|
|  |
|
| |
| Contact |
|
 |
|
 |
|
||
ch_env workdir "/var/www/htdocs/SURFACE/tmp" ch_env objdir "/var/www/htdocs/SURFACE/tmp" ch_env commdir "/var/www/htdocs/SURFACE/tmp" include "std.def" # standard definitions r_lib sf_set em86 # surface parameters of McLachlan and Eisenberg 1986 time 1 echo "wk_obj(2)", wk_obj(2) r_pdb wk_obj(2), heavy, _nohyd asc sf_val(asc,full) listob listml listre listat quit
This Script is used to read PDB protein structure file (1crn.brk, here), calculates the surface analytically and displays the result.
# program package ASC/GM # version 2.1 (April 1995) # # Author: Frank Eisenhaber # # ch_env workdir "/booby1/adm_bork/www/htdocs/ASC_2.12/" ch_env objdir "/data/pdb/" ch_env commdir "/booby1/adm_bork/www/htdocs/ASC_2.12/" # The above environment settings have to be included whenever you # submit a script to the EMBL; # that's because ASC started by the WWW server won't run in it's # default directory. # # If you run ASC at your site, the settings have to be: # # workdir: the directory to copy the output to # objdir : the location of your pdb-files # commdir: where you place your scripts and the file "std.def" # include "std.def" # standard definitions r_lib sf_set em86 # surface parameters of McLachlan and Eisenberg 1986 time 1 # input of first molecule r_pdb "1crn.brk", heavy, _nohyd # # other options for input # # r_msf "1crn.msf", em86 # r_msf "1crn_sfty.msf", "sfmcla.sfty" # r_xyzr "1crn.xyzr" # # If strings are required as parameters of commands, the user may # apply the wk_obj-string array: # # 1) Prior to invoking asc, issue the command # # setenv wk_obj2 1crn.brk # # if 1crn.brk is the required string. # # 2) The corresponding command in the script asc_start would be # # r_pdb wk_obj(2) # # The number 2 may be replaced by any digit from 0-9, there are 10 # predefined strings wk_obj() available. This option is useful, if # many structures have to be treated in a similar manner and asc is # called as system call from another program or a csh-script. # # !!! this is only for the use at your site !!! # # !! never set one of the wk_obj(n) when submitting a job to the EMBL !! # # # calculate surface of current selection of active atoms # (all heavy atoms of 1crn) # asc # # show full results of surface energy calculation # sf_val(asc,full) # # print different listings # listob # list of the objects currently hold listml # list of the selected molecules listre # list of the selected residues listat # list of the selected atoms # end of command script. # Finish the session with quit # quit
Below, you see the corresponding output for the above example.
The lines starting with 'asc >' respond to the script input, all the others are produces by ASC.
Start of Package ASC - Analytical Surface Calculation
*****************************************************
Copyright 1992-1994 by Frank Eisenhaber
All rights reserved
Time of program execution : Tue May 2 11:12:37 1995
non-default command file : asc_cal_sf
non-default protocol file : asc_cal.out
operating system : SGI IRIX64
program version : 2.10
asc > {
asc > ch_env workdir "/booby1/adm_bork/www/htdocs/ASC.21/"
asc > ch_env objdir "/data/pdb/"
asc > ch_env commdir "/booby1/adm_bork/www/htdocs/ASC.21/"
asc > include "std.def"
asc > {
asc > define COMMDIR commdir()
asc > define WORKDIR workdir()
asc > define LIBDIR libdir()
asc > define OBJDIR objdir()
asc > define PI (atan(1.)*4.)
asc > }
asc > r_lib
rwlb_sfty: 9 set(s) with 56 pairs of surf.energy parameters read
rwlb_retp: std.topology of 32 residues with 390 atoms is read
rwlb_ps_e: 58 atom parameters read (periodic system of elements)
asc > sf_set em86
sel. sf_set: em86 (equiv.we92); 2.80 <= 6 radii <= 3.30
asc > time 1
asc > r_pdb "1crn.brk", heavy, _nohyd
rw_pdb: new independent object(No. 1): 1crn.brk , selection code 01013
rw_pdb: selection of 327 atom(s), 46 residue(s) and 1 molecule(s)
pdb_lbre: include standard residue information for object 1
pdb_lbre: mode=2,i.e. check PDB-order and completeness(heavy atoms)
asc > asc
sfp0: 327 atom(s) of actual segment selected for sf-computation
sfp0: 52 chem.group(s) of actual segment selected for sf-comp.
The cpu-time consumption is 0:00:00,10.
The cpu-time consumption is 0:00:00,57.
The cpu-time consumption is 0:00:00,61.
analytically calculated area of molecule(s) : 2988.270
asc > sf_val(asc,full)
mode of surface calculation : analytical
surface energy sets em86 we92
surface(mode= 1):a= 2988.270, e1= 24.501, e2= -87.429
hydrophobic : A1= 2085.711, A2= 2066.195
hydrophilic : A1= 902.559, A2= 922.075
due to type 1:a= 2066.195, e1= 33.059, e2= 24.794 * 202 atom(s)
due to type 2:a= 590.098, e1= -3.541, e2= -68.451 * 62 atom(s)
due to type 3:a= 50.183, e1= -1.204, e2= -8.782 * 2 atom(s)
due to type 4:a= 202.067, e1= -1.212, e2= -23.440 * 53 atom(s)
due to type 5:a= 60.210, e1= -3.010, e2= -11.199 * 2 atom(s)
due to type 6:a= 19.516, e1= 0.410, e2= -0.351 * 6 atom(s)
asc > listob
*** list of all objects (number = 1) currently hold ***
i Nr. dep. name
1 1 0 1crn.brk =first_ob =last_ob
asc > listml
*** list of 1 selected molecule(s) ***
i Nr. name object residues atoms
1 1 1crn 1 46 327
asc > listre
*** list of 46 selected residue(s) ***
or.Nr (ct.Nr) name type molecule atoms surface(asc)
1 ( 1) THR T aa 1 7 74.9
2 ( 2) THR T aa 1 7 20.6
3 ( 3) CYS C aa 1 6 0.0
4 ( 4) CYS C aa 1 6 0.0
5 ( 5) PRO P aa 1 7 55.7
6 ( 6) SER S aa 1 6 47.3
7 ( 7) ILE I aa 1 8 129.5
8 ( 8) VAL V aa 1 7 105.3
9 ( 9) ALA A aa 1 5 7.2
10 ( 10) ARG R aa 1 11 60.2
11 ( 11) SER S aa 1 6 58.8
12 ( 12) ASN N aa 1 8 70.5
13 ( 13) PHE F aa 1 11 7.9
14 ( 14) ASN N aa 1 8 82.2
15 ( 15) VAL V aa 1 7 98.6
16 ( 16) CYS C aa 1 6 18.5
17 ( 17) ARG R aa 1 11 93.5
18 ( 18) LEU L aa 1 8 145.0
19 ( 19) PRO P aa 1 7 114.9
20 ( 20) GLY G aa 1 4 52.9
21 ( 21) THR T aa 1 7 33.6
22 ( 22) PRO P aa 1 7 84.5
23 ( 23) GLU E aa 1 9 60.3
24 ( 24) ALA A aa 1 5 62.1
25 ( 25) ILE I aa 1 8 104.6
26 ( 26) CYS C aa 1 6 0.0
27 ( 27) ALA A aa 1 5 11.2
28 ( 28) THR T aa 1 7 120.1
29 ( 29) TYR Y aa 1 12 163.6
30 ( 30) THR T aa 1 7 24.0
31 ( 31) GLY G aa 1 4 36.9
32 ( 32) CYS C aa 1 6 3.7
33 ( 33) ILE I aa 1 8 52.7
34 ( 34) ILE I aa 1 8 79.2
35 ( 35) ILE I aa 1 8 34.8
36 ( 36) PRO P aa 1 7 146.3
37 ( 37) GLY G aa 1 4 42.1
38 ( 38) ALA A aa 1 5 87.5
39 ( 39) THR T aa 1 7 120.5
40 ( 40) CYS C aa 1 6 43.7
41 ( 41) PRO P aa 1 7 58.5
42 ( 42) GLY G aa 1 4 75.5
43 ( 43) ASP D aa 1 8 102.4
44 ( 44) TYR Y aa 1 12 58.8
45 ( 45) ALA A aa 1 5 72.7
46 ( 46) ASNt N aa 1 9 65.1
asc > listat
*** list of 327 selected atom(s) ***
or.Nr (ct.Nr) name type residue ml x y z surface(asc)
1 ( 1) N 351 1THR 1 17.047 14.099 3.625 22.9
2 ( 2) CA 241 1THR 1 16.967 12.784 4.338 13.6
3 ( 3) C 211 1THR 1 15.685 12.755 5.133 0.0
4 ( 4) O 411 1THR 1 15.268 13.825 5.594 0.0
5 ( 5) CB 244 1THR 1 18.170 12.703 5.337 0.2
6 ( 6) OG1 472 1THR 1 19.334 12.829 4.463 17.2
7 ( 7) CG2 294 1THR 1 18.150 11.546 6.304 21.0
8 ( 8) N 351 2THR 1 15.115 11.555 5.265 3.8
9 ( 9) CA 241 2THR 1 13.856 11.469 6.066 0.0
10 ( 10) C 211 2THR 1 14.164 10.785 7.379 0.0
11 ( 11) O 411 2THR 1 14.993 9.862 7.443 4.8
12 ( 12) CB 244 2THR 1 12.732 10.711 5.261 0.0
13 ( 13) OG1 472 2THR 1 13.308 9.439 4.926 9.5
14 ( 14) CG2 294 2THR 1 12.484 11.442 3.895 2.5
15 ( 15) N 351 3CYS 1 13.488 11.241 8.417 0.0
16 ( 16) CA 241 3CYS 1 13.660 10.707 9.787 0.0
17 ( 17) C 211 3CYS 1 12.269 10.431 10.323 0.0
18 ( 18) O 411 3CYS 1 11.393 11.308 10.185 0.0
19 ( 19) CB 276 3CYS 1 14.368 11.748 10.691 0.0
20 ( 20) SG 511 3CYS 1 15.885 12.426 10.016 0.0
21 ( 21) N 351 4CYS 1 12.019 9.272 10.928 0.0
22 ( 22) CA 241 4CYS 1 10.646 8.991 11.408 0.0
23 ( 23) C 211 4CYS 1 10.654 8.793 12.919 0.0
24 ( 24) O 411 4CYS 1 11.659 8.296 13.491 0.0
25 ( 25) CB 276 4CYS 1 10.057 7.752 10.682 0.0
26 ( 26) SG 511 4CYS 1 9.837 8.018 8.904 0.0
27 ( 27) N 311 5PRO 1 9.561 9.108 13.563 0.0
28 ( 28) CA 242 5PRO 1 9.448 9.034 15.012 0.0
29 ( 29) C 211 5PRO 1 9.288 7.670 15.606 0.2
30 ( 30) O 411 5PRO 1 9.490 7.519 16.819 20.3
31 ( 31) CB 272 5PRO 1 8.230 9.957 15.345 21.9
32 ( 32) CG 272 5PRO 1 7.338 9.786 14.114 13.4
33 ( 33) CD 275 5PRO 1 8.366 9.804 12.958 0.0
34 ( 34) N 351 6SER 1 8.875 6.686 14.796 0.0
35 ( 35) CA 241 6SER 1 8.673 5.314 15.279 2.0
36 ( 36) C 211 6SER 1 8.753 4.376 14.083 0.0
37 ( 37) O 411 6SER 1 8.726 4.858 12.923 0.0
38 ( 38) CB 273 6SER 1 7.340 5.121 15.996 37.4
39 ( 39) OG 471 6SER 1 6.274 5.220 15.031 8.0
40 ( 40) N 351 7ILE 1 8.881 3.075 14.358 3.0
41 ( 41) CA 241 7ILE 1 8.912 2.083 13.258 0.4
42 ( 42) C 211 7ILE 1 7.581 2.090 12.506 0.0
43 ( 43) O 411 7ILE 1 7.670 2.031 11.245 0.1
44 ( 44) CB 243 7ILE 1 9.207 0.677 13.924 7.4
45 ( 45) CG1 271 7ILE 1 10.714 0.702 14.312 9.8
46 ( 46) CG2 292 7ILE 1 8.811 -0.477 12.969 41.9
47 ( 47) CD1 293 7ILE 1 11.185 -0.516 15.142 66.9
48 ( 48) N 351 8VAL 1 6.458 2.162 13.159 0.5
49 ( 49) CA 241 8VAL 1 5.145 2.209 12.453 2.3
50 ( 50) C 211 8VAL 1 5.115 3.379 11.461 0.0
51 ( 51) O 411 8VAL 1 4.664 3.268 10.343 0.0
52 ( 52) CB 243 8VAL 1 3.995 2.354 13.478 2.9
53 ( 53) CG1 292 8VAL 1 2.716 2.891 12.869 37.7
54 ( 54) CG2 292 8VAL 1 3.758 1.032 14.208 62.0
55 ( 55) N 351 9ALA 1 5.606 4.546 11.941 0.0
56 ( 56) CA 241 9ALA 1 5.598 5.767 11.082 1.5
57 ( 57) C 211 9ALA 1 6.441 5.527 9.850 0.0
58 ( 58) O 411 9ALA 1 6.052 5.933 8.744 0.0
59 ( 59) CB 291 9ALA 1 6.022 6.977 11.891 5.7
60 ( 60) N 351 10ARG 1 7.647 4.909 10.005 0.0
61 ( 61) CA 241 10ARG 1 8.496 4.609 8.837 0.0
62 ( 62) C 211 10ARG 1 7.798 3.609 7.876 0.0
63 ( 63) O 411 10ARG 1 7.878 3.778 6.651 0.0
64 ( 64) CB 271 10ARG 1 9.847 4.020 9.305 1.8
65 ( 65) CG 271 10ARG 1 10.752 3.607 8.149 19.2
66 ( 66) CD 274 10ARG 1 11.226 4.699 7.244 6.2
67 ( 67) NE 352 10ARG 1 12.143 5.571 8.035 2.4
68 ( 68) CZ 222 10ARG 1 12.758 6.609 7.443 6.7
69 ( 69) NH1 361 10ARG 1 12.539 6.932 6.158 13.4
70 ( 70) NH2 361 10ARG 1 13.601 7.322 8.202 10.5
71 ( 71) N 351 11SER 1 7.186 2.582 8.445 0.0
72 ( 72) CA 241 11SER 1 6.500 1.584 7.565 4.6
73 ( 73) C 211 11SER 1 5.382 2.313 6.773 0.7
74 ( 74) O 411 11SER 1 5.213 2.016 5.557 1.0
75 ( 75) CB 273 11SER 1 5.908 0.462 8.400 30.1
76 ( 76) OG 471 11SER 1 6.990 -0.272 9.012 22.4
77 ( 77) N 351 12ASN 1 4.648 3.182 7.446 0.0
78 ( 78) CA 241 12ASN 1 3.545 3.935 6.751 1.1
79 ( 79) C 211 12ASN 1 4.107 4.851 5.691 0.0
80 ( 80) O 411 12ASN 1 3.536 5.001 4.617 1.0
81 ( 81) CB 271 12ASN 1 2.663 4.677 7.748 1.4
82 ( 82) CG 212 12ASN 1 1.802 3.735 8.610 9.1
83 ( 83) OD1 412 12ASN 1 1.567 2.613 8.165 26.6
84 ( 84) ND2 362 12ASN 1 1.394 4.252 9.767 31.3
85 ( 85) N 351 13PHE 1 5.259 5.498 6.005 0.0
86 ( 86) CA 241 13PHE 1 5.929 6.358 5.055 0.0
87 ( 87) C 211 13PHE 1 6.304 5.578 3.799 0.0
88 ( 88) O 411 13PHE 1 6.136 6.072 2.653 0.0
89 ( 89) CB 271 13PHE 1 7.183 6.994 5.754 0.0
90 ( 90) CG 223 13PHE 1 7.884 8.006 4.883 0.0
91 ( 91) CD1 251 13PHE 1 8.906 7.586 4.027 0.0
92 ( 92) CD2 251 13PHE 1 7.532 9.373 4.983 0.0
93 ( 93) CE1 251 13PHE 1 9.560 8.539 3.194 7.9
94 ( 94) CE2 251 13PHE 1 8.176 10.281 4.145 0.0
95 ( 95) CZ 251 13PHE 1 9.141 9.845 3.292 0.0
96 ( 96) N 351 14ASN 1 6.900 4.390 3.989 0.0
97 ( 97) CA 241 14ASN 1 7.331 3.607 2.791 1.0
98 ( 98) C 211 14ASN 1 6.116 3.210 1.915 1.4
99 ( 99) O 411 14ASN 1 6.240 3.144 0.684 2.9
100 ( 100) CB 271 14ASN 1 8.145 2.404 3.240 19.2
101 ( 101) CG 212 14ASN 1 9.555 2.856 3.730 9.7
102 ( 102) OD1 412 14ASN 1 10.013 3.895 3.323 13.8
103 ( 103) ND2 362 14ASN 1 10.120 1.956 4.539 34.1
104 ( 104) N 351 15VAL 1 4.993 2.927 2.571 0.0
105 ( 105) CA 241 15VAL 1 3.782 2.599 1.742 0.0
106 ( 106) C 211 15VAL 1 3.296 3.871 1.004 0.1
107 ( 107) O 411 15VAL 1 2.947 3.817 -0.189 1.6
108 ( 108) CB 243 15VAL 1 2.698 1.953 2.608 2.3
109 ( 109) CG1 292 15VAL 1 1.384 1.826 1.806 50.7
110 ( 110) CG2 292 15VAL 1 3.174 0.533 3.005 43.9
111 ( 111) N 351 16CYS 1 3.321 4.987 1.720 0.4
112 ( 112) CA 241 16CYS 1 2.890 6.285 1.126 10.2
113 ( 113) C 211 16CYS 1 3.687 6.597 -0.111 0.0
114 ( 114) O 411 16CYS 1 3.200 7.147 -1.103 0.2
115 ( 115) CB 276 16CYS 1 3.039 7.369 2.240 0.1
116 ( 116) SG 511 16CYS 1 2.559 9.014 1.649 7.6
117 ( 117) N 351 17ARG 1 4.997 6.227 -0.100 0.0
118 ( 118) CA 241 17ARG 1 5.895 6.489 -1.213 0.0
119 ( 119) C 211 17ARG 1 5.738 5.560 -2.409 2.1
120 ( 120) O 411 17ARG 1 6.228 5.901 -3.507 7.9
121 ( 121) CB 271 17ARG 1 7.370 6.507 -0.731 13.0
122 ( 122) CG 271 17ARG 1 7.717 7.687 0.206 1.5
123 ( 123) CD 274 17ARG 1 7.949 8.947 -0.615 0.0
124 ( 124) NE 352 17ARG 1 9.212 8.856 -1.337 5.5
125 ( 125) CZ 222 17ARG 1 9.537 9.533 -2.431 4.4
126 ( 126) NH1 361 17ARG 1 8.659 10.350 -3.032 12.3
127 ( 127) NH2 361 17ARG 1 10.793 9.491 -2.899 46.8
128 ( 128) N 351 18LEU 1 5.051 4.411 -2.204 0.0
129 ( 129) CA 241 18LEU 1 4.933 3.431 -3.326 2.3
130 ( 130) C 211 18LEU 1 4.397 4.014 -4.620 3.0
131 ( 131) O 411 18LEU 1 4.988 3.755 -5.687 25.6
132 ( 132) CB 271 18LEU 1 4.196 2.184 -2.863 9.3
133 ( 133) CG 243 18LEU 1 4.960 1.178 -1.991 0.7
134 ( 134) CD1 292 18LEU 1 3.907 0.097 -1.634 44.8
135 ( 135) CD2 292 18LEU 1 6.129 0.606 -2.768 59.4
136 ( 136) N 311 19PRO 1 3.329 4.795 -4.543 0.0
137 ( 137) CA 242 19PRO 1 2.792 5.376 -5.797 10.9
138 ( 138) C 211 19PRO 1 3.573 6.540 -6.322 5.1
139 ( 139) O 411 19PRO 1 3.260 7.045 -7.422 28.4
140 ( 140) CB 272 19PRO 1 1.358 5.766 -5.472 35.8
141 ( 141) CG 272 19PRO 1 1.223 5.694 -3.993 28.9
142 ( 142) CD 275 19PRO 1 2.421 4.941 -3.408 5.7
143 ( 143) N 351 20GLY 1 4.565 7.047 -5.559 0.0
144 ( 144) CA 278 20GLY 1 5.366 8.191 -6.018 28.3
145 ( 145) C 211 20GLY 1 5.007 9.481 -5.280 5.8
146 ( 146) O 411 20GLY 1 5.535 10.510 -5.730 18.8
147 ( 147) N 351 21THR 1 4.181 9.438 -4.262 0.9
148 ( 148) CA 241 21THR 1 3.767 10.609 -3.513 5.7
149 ( 149) C 211 21THR 1 5.017 11.397 -3.042 0.0
150 ( 150) O 411 21THR 1 5.947 10.757 -2.523 0.0
151 ( 151) CB 244 21THR 1 2.992 10.188 -2.225 0.0
152 ( 152) OG1 472 21THR 1 2.051 9.144 -2.623 10.7
153 ( 153) CG2 294 21THR 1 2.260 11.349 -1.551 16.4
154 ( 154) N 311 22PRO 1 4.971 12.703 -3.176 0.0
155 ( 155) CA 242 22PRO 1 6.143 13.513 -2.696 6.3
156 ( 156) C 211 22PRO 1 6.400 13.233 -1.225 0.0
157 ( 157) O 411 22PRO 1 5.485 13.061 -0.382 0.0
158 ( 158) CB 272 22PRO 1 5.703 14.969 -2.920 20.7
159 ( 159) CG 272 22PRO 1 4.676 14.893 -3.996 39.3
160 ( 160) CD 275 22PRO 1 3.964 13.567 -3.811 18.2
161 ( 161) N 351 23GLU 1 7.728 13.297 -0.921 4.4
162 ( 162) CA 241 23GLU 1 8.114 13.103 0.500 0.0
163 ( 163) C 211 23GLU 1 7.427 14.073 1.410 0.0
164 ( 164) O 411 23GLU 1 7.036 13.682 2.540 0.0
165 ( 165) CB 271 23GLU 1 9.648 13.285 0.660 5.4
166 ( 166) CG 271 23GLU 1 10.440 12.093 0.063 3.4
167 ( 167) CD 213 23GLU 1 11.941 12.170 0.391 13.4
168 ( 168) OE1 414 23GLU 1 12.416 13.225 0.681 13.5
169 ( 169) OE2 414 23GLU 1 12.539 11.070 0.292 20.2
170 ( 170) N 351 24ALA 1 7.212 15.334 0.966 1.9
171 ( 171) CA 241 24ALA 1 6.614 16.317 1.913 1.2
172 ( 172) C 211 24ALA 1 5.212 15.936 2.350 1.4
173 ( 173) O 411 24ALA 1 4.782 16.166 3.495 2.5
174 ( 174) CB 291 24ALA 1 6.605 17.695 1.246 55.0
175 ( 175) N 351 25ILE 1 4.445 15.318 1.405 0.0
176 ( 176) CA 241 25ILE 1 3.074 14.894 1.756 0.0
177 ( 177) C 211 25ILE 1 3.085 13.643 2.645 0.0
178 ( 178) O 411 25ILE 1 2.315 13.523 3.578 0.3
179 ( 179) CB 243 25ILE 1 2.204 14.637 0.462 0.0
180 ( 180) CG1 271 25ILE 1 1.815 16.048 -0.129 20.1
181 ( 181) CG2 292 25ILE 1 0.903 13.864 0.811 28.4
182 ( 182) CD1 293 25ILE 1 0.756 16.761 0.757 55.9
183 ( 183) N 351 26CYS 1 4.032 12.764 2.313 0.0
184 ( 184) CA 241 26CYS 1 4.180 11.549 3.187 0.0
185 ( 185) C 211 26CYS 1 4.632 11.944 4.596 0.0
186 ( 186) O 411 26CYS 1 4.227 11.252 5.547 0.0
187 ( 187) CB 276 26CYS 1 5.038 10.518 2.539 0.0
188 ( 188) SG 511 26CYS 1 4.349 9.794 1.022 0.0
189 ( 189) N 351 27ALA 1 5.408 13.012 4.694 0.0
190 ( 190) CA 241 27ALA 1 5.879 13.502 6.026 0.0
191 ( 191) C 211 27ALA 1 4.696 13.908 6.882 1.3
192 ( 192) O 411 27ALA 1 4.528 13.422 8.025 0.3
193 ( 193) CB 291 27ALA 1 6.880 14.615 5.830 9.6
194 ( 194) N 351 28THR 1 3.827 14.802 6.358 0.0
195 ( 195) CA 241 28THR 1 2.691 15.221 7.194 6.2
196 ( 196) C 211 28THR 1 1.672 14.132 7.434 2.4
197 ( 197) O 411 28THR 1 0.947 14.112 8.468 24.2
198 ( 198) CB 244 28THR 1 1.986 16.520 6.614 17.1
199 ( 199) OG1 472 28THR 1 1.664 16.221 5.230 8.9
200 ( 200) CG2 294 28THR 1 2.914 17.739 6.700 61.3
201 ( 201) N 351 29TYR 1 1.621 13.190 6.511 0.3
202 ( 202) CA 241 29TYR 1 0.715 12.045 6.657 6.1
203 ( 203) C 211 29TYR 1 1.125 11.125 7.815 0.3
204 ( 204) O 411 29TYR 1 0.286 10.632 8.545 21.7
205 ( 205) CB 271 29TYR 1 0.755 11.229 5.322 2.1
206 ( 206) CG 223 29TYR 1 -0.203 10.044 5.354 2.1
207 ( 207) CD1 251 29TYR 1 -1.547 10.337 5.645 21.4
208 ( 208) CD2 251 29TYR 1 0.193 8.750 5.100 0.9
209 ( 209) CE1 251 29TYR 1 -2.496 9.329 5.673 36.1
210 ( 210) CE2 251 29TYR 1 -0.801 7.705 5.156 21.5
211 ( 211) CZ 227 29TYR 1 -2.079 8.031 5.430 12.0
212 ( 212) OH 473 29TYR 1 -3.097 7.057 5.458 39.0
213 ( 213) N 351 30THR 1 2.470 10.984 7.995 0.0
214 ( 214) CA 241 30THR 1 2.986 9.994 8.950 4.5
215 ( 215) C 211 30THR 1 3.609 10.505 10.230 6.6
216 ( 216) O 411 30THR 1 3.766 9.715 11.186 12.6
217 ( 217) CB 244 30THR 1 4.076 9.103 8.225 0.0
218 ( 218) OG1 472 30THR 1 5.125 10.027 7.824 0.0
219 ( 219) CG2 294 30THR 1 3.493 8.324 7.035 0.4
220 ( 220) N 351 31GLY 1 3.984 11.764 10.241 1.0
221 ( 221) CA 278 31GLY 1 4.769 12.336 11.360 31.6
222 ( 222) C 211 31GLY 1 6.255 12.243 11.106 1.0
223 ( 223) O 411 31GLY 1 7.037 12.750 11.954 3.4
224 ( 224) N 351 32CYS 1 6.710 11.631 9.992 0.0
225 ( 225) CA 241 32CYS 1 8.140 11.694 9.635 0.0
226 ( 226) C 211 32CYS 1 8.500 13.141 9.206 0.0
227 ( 227) O 411 32CYS 1 7.581 13.949 8.944 3.7
228 ( 228) CB 276 32CYS 1 8.504 10.686 8.530 0.0
229 ( 229) SG 511 32CYS 1 8.048 8.987 8.881 0.0
230 ( 230) N 351 33ILE 1 9.793 13.410 9.173 0.0
231 ( 231) CA 241 33ILE 1 10.280 14.760 8.823 2.1
232 ( 232) C 211 33ILE 1 11.346 14.658 7.743 0.0
233 ( 233) O 411 33ILE 1 11.971 13.583 7.552 0.0
234 ( 234) CB 243 33ILE 1 10.790 15.535 10.085 5.9
235 ( 235) CG1 271 33ILE 1 12.059 14.803 10.671 0.0
236 ( 236) CG2 292 33ILE 1 9.684 15.686 11.138 28.3
237 ( 237) CD1 293 33ILE 1 12.733 15.676 11.781 16.5
238 ( 238) N 351 34ILE 1 11.490 15.773 7.038 4.4
239 ( 239) CA 241 34ILE 1 12.552 15.877 6.036 0.0
240 ( 240) C 211 34ILE 1 13.590 16.917 6.560 0.4
241 ( 241) O 411 34ILE 1 13.168 18.006 6.945 21.7
242 ( 242) CB 243 34ILE 1 11.987 16.360 4.681 6.8
243 ( 243) CG1 271 34ILE 1 10.914 15.338 4.163 0.2
244 ( 244) CG2 292 34ILE 1 13.131 16.517 3.629 28.5
245 ( 245) CD1 293 34ILE 1 10.151 16.024 2.938 17.2
246 ( 246) N 351 35ILE 1 14.856 16.493 6.536 0.0
247 ( 247) CA 241 35ILE 1 15.930 17.454 6.941 0.1
248 ( 248) C 211 35ILE 1 16.913 17.550 5.819 1.6
249 ( 249) O 411 35ILE 1 17.097 16.660 4.970 1.1
250 ( 250) CB 243 35ILE 1 16.622 16.995 8.285 2.8
251 ( 251) CG1 271 35ILE 1 17.360 15.651 8.067 0.0
252 ( 252) CG2 292 35ILE 1 15.592 16.974 9.434 21.8
253 ( 253) CD1 293 35ILE 1 18.298 15.206 9.219 7.4
254 ( 254) N 311 36PRO 1 17.664 18.669 5.806 0.0
255 ( 255) CA 242 36PRO 1 18.635 18.861 4.738 11.4
256 ( 256) C 211 36PRO 1 19.925 18.042 4.949 2.4
257 ( 257) O 411 36PRO 1 20.593 17.742 3.945 28.4
258 ( 258) CB 272 36PRO 1 18.945 20.364 4.783 36.6
259 ( 259) CG 272 36PRO 1 18.238 20.937 5.908 41.8
260 ( 260) CD 275 36PRO 1 17.371 19.900 6.596 25.7
261 ( 261) N 351 37GLY 1 20.172 17.730 6.217 3.6
262 ( 262) CA 278 37GLY 1 21.452 16.969 6.513 34.8
263 ( 263) C 211 37GLY 1 21.143 15.478 6.427 3.5
264 ( 264) O 411 37GLY 1 20.138 15.023 5.878 0.1
265 ( 265) N 351 38ALA 1 22.055 14.701 7.032 5.4
266 ( 266) CA 241 38ALA 1 22.019 13.242 7.020 0.0
267 ( 267) C 211 38ALA 1 21.944 12.628 8.396 0.6
268 ( 268) O 411 38ALA 1 21.869 11.387 8.435 20.4
269 ( 269) CB 291 38ALA 1 23.246 12.697 6.275 61.1
270 ( 270) N 351 39THR 1 21.894 13.435 9.436 1.0
271 ( 271) CA 241 39THR 1 21.936 12.911 10.809 3.6
272 ( 272) C 211 39THR 1 20.615 13.191 11.521 0.0
273 ( 273) O 411 39THR 1 20.357 14.317 11.948 11.9
274 ( 274) CB 244 39THR 1 23.131 13.601 11.593 16.1
275 ( 275) OG1 472 39THR 1 24.284 13.401 10.709 27.9
276 ( 276) CG2 294 39THR 1 23.340 12.935 12.962 60.0
277 ( 277) N 351 40CYS 1 19.827 12.110 11.642 5.5
278 ( 278) CA 241 40CYS 1 18.504 12.312 12.298 0.0
279 ( 279) C 211 40CYS 1 18.684 12.451 13.784 0.3
280 ( 280) O 411 40CYS 1 19.533 11.718 14.362 16.7
281 ( 281) CB 276 40CYS 1 17.582 11.117 11.996 9.2
282 ( 282) SG 511 40CYS 1 17.199 10.929 10.237 11.9
283 ( 283) N 311 41PRO 1 17.880 13.266 14.426 0.0
284 ( 284) CA 242 41PRO 1 17.924 13.421 15.877 10.7
285 ( 285) C 211 41PRO 1 17.392 12.206 16.594 1.0
286 ( 286) O 411 41PRO 1 16.652 11.368 16.033 0.1
287 ( 287) CB 272 41PRO 1 17.076 14.658 16.145 28.7
288 ( 288) CG 272 41PRO 1 16.098 14.689 14.997 12.8
289 ( 289) CD 275 41PRO 1 16.859 14.150 13.779 5.3
290 ( 290) N 351 42GLY 1 17.728 12.124 17.884 14.9
291 ( 291) CA 278 42GLY 1 17.334 10.956 18.691 36.5
292 ( 292) C 211 42GLY 1 15.875 10.688 18.871 7.5
293 ( 293) O 411 42GLY 1 15.434 9.550 19.166 16.6
294 ( 294) N 351 43ASP 1 15.036 11.747 18.715 2.0
295 ( 295) CA 241 43ASP 1 13.564 11.573 18.836 7.6
296 ( 296) C 211 43ASP 1 12.936 11.227 17.470 2.4
297 ( 297) O 411 43ASP 1 11.720 11.040 17.428 7.3
298 ( 298) CB 271 43ASP 1 12.933 12.737 19.580 33.8
299 ( 299) CG 213 43ASP 1 13.140 14.094 18.958 14.2
300 ( 300) OD1 414 43ASP 1 14.109 14.303 18.212 5.2
301 ( 301) OD2 414 43ASP 1 12.267 14.963 19.265 30.0
302 ( 302) N 351 44TYR 1 13.725 11.174 16.425 0.0
303 ( 303) CA 241 44TYR 1 13.257 10.745 15.081 0.0
304 ( 304) C 211 44TYR 1 14.275 9.687 14.612 0.0
305 ( 305) O 411 44TYR 1 14.930 9.862 13.568 0.0
306 ( 306) CB 271 44TYR 1 13.200 11.914 14.071 0.0
307 ( 307) CG 223 44TYR 1 12.000 12.819 14.399 0.0
308 ( 308) CD1 251 44TYR 1 12.119 13.853 15.332 0.2
309 ( 309) CD2 251 44TYR 1 10.775 12.617 13.762 0.0
310 ( 310) CE1 251 44TYR 1 11.045 14.675 15.610 17.4
311 ( 311) CE2 251 44TYR 1 9.676 13.433 14.048 0.8
312 ( 312) CZ 227 44TYR 1 9.802 14.456 14.996 5.3
313 ( 313) OH 473 44TYR 1 8.740 15.265 15.269 35.2
314 ( 314) N 351 45ALA 1 14.342 8.640 15.422 0.4
315 ( 315) CA 241 45ALA 1 15.445 7.667 15.246 4.9
316 ( 316) C 211 45ALA 1 15.171 6.533 14.280 2.6
317 ( 317) O 411 45ALA 1 16.093 5.705 14.039 26.4
318 ( 318) CB 291 45ALA 1 15.680 7.099 16.682 38.3
319 ( 319) N 351 46ASNt 1 13.966 6.502 13.739 0.0
320 ( 320) CA 241 46ASNt 1 13.512 5.395 12.878 4.6
321 ( 321) C 214 46ASNt 1 13.311 5.853 11.455 8.5
322 ( 322) O 413 46ASNt 1 13.733 6.929 11.026 2.5
323 ( 323) CB 271 46ASNt 1 12.266 4.769 13.501 1.2
324 ( 324) CG 212 46ASNt 1 12.538 4.304 14.922 0.9
325 ( 325) OD1 412 46ASNt 1 11.982 4.849 15.886 12.3
326 ( 326) ND2 362 46ASNt 1 13.407 3.298 15.015 29.9
327 ( 327) OXT 413 46ASNt 1 12.703 4.973 10.746 5.2
asc > quit
Normal Termination of ASC.