USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 456 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 49 LYS NZ :NH3+ -139:sc= -0.0425 (180deg=-0.572) USER MOD Set 1.2: A 68 HIS :FLIP no HE2:sc= -3.77! C(o=-4.7!,f=-3.8!) USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.0599 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.76 K(o=-1.8,f=-5.7!) USER MOD Single : A 18 THR OG1 : rot -125:sc= -2.39! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -24! C(o=-25!,f=-24!) USER MOD Single : A 35 GLN : amide:sc= -1.56! C(o=-1.6!,f=-7!) USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= -0.0295 (180deg=-0.247) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= 1.07 F(o=-0.35,f=1.1) USER MOD Single : A 58 THR OG1 : rot 170:sc= -1.77! USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot -154:sc= -3.71! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.043 -3.564 -4.000 1.00 0.00 N ATOM 2 CA GLY A 1 12.220 -2.574 -3.250 1.00 0.00 C ATOM 3 C GLY A 1 13.097 -1.858 -2.220 1.00 0.00 C ATOM 4 O GLY A 1 14.293 -1.736 -2.389 1.00 0.00 O ATOM 0 H1 GLY A 1 12.872 -3.456 -5.020 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.050 -3.401 -3.799 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.782 -4.527 -3.705 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.785 -1.850 -3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.392 -3.077 -2.751 1.00 0.00 H new ATOM 10 N LYS A 2 12.511 -1.385 -1.155 1.00 0.00 N ATOM 11 CA LYS A 2 13.315 -0.679 -0.118 1.00 0.00 C ATOM 12 C LYS A 2 12.393 -0.178 0.994 1.00 0.00 C ATOM 13 O LYS A 2 11.235 -0.542 1.065 1.00 0.00 O ATOM 14 CB LYS A 2 14.041 0.508 -0.756 1.00 0.00 C ATOM 15 CG LYS A 2 13.017 1.473 -1.354 1.00 0.00 C ATOM 16 CD LYS A 2 13.447 2.915 -1.074 1.00 0.00 C ATOM 17 CE LYS A 2 13.897 3.576 -2.379 1.00 0.00 C ATOM 18 NZ LYS A 2 13.269 4.924 -2.495 1.00 0.00 N ATOM 0 H LYS A 2 11.513 -1.456 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 2 14.047 -1.368 0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.647 1.021 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 2 14.722 0.157 -1.532 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.933 1.310 -2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.032 1.286 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.620 3.474 -0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 2 14.260 2.929 -0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 2 14.983 3.666 -2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 2 13.614 2.956 -3.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.574 5.374 -3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.234 4.826 -2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.561 5.513 -1.689 1.00 0.00 H new ATOM 32 N GLU A 3 12.897 0.653 1.864 1.00 0.00 N ATOM 33 CA GLU A 3 12.053 1.178 2.975 1.00 0.00 C ATOM 34 C GLU A 3 11.352 2.460 2.528 1.00 0.00 C ATOM 35 O GLU A 3 11.617 3.528 3.038 1.00 0.00 O ATOM 36 CB GLU A 3 12.934 1.474 4.187 1.00 0.00 C ATOM 37 CG GLU A 3 12.447 0.658 5.386 1.00 0.00 C ATOM 38 CD GLU A 3 13.044 -0.749 5.324 1.00 0.00 C ATOM 39 OE1 GLU A 3 14.203 -0.896 5.679 1.00 0.00 O ATOM 40 OE2 GLU A 3 12.333 -1.655 4.922 1.00 0.00 O ATOM 0 H GLU A 3 13.859 0.992 1.854 1.00 0.00 H new ATOM 0 HA GLU A 3 11.304 0.433 3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.972 1.227 3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.902 2.538 4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.739 1.148 6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.358 0.603 5.383 1.00 0.00 H new ATOM 47 N CYS A 4 10.455 2.351 1.585 1.00 0.00 N ATOM 48 CA CYS A 4 9.706 3.547 1.100 1.00 0.00 C ATOM 49 C CYS A 4 8.753 3.123 -0.012 1.00 0.00 C ATOM 50 O CYS A 4 8.900 3.498 -1.158 1.00 0.00 O ATOM 51 CB CYS A 4 10.668 4.620 0.608 1.00 0.00 C ATOM 52 SG CYS A 4 9.821 6.221 0.573 1.00 0.00 S ATOM 0 H CYS A 4 10.207 1.475 1.125 1.00 0.00 H new ATOM 0 HA CYS A 4 9.131 3.971 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.538 4.671 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.033 4.368 -0.388 1.00 0.00 H new ATOM 57 N ASP A 5 7.774 2.331 0.343 1.00 0.00 N ATOM 58 CA ASP A 5 6.772 1.841 -0.647 1.00 0.00 C ATOM 59 C ASP A 5 6.484 2.917 -1.694 1.00 0.00 C ATOM 60 O ASP A 5 6.174 2.616 -2.830 1.00 0.00 O ATOM 61 CB ASP A 5 5.477 1.488 0.089 1.00 0.00 C ATOM 62 CG ASP A 5 4.625 0.572 -0.792 1.00 0.00 C ATOM 63 OD1 ASP A 5 4.087 1.059 -1.773 1.00 0.00 O ATOM 64 OD2 ASP A 5 4.525 -0.601 -0.471 1.00 0.00 O ATOM 0 H ASP A 5 7.625 1.998 1.296 1.00 0.00 H new ATOM 0 HA ASP A 5 7.170 0.961 -1.152 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.706 0.993 1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.924 2.396 0.331 1.00 0.00 H new ATOM 69 N CYS A 6 6.576 4.167 -1.331 1.00 0.00 N ATOM 70 CA CYS A 6 6.297 5.241 -2.328 1.00 0.00 C ATOM 71 C CYS A 6 7.548 6.100 -2.530 1.00 0.00 C ATOM 72 O CYS A 6 8.513 5.987 -1.803 1.00 0.00 O ATOM 73 CB CYS A 6 5.146 6.115 -1.824 1.00 0.00 C ATOM 74 SG CYS A 6 5.721 7.163 -0.460 1.00 0.00 S ATOM 0 H CYS A 6 6.830 4.490 -0.397 1.00 0.00 H new ATOM 0 HA CYS A 6 6.020 4.788 -3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.766 6.735 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.320 5.487 -1.489 1.00 0.00 H new ATOM 79 N SER A 7 7.537 6.962 -3.510 1.00 0.00 N ATOM 80 CA SER A 7 8.721 7.830 -3.753 1.00 0.00 C ATOM 81 C SER A 7 8.340 9.289 -3.486 1.00 0.00 C ATOM 82 O SER A 7 9.182 10.163 -3.442 1.00 0.00 O ATOM 83 CB SER A 7 9.175 7.678 -5.205 1.00 0.00 C ATOM 84 OG SER A 7 8.056 7.836 -6.067 1.00 0.00 O ATOM 0 H SER A 7 6.758 7.102 -4.153 1.00 0.00 H new ATOM 0 HA SER A 7 9.533 7.537 -3.088 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.937 8.422 -5.439 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.629 6.698 -5.355 1.00 0.00 H new ATOM 0 HG SER A 7 8.345 7.741 -6.999 1.00 0.00 H new ATOM 90 N SER A 8 7.073 9.557 -3.307 1.00 0.00 N ATOM 91 CA SER A 8 6.633 10.956 -3.044 1.00 0.00 C ATOM 92 C SER A 8 6.001 11.037 -1.648 1.00 0.00 C ATOM 93 O SER A 8 5.195 10.200 -1.290 1.00 0.00 O ATOM 94 CB SER A 8 5.602 11.366 -4.096 1.00 0.00 C ATOM 95 OG SER A 8 5.326 10.253 -4.939 1.00 0.00 O ATOM 0 H SER A 8 6.324 8.865 -3.332 1.00 0.00 H new ATOM 0 HA SER A 8 7.491 11.626 -3.093 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.687 11.707 -3.612 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.980 12.200 -4.687 1.00 0.00 H new ATOM 0 HG SER A 8 4.664 10.510 -5.614 1.00 0.00 H new ATOM 101 N PRO A 9 6.385 12.041 -0.897 1.00 0.00 N ATOM 102 CA PRO A 9 5.871 12.252 0.469 1.00 0.00 C ATOM 103 C PRO A 9 4.476 12.884 0.427 1.00 0.00 C ATOM 104 O PRO A 9 3.895 13.198 1.447 1.00 0.00 O ATOM 105 CB PRO A 9 6.885 13.217 1.089 1.00 0.00 C ATOM 106 CG PRO A 9 7.580 13.938 -0.090 1.00 0.00 C ATOM 107 CD PRO A 9 7.366 13.056 -1.335 1.00 0.00 C ATOM 0 HA PRO A 9 5.768 11.326 1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.389 13.933 1.744 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.612 12.679 1.697 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.156 14.931 -0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.643 14.073 0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.988 13.638 -2.175 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.298 12.594 -1.661 1.00 0.00 H new ATOM 115 N GLU A 10 3.935 13.074 -0.744 1.00 0.00 N ATOM 116 CA GLU A 10 2.581 13.688 -0.848 1.00 0.00 C ATOM 117 C GLU A 10 1.573 12.631 -1.299 1.00 0.00 C ATOM 118 O GLU A 10 0.378 12.851 -1.282 1.00 0.00 O ATOM 119 CB GLU A 10 2.616 14.825 -1.870 1.00 0.00 C ATOM 120 CG GLU A 10 2.725 16.165 -1.139 1.00 0.00 C ATOM 121 CD GLU A 10 1.343 16.818 -1.063 1.00 0.00 C ATOM 122 OE1 GLU A 10 0.973 17.485 -2.014 1.00 0.00 O ATOM 123 OE2 GLU A 10 0.680 16.638 -0.054 1.00 0.00 O ATOM 0 H GLU A 10 4.371 12.831 -1.633 1.00 0.00 H new ATOM 0 HA GLU A 10 2.285 14.080 0.125 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.463 14.696 -2.544 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.715 14.805 -2.483 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.123 16.013 -0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.421 16.821 -1.662 1.00 0.00 H new ATOM 130 N ASN A 11 2.045 11.487 -1.711 1.00 0.00 N ATOM 131 CA ASN A 11 1.117 10.419 -2.170 1.00 0.00 C ATOM 132 C ASN A 11 0.278 9.921 -0.985 1.00 0.00 C ATOM 133 O ASN A 11 0.814 9.620 0.062 1.00 0.00 O ATOM 134 CB ASN A 11 1.931 9.255 -2.740 1.00 0.00 C ATOM 135 CG ASN A 11 1.230 8.701 -3.980 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.408 9.367 -4.577 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.520 7.498 -4.393 1.00 0.00 N ATOM 0 H ASN A 11 3.036 11.247 -1.749 1.00 0.00 H new ATOM 0 HA ASN A 11 0.455 10.818 -2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.935 9.591 -2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.039 8.472 -1.990 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.056 7.116 -5.218 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.210 6.939 -3.891 1.00 0.00 H new ATOM 144 N PRO A 12 -1.016 9.839 -1.187 1.00 0.00 N ATOM 145 CA PRO A 12 -1.950 9.368 -0.149 1.00 0.00 C ATOM 146 C PRO A 12 -1.909 7.840 -0.056 1.00 0.00 C ATOM 147 O PRO A 12 -2.639 7.231 0.701 1.00 0.00 O ATOM 148 CB PRO A 12 -3.314 9.847 -0.649 1.00 0.00 C ATOM 149 CG PRO A 12 -3.172 10.050 -2.176 1.00 0.00 C ATOM 150 CD PRO A 12 -1.666 10.206 -2.462 1.00 0.00 C ATOM 0 HA PRO A 12 -1.713 9.743 0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.089 9.114 -0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.603 10.777 -0.159 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.583 9.200 -2.720 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.722 10.933 -2.502 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.345 9.554 -3.275 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.420 11.226 -2.755 1.00 0.00 H new ATOM 158 N CYS A 13 -1.058 7.218 -0.826 1.00 0.00 N ATOM 159 CA CYS A 13 -0.961 5.733 -0.796 1.00 0.00 C ATOM 160 C CYS A 13 0.284 5.318 -0.014 1.00 0.00 C ATOM 161 O CYS A 13 0.738 4.198 -0.110 1.00 0.00 O ATOM 162 CB CYS A 13 -0.855 5.211 -2.233 1.00 0.00 C ATOM 163 SG CYS A 13 -2.308 5.718 -3.193 1.00 0.00 S ATOM 0 H CYS A 13 -0.423 7.679 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.846 5.317 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.051 5.595 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.775 4.124 -2.228 1.00 0.00 H new ATOM 168 N CYS A 14 0.854 6.204 0.752 1.00 0.00 N ATOM 169 CA CYS A 14 2.076 5.824 1.510 1.00 0.00 C ATOM 170 C CYS A 14 2.358 6.859 2.605 1.00 0.00 C ATOM 171 O CYS A 14 2.165 8.044 2.424 1.00 0.00 O ATOM 172 CB CYS A 14 3.245 5.723 0.508 1.00 0.00 C ATOM 173 SG CYS A 14 4.786 6.425 1.170 1.00 0.00 S ATOM 0 H CYS A 14 0.532 7.163 0.885 1.00 0.00 H new ATOM 0 HA CYS A 14 1.943 4.862 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.408 4.677 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.978 6.243 -0.412 1.00 0.00 H new ATOM 178 N ASP A 15 2.827 6.407 3.735 1.00 0.00 N ATOM 179 CA ASP A 15 3.144 7.337 4.847 1.00 0.00 C ATOM 180 C ASP A 15 4.504 7.987 4.579 1.00 0.00 C ATOM 181 O ASP A 15 5.413 7.355 4.078 1.00 0.00 O ATOM 182 CB ASP A 15 3.203 6.546 6.144 1.00 0.00 C ATOM 183 CG ASP A 15 2.955 7.476 7.332 1.00 0.00 C ATOM 184 OD1 ASP A 15 2.814 8.666 7.110 1.00 0.00 O ATOM 185 OD2 ASP A 15 2.911 6.980 8.447 1.00 0.00 O ATOM 0 H ASP A 15 3.005 5.423 3.934 1.00 0.00 H new ATOM 0 HA ASP A 15 2.380 8.111 4.923 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.456 5.752 6.130 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.177 6.066 6.244 1.00 0.00 H new ATOM 190 N ALA A 16 4.652 9.245 4.895 1.00 0.00 N ATOM 191 CA ALA A 16 5.949 9.927 4.644 1.00 0.00 C ATOM 192 C ALA A 16 6.872 9.771 5.856 1.00 0.00 C ATOM 193 O ALA A 16 8.075 9.684 5.722 1.00 0.00 O ATOM 194 CB ALA A 16 5.701 11.414 4.381 1.00 0.00 C ATOM 0 H ALA A 16 3.929 9.828 5.316 1.00 0.00 H new ATOM 0 HA ALA A 16 6.425 9.474 3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.652 11.914 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.057 11.527 3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.218 11.861 5.249 1.00 0.00 H new ATOM 200 N ALA A 17 6.320 9.748 7.037 1.00 0.00 N ATOM 201 CA ALA A 17 7.172 9.610 8.253 1.00 0.00 C ATOM 202 C ALA A 17 7.746 8.194 8.337 1.00 0.00 C ATOM 203 O ALA A 17 8.597 7.910 9.156 1.00 0.00 O ATOM 204 CB ALA A 17 6.326 9.884 9.498 1.00 0.00 C ATOM 0 H ALA A 17 5.318 9.819 7.214 1.00 0.00 H new ATOM 0 HA ALA A 17 7.992 10.326 8.195 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.946 9.784 10.389 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.923 10.895 9.449 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.505 9.168 9.545 1.00 0.00 H new ATOM 210 N THR A 18 7.285 7.297 7.510 1.00 0.00 N ATOM 211 CA THR A 18 7.809 5.901 7.567 1.00 0.00 C ATOM 212 C THR A 18 8.153 5.404 6.163 1.00 0.00 C ATOM 213 O THR A 18 8.619 4.294 5.990 1.00 0.00 O ATOM 214 CB THR A 18 6.741 4.983 8.163 1.00 0.00 C ATOM 215 OG1 THR A 18 5.530 5.150 7.446 1.00 0.00 O ATOM 216 CG2 THR A 18 6.518 5.335 9.632 1.00 0.00 C ATOM 0 H THR A 18 6.572 7.467 6.801 1.00 0.00 H new ATOM 0 HA THR A 18 8.707 5.890 8.185 1.00 0.00 H new ATOM 0 HB THR A 18 7.071 3.947 8.090 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.809 5.378 8.070 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.756 4.678 10.052 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.450 5.208 10.182 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.188 6.371 9.712 1.00 0.00 H new ATOM 224 N CYS A 19 7.918 6.195 5.157 1.00 0.00 N ATOM 225 CA CYS A 19 8.226 5.732 3.778 1.00 0.00 C ATOM 226 C CYS A 19 7.669 4.319 3.598 1.00 0.00 C ATOM 227 O CYS A 19 8.382 3.339 3.689 1.00 0.00 O ATOM 228 CB CYS A 19 9.734 5.723 3.553 1.00 0.00 C ATOM 229 SG CYS A 19 10.186 7.029 2.386 1.00 0.00 S ATOM 0 H CYS A 19 7.529 7.135 5.228 1.00 0.00 H new ATOM 0 HA CYS A 19 7.770 6.408 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.253 5.873 4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.048 4.753 3.167 1.00 0.00 H new ATOM 234 N LYS A 20 6.400 4.215 3.342 1.00 0.00 N ATOM 235 CA LYS A 20 5.772 2.880 3.140 1.00 0.00 C ATOM 236 C LYS A 20 4.315 3.092 2.742 1.00 0.00 C ATOM 237 O LYS A 20 3.899 4.198 2.470 1.00 0.00 O ATOM 238 CB LYS A 20 5.847 2.056 4.427 1.00 0.00 C ATOM 239 CG LYS A 20 7.139 1.233 4.432 1.00 0.00 C ATOM 240 CD LYS A 20 6.826 -0.203 4.861 1.00 0.00 C ATOM 241 CE LYS A 20 6.655 -1.078 3.619 1.00 0.00 C ATOM 242 NZ LYS A 20 7.505 -2.296 3.746 1.00 0.00 N ATOM 0 H LYS A 20 5.761 5.006 3.263 1.00 0.00 H new ATOM 0 HA LYS A 20 6.302 2.337 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.819 2.715 5.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.983 1.396 4.500 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.590 1.238 3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.864 1.678 5.114 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.631 -0.591 5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.917 -0.225 5.463 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.609 -1.362 3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.934 -0.519 2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.388 -2.891 2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.502 -2.015 3.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.218 -2.833 4.589 1.00 0.00 H new ATOM 256 N LEU A 21 3.531 2.058 2.693 1.00 0.00 N ATOM 257 CA LEU A 21 2.109 2.249 2.301 1.00 0.00 C ATOM 258 C LEU A 21 1.311 2.761 3.478 1.00 0.00 C ATOM 259 O LEU A 21 1.619 2.494 4.622 1.00 0.00 O ATOM 260 CB LEU A 21 1.477 0.923 1.899 1.00 0.00 C ATOM 261 CG LEU A 21 1.502 0.758 0.378 1.00 0.00 C ATOM 262 CD1 LEU A 21 1.185 -0.692 0.015 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.461 1.677 -0.256 1.00 0.00 C ATOM 0 H LEU A 21 3.806 1.099 2.904 1.00 0.00 H new ATOM 0 HA LEU A 21 2.095 2.954 1.470 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.015 0.100 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.449 0.879 2.259 1.00 0.00 H new ATOM 0 HG LEU A 21 2.492 1.019 0.005 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.203 -0.808 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.929 -1.350 0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.196 -0.953 0.391 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.481 1.557 -1.339 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.529 1.419 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.687 2.713 -0.001 1.00 0.00 H new ATOM 275 N ARG A 22 0.247 3.444 3.203 1.00 0.00 N ATOM 276 CA ARG A 22 -0.613 3.908 4.304 1.00 0.00 C ATOM 277 C ARG A 22 -1.538 2.739 4.658 1.00 0.00 C ATOM 278 O ARG A 22 -2.108 2.137 3.777 1.00 0.00 O ATOM 279 CB ARG A 22 -1.446 5.108 3.846 1.00 0.00 C ATOM 280 CG ARG A 22 -0.801 6.400 4.349 1.00 0.00 C ATOM 281 CD ARG A 22 -1.829 7.530 4.303 1.00 0.00 C ATOM 282 NE ARG A 22 -2.984 7.181 5.177 1.00 0.00 N ATOM 283 CZ ARG A 22 -4.096 7.859 5.094 1.00 0.00 C ATOM 284 NH1 ARG A 22 -4.741 7.919 3.961 1.00 0.00 N ATOM 285 NH2 ARG A 22 -4.560 8.478 6.144 1.00 0.00 N ATOM 0 H ARG A 22 -0.062 3.699 2.265 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.019 4.218 5.164 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.514 5.123 2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.464 5.025 4.228 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.437 6.265 5.368 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.062 6.653 3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.375 8.464 4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.168 7.688 3.279 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.905 6.411 5.841 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.376 7.436 3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.610 8.449 3.896 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.054 8.432 7.028 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.429 9.008 6.081 1.00 0.00 H new ATOM 299 N PRO A 23 -1.658 2.456 5.928 1.00 0.00 N ATOM 300 CA PRO A 23 -2.515 1.360 6.427 1.00 0.00 C ATOM 301 C PRO A 23 -3.984 1.638 6.096 1.00 0.00 C ATOM 302 O PRO A 23 -4.759 2.074 6.923 1.00 0.00 O ATOM 303 CB PRO A 23 -2.245 1.352 7.939 1.00 0.00 C ATOM 304 CG PRO A 23 -1.673 2.749 8.270 1.00 0.00 C ATOM 305 CD PRO A 23 -0.973 3.213 6.981 1.00 0.00 C ATOM 0 HA PRO A 23 -2.300 0.393 5.973 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.160 1.161 8.499 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -1.538 0.566 8.206 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.465 3.440 8.559 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.972 2.700 9.103 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.075 4.288 6.834 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.095 2.994 7.003 1.00 0.00 H new ATOM 313 N GLY A 24 -4.353 1.380 4.871 1.00 0.00 N ATOM 314 CA GLY A 24 -5.749 1.607 4.415 1.00 0.00 C ATOM 315 C GLY A 24 -5.809 1.266 2.924 1.00 0.00 C ATOM 316 O GLY A 24 -6.790 0.756 2.422 1.00 0.00 O ATOM 0 H GLY A 24 -3.729 1.013 4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.442 0.983 4.979 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.043 2.643 4.583 1.00 0.00 H new ATOM 320 N ALA A 25 -4.743 1.552 2.220 1.00 0.00 N ATOM 321 CA ALA A 25 -4.684 1.264 0.765 1.00 0.00 C ATOM 322 C ALA A 25 -4.045 -0.105 0.544 1.00 0.00 C ATOM 323 O ALA A 25 -3.948 -0.907 1.451 1.00 0.00 O ATOM 324 CB ALA A 25 -3.832 2.330 0.078 1.00 0.00 C ATOM 0 H ALA A 25 -3.900 1.980 2.604 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.692 1.269 0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.784 2.124 -0.991 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.278 3.312 0.239 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.825 2.316 0.495 1.00 0.00 H new ATOM 330 N GLN A 26 -3.606 -0.386 -0.655 1.00 0.00 N ATOM 331 CA GLN A 26 -2.977 -1.712 -0.909 1.00 0.00 C ATOM 332 C GLN A 26 -1.699 -1.564 -1.747 1.00 0.00 C ATOM 333 O GLN A 26 -0.956 -2.510 -1.919 1.00 0.00 O ATOM 334 CB GLN A 26 -3.980 -2.620 -1.626 1.00 0.00 C ATOM 335 CG GLN A 26 -4.492 -1.946 -2.901 1.00 0.00 C ATOM 336 CD GLN A 26 -3.438 -1.993 -4.014 1.00 0.00 C ATOM 337 OE1 GLN A 26 -2.436 -2.827 -3.939 1.00 0.00 O flip ATOM 338 NE2 GLN A 26 -3.530 -1.253 -4.974 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.655 0.239 -1.460 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.700 -2.158 0.046 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.507 -3.570 -1.874 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.817 -2.843 -0.964 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.402 -2.442 -3.237 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.754 -0.910 -2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.309 -0.599 -5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.828 -1.287 -5.713 1.00 0.00 H new ATOM 347 N CYS A 27 -1.424 -0.397 -2.260 1.00 0.00 N ATOM 348 CA CYS A 27 -0.187 -0.218 -3.067 1.00 0.00 C ATOM 349 C CYS A 27 0.217 1.258 -3.034 1.00 0.00 C ATOM 350 O CYS A 27 -0.531 2.105 -2.591 1.00 0.00 O ATOM 351 CB CYS A 27 -0.436 -0.718 -4.510 1.00 0.00 C ATOM 352 SG CYS A 27 0.023 0.520 -5.761 1.00 0.00 S ATOM 0 H CYS A 27 -2.001 0.438 -2.155 1.00 0.00 H new ATOM 0 HA CYS A 27 0.633 -0.804 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.135 -1.631 -4.679 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.489 -0.975 -4.626 1.00 0.00 H new ATOM 357 N GLY A 28 1.393 1.570 -3.504 1.00 0.00 N ATOM 358 CA GLY A 28 1.845 2.987 -3.503 1.00 0.00 C ATOM 359 C GLY A 28 1.783 3.532 -4.927 1.00 0.00 C ATOM 360 O GLY A 28 1.550 4.705 -5.144 1.00 0.00 O ATOM 0 H GLY A 28 2.061 0.902 -3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.213 3.583 -2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.862 3.057 -3.118 1.00 0.00 H new ATOM 364 N GLU A 29 1.992 2.693 -5.901 1.00 0.00 N ATOM 365 CA GLU A 29 1.946 3.176 -7.305 1.00 0.00 C ATOM 366 C GLU A 29 2.095 1.994 -8.269 1.00 0.00 C ATOM 367 O GLU A 29 3.036 1.230 -8.193 1.00 0.00 O ATOM 368 CB GLU A 29 3.083 4.171 -7.519 1.00 0.00 C ATOM 369 CG GLU A 29 4.412 3.518 -7.132 1.00 0.00 C ATOM 370 CD GLU A 29 5.443 3.762 -8.236 1.00 0.00 C ATOM 371 OE1 GLU A 29 5.397 4.822 -8.838 1.00 0.00 O ATOM 372 OE2 GLU A 29 6.261 2.886 -8.459 1.00 0.00 O ATOM 0 H GLU A 29 2.192 1.699 -5.786 1.00 0.00 H new ATOM 0 HA GLU A 29 0.990 3.663 -7.498 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.111 4.488 -8.561 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.916 5.065 -6.918 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.770 3.930 -6.188 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.273 2.448 -6.980 1.00 0.00 H new ATOM 379 N GLY A 30 1.168 1.848 -9.176 1.00 0.00 N ATOM 380 CA GLY A 30 1.235 0.727 -10.157 1.00 0.00 C ATOM 381 C GLY A 30 0.156 0.939 -11.220 1.00 0.00 C ATOM 382 O GLY A 30 -0.768 1.706 -11.030 1.00 0.00 O ATOM 0 H GLY A 30 0.360 2.462 -9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.220 0.690 -10.621 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.085 -0.227 -9.651 1.00 0.00 H new ATOM 386 N LEU A 31 0.251 0.268 -12.337 1.00 0.00 N ATOM 387 CA LEU A 31 -0.786 0.447 -13.390 1.00 0.00 C ATOM 388 C LEU A 31 -2.132 0.012 -12.822 1.00 0.00 C ATOM 389 O LEU A 31 -3.160 0.606 -13.082 1.00 0.00 O ATOM 390 CB LEU A 31 -0.443 -0.409 -14.601 1.00 0.00 C ATOM 391 CG LEU A 31 0.271 0.448 -15.647 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.124 -0.449 -16.547 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.767 1.184 -16.496 1.00 0.00 C ATOM 0 H LEU A 31 0.996 -0.391 -12.563 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.828 1.492 -13.697 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.193 -1.242 -14.302 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.351 -0.838 -15.025 1.00 0.00 H new ATOM 0 HG LEU A 31 0.912 1.174 -15.146 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.633 0.162 -17.293 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.863 -0.974 -15.942 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.484 -1.175 -17.048 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.259 1.795 -17.242 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.408 0.458 -16.997 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.374 1.823 -15.855 1.00 0.00 H new ATOM 405 N CYS A 32 -2.119 -1.028 -12.040 1.00 0.00 N ATOM 406 CA CYS A 32 -3.374 -1.536 -11.429 1.00 0.00 C ATOM 407 C CYS A 32 -3.511 -0.984 -10.009 1.00 0.00 C ATOM 408 O CYS A 32 -3.934 -1.675 -9.104 1.00 0.00 O ATOM 409 CB CYS A 32 -3.306 -3.057 -11.365 1.00 0.00 C ATOM 410 SG CYS A 32 -4.970 -3.745 -11.491 1.00 0.00 S ATOM 0 H CYS A 32 -1.280 -1.554 -11.795 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.229 -1.220 -12.027 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.682 -3.437 -12.174 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.842 -3.371 -10.430 1.00 0.00 H new ATOM 415 N CYS A 33 -3.150 0.251 -9.801 1.00 0.00 N ATOM 416 CA CYS A 33 -3.257 0.826 -8.433 1.00 0.00 C ATOM 417 C CYS A 33 -4.234 2.001 -8.437 1.00 0.00 C ATOM 418 O CYS A 33 -3.857 3.136 -8.644 1.00 0.00 O ATOM 419 CB CYS A 33 -1.881 1.311 -7.974 1.00 0.00 C ATOM 420 SG CYS A 33 -0.892 -0.110 -7.447 1.00 0.00 S ATOM 0 H CYS A 33 -2.788 0.883 -10.515 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.622 0.058 -7.750 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.379 1.837 -8.786 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.988 2.019 -7.152 1.00 0.00 H new ATOM 425 N GLU A 34 -5.489 1.739 -8.193 1.00 0.00 N ATOM 426 CA GLU A 34 -6.481 2.844 -8.165 1.00 0.00 C ATOM 427 C GLU A 34 -6.070 3.838 -7.081 1.00 0.00 C ATOM 428 O GLU A 34 -4.984 3.757 -6.544 1.00 0.00 O ATOM 429 CB GLU A 34 -7.864 2.282 -7.852 1.00 0.00 C ATOM 430 CG GLU A 34 -8.915 3.028 -8.674 1.00 0.00 C ATOM 431 CD GLU A 34 -9.977 3.613 -7.741 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.635 2.839 -7.066 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.114 4.825 -7.719 1.00 0.00 O ATOM 0 H GLU A 34 -5.867 0.809 -8.013 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.514 3.343 -9.134 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.896 1.217 -8.082 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.078 2.385 -6.788 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.443 3.825 -9.249 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.379 2.350 -9.390 1.00 0.00 H new ATOM 440 N GLN A 35 -6.917 4.772 -6.748 1.00 0.00 N ATOM 441 CA GLN A 35 -6.546 5.757 -5.696 1.00 0.00 C ATOM 442 C GLN A 35 -6.234 5.010 -4.395 1.00 0.00 C ATOM 443 O GLN A 35 -7.097 4.792 -3.569 1.00 0.00 O ATOM 444 CB GLN A 35 -7.711 6.723 -5.467 1.00 0.00 C ATOM 445 CG GLN A 35 -7.169 8.127 -5.192 1.00 0.00 C ATOM 446 CD GLN A 35 -6.571 8.707 -6.476 1.00 0.00 C ATOM 447 OE1 GLN A 35 -6.056 7.981 -7.302 1.00 0.00 O ATOM 448 NE2 GLN A 35 -6.619 9.996 -6.680 1.00 0.00 N ATOM 0 H GLN A 35 -7.844 4.895 -7.156 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.669 6.321 -6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.361 6.738 -6.342 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.317 6.385 -4.626 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.969 8.772 -4.828 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.410 8.088 -4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.051 10.606 -5.987 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.224 10.392 -7.533 1.00 0.00 H new ATOM 457 N CYS A 36 -5.001 4.616 -4.209 1.00 0.00 N ATOM 458 CA CYS A 36 -4.629 3.885 -2.965 1.00 0.00 C ATOM 459 C CYS A 36 -5.500 2.630 -2.820 1.00 0.00 C ATOM 460 O CYS A 36 -6.064 2.376 -1.774 1.00 0.00 O ATOM 461 CB CYS A 36 -4.847 4.803 -1.758 1.00 0.00 C ATOM 462 SG CYS A 36 -3.705 6.214 -1.816 1.00 0.00 S ATOM 0 H CYS A 36 -4.236 4.770 -4.866 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.581 3.588 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.876 5.161 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.695 4.243 -0.836 1.00 0.00 H new ATOM 467 N LYS A 37 -5.611 1.839 -3.857 1.00 0.00 N ATOM 468 CA LYS A 37 -6.442 0.602 -3.767 1.00 0.00 C ATOM 469 C LYS A 37 -6.052 -0.366 -4.891 1.00 0.00 C ATOM 470 O LYS A 37 -5.325 -0.018 -5.801 1.00 0.00 O ATOM 471 CB LYS A 37 -7.921 0.970 -3.900 1.00 0.00 C ATOM 472 CG LYS A 37 -8.601 0.860 -2.534 1.00 0.00 C ATOM 473 CD LYS A 37 -9.734 -0.165 -2.609 1.00 0.00 C ATOM 474 CE LYS A 37 -10.806 0.181 -1.574 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.598 1.351 -2.050 1.00 0.00 N ATOM 0 H LYS A 37 -5.163 1.996 -4.760 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.271 0.122 -2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.021 1.984 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.408 0.307 -4.615 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.875 0.561 -1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.994 1.831 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.168 -0.171 -3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.345 -1.166 -2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.462 -0.675 -1.414 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.341 0.409 -0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.522 1.362 -1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.085 2.229 -1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.740 1.279 -3.078 1.00 0.00 H new ATOM 489 N PHE A 38 -6.530 -1.581 -4.830 1.00 0.00 N ATOM 490 CA PHE A 38 -6.190 -2.582 -5.885 1.00 0.00 C ATOM 491 C PHE A 38 -7.236 -2.537 -6.999 1.00 0.00 C ATOM 492 O PHE A 38 -8.406 -2.768 -6.766 1.00 0.00 O ATOM 493 CB PHE A 38 -6.207 -3.991 -5.285 1.00 0.00 C ATOM 494 CG PHE A 38 -4.798 -4.487 -5.061 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.809 -4.252 -6.022 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.487 -5.195 -3.894 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.507 -4.723 -5.814 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.186 -5.668 -3.688 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.196 -5.432 -4.647 1.00 0.00 C ATOM 0 H PHE A 38 -7.144 -1.925 -4.092 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.202 -2.346 -6.280 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.751 -3.984 -4.340 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.736 -4.671 -5.953 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.049 -3.708 -6.923 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.251 -5.376 -3.153 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.742 -4.539 -6.554 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.947 -6.215 -2.788 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.192 -5.796 -4.488 1.00 0.00 H new ATOM 509 N SER A 39 -6.832 -2.276 -8.210 1.00 0.00 N ATOM 510 CA SER A 39 -7.828 -2.264 -9.315 1.00 0.00 C ATOM 511 C SER A 39 -8.445 -3.660 -9.401 1.00 0.00 C ATOM 512 O SER A 39 -7.866 -4.627 -8.947 1.00 0.00 O ATOM 513 CB SER A 39 -7.147 -1.913 -10.634 1.00 0.00 C ATOM 514 OG SER A 39 -7.731 -0.730 -11.164 1.00 0.00 O ATOM 0 H SER A 39 -5.870 -2.073 -8.480 1.00 0.00 H new ATOM 0 HA SER A 39 -8.598 -1.517 -9.122 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.078 -1.766 -10.477 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.255 -2.734 -11.342 1.00 0.00 H new ATOM 0 HG SER A 39 -7.294 -0.501 -12.011 1.00 0.00 H new ATOM 520 N ARG A 40 -9.617 -3.783 -9.954 1.00 0.00 N ATOM 521 CA ARG A 40 -10.255 -5.120 -10.031 1.00 0.00 C ATOM 522 C ARG A 40 -9.690 -5.913 -11.210 1.00 0.00 C ATOM 523 O ARG A 40 -9.343 -5.363 -12.235 1.00 0.00 O ATOM 524 CB ARG A 40 -11.759 -4.956 -10.202 1.00 0.00 C ATOM 525 CG ARG A 40 -12.297 -4.023 -9.115 1.00 0.00 C ATOM 526 CD ARG A 40 -13.582 -3.353 -9.603 1.00 0.00 C ATOM 527 NE ARG A 40 -13.998 -2.313 -8.621 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.072 -1.605 -8.835 1.00 0.00 C ATOM 529 NH1 ARG A 40 -14.995 -0.488 -9.506 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.225 -2.013 -8.377 1.00 0.00 N ATOM 0 H ARG A 40 -10.158 -3.017 -10.355 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.046 -5.664 -9.109 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.981 -4.549 -11.188 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.251 -5.927 -10.139 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.493 -4.586 -8.203 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.551 -3.267 -8.869 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.421 -2.902 -10.582 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.371 -4.096 -9.720 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.442 -2.155 -7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -14.095 -0.169 -9.863 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -15.835 0.065 -9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.285 -2.885 -7.852 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.065 -1.459 -8.544 1.00 0.00 H new ATOM 544 N ALA A 41 -9.596 -7.207 -11.064 1.00 0.00 N ATOM 545 CA ALA A 41 -9.063 -8.056 -12.161 1.00 0.00 C ATOM 546 C ALA A 41 -9.819 -7.752 -13.450 1.00 0.00 C ATOM 547 O ALA A 41 -10.592 -6.817 -13.517 1.00 0.00 O ATOM 548 CB ALA A 41 -9.230 -9.533 -11.798 1.00 0.00 C ATOM 0 H ALA A 41 -9.869 -7.714 -10.222 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.004 -7.842 -12.304 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.838 -10.152 -12.605 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.684 -9.746 -10.879 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.287 -9.754 -11.651 1.00 0.00 H new ATOM 554 N GLY A 42 -9.588 -8.513 -14.487 1.00 0.00 N ATOM 555 CA GLY A 42 -10.279 -8.222 -15.770 1.00 0.00 C ATOM 556 C GLY A 42 -10.149 -6.724 -16.036 1.00 0.00 C ATOM 557 O GLY A 42 -10.946 -6.131 -16.734 1.00 0.00 O ATOM 0 H GLY A 42 -8.957 -9.314 -14.499 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.834 -8.795 -16.583 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.328 -8.511 -15.714 1.00 0.00 H new ATOM 561 N LYS A 43 -9.145 -6.107 -15.464 1.00 0.00 N ATOM 562 CA LYS A 43 -8.959 -4.644 -15.662 1.00 0.00 C ATOM 563 C LYS A 43 -7.909 -4.395 -16.749 1.00 0.00 C ATOM 564 O LYS A 43 -6.843 -4.975 -16.746 1.00 0.00 O ATOM 565 CB LYS A 43 -8.518 -4.006 -14.338 1.00 0.00 C ATOM 566 CG LYS A 43 -7.872 -2.641 -14.593 1.00 0.00 C ATOM 567 CD LYS A 43 -8.913 -1.681 -15.172 1.00 0.00 C ATOM 568 CE LYS A 43 -8.274 -0.309 -15.394 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.021 0.719 -14.618 1.00 0.00 N ATOM 0 H LYS A 43 -8.449 -6.556 -14.869 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.900 -4.195 -15.980 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.378 -3.891 -13.678 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.811 -4.661 -13.829 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.469 -2.239 -13.664 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.036 -2.747 -15.284 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.299 -2.071 -16.114 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.761 -1.594 -14.492 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.230 -0.328 -15.082 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.285 -0.058 -16.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.586 1.652 -14.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.011 0.743 -14.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.988 0.482 -13.606 1.00 0.00 H new ATOM 583 N ILE A 44 -8.198 -3.534 -17.682 1.00 0.00 N ATOM 584 CA ILE A 44 -7.213 -3.264 -18.764 1.00 0.00 C ATOM 585 C ILE A 44 -6.124 -2.319 -18.248 1.00 0.00 C ATOM 586 O ILE A 44 -6.285 -1.114 -18.226 1.00 0.00 O ATOM 587 CB ILE A 44 -7.926 -2.627 -19.953 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.917 -2.376 -21.074 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.549 -1.303 -19.522 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.149 -3.666 -21.361 1.00 0.00 C ATOM 0 H ILE A 44 -9.069 -3.007 -17.743 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.753 -4.202 -19.077 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.709 -3.296 -20.311 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.432 -2.038 -21.973 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -6.226 -1.584 -20.786 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.059 -0.847 -20.371 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.267 -1.482 -18.721 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.767 -0.632 -19.165 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.429 -3.490 -22.160 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.623 -3.984 -20.461 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.847 -4.445 -21.667 1.00 0.00 H new ATOM 602 N CYS A 45 -5.016 -2.869 -17.838 1.00 0.00 N ATOM 603 CA CYS A 45 -3.895 -2.031 -17.321 1.00 0.00 C ATOM 604 C CYS A 45 -3.114 -1.433 -18.489 1.00 0.00 C ATOM 605 O CYS A 45 -2.157 -0.710 -18.297 1.00 0.00 O ATOM 606 CB CYS A 45 -2.951 -2.899 -16.493 1.00 0.00 C ATOM 607 SG CYS A 45 -2.570 -4.413 -17.409 1.00 0.00 S ATOM 0 H CYS A 45 -4.836 -3.873 -17.838 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.305 -1.231 -16.705 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -2.034 -2.352 -16.274 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.411 -3.146 -15.536 1.00 0.00 H new ATOM 612 N ARG A 46 -3.499 -1.727 -19.702 1.00 0.00 N ATOM 613 CA ARG A 46 -2.747 -1.163 -20.858 1.00 0.00 C ATOM 614 C ARG A 46 -3.490 -1.426 -22.168 1.00 0.00 C ATOM 615 O ARG A 46 -4.656 -1.763 -22.184 1.00 0.00 O ATOM 616 CB ARG A 46 -1.366 -1.816 -20.924 1.00 0.00 C ATOM 617 CG ARG A 46 -0.288 -0.759 -20.673 1.00 0.00 C ATOM 618 CD ARG A 46 0.934 -1.416 -20.027 1.00 0.00 C ATOM 619 NE ARG A 46 2.176 -0.774 -20.546 1.00 0.00 N ATOM 620 CZ ARG A 46 3.304 -0.925 -19.908 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.449 -1.907 -19.061 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.289 -0.095 -20.119 1.00 0.00 N ATOM 0 H ARG A 46 -4.290 -2.325 -19.940 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.651 -0.086 -20.721 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.292 -2.610 -20.181 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.217 -2.278 -21.900 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.004 -0.284 -21.612 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.677 0.025 -20.024 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.885 -1.314 -18.943 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.945 -2.484 -20.246 1.00 0.00 H new ATOM 0 HE ARG A 46 2.144 -0.217 -21.400 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.680 -2.557 -18.897 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.331 -2.025 -18.563 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.177 0.671 -20.783 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.171 -0.213 -19.620 1.00 0.00 H new ATOM 636 N ILE A 47 -2.808 -1.271 -23.270 1.00 0.00 N ATOM 637 CA ILE A 47 -3.445 -1.507 -24.595 1.00 0.00 C ATOM 638 C ILE A 47 -2.361 -1.921 -25.592 1.00 0.00 C ATOM 639 O ILE A 47 -1.275 -1.375 -25.606 1.00 0.00 O ATOM 640 CB ILE A 47 -4.123 -0.223 -25.073 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.853 -0.492 -26.391 1.00 0.00 C ATOM 642 CG2 ILE A 47 -3.067 0.862 -25.288 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.937 -1.549 -26.170 1.00 0.00 C ATOM 0 H ILE A 47 -1.829 -0.989 -23.308 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.194 -2.294 -24.514 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.839 0.111 -24.322 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.300 0.429 -26.766 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.146 -0.834 -27.147 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.550 1.778 -25.629 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.546 1.054 -24.350 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.351 0.529 -26.039 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.456 -1.740 -27.109 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.478 -2.472 -25.815 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.650 -1.189 -25.428 1.00 0.00 H new ATOM 655 N ALA A 48 -2.638 -2.893 -26.416 1.00 0.00 N ATOM 656 CA ALA A 48 -1.619 -3.354 -27.394 1.00 0.00 C ATOM 657 C ALA A 48 -1.651 -2.486 -28.653 1.00 0.00 C ATOM 658 O ALA A 48 -2.684 -1.984 -29.048 1.00 0.00 O ATOM 659 CB ALA A 48 -1.902 -4.805 -27.760 1.00 0.00 C ATOM 0 H ALA A 48 -3.529 -3.388 -26.453 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.629 -3.271 -26.945 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.158 -5.151 -28.478 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.855 -5.422 -26.863 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.896 -4.882 -28.202 1.00 0.00 H new ATOM 665 N LYS A 49 -0.518 -2.307 -29.289 1.00 0.00 N ATOM 666 CA LYS A 49 -0.482 -1.473 -30.524 1.00 0.00 C ATOM 667 C LYS A 49 0.262 -2.210 -31.646 1.00 0.00 C ATOM 668 O LYS A 49 0.318 -1.760 -32.772 1.00 0.00 O ATOM 669 CB LYS A 49 0.209 -0.153 -30.233 1.00 0.00 C ATOM 670 CG LYS A 49 1.701 -0.386 -29.971 1.00 0.00 C ATOM 671 CD LYS A 49 2.490 0.864 -30.365 1.00 0.00 C ATOM 672 CE LYS A 49 3.582 0.485 -31.367 1.00 0.00 C ATOM 673 NZ LYS A 49 4.495 -0.519 -30.752 1.00 0.00 N ATOM 0 H LYS A 49 0.378 -2.702 -29.005 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.505 -1.283 -30.847 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.082 0.527 -31.076 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.250 0.324 -29.367 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.865 -0.615 -28.918 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.052 -1.245 -30.543 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.822 1.606 -30.803 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.936 1.319 -29.481 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.133 0.077 -32.273 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.144 1.371 -31.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.478 -0.296 -31.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.391 -0.495 -29.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.254 -1.468 -31.102 1.00 0.00 H new ATOM 687 N GLY A 50 0.805 -3.353 -31.348 1.00 0.00 N ATOM 688 CA GLY A 50 1.503 -4.163 -32.379 1.00 0.00 C ATOM 689 C GLY A 50 0.769 -5.493 -32.386 1.00 0.00 C ATOM 690 O GLY A 50 -0.251 -5.644 -33.018 1.00 0.00 O ATOM 0 H GLY A 50 0.794 -3.768 -30.416 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.461 -3.682 -33.356 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.557 -4.294 -32.134 1.00 0.00 H new ATOM 694 N ASP A 51 1.223 -6.426 -31.610 1.00 0.00 N ATOM 695 CA ASP A 51 0.480 -7.695 -31.483 1.00 0.00 C ATOM 696 C ASP A 51 -0.828 -7.296 -30.835 1.00 0.00 C ATOM 697 O ASP A 51 -1.002 -6.134 -30.523 1.00 0.00 O ATOM 698 CB ASP A 51 1.214 -8.625 -30.541 1.00 0.00 C ATOM 699 CG ASP A 51 1.832 -9.783 -31.327 1.00 0.00 C ATOM 700 OD1 ASP A 51 1.284 -10.132 -32.358 1.00 0.00 O ATOM 701 OD2 ASP A 51 2.844 -10.301 -30.883 1.00 0.00 O ATOM 0 H ASP A 51 2.078 -6.363 -31.058 1.00 0.00 H new ATOM 0 HA ASP A 51 0.357 -8.200 -32.441 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.993 -8.078 -30.010 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.526 -9.011 -29.789 1.00 0.00 H new ATOM 706 N TRP A 52 -1.753 -8.175 -30.591 1.00 0.00 N ATOM 707 CA TRP A 52 -2.973 -7.655 -29.944 1.00 0.00 C ATOM 708 C TRP A 52 -3.619 -8.633 -28.978 1.00 0.00 C ATOM 709 O TRP A 52 -4.273 -9.594 -29.335 1.00 0.00 O ATOM 710 CB TRP A 52 -3.914 -7.144 -31.009 1.00 0.00 C ATOM 711 CG TRP A 52 -3.345 -5.828 -31.421 1.00 0.00 C ATOM 712 CD1 TRP A 52 -3.180 -4.769 -30.593 1.00 0.00 C ATOM 713 CD2 TRP A 52 -2.763 -5.435 -32.691 1.00 0.00 C ATOM 714 NE1 TRP A 52 -2.616 -3.734 -31.293 1.00 0.00 N ATOM 715 CE2 TRP A 52 -2.333 -4.092 -32.584 1.00 0.00 C ATOM 716 CE3 TRP A 52 -2.591 -6.086 -33.920 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -1.751 -3.421 -33.643 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -1.991 -5.413 -34.996 1.00 0.00 C ATOM 719 CH2 TRP A 52 -1.573 -4.080 -34.858 1.00 0.00 C ATOM 0 H TRP A 52 -1.723 -9.173 -30.798 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.692 -6.821 -29.301 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.969 -7.833 -31.852 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.927 -7.033 -30.622 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.450 -4.744 -29.548 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.430 -2.811 -30.901 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.921 -7.107 -34.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.437 -2.394 -33.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.850 -5.924 -35.937 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -1.115 -3.567 -35.691 1.00 0.00 H new ATOM 730 N ASN A 53 -3.427 -8.320 -27.730 1.00 0.00 N ATOM 731 CA ASN A 53 -3.979 -9.099 -26.598 1.00 0.00 C ATOM 732 C ASN A 53 -3.937 -8.151 -25.400 1.00 0.00 C ATOM 733 O ASN A 53 -2.917 -7.994 -24.758 1.00 0.00 O ATOM 734 CB ASN A 53 -3.108 -10.328 -26.327 1.00 0.00 C ATOM 735 CG ASN A 53 -3.869 -11.595 -26.722 1.00 0.00 C ATOM 736 OD1 ASN A 53 -4.095 -12.514 -25.822 1.00 0.00 O flip ATOM 737 ND2 ASN A 53 -4.264 -11.751 -27.860 1.00 0.00 N flip ATOM 0 H ASN A 53 -2.879 -7.511 -27.438 1.00 0.00 H new ATOM 0 HA ASN A 53 -4.988 -9.456 -26.803 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -2.179 -10.259 -26.892 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -2.837 -10.369 -25.272 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.088 -11.034 -28.564 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.772 -12.599 -28.112 1.00 0.00 H new ATOM 744 N ASP A 54 -5.016 -7.473 -25.128 1.00 0.00 N ATOM 745 CA ASP A 54 -5.010 -6.485 -24.012 1.00 0.00 C ATOM 746 C ASP A 54 -4.601 -7.163 -22.706 1.00 0.00 C ATOM 747 O ASP A 54 -4.938 -8.301 -22.446 1.00 0.00 O ATOM 748 CB ASP A 54 -6.409 -5.886 -23.859 1.00 0.00 C ATOM 749 CG ASP A 54 -7.451 -7.007 -23.877 1.00 0.00 C ATOM 750 OD1 ASP A 54 -7.057 -8.154 -24.004 1.00 0.00 O ATOM 751 OD2 ASP A 54 -8.626 -6.698 -23.763 1.00 0.00 O ATOM 0 H ASP A 54 -5.901 -7.559 -25.628 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.292 -5.697 -24.240 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.477 -5.328 -22.925 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.604 -5.181 -24.667 1.00 0.00 H new ATOM 756 N ASP A 55 -3.863 -6.465 -21.886 1.00 0.00 N ATOM 757 CA ASP A 55 -3.411 -7.053 -20.597 1.00 0.00 C ATOM 758 C ASP A 55 -4.430 -6.744 -19.498 1.00 0.00 C ATOM 759 O ASP A 55 -4.562 -5.620 -19.057 1.00 0.00 O ATOM 760 CB ASP A 55 -2.056 -6.459 -20.217 1.00 0.00 C ATOM 761 CG ASP A 55 -0.972 -7.535 -20.317 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.293 -8.635 -20.736 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.160 -7.241 -19.974 1.00 0.00 O ATOM 0 H ASP A 55 -3.553 -5.508 -22.056 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.320 -8.134 -20.707 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.816 -5.626 -20.877 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.094 -6.062 -19.203 1.00 0.00 H new ATOM 768 N ARG A 56 -5.145 -7.736 -19.048 1.00 0.00 N ATOM 769 CA ARG A 56 -6.147 -7.511 -17.974 1.00 0.00 C ATOM 770 C ARG A 56 -5.446 -7.567 -16.619 1.00 0.00 C ATOM 771 O ARG A 56 -4.338 -8.051 -16.499 1.00 0.00 O ATOM 772 CB ARG A 56 -7.213 -8.594 -18.042 1.00 0.00 C ATOM 773 CG ARG A 56 -7.609 -8.834 -19.500 1.00 0.00 C ATOM 774 CD ARG A 56 -9.123 -8.679 -19.649 1.00 0.00 C ATOM 775 NE ARG A 56 -9.608 -9.575 -20.736 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.236 -9.074 -21.765 1.00 0.00 C ATOM 777 NH1 ARG A 56 -11.309 -8.355 -21.587 1.00 0.00 N ATOM 778 NH2 ARG A 56 -9.788 -9.292 -22.972 1.00 0.00 N ATOM 0 H ARG A 56 -5.077 -8.698 -19.381 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.616 -6.536 -18.104 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.837 -9.517 -17.600 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -8.086 -8.296 -17.462 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -7.095 -8.125 -20.149 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.302 -9.832 -19.812 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.619 -8.926 -18.710 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -9.373 -7.643 -19.878 1.00 0.00 H new ATOM 0 HE ARG A 56 -9.449 -10.581 -20.676 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -11.658 -8.184 -20.644 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.800 -7.963 -22.391 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.948 -9.854 -23.110 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.278 -8.901 -23.776 1.00 0.00 H new ATOM 792 N CYS A 57 -6.088 -7.082 -15.599 1.00 0.00 N ATOM 793 CA CYS A 57 -5.473 -7.109 -14.248 1.00 0.00 C ATOM 794 C CYS A 57 -6.020 -8.288 -13.473 1.00 0.00 C ATOM 795 O CYS A 57 -7.076 -8.797 -13.788 1.00 0.00 O ATOM 796 CB CYS A 57 -5.843 -5.853 -13.467 1.00 0.00 C ATOM 797 SG CYS A 57 -4.644 -5.625 -12.134 1.00 0.00 S ATOM 0 H CYS A 57 -7.018 -6.665 -15.643 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.392 -7.176 -14.369 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.845 -4.985 -14.126 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -6.849 -5.945 -13.058 1.00 0.00 H new ATOM 802 N THR A 58 -5.321 -8.689 -12.443 1.00 0.00 N ATOM 803 CA THR A 58 -5.794 -9.814 -11.593 1.00 0.00 C ATOM 804 C THR A 58 -6.662 -9.243 -10.470 1.00 0.00 C ATOM 805 O THR A 58 -7.025 -8.083 -10.485 1.00 0.00 O ATOM 806 CB THR A 58 -4.590 -10.541 -10.989 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.053 -9.761 -9.931 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.523 -10.750 -12.064 1.00 0.00 C ATOM 0 H THR A 58 -4.433 -8.278 -12.154 1.00 0.00 H new ATOM 0 HA THR A 58 -6.372 -10.518 -12.192 1.00 0.00 H new ATOM 0 HB THR A 58 -4.906 -11.510 -10.604 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.390 -10.289 -9.439 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.667 -11.268 -11.631 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.937 -11.348 -12.876 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.204 -9.783 -12.453 1.00 0.00 H new ATOM 816 N GLY A 59 -7.000 -10.037 -9.495 1.00 0.00 N ATOM 817 CA GLY A 59 -7.843 -9.519 -8.381 1.00 0.00 C ATOM 818 C GLY A 59 -6.948 -9.039 -7.237 1.00 0.00 C ATOM 819 O GLY A 59 -7.421 -8.681 -6.177 1.00 0.00 O ATOM 0 H GLY A 59 -6.731 -11.018 -9.420 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.467 -8.699 -8.736 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.515 -10.301 -8.027 1.00 0.00 H new ATOM 823 N GLN A 60 -5.656 -9.032 -7.437 1.00 0.00 N ATOM 824 CA GLN A 60 -4.740 -8.578 -6.353 1.00 0.00 C ATOM 825 C GLN A 60 -3.414 -8.098 -6.954 1.00 0.00 C ATOM 826 O GLN A 60 -2.373 -8.207 -6.338 1.00 0.00 O ATOM 827 CB GLN A 60 -4.467 -9.743 -5.397 1.00 0.00 C ATOM 828 CG GLN A 60 -5.786 -10.421 -5.024 1.00 0.00 C ATOM 829 CD GLN A 60 -5.515 -11.568 -4.049 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.140 -11.340 -2.916 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.689 -12.799 -4.445 1.00 0.00 N ATOM 0 H GLN A 60 -5.198 -9.320 -8.302 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.208 -7.756 -5.812 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.797 -10.463 -5.867 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.966 -9.380 -4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.463 -9.697 -4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.278 -10.800 -5.920 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.004 -12.989 -5.396 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.510 -13.571 -3.803 1.00 0.00 H new ATOM 840 N SER A 61 -3.440 -7.567 -8.148 1.00 0.00 N ATOM 841 CA SER A 61 -2.169 -7.086 -8.770 1.00 0.00 C ATOM 842 C SER A 61 -2.142 -5.553 -8.781 1.00 0.00 C ATOM 843 O SER A 61 -3.148 -4.908 -9.001 1.00 0.00 O ATOM 844 CB SER A 61 -2.075 -7.607 -10.204 1.00 0.00 C ATOM 845 OG SER A 61 -0.754 -7.404 -10.690 1.00 0.00 O ATOM 0 H SER A 61 -4.278 -7.446 -8.716 1.00 0.00 H new ATOM 0 HA SER A 61 -1.323 -7.456 -8.190 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.328 -8.667 -10.236 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.793 -7.089 -10.840 1.00 0.00 H new ATOM 0 HG SER A 61 -0.689 -7.738 -11.609 1.00 0.00 H new ATOM 851 N ALA A 62 -0.995 -4.965 -8.547 1.00 0.00 N ATOM 852 CA ALA A 62 -0.906 -3.474 -8.547 1.00 0.00 C ATOM 853 C ALA A 62 -0.147 -3.008 -9.786 1.00 0.00 C ATOM 854 O ALA A 62 -0.177 -1.848 -10.142 1.00 0.00 O ATOM 855 CB ALA A 62 -0.161 -2.995 -7.301 1.00 0.00 C ATOM 0 H ALA A 62 -0.119 -5.452 -8.357 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.914 -3.060 -8.550 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.101 -1.907 -7.309 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -0.696 -3.322 -6.409 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.845 -3.414 -7.295 1.00 0.00 H new ATOM 861 N ASP A 63 0.541 -3.899 -10.442 1.00 0.00 N ATOM 862 CA ASP A 63 1.301 -3.501 -11.656 1.00 0.00 C ATOM 863 C ASP A 63 0.673 -4.154 -12.880 1.00 0.00 C ATOM 864 O ASP A 63 -0.421 -4.680 -12.825 1.00 0.00 O ATOM 865 CB ASP A 63 2.748 -3.954 -11.533 1.00 0.00 C ATOM 866 CG ASP A 63 3.252 -3.690 -10.113 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.791 -2.734 -9.510 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.087 -4.450 -9.652 1.00 0.00 O ATOM 0 H ASP A 63 0.609 -4.885 -10.189 1.00 0.00 H new ATOM 0 HA ASP A 63 1.271 -2.416 -11.758 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.828 -5.016 -11.766 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.368 -3.422 -12.254 1.00 0.00 H new ATOM 873 N CYS A 64 1.354 -4.125 -13.989 1.00 0.00 N ATOM 874 CA CYS A 64 0.791 -4.744 -15.215 1.00 0.00 C ATOM 875 C CYS A 64 1.917 -5.238 -16.112 1.00 0.00 C ATOM 876 O CYS A 64 2.905 -4.557 -16.305 1.00 0.00 O ATOM 877 CB CYS A 64 -0.054 -3.710 -15.958 1.00 0.00 C ATOM 878 SG CYS A 64 -0.562 -4.381 -17.555 1.00 0.00 S ATOM 0 H CYS A 64 2.275 -3.700 -14.098 1.00 0.00 H new ATOM 0 HA CYS A 64 0.166 -5.593 -14.939 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.931 -3.449 -15.366 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.518 -2.793 -16.102 1.00 0.00 H new ATOM 883 N PRO A 65 1.728 -6.421 -16.632 1.00 0.00 N ATOM 884 CA PRO A 65 2.708 -7.055 -17.515 1.00 0.00 C ATOM 885 C PRO A 65 2.654 -6.425 -18.911 1.00 0.00 C ATOM 886 O PRO A 65 1.899 -5.505 -19.157 1.00 0.00 O ATOM 887 CB PRO A 65 2.265 -8.517 -17.541 1.00 0.00 C ATOM 888 CG PRO A 65 0.777 -8.545 -17.133 1.00 0.00 C ATOM 889 CD PRO A 65 0.513 -7.236 -16.387 1.00 0.00 C ATOM 0 HA PRO A 65 3.738 -6.938 -17.179 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.400 -8.943 -18.535 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.865 -9.114 -16.854 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.135 -8.630 -18.010 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.564 -9.405 -16.498 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.382 -6.738 -16.762 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.359 -7.410 -15.322 1.00 0.00 H new ATOM 897 N ARG A 66 3.455 -6.903 -19.823 1.00 0.00 N ATOM 898 CA ARG A 66 3.454 -6.323 -21.191 1.00 0.00 C ATOM 899 C ARG A 66 2.647 -7.215 -22.139 1.00 0.00 C ATOM 900 O ARG A 66 1.966 -8.130 -21.720 1.00 0.00 O ATOM 901 CB ARG A 66 4.894 -6.214 -21.698 1.00 0.00 C ATOM 902 CG ARG A 66 5.667 -7.478 -21.318 1.00 0.00 C ATOM 903 CD ARG A 66 6.874 -7.638 -22.246 1.00 0.00 C ATOM 904 NE ARG A 66 8.125 -7.633 -21.437 1.00 0.00 N ATOM 905 CZ ARG A 66 8.318 -6.704 -20.541 1.00 0.00 C ATOM 906 NH1 ARG A 66 8.502 -5.466 -20.914 1.00 0.00 N ATOM 907 NH2 ARG A 66 8.324 -7.010 -19.274 1.00 0.00 N ATOM 0 H ARG A 66 4.110 -7.671 -19.678 1.00 0.00 H new ATOM 0 HA ARG A 66 2.999 -5.333 -21.159 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.901 -6.083 -22.780 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.377 -5.337 -21.267 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.998 -7.417 -20.281 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.018 -8.350 -21.394 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.794 -8.569 -22.807 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.896 -6.828 -22.975 1.00 0.00 H new ATOM 0 HE ARG A 66 8.830 -8.355 -21.583 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.495 -5.226 -21.905 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.653 -4.740 -20.214 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.178 -7.976 -18.982 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.475 -6.283 -18.575 1.00 0.00 H new ATOM 921 N TYR A 67 2.724 -6.953 -23.416 1.00 0.00 N ATOM 922 CA TYR A 67 1.973 -7.775 -24.402 1.00 0.00 C ATOM 923 C TYR A 67 2.720 -7.761 -25.738 1.00 0.00 C ATOM 924 O TYR A 67 3.120 -8.789 -26.247 1.00 0.00 O ATOM 925 CB TYR A 67 0.559 -7.211 -24.602 1.00 0.00 C ATOM 926 CG TYR A 67 0.521 -5.753 -24.210 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.414 -5.393 -22.861 1.00 0.00 C ATOM 928 CD2 TYR A 67 0.590 -4.761 -25.195 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.377 -4.041 -22.497 1.00 0.00 C ATOM 930 CE2 TYR A 67 0.553 -3.409 -24.832 1.00 0.00 C ATOM 931 CZ TYR A 67 0.447 -3.049 -23.483 1.00 0.00 C ATOM 932 OH TYR A 67 0.410 -1.717 -23.124 1.00 0.00 O ATOM 0 H TYR A 67 3.280 -6.199 -23.819 1.00 0.00 H new ATOM 0 HA TYR A 67 1.894 -8.796 -24.028 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.258 -7.323 -25.644 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.154 -7.776 -24.002 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.360 -6.158 -22.101 1.00 0.00 H new ATOM 0 HD2 TYR A 67 0.672 -5.038 -26.236 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.295 -3.764 -21.456 1.00 0.00 H new ATOM 0 HE2 TYR A 67 0.606 -2.644 -25.592 1.00 0.00 H new ATOM 0 HH TYR A 67 0.058 -1.187 -23.869 1.00 0.00 H new ATOM 942 N HIS A 68 2.917 -6.602 -26.307 1.00 0.00 N ATOM 943 CA HIS A 68 3.647 -6.523 -27.604 1.00 0.00 C ATOM 944 C HIS A 68 4.997 -5.834 -27.379 1.00 0.00 C ATOM 945 O HIS A 68 5.972 -6.282 -27.960 1.00 0.00 O ATOM 946 CB HIS A 68 2.813 -5.726 -28.618 1.00 0.00 C ATOM 947 CG HIS A 68 3.686 -5.288 -29.764 1.00 0.00 C ATOM 948 ND1 HIS A 68 4.475 -5.995 -30.636 1.00 0.00 N flip ATOM 949 CD2 HIS A 68 3.818 -3.957 -30.124 1.00 0.00 C flip ATOM 950 CE1 HIS A 68 5.090 -5.119 -31.526 1.00 0.00 C flip ATOM 951 NE2 HIS A 68 4.660 -3.904 -31.173 1.00 0.00 N flip ATOM 952 OXT HIS A 68 5.031 -4.871 -26.630 1.00 0.00 O ATOM 0 H HIS A 68 2.604 -5.708 -25.930 1.00 0.00 H new ATOM 0 HA HIS A 68 3.813 -7.527 -27.995 1.00 0.00 H new ATOM 0 HB2 HIS A 68 1.991 -6.339 -28.988 1.00 0.00 H new ATOM 0 HB3 HIS A 68 2.369 -4.856 -28.134 1.00 0.00 H new ATOM 0 HD1 HIS A 68 4.593 -7.008 -30.633 1.00 0.00 H new ATOM 0 HD2 HIS A 68 3.334 -3.116 -29.650 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.768 -5.368 -32.329 1.00 0.00 H new TER 960 HIS A 68