USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 Single : A 2 THR OG1 : rot -40:sc= 0.178 USER MOD Single : A 9 HIS : no HE2:sc= -2.14! C(o=-2.1!,f=-4.2!) USER MOD Single : A 12 THR OG1 : rot 152:sc= 0.947 USER MOD Single : A 13 GLN : amide:sc= -0.0255 K(o=-0.025,f=-0.76) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc=-0.00393 F(o=-0.61,f=-0.0039) USER MOD Single : A 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0121) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -8.595 -7.154 -0.756 1.00 0.00 N ATOM 12 CA THR A 2 -7.329 -7.704 -0.985 1.00 0.00 C ATOM 13 C THR A 2 -6.330 -6.616 -0.901 1.00 0.00 C ATOM 14 O THR A 2 -6.691 -5.484 -0.544 1.00 0.00 O ATOM 15 CB THR A 2 -7.271 -8.308 -2.404 1.00 0.00 C ATOM 16 OG1 THR A 2 -7.591 -7.287 -3.358 1.00 0.00 O ATOM 17 CG2 THR A 2 -8.287 -9.457 -2.544 1.00 0.00 C ATOM 0 HA THR A 2 -7.127 -8.481 -0.248 1.00 0.00 H new ATOM 0 HB THR A 2 -6.269 -8.697 -2.582 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.325 -6.737 -3.014 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.232 -9.871 -3.551 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.057 -10.237 -1.818 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.293 -9.078 -2.362 1.00 0.00 H new ATOM 25 N CYS A 3 -5.014 -6.827 -1.294 1.00 0.00 N ATOM 26 CA CYS A 3 -4.099 -5.761 -1.235 1.00 0.00 C ATOM 27 C CYS A 3 -4.207 -4.933 -2.514 1.00 0.00 C ATOM 28 O CYS A 3 -3.231 -4.319 -2.974 1.00 0.00 O ATOM 29 CB CYS A 3 -2.683 -6.232 -0.786 1.00 0.00 C ATOM 30 SG CYS A 3 -1.878 -7.468 -1.829 1.00 0.00 S ATOM 0 H CYS A 3 -4.637 -7.712 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.351 -5.062 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.034 -5.358 -0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.762 -6.636 0.223 1.00 0.00 H new ATOM 35 N GLU A 4 -5.498 -4.820 -3.065 1.00 0.00 N ATOM 36 CA GLU A 4 -5.943 -3.779 -3.919 1.00 0.00 C ATOM 37 C GLU A 4 -6.502 -2.679 -3.036 1.00 0.00 C ATOM 38 O GLU A 4 -6.958 -1.649 -3.538 1.00 0.00 O ATOM 39 CB GLU A 4 -7.139 -4.363 -4.758 1.00 0.00 C ATOM 40 CG GLU A 4 -7.942 -3.312 -5.579 1.00 0.00 C ATOM 41 CD GLU A 4 -7.118 -2.559 -6.572 1.00 0.00 C ATOM 42 OE1 GLU A 4 -5.968 -2.921 -6.842 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.668 -1.438 -7.190 1.00 0.00 O ATOM 0 H GLU A 4 -6.226 -5.509 -2.877 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.143 -3.406 -4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.749 -5.116 -5.443 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.824 -4.873 -4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.752 -3.818 -6.104 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.402 -2.602 -4.891 1.00 0.00 H new ATOM 50 N ASP A 5 -6.552 -2.785 -1.651 1.00 0.00 N ATOM 51 CA ASP A 5 -7.443 -1.885 -0.968 1.00 0.00 C ATOM 52 C ASP A 5 -6.872 -0.513 -0.456 1.00 0.00 C ATOM 53 O ASP A 5 -7.666 0.427 -0.514 1.00 0.00 O ATOM 54 CB ASP A 5 -8.072 -2.597 0.238 1.00 0.00 C ATOM 55 CG ASP A 5 -9.201 -1.746 0.760 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.862 -0.868 -0.103 1.00 0.00 O ATOM 57 OD2 ASP A 5 -9.572 -1.851 1.936 1.00 0.00 O ATOM 0 H ASP A 5 -6.021 -3.436 -1.072 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.150 -1.618 -1.754 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.442 -3.580 -0.053 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.325 -2.755 1.016 1.00 0.00 H new ATOM 62 N CYS A 6 -5.559 -0.103 0.098 1.00 0.00 N ATOM 63 CA CYS A 6 -4.271 -0.791 0.271 1.00 0.00 C ATOM 64 C CYS A 6 -3.248 -0.097 -0.617 1.00 0.00 C ATOM 65 O CYS A 6 -2.247 0.353 -0.060 1.00 0.00 O ATOM 66 CB CYS A 6 -4.151 -2.297 0.041 1.00 0.00 C ATOM 67 SG CYS A 6 -5.015 -3.271 1.297 1.00 0.00 S ATOM 0 H CYS A 6 -5.470 0.850 0.450 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.113 -0.713 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.553 -2.543 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.097 -2.576 0.033 1.00 0.00 H new ATOM 72 N PRO A 7 -3.345 0.049 -2.030 1.00 0.00 N ATOM 73 CA PRO A 7 -2.212 0.303 -2.825 1.00 0.00 C ATOM 74 C PRO A 7 -2.007 1.781 -2.914 1.00 0.00 C ATOM 75 O PRO A 7 -0.931 2.240 -3.309 1.00 0.00 O ATOM 76 CB PRO A 7 -2.642 -0.274 -4.175 1.00 0.00 C ATOM 77 CG PRO A 7 -4.035 0.290 -4.242 1.00 0.00 C ATOM 78 CD PRO A 7 -4.523 -0.112 -2.823 1.00 0.00 C ATOM 0 HA PRO A 7 -1.279 -0.121 -2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.011 0.064 -4.997 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.628 -1.364 -4.190 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.046 1.368 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.633 -0.157 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.335 0.528 -2.477 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.892 -1.137 -2.797 1.00 0.00 H new ATOM 86 N GLU A 8 -3.003 2.635 -2.509 1.00 0.00 N ATOM 87 CA GLU A 8 -2.788 4.018 -2.552 1.00 0.00 C ATOM 88 C GLU A 8 -2.415 4.426 -1.198 1.00 0.00 C ATOM 89 O GLU A 8 -2.059 5.585 -0.963 1.00 0.00 O ATOM 90 CB GLU A 8 -4.099 4.757 -2.852 1.00 0.00 C ATOM 91 CG GLU A 8 -4.638 4.383 -4.233 1.00 0.00 C ATOM 92 CD GLU A 8 -5.959 5.069 -4.421 1.00 0.00 C ATOM 93 OE1 GLU A 8 -6.469 5.879 -3.410 1.00 0.00 O ATOM 94 OE2 GLU A 8 -6.596 4.913 -5.468 1.00 0.00 O ATOM 0 H GLU A 8 -3.919 2.345 -2.167 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.038 4.244 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.840 4.513 -2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.933 5.833 -2.802 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.937 4.688 -5.010 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.755 3.302 -4.316 1.00 0.00 H new ATOM 101 N HIS A 9 -2.540 3.513 -0.176 1.00 0.00 N ATOM 102 CA HIS A 9 -2.567 3.984 1.148 1.00 0.00 C ATOM 103 C HIS A 9 -1.190 4.284 1.628 1.00 0.00 C ATOM 104 O HIS A 9 -1.021 4.787 2.748 1.00 0.00 O ATOM 105 CB HIS A 9 -3.308 2.984 2.087 1.00 0.00 C ATOM 106 CG HIS A 9 -3.418 3.519 3.503 1.00 0.00 C ATOM 107 ND1 HIS A 9 -2.399 3.624 4.417 1.00 0.00 N ATOM 108 CD2 HIS A 9 -4.528 3.971 4.073 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.903 4.172 5.590 1.00 0.00 C ATOM 110 NE2 HIS A 9 -4.149 4.372 5.381 1.00 0.00 N ATOM 0 H HIS A 9 -2.617 2.502 -0.290 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.131 4.916 1.169 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.305 2.787 1.694 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.776 2.033 2.098 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.430 3.345 4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.513 4.023 3.634 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.354 4.386 6.495 1.00 0.00 H new ATOM 119 N CYS A 10 -0.102 4.070 0.830 1.00 0.00 N ATOM 120 CA CYS A 10 1.146 4.472 1.323 1.00 0.00 C ATOM 121 C CYS A 10 1.615 5.597 0.458 1.00 0.00 C ATOM 122 O CYS A 10 2.621 6.255 0.759 1.00 0.00 O ATOM 123 CB CYS A 10 2.128 3.281 1.369 1.00 0.00 C ATOM 124 SG CYS A 10 3.697 3.792 2.112 1.00 0.00 S ATOM 0 H CYS A 10 -0.109 3.643 -0.096 1.00 0.00 H new ATOM 0 HA CYS A 10 1.079 4.821 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.693 2.464 1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.301 2.904 0.361 1.00 0.00 H new ATOM 129 N ALA A 11 0.817 5.957 -0.646 1.00 0.00 N ATOM 130 CA ALA A 11 1.089 7.139 -1.420 1.00 0.00 C ATOM 131 C ALA A 11 0.782 8.271 -0.555 1.00 0.00 C ATOM 132 O ALA A 11 1.317 9.370 -0.738 1.00 0.00 O ATOM 133 CB ALA A 11 0.160 7.195 -2.648 1.00 0.00 C ATOM 0 H ALA A 11 0.011 5.419 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 11 2.123 7.148 -1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.375 8.094 -3.226 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.326 6.315 -3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.879 7.216 -2.318 1.00 0.00 H new ATOM 139 N THR A 12 -0.088 8.019 0.488 1.00 0.00 N ATOM 140 CA THR A 12 -0.326 8.917 1.535 1.00 0.00 C ATOM 141 C THR A 12 0.931 9.639 1.954 1.00 0.00 C ATOM 142 O THR A 12 0.887 10.824 2.299 1.00 0.00 O ATOM 143 CB THR A 12 -0.758 7.964 2.640 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.894 7.211 2.193 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.097 8.734 3.924 1.00 0.00 C ATOM 0 H THR A 12 -0.621 7.153 0.567 1.00 0.00 H new ATOM 0 HA THR A 12 -1.040 9.701 1.281 1.00 0.00 H new ATOM 0 HB THR A 12 0.064 7.285 2.867 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.906 6.340 2.642 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.403 8.032 4.699 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.219 9.286 4.260 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.910 9.432 3.726 1.00 0.00 H new ATOM 153 N GLN A 13 2.145 8.943 1.946 1.00 0.00 N ATOM 154 CA GLN A 13 3.359 9.579 2.326 1.00 0.00 C ATOM 155 C GLN A 13 4.370 9.335 1.262 1.00 0.00 C ATOM 156 O GLN A 13 4.944 10.283 0.719 1.00 0.00 O ATOM 157 CB GLN A 13 3.914 8.791 3.530 1.00 0.00 C ATOM 158 CG GLN A 13 3.094 8.947 4.812 1.00 0.00 C ATOM 159 CD GLN A 13 3.412 10.279 5.423 1.00 0.00 C ATOM 160 OE1 GLN A 13 2.976 11.325 4.931 1.00 0.00 O ATOM 161 NE2 GLN A 13 4.243 10.318 6.549 1.00 0.00 N ATOM 0 H GLN A 13 2.243 7.964 1.677 1.00 0.00 H new ATOM 0 HA GLN A 13 3.184 10.638 2.516 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.961 7.734 3.268 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.936 9.117 3.724 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.029 8.877 4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.328 8.144 5.511 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.599 9.451 6.950 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.492 11.214 6.968 1.00 0.00 H new ATOM 170 N ASN A 14 4.739 8.039 0.935 1.00 0.00 N ATOM 171 CA ASN A 14 5.908 7.848 0.150 1.00 0.00 C ATOM 172 C ASN A 14 5.612 7.232 -1.175 1.00 0.00 C ATOM 173 O ASN A 14 6.433 7.349 -2.098 1.00 0.00 O ATOM 174 CB ASN A 14 6.789 6.748 0.832 1.00 0.00 C ATOM 175 CG ASN A 14 7.288 7.108 2.199 1.00 0.00 C ATOM 176 OD1 ASN A 14 6.623 6.834 3.206 1.00 0.00 O ATOM 177 ND2 ASN A 14 8.537 7.712 2.333 1.00 0.00 N ATOM 0 H ASN A 14 4.242 7.192 1.210 1.00 0.00 H new ATOM 0 HA ASN A 14 6.367 8.831 0.051 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.209 5.828 0.902 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.645 6.537 0.191 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.902 7.928 3.261 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.086 7.938 1.503 1.00 0.00 H new ATOM 184 N ALA A 15 4.542 6.391 -1.319 1.00 0.00 N ATOM 185 CA ALA A 15 4.738 5.228 -2.083 1.00 0.00 C ATOM 186 C ALA A 15 3.606 4.786 -2.947 1.00 0.00 C ATOM 187 O ALA A 15 2.682 5.551 -3.227 1.00 0.00 O ATOM 188 CB ALA A 15 4.939 4.151 -1.033 1.00 0.00 C ATOM 0 H ALA A 15 3.611 6.526 -0.924 1.00 0.00 H new ATOM 0 HA ALA A 15 5.553 5.418 -2.781 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.102 3.191 -1.523 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.806 4.398 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.053 4.090 -0.401 1.00 0.00 H new ATOM 194 N ARG A 16 3.607 3.483 -3.411 1.00 0.00 N ATOM 195 CA ARG A 16 2.466 2.904 -4.000 1.00 0.00 C ATOM 196 C ARG A 16 2.202 1.846 -2.942 1.00 0.00 C ATOM 197 O ARG A 16 2.758 2.073 -1.860 1.00 0.00 O ATOM 198 CB ARG A 16 2.809 2.383 -5.428 1.00 0.00 C ATOM 199 CG ARG A 16 1.610 1.919 -6.278 1.00 0.00 C ATOM 200 CD ARG A 16 0.818 3.192 -6.620 1.00 0.00 C ATOM 201 NE ARG A 16 -0.167 2.992 -7.652 1.00 0.00 N ATOM 202 CZ ARG A 16 -1.392 3.697 -7.586 1.00 0.00 C ATOM 203 NH1 ARG A 16 -1.694 4.483 -6.443 1.00 0.00 N ATOM 204 NH2 ARG A 16 -2.324 3.619 -8.648 1.00 0.00 N ATOM 0 H ARG A 16 4.415 2.862 -3.361 1.00 0.00 H new ATOM 0 HA ARG A 16 1.598 3.532 -4.201 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.329 3.175 -5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.507 1.551 -5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.946 1.413 -7.183 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.992 1.210 -5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.322 3.555 -5.720 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.513 3.969 -6.937 1.00 0.00 H new ATOM 0 HE ARG A 16 0.017 2.349 -8.422 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.029 4.539 -5.672 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.576 4.992 -6.393 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.115 3.051 -9.469 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.205 4.130 -8.592 1.00 0.00 H new ATOM 218 N ALA A 17 1.499 0.619 -3.037 1.00 0.00 N ATOM 219 CA ALA A 17 1.489 -0.155 -1.802 1.00 0.00 C ATOM 220 C ALA A 17 1.125 -1.649 -1.856 1.00 0.00 C ATOM 221 O ALA A 17 0.514 -2.126 -2.823 1.00 0.00 O ATOM 222 CB ALA A 17 0.545 0.568 -0.843 1.00 0.00 C ATOM 0 H ALA A 17 1.017 0.234 -3.849 1.00 0.00 H new ATOM 0 HA ALA A 17 2.532 -0.196 -1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.501 0.026 0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.911 1.579 -0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.452 0.615 -1.280 1.00 0.00 H new ATOM 228 N LYS A 18 1.582 -2.467 -0.766 1.00 0.00 N ATOM 229 CA LYS A 18 1.459 -3.920 -0.661 1.00 0.00 C ATOM 230 C LYS A 18 1.761 -4.260 0.769 1.00 0.00 C ATOM 231 O LYS A 18 2.471 -3.460 1.370 1.00 0.00 O ATOM 232 CB LYS A 18 2.684 -4.615 -1.348 1.00 0.00 C ATOM 233 CG LYS A 18 2.864 -4.559 -2.875 1.00 0.00 C ATOM 234 CD LYS A 18 1.944 -5.466 -3.743 1.00 0.00 C ATOM 235 CE LYS A 18 0.491 -4.990 -3.841 1.00 0.00 C ATOM 236 NZ LYS A 18 -0.188 -5.827 -4.819 1.00 0.00 N ATOM 0 H LYS A 18 2.046 -2.061 0.046 1.00 0.00 H new ATOM 0 HA LYS A 18 0.490 -4.214 -1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.584 -4.191 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.655 -5.668 -1.067 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.715 -3.527 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.899 -4.816 -3.101 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.361 -5.529 -4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.955 -6.475 -3.330 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.000 -5.062 -2.871 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.452 -3.943 -4.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.179 -5.525 -4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.284 -5.736 -5.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.154 -6.819 -4.510 1.00 0.00 H new ATOM 250 N CYS A 19 1.421 -5.428 1.491 1.00 0.00 N ATOM 251 CA CYS A 19 0.495 -6.454 1.142 1.00 0.00 C ATOM 252 C CYS A 19 0.634 -7.145 2.461 1.00 0.00 C ATOM 253 O CYS A 19 1.293 -8.180 2.560 1.00 0.00 O ATOM 254 CB CYS A 19 0.903 -7.297 -0.117 1.00 0.00 C ATOM 255 SG CYS A 19 -0.383 -8.458 -0.690 1.00 0.00 S ATOM 0 H CYS A 19 1.861 -5.623 2.390 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.507 -6.175 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.151 -6.616 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.807 -7.860 0.114 1.00 0.00 H new ATOM 260 N ASP A 20 0.264 -6.398 3.576 1.00 0.00 N ATOM 261 CA ASP A 20 0.960 -6.475 4.857 1.00 0.00 C ATOM 262 C ASP A 20 0.527 -7.710 5.548 1.00 0.00 C ATOM 263 O ASP A 20 -0.048 -8.552 4.857 1.00 0.00 O ATOM 264 CB ASP A 20 0.681 -5.116 5.609 1.00 0.00 C ATOM 265 CG ASP A 20 1.317 -4.803 6.950 1.00 0.00 C ATOM 266 OD1 ASP A 20 1.820 -5.665 7.668 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.309 -3.470 7.384 1.00 0.00 O ATOM 0 H ASP A 20 -0.520 -5.745 3.575 1.00 0.00 H new ATOM 0 HA ASP A 20 2.044 -6.566 4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.967 -4.314 4.929 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.398 -5.047 5.747 1.00 0.00 H new ATOM 272 N ASN A 21 0.744 -7.953 6.930 1.00 0.00 N ATOM 273 CA ASN A 21 0.360 -9.209 7.513 1.00 0.00 C ATOM 274 C ASN A 21 -1.049 -9.478 7.123 1.00 0.00 C ATOM 275 O ASN A 21 -1.444 -10.641 6.991 1.00 0.00 O ATOM 276 CB ASN A 21 0.496 -9.168 9.052 1.00 0.00 C ATOM 277 CG ASN A 21 0.197 -10.524 9.664 1.00 0.00 C ATOM 278 OD1 ASN A 21 0.430 -11.711 8.945 1.00 0.00 O flip ATOM 279 ND2 ASN A 21 -0.216 -10.590 10.830 1.00 0.00 N flip ATOM 0 H ASN A 21 1.167 -7.287 7.577 1.00 0.00 H new ATOM 0 HA ASN A 21 1.014 -10.003 7.152 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.505 -8.858 9.323 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.187 -8.423 9.461 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.388 -9.735 11.359 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.384 -11.499 11.261 1.00 0.00 H new ATOM 286 N ASP A 22 -1.870 -8.375 6.793 1.00 0.00 N ATOM 287 CA ASP A 22 -3.096 -8.582 6.122 1.00 0.00 C ATOM 288 C ASP A 22 -3.643 -7.248 5.573 1.00 0.00 C ATOM 289 O ASP A 22 -4.807 -7.200 5.174 1.00 0.00 O ATOM 290 CB ASP A 22 -4.100 -9.287 7.114 1.00 0.00 C ATOM 291 CG ASP A 22 -5.450 -9.691 6.527 1.00 0.00 C ATOM 292 OD1 ASP A 22 -5.786 -9.423 5.208 1.00 0.00 O ATOM 293 OD2 ASP A 22 -6.264 -10.287 7.245 1.00 0.00 O ATOM 0 H ASP A 22 -1.649 -7.402 7.004 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.954 -9.233 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.618 -10.180 7.513 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.278 -8.618 7.956 1.00 0.00 H new ATOM 298 N LYS A 23 -2.902 -5.989 5.572 1.00 0.00 N ATOM 299 CA LYS A 23 -3.766 -4.814 5.534 1.00 0.00 C ATOM 300 C LYS A 23 -3.351 -3.341 5.152 1.00 0.00 C ATOM 301 O LYS A 23 -3.995 -2.484 5.760 1.00 0.00 O ATOM 302 CB LYS A 23 -4.404 -4.759 6.982 1.00 0.00 C ATOM 303 CG LYS A 23 -3.387 -4.632 8.222 1.00 0.00 C ATOM 304 CD LYS A 23 -2.448 -3.391 8.230 1.00 0.00 C ATOM 305 CE LYS A 23 -1.699 -3.236 9.584 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.895 -4.423 9.929 1.00 0.00 N ATOM 0 H LYS A 23 -1.892 -5.849 5.594 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.347 -5.024 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.090 -3.913 7.018 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.001 -5.660 7.124 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.971 -4.623 9.142 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.767 -5.528 8.247 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.722 -3.481 7.422 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.033 -2.492 8.034 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.048 -2.363 9.537 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.424 -3.051 10.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.352 -4.234 10.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.525 -5.236 10.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.241 -4.637 9.150 1.00 0.00 H new ATOM 320 N CYS A 24 -2.452 -2.783 4.173 1.00 0.00 N ATOM 321 CA CYS A 24 -1.473 -3.401 3.395 1.00 0.00 C ATOM 322 C CYS A 24 -0.411 -2.293 3.292 1.00 0.00 C ATOM 323 O CYS A 24 -0.844 -1.137 3.232 1.00 0.00 O ATOM 324 CB CYS A 24 -2.055 -3.561 1.998 1.00 0.00 C ATOM 325 SG CYS A 24 -3.556 -4.561 2.017 1.00 0.00 S ATOM 0 H CYS A 24 -2.487 -1.784 3.971 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.117 -4.356 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.276 -2.579 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.315 -4.025 1.346 1.00 0.00 H new ATOM 330 N VAL A 25 0.994 -2.484 3.352 1.00 0.00 N ATOM 331 CA VAL A 25 1.840 -1.296 3.566 1.00 0.00 C ATOM 332 C VAL A 25 2.475 -0.837 2.222 1.00 0.00 C ATOM 333 O VAL A 25 1.686 -0.510 1.358 1.00 0.00 O ATOM 334 CB VAL A 25 2.836 -1.541 4.720 1.00 0.00 C ATOM 335 CG1 VAL A 25 3.807 -2.686 4.391 1.00 0.00 C ATOM 336 CG2 VAL A 25 3.621 -0.250 5.016 1.00 0.00 C ATOM 0 H VAL A 25 1.482 -3.375 3.260 1.00 0.00 H new ATOM 0 HA VAL A 25 1.235 -0.451 3.896 1.00 0.00 H new ATOM 0 HB VAL A 25 2.266 -1.830 5.603 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.494 -2.831 5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.243 -3.603 4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.373 -2.436 3.494 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.322 -0.429 5.831 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.170 0.054 4.125 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.927 0.540 5.302 1.00 0.00 H new ATOM 346 N CYS A 26 3.880 -0.692 1.913 1.00 0.00 N ATOM 347 CA CYS A 26 4.283 0.196 0.788 1.00 0.00 C ATOM 348 C CYS A 26 4.945 -0.467 -0.447 1.00 0.00 C ATOM 349 O CYS A 26 5.431 -1.601 -0.387 1.00 0.00 O ATOM 350 CB CYS A 26 5.397 1.122 1.322 1.00 0.00 C ATOM 351 SG CYS A 26 4.845 2.143 2.718 1.00 0.00 S ATOM 0 H CYS A 26 4.643 -1.154 2.407 1.00 0.00 H new ATOM 0 HA CYS A 26 3.346 0.649 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.249 0.518 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.743 1.770 0.517 1.00 0.00 H new ATOM 356 N GLU A 27 5.014 0.313 -1.664 1.00 0.00 N ATOM 357 CA GLU A 27 5.834 -0.024 -2.849 1.00 0.00 C ATOM 358 C GLU A 27 6.506 1.267 -3.192 1.00 0.00 C ATOM 359 O GLU A 27 6.092 2.255 -2.611 1.00 0.00 O ATOM 360 CB GLU A 27 4.957 -0.320 -4.095 1.00 0.00 C ATOM 361 CG GLU A 27 4.191 -1.610 -3.972 1.00 0.00 C ATOM 362 CD GLU A 27 3.299 -1.791 -5.180 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.189 -0.785 -6.121 1.00 0.00 O ATOM 364 OE2 GLU A 27 2.654 -2.838 -5.331 1.00 0.00 O ATOM 0 H GLU A 27 4.483 1.175 -1.786 1.00 0.00 H new ATOM 0 HA GLU A 27 6.471 -0.881 -2.629 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.256 0.501 -4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.592 -0.362 -4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.883 -2.448 -3.890 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.590 -1.602 -3.062 1.00 0.00 H new ATOM 371 N PRO A 28 7.510 1.467 -4.141 1.00 0.00 N ATOM 372 CA PRO A 28 7.939 2.781 -4.442 1.00 0.00 C ATOM 373 C PRO A 28 6.933 3.392 -5.383 1.00 0.00 C ATOM 374 O PRO A 28 6.080 2.688 -5.934 1.00 0.00 O ATOM 375 CB PRO A 28 9.283 2.514 -5.137 1.00 0.00 C ATOM 376 CG PRO A 28 8.885 1.337 -6.013 1.00 0.00 C ATOM 377 CD PRO A 28 8.177 0.447 -4.940 1.00 0.00 C ATOM 0 HA PRO A 28 8.033 3.463 -3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.631 3.369 -5.717 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.076 2.262 -4.433 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.217 1.626 -6.825 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.744 0.843 -6.467 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.473 -0.256 -5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.886 -0.139 -4.355 1.00 0.00 H new ATOM 385 N LYS A 29 6.942 4.757 -5.564 1.00 0.00 N ATOM 386 CA LYS A 29 5.948 5.413 -6.361 1.00 0.00 C ATOM 387 C LYS A 29 6.204 5.116 -7.809 1.00 0.00 C ATOM 388 O LYS A 29 5.464 4.340 -8.421 1.00 0.00 O ATOM 389 CB LYS A 29 6.087 6.923 -6.070 1.00 0.00 C ATOM 390 CG LYS A 29 7.500 7.395 -6.496 1.00 0.00 C ATOM 391 CD LYS A 29 7.916 8.647 -5.697 1.00 0.00 C ATOM 392 CE LYS A 29 6.926 9.804 -5.859 1.00 0.00 C ATOM 393 NZ LYS A 29 7.383 10.904 -4.997 1.00 0.00 N ATOM 0 H LYS A 29 7.637 5.382 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 29 4.939 5.072 -6.128 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.325 7.482 -6.613 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.930 7.117 -5.009 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.222 6.595 -6.331 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.509 7.618 -7.563 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.998 8.389 -4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.904 8.971 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.881 10.126 -6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.921 9.490 -5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.729 11.708 -5.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.407 10.583 -4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.337 11.200 -5.288 1.00 0.00 H new