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 20 THR OG1 : rot 93:sc= 1.14 USER MOD Set 1.2: A 22 SER OG : rot -170:sc= 1.03 USER MOD Set 1.3: A 28 THR OG1 : rot 91:sc= -0.38 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.133 (180deg=-0.133) 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= 0.77 K(o=0.77,f=0) USER MOD Single : A 16 THR OG1 : rot 83:sc= 1.22 USER MOD Single : A 30 ASN : amide:sc= -0.0699 X(o=-0.07,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.039 -4.088 -2.884 1.00 33.02 N ATOM 2 CA GLY A 1 5.517 -5.269 -2.314 1.00 11.11 C ATOM 3 C GLY A 1 5.956 -5.385 -0.884 1.00 72.14 C ATOM 4 O GLY A 1 5.802 -6.418 -0.253 1.00 62.31 O ATOM 0 H2 GLY A 1 5.731 -4.015 -3.875 1.00 33.02 H new ATOM 0 HA2 GLY A 1 4.428 -5.259 -2.369 1.00 11.11 H new ATOM 0 HA3 GLY A 1 5.857 -6.137 -2.879 1.00 11.11 H new ATOM 8 N LEU A 2 6.497 -4.297 -0.365 1.00 63.13 N ATOM 9 CA LEU A 2 6.984 -4.278 0.989 1.00 42.34 C ATOM 10 C LEU A 2 6.188 -3.245 1.767 1.00 32.02 C ATOM 11 O LEU A 2 6.271 -2.048 1.469 1.00 73.00 O ATOM 12 CB LEU A 2 8.478 -3.926 0.994 1.00 62.12 C ATOM 13 CG LEU A 2 9.185 -3.954 2.354 1.00 10.52 C ATOM 14 CD1 LEU A 2 9.151 -5.350 2.962 1.00 65.43 C ATOM 15 CD2 LEU A 2 10.616 -3.464 2.219 1.00 24.22 C ATOM 0 H LEU A 2 6.607 -3.417 -0.868 1.00 63.13 H new ATOM 0 HA LEU A 2 6.863 -5.257 1.453 1.00 42.34 H new ATOM 0 HB2 LEU A 2 8.993 -4.618 0.328 1.00 62.12 H new ATOM 0 HB3 LEU A 2 8.595 -2.929 0.570 1.00 62.12 H new ATOM 0 HG LEU A 2 8.650 -3.283 3.026 1.00 10.52 H new ATOM 0 HD11 LEU A 2 9.660 -5.340 3.926 1.00 65.43 H new ATOM 0 HD12 LEU A 2 8.116 -5.661 3.102 1.00 65.43 H new ATOM 0 HD13 LEU A 2 9.653 -6.050 2.294 1.00 65.43 H new ATOM 0 HD21 LEU A 2 11.103 -3.490 3.194 1.00 24.22 H new ATOM 0 HD22 LEU A 2 11.157 -4.108 1.525 1.00 24.22 H new ATOM 0 HD23 LEU A 2 10.616 -2.442 1.841 1.00 24.22 H new ATOM 27 N PRO A 3 5.356 -3.659 2.717 1.00 64.24 N ATOM 28 CA PRO A 3 4.555 -2.735 3.485 1.00 51.24 C ATOM 29 C PRO A 3 5.368 -1.979 4.527 1.00 2.33 C ATOM 30 O PRO A 3 5.415 -2.354 5.706 1.00 42.24 O ATOM 31 CB PRO A 3 3.483 -3.591 4.156 1.00 51.54 C ATOM 32 CG PRO A 3 3.718 -5.000 3.691 1.00 33.14 C ATOM 33 CD PRO A 3 5.111 -5.052 3.126 1.00 63.41 C ATOM 0 HA PRO A 3 4.133 -1.966 2.838 1.00 51.24 H new ATOM 0 HB2 PRO A 3 3.554 -3.523 5.242 1.00 51.54 H new ATOM 0 HB3 PRO A 3 2.485 -3.252 3.880 1.00 51.54 H new ATOM 0 HG2 PRO A 3 3.611 -5.702 4.518 1.00 33.14 H new ATOM 0 HG3 PRO A 3 2.985 -5.284 2.936 1.00 33.14 H new ATOM 0 HD2 PRO A 3 5.835 -5.388 3.868 1.00 63.41 H new ATOM 0 HD3 PRO A 3 5.179 -5.738 2.282 1.00 63.41 H new ATOM 41 N VAL A 4 6.077 -0.968 4.079 1.00 15.15 N ATOM 42 CA VAL A 4 6.829 -0.126 4.990 1.00 1.35 C ATOM 43 C VAL A 4 6.482 1.318 4.748 1.00 71.34 C ATOM 44 O VAL A 4 7.225 2.227 5.094 1.00 64.20 O ATOM 45 CB VAL A 4 8.373 -0.360 4.929 1.00 13.31 C ATOM 46 CG1 VAL A 4 8.741 -1.719 5.509 1.00 41.12 C ATOM 47 CG2 VAL A 4 8.887 -0.250 3.515 1.00 74.32 C ATOM 0 H VAL A 4 6.151 -0.707 3.096 1.00 15.15 H new ATOM 0 HA VAL A 4 6.537 -0.407 6.002 1.00 1.35 H new ATOM 0 HB VAL A 4 8.844 0.418 5.530 1.00 13.31 H new ATOM 0 HG11 VAL A 4 9.821 -1.857 5.455 1.00 41.12 H new ATOM 0 HG12 VAL A 4 8.420 -1.769 6.550 1.00 41.12 H new ATOM 0 HG13 VAL A 4 8.245 -2.504 4.938 1.00 41.12 H new ATOM 0 HG21 VAL A 4 9.964 -0.418 3.505 1.00 74.32 H new ATOM 0 HG22 VAL A 4 8.398 -0.998 2.891 1.00 74.32 H new ATOM 0 HG23 VAL A 4 8.671 0.745 3.126 1.00 74.32 H new ATOM 57 N CYS A 5 5.317 1.520 4.169 1.00 62.32 N ATOM 58 CA CYS A 5 4.818 2.848 3.934 1.00 12.45 C ATOM 59 C CYS A 5 4.122 3.308 5.184 1.00 12.20 C ATOM 60 O CYS A 5 4.128 4.483 5.542 1.00 54.32 O ATOM 61 CB CYS A 5 3.855 2.868 2.753 1.00 55.31 C ATOM 62 SG CYS A 5 4.536 2.135 1.230 1.00 43.53 S ATOM 0 H CYS A 5 4.699 0.773 3.853 1.00 62.32 H new ATOM 0 HA CYS A 5 5.644 3.516 3.691 1.00 12.45 H new ATOM 0 HB2 CYS A 5 2.947 2.331 3.028 1.00 55.31 H new ATOM 0 HB3 CYS A 5 3.566 3.899 2.550 1.00 55.31 H new ATOM 67 N GLY A 6 3.538 2.349 5.852 1.00 21.50 N ATOM 68 CA GLY A 6 2.840 2.575 7.079 1.00 64.20 C ATOM 69 C GLY A 6 1.426 3.039 6.865 1.00 75.43 C ATOM 70 O GLY A 6 0.660 3.204 7.821 1.00 22.15 O ATOM 0 H GLY A 6 3.537 1.375 5.550 1.00 21.50 H new ATOM 0 HA2 GLY A 6 2.832 1.654 7.662 1.00 64.20 H new ATOM 0 HA3 GLY A 6 3.377 3.320 7.666 1.00 64.20 H new ATOM 74 N GLU A 7 1.054 3.219 5.629 1.00 14.11 N ATOM 75 CA GLU A 7 -0.280 3.676 5.335 1.00 21.31 C ATOM 76 C GLU A 7 -1.101 2.600 4.644 1.00 60.13 C ATOM 77 O GLU A 7 -0.594 1.526 4.281 1.00 52.14 O ATOM 78 CB GLU A 7 -0.278 4.966 4.513 1.00 3.54 C ATOM 79 CG GLU A 7 0.230 4.813 3.107 1.00 23.45 C ATOM 80 CD GLU A 7 0.193 6.110 2.342 1.00 24.31 C ATOM 81 OE1 GLU A 7 -0.873 6.459 1.821 1.00 23.01 O ATOM 82 OE2 GLU A 7 1.226 6.807 2.245 1.00 22.40 O ATOM 0 H GLU A 7 1.647 3.059 4.814 1.00 14.11 H new ATOM 0 HA GLU A 7 -0.751 3.897 6.293 1.00 21.31 H new ATOM 0 HB2 GLU A 7 -1.294 5.360 4.477 1.00 3.54 H new ATOM 0 HB3 GLU A 7 0.333 5.708 5.027 1.00 3.54 H new ATOM 0 HG2 GLU A 7 1.253 4.437 3.131 1.00 23.45 H new ATOM 0 HG3 GLU A 7 -0.371 4.068 2.585 1.00 23.45 H new ATOM 89 N THR A 8 -2.326 2.920 4.432 1.00 62.14 N ATOM 90 CA THR A 8 -3.288 2.040 3.847 1.00 0.21 C ATOM 91 C THR A 8 -3.952 2.717 2.681 1.00 62.13 C ATOM 92 O THR A 8 -3.947 3.939 2.586 1.00 50.33 O ATOM 93 CB THR A 8 -4.360 1.631 4.881 1.00 25.21 C ATOM 94 OG1 THR A 8 -4.676 2.740 5.745 1.00 64.21 O ATOM 95 CG2 THR A 8 -3.931 0.437 5.701 1.00 2.35 C ATOM 0 H THR A 8 -2.707 3.836 4.668 1.00 62.14 H new ATOM 0 HA THR A 8 -2.770 1.143 3.508 1.00 0.21 H new ATOM 0 HB THR A 8 -5.252 1.344 4.325 1.00 25.21 H new ATOM 0 HG1 THR A 8 -5.358 2.466 6.393 1.00 64.21 H new ATOM 0 HG21 THR A 8 -4.715 0.185 6.415 1.00 2.35 H new ATOM 0 HG22 THR A 8 -3.754 -0.413 5.042 1.00 2.35 H new ATOM 0 HG23 THR A 8 -3.014 0.676 6.239 1.00 2.35 H new ATOM 103 N CYS A 9 -4.504 1.951 1.817 1.00 13.20 N ATOM 104 CA CYS A 9 -5.192 2.455 0.692 1.00 65.21 C ATOM 105 C CYS A 9 -6.612 1.989 0.760 1.00 32.43 C ATOM 106 O CYS A 9 -6.920 0.874 0.421 1.00 30.14 O ATOM 107 CB CYS A 9 -4.519 1.999 -0.600 1.00 65.32 C ATOM 108 SG CYS A 9 -4.139 0.208 -0.660 1.00 24.11 S ATOM 0 H CYS A 9 -4.489 0.933 1.874 1.00 13.20 H new ATOM 0 HA CYS A 9 -5.168 3.545 0.697 1.00 65.21 H new ATOM 0 HB2 CYS A 9 -5.166 2.250 -1.441 1.00 65.32 H new ATOM 0 HB3 CYS A 9 -3.593 2.560 -0.731 1.00 65.32 H new ATOM 113 N VAL A 10 -7.463 2.816 1.266 1.00 43.45 N ATOM 114 CA VAL A 10 -8.852 2.460 1.380 1.00 64.21 C ATOM 115 C VAL A 10 -9.529 2.652 0.026 1.00 54.33 C ATOM 116 O VAL A 10 -10.338 1.830 -0.410 1.00 54.34 O ATOM 117 CB VAL A 10 -9.539 3.291 2.477 1.00 73.23 C ATOM 118 CG1 VAL A 10 -11.021 2.977 2.564 1.00 4.24 C ATOM 119 CG2 VAL A 10 -8.868 3.052 3.822 1.00 25.03 C ATOM 0 H VAL A 10 -7.229 3.747 1.610 1.00 43.45 H new ATOM 0 HA VAL A 10 -8.938 1.413 1.670 1.00 64.21 H new ATOM 0 HB VAL A 10 -9.435 4.343 2.212 1.00 73.23 H new ATOM 0 HG11 VAL A 10 -11.476 3.581 3.349 1.00 4.24 H new ATOM 0 HG12 VAL A 10 -11.497 3.203 1.610 1.00 4.24 H new ATOM 0 HG13 VAL A 10 -11.156 1.920 2.796 1.00 4.24 H new ATOM 0 HG21 VAL A 10 -9.366 3.647 4.588 1.00 25.03 H new ATOM 0 HG22 VAL A 10 -8.938 1.996 4.081 1.00 25.03 H new ATOM 0 HG23 VAL A 10 -7.819 3.342 3.762 1.00 25.03 H new ATOM 129 N GLY A 11 -9.143 3.705 -0.651 1.00 4.00 N ATOM 130 CA GLY A 11 -9.641 3.977 -1.975 1.00 53.13 C ATOM 131 C GLY A 11 -8.739 3.372 -3.034 1.00 45.02 C ATOM 132 O GLY A 11 -9.075 3.341 -4.226 1.00 31.54 O ATOM 0 H GLY A 11 -8.478 4.394 -0.301 1.00 4.00 H new ATOM 0 HA2 GLY A 11 -10.648 3.574 -2.078 1.00 53.13 H new ATOM 0 HA3 GLY A 11 -9.712 5.054 -2.126 1.00 53.13 H new ATOM 136 N GLY A 12 -7.575 2.911 -2.606 1.00 72.23 N ATOM 137 CA GLY A 12 -6.662 2.268 -3.518 1.00 0.21 C ATOM 138 C GLY A 12 -5.564 3.191 -3.985 1.00 10.15 C ATOM 139 O GLY A 12 -4.850 2.890 -4.926 1.00 3.33 O ATOM 0 H GLY A 12 -7.248 2.972 -1.642 1.00 72.23 H new ATOM 0 HA2 GLY A 12 -6.219 1.399 -3.031 1.00 0.21 H new ATOM 0 HA3 GLY A 12 -7.216 1.901 -4.382 1.00 0.21 H new ATOM 143 N THR A 13 -5.422 4.297 -3.321 1.00 44.14 N ATOM 144 CA THR A 13 -4.450 5.279 -3.665 1.00 20.44 C ATOM 145 C THR A 13 -3.645 5.594 -2.421 1.00 21.31 C ATOM 146 O THR A 13 -4.203 5.837 -1.354 1.00 5.04 O ATOM 147 CB THR A 13 -5.134 6.559 -4.178 1.00 75.31 C ATOM 148 OG1 THR A 13 -6.062 6.224 -5.238 1.00 21.42 O ATOM 149 CG2 THR A 13 -4.106 7.556 -4.706 1.00 74.21 C ATOM 0 H THR A 13 -5.991 4.543 -2.511 1.00 44.14 H new ATOM 0 HA THR A 13 -3.804 4.899 -4.457 1.00 20.44 H new ATOM 0 HB THR A 13 -5.668 7.017 -3.345 1.00 75.31 H new ATOM 0 HG1 THR A 13 -6.497 7.040 -5.562 1.00 21.42 H new ATOM 0 HG21 THR A 13 -4.617 8.451 -5.062 1.00 74.21 H new ATOM 0 HG22 THR A 13 -3.416 7.826 -3.906 1.00 74.21 H new ATOM 0 HG23 THR A 13 -3.550 7.104 -5.528 1.00 74.21 H new ATOM 157 N CYS A 14 -2.381 5.534 -2.551 1.00 25.43 N ATOM 158 CA CYS A 14 -1.490 5.796 -1.453 1.00 42.32 C ATOM 159 C CYS A 14 -0.866 7.169 -1.621 1.00 21.55 C ATOM 160 O CYS A 14 -0.864 7.730 -2.729 1.00 41.11 O ATOM 161 CB CYS A 14 -0.423 4.715 -1.401 1.00 54.51 C ATOM 162 SG CYS A 14 -1.121 3.031 -1.414 1.00 1.40 S ATOM 0 H CYS A 14 -1.911 5.300 -3.426 1.00 25.43 H new ATOM 0 HA CYS A 14 -2.042 5.783 -0.513 1.00 42.32 H new ATOM 0 HB2 CYS A 14 0.248 4.832 -2.252 1.00 54.51 H new ATOM 0 HB3 CYS A 14 0.178 4.847 -0.501 1.00 54.51 H new ATOM 167 N ASN A 15 -0.380 7.719 -0.546 1.00 34.42 N ATOM 168 CA ASN A 15 0.224 9.028 -0.562 1.00 42.12 C ATOM 169 C ASN A 15 1.707 8.922 -0.798 1.00 35.43 C ATOM 170 O ASN A 15 2.205 9.463 -1.782 1.00 1.23 O ATOM 171 CB ASN A 15 -0.010 9.774 0.749 1.00 74.14 C ATOM 172 CG ASN A 15 -1.464 9.978 1.096 1.00 35.44 C ATOM 173 OD1 ASN A 15 -2.092 10.967 0.701 1.00 42.20 O ATOM 174 ND2 ASN A 15 -2.016 9.058 1.833 1.00 71.14 N ATOM 0 H ASN A 15 -0.389 7.274 0.372 1.00 34.42 H new ATOM 0 HA ASN A 15 -0.245 9.585 -1.373 1.00 42.12 H new ATOM 0 HB2 ASN A 15 0.471 9.223 1.558 1.00 74.14 H new ATOM 0 HB3 ASN A 15 0.478 10.747 0.692 1.00 74.14 H new ATOM 0 HD21 ASN A 15 -2.996 9.140 2.102 1.00 71.14 H new ATOM 0 HD22 ASN A 15 -1.468 8.255 2.141 1.00 71.14 H new ATOM 181 N THR A 16 2.395 8.183 0.093 1.00 44.11 N ATOM 182 CA THR A 16 3.857 8.040 0.070 1.00 23.15 C ATOM 183 C THR A 16 4.392 7.735 -1.347 1.00 54.44 C ATOM 184 O THR A 16 4.027 6.713 -1.953 1.00 71.41 O ATOM 185 CB THR A 16 4.323 6.924 1.042 1.00 33.40 C ATOM 186 OG1 THR A 16 3.793 7.167 2.363 1.00 44.42 O ATOM 187 CG2 THR A 16 5.850 6.873 1.123 1.00 62.54 C ATOM 0 H THR A 16 1.947 7.668 0.851 1.00 44.11 H new ATOM 0 HA THR A 16 4.265 8.998 0.392 1.00 23.15 H new ATOM 0 HB THR A 16 3.954 5.971 0.661 1.00 33.40 H new ATOM 0 HG1 THR A 16 2.874 6.830 2.414 1.00 44.42 H new ATOM 0 HG21 THR A 16 6.152 6.083 1.811 1.00 62.54 H new ATOM 0 HG22 THR A 16 6.260 6.670 0.134 1.00 62.54 H new ATOM 0 HG23 THR A 16 6.227 7.830 1.482 1.00 62.54 H new ATOM 195 N PRO A 17 5.215 8.653 -1.905 1.00 3.23 N ATOM 196 CA PRO A 17 5.820 8.489 -3.220 1.00 13.50 C ATOM 197 C PRO A 17 6.648 7.221 -3.281 1.00 44.12 C ATOM 198 O PRO A 17 7.615 7.049 -2.523 1.00 53.10 O ATOM 199 CB PRO A 17 6.725 9.714 -3.362 1.00 10.43 C ATOM 200 CG PRO A 17 6.153 10.718 -2.434 1.00 14.20 C ATOM 201 CD PRO A 17 5.602 9.939 -1.287 1.00 33.10 C ATOM 0 HA PRO A 17 5.076 8.410 -4.013 1.00 13.50 H new ATOM 0 HB2 PRO A 17 7.756 9.476 -3.101 1.00 10.43 H new ATOM 0 HB3 PRO A 17 6.733 10.083 -4.388 1.00 10.43 H new ATOM 0 HG2 PRO A 17 6.916 11.421 -2.099 1.00 14.20 H new ATOM 0 HG3 PRO A 17 5.373 11.302 -2.922 1.00 14.20 H new ATOM 0 HD2 PRO A 17 6.344 9.800 -0.501 1.00 33.10 H new ATOM 0 HD3 PRO A 17 4.747 10.441 -0.833 1.00 33.10 H new ATOM 209 N GLY A 18 6.241 6.326 -4.131 1.00 4.12 N ATOM 210 CA GLY A 18 6.919 5.078 -4.269 1.00 31.22 C ATOM 211 C GLY A 18 6.104 3.944 -3.718 1.00 72.14 C ATOM 212 O GLY A 18 6.528 2.791 -3.754 1.00 14.41 O ATOM 0 H GLY A 18 5.434 6.442 -4.744 1.00 4.12 H new ATOM 0 HA2 GLY A 18 7.134 4.894 -5.322 1.00 31.22 H new ATOM 0 HA3 GLY A 18 7.877 5.124 -3.751 1.00 31.22 H new ATOM 216 N CYS A 19 4.960 4.258 -3.166 1.00 22.12 N ATOM 217 CA CYS A 19 4.084 3.229 -2.689 1.00 22.03 C ATOM 218 C CYS A 19 2.921 3.082 -3.605 1.00 34.35 C ATOM 219 O CYS A 19 2.459 4.047 -4.236 1.00 35.50 O ATOM 220 CB CYS A 19 3.557 3.488 -1.297 1.00 63.43 C ATOM 221 SG CYS A 19 4.827 3.717 -0.015 1.00 72.25 S ATOM 0 H CYS A 19 4.619 5.211 -3.038 1.00 22.12 H new ATOM 0 HA CYS A 19 4.682 2.318 -2.658 1.00 22.03 H new ATOM 0 HB2 CYS A 19 2.927 4.377 -1.324 1.00 63.43 H new ATOM 0 HB3 CYS A 19 2.918 2.654 -1.007 1.00 63.43 H new ATOM 226 N THR A 20 2.440 1.910 -3.649 1.00 21.32 N ATOM 227 CA THR A 20 1.356 1.544 -4.459 1.00 73.35 C ATOM 228 C THR A 20 0.402 0.663 -3.678 1.00 32.30 C ATOM 229 O THR A 20 0.813 -0.047 -2.719 1.00 43.11 O ATOM 230 CB THR A 20 1.864 0.784 -5.688 1.00 24.10 C ATOM 231 OG1 THR A 20 2.892 -0.154 -5.299 1.00 22.22 O ATOM 232 CG2 THR A 20 2.378 1.724 -6.767 1.00 1.14 C ATOM 0 H THR A 20 2.809 1.139 -3.093 1.00 21.32 H new ATOM 0 HA THR A 20 0.832 2.444 -4.780 1.00 73.35 H new ATOM 0 HB THR A 20 1.022 0.238 -6.113 1.00 24.10 H new ATOM 0 HG1 THR A 20 2.486 -1.028 -5.119 1.00 22.22 H new ATOM 0 HG21 THR A 20 2.728 1.142 -7.620 1.00 1.14 H new ATOM 0 HG22 THR A 20 1.573 2.387 -7.086 1.00 1.14 H new ATOM 0 HG23 THR A 20 3.201 2.318 -6.370 1.00 1.14 H new ATOM 240 N CYS A 21 -0.849 0.700 -4.052 1.00 14.44 N ATOM 241 CA CYS A 21 -1.852 -0.138 -3.455 1.00 51.12 C ATOM 242 C CYS A 21 -1.887 -1.442 -4.226 1.00 34.54 C ATOM 243 O CYS A 21 -2.828 -1.737 -4.977 1.00 1.05 O ATOM 244 CB CYS A 21 -3.218 0.537 -3.488 1.00 41.45 C ATOM 245 SG CYS A 21 -4.520 -0.331 -2.571 1.00 41.41 S ATOM 0 H CYS A 21 -1.202 1.316 -4.784 1.00 14.44 H new ATOM 0 HA CYS A 21 -1.607 -0.321 -2.409 1.00 51.12 H new ATOM 0 HB2 CYS A 21 -3.119 1.545 -3.084 1.00 41.45 H new ATOM 0 HB3 CYS A 21 -3.532 0.639 -4.527 1.00 41.45 H new ATOM 250 N SER A 22 -0.800 -2.151 -4.136 1.00 51.50 N ATOM 251 CA SER A 22 -0.622 -3.383 -4.773 1.00 3.33 C ATOM 252 C SER A 22 -1.452 -4.473 -4.090 1.00 15.31 C ATOM 253 O SER A 22 -1.906 -5.414 -4.741 1.00 31.35 O ATOM 254 CB SER A 22 0.850 -3.683 -4.717 1.00 3.41 C ATOM 255 OG SER A 22 1.603 -2.573 -5.214 1.00 72.23 O ATOM 0 H SER A 22 0.009 -1.857 -3.589 1.00 51.50 H new ATOM 0 HA SER A 22 -0.963 -3.349 -5.808 1.00 3.33 H new ATOM 0 HB2 SER A 22 1.145 -3.900 -3.690 1.00 3.41 H new ATOM 0 HB3 SER A 22 1.069 -4.573 -5.307 1.00 3.41 H new ATOM 0 HG SER A 22 2.541 -2.836 -5.321 1.00 72.23 H new ATOM 261 N TRP A 23 -1.682 -4.324 -2.798 1.00 72.00 N ATOM 262 CA TRP A 23 -2.462 -5.286 -2.078 1.00 2.14 C ATOM 263 C TRP A 23 -3.476 -4.579 -1.189 1.00 4.45 C ATOM 264 O TRP A 23 -3.232 -4.344 -0.009 1.00 5.10 O ATOM 265 CB TRP A 23 -1.564 -6.254 -1.278 1.00 35.00 C ATOM 266 CG TRP A 23 -2.329 -7.371 -0.646 1.00 43.35 C ATOM 267 CD1 TRP A 23 -2.465 -7.636 0.686 1.00 65.01 C ATOM 268 CD2 TRP A 23 -3.090 -8.363 -1.336 1.00 34.33 C ATOM 269 NE1 TRP A 23 -3.273 -8.740 0.861 1.00 14.51 N ATOM 270 CE2 TRP A 23 -3.667 -9.198 -0.368 1.00 61.44 C ATOM 271 CE3 TRP A 23 -3.340 -8.623 -2.688 1.00 4.34 C ATOM 272 CZ2 TRP A 23 -4.477 -10.269 -0.707 1.00 31.45 C ATOM 273 CZ3 TRP A 23 -4.142 -9.687 -3.020 1.00 4.41 C ATOM 274 CH2 TRP A 23 -4.703 -10.496 -2.033 1.00 72.32 C ATOM 0 H TRP A 23 -1.337 -3.545 -2.237 1.00 72.00 H new ATOM 0 HA TRP A 23 -3.013 -5.895 -2.795 1.00 2.14 H new ATOM 0 HB2 TRP A 23 -0.806 -6.670 -1.941 1.00 35.00 H new ATOM 0 HB3 TRP A 23 -1.038 -5.697 -0.503 1.00 35.00 H new ATOM 0 HD1 TRP A 23 -2.009 -7.067 1.483 1.00 65.01 H new ATOM 0 HE1 TRP A 23 -3.534 -9.148 1.758 1.00 14.51 H new ATOM 0 HE3 TRP A 23 -2.910 -7.998 -3.457 1.00 4.34 H new ATOM 0 HZ2 TRP A 23 -4.914 -10.902 0.051 1.00 31.45 H new ATOM 0 HZ3 TRP A 23 -4.341 -9.900 -4.060 1.00 4.41 H new ATOM 0 HH2 TRP A 23 -5.332 -11.323 -2.326 1.00 72.32 H new ATOM 285 N TRP A 24 -4.592 -4.205 -1.793 1.00 54.51 N ATOM 286 CA TRP A 24 -5.664 -3.470 -1.124 1.00 25.02 C ATOM 287 C TRP A 24 -6.139 -4.249 0.112 1.00 31.33 C ATOM 288 O TRP A 24 -6.261 -5.486 0.058 1.00 64.20 O ATOM 289 CB TRP A 24 -6.834 -3.250 -2.112 1.00 44.15 C ATOM 290 CG TRP A 24 -7.958 -2.402 -1.578 1.00 4.34 C ATOM 291 CD1 TRP A 24 -8.030 -1.042 -1.595 1.00 24.51 C ATOM 292 CD2 TRP A 24 -9.174 -2.858 -0.953 1.00 54.14 C ATOM 293 NE1 TRP A 24 -9.203 -0.622 -0.994 1.00 53.11 N ATOM 294 CE2 TRP A 24 -9.919 -1.716 -0.604 1.00 34.12 C ATOM 295 CE3 TRP A 24 -9.695 -4.119 -0.651 1.00 41.51 C ATOM 296 CZ2 TRP A 24 -11.157 -1.799 0.029 1.00 33.43 C ATOM 297 CZ3 TRP A 24 -10.923 -4.199 -0.024 1.00 52.00 C ATOM 298 CH2 TRP A 24 -11.642 -3.045 0.309 1.00 65.04 C ATOM 0 H TRP A 24 -4.786 -4.404 -2.775 1.00 54.51 H new ATOM 0 HA TRP A 24 -5.292 -2.499 -0.797 1.00 25.02 H new ATOM 0 HB2 TRP A 24 -6.444 -2.784 -3.017 1.00 44.15 H new ATOM 0 HB3 TRP A 24 -7.235 -4.221 -2.401 1.00 44.15 H new ATOM 0 HD1 TRP A 24 -7.281 -0.387 -2.016 1.00 24.51 H new ATOM 0 HE1 TRP A 24 -9.487 0.349 -0.863 1.00 53.11 H new ATOM 0 HE3 TRP A 24 -9.147 -5.015 -0.903 1.00 41.51 H new ATOM 0 HZ2 TRP A 24 -11.713 -0.911 0.289 1.00 33.43 H new ATOM 0 HZ3 TRP A 24 -11.336 -5.168 0.213 1.00 52.00 H new ATOM 0 HH2 TRP A 24 -12.600 -3.142 0.798 1.00 65.04 H new ATOM 309 N PRO A 25 -6.413 -3.568 1.243 1.00 33.05 N ATOM 310 CA PRO A 25 -6.316 -2.109 1.394 1.00 14.53 C ATOM 311 C PRO A 25 -5.000 -1.646 2.042 1.00 10.40 C ATOM 312 O PRO A 25 -4.958 -0.605 2.693 1.00 74.02 O ATOM 313 CB PRO A 25 -7.489 -1.815 2.362 1.00 5.15 C ATOM 314 CG PRO A 25 -7.965 -3.159 2.852 1.00 11.41 C ATOM 315 CD PRO A 25 -6.912 -4.150 2.468 1.00 72.31 C ATOM 0 HA PRO A 25 -6.349 -1.597 0.432 1.00 14.53 H new ATOM 0 HB2 PRO A 25 -7.163 -1.189 3.193 1.00 5.15 H new ATOM 0 HB3 PRO A 25 -8.290 -1.278 1.854 1.00 5.15 H new ATOM 0 HG2 PRO A 25 -8.112 -3.148 3.932 1.00 11.41 H new ATOM 0 HG3 PRO A 25 -8.924 -3.418 2.403 1.00 11.41 H new ATOM 0 HD2 PRO A 25 -6.135 -4.240 3.227 1.00 72.31 H new ATOM 0 HD3 PRO A 25 -7.323 -5.148 2.312 1.00 72.31 H new ATOM 323 N VAL A 26 -3.937 -2.377 1.842 1.00 62.22 N ATOM 324 CA VAL A 26 -2.662 -2.039 2.441 1.00 52.32 C ATOM 325 C VAL A 26 -1.714 -1.509 1.363 1.00 13.33 C ATOM 326 O VAL A 26 -1.637 -2.062 0.257 1.00 23.13 O ATOM 327 CB VAL A 26 -2.018 -3.281 3.140 1.00 42.13 C ATOM 328 CG1 VAL A 26 -0.720 -2.914 3.855 1.00 32.12 C ATOM 329 CG2 VAL A 26 -2.997 -3.926 4.113 1.00 2.44 C ATOM 0 H VAL A 26 -3.923 -3.218 1.265 1.00 62.22 H new ATOM 0 HA VAL A 26 -2.832 -1.272 3.197 1.00 52.32 H new ATOM 0 HB VAL A 26 -1.777 -4.003 2.360 1.00 42.13 H new ATOM 0 HG11 VAL A 26 -0.302 -3.802 4.329 1.00 32.12 H new ATOM 0 HG12 VAL A 26 -0.006 -2.518 3.133 1.00 32.12 H new ATOM 0 HG13 VAL A 26 -0.924 -2.160 4.615 1.00 32.12 H new ATOM 0 HG21 VAL A 26 -2.525 -4.787 4.586 1.00 2.44 H new ATOM 0 HG22 VAL A 26 -3.281 -3.202 4.877 1.00 2.44 H new ATOM 0 HG23 VAL A 26 -3.886 -4.251 3.573 1.00 2.44 H new ATOM 339 N CYS A 27 -0.997 -0.453 1.660 1.00 64.24 N ATOM 340 CA CYS A 27 -0.071 0.047 0.708 1.00 71.12 C ATOM 341 C CYS A 27 1.232 -0.636 0.893 1.00 44.44 C ATOM 342 O CYS A 27 1.593 -1.060 1.993 1.00 72.03 O ATOM 343 CB CYS A 27 0.151 1.526 0.841 1.00 71.12 C ATOM 344 SG CYS A 27 -1.306 2.556 0.546 1.00 63.42 S ATOM 0 H CYS A 27 -1.043 0.060 2.540 1.00 64.24 H new ATOM 0 HA CYS A 27 -0.489 -0.145 -0.280 1.00 71.12 H new ATOM 0 HB2 CYS A 27 0.524 1.732 1.844 1.00 71.12 H new ATOM 0 HB3 CYS A 27 0.933 1.824 0.143 1.00 71.12 H new ATOM 349 N THR A 28 1.941 -0.714 -0.150 1.00 32.01 N ATOM 350 CA THR A 28 3.193 -1.374 -0.174 1.00 33.43 C ATOM 351 C THR A 28 4.150 -0.572 -0.992 1.00 21.44 C ATOM 352 O THR A 28 3.733 0.308 -1.733 1.00 3.42 O ATOM 353 CB THR A 28 3.063 -2.804 -0.745 1.00 74.12 C ATOM 354 OG1 THR A 28 2.239 -2.791 -1.915 1.00 12.54 O ATOM 355 CG2 THR A 28 2.495 -3.767 0.278 1.00 3.33 C ATOM 0 H THR A 28 1.668 -0.311 -1.046 1.00 32.01 H new ATOM 0 HA THR A 28 3.564 -1.463 0.847 1.00 33.43 H new ATOM 0 HB THR A 28 4.063 -3.149 -1.007 1.00 74.12 H new ATOM 0 HG1 THR A 28 2.799 -2.660 -2.708 1.00 12.54 H new ATOM 0 HG21 THR A 28 2.419 -4.762 -0.161 1.00 3.33 H new ATOM 0 HG22 THR A 28 3.152 -3.804 1.147 1.00 3.33 H new ATOM 0 HG23 THR A 28 1.505 -3.429 0.585 1.00 3.33 H new ATOM 363 N ARG A 29 5.403 -0.865 -0.858 1.00 62.10 N ATOM 364 CA ARG A 29 6.424 -0.177 -1.575 1.00 50.24 C ATOM 365 C ARG A 29 6.664 -0.835 -2.915 1.00 0.41 C ATOM 366 O ARG A 29 6.243 -0.360 -3.940 1.00 40.45 O ATOM 367 CB ARG A 29 7.708 -0.198 -0.754 1.00 23.14 C ATOM 368 CG ARG A 29 7.763 0.713 0.435 1.00 64.12 C ATOM 369 CD ARG A 29 7.774 2.167 0.023 1.00 14.23 C ATOM 370 NE ARG A 29 8.936 2.521 -0.816 1.00 12.45 N ATOM 371 CZ ARG A 29 9.119 3.721 -1.394 1.00 15.44 C ATOM 372 NH1 ARG A 29 8.219 4.686 -1.213 1.00 20.44 N ATOM 373 NH2 ARG A 29 10.207 3.958 -2.125 1.00 33.03 N ATOM 0 H ARG A 29 5.749 -1.598 -0.239 1.00 62.10 H new ATOM 0 HA ARG A 29 6.110 0.852 -1.747 1.00 50.24 H new ATOM 0 HB2 ARG A 29 7.874 -1.218 -0.409 1.00 23.14 H new ATOM 0 HB3 ARG A 29 8.538 0.054 -1.414 1.00 23.14 H new ATOM 0 HG2 ARG A 29 6.904 0.523 1.079 1.00 64.12 H new ATOM 0 HG3 ARG A 29 8.656 0.494 1.021 1.00 64.12 H new ATOM 0 HD2 ARG A 29 6.857 2.391 -0.523 1.00 14.23 H new ATOM 0 HD3 ARG A 29 7.774 2.792 0.916 1.00 14.23 H new ATOM 0 HE ARG A 29 9.648 1.807 -0.967 1.00 12.45 H new ATOM 0 HH11 ARG A 29 7.395 4.513 -0.638 1.00 20.44 H new ATOM 0 HH12 ARG A 29 8.354 5.598 -1.650 1.00 20.44 H new ATOM 0 HH21 ARG A 29 10.907 3.227 -2.249 1.00 33.03 H new ATOM 0 HH22 ARG A 29 10.340 4.871 -2.561 1.00 33.03 H new ATOM 387 N ASN A 30 7.295 -1.942 -2.858 1.00 15.40 N ATOM 388 CA ASN A 30 7.651 -2.742 -3.971 1.00 50.12 C ATOM 389 C ASN A 30 7.160 -4.106 -3.627 1.00 44.03 C ATOM 390 O ASN A 30 7.711 -5.129 -4.007 1.00 70.53 O ATOM 391 CB ASN A 30 9.170 -2.721 -4.067 1.00 73.31 C ATOM 392 CG ASN A 30 9.865 -3.039 -2.739 1.00 14.53 C ATOM 393 OD1 ASN A 30 10.104 -2.148 -1.925 1.00 62.13 O ATOM 394 ND2 ASN A 30 10.174 -4.273 -2.506 1.00 0.30 N ATOM 0 H ASN A 30 7.600 -2.345 -1.972 1.00 15.40 H new ATOM 0 HA ASN A 30 7.236 -2.406 -4.921 1.00 50.12 H new ATOM 0 HB2 ASN A 30 9.490 -3.443 -4.819 1.00 73.31 H new ATOM 0 HB3 ASN A 30 9.492 -1.738 -4.412 1.00 73.31 H new ATOM 0 HD21 ASN A 30 10.628 -4.528 -1.629 1.00 0.30 H new ATOM 0 HD22 ASN A 30 9.964 -4.991 -3.199 1.00 0.30 H new