USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 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 Set 1.1: A 68 TYR OH : rot 54:sc= -0.853 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.17 K(o=-2,f=-4.1!) USER MOD Single : A 45 SER OG : rot 35:sc= 0.599 USER MOD Single : A 49 GLN : amide:sc= -4.23 K(o=-4.2,f=-12!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 14:sc= 1.26! USER MOD Single : A 56 GLN : amide:sc= -0.0415 X(o=-0.041,f=0) USER MOD Single : A 57 ASN : amide:sc= -5.17! C(o=-5.2!,f=-4.8!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.0809 X(o=-0.081,f=-0.19) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 67 SER OG : rot 180:sc= 0.215 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0331 USER MOD Single : A 84 HIS : no HD1:sc= -0.88 X(o=-0.88,f=-1.1) USER MOD Single : A 85 LYS NZ :NH3+ 163:sc= -1.19 (180deg=-2.02) USER MOD Single : A 89 SER OG : rot 180:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 1.734 -20.421 -12.644 1.00 0.00 N ATOM 2 CA SER A 45 1.250 -19.047 -12.324 1.00 0.00 C ATOM 3 C SER A 45 -0.139 -19.111 -11.683 1.00 0.00 C ATOM 4 O SER A 45 -0.589 -20.162 -11.265 1.00 0.00 O ATOM 5 CB SER A 45 1.185 -18.327 -13.671 1.00 0.00 C ATOM 6 OG SER A 45 2.367 -18.605 -14.409 1.00 0.00 O ATOM 0 HA SER A 45 1.902 -18.534 -11.618 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.308 -18.655 -14.230 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.082 -17.253 -13.518 1.00 0.00 H new ATOM 0 HG SER A 45 2.657 -19.523 -14.228 1.00 0.00 H new ATOM 14 N ASP A 46 -0.817 -17.994 -11.604 1.00 0.00 N ATOM 15 CA ASP A 46 -2.180 -17.980 -10.989 1.00 0.00 C ATOM 16 C ASP A 46 -3.015 -16.836 -11.576 1.00 0.00 C ATOM 17 O ASP A 46 -3.598 -16.050 -10.854 1.00 0.00 O ATOM 18 CB ASP A 46 -1.944 -17.767 -9.489 1.00 0.00 C ATOM 19 CG ASP A 46 -1.182 -16.457 -9.256 1.00 0.00 C ATOM 20 OD1 ASP A 46 0.037 -16.491 -9.286 1.00 0.00 O ATOM 21 OD2 ASP A 46 -1.833 -15.445 -9.054 1.00 0.00 O ATOM 0 H ASP A 46 -0.485 -17.090 -11.939 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.728 -18.902 -11.183 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.898 -17.740 -8.963 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.378 -18.604 -9.080 1.00 0.00 H new ATOM 26 N GLY A 47 -3.073 -16.744 -12.881 1.00 0.00 N ATOM 27 CA GLY A 47 -3.867 -15.655 -13.525 1.00 0.00 C ATOM 28 C GLY A 47 -2.990 -14.908 -14.531 1.00 0.00 C ATOM 29 O GLY A 47 -1.778 -14.995 -14.493 1.00 0.00 O ATOM 0 H GLY A 47 -2.604 -17.377 -13.528 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.738 -16.075 -14.028 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.238 -14.965 -12.767 1.00 0.00 H new ATOM 33 N ASP A 48 -3.598 -14.173 -15.428 1.00 0.00 N ATOM 34 CA ASP A 48 -2.808 -13.414 -16.442 1.00 0.00 C ATOM 35 C ASP A 48 -2.865 -11.913 -16.143 1.00 0.00 C ATOM 36 O ASP A 48 -3.150 -11.109 -17.011 1.00 0.00 O ATOM 37 CB ASP A 48 -3.482 -13.721 -17.780 1.00 0.00 C ATOM 38 CG ASP A 48 -2.699 -13.053 -18.913 1.00 0.00 C ATOM 39 OD1 ASP A 48 -1.675 -13.594 -19.298 1.00 0.00 O ATOM 40 OD2 ASP A 48 -3.136 -12.012 -19.375 1.00 0.00 O ATOM 0 H ASP A 48 -4.610 -14.066 -15.501 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.755 -13.697 -16.442 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.524 -14.799 -17.939 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.510 -13.360 -17.772 1.00 0.00 H new ATOM 45 N GLN A 49 -2.596 -11.534 -14.919 1.00 0.00 N ATOM 46 CA GLN A 49 -2.631 -10.087 -14.553 1.00 0.00 C ATOM 47 C GLN A 49 -1.265 -9.444 -14.811 1.00 0.00 C ATOM 48 O GLN A 49 -1.161 -8.443 -15.497 1.00 0.00 O ATOM 49 CB GLN A 49 -2.960 -10.065 -13.059 1.00 0.00 C ATOM 50 CG GLN A 49 -4.365 -10.627 -12.836 1.00 0.00 C ATOM 51 CD GLN A 49 -4.285 -12.141 -12.638 1.00 0.00 C ATOM 52 OE1 GLN A 49 -4.762 -12.900 -13.458 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.695 -12.618 -11.575 1.00 0.00 N ATOM 0 H GLN A 49 -2.353 -12.166 -14.156 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.361 -9.529 -15.140 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.229 -10.655 -12.506 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.900 -9.046 -12.678 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.821 -10.159 -11.963 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.001 -10.395 -13.690 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.294 -11.982 -10.886 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.635 -13.626 -11.434 1.00 0.00 H new ATOM 62 N CYS A 50 -0.221 -10.015 -14.269 1.00 0.00 N ATOM 63 CA CYS A 50 1.145 -9.447 -14.477 1.00 0.00 C ATOM 64 C CYS A 50 1.991 -10.404 -15.322 1.00 0.00 C ATOM 65 O CYS A 50 3.102 -10.745 -14.964 1.00 0.00 O ATOM 66 CB CYS A 50 1.733 -9.308 -13.073 1.00 0.00 C ATOM 67 SG CYS A 50 3.320 -8.443 -13.165 1.00 0.00 S ATOM 0 H CYS A 50 -0.255 -10.853 -13.689 1.00 0.00 H new ATOM 0 HA CYS A 50 1.121 -8.494 -15.005 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.044 -8.758 -12.432 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.869 -10.292 -12.625 1.00 0.00 H new ATOM 72 N ALA A 51 1.466 -10.842 -16.439 1.00 0.00 N ATOM 73 CA ALA A 51 2.228 -11.782 -17.315 1.00 0.00 C ATOM 74 C ALA A 51 3.068 -11.005 -18.333 1.00 0.00 C ATOM 75 O ALA A 51 4.262 -11.211 -18.449 1.00 0.00 O ATOM 76 CB ALA A 51 1.160 -12.612 -18.025 1.00 0.00 C ATOM 0 H ALA A 51 0.540 -10.588 -16.782 1.00 0.00 H new ATOM 0 HA ALA A 51 2.920 -12.403 -16.746 1.00 0.00 H new ATOM 0 HB1 ALA A 51 1.640 -13.330 -18.690 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.563 -13.145 -17.286 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.514 -11.954 -18.606 1.00 0.00 H new ATOM 82 N SER A 52 2.452 -10.118 -19.073 1.00 0.00 N ATOM 83 CA SER A 52 3.208 -9.328 -20.091 1.00 0.00 C ATOM 84 C SER A 52 3.623 -7.967 -19.519 1.00 0.00 C ATOM 85 O SER A 52 3.817 -7.018 -20.252 1.00 0.00 O ATOM 86 CB SER A 52 2.233 -9.145 -21.252 1.00 0.00 C ATOM 87 OG SER A 52 2.188 -10.339 -22.020 1.00 0.00 O ATOM 0 H SER A 52 1.456 -9.907 -19.016 1.00 0.00 H new ATOM 0 HA SER A 52 4.125 -9.830 -20.400 1.00 0.00 H new ATOM 0 HB2 SER A 52 1.240 -8.905 -20.873 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.546 -8.309 -21.877 1.00 0.00 H new ATOM 0 HG SER A 52 1.562 -10.225 -22.765 1.00 0.00 H new ATOM 93 N SER A 53 3.760 -7.871 -18.216 1.00 0.00 N ATOM 94 CA SER A 53 4.167 -6.578 -17.566 1.00 0.00 C ATOM 95 C SER A 53 3.367 -5.384 -18.127 1.00 0.00 C ATOM 96 O SER A 53 3.881 -4.616 -18.916 1.00 0.00 O ATOM 97 CB SER A 53 5.662 -6.429 -17.867 1.00 0.00 C ATOM 98 OG SER A 53 5.847 -6.077 -19.231 1.00 0.00 O ATOM 0 H SER A 53 3.606 -8.642 -17.566 1.00 0.00 H new ATOM 0 HA SER A 53 3.966 -6.590 -16.495 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.097 -5.665 -17.223 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.181 -7.363 -17.650 1.00 0.00 H new ATOM 0 HG SER A 53 4.991 -5.791 -19.614 1.00 0.00 H new ATOM 104 N PRO A 54 2.127 -5.259 -17.701 1.00 0.00 N ATOM 105 CA PRO A 54 1.277 -4.141 -18.184 1.00 0.00 C ATOM 106 C PRO A 54 1.732 -2.812 -17.568 1.00 0.00 C ATOM 107 O PRO A 54 1.496 -1.753 -18.119 1.00 0.00 O ATOM 108 CB PRO A 54 -0.121 -4.514 -17.699 1.00 0.00 C ATOM 109 CG PRO A 54 0.102 -5.407 -16.520 1.00 0.00 C ATOM 110 CD PRO A 54 1.406 -6.124 -16.751 1.00 0.00 C ATOM 0 HA PRO A 54 1.326 -4.006 -19.264 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.691 -3.628 -17.420 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.686 -5.024 -18.479 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.139 -4.827 -15.598 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.716 -6.119 -16.415 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.963 -6.248 -15.822 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.246 -7.121 -17.162 1.00 0.00 H new ATOM 118 N CYS A 55 2.379 -2.860 -16.429 1.00 0.00 N ATOM 119 CA CYS A 55 2.848 -1.599 -15.772 1.00 0.00 C ATOM 120 C CYS A 55 3.815 -0.851 -16.697 1.00 0.00 C ATOM 121 O CYS A 55 4.767 -1.418 -17.199 1.00 0.00 O ATOM 122 CB CYS A 55 3.573 -2.046 -14.496 1.00 0.00 C ATOM 123 SG CYS A 55 2.433 -2.968 -13.428 1.00 0.00 S ATOM 0 H CYS A 55 2.603 -3.718 -15.925 1.00 0.00 H new ATOM 0 HA CYS A 55 2.021 -0.923 -15.552 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.429 -2.670 -14.753 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.961 -1.177 -13.964 1.00 0.00 H new ATOM 128 N GLN A 56 3.574 0.416 -16.926 1.00 0.00 N ATOM 129 CA GLN A 56 4.472 1.205 -17.822 1.00 0.00 C ATOM 130 C GLN A 56 5.187 2.310 -17.034 1.00 0.00 C ATOM 131 O GLN A 56 5.236 2.289 -15.820 1.00 0.00 O ATOM 132 CB GLN A 56 3.543 1.815 -18.872 1.00 0.00 C ATOM 133 CG GLN A 56 4.251 1.849 -20.228 1.00 0.00 C ATOM 134 CD GLN A 56 3.869 0.607 -21.037 1.00 0.00 C ATOM 135 OE1 GLN A 56 4.707 -0.220 -21.335 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.628 0.439 -21.405 1.00 0.00 N ATOM 0 H GLN A 56 2.792 0.938 -16.530 1.00 0.00 H new ATOM 0 HA GLN A 56 5.250 0.586 -18.269 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.626 1.230 -18.944 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.255 2.824 -18.575 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.972 2.751 -20.773 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.331 1.885 -20.085 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.924 1.133 -21.155 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.363 -0.386 -21.942 1.00 0.00 H new ATOM 145 N ASN A 57 5.740 3.278 -17.727 1.00 0.00 N ATOM 146 CA ASN A 57 6.459 4.405 -17.044 1.00 0.00 C ATOM 147 C ASN A 57 7.522 3.876 -16.074 1.00 0.00 C ATOM 148 O ASN A 57 7.798 4.482 -15.055 1.00 0.00 O ATOM 149 CB ASN A 57 5.377 5.179 -16.287 1.00 0.00 C ATOM 150 CG ASN A 57 4.625 6.090 -17.260 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.157 6.478 -18.282 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.402 6.451 -16.986 1.00 0.00 N ATOM 0 H ASN A 57 5.724 3.337 -18.745 1.00 0.00 H new ATOM 0 HA ASN A 57 6.985 5.035 -17.762 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.683 4.485 -15.812 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.828 5.772 -15.492 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.893 7.058 -17.629 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.954 6.126 -16.129 1.00 0.00 H new ATOM 159 N GLY A 58 8.121 2.755 -16.386 1.00 0.00 N ATOM 160 CA GLY A 58 9.171 2.185 -15.490 1.00 0.00 C ATOM 161 C GLY A 58 8.562 1.853 -14.127 1.00 0.00 C ATOM 162 O GLY A 58 9.164 2.088 -13.096 1.00 0.00 O ATOM 0 H GLY A 58 7.927 2.209 -17.225 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.596 1.287 -15.938 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.987 2.898 -15.371 1.00 0.00 H new ATOM 166 N GLY A 59 7.373 1.308 -14.117 1.00 0.00 N ATOM 167 CA GLY A 59 6.715 0.959 -12.823 1.00 0.00 C ATOM 168 C GLY A 59 6.938 -0.522 -12.516 1.00 0.00 C ATOM 169 O GLY A 59 7.189 -1.318 -13.401 1.00 0.00 O ATOM 0 H GLY A 59 6.828 1.089 -14.951 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.122 1.572 -12.019 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.648 1.173 -12.877 1.00 0.00 H new ATOM 173 N SER A 60 6.844 -0.895 -11.264 1.00 0.00 N ATOM 174 CA SER A 60 7.046 -2.326 -10.886 1.00 0.00 C ATOM 175 C SER A 60 5.707 -3.069 -10.910 1.00 0.00 C ATOM 176 O SER A 60 4.714 -2.588 -10.396 1.00 0.00 O ATOM 177 CB SER A 60 7.612 -2.285 -9.467 1.00 0.00 C ATOM 178 OG SER A 60 8.582 -3.313 -9.320 1.00 0.00 O ATOM 0 H SER A 60 6.636 -0.268 -10.487 1.00 0.00 H new ATOM 0 HA SER A 60 7.712 -2.847 -11.574 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.063 -1.312 -9.271 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.811 -2.418 -8.739 1.00 0.00 H new ATOM 0 HG SER A 60 8.949 -3.289 -8.412 1.00 0.00 H new ATOM 184 N CYS A 61 5.674 -4.234 -11.505 1.00 0.00 N ATOM 185 CA CYS A 61 4.402 -5.013 -11.570 1.00 0.00 C ATOM 186 C CYS A 61 4.397 -6.113 -10.505 1.00 0.00 C ATOM 187 O CYS A 61 5.248 -6.982 -10.493 1.00 0.00 O ATOM 188 CB CYS A 61 4.382 -5.621 -12.973 1.00 0.00 C ATOM 189 SG CYS A 61 2.815 -6.489 -13.234 1.00 0.00 S ATOM 0 H CYS A 61 6.476 -4.680 -11.950 1.00 0.00 H new ATOM 0 HA CYS A 61 3.527 -4.391 -11.383 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.505 -4.838 -13.722 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.217 -6.312 -13.093 1.00 0.00 H new ATOM 194 N LYS A 62 3.438 -6.079 -9.615 1.00 0.00 N ATOM 195 CA LYS A 62 3.363 -7.120 -8.546 1.00 0.00 C ATOM 196 C LYS A 62 2.019 -7.850 -8.616 1.00 0.00 C ATOM 197 O LYS A 62 0.978 -7.238 -8.767 1.00 0.00 O ATOM 198 CB LYS A 62 3.487 -6.347 -7.232 1.00 0.00 C ATOM 199 CG LYS A 62 4.944 -6.361 -6.765 1.00 0.00 C ATOM 200 CD LYS A 62 5.197 -7.612 -5.920 1.00 0.00 C ATOM 201 CE LYS A 62 6.241 -7.300 -4.846 1.00 0.00 C ATOM 202 NZ LYS A 62 5.860 -8.148 -3.683 1.00 0.00 N ATOM 0 H LYS A 62 2.702 -5.373 -9.583 1.00 0.00 H new ATOM 0 HA LYS A 62 4.141 -7.876 -8.648 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.148 -5.320 -7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.847 -6.795 -6.472 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.613 -6.349 -7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.159 -5.466 -6.182 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.269 -7.943 -5.455 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.544 -8.428 -6.554 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.247 -7.535 -5.193 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.233 -6.242 -4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.530 -7.990 -2.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.900 -7.897 -3.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.883 -9.150 -3.962 1.00 0.00 H new ATOM 216 N ASP A 63 2.037 -9.155 -8.508 1.00 0.00 N ATOM 217 CA ASP A 63 0.762 -9.933 -8.568 1.00 0.00 C ATOM 218 C ASP A 63 0.017 -9.836 -7.232 1.00 0.00 C ATOM 219 O ASP A 63 0.501 -10.284 -6.209 1.00 0.00 O ATOM 220 CB ASP A 63 1.182 -11.381 -8.856 1.00 0.00 C ATOM 221 CG ASP A 63 2.108 -11.892 -7.747 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.306 -11.700 -7.867 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.601 -12.464 -6.796 1.00 0.00 O ATOM 0 H ASP A 63 2.880 -9.715 -8.381 1.00 0.00 H new ATOM 0 HA ASP A 63 0.085 -9.553 -9.333 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.299 -12.017 -8.925 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.690 -11.436 -9.819 1.00 0.00 H new ATOM 228 N GLN A 64 -1.156 -9.254 -7.238 1.00 0.00 N ATOM 229 CA GLN A 64 -1.939 -9.123 -5.973 1.00 0.00 C ATOM 230 C GLN A 64 -3.078 -10.146 -5.946 1.00 0.00 C ATOM 231 O GLN A 64 -4.206 -9.819 -5.641 1.00 0.00 O ATOM 232 CB GLN A 64 -2.495 -7.698 -5.996 1.00 0.00 C ATOM 233 CG GLN A 64 -1.407 -6.719 -5.551 1.00 0.00 C ATOM 234 CD GLN A 64 -1.257 -6.778 -4.031 1.00 0.00 C ATOM 235 OE1 GLN A 64 -2.208 -6.564 -3.306 1.00 0.00 O ATOM 236 NE2 GLN A 64 -0.094 -7.063 -3.512 1.00 0.00 N ATOM 0 H GLN A 64 -1.605 -8.864 -8.066 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.329 -9.307 -5.089 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.838 -7.446 -7.000 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.359 -7.623 -5.336 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.460 -6.969 -6.030 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.665 -5.707 -5.862 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.705 -7.243 -4.120 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.016 -7.106 -2.499 1.00 0.00 H new ATOM 245 N LEU A 65 -2.781 -11.385 -6.261 1.00 0.00 N ATOM 246 CA LEU A 65 -3.827 -12.461 -6.263 1.00 0.00 C ATOM 247 C LEU A 65 -4.982 -12.101 -7.213 1.00 0.00 C ATOM 248 O LEU A 65 -5.004 -12.526 -8.353 1.00 0.00 O ATOM 249 CB LEU A 65 -4.318 -12.577 -4.806 1.00 0.00 C ATOM 250 CG LEU A 65 -3.758 -13.850 -4.149 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.212 -15.086 -4.932 1.00 0.00 C ATOM 252 CD2 LEU A 65 -2.224 -13.791 -4.123 1.00 0.00 C ATOM 0 H LEU A 65 -1.847 -11.701 -6.520 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.424 -13.409 -6.619 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.005 -11.700 -4.239 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -5.408 -12.598 -4.784 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.133 -13.916 -3.128 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.811 -15.983 -4.460 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.301 -15.134 -4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.847 -15.021 -5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -1.833 -14.695 -3.657 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.845 -13.716 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.903 -12.920 -3.552 1.00 0.00 H new ATOM 264 N GLN A 66 -5.943 -11.327 -6.760 1.00 0.00 N ATOM 265 CA GLN A 66 -7.091 -10.951 -7.645 1.00 0.00 C ATOM 266 C GLN A 66 -6.587 -10.209 -8.886 1.00 0.00 C ATOM 267 O GLN A 66 -6.709 -10.689 -9.997 1.00 0.00 O ATOM 268 CB GLN A 66 -7.973 -10.034 -6.794 1.00 0.00 C ATOM 269 CG GLN A 66 -9.231 -9.661 -7.581 1.00 0.00 C ATOM 270 CD GLN A 66 -10.017 -8.596 -6.814 1.00 0.00 C ATOM 271 OE1 GLN A 66 -9.494 -7.544 -6.505 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.260 -8.826 -6.491 1.00 0.00 N ATOM 0 H GLN A 66 -5.980 -10.941 -5.817 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.637 -11.826 -7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.247 -10.535 -5.866 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.422 -9.134 -6.520 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -8.958 -9.286 -8.567 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.851 -10.544 -7.736 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.699 -9.709 -6.750 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.792 -8.123 -5.979 1.00 0.00 H new ATOM 281 N SER A 67 -6.024 -9.041 -8.703 1.00 0.00 N ATOM 282 CA SER A 67 -5.511 -8.260 -9.867 1.00 0.00 C ATOM 283 C SER A 67 -4.024 -7.946 -9.680 1.00 0.00 C ATOM 284 O SER A 67 -3.348 -8.563 -8.877 1.00 0.00 O ATOM 285 CB SER A 67 -6.332 -6.972 -9.873 1.00 0.00 C ATOM 286 OG SER A 67 -6.031 -6.228 -11.047 1.00 0.00 O ATOM 0 H SER A 67 -5.898 -8.595 -7.795 1.00 0.00 H new ATOM 0 HA SER A 67 -5.605 -8.808 -10.804 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.396 -7.205 -9.839 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.107 -6.380 -8.986 1.00 0.00 H new ATOM 0 HG SER A 67 -6.558 -5.402 -11.054 1.00 0.00 H new ATOM 292 N TYR A 68 -3.513 -6.993 -10.416 1.00 0.00 N ATOM 293 CA TYR A 68 -2.068 -6.631 -10.288 1.00 0.00 C ATOM 294 C TYR A 68 -1.921 -5.224 -9.703 1.00 0.00 C ATOM 295 O TYR A 68 -2.892 -4.516 -9.513 1.00 0.00 O ATOM 296 CB TYR A 68 -1.503 -6.685 -11.715 1.00 0.00 C ATOM 297 CG TYR A 68 -2.273 -5.743 -12.617 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.015 -4.367 -12.575 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.240 -6.247 -13.494 1.00 0.00 C ATOM 300 CE1 TYR A 68 -2.726 -3.496 -13.409 1.00 0.00 C ATOM 301 CE2 TYR A 68 -3.950 -5.376 -14.329 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.693 -4.000 -14.286 1.00 0.00 C ATOM 303 OH TYR A 68 -4.394 -3.142 -15.109 1.00 0.00 O ATOM 0 H TYR A 68 -4.035 -6.448 -11.102 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.537 -7.309 -9.620 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.448 -6.412 -11.707 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.566 -7.703 -12.101 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.268 -3.978 -11.899 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.439 -7.308 -13.527 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.528 -2.435 -13.376 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.696 -5.765 -15.006 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.764 -2.600 -15.629 1.00 0.00 H new ATOM 313 N ILE A 69 -0.710 -4.818 -9.421 1.00 0.00 N ATOM 314 CA ILE A 69 -0.482 -3.457 -8.852 1.00 0.00 C ATOM 315 C ILE A 69 0.808 -2.861 -9.427 1.00 0.00 C ATOM 316 O ILE A 69 1.887 -3.384 -9.222 1.00 0.00 O ATOM 317 CB ILE A 69 -0.372 -3.669 -7.336 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.161 -2.320 -6.645 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.805 -4.599 -7.017 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.826 -2.343 -5.268 1.00 0.00 C ATOM 0 H ILE A 69 0.134 -5.373 -9.561 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.284 -2.760 -9.096 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.293 -4.126 -6.973 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.905 -2.114 -6.543 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.583 -1.519 -7.251 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.874 -4.742 -5.939 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.649 -5.563 -7.502 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.730 -4.154 -7.383 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.676 -1.382 -4.775 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.894 -2.529 -5.383 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.383 -3.134 -4.663 1.00 0.00 H new ATOM 332 N CYS A 70 0.698 -1.777 -10.153 1.00 0.00 N ATOM 333 CA CYS A 70 1.911 -1.146 -10.752 1.00 0.00 C ATOM 334 C CYS A 70 2.498 -0.100 -9.802 1.00 0.00 C ATOM 335 O CYS A 70 1.789 0.723 -9.255 1.00 0.00 O ATOM 336 CB CYS A 70 1.422 -0.477 -12.037 1.00 0.00 C ATOM 337 SG CYS A 70 0.847 -1.738 -13.202 1.00 0.00 S ATOM 0 H CYS A 70 -0.181 -1.302 -10.356 1.00 0.00 H new ATOM 0 HA CYS A 70 2.696 -1.878 -10.942 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.614 0.219 -11.811 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.228 0.105 -12.485 1.00 0.00 H new ATOM 342 N PHE A 71 3.794 -0.122 -9.617 1.00 0.00 N ATOM 343 CA PHE A 71 4.447 0.874 -8.717 1.00 0.00 C ATOM 344 C PHE A 71 5.139 1.945 -9.562 1.00 0.00 C ATOM 345 O PHE A 71 6.311 1.841 -9.871 1.00 0.00 O ATOM 346 CB PHE A 71 5.471 0.073 -7.914 1.00 0.00 C ATOM 347 CG PHE A 71 4.766 -0.697 -6.823 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.415 -0.055 -5.629 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.463 -2.051 -7.004 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.761 -0.769 -4.617 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.810 -2.765 -5.994 1.00 0.00 C ATOM 352 CZ PHE A 71 3.458 -2.123 -4.799 1.00 0.00 C ATOM 0 H PHE A 71 4.429 -0.790 -10.053 1.00 0.00 H new ATOM 0 HA PHE A 71 3.737 1.383 -8.065 1.00 0.00 H new ATOM 0 HB2 PHE A 71 6.007 -0.613 -8.570 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.213 0.743 -7.479 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.648 0.990 -5.489 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.734 -2.546 -7.925 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.490 -0.274 -3.696 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.577 -3.810 -6.135 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.953 -2.673 -4.019 1.00 0.00 H new ATOM 362 N CYS A 72 4.415 2.965 -9.946 1.00 0.00 N ATOM 363 CA CYS A 72 5.017 4.044 -10.786 1.00 0.00 C ATOM 364 C CYS A 72 5.318 5.282 -9.940 1.00 0.00 C ATOM 365 O CYS A 72 5.089 5.302 -8.745 1.00 0.00 O ATOM 366 CB CYS A 72 3.952 4.367 -11.837 1.00 0.00 C ATOM 367 SG CYS A 72 3.647 2.908 -12.862 1.00 0.00 S ATOM 0 H CYS A 72 3.431 3.097 -9.714 1.00 0.00 H new ATOM 0 HA CYS A 72 5.960 3.732 -11.234 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.029 4.680 -11.349 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.282 5.199 -12.460 1.00 0.00 H new ATOM 372 N LEU A 73 5.830 6.313 -10.558 1.00 0.00 N ATOM 373 CA LEU A 73 6.152 7.565 -9.809 1.00 0.00 C ATOM 374 C LEU A 73 4.873 8.370 -9.558 1.00 0.00 C ATOM 375 O LEU A 73 3.867 8.138 -10.202 1.00 0.00 O ATOM 376 CB LEU A 73 7.095 8.351 -10.725 1.00 0.00 C ATOM 377 CG LEU A 73 8.365 7.537 -10.964 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.114 8.088 -12.182 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.262 7.617 -9.726 1.00 0.00 C ATOM 0 H LEU A 73 6.041 6.343 -11.556 1.00 0.00 H new ATOM 0 HA LEU A 73 6.603 7.357 -8.839 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.603 8.565 -11.674 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.345 9.310 -10.272 1.00 0.00 H new ATOM 0 HG LEU A 73 8.097 6.497 -11.151 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.019 7.504 -12.348 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.474 8.024 -13.062 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.382 9.129 -12.004 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.169 7.036 -9.896 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.527 8.657 -9.536 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.729 7.215 -8.864 1.00 0.00 H new ATOM 391 N PRO A 74 4.946 9.311 -8.642 1.00 0.00 N ATOM 392 CA PRO A 74 3.761 10.150 -8.345 1.00 0.00 C ATOM 393 C PRO A 74 3.462 11.100 -9.515 1.00 0.00 C ATOM 394 O PRO A 74 2.440 11.760 -9.532 1.00 0.00 O ATOM 395 CB PRO A 74 4.169 10.924 -7.093 1.00 0.00 C ATOM 396 CG PRO A 74 5.663 10.949 -7.123 1.00 0.00 C ATOM 397 CD PRO A 74 6.105 9.685 -7.811 1.00 0.00 C ATOM 0 HA PRO A 74 2.852 9.567 -8.197 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.757 11.933 -7.101 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.801 10.437 -6.190 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.024 11.827 -7.658 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.069 11.002 -6.113 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.995 9.851 -8.418 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.350 8.903 -7.092 1.00 0.00 H new ATOM 405 N ALA A 75 4.338 11.173 -10.498 1.00 0.00 N ATOM 406 CA ALA A 75 4.084 12.075 -11.659 1.00 0.00 C ATOM 407 C ALA A 75 3.384 11.320 -12.800 1.00 0.00 C ATOM 408 O ALA A 75 3.180 11.865 -13.869 1.00 0.00 O ATOM 409 CB ALA A 75 5.471 12.545 -12.102 1.00 0.00 C ATOM 0 H ALA A 75 5.211 10.647 -10.540 1.00 0.00 H new ATOM 0 HA ALA A 75 3.430 12.905 -11.392 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.372 13.216 -12.956 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.956 13.072 -11.280 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.074 11.682 -12.386 1.00 0.00 H new ATOM 415 N PHE A 76 3.012 10.075 -12.589 1.00 0.00 N ATOM 416 CA PHE A 76 2.327 9.304 -13.671 1.00 0.00 C ATOM 417 C PHE A 76 0.881 8.997 -13.271 1.00 0.00 C ATOM 418 O PHE A 76 0.504 9.140 -12.122 1.00 0.00 O ATOM 419 CB PHE A 76 3.130 8.009 -13.809 1.00 0.00 C ATOM 420 CG PHE A 76 4.389 8.266 -14.606 1.00 0.00 C ATOM 421 CD1 PHE A 76 4.316 8.898 -15.855 1.00 0.00 C ATOM 422 CD2 PHE A 76 5.629 7.868 -14.096 1.00 0.00 C ATOM 423 CE1 PHE A 76 5.485 9.130 -16.591 1.00 0.00 C ATOM 424 CE2 PHE A 76 6.797 8.100 -14.831 1.00 0.00 C ATOM 425 CZ PHE A 76 6.725 8.731 -16.078 1.00 0.00 C ATOM 0 H PHE A 76 3.154 9.565 -11.717 1.00 0.00 H new ATOM 0 HA PHE A 76 2.286 9.860 -14.608 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.386 7.623 -12.822 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.526 7.247 -14.302 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.359 9.206 -16.250 1.00 0.00 H new ATOM 0 HD2 PHE A 76 5.685 7.381 -13.134 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.430 9.616 -17.554 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.754 7.792 -14.436 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.627 8.910 -16.645 1.00 0.00 H new ATOM 435 N GLU A 77 0.072 8.577 -14.211 1.00 0.00 N ATOM 436 CA GLU A 77 -1.352 8.258 -13.894 1.00 0.00 C ATOM 437 C GLU A 77 -1.870 7.160 -14.828 1.00 0.00 C ATOM 438 O GLU A 77 -1.224 6.798 -15.795 1.00 0.00 O ATOM 439 CB GLU A 77 -2.114 9.566 -14.127 1.00 0.00 C ATOM 440 CG GLU A 77 -3.135 9.773 -13.004 1.00 0.00 C ATOM 441 CD GLU A 77 -4.496 9.228 -13.443 1.00 0.00 C ATOM 442 OE1 GLU A 77 -4.934 9.584 -14.524 1.00 0.00 O ATOM 443 OE2 GLU A 77 -5.076 8.462 -12.690 1.00 0.00 O ATOM 0 H GLU A 77 0.338 8.441 -15.186 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.475 7.891 -12.875 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.417 10.404 -14.158 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.620 9.537 -15.092 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.803 9.265 -12.098 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.217 10.833 -12.763 1.00 0.00 H new ATOM 450 N GLY A 78 -3.034 6.631 -14.543 1.00 0.00 N ATOM 451 CA GLY A 78 -3.608 5.555 -15.405 1.00 0.00 C ATOM 452 C GLY A 78 -3.484 4.208 -14.691 1.00 0.00 C ATOM 453 O GLY A 78 -2.621 4.018 -13.854 1.00 0.00 O ATOM 0 H GLY A 78 -3.613 6.900 -13.747 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.655 5.768 -15.622 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.084 5.522 -16.360 1.00 0.00 H new ATOM 457 N ARG A 79 -4.340 3.270 -15.017 1.00 0.00 N ATOM 458 CA ARG A 79 -4.275 1.927 -14.359 1.00 0.00 C ATOM 459 C ARG A 79 -2.920 1.272 -14.636 1.00 0.00 C ATOM 460 O ARG A 79 -2.276 0.755 -13.742 1.00 0.00 O ATOM 461 CB ARG A 79 -5.403 1.110 -14.993 1.00 0.00 C ATOM 462 CG ARG A 79 -5.476 -0.265 -14.326 1.00 0.00 C ATOM 463 CD ARG A 79 -6.919 -0.779 -14.367 1.00 0.00 C ATOM 464 NE ARG A 79 -7.047 -1.488 -15.680 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.220 -1.885 -16.130 1.00 0.00 C ATOM 466 NH1 ARG A 79 -9.340 -1.494 -15.566 1.00 0.00 N ATOM 467 NH2 ARG A 79 -8.271 -2.675 -17.167 1.00 0.00 N ATOM 0 H ARG A 79 -5.081 3.376 -15.710 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.385 1.995 -13.277 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.353 1.632 -14.879 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.228 0.998 -16.063 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.815 -0.965 -14.838 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.132 -0.199 -13.294 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.121 -1.453 -13.534 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.632 0.042 -14.292 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.211 -1.667 -16.236 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.314 -0.869 -14.761 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.235 -1.816 -15.934 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.409 -2.978 -17.620 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.173 -2.989 -17.525 1.00 0.00 H new ATOM 481 N ASN A 80 -2.482 1.300 -15.868 1.00 0.00 N ATOM 482 CA ASN A 80 -1.164 0.691 -16.217 1.00 0.00 C ATOM 483 C ASN A 80 -0.120 1.794 -16.418 1.00 0.00 C ATOM 484 O ASN A 80 0.827 1.636 -17.164 1.00 0.00 O ATOM 485 CB ASN A 80 -1.408 -0.064 -17.525 1.00 0.00 C ATOM 486 CG ASN A 80 -2.072 -1.408 -17.222 1.00 0.00 C ATOM 487 OD1 ASN A 80 -1.754 -2.047 -16.239 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.988 -1.867 -18.030 1.00 0.00 N ATOM 0 H ASN A 80 -2.983 1.720 -16.651 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.789 0.031 -15.434 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.043 0.527 -18.185 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.465 -0.222 -18.048 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.437 -2.762 -17.836 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.255 -1.331 -18.855 1.00 0.00 H new ATOM 495 N CYS A 81 -0.295 2.915 -15.756 1.00 0.00 N ATOM 496 CA CYS A 81 0.673 4.051 -15.893 1.00 0.00 C ATOM 497 C CYS A 81 0.850 4.437 -17.366 1.00 0.00 C ATOM 498 O CYS A 81 1.954 4.490 -17.874 1.00 0.00 O ATOM 499 CB CYS A 81 1.993 3.545 -15.304 1.00 0.00 C ATOM 500 SG CYS A 81 1.767 3.167 -13.550 1.00 0.00 S ATOM 0 H CYS A 81 -1.074 3.092 -15.122 1.00 0.00 H new ATOM 0 HA CYS A 81 0.319 4.943 -15.376 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.324 2.655 -15.839 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.771 4.299 -15.427 1.00 0.00 H new ATOM 505 N GLU A 82 -0.232 4.711 -18.047 1.00 0.00 N ATOM 506 CA GLU A 82 -0.140 5.101 -19.486 1.00 0.00 C ATOM 507 C GLU A 82 -0.603 6.551 -19.681 1.00 0.00 C ATOM 508 O GLU A 82 -0.993 6.943 -20.764 1.00 0.00 O ATOM 509 CB GLU A 82 -1.068 4.130 -20.227 1.00 0.00 C ATOM 510 CG GLU A 82 -2.496 4.248 -19.680 1.00 0.00 C ATOM 511 CD GLU A 82 -3.466 3.542 -20.629 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.382 2.329 -20.735 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.275 4.224 -21.234 1.00 0.00 O ATOM 0 H GLU A 82 -1.178 4.681 -17.668 1.00 0.00 H new ATOM 0 HA GLU A 82 0.883 5.047 -19.859 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.060 4.349 -21.295 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.708 3.108 -20.109 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.554 3.803 -18.687 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.771 5.297 -19.576 1.00 0.00 H new ATOM 520 N THR A 83 -0.561 7.349 -18.639 1.00 0.00 N ATOM 521 CA THR A 83 -0.997 8.771 -18.762 1.00 0.00 C ATOM 522 C THR A 83 -0.068 9.679 -17.952 1.00 0.00 C ATOM 523 O THR A 83 -0.217 9.821 -16.753 1.00 0.00 O ATOM 524 CB THR A 83 -2.414 8.802 -18.187 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.228 7.875 -18.891 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.995 10.209 -18.332 1.00 0.00 C ATOM 0 H THR A 83 -0.243 7.073 -17.710 1.00 0.00 H new ATOM 0 HA THR A 83 -0.968 9.125 -19.792 1.00 0.00 H new ATOM 0 HB THR A 83 -2.385 8.532 -17.131 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.136 7.892 -18.523 1.00 0.00 H new ATOM 0 HG21 THR A 83 -4.005 10.230 -17.922 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.369 10.919 -17.791 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.026 10.483 -19.387 1.00 0.00 H new ATOM 534 N HIS A 84 0.888 10.294 -18.601 1.00 0.00 N ATOM 535 CA HIS A 84 1.833 11.198 -17.875 1.00 0.00 C ATOM 536 C HIS A 84 1.107 12.471 -17.431 1.00 0.00 C ATOM 537 O HIS A 84 0.418 13.104 -18.208 1.00 0.00 O ATOM 538 CB HIS A 84 2.930 11.532 -18.888 1.00 0.00 C ATOM 539 CG HIS A 84 4.185 11.926 -18.158 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.448 11.682 -18.674 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.388 12.545 -16.950 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.345 12.149 -17.788 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.753 12.686 -16.718 1.00 0.00 N ATOM 0 H HIS A 84 1.056 10.209 -19.604 1.00 0.00 H new ATOM 0 HA HIS A 84 2.240 10.732 -16.978 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.124 10.671 -19.527 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.604 12.344 -19.538 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.607 12.873 -16.281 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.415 12.096 -17.925 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.204 13.108 -15.906 1.00 0.00 H new ATOM 551 N LYS A 85 1.259 12.847 -16.186 1.00 0.00 N ATOM 552 CA LYS A 85 0.580 14.079 -15.682 1.00 0.00 C ATOM 553 C LYS A 85 1.539 15.273 -15.727 1.00 0.00 C ATOM 554 O LYS A 85 1.417 16.206 -14.958 1.00 0.00 O ATOM 555 CB LYS A 85 0.197 13.755 -14.237 1.00 0.00 C ATOM 556 CG LYS A 85 -1.077 12.908 -14.224 1.00 0.00 C ATOM 557 CD LYS A 85 -2.290 13.806 -14.472 1.00 0.00 C ATOM 558 CE LYS A 85 -3.492 13.271 -13.691 1.00 0.00 C ATOM 559 NZ LYS A 85 -4.098 12.239 -14.578 1.00 0.00 N ATOM 0 H LYS A 85 1.825 12.353 -15.496 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.287 14.347 -16.286 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.009 13.218 -13.746 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.040 14.676 -13.676 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -1.020 12.135 -14.991 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -1.178 12.399 -13.265 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.068 14.828 -14.163 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.520 13.838 -15.537 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.184 12.841 -12.738 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -4.203 14.066 -13.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -4.733 11.632 -14.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.639 12.705 -15.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.345 11.658 -14.999 1.00 0.00 H new ATOM 573 N ASP A 86 2.495 15.250 -16.629 1.00 0.00 N ATOM 574 CA ASP A 86 3.475 16.381 -16.741 1.00 0.00 C ATOM 575 C ASP A 86 4.117 16.685 -15.382 1.00 0.00 C ATOM 576 O ASP A 86 4.537 17.796 -15.120 1.00 0.00 O ATOM 577 CB ASP A 86 2.656 17.581 -17.227 1.00 0.00 C ATOM 578 CG ASP A 86 3.594 18.752 -17.526 1.00 0.00 C ATOM 579 OD1 ASP A 86 4.261 18.705 -18.547 1.00 0.00 O ATOM 580 OD2 ASP A 86 3.629 19.675 -16.729 1.00 0.00 O ATOM 0 H ASP A 86 2.639 14.492 -17.296 1.00 0.00 H new ATOM 0 HA ASP A 86 4.290 16.139 -17.423 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.095 17.313 -18.122 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.928 17.869 -16.469 1.00 0.00 H new ATOM 585 N ASP A 87 4.193 15.703 -14.519 1.00 0.00 N ATOM 586 CA ASP A 87 4.805 15.925 -13.176 1.00 0.00 C ATOM 587 C ASP A 87 6.191 15.276 -13.111 1.00 0.00 C ATOM 588 O ASP A 87 6.623 14.626 -14.045 1.00 0.00 O ATOM 589 CB ASP A 87 3.851 15.250 -12.189 1.00 0.00 C ATOM 590 CG ASP A 87 2.814 16.266 -11.705 1.00 0.00 C ATOM 591 OD1 ASP A 87 3.207 17.215 -11.047 1.00 0.00 O ATOM 592 OD2 ASP A 87 1.646 16.077 -12.001 1.00 0.00 O ATOM 0 H ASP A 87 3.856 14.755 -14.688 1.00 0.00 H new ATOM 0 HA ASP A 87 4.940 16.984 -12.954 1.00 0.00 H new ATOM 0 HB2 ASP A 87 3.353 14.406 -12.667 1.00 0.00 H new ATOM 0 HB3 ASP A 87 4.409 14.852 -11.341 1.00 0.00 H new ATOM 597 N GLY A 88 6.885 15.449 -12.015 1.00 0.00 N ATOM 598 CA GLY A 88 8.245 14.847 -11.881 1.00 0.00 C ATOM 599 C GLY A 88 8.847 15.239 -10.531 1.00 0.00 C ATOM 600 O GLY A 88 9.954 15.735 -10.458 1.00 0.00 O ATOM 0 H GLY A 88 6.567 15.982 -11.206 1.00 0.00 H new ATOM 0 HA2 GLY A 88 8.183 13.762 -11.962 1.00 0.00 H new ATOM 0 HA3 GLY A 88 8.888 15.191 -12.691 1.00 0.00 H new ATOM 604 N SER A 89 8.123 15.019 -9.463 1.00 0.00 N ATOM 605 CA SER A 89 8.644 15.376 -8.110 1.00 0.00 C ATOM 606 C SER A 89 9.527 14.248 -7.569 1.00 0.00 C ATOM 607 O SER A 89 9.978 13.394 -8.307 1.00 0.00 O ATOM 608 CB SER A 89 7.401 15.548 -7.239 1.00 0.00 C ATOM 609 OG SER A 89 7.744 16.286 -6.073 1.00 0.00 O ATOM 0 H SER A 89 7.190 14.606 -9.471 1.00 0.00 H new ATOM 0 HA SER A 89 9.256 16.278 -8.128 1.00 0.00 H new ATOM 0 HB2 SER A 89 6.621 16.067 -7.796 1.00 0.00 H new ATOM 0 HB3 SER A 89 6.999 14.573 -6.962 1.00 0.00 H new ATOM 0 HG SER A 89 6.948 16.400 -5.512 1.00 0.00 H new ATOM 615 N ALA A 90 9.778 14.241 -6.281 1.00 0.00 N ATOM 616 CA ALA A 90 10.633 13.171 -5.667 1.00 0.00 C ATOM 617 C ALA A 90 11.977 13.062 -6.401 1.00 0.00 C ATOM 618 O ALA A 90 12.644 12.055 -6.227 1.00 0.00 O ATOM 619 CB ALA A 90 9.834 11.873 -5.816 1.00 0.00 C ATOM 620 OXT ALA A 90 12.313 13.987 -7.122 1.00 0.00 O ATOM 0 H ALA A 90 9.425 14.936 -5.623 1.00 0.00 H new ATOM 0 HA ALA A 90 10.862 13.389 -4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 90 10.400 11.046 -5.388 1.00 0.00 H new ATOM 0 HB2 ALA A 90 8.882 11.970 -5.294 1.00 0.00 H new ATOM 0 HB3 ALA A 90 9.650 11.678 -6.873 1.00 0.00 H new TER 626 ALA A 90