USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 28 THR OG1 : rot 40:sc= 1.03 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0603 (180deg=-0.0603) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 78:sc= 1.17 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.81! K(o=-1.8!,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.572 -4.042 -3.146 1.00 41.23 N ATOM 2 CA GLY A 1 5.114 -5.288 -2.691 1.00 33.30 C ATOM 3 C GLY A 1 5.525 -5.528 -1.271 1.00 70.55 C ATOM 4 O GLY A 1 5.527 -6.666 -0.805 1.00 63.21 O ATOM 0 H2 GLY A 1 5.273 -3.901 -4.132 1.00 41.23 H new ATOM 0 HA2 GLY A 1 4.028 -5.331 -2.771 1.00 33.30 H new ATOM 0 HA3 GLY A 1 5.512 -6.079 -3.327 1.00 33.30 H new ATOM 8 N LEU A 2 5.909 -4.461 -0.572 1.00 62.14 N ATOM 9 CA LEU A 2 6.274 -4.605 0.824 1.00 3.13 C ATOM 10 C LEU A 2 5.564 -3.528 1.632 1.00 40.11 C ATOM 11 O LEU A 2 5.767 -2.339 1.376 1.00 65.02 O ATOM 12 CB LEU A 2 7.782 -4.469 0.976 1.00 34.33 C ATOM 13 CG LEU A 2 8.376 -4.870 2.319 1.00 54.45 C ATOM 14 CD1 LEU A 2 8.155 -6.348 2.579 1.00 64.32 C ATOM 15 CD2 LEU A 2 9.853 -4.533 2.360 1.00 20.10 C ATOM 0 H LEU A 2 5.973 -3.513 -0.943 1.00 62.14 H new ATOM 0 HA LEU A 2 5.975 -5.588 1.188 1.00 3.13 H new ATOM 0 HB2 LEU A 2 8.257 -5.071 0.201 1.00 34.33 H new ATOM 0 HB3 LEU A 2 8.051 -3.430 0.782 1.00 34.33 H new ATOM 0 HG LEU A 2 7.872 -4.308 3.105 1.00 54.45 H new ATOM 0 HD11 LEU A 2 8.586 -6.616 3.543 1.00 64.32 H new ATOM 0 HD12 LEU A 2 7.086 -6.560 2.588 1.00 64.32 H new ATOM 0 HD13 LEU A 2 8.634 -6.931 1.793 1.00 64.32 H new ATOM 0 HD21 LEU A 2 10.266 -4.825 3.326 1.00 20.10 H new ATOM 0 HD22 LEU A 2 10.371 -5.071 1.566 1.00 20.10 H new ATOM 0 HD23 LEU A 2 9.986 -3.460 2.218 1.00 20.10 H new ATOM 27 N PRO A 3 4.680 -3.896 2.567 1.00 22.41 N ATOM 28 CA PRO A 3 3.935 -2.931 3.366 1.00 31.43 C ATOM 29 C PRO A 3 4.809 -2.233 4.401 1.00 34.11 C ATOM 30 O PRO A 3 4.813 -2.583 5.584 1.00 51.23 O ATOM 31 CB PRO A 3 2.838 -3.754 4.050 1.00 1.45 C ATOM 32 CG PRO A 3 2.920 -5.117 3.449 1.00 20.15 C ATOM 33 CD PRO A 3 4.321 -5.271 2.936 1.00 32.12 C ATOM 0 HA PRO A 3 3.537 -2.131 2.742 1.00 31.43 H new ATOM 0 HB2 PRO A 3 2.992 -3.792 5.128 1.00 1.45 H new ATOM 0 HB3 PRO A 3 1.856 -3.312 3.884 1.00 1.45 H new ATOM 0 HG2 PRO A 3 2.692 -5.883 4.191 1.00 20.15 H new ATOM 0 HG3 PRO A 3 2.196 -5.229 2.642 1.00 20.15 H new ATOM 0 HD2 PRO A 3 4.989 -5.674 3.697 1.00 32.12 H new ATOM 0 HD3 PRO A 3 4.368 -5.945 2.081 1.00 32.12 H new ATOM 41 N VAL A 4 5.566 -1.273 3.941 1.00 11.42 N ATOM 42 CA VAL A 4 6.475 -0.518 4.796 1.00 45.01 C ATOM 43 C VAL A 4 6.261 0.962 4.613 1.00 13.03 C ATOM 44 O VAL A 4 7.083 1.777 5.000 1.00 61.35 O ATOM 45 CB VAL A 4 7.973 -0.872 4.538 1.00 0.44 C ATOM 46 CG1 VAL A 4 8.291 -2.271 5.040 1.00 13.32 C ATOM 47 CG2 VAL A 4 8.325 -0.745 3.055 1.00 22.53 C ATOM 0 H VAL A 4 5.578 -0.983 2.963 1.00 11.42 H new ATOM 0 HA VAL A 4 6.246 -0.798 5.824 1.00 45.01 H new ATOM 0 HB VAL A 4 8.582 -0.158 5.092 1.00 0.44 H new ATOM 0 HG11 VAL A 4 9.340 -2.496 4.850 1.00 13.32 H new ATOM 0 HG12 VAL A 4 8.097 -2.326 6.111 1.00 13.32 H new ATOM 0 HG13 VAL A 4 7.664 -2.995 4.520 1.00 13.32 H new ATOM 0 HG21 VAL A 4 9.375 -0.998 2.907 1.00 22.53 H new ATOM 0 HG22 VAL A 4 7.703 -1.425 2.474 1.00 22.53 H new ATOM 0 HG23 VAL A 4 8.149 0.279 2.726 1.00 22.53 H new ATOM 57 N CYS A 5 5.127 1.301 4.056 1.00 53.33 N ATOM 58 CA CYS A 5 4.783 2.681 3.820 1.00 23.11 C ATOM 59 C CYS A 5 4.157 3.279 5.043 1.00 62.10 C ATOM 60 O CYS A 5 4.174 4.491 5.248 1.00 21.41 O ATOM 61 CB CYS A 5 3.849 2.805 2.639 1.00 51.34 C ATOM 62 SG CYS A 5 4.558 2.201 1.085 1.00 64.25 S ATOM 0 H CYS A 5 4.418 0.632 3.754 1.00 53.33 H new ATOM 0 HA CYS A 5 5.698 3.227 3.593 1.00 23.11 H new ATOM 0 HB2 CYS A 5 2.934 2.251 2.850 1.00 51.34 H new ATOM 0 HB3 CYS A 5 3.568 3.851 2.518 1.00 51.34 H new ATOM 67 N GLY A 6 3.578 2.422 5.831 1.00 71.41 N ATOM 68 CA GLY A 6 2.951 2.820 7.051 1.00 44.20 C ATOM 69 C GLY A 6 1.581 3.384 6.819 1.00 31.22 C ATOM 70 O GLY A 6 0.908 3.823 7.754 1.00 41.32 O ATOM 0 H GLY A 6 3.529 1.421 5.642 1.00 71.41 H new ATOM 0 HA2 GLY A 6 2.882 1.962 7.720 1.00 44.20 H new ATOM 0 HA3 GLY A 6 3.570 3.565 7.551 1.00 44.20 H new ATOM 74 N GLU A 7 1.153 3.376 5.581 1.00 31.33 N ATOM 75 CA GLU A 7 -0.143 3.903 5.256 1.00 33.51 C ATOM 76 C GLU A 7 -1.040 2.846 4.638 1.00 70.22 C ATOM 77 O GLU A 7 -0.625 1.694 4.399 1.00 62.04 O ATOM 78 CB GLU A 7 -0.055 5.133 4.351 1.00 1.20 C ATOM 79 CG GLU A 7 0.483 4.862 2.976 1.00 51.44 C ATOM 80 CD GLU A 7 0.469 6.094 2.118 1.00 41.23 C ATOM 81 OE1 GLU A 7 -0.541 6.353 1.472 1.00 74.34 O ATOM 82 OE2 GLU A 7 1.456 6.841 2.100 1.00 60.10 O ATOM 0 H GLU A 7 1.681 3.012 4.788 1.00 31.33 H new ATOM 0 HA GLU A 7 -0.593 4.219 6.197 1.00 33.51 H new ATOM 0 HB2 GLU A 7 -1.049 5.571 4.258 1.00 1.20 H new ATOM 0 HB3 GLU A 7 0.577 5.878 4.834 1.00 1.20 H new ATOM 0 HG2 GLU A 7 1.503 4.484 3.053 1.00 51.44 H new ATOM 0 HG3 GLU A 7 -0.111 4.081 2.501 1.00 51.44 H new ATOM 89 N THR A 8 -2.220 3.260 4.338 1.00 75.22 N ATOM 90 CA THR A 8 -3.256 2.422 3.843 1.00 63.25 C ATOM 91 C THR A 8 -3.870 3.019 2.591 1.00 10.22 C ATOM 92 O THR A 8 -3.719 4.222 2.315 1.00 72.53 O ATOM 93 CB THR A 8 -4.348 2.248 4.912 1.00 21.24 C ATOM 94 OG1 THR A 8 -4.603 3.511 5.562 1.00 1.32 O ATOM 95 CG2 THR A 8 -3.968 1.200 5.938 1.00 3.44 C ATOM 0 H THR A 8 -2.503 4.235 4.435 1.00 75.22 H new ATOM 0 HA THR A 8 -2.825 1.451 3.600 1.00 63.25 H new ATOM 0 HB THR A 8 -5.254 1.905 4.412 1.00 21.24 H new ATOM 0 HG1 THR A 8 -5.300 3.395 6.241 1.00 1.32 H new ATOM 0 HG21 THR A 8 -4.765 1.107 6.676 1.00 3.44 H new ATOM 0 HG22 THR A 8 -3.820 0.241 5.441 1.00 3.44 H new ATOM 0 HG23 THR A 8 -3.045 1.497 6.437 1.00 3.44 H new ATOM 103 N CYS A 9 -4.551 2.203 1.862 1.00 24.32 N ATOM 104 CA CYS A 9 -5.205 2.590 0.663 1.00 34.45 C ATOM 105 C CYS A 9 -6.624 2.069 0.680 1.00 32.13 C ATOM 106 O CYS A 9 -6.881 0.977 0.256 1.00 11.34 O ATOM 107 CB CYS A 9 -4.438 2.054 -0.551 1.00 54.42 C ATOM 108 SG CYS A 9 -3.969 0.287 -0.411 1.00 52.43 S ATOM 0 H CYS A 9 -4.671 1.217 2.093 1.00 24.32 H new ATOM 0 HA CYS A 9 -5.230 3.677 0.591 1.00 34.45 H new ATOM 0 HB2 CYS A 9 -5.050 2.188 -1.443 1.00 54.42 H new ATOM 0 HB3 CYS A 9 -3.536 2.650 -0.691 1.00 54.42 H new ATOM 113 N VAL A 10 -7.531 2.830 1.233 1.00 64.42 N ATOM 114 CA VAL A 10 -8.924 2.408 1.301 1.00 23.40 C ATOM 115 C VAL A 10 -9.559 2.530 -0.090 1.00 2.43 C ATOM 116 O VAL A 10 -10.371 1.699 -0.511 1.00 70.15 O ATOM 117 CB VAL A 10 -9.705 3.247 2.339 1.00 11.24 C ATOM 118 CG1 VAL A 10 -11.165 2.812 2.433 1.00 30.53 C ATOM 119 CG2 VAL A 10 -9.036 3.168 3.707 1.00 75.23 C ATOM 0 H VAL A 10 -7.341 3.744 1.644 1.00 64.42 H new ATOM 0 HA VAL A 10 -8.966 1.368 1.623 1.00 23.40 H new ATOM 0 HB VAL A 10 -9.690 4.283 2.000 1.00 11.24 H new ATOM 0 HG11 VAL A 10 -11.680 3.425 3.173 1.00 30.53 H new ATOM 0 HG12 VAL A 10 -11.645 2.935 1.462 1.00 30.53 H new ATOM 0 HG13 VAL A 10 -11.214 1.765 2.732 1.00 30.53 H new ATOM 0 HG21 VAL A 10 -9.601 3.765 4.423 1.00 75.23 H new ATOM 0 HG22 VAL A 10 -9.010 2.130 4.040 1.00 75.23 H new ATOM 0 HG23 VAL A 10 -8.018 3.552 3.637 1.00 75.23 H new ATOM 129 N GLY A 11 -9.140 3.542 -0.810 1.00 64.10 N ATOM 130 CA GLY A 11 -9.598 3.740 -2.165 1.00 13.20 C ATOM 131 C GLY A 11 -8.685 3.053 -3.155 1.00 2.52 C ATOM 132 O GLY A 11 -9.053 2.813 -4.305 1.00 22.11 O ATOM 0 H GLY A 11 -8.479 4.245 -0.479 1.00 64.10 H new ATOM 0 HA2 GLY A 11 -10.611 3.352 -2.270 1.00 13.20 H new ATOM 0 HA3 GLY A 11 -9.641 4.807 -2.385 1.00 13.20 H new ATOM 136 N GLY A 12 -7.490 2.732 -2.707 1.00 24.24 N ATOM 137 CA GLY A 12 -6.543 2.062 -3.566 1.00 11.50 C ATOM 138 C GLY A 12 -5.440 2.979 -4.030 1.00 3.23 C ATOM 139 O GLY A 12 -4.704 2.658 -4.953 1.00 51.10 O ATOM 0 H GLY A 12 -7.155 2.923 -1.762 1.00 24.24 H new ATOM 0 HA2 GLY A 12 -6.109 1.216 -3.033 1.00 11.50 H new ATOM 0 HA3 GLY A 12 -7.065 1.658 -4.433 1.00 11.50 H new ATOM 143 N THR A 13 -5.317 4.107 -3.391 1.00 13.34 N ATOM 144 CA THR A 13 -4.324 5.059 -3.727 1.00 44.12 C ATOM 145 C THR A 13 -3.522 5.398 -2.484 1.00 51.04 C ATOM 146 O THR A 13 -4.078 5.596 -1.395 1.00 74.01 O ATOM 147 CB THR A 13 -4.959 6.330 -4.303 1.00 75.13 C ATOM 148 OG1 THR A 13 -5.871 5.960 -5.352 1.00 73.03 O ATOM 149 CG2 THR A 13 -3.893 7.246 -4.882 1.00 52.32 C ATOM 0 H THR A 13 -5.916 4.385 -2.614 1.00 13.34 H new ATOM 0 HA THR A 13 -3.668 4.634 -4.487 1.00 44.12 H new ATOM 0 HB THR A 13 -5.482 6.856 -3.504 1.00 75.13 H new ATOM 0 HG1 THR A 13 -6.284 6.766 -5.726 1.00 73.03 H new ATOM 0 HG21 THR A 13 -4.364 8.142 -5.286 1.00 52.32 H new ATOM 0 HG22 THR A 13 -3.190 7.527 -4.098 1.00 52.32 H new ATOM 0 HG23 THR A 13 -3.360 6.726 -5.678 1.00 52.32 H new ATOM 157 N CYS A 14 -2.259 5.383 -2.640 1.00 32.43 N ATOM 158 CA CYS A 14 -1.326 5.699 -1.588 1.00 3.12 C ATOM 159 C CYS A 14 -0.658 7.032 -1.883 1.00 24.04 C ATOM 160 O CYS A 14 -0.467 7.391 -3.056 1.00 14.43 O ATOM 161 CB CYS A 14 -0.291 4.598 -1.502 1.00 70.31 C ATOM 162 SG CYS A 14 -1.032 2.948 -1.340 1.00 13.53 S ATOM 0 H CYS A 14 -1.811 5.145 -3.525 1.00 32.43 H new ATOM 0 HA CYS A 14 -1.849 5.776 -0.635 1.00 3.12 H new ATOM 0 HB2 CYS A 14 0.336 4.624 -2.393 1.00 70.31 H new ATOM 0 HB3 CYS A 14 0.361 4.784 -0.649 1.00 70.31 H new ATOM 167 N ASN A 15 -0.300 7.744 -0.841 1.00 54.12 N ATOM 168 CA ASN A 15 0.284 9.063 -0.970 1.00 10.51 C ATOM 169 C ASN A 15 1.790 9.011 -1.074 1.00 22.51 C ATOM 170 O ASN A 15 2.364 9.644 -1.961 1.00 20.53 O ATOM 171 CB ASN A 15 -0.106 9.988 0.197 1.00 31.23 C ATOM 172 CG ASN A 15 -1.583 10.327 0.255 1.00 23.23 C ATOM 173 OD1 ASN A 15 -2.039 11.293 -0.365 1.00 75.01 O ATOM 174 ND2 ASN A 15 -2.326 9.589 1.028 1.00 34.23 N ATOM 0 H ASN A 15 -0.405 7.427 0.123 1.00 54.12 H new ATOM 0 HA ASN A 15 -0.121 9.472 -1.896 1.00 10.51 H new ATOM 0 HB2 ASN A 15 0.183 9.513 1.135 1.00 31.23 H new ATOM 0 HB3 ASN A 15 0.465 10.913 0.119 1.00 31.23 H new ATOM 0 HD21 ASN A 15 -3.318 9.801 1.136 1.00 34.23 H new ATOM 0 HD22 ASN A 15 -1.916 8.798 1.525 1.00 34.23 H new ATOM 181 N THR A 16 2.438 8.293 -0.154 1.00 54.13 N ATOM 182 CA THR A 16 3.901 8.222 -0.105 1.00 11.44 C ATOM 183 C THR A 16 4.539 7.863 -1.467 1.00 1.33 C ATOM 184 O THR A 16 4.192 6.838 -2.081 1.00 10.44 O ATOM 185 CB THR A 16 4.386 7.252 0.994 1.00 34.05 C ATOM 186 OG1 THR A 16 3.876 7.692 2.259 1.00 60.22 O ATOM 187 CG2 THR A 16 5.908 7.206 1.068 1.00 22.10 C ATOM 0 H THR A 16 1.970 7.750 0.571 1.00 54.13 H new ATOM 0 HA THR A 16 4.237 9.228 0.146 1.00 11.44 H new ATOM 0 HB THR A 16 4.024 6.253 0.752 1.00 34.05 H new ATOM 0 HG1 THR A 16 2.935 7.432 2.341 1.00 60.22 H new ATOM 0 HG21 THR A 16 6.213 6.513 1.852 1.00 22.10 H new ATOM 0 HG22 THR A 16 6.309 6.871 0.111 1.00 22.10 H new ATOM 0 HG23 THR A 16 6.292 8.201 1.293 1.00 22.10 H new ATOM 195 N PRO A 17 5.453 8.733 -1.966 1.00 2.24 N ATOM 196 CA PRO A 17 6.157 8.514 -3.226 1.00 13.02 C ATOM 197 C PRO A 17 6.962 7.228 -3.196 1.00 65.00 C ATOM 198 O PRO A 17 7.928 7.090 -2.422 1.00 34.41 O ATOM 199 CB PRO A 17 7.096 9.719 -3.347 1.00 30.54 C ATOM 200 CG PRO A 17 7.177 10.291 -1.978 1.00 35.22 C ATOM 201 CD PRO A 17 5.865 10.004 -1.333 1.00 13.34 C ATOM 0 HA PRO A 17 5.467 8.421 -4.065 1.00 13.02 H new ATOM 0 HB2 PRO A 17 8.080 9.417 -3.706 1.00 30.54 H new ATOM 0 HB3 PRO A 17 6.709 10.450 -4.057 1.00 30.54 H new ATOM 0 HG2 PRO A 17 7.995 9.841 -1.415 1.00 35.22 H new ATOM 0 HG3 PRO A 17 7.367 11.364 -2.014 1.00 35.22 H new ATOM 0 HD2 PRO A 17 5.960 9.904 -0.252 1.00 13.34 H new ATOM 0 HD3 PRO A 17 5.142 10.799 -1.517 1.00 13.34 H new ATOM 209 N GLY A 18 6.561 6.298 -4.003 1.00 23.43 N ATOM 210 CA GLY A 18 7.210 5.031 -4.039 1.00 70.12 C ATOM 211 C GLY A 18 6.305 3.935 -3.558 1.00 10.42 C ATOM 212 O GLY A 18 6.695 2.775 -3.519 1.00 14.20 O ATOM 0 H GLY A 18 5.779 6.396 -4.651 1.00 23.43 H new ATOM 0 HA2 GLY A 18 7.534 4.816 -5.057 1.00 70.12 H new ATOM 0 HA3 GLY A 18 8.106 5.062 -3.419 1.00 70.12 H new ATOM 216 N CYS A 19 5.105 4.295 -3.161 1.00 32.20 N ATOM 217 CA CYS A 19 4.157 3.308 -2.720 1.00 12.03 C ATOM 218 C CYS A 19 3.038 3.157 -3.704 1.00 32.52 C ATOM 219 O CYS A 19 2.722 4.076 -4.474 1.00 21.35 O ATOM 220 CB CYS A 19 3.562 3.647 -1.370 1.00 52.41 C ATOM 221 SG CYS A 19 4.775 3.877 -0.039 1.00 13.23 S ATOM 0 H CYS A 19 4.768 5.257 -3.136 1.00 32.20 H new ATOM 0 HA CYS A 19 4.712 2.374 -2.637 1.00 12.03 H new ATOM 0 HB2 CYS A 19 2.973 4.559 -1.467 1.00 52.41 H new ATOM 0 HB3 CYS A 19 2.874 2.852 -1.082 1.00 52.41 H new ATOM 226 N THR A 20 2.446 2.018 -3.648 1.00 14.04 N ATOM 227 CA THR A 20 1.337 1.629 -4.443 1.00 64.10 C ATOM 228 C THR A 20 0.467 0.691 -3.619 1.00 52.53 C ATOM 229 O THR A 20 0.934 0.129 -2.608 1.00 31.34 O ATOM 230 CB THR A 20 1.812 0.919 -5.719 1.00 62.42 C ATOM 231 OG1 THR A 20 3.030 0.187 -5.462 1.00 71.22 O ATOM 232 CG2 THR A 20 1.994 1.882 -6.877 1.00 1.22 C ATOM 0 H THR A 20 2.743 1.285 -3.003 1.00 14.04 H new ATOM 0 HA THR A 20 0.768 2.510 -4.740 1.00 64.10 H new ATOM 0 HB THR A 20 1.033 0.216 -6.012 1.00 62.42 H new ATOM 0 HG1 THR A 20 3.321 -0.262 -6.283 1.00 71.22 H new ATOM 0 HG21 THR A 20 2.331 1.334 -7.757 1.00 1.22 H new ATOM 0 HG22 THR A 20 1.045 2.372 -7.096 1.00 1.22 H new ATOM 0 HG23 THR A 20 2.737 2.634 -6.612 1.00 1.22 H new ATOM 240 N CYS A 21 -0.761 0.530 -4.009 1.00 12.43 N ATOM 241 CA CYS A 21 -1.679 -0.314 -3.293 1.00 14.04 C ATOM 242 C CYS A 21 -1.744 -1.670 -3.964 1.00 20.24 C ATOM 243 O CYS A 21 -2.553 -1.899 -4.854 1.00 40.04 O ATOM 244 CB CYS A 21 -3.057 0.329 -3.269 1.00 33.21 C ATOM 245 SG CYS A 21 -4.297 -0.503 -2.243 1.00 74.22 S ATOM 0 H CYS A 21 -1.159 0.979 -4.834 1.00 12.43 H new ATOM 0 HA CYS A 21 -1.334 -0.441 -2.267 1.00 14.04 H new ATOM 0 HB2 CYS A 21 -2.952 1.356 -2.918 1.00 33.21 H new ATOM 0 HB3 CYS A 21 -3.432 0.378 -4.291 1.00 33.21 H new ATOM 250 N SER A 22 -0.829 -2.523 -3.614 1.00 3.21 N ATOM 251 CA SER A 22 -0.762 -3.824 -4.147 1.00 3.55 C ATOM 252 C SER A 22 -1.518 -4.824 -3.262 1.00 43.14 C ATOM 253 O SER A 22 -2.003 -5.847 -3.747 1.00 4.34 O ATOM 254 CB SER A 22 0.688 -4.174 -4.255 1.00 23.44 C ATOM 255 OG SER A 22 1.382 -3.180 -5.008 1.00 71.53 O ATOM 0 H SER A 22 -0.098 -2.316 -2.934 1.00 3.21 H new ATOM 0 HA SER A 22 -1.238 -3.867 -5.127 1.00 3.55 H new ATOM 0 HB2 SER A 22 1.124 -4.257 -3.260 1.00 23.44 H new ATOM 0 HB3 SER A 22 0.800 -5.147 -4.734 1.00 23.44 H new ATOM 0 HG SER A 22 2.330 -3.419 -5.070 1.00 71.53 H new ATOM 261 N TRP A 23 -1.625 -4.527 -1.979 1.00 2.01 N ATOM 262 CA TRP A 23 -2.372 -5.375 -1.068 1.00 21.23 C ATOM 263 C TRP A 23 -3.450 -4.582 -0.383 1.00 52.24 C ATOM 264 O TRP A 23 -3.348 -4.278 0.806 1.00 53.22 O ATOM 265 CB TRP A 23 -1.489 -6.083 -0.024 1.00 42.33 C ATOM 266 CG TRP A 23 -0.634 -7.186 -0.563 1.00 1.05 C ATOM 267 CD1 TRP A 23 0.703 -7.147 -0.803 1.00 31.45 C ATOM 268 CD2 TRP A 23 -1.067 -8.503 -0.923 1.00 14.33 C ATOM 269 NE1 TRP A 23 1.134 -8.364 -1.273 1.00 61.15 N ATOM 270 CE2 TRP A 23 0.064 -9.209 -1.365 1.00 11.41 C ATOM 271 CE3 TRP A 23 -2.304 -9.151 -0.913 1.00 15.12 C ATOM 272 CZ2 TRP A 23 -0.004 -10.529 -1.789 1.00 53.13 C ATOM 273 CZ3 TRP A 23 -2.373 -10.461 -1.336 1.00 11.43 C ATOM 274 CH2 TRP A 23 -1.229 -11.137 -1.769 1.00 71.20 C ATOM 0 H TRP A 23 -1.204 -3.705 -1.545 1.00 2.01 H new ATOM 0 HA TRP A 23 -2.819 -6.160 -1.678 1.00 21.23 H new ATOM 0 HB2 TRP A 23 -0.844 -5.341 0.448 1.00 42.33 H new ATOM 0 HB3 TRP A 23 -2.131 -6.490 0.757 1.00 42.33 H new ATOM 0 HD1 TRP A 23 1.335 -6.285 -0.647 1.00 31.45 H new ATOM 0 HE1 TRP A 23 2.097 -8.599 -1.514 1.00 61.15 H new ATOM 0 HE3 TRP A 23 -3.192 -8.634 -0.579 1.00 15.12 H new ATOM 0 HZ2 TRP A 23 0.878 -11.056 -2.122 1.00 53.13 H new ATOM 0 HZ3 TRP A 23 -3.324 -10.972 -1.333 1.00 11.43 H new ATOM 0 HH2 TRP A 23 -1.314 -12.163 -2.095 1.00 71.20 H new ATOM 285 N TRP A 24 -4.461 -4.225 -1.150 1.00 62.34 N ATOM 286 CA TRP A 24 -5.587 -3.417 -0.680 1.00 44.35 C ATOM 287 C TRP A 24 -6.201 -4.038 0.590 1.00 50.31 C ATOM 288 O TRP A 24 -6.434 -5.246 0.628 1.00 43.13 O ATOM 289 CB TRP A 24 -6.637 -3.316 -1.803 1.00 42.54 C ATOM 290 CG TRP A 24 -7.827 -2.489 -1.445 1.00 64.50 C ATOM 291 CD1 TRP A 24 -7.921 -1.140 -1.501 1.00 33.52 C ATOM 292 CD2 TRP A 24 -9.097 -2.964 -0.987 1.00 34.23 C ATOM 293 NE1 TRP A 24 -9.163 -0.739 -1.063 1.00 4.22 N ATOM 294 CE2 TRP A 24 -9.901 -1.840 -0.752 1.00 50.41 C ATOM 295 CE3 TRP A 24 -9.626 -4.231 -0.741 1.00 53.13 C ATOM 296 CZ2 TRP A 24 -11.200 -1.939 -0.287 1.00 33.40 C ATOM 297 CZ3 TRP A 24 -10.919 -4.329 -0.283 1.00 73.24 C ATOM 298 CH2 TRP A 24 -11.694 -3.190 -0.060 1.00 61.42 C ATOM 0 H TRP A 24 -4.532 -4.488 -2.133 1.00 62.34 H new ATOM 0 HA TRP A 24 -5.238 -2.416 -0.426 1.00 44.35 H new ATOM 0 HB2 TRP A 24 -6.166 -2.893 -2.690 1.00 42.54 H new ATOM 0 HB3 TRP A 24 -6.970 -4.320 -2.067 1.00 42.54 H new ATOM 0 HD1 TRP A 24 -7.138 -0.477 -1.839 1.00 33.52 H new ATOM 0 HE1 TRP A 24 -9.479 0.227 -0.984 1.00 4.22 H new ATOM 0 HE3 TRP A 24 -9.032 -5.118 -0.907 1.00 53.13 H new ATOM 0 HZ2 TRP A 24 -11.800 -1.059 -0.110 1.00 33.40 H new ATOM 0 HZ3 TRP A 24 -11.342 -5.304 -0.093 1.00 73.24 H new ATOM 0 HH2 TRP A 24 -12.706 -3.301 0.300 1.00 61.42 H new ATOM 309 N PRO A 25 -6.493 -3.239 1.642 1.00 20.35 N ATOM 310 CA PRO A 25 -6.351 -1.787 1.661 1.00 42.52 C ATOM 311 C PRO A 25 -5.061 -1.296 2.350 1.00 51.11 C ATOM 312 O PRO A 25 -5.043 -0.227 2.959 1.00 3.10 O ATOM 313 CB PRO A 25 -7.575 -1.375 2.497 1.00 34.12 C ATOM 314 CG PRO A 25 -7.926 -2.580 3.336 1.00 32.45 C ATOM 315 CD PRO A 25 -7.005 -3.700 2.923 1.00 1.01 C ATOM 0 HA PRO A 25 -6.293 -1.367 0.657 1.00 42.52 H new ATOM 0 HB2 PRO A 25 -7.347 -0.514 3.126 1.00 34.12 H new ATOM 0 HB3 PRO A 25 -8.408 -1.089 1.855 1.00 34.12 H new ATOM 0 HG2 PRO A 25 -7.808 -2.357 4.396 1.00 32.45 H new ATOM 0 HG3 PRO A 25 -8.967 -2.864 3.184 1.00 32.45 H new ATOM 0 HD2 PRO A 25 -6.205 -3.854 3.647 1.00 1.01 H new ATOM 0 HD3 PRO A 25 -7.536 -4.647 2.829 1.00 1.01 H new ATOM 323 N VAL A 26 -3.995 -2.037 2.222 1.00 31.12 N ATOM 324 CA VAL A 26 -2.724 -1.657 2.811 1.00 65.13 C ATOM 325 C VAL A 26 -1.768 -1.262 1.697 1.00 1.13 C ATOM 326 O VAL A 26 -1.752 -1.886 0.626 1.00 13.42 O ATOM 327 CB VAL A 26 -2.098 -2.824 3.633 1.00 35.30 C ATOM 328 CG1 VAL A 26 -0.777 -2.406 4.290 1.00 50.12 C ATOM 329 CG2 VAL A 26 -3.078 -3.321 4.679 1.00 30.04 C ATOM 0 H VAL A 26 -3.974 -2.919 1.710 1.00 31.12 H new ATOM 0 HA VAL A 26 -2.896 -0.822 3.491 1.00 65.13 H new ATOM 0 HB VAL A 26 -1.880 -3.637 2.941 1.00 35.30 H new ATOM 0 HG11 VAL A 26 -0.370 -3.245 4.854 1.00 50.12 H new ATOM 0 HG12 VAL A 26 -0.066 -2.108 3.520 1.00 50.12 H new ATOM 0 HG13 VAL A 26 -0.955 -1.568 4.964 1.00 50.12 H new ATOM 0 HG21 VAL A 26 -2.625 -4.136 5.244 1.00 30.04 H new ATOM 0 HG22 VAL A 26 -3.331 -2.506 5.357 1.00 30.04 H new ATOM 0 HG23 VAL A 26 -3.983 -3.679 4.189 1.00 30.04 H new ATOM 339 N CYS A 27 -0.966 -0.260 1.926 1.00 11.22 N ATOM 340 CA CYS A 27 -0.057 0.144 0.924 1.00 55.23 C ATOM 341 C CYS A 27 1.210 -0.616 1.033 1.00 4.54 C ATOM 342 O CYS A 27 1.605 -1.091 2.102 1.00 2.45 O ATOM 343 CB CYS A 27 0.247 1.610 0.992 1.00 64.45 C ATOM 344 SG CYS A 27 -1.161 2.679 0.657 1.00 72.43 S ATOM 0 H CYS A 27 -0.932 0.278 2.792 1.00 11.22 H new ATOM 0 HA CYS A 27 -0.536 -0.063 -0.033 1.00 55.23 H new ATOM 0 HB2 CYS A 27 0.636 1.842 1.983 1.00 64.45 H new ATOM 0 HB3 CYS A 27 1.038 1.838 0.278 1.00 64.45 H new ATOM 349 N THR A 28 1.836 -0.695 -0.043 1.00 45.54 N ATOM 350 CA THR A 28 3.030 -1.417 -0.217 1.00 20.35 C ATOM 351 C THR A 28 4.014 -0.552 -0.913 1.00 33.13 C ATOM 352 O THR A 28 3.626 0.443 -1.527 1.00 72.34 O ATOM 353 CB THR A 28 2.769 -2.633 -1.079 1.00 73.42 C ATOM 354 OG1 THR A 28 1.670 -2.378 -1.970 1.00 74.31 O ATOM 355 CG2 THR A 28 2.501 -3.855 -0.273 1.00 30.21 C ATOM 0 H THR A 28 1.521 -0.232 -0.895 1.00 45.54 H new ATOM 0 HA THR A 28 3.411 -1.728 0.756 1.00 20.35 H new ATOM 0 HB THR A 28 3.675 -2.821 -1.656 1.00 73.42 H new ATOM 0 HG1 THR A 28 1.727 -1.459 -2.305 1.00 74.31 H new ATOM 0 HG21 THR A 28 2.320 -4.698 -0.940 1.00 30.21 H new ATOM 0 HG22 THR A 28 3.363 -4.070 0.359 1.00 30.21 H new ATOM 0 HG23 THR A 28 1.624 -3.693 0.353 1.00 30.21 H new ATOM 363 N ARG A 29 5.262 -0.901 -0.840 1.00 32.03 N ATOM 364 CA ARG A 29 6.228 -0.134 -1.522 1.00 41.21 C ATOM 365 C ARG A 29 6.354 -0.677 -2.904 1.00 64.02 C ATOM 366 O ARG A 29 5.967 -0.045 -3.877 1.00 75.32 O ATOM 367 CB ARG A 29 7.585 -0.172 -0.853 1.00 11.12 C ATOM 368 CG ARG A 29 8.398 1.070 -1.135 1.00 14.54 C ATOM 369 CD ARG A 29 7.861 2.247 -0.337 1.00 72.44 C ATOM 370 NE ARG A 29 8.400 2.264 1.033 1.00 60.13 N ATOM 371 CZ ARG A 29 8.195 3.233 1.934 1.00 0.14 C ATOM 372 NH1 ARG A 29 7.324 4.192 1.699 1.00 55.11 N ATOM 373 NH2 ARG A 29 8.851 3.223 3.078 1.00 51.00 N ATOM 0 H ARG A 29 5.621 -1.702 -0.320 1.00 32.03 H new ATOM 0 HA ARG A 29 5.899 0.905 -1.520 1.00 41.21 H new ATOM 0 HB2 ARG A 29 7.454 -0.281 0.224 1.00 11.12 H new ATOM 0 HB3 ARG A 29 8.133 -1.049 -1.198 1.00 11.12 H new ATOM 0 HG2 ARG A 29 9.443 0.895 -0.878 1.00 14.54 H new ATOM 0 HG3 ARG A 29 8.366 1.299 -2.200 1.00 14.54 H new ATOM 0 HD2 ARG A 29 8.119 3.178 -0.842 1.00 72.44 H new ATOM 0 HD3 ARG A 29 6.773 2.196 -0.300 1.00 72.44 H new ATOM 0 HE ARG A 29 8.977 1.473 1.319 1.00 60.13 H new ATOM 0 HH11 ARG A 29 6.799 4.201 0.825 1.00 55.11 H new ATOM 0 HH12 ARG A 29 7.174 4.926 2.391 1.00 55.11 H new ATOM 0 HH21 ARG A 29 9.516 2.476 3.278 1.00 51.00 H new ATOM 0 HH22 ARG A 29 8.693 3.962 3.763 1.00 51.00 H new ATOM 387 N ASN A 30 6.850 -1.868 -2.984 1.00 63.23 N ATOM 388 CA ASN A 30 7.009 -2.519 -4.231 1.00 45.43 C ATOM 389 C ASN A 30 6.602 -3.937 -3.995 1.00 61.31 C ATOM 390 O ASN A 30 7.109 -4.890 -4.575 1.00 43.24 O ATOM 391 CB ASN A 30 8.456 -2.417 -4.693 1.00 13.44 C ATOM 392 CG ASN A 30 8.602 -2.558 -6.175 1.00 43.32 C ATOM 393 OD1 ASN A 30 9.583 -3.129 -6.667 1.00 41.33 O ATOM 394 ND2 ASN A 30 7.699 -1.964 -6.898 1.00 23.31 N ATOM 0 H ASN A 30 7.156 -2.415 -2.179 1.00 63.23 H new ATOM 0 HA ASN A 30 6.404 -2.067 -5.017 1.00 45.43 H new ATOM 0 HB2 ASN A 30 8.865 -1.456 -4.382 1.00 13.44 H new ATOM 0 HB3 ASN A 30 9.046 -3.189 -4.199 1.00 13.44 H new ATOM 0 HD21 ASN A 30 7.783 -1.956 -7.914 1.00 23.31 H new ATOM 0 HD22 ASN A 30 6.906 -1.506 -6.449 1.00 23.31 H new TER 401 ASN A 30