USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 479 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0594) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.163 X(o=-0.16,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.333 K(o=-0.33,f=-2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -2.28 F(o=-4.7,f=-2.3) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.863 F(o=-2.9,f=-0.86) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 149:sc= 0.031 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.278 F(o=-1.4,f=-0.28) USER MOD Single : A 62 ASN : amide:sc= -8.31! C(o=-8.3!,f=-14!) USER MOD Single : A 64 GLN : amide:sc= -5.19 K(o=-5.2,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -8.952 -12.593 -3.264 1.00 0.00 N ATOM 2 CA ASP A 2 -9.711 -11.354 -2.948 1.00 0.00 C ATOM 3 C ASP A 2 -8.974 -10.503 -1.923 1.00 0.00 C ATOM 4 O ASP A 2 -8.644 -10.974 -0.835 1.00 0.00 O ATOM 5 CB ASP A 2 -11.090 -11.748 -2.415 1.00 0.00 C ATOM 6 CG ASP A 2 -11.923 -12.481 -3.449 1.00 0.00 C ATOM 7 OD1 ASP A 2 -11.336 -13.210 -4.275 1.00 0.00 O ATOM 8 OD2 ASP A 2 -13.162 -12.325 -3.432 1.00 0.00 O ATOM 0 HA ASP A 2 -9.815 -10.758 -3.855 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.969 -12.380 -1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -11.621 -10.852 -2.093 1.00 0.00 H new ATOM 15 N LEU A 3 -8.714 -9.246 -2.275 1.00 0.00 N ATOM 16 CA LEU A 3 -8.011 -8.339 -1.378 1.00 0.00 C ATOM 17 C LEU A 3 -8.926 -7.220 -0.884 1.00 0.00 C ATOM 18 O LEU A 3 -9.585 -6.538 -1.662 1.00 0.00 O ATOM 19 CB LEU A 3 -6.772 -7.768 -2.056 1.00 0.00 C ATOM 20 CG LEU A 3 -5.465 -8.054 -1.316 1.00 0.00 C ATOM 21 CD1 LEU A 3 -4.275 -7.492 -2.077 1.00 0.00 C ATOM 22 CD2 LEU A 3 -5.530 -7.479 0.088 1.00 0.00 C ATOM 0 H LEU A 3 -8.979 -8.836 -3.171 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.694 -8.912 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.703 -8.176 -3.064 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.891 -6.689 -2.156 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.332 -9.134 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.358 -7.709 -1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.225 -7.951 -3.065 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.388 -6.413 -2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.596 -7.686 0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.684 -6.401 0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.358 -7.936 0.630 1.00 0.00 H new ATOM 34 N LYS A 4 -8.962 -7.070 0.429 1.00 0.00 N ATOM 35 CA LYS A 4 -9.793 -6.068 1.097 1.00 0.00 C ATOM 36 C LYS A 4 -8.957 -4.952 1.724 1.00 0.00 C ATOM 37 O LYS A 4 -8.203 -5.200 2.665 1.00 0.00 O ATOM 38 CB LYS A 4 -10.654 -6.733 2.172 1.00 0.00 C ATOM 39 CG LYS A 4 -11.850 -5.897 2.599 1.00 0.00 C ATOM 40 CD LYS A 4 -12.411 -6.368 3.931 1.00 0.00 C ATOM 41 CE LYS A 4 -13.739 -5.698 4.247 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.836 -6.690 4.417 1.00 0.00 N ATOM 0 H LYS A 4 -8.413 -7.642 1.071 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.432 -5.617 0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.008 -7.694 1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.035 -6.939 3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.555 -4.851 2.677 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.626 -5.953 1.836 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.545 -7.450 3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.696 -6.152 4.725 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -13.640 -5.107 5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -13.996 -5.006 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.724 -6.192 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.949 -7.237 3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.603 -7.335 5.199 1.00 0.00 H new ATOM 56 N CYS A 5 -9.089 -3.723 1.221 1.00 0.00 N ATOM 57 CA CYS A 5 -8.330 -2.605 1.781 1.00 0.00 C ATOM 58 C CYS A 5 -8.649 -2.470 3.268 1.00 0.00 C ATOM 59 O CYS A 5 -9.814 -2.385 3.656 1.00 0.00 O ATOM 60 CB CYS A 5 -8.669 -1.296 1.056 1.00 0.00 C ATOM 61 SG CYS A 5 -7.486 0.042 1.356 1.00 0.00 S ATOM 0 H CYS A 5 -9.702 -3.480 0.443 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.267 -2.804 1.648 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.719 -1.489 -0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.660 -0.967 1.367 1.00 0.00 H new ATOM 66 N LYS A 6 -7.610 -2.484 4.097 1.00 0.00 N ATOM 67 CA LYS A 6 -7.788 -2.399 5.543 1.00 0.00 C ATOM 68 C LYS A 6 -7.528 -0.993 6.073 1.00 0.00 C ATOM 69 O LYS A 6 -7.175 -0.820 7.240 1.00 0.00 O ATOM 70 CB LYS A 6 -6.866 -3.400 6.242 1.00 0.00 C ATOM 71 CG LYS A 6 -7.614 -4.535 6.918 1.00 0.00 C ATOM 72 CD LYS A 6 -6.894 -5.012 8.169 1.00 0.00 C ATOM 73 CE LYS A 6 -5.685 -5.865 7.824 1.00 0.00 C ATOM 74 NZ LYS A 6 -4.895 -6.225 9.034 1.00 0.00 N ATOM 0 H LYS A 6 -6.639 -2.553 3.794 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.828 -2.642 5.760 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.172 -3.816 5.511 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.268 -2.874 6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.619 -4.204 7.180 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.723 -5.366 6.221 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.577 -4.151 8.758 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.582 -5.587 8.789 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.014 -6.775 7.322 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.049 -5.326 7.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.079 -6.807 8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.559 -5.358 9.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.494 -6.762 9.693 1.00 0.00 H new ATOM 88 N TRP A 7 -7.711 0.010 5.225 1.00 0.00 N ATOM 89 CA TRP A 7 -7.501 1.390 5.637 1.00 0.00 C ATOM 90 C TRP A 7 -8.740 1.935 6.340 1.00 0.00 C ATOM 91 O TRP A 7 -9.859 1.785 5.851 1.00 0.00 O ATOM 92 CB TRP A 7 -7.147 2.261 4.433 1.00 0.00 C ATOM 93 CG TRP A 7 -5.746 2.051 3.952 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.134 0.855 3.716 1.00 0.00 C ATOM 95 CD2 TRP A 7 -4.778 3.065 3.657 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.846 1.063 3.287 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.603 2.411 3.244 1.00 0.00 C ATOM 98 CE3 TRP A 7 -4.791 4.462 3.698 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.453 3.105 2.878 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -3.649 5.150 3.335 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.494 4.471 2.930 1.00 0.00 C ATOM 0 H TRP A 7 -8.002 -0.105 4.254 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.667 1.414 6.339 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -7.841 2.047 3.620 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.281 3.310 4.698 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.595 -0.113 3.847 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.178 0.332 3.040 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.678 4.994 4.008 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.561 2.584 2.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.648 6.230 3.364 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.617 5.037 2.653 1.00 0.00 H new ATOM 112 N LYS A 8 -8.532 2.559 7.493 1.00 0.00 N ATOM 113 CA LYS A 8 -9.632 3.118 8.270 1.00 0.00 C ATOM 114 C LYS A 8 -10.286 4.285 7.539 1.00 0.00 C ATOM 115 O LYS A 8 -11.502 4.465 7.599 1.00 0.00 O ATOM 116 CB LYS A 8 -9.131 3.579 9.640 1.00 0.00 C ATOM 117 CG LYS A 8 -10.209 3.587 10.712 1.00 0.00 C ATOM 118 CD LYS A 8 -9.640 3.962 12.071 1.00 0.00 C ATOM 119 CE LYS A 8 -10.331 3.203 13.193 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.805 3.410 13.179 1.00 0.00 N ATOM 0 H LYS A 8 -7.611 2.691 7.911 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.379 2.336 8.404 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.318 2.926 9.959 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.716 4.583 9.547 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.992 4.293 10.437 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.674 2.603 10.770 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.571 3.749 12.091 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.754 5.034 12.231 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.113 2.139 13.099 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.928 3.528 14.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.217 3.035 14.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.012 4.427 13.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.218 2.913 12.364 1.00 0.00 H new ATOM 134 N GLU A 9 -9.472 5.080 6.854 1.00 0.00 N ATOM 135 CA GLU A 9 -9.972 6.235 6.117 1.00 0.00 C ATOM 136 C GLU A 9 -10.410 5.857 4.702 1.00 0.00 C ATOM 137 O GLU A 9 -10.800 6.723 3.919 1.00 0.00 O ATOM 138 CB GLU A 9 -8.900 7.324 6.056 1.00 0.00 C ATOM 139 CG GLU A 9 -7.634 6.892 5.335 1.00 0.00 C ATOM 140 CD GLU A 9 -7.092 7.966 4.412 1.00 0.00 C ATOM 141 OE1 GLU A 9 -7.653 8.140 3.310 1.00 0.00 O ATOM 142 OE2 GLU A 9 -6.107 8.633 4.792 1.00 0.00 O ATOM 0 H GLU A 9 -8.463 4.946 6.794 1.00 0.00 H new ATOM 0 HA GLU A 9 -10.846 6.612 6.648 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.312 8.200 5.555 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.644 7.628 7.071 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.872 6.632 6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.839 5.991 4.757 1.00 0.00 H new ATOM 149 N CYS A 10 -10.341 4.569 4.370 1.00 0.00 N ATOM 150 CA CYS A 10 -10.732 4.110 3.041 1.00 0.00 C ATOM 151 C CYS A 10 -12.036 3.313 3.088 1.00 0.00 C ATOM 152 O CYS A 10 -12.132 2.309 3.794 1.00 0.00 O ATOM 153 CB CYS A 10 -9.624 3.243 2.446 1.00 0.00 C ATOM 154 SG CYS A 10 -9.771 2.961 0.668 1.00 0.00 S ATOM 0 H CYS A 10 -10.021 3.831 4.998 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.891 4.988 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.662 3.714 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.620 2.279 2.955 1.00 0.00 H new ATOM 159 N PRO A 11 -13.064 3.751 2.335 1.00 0.00 N ATOM 160 CA PRO A 11 -14.358 3.091 2.288 1.00 0.00 C ATOM 161 C PRO A 11 -14.521 2.210 1.051 1.00 0.00 C ATOM 162 O PRO A 11 -15.618 2.103 0.501 1.00 0.00 O ATOM 163 CB PRO A 11 -15.293 4.289 2.204 1.00 0.00 C ATOM 164 CG PRO A 11 -14.545 5.291 1.374 1.00 0.00 C ATOM 165 CD PRO A 11 -13.071 4.944 1.476 1.00 0.00 C ATOM 0 HA PRO A 11 -14.529 2.420 3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.243 4.020 1.741 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.521 4.685 3.194 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.878 5.257 0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.728 6.303 1.734 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.637 4.738 0.497 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.495 5.759 1.914 1.00 0.00 H new ATOM 173 N GLU A 12 -13.430 1.594 0.603 1.00 0.00 N ATOM 174 CA GLU A 12 -13.476 0.744 -0.581 1.00 0.00 C ATOM 175 C GLU A 12 -12.659 -0.530 -0.392 1.00 0.00 C ATOM 176 O GLU A 12 -11.597 -0.516 0.231 1.00 0.00 O ATOM 177 CB GLU A 12 -12.964 1.511 -1.802 1.00 0.00 C ATOM 178 CG GLU A 12 -13.817 2.715 -2.166 1.00 0.00 C ATOM 179 CD GLU A 12 -12.987 3.915 -2.577 1.00 0.00 C ATOM 180 OE1 GLU A 12 -13.295 5.035 -2.117 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.029 3.735 -3.358 1.00 0.00 O ATOM 0 H GLU A 12 -12.511 1.667 1.039 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.515 0.457 -0.740 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.944 1.844 -1.610 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.923 0.834 -2.655 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.489 2.446 -2.981 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -14.441 2.984 -1.314 1.00 0.00 H new ATOM 188 N SER A 13 -13.164 -1.628 -0.945 1.00 0.00 N ATOM 189 CA SER A 13 -12.490 -2.917 -0.855 1.00 0.00 C ATOM 190 C SER A 13 -12.187 -3.460 -2.248 1.00 0.00 C ATOM 191 O SER A 13 -12.754 -2.999 -3.239 1.00 0.00 O ATOM 192 CB SER A 13 -13.352 -3.915 -0.080 1.00 0.00 C ATOM 193 OG SER A 13 -14.566 -4.179 -0.762 1.00 0.00 O ATOM 0 H SER A 13 -14.043 -1.650 -1.463 1.00 0.00 H new ATOM 0 HA SER A 13 -11.549 -2.776 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 13 -12.800 -4.845 0.060 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.568 -3.520 0.913 1.00 0.00 H new ATOM 0 HG SER A 13 -15.098 -4.821 -0.247 1.00 0.00 H new ATOM 199 N ALA A 14 -11.290 -4.438 -2.320 1.00 0.00 N ATOM 200 CA ALA A 14 -10.917 -5.034 -3.598 1.00 0.00 C ATOM 201 C ALA A 14 -11.430 -6.468 -3.706 1.00 0.00 C ATOM 202 O ALA A 14 -11.672 -7.131 -2.697 1.00 0.00 O ATOM 203 CB ALA A 14 -9.406 -4.985 -3.779 1.00 0.00 C ATOM 0 H ALA A 14 -10.809 -4.834 -1.512 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.382 -4.455 -4.396 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -9.140 -5.433 -4.736 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.070 -3.948 -3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.925 -5.539 -2.973 1.00 0.00 H new ATOM 209 N SER A 15 -11.614 -6.936 -4.936 1.00 0.00 N ATOM 210 CA SER A 15 -12.117 -8.285 -5.175 1.00 0.00 C ATOM 211 C SER A 15 -10.989 -9.283 -5.443 1.00 0.00 C ATOM 212 O SER A 15 -11.216 -10.493 -5.438 1.00 0.00 O ATOM 213 CB SER A 15 -13.092 -8.281 -6.353 1.00 0.00 C ATOM 214 OG SER A 15 -13.667 -6.998 -6.535 1.00 0.00 O ATOM 0 H SER A 15 -11.422 -6.401 -5.783 1.00 0.00 H new ATOM 0 HA SER A 15 -12.632 -8.603 -4.269 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.570 -8.581 -7.262 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.879 -9.015 -6.180 1.00 0.00 H new ATOM 0 HG SER A 15 -14.285 -7.021 -7.295 1.00 0.00 H new ATOM 220 N SER A 16 -9.780 -8.781 -5.689 1.00 0.00 N ATOM 221 CA SER A 16 -8.638 -9.650 -5.964 1.00 0.00 C ATOM 222 C SER A 16 -7.361 -9.104 -5.336 1.00 0.00 C ATOM 223 O SER A 16 -7.230 -7.898 -5.125 1.00 0.00 O ATOM 224 CB SER A 16 -8.447 -9.811 -7.474 1.00 0.00 C ATOM 225 OG SER A 16 -9.579 -10.420 -8.070 1.00 0.00 O ATOM 0 H SER A 16 -9.567 -7.784 -5.704 1.00 0.00 H new ATOM 0 HA SER A 16 -8.846 -10.624 -5.520 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.274 -8.835 -7.928 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.561 -10.415 -7.669 1.00 0.00 H new ATOM 0 HG SER A 16 -9.432 -10.510 -9.035 1.00 0.00 H new ATOM 231 N LEU A 17 -6.411 -9.996 -5.056 1.00 0.00 N ATOM 232 CA LEU A 17 -5.134 -9.598 -4.467 1.00 0.00 C ATOM 233 C LEU A 17 -4.498 -8.477 -5.284 1.00 0.00 C ATOM 234 O LEU A 17 -3.855 -7.579 -4.744 1.00 0.00 O ATOM 235 CB LEU A 17 -4.186 -10.796 -4.394 1.00 0.00 C ATOM 236 CG LEU A 17 -2.840 -10.516 -3.724 1.00 0.00 C ATOM 237 CD1 LEU A 17 -2.962 -10.632 -2.212 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.776 -11.467 -4.251 1.00 0.00 C ATOM 0 H LEU A 17 -6.502 -10.997 -5.227 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.319 -9.234 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.683 -11.601 -3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.003 -11.157 -5.406 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.539 -9.496 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.995 -10.430 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.694 -9.910 -1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.285 -11.639 -1.949 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.824 -11.254 -3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.070 -12.495 -4.040 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.670 -11.334 -5.328 1.00 0.00 H new ATOM 250 N PHE A 18 -4.691 -8.540 -6.592 1.00 0.00 N ATOM 251 CA PHE A 18 -4.155 -7.538 -7.500 1.00 0.00 C ATOM 252 C PHE A 18 -4.892 -6.208 -7.352 1.00 0.00 C ATOM 253 O PHE A 18 -4.302 -5.140 -7.517 1.00 0.00 O ATOM 254 CB PHE A 18 -4.247 -8.029 -8.946 1.00 0.00 C ATOM 255 CG PHE A 18 -2.951 -8.569 -9.479 1.00 0.00 C ATOM 256 CD1 PHE A 18 -2.528 -9.845 -9.145 1.00 0.00 C ATOM 257 CD2 PHE A 18 -2.156 -7.800 -10.313 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.335 -10.345 -9.634 1.00 0.00 C ATOM 259 CE2 PHE A 18 -0.962 -8.294 -10.805 1.00 0.00 C ATOM 260 CZ PHE A 18 -0.552 -9.568 -10.465 1.00 0.00 C ATOM 0 H PHE A 18 -5.220 -9.281 -7.052 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.108 -7.378 -7.242 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.009 -8.806 -9.010 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.577 -7.206 -9.580 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.137 -10.456 -8.495 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.472 -6.803 -10.582 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.016 -11.342 -9.366 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.351 -7.684 -11.454 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.380 -9.956 -10.848 1.00 0.00 H new ATOM 270 N ASP A 19 -6.193 -6.281 -7.076 1.00 0.00 N ATOM 271 CA ASP A 19 -7.014 -5.080 -6.951 1.00 0.00 C ATOM 272 C ASP A 19 -6.514 -4.144 -5.848 1.00 0.00 C ATOM 273 O ASP A 19 -6.415 -2.937 -6.072 1.00 0.00 O ATOM 274 CB ASP A 19 -8.471 -5.463 -6.693 1.00 0.00 C ATOM 275 CG ASP A 19 -9.168 -5.960 -7.944 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.192 -5.215 -8.947 1.00 0.00 O ATOM 277 OD2 ASP A 19 -9.691 -7.094 -7.922 1.00 0.00 O ATOM 0 H ASP A 19 -6.699 -7.156 -6.935 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.939 -4.539 -7.894 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.510 -6.237 -5.927 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.007 -4.599 -6.301 1.00 0.00 H new ATOM 282 N LEU A 20 -6.182 -4.674 -4.667 1.00 0.00 N ATOM 283 CA LEU A 20 -5.684 -3.817 -3.597 1.00 0.00 C ATOM 284 C LEU A 20 -4.275 -3.342 -3.907 1.00 0.00 C ATOM 285 O LEU A 20 -3.925 -2.200 -3.634 1.00 0.00 O ATOM 286 CB LEU A 20 -5.697 -4.517 -2.244 1.00 0.00 C ATOM 287 CG LEU A 20 -5.546 -3.578 -1.050 1.00 0.00 C ATOM 288 CD1 LEU A 20 -6.800 -2.741 -0.871 1.00 0.00 C ATOM 289 CD2 LEU A 20 -5.241 -4.366 0.211 1.00 0.00 C ATOM 0 H LEU A 20 -6.247 -5.665 -4.435 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.357 -2.962 -3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.632 -5.068 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.891 -5.250 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.710 -2.905 -1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.675 -2.077 -0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.972 -2.147 -1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.654 -3.397 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.137 -3.681 1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.055 -5.063 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.312 -4.921 0.078 1.00 0.00 H new ATOM 301 N GLN A 21 -3.463 -4.224 -4.479 1.00 0.00 N ATOM 302 CA GLN A 21 -2.090 -3.873 -4.816 1.00 0.00 C ATOM 303 C GLN A 21 -2.074 -2.648 -5.723 1.00 0.00 C ATOM 304 O GLN A 21 -1.343 -1.688 -5.478 1.00 0.00 O ATOM 305 CB GLN A 21 -1.398 -5.049 -5.511 1.00 0.00 C ATOM 306 CG GLN A 21 -0.078 -5.446 -4.874 1.00 0.00 C ATOM 307 CD GLN A 21 0.417 -6.797 -5.352 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.741 -6.971 -6.527 1.00 0.00 O ATOM 309 NE2 GLN A 21 0.478 -7.761 -4.442 1.00 0.00 N ATOM 0 H GLN A 21 -3.729 -5.179 -4.717 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.550 -3.642 -3.897 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -2.068 -5.909 -5.503 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -1.224 -4.790 -6.555 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.672 -4.688 -5.099 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.194 -5.468 -3.790 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.199 -7.572 -3.479 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.804 -8.691 -4.705 1.00 0.00 H new ATOM 318 N ARG A 22 -2.901 -2.684 -6.760 1.00 0.00 N ATOM 319 CA ARG A 22 -3.006 -1.574 -7.696 1.00 0.00 C ATOM 320 C ARG A 22 -3.745 -0.398 -7.060 1.00 0.00 C ATOM 321 O ARG A 22 -3.426 0.763 -7.318 1.00 0.00 O ATOM 322 CB ARG A 22 -3.732 -2.021 -8.966 1.00 0.00 C ATOM 323 CG ARG A 22 -3.593 -1.044 -10.122 1.00 0.00 C ATOM 324 CD ARG A 22 -4.840 -1.028 -10.993 1.00 0.00 C ATOM 325 NE ARG A 22 -4.519 -1.184 -12.409 1.00 0.00 N ATOM 326 CZ ARG A 22 -5.401 -1.557 -13.333 1.00 0.00 C ATOM 327 NH1 ARG A 22 -6.659 -1.811 -12.995 1.00 0.00 N ATOM 328 NH2 ARG A 22 -5.025 -1.675 -14.599 1.00 0.00 N ATOM 0 H ARG A 22 -3.511 -3.473 -6.974 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.998 -1.250 -7.956 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.344 -2.992 -9.273 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.790 -2.157 -8.741 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.407 -0.043 -9.733 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.729 -1.316 -10.728 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.510 -1.830 -10.682 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.375 -0.090 -10.843 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.562 -0.996 -12.708 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.954 -1.721 -12.023 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.331 -2.097 -13.707 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.060 -1.480 -14.865 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.701 -1.961 -15.307 1.00 0.00 H new ATOM 342 N HIS A 23 -4.742 -0.711 -6.235 1.00 0.00 N ATOM 343 CA HIS A 23 -5.541 0.312 -5.568 1.00 0.00 C ATOM 344 C HIS A 23 -4.726 1.051 -4.507 1.00 0.00 C ATOM 345 O HIS A 23 -4.741 2.277 -4.446 1.00 0.00 O ATOM 346 CB HIS A 23 -6.786 -0.337 -4.942 1.00 0.00 C ATOM 347 CG HIS A 23 -7.393 0.433 -3.807 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.557 1.164 -3.928 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.000 0.568 -2.519 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.851 1.715 -2.763 1.00 0.00 C ATOM 351 NE2 HIS A 23 -7.923 1.368 -1.892 1.00 0.00 N ATOM 0 H HIS A 23 -5.016 -1.668 -6.013 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.853 1.048 -6.309 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.540 -0.467 -5.718 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.520 -1.332 -4.586 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.105 1.264 -4.783 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.123 0.128 -2.068 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.706 2.343 -2.559 1.00 0.00 H new ATOM 359 N LEU A 24 -4.025 0.299 -3.671 1.00 0.00 N ATOM 360 CA LEU A 24 -3.216 0.885 -2.609 1.00 0.00 C ATOM 361 C LEU A 24 -2.007 1.622 -3.167 1.00 0.00 C ATOM 362 O LEU A 24 -1.726 2.758 -2.786 1.00 0.00 O ATOM 363 CB LEU A 24 -2.757 -0.200 -1.631 1.00 0.00 C ATOM 364 CG LEU A 24 -3.313 -0.070 -0.214 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.321 -1.422 0.483 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.506 0.945 0.584 1.00 0.00 C ATOM 0 H LEU A 24 -3.999 -0.720 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.839 1.608 -2.082 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.045 -1.173 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.668 -0.185 -1.581 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.341 0.286 -0.277 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.720 -1.309 1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.945 -2.117 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.304 -1.810 0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.916 1.025 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.467 0.621 0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.557 1.917 0.093 1.00 0.00 H new ATOM 378 N LEU A 25 -1.283 0.960 -4.052 1.00 0.00 N ATOM 379 CA LEU A 25 -0.087 1.539 -4.643 1.00 0.00 C ATOM 380 C LEU A 25 -0.406 2.781 -5.473 1.00 0.00 C ATOM 381 O LEU A 25 0.280 3.797 -5.369 1.00 0.00 O ATOM 382 CB LEU A 25 0.579 0.486 -5.528 1.00 0.00 C ATOM 383 CG LEU A 25 2.060 0.696 -5.841 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.422 -0.086 -7.089 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.386 2.172 -6.026 1.00 0.00 C ATOM 0 H LEU A 25 -1.502 0.019 -4.379 1.00 0.00 H new ATOM 0 HA LEU A 25 0.582 1.847 -3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.467 -0.485 -5.046 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.034 0.439 -6.471 1.00 0.00 H new ATOM 0 HG LEU A 25 2.649 0.335 -4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.478 0.061 -7.317 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.230 -1.146 -6.923 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.818 0.265 -7.926 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.447 2.285 -6.247 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.798 2.574 -6.851 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.146 2.715 -5.112 1.00 0.00 H new ATOM 397 N LYS A 26 -1.435 2.697 -6.304 1.00 0.00 N ATOM 398 CA LYS A 26 -1.813 3.823 -7.149 1.00 0.00 C ATOM 399 C LYS A 26 -2.614 4.882 -6.391 1.00 0.00 C ATOM 400 O LYS A 26 -2.415 6.081 -6.587 1.00 0.00 O ATOM 401 CB LYS A 26 -2.622 3.328 -8.349 1.00 0.00 C ATOM 402 CG LYS A 26 -2.572 4.265 -9.545 1.00 0.00 C ATOM 403 CD LYS A 26 -1.525 3.824 -10.554 1.00 0.00 C ATOM 404 CE LYS A 26 -0.126 3.865 -9.960 1.00 0.00 C ATOM 405 NZ LYS A 26 0.913 3.487 -10.957 1.00 0.00 N ATOM 0 H LYS A 26 -2.020 1.868 -6.412 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.889 4.293 -7.488 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.249 2.349 -8.649 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.660 3.194 -8.046 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.550 4.297 -10.025 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.349 5.277 -9.207 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.748 2.812 -10.893 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.568 4.470 -11.431 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.079 4.867 -9.584 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.074 3.188 -9.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.852 3.528 -10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.733 2.521 -11.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.881 4.148 -11.759 1.00 0.00 H new ATOM 419 N ASP A 27 -3.547 4.432 -5.558 1.00 0.00 N ATOM 420 CA ASP A 27 -4.411 5.350 -4.808 1.00 0.00 C ATOM 421 C ASP A 27 -3.798 5.856 -3.501 1.00 0.00 C ATOM 422 O ASP A 27 -3.881 7.045 -3.196 1.00 0.00 O ATOM 423 CB ASP A 27 -5.758 4.688 -4.516 1.00 0.00 C ATOM 424 CG ASP A 27 -6.895 5.689 -4.462 1.00 0.00 C ATOM 425 OD1 ASP A 27 -6.693 6.787 -3.901 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.987 5.376 -4.981 1.00 0.00 O ATOM 0 H ASP A 27 -3.727 3.443 -5.383 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.541 6.223 -5.448 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.968 3.945 -5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.700 4.157 -3.566 1.00 0.00 H new ATOM 431 N HIS A 28 -3.223 4.955 -2.709 1.00 0.00 N ATOM 432 CA HIS A 28 -2.654 5.342 -1.418 1.00 0.00 C ATOM 433 C HIS A 28 -1.181 5.739 -1.515 1.00 0.00 C ATOM 434 O HIS A 28 -0.542 6.006 -0.497 1.00 0.00 O ATOM 435 CB HIS A 28 -2.829 4.215 -0.396 1.00 0.00 C ATOM 436 CG HIS A 28 -4.260 3.947 -0.036 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.016 4.797 0.745 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.075 2.915 -0.357 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.232 4.296 0.887 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.291 3.154 0.226 1.00 0.00 N ATOM 0 H HIS A 28 -3.138 3.963 -2.933 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.202 6.224 -1.086 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.387 3.302 -0.795 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.277 4.468 0.509 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.688 5.674 1.149 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.814 2.059 -0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.039 4.744 1.448 1.00 0.00 H new ATOM 448 N VAL A 29 -0.642 5.791 -2.728 1.00 0.00 N ATOM 449 CA VAL A 29 0.753 6.175 -2.912 1.00 0.00 C ATOM 450 C VAL A 29 0.933 6.984 -4.191 1.00 0.00 C ATOM 451 O VAL A 29 1.096 6.432 -5.279 1.00 0.00 O ATOM 452 CB VAL A 29 1.688 4.946 -2.920 1.00 0.00 C ATOM 453 CG1 VAL A 29 3.043 5.282 -3.531 1.00 0.00 C ATOM 454 CG2 VAL A 29 1.856 4.421 -1.506 1.00 0.00 C ATOM 0 H VAL A 29 -1.143 5.575 -3.590 1.00 0.00 H new ATOM 0 HA VAL A 29 1.028 6.800 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 29 1.233 4.172 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.677 4.395 -3.521 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.905 5.618 -4.559 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.518 6.073 -2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.516 3.554 -1.516 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.289 5.200 -0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.884 4.132 -1.107 1.00 0.00 H new ATOM 464 N SER A 30 0.901 8.301 -4.038 1.00 0.00 N ATOM 465 CA SER A 30 1.057 9.216 -5.158 1.00 0.00 C ATOM 466 C SER A 30 2.504 9.255 -5.646 1.00 0.00 C ATOM 467 O SER A 30 2.773 9.674 -6.771 1.00 0.00 O ATOM 468 CB SER A 30 0.609 10.615 -4.743 1.00 0.00 C ATOM 469 OG SER A 30 0.537 11.484 -5.861 1.00 0.00 O ATOM 0 H SER A 30 0.767 8.762 -3.138 1.00 0.00 H new ATOM 0 HA SER A 30 0.435 8.860 -5.980 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.366 10.559 -4.260 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.306 11.020 -4.009 1.00 0.00 H new ATOM 0 HG SER A 30 0.246 12.372 -5.567 1.00 0.00 H new ATOM 475 N GLN A 31 3.430 8.825 -4.791 1.00 0.00 N ATOM 476 CA GLN A 31 4.850 8.816 -5.132 1.00 0.00 C ATOM 477 C GLN A 31 5.107 8.005 -6.401 1.00 0.00 C ATOM 478 O GLN A 31 5.472 6.831 -6.336 1.00 0.00 O ATOM 479 CB GLN A 31 5.666 8.248 -3.968 1.00 0.00 C ATOM 480 CG GLN A 31 6.625 9.253 -3.352 1.00 0.00 C ATOM 481 CD GLN A 31 6.879 8.989 -1.880 1.00 0.00 C ATOM 482 OE1 GLN A 31 6.390 8.008 -1.320 1.00 0.00 O ATOM 483 NE2 GLN A 31 7.646 9.868 -1.246 1.00 0.00 N ATOM 0 H GLN A 31 3.221 8.478 -3.855 1.00 0.00 H new ATOM 0 HA GLN A 31 5.161 9.844 -5.319 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.984 7.889 -3.197 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.232 7.385 -4.319 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.572 9.224 -3.891 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.220 10.258 -3.473 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.030 10.667 -1.750 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.851 9.744 -0.254 1.00 0.00 H new ATOM 492 N ASP A 32 4.910 8.639 -7.551 1.00 0.00 N ATOM 493 CA ASP A 32 5.116 7.982 -8.837 1.00 0.00 C ATOM 494 C ASP A 32 6.567 8.101 -9.296 1.00 0.00 C ATOM 495 O ASP A 32 7.033 7.310 -10.116 1.00 0.00 O ATOM 496 CB ASP A 32 4.187 8.583 -9.893 1.00 0.00 C ATOM 497 CG ASP A 32 2.864 7.850 -9.985 1.00 0.00 C ATOM 498 OD1 ASP A 32 2.877 6.601 -10.013 1.00 0.00 O ATOM 499 OD2 ASP A 32 1.813 8.524 -10.029 1.00 0.00 O ATOM 0 H ASP A 32 4.607 9.611 -7.619 1.00 0.00 H new ATOM 0 HA ASP A 32 4.884 6.924 -8.711 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.003 9.631 -9.656 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.681 8.558 -10.864 1.00 0.00 H new ATOM 504 N PHE A 33 7.278 9.095 -8.769 1.00 0.00 N ATOM 505 CA PHE A 33 8.674 9.311 -9.140 1.00 0.00 C ATOM 506 C PHE A 33 9.292 10.472 -8.361 1.00 0.00 C ATOM 507 O PHE A 33 10.506 10.513 -8.159 1.00 0.00 O ATOM 508 CB PHE A 33 8.784 9.579 -10.643 1.00 0.00 C ATOM 509 CG PHE A 33 9.949 8.891 -11.294 1.00 0.00 C ATOM 510 CD1 PHE A 33 11.244 9.332 -11.072 1.00 0.00 C ATOM 511 CD2 PHE A 33 9.749 7.803 -12.129 1.00 0.00 C ATOM 512 CE1 PHE A 33 12.318 8.701 -11.670 1.00 0.00 C ATOM 513 CE2 PHE A 33 10.819 7.168 -12.730 1.00 0.00 C ATOM 514 CZ PHE A 33 12.105 7.618 -12.501 1.00 0.00 C ATOM 0 H PHE A 33 6.913 9.760 -8.087 1.00 0.00 H new ATOM 0 HA PHE A 33 9.226 8.405 -8.889 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.864 9.255 -11.129 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.870 10.653 -10.806 1.00 0.00 H new ATOM 0 HD1 PHE A 33 11.416 10.179 -10.424 1.00 0.00 H new ATOM 0 HD2 PHE A 33 8.746 7.448 -12.312 1.00 0.00 H new ATOM 0 HE1 PHE A 33 13.322 9.054 -11.488 1.00 0.00 H new ATOM 0 HE2 PHE A 33 10.650 6.321 -13.378 1.00 0.00 H new ATOM 0 HZ PHE A 33 12.943 7.124 -12.971 1.00 0.00 H new ATOM 524 N LYS A 34 8.454 11.417 -7.934 1.00 0.00 N ATOM 525 CA LYS A 34 8.916 12.585 -7.184 1.00 0.00 C ATOM 526 C LYS A 34 9.982 12.215 -6.153 1.00 0.00 C ATOM 527 O LYS A 34 10.926 12.972 -5.927 1.00 0.00 O ATOM 528 CB LYS A 34 7.736 13.264 -6.486 1.00 0.00 C ATOM 529 CG LYS A 34 6.865 12.304 -5.691 1.00 0.00 C ATOM 530 CD LYS A 34 5.394 12.682 -5.774 1.00 0.00 C ATOM 531 CE LYS A 34 4.889 13.255 -4.459 1.00 0.00 C ATOM 532 NZ LYS A 34 5.346 14.657 -4.251 1.00 0.00 N ATOM 0 H LYS A 34 7.447 11.396 -8.096 1.00 0.00 H new ATOM 0 HA LYS A 34 9.366 13.274 -7.898 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.116 14.036 -5.817 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.121 13.765 -7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.002 11.290 -6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.182 12.302 -4.648 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.250 13.413 -6.570 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.806 11.803 -6.038 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.800 13.222 -4.444 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.238 12.633 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.980 15.010 -3.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.386 14.685 -4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.992 15.256 -5.024 1.00 0.00 H new ATOM 546 N HIS A 35 9.826 11.052 -5.527 1.00 0.00 N ATOM 547 CA HIS A 35 10.781 10.598 -4.521 1.00 0.00 C ATOM 548 C HIS A 35 12.119 10.226 -5.163 1.00 0.00 C ATOM 549 O HIS A 35 12.179 9.346 -6.022 1.00 0.00 O ATOM 550 CB HIS A 35 10.219 9.400 -3.750 1.00 0.00 C ATOM 551 CG HIS A 35 9.745 8.279 -4.625 1.00 0.00 C ATOM 552 ND1 HIS A 35 9.750 8.138 -5.972 1.00 0.00 N flip ATOM 553 CD2 HIS A 35 9.181 7.124 -4.125 1.00 0.00 C flip ATOM 554 CE1 HIS A 35 9.195 6.915 -6.256 1.00 0.00 C flip ATOM 555 NE2 HIS A 35 8.861 6.323 -5.125 1.00 0.00 N flip ATOM 0 H HIS A 35 9.052 10.410 -5.697 1.00 0.00 H new ATOM 0 HA HIS A 35 10.950 11.419 -3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.988 9.021 -3.077 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.390 9.738 -3.129 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.025 6.908 -3.078 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.055 6.504 -7.245 1.00 0.00 H new ATOM 0 HE2 HIS A 35 8.429 5.403 -5.038 1.00 0.00 H new ATOM 564 N PRO A 36 13.219 10.891 -4.758 1.00 0.00 N ATOM 565 CA PRO A 36 14.552 10.616 -5.306 1.00 0.00 C ATOM 566 C PRO A 36 15.011 9.190 -5.019 1.00 0.00 C ATOM 567 O PRO A 36 15.465 8.481 -5.917 1.00 0.00 O ATOM 568 CB PRO A 36 15.462 11.621 -4.587 1.00 0.00 C ATOM 569 CG PRO A 36 14.545 12.663 -4.045 1.00 0.00 C ATOM 570 CD PRO A 36 13.254 11.959 -3.745 1.00 0.00 C ATOM 0 HA PRO A 36 14.567 10.714 -6.392 1.00 0.00 H new ATOM 0 HB2 PRO A 36 16.026 11.139 -3.788 1.00 0.00 H new ATOM 0 HB3 PRO A 36 16.189 12.055 -5.274 1.00 0.00 H new ATOM 0 HG2 PRO A 36 14.960 13.119 -3.146 1.00 0.00 H new ATOM 0 HG3 PRO A 36 14.394 13.465 -4.768 1.00 0.00 H new ATOM 0 HD2 PRO A 36 13.239 11.556 -2.732 1.00 0.00 H new ATOM 0 HD3 PRO A 36 12.398 12.629 -3.834 1.00 0.00 H new ATOM 578 N MET A 37 14.891 8.779 -3.761 1.00 0.00 N ATOM 579 CA MET A 37 15.295 7.438 -3.353 1.00 0.00 C ATOM 580 C MET A 37 14.956 7.191 -1.887 1.00 0.00 C ATOM 581 O MET A 37 15.710 6.539 -1.165 1.00 0.00 O ATOM 582 CB MET A 37 16.796 7.245 -3.582 1.00 0.00 C ATOM 583 CG MET A 37 17.241 5.793 -3.514 1.00 0.00 C ATOM 584 SD MET A 37 18.996 5.623 -3.135 1.00 0.00 S ATOM 585 CE MET A 37 18.952 4.321 -1.905 1.00 0.00 C ATOM 0 H MET A 37 14.517 9.355 -3.007 1.00 0.00 H new ATOM 0 HA MET A 37 14.746 6.718 -3.960 1.00 0.00 H new ATOM 0 HB2 MET A 37 17.061 7.652 -4.558 1.00 0.00 H new ATOM 0 HB3 MET A 37 17.346 7.820 -2.837 1.00 0.00 H new ATOM 0 HG2 MET A 37 16.657 5.273 -2.755 1.00 0.00 H new ATOM 0 HG3 MET A 37 17.030 5.307 -4.467 1.00 0.00 H new ATOM 0 HE1 MET A 37 19.966 4.102 -1.571 1.00 0.00 H new ATOM 0 HE2 MET A 37 18.352 4.644 -1.054 1.00 0.00 H new ATOM 0 HE3 MET A 37 18.511 3.424 -2.340 1.00 0.00 H new ATOM 595 N GLU A 38 13.815 7.717 -1.452 1.00 0.00 N ATOM 596 CA GLU A 38 13.376 7.553 -0.072 1.00 0.00 C ATOM 597 C GLU A 38 12.552 6.275 0.088 1.00 0.00 C ATOM 598 O GLU A 38 11.577 6.065 -0.634 1.00 0.00 O ATOM 599 CB GLU A 38 12.549 8.763 0.368 1.00 0.00 C ATOM 600 CG GLU A 38 13.220 10.096 0.080 1.00 0.00 C ATOM 601 CD GLU A 38 12.548 11.253 0.793 1.00 0.00 C ATOM 602 OE1 GLU A 38 11.304 11.243 0.899 1.00 0.00 O ATOM 603 OE2 GLU A 38 13.266 12.170 1.245 1.00 0.00 O ATOM 0 H GLU A 38 13.179 8.260 -2.036 1.00 0.00 H new ATOM 0 HA GLU A 38 14.261 7.476 0.559 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.583 8.735 -0.137 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.352 8.688 1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.266 10.045 0.383 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.208 10.280 -0.994 1.00 0.00 H new ATOM 610 N PRO A 39 12.930 5.399 1.039 1.00 0.00 N ATOM 611 CA PRO A 39 12.212 4.143 1.279 1.00 0.00 C ATOM 612 C PRO A 39 10.732 4.372 1.566 1.00 0.00 C ATOM 613 O PRO A 39 10.353 5.389 2.147 1.00 0.00 O ATOM 614 CB PRO A 39 12.908 3.556 2.511 1.00 0.00 C ATOM 615 CG PRO A 39 14.258 4.185 2.524 1.00 0.00 C ATOM 616 CD PRO A 39 14.079 5.561 1.949 1.00 0.00 C ATOM 0 HA PRO A 39 12.240 3.488 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.357 3.785 3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 39 12.979 2.470 2.445 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.656 4.234 3.538 1.00 0.00 H new ATOM 0 HG3 PRO A 39 14.965 3.604 1.932 1.00 0.00 H new ATOM 0 HD2 PRO A 39 13.877 6.299 2.726 1.00 0.00 H new ATOM 0 HD3 PRO A 39 14.970 5.894 1.417 1.00 0.00 H new ATOM 624 N LEU A 40 9.899 3.422 1.153 1.00 0.00 N ATOM 625 CA LEU A 40 8.461 3.524 1.367 1.00 0.00 C ATOM 626 C LEU A 40 8.049 2.833 2.661 1.00 0.00 C ATOM 627 O LEU A 40 8.348 1.659 2.873 1.00 0.00 O ATOM 628 CB LEU A 40 7.702 2.908 0.193 1.00 0.00 C ATOM 629 CG LEU A 40 6.328 3.520 -0.088 1.00 0.00 C ATOM 630 CD1 LEU A 40 5.355 3.176 1.028 1.00 0.00 C ATOM 631 CD2 LEU A 40 6.441 5.029 -0.254 1.00 0.00 C ATOM 0 H LEU A 40 10.195 2.574 0.669 1.00 0.00 H new ATOM 0 HA LEU A 40 8.210 4.582 1.442 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.314 3.002 -0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.575 1.842 0.382 1.00 0.00 H new ATOM 0 HG LEU A 40 5.946 3.100 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.383 3.619 0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.252 2.093 1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.731 3.569 1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.455 5.448 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.843 5.466 0.660 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.106 5.255 -1.088 1.00 0.00 H new ATOM 643 N ALA A 41 7.358 3.571 3.518 1.00 0.00 N ATOM 644 CA ALA A 41 6.895 3.041 4.794 1.00 0.00 C ATOM 645 C ALA A 41 5.399 2.763 4.754 1.00 0.00 C ATOM 646 O ALA A 41 4.661 3.416 4.017 1.00 0.00 O ATOM 647 CB ALA A 41 7.228 4.007 5.920 1.00 0.00 C ATOM 0 H ALA A 41 7.104 4.545 3.352 1.00 0.00 H new ATOM 0 HA ALA A 41 7.410 2.099 4.980 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.876 3.597 6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.307 4.153 5.967 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.740 4.964 5.735 1.00 0.00 H new ATOM 653 N CYS A 42 4.948 1.795 5.549 1.00 0.00 N ATOM 654 CA CYS A 42 3.531 1.459 5.584 1.00 0.00 C ATOM 655 C CYS A 42 2.735 2.673 6.032 1.00 0.00 C ATOM 656 O CYS A 42 3.190 3.453 6.869 1.00 0.00 O ATOM 657 CB CYS A 42 3.262 0.286 6.525 1.00 0.00 C ATOM 658 SG CYS A 42 1.918 -0.799 5.982 1.00 0.00 S ATOM 0 H CYS A 42 5.536 1.238 6.169 1.00 0.00 H new ATOM 0 HA CYS A 42 3.223 1.163 4.581 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.174 -0.303 6.624 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.024 0.675 7.515 1.00 0.00 H new ATOM 663 N ASN A 43 1.568 2.852 5.440 1.00 0.00 N ATOM 664 CA ASN A 43 0.732 4.000 5.742 1.00 0.00 C ATOM 665 C ASN A 43 -0.498 3.614 6.555 1.00 0.00 C ATOM 666 O ASN A 43 -1.571 4.195 6.389 1.00 0.00 O ATOM 667 CB ASN A 43 0.329 4.675 4.433 1.00 0.00 C ATOM 668 CG ASN A 43 1.541 5.093 3.618 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.325 4.116 3.153 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 1.774 6.283 3.404 1.00 0.00 N flip ATOM 0 H ASN A 43 1.177 2.215 4.746 1.00 0.00 H new ATOM 0 HA ASN A 43 1.304 4.695 6.356 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.286 3.993 3.846 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.284 5.550 4.649 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.151 7.000 3.776 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.590 6.552 2.854 1.00 0.00 H new ATOM 677 N TRP A 44 -0.335 2.642 7.446 1.00 0.00 N ATOM 678 CA TRP A 44 -1.433 2.197 8.294 1.00 0.00 C ATOM 679 C TRP A 44 -1.404 2.916 9.639 1.00 0.00 C ATOM 680 O TRP A 44 -0.341 3.280 10.141 1.00 0.00 O ATOM 681 CB TRP A 44 -1.386 0.684 8.494 1.00 0.00 C ATOM 682 CG TRP A 44 -2.526 -0.026 7.833 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.763 -0.264 8.358 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.534 -0.582 6.517 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.539 -0.940 7.447 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.805 -1.147 6.308 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.586 -0.657 5.495 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -4.150 -1.780 5.117 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.929 -1.283 4.314 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.202 -1.838 4.132 1.00 0.00 C ATOM 0 H TRP A 44 0.545 2.149 7.599 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.368 2.446 7.793 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.446 0.299 8.098 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.397 0.463 9.561 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -4.085 0.035 9.345 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.503 -1.239 7.594 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.602 -0.233 5.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.131 -2.210 4.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.203 -1.346 3.516 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.440 -2.321 3.196 1.00 0.00 H new ATOM 701 N GLU A 45 -2.584 3.127 10.206 1.00 0.00 N ATOM 702 CA GLU A 45 -2.718 3.817 11.484 1.00 0.00 C ATOM 703 C GLU A 45 -1.858 3.187 12.580 1.00 0.00 C ATOM 704 O GLU A 45 -1.134 3.889 13.286 1.00 0.00 O ATOM 705 CB GLU A 45 -4.184 3.828 11.924 1.00 0.00 C ATOM 706 CG GLU A 45 -4.903 2.505 11.698 1.00 0.00 C ATOM 707 CD GLU A 45 -5.413 1.889 12.987 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.403 2.410 13.542 1.00 0.00 O ATOM 709 OE2 GLU A 45 -4.823 0.886 13.439 1.00 0.00 O ATOM 0 H GLU A 45 -3.470 2.828 9.798 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.365 4.838 11.335 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.234 4.082 12.983 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.710 4.614 11.383 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.741 2.663 11.019 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.224 1.806 11.210 1.00 0.00 H new ATOM 716 N ASP A 46 -1.959 1.870 12.743 1.00 0.00 N ATOM 717 CA ASP A 46 -1.204 1.176 13.785 1.00 0.00 C ATOM 718 C ASP A 46 0.037 0.468 13.243 1.00 0.00 C ATOM 719 O ASP A 46 0.999 0.249 13.980 1.00 0.00 O ATOM 720 CB ASP A 46 -2.104 0.164 14.496 1.00 0.00 C ATOM 721 CG ASP A 46 -2.779 0.750 15.720 1.00 0.00 C ATOM 722 OD1 ASP A 46 -3.165 1.937 15.674 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.923 0.022 16.725 1.00 0.00 O ATOM 0 H ASP A 46 -2.551 1.266 12.173 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.862 1.935 14.489 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.864 -0.193 13.801 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.511 -0.701 14.791 1.00 0.00 H new ATOM 728 N CYS A 47 0.017 0.095 11.968 1.00 0.00 N ATOM 729 CA CYS A 47 1.153 -0.604 11.373 1.00 0.00 C ATOM 730 C CYS A 47 2.382 0.292 11.283 1.00 0.00 C ATOM 731 O CYS A 47 2.302 1.439 10.844 1.00 0.00 O ATOM 732 CB CYS A 47 0.805 -1.132 9.981 1.00 0.00 C ATOM 733 SG CYS A 47 1.880 -2.474 9.422 1.00 0.00 S ATOM 0 H CYS A 47 -0.763 0.262 11.332 1.00 0.00 H new ATOM 0 HA CYS A 47 1.385 -1.444 12.028 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.227 -1.482 9.983 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.862 -0.311 9.266 1.00 0.00 H new ATOM 738 N ASP A 48 3.524 -0.255 11.687 1.00 0.00 N ATOM 739 CA ASP A 48 4.787 0.471 11.641 1.00 0.00 C ATOM 740 C ASP A 48 5.731 -0.174 10.627 1.00 0.00 C ATOM 741 O ASP A 48 6.946 0.015 10.683 1.00 0.00 O ATOM 742 CB ASP A 48 5.440 0.496 13.024 1.00 0.00 C ATOM 743 CG ASP A 48 5.075 1.739 13.813 1.00 0.00 C ATOM 744 OD1 ASP A 48 3.876 1.924 14.108 1.00 0.00 O ATOM 745 OD2 ASP A 48 5.989 2.526 14.136 1.00 0.00 O ATOM 0 H ASP A 48 3.600 -1.204 12.052 1.00 0.00 H new ATOM 0 HA ASP A 48 4.585 1.497 11.332 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.135 -0.389 13.583 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.523 0.445 12.912 1.00 0.00 H new ATOM 750 N PHE A 49 5.154 -0.939 9.703 1.00 0.00 N ATOM 751 CA PHE A 49 5.923 -1.623 8.671 1.00 0.00 C ATOM 752 C PHE A 49 6.619 -0.627 7.748 1.00 0.00 C ATOM 753 O PHE A 49 6.073 0.426 7.423 1.00 0.00 O ATOM 754 CB PHE A 49 5.027 -2.557 7.856 1.00 0.00 C ATOM 755 CG PHE A 49 5.682 -3.044 6.597 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.681 -2.257 5.461 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.313 -4.277 6.556 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.293 -2.685 4.306 1.00 0.00 C ATOM 759 CE2 PHE A 49 6.927 -4.713 5.398 1.00 0.00 C ATOM 760 CZ PHE A 49 6.916 -3.914 4.271 1.00 0.00 C ATOM 0 H PHE A 49 4.148 -1.100 9.650 1.00 0.00 H new ATOM 0 HA PHE A 49 6.688 -2.218 9.171 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.750 -3.414 8.470 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.104 -2.036 7.601 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.193 -1.294 5.480 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.325 -4.902 7.437 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.285 -2.058 3.427 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.415 -5.676 5.374 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.395 -4.252 3.364 1.00 0.00 H new ATOM 770 N LEU A 50 7.833 -0.973 7.334 1.00 0.00 N ATOM 771 CA LEU A 50 8.617 -0.120 6.448 1.00 0.00 C ATOM 772 C LEU A 50 9.250 -0.933 5.322 1.00 0.00 C ATOM 773 O LEU A 50 9.751 -2.035 5.545 1.00 0.00 O ATOM 774 CB LEU A 50 9.709 0.607 7.245 1.00 0.00 C ATOM 775 CG LEU A 50 10.870 1.186 6.421 1.00 0.00 C ATOM 776 CD1 LEU A 50 11.833 0.090 5.989 1.00 0.00 C ATOM 777 CD2 LEU A 50 10.350 1.955 5.216 1.00 0.00 C ATOM 0 H LEU A 50 8.297 -1.842 7.599 1.00 0.00 H new ATOM 0 HA LEU A 50 7.945 0.615 6.004 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.244 1.420 7.803 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.120 -0.088 7.978 1.00 0.00 H new ATOM 0 HG LEU A 50 11.417 1.882 7.057 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.645 0.527 5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 50 12.243 -0.403 6.871 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.302 -0.641 5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 50 11.191 2.355 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.769 1.286 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 50 9.717 2.776 5.554 1.00 0.00 H new ATOM 789 N GLY A 51 9.236 -0.375 4.116 1.00 0.00 N ATOM 790 CA GLY A 51 9.824 -1.053 2.980 1.00 0.00 C ATOM 791 C GLY A 51 10.786 -0.168 2.205 1.00 0.00 C ATOM 792 O GLY A 51 10.656 1.056 2.208 1.00 0.00 O ATOM 0 H GLY A 51 8.827 0.536 3.907 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.352 -1.942 3.325 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.031 -1.392 2.314 1.00 0.00 H new ATOM 796 N ASP A 52 11.759 -0.789 1.544 1.00 0.00 N ATOM 797 CA ASP A 52 12.753 -0.049 0.769 1.00 0.00 C ATOM 798 C ASP A 52 12.154 0.514 -0.517 1.00 0.00 C ATOM 799 O ASP A 52 12.563 1.575 -0.989 1.00 0.00 O ATOM 800 CB ASP A 52 13.942 -0.952 0.437 1.00 0.00 C ATOM 801 CG ASP A 52 13.525 -2.204 -0.310 1.00 0.00 C ATOM 802 OD1 ASP A 52 13.250 -3.227 0.353 1.00 0.00 O ATOM 803 OD2 ASP A 52 13.474 -2.162 -1.557 1.00 0.00 O ATOM 0 H ASP A 52 11.881 -1.802 1.529 1.00 0.00 H new ATOM 0 HA ASP A 52 13.093 0.789 1.378 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.661 -0.396 -0.165 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.449 -1.234 1.360 1.00 0.00 H new ATOM 808 N ASP A 53 11.187 -0.200 -1.082 1.00 0.00 N ATOM 809 CA ASP A 53 10.538 0.233 -2.315 1.00 0.00 C ATOM 810 C ASP A 53 9.037 -0.018 -2.252 1.00 0.00 C ATOM 811 O ASP A 53 8.577 -0.875 -1.500 1.00 0.00 O ATOM 812 CB ASP A 53 11.141 -0.496 -3.518 1.00 0.00 C ATOM 813 CG ASP A 53 12.276 0.280 -4.155 1.00 0.00 C ATOM 814 OD1 ASP A 53 12.019 1.015 -5.131 1.00 0.00 O ATOM 815 OD2 ASP A 53 13.423 0.155 -3.676 1.00 0.00 O ATOM 0 H ASP A 53 10.835 -1.081 -0.707 1.00 0.00 H new ATOM 0 HA ASP A 53 10.705 1.304 -2.430 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.505 -1.473 -3.202 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.363 -0.671 -4.261 1.00 0.00 H new ATOM 820 N THR A 54 8.278 0.730 -3.049 1.00 0.00 N ATOM 821 CA THR A 54 6.824 0.587 -3.078 1.00 0.00 C ATOM 822 C THR A 54 6.427 -0.865 -3.319 1.00 0.00 C ATOM 823 O THR A 54 5.460 -1.361 -2.741 1.00 0.00 O ATOM 824 CB THR A 54 6.226 1.478 -4.168 1.00 0.00 C ATOM 825 OG1 THR A 54 6.747 1.133 -5.440 1.00 0.00 O ATOM 826 CG2 THR A 54 6.490 2.952 -3.949 1.00 0.00 C ATOM 0 H THR A 54 8.645 1.440 -3.683 1.00 0.00 H new ATOM 0 HA THR A 54 6.433 0.897 -2.109 1.00 0.00 H new ATOM 0 HB THR A 54 5.150 1.307 -4.122 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.351 1.713 -6.124 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.039 3.527 -4.758 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.057 3.262 -2.998 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.565 3.131 -3.933 1.00 0.00 H new ATOM 834 N ALA A 55 7.181 -1.540 -4.174 1.00 0.00 N ATOM 835 CA ALA A 55 6.919 -2.936 -4.488 1.00 0.00 C ATOM 836 C ALA A 55 7.196 -3.840 -3.291 1.00 0.00 C ATOM 837 O ALA A 55 6.504 -4.837 -3.080 1.00 0.00 O ATOM 838 CB ALA A 55 7.740 -3.375 -5.691 1.00 0.00 C ATOM 0 H ALA A 55 7.982 -1.141 -4.664 1.00 0.00 H new ATOM 0 HA ALA A 55 5.861 -3.028 -4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.531 -4.422 -5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.477 -2.763 -6.554 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.801 -3.255 -5.471 1.00 0.00 H new ATOM 844 N SER A 56 8.214 -3.491 -2.514 1.00 0.00 N ATOM 845 CA SER A 56 8.580 -4.276 -1.343 1.00 0.00 C ATOM 846 C SER A 56 7.548 -4.093 -0.245 1.00 0.00 C ATOM 847 O SER A 56 7.140 -5.053 0.409 1.00 0.00 O ATOM 848 CB SER A 56 9.964 -3.868 -0.836 1.00 0.00 C ATOM 849 OG SER A 56 10.980 -4.293 -1.728 1.00 0.00 O ATOM 0 H SER A 56 8.799 -2.671 -2.674 1.00 0.00 H new ATOM 0 HA SER A 56 8.610 -5.328 -1.628 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.007 -2.785 -0.720 1.00 0.00 H new ATOM 0 HB3 SER A 56 10.136 -4.301 0.149 1.00 0.00 H new ATOM 0 HG SER A 56 11.725 -3.657 -1.702 1.00 0.00 H new ATOM 855 N ILE A 57 7.121 -2.852 -0.053 1.00 0.00 N ATOM 856 CA ILE A 57 6.125 -2.548 0.965 1.00 0.00 C ATOM 857 C ILE A 57 4.768 -3.134 0.573 1.00 0.00 C ATOM 858 O ILE A 57 4.116 -3.792 1.383 1.00 0.00 O ATOM 859 CB ILE A 57 5.980 -1.016 1.226 1.00 0.00 C ATOM 860 CG1 ILE A 57 4.534 -0.651 1.529 1.00 0.00 C ATOM 861 CG2 ILE A 57 6.464 -0.204 0.042 1.00 0.00 C ATOM 862 CD1 ILE A 57 4.022 -1.225 2.829 1.00 0.00 C ATOM 0 H ILE A 57 7.446 -2.045 -0.585 1.00 0.00 H new ATOM 0 HA ILE A 57 6.473 -3.006 1.891 1.00 0.00 H new ATOM 0 HB ILE A 57 6.600 -0.779 2.090 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.442 0.435 1.560 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.902 -1.001 0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.349 0.858 0.258 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.515 -0.424 -0.145 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.877 -0.461 -0.840 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.985 -0.922 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 57 4.081 -2.313 2.795 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.630 -0.854 3.655 1.00 0.00 H new ATOM 874 N VAL A 58 4.349 -2.904 -0.674 1.00 0.00 N ATOM 875 CA VAL A 58 3.069 -3.423 -1.143 1.00 0.00 C ATOM 876 C VAL A 58 3.019 -4.926 -0.949 1.00 0.00 C ATOM 877 O VAL A 58 1.974 -5.489 -0.621 1.00 0.00 O ATOM 878 CB VAL A 58 2.805 -3.085 -2.623 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.858 -3.714 -3.515 1.00 0.00 C ATOM 880 CG2 VAL A 58 1.412 -3.542 -3.029 1.00 0.00 C ATOM 0 H VAL A 58 4.872 -2.368 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 58 2.290 -2.942 -0.552 1.00 0.00 H new ATOM 0 HB VAL A 58 2.863 -2.003 -2.745 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.651 -3.462 -4.555 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.842 -3.336 -3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.838 -4.797 -3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.240 -3.297 -4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.328 -4.620 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.669 -3.037 -2.411 1.00 0.00 H new ATOM 890 N ASN A 59 4.169 -5.571 -1.115 1.00 0.00 N ATOM 891 CA ASN A 59 4.259 -7.005 -0.915 1.00 0.00 C ATOM 892 C ASN A 59 3.822 -7.326 0.506 1.00 0.00 C ATOM 893 O ASN A 59 3.113 -8.300 0.748 1.00 0.00 O ATOM 894 CB ASN A 59 5.689 -7.495 -1.158 1.00 0.00 C ATOM 895 CG ASN A 59 5.856 -8.971 -0.851 1.00 0.00 C ATOM 896 OD1 ASN A 59 5.909 -9.306 0.433 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 5.936 -9.801 -1.757 1.00 0.00 N flip ATOM 0 H ASN A 59 5.044 -5.123 -1.386 1.00 0.00 H new ATOM 0 HA ASN A 59 3.608 -7.514 -1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 59 5.962 -7.310 -2.197 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.377 -6.918 -0.540 1.00 0.00 H new ATOM 0 HD21 ASN A 59 5.891 -9.499 -2.730 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.048 -10.790 -1.534 1.00 0.00 H new ATOM 904 N HIS A 60 4.230 -6.475 1.442 1.00 0.00 N ATOM 905 CA HIS A 60 3.853 -6.646 2.835 1.00 0.00 C ATOM 906 C HIS A 60 2.372 -6.335 3.005 1.00 0.00 C ATOM 907 O HIS A 60 1.665 -6.995 3.763 1.00 0.00 O ATOM 908 CB HIS A 60 4.697 -5.737 3.735 1.00 0.00 C ATOM 909 CG HIS A 60 3.969 -5.243 4.953 1.00 0.00 C ATOM 910 ND1 HIS A 60 3.849 -5.981 6.113 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.257 -4.110 5.158 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.086 -5.326 6.972 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.715 -4.189 6.412 1.00 0.00 N ATOM 0 H HIS A 60 4.820 -5.663 1.259 1.00 0.00 H new ATOM 0 HA HIS A 60 4.036 -7.680 3.128 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.588 -6.280 4.051 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.036 -4.880 3.154 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.281 -6.889 6.281 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.139 -3.294 4.460 1.00 0.00 H new ATOM 0 HE1 HIS A 60 2.813 -5.663 7.961 1.00 0.00 H new ATOM 921 N ILE A 61 1.922 -5.304 2.299 1.00 0.00 N ATOM 922 CA ILE A 61 0.537 -4.868 2.367 1.00 0.00 C ATOM 923 C ILE A 61 -0.424 -5.964 1.933 1.00 0.00 C ATOM 924 O ILE A 61 -1.454 -6.183 2.563 1.00 0.00 O ATOM 925 CB ILE A 61 0.302 -3.615 1.503 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.383 -2.565 1.803 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.099 -3.068 1.751 1.00 0.00 C ATOM 928 CD1 ILE A 61 1.033 -1.160 1.353 1.00 0.00 C ATOM 0 H ILE A 61 2.504 -4.752 1.669 1.00 0.00 H new ATOM 0 HA ILE A 61 0.340 -4.626 3.411 1.00 0.00 H new ATOM 0 HB ILE A 61 0.374 -3.878 0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.573 -2.553 2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.311 -2.868 1.318 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.258 -2.182 1.136 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.837 -3.827 1.491 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.205 -2.804 2.803 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.850 -0.484 1.604 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.873 -1.152 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.124 -0.833 1.857 1.00 0.00 H new ATOM 940 N ASN A 62 -0.092 -6.648 0.854 1.00 0.00 N ATOM 941 CA ASN A 62 -0.946 -7.717 0.353 1.00 0.00 C ATOM 942 C ASN A 62 -1.006 -8.889 1.342 1.00 0.00 C ATOM 943 O ASN A 62 -2.059 -9.495 1.536 1.00 0.00 O ATOM 944 CB ASN A 62 -0.457 -8.188 -1.026 1.00 0.00 C ATOM 945 CG ASN A 62 0.192 -9.556 -0.979 1.00 0.00 C ATOM 946 OD1 ASN A 62 -0.328 -10.527 -1.528 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.336 -9.631 -0.320 1.00 0.00 N ATOM 0 H ASN A 62 0.755 -6.487 0.309 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.957 -7.324 0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.300 -8.214 -1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.257 -7.465 -1.421 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.827 -10.522 -0.250 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.727 -8.798 0.119 1.00 0.00 H new ATOM 954 N ALA A 63 0.139 -9.214 1.945 1.00 0.00 N ATOM 955 CA ALA A 63 0.228 -10.323 2.890 1.00 0.00 C ATOM 956 C ALA A 63 -0.276 -9.944 4.276 1.00 0.00 C ATOM 957 O ALA A 63 -0.980 -10.715 4.927 1.00 0.00 O ATOM 958 CB ALA A 63 1.664 -10.818 2.975 1.00 0.00 C ATOM 0 H ALA A 63 1.019 -8.721 1.793 1.00 0.00 H new ATOM 0 HA ALA A 63 -0.416 -11.120 2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 63 1.722 -11.645 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 63 1.991 -11.157 1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.309 -10.007 3.312 1.00 0.00 H new ATOM 964 N GLN A 64 0.116 -8.762 4.730 1.00 0.00 N ATOM 965 CA GLN A 64 -0.265 -8.284 6.051 1.00 0.00 C ATOM 966 C GLN A 64 -1.539 -7.448 6.012 1.00 0.00 C ATOM 967 O GLN A 64 -2.136 -7.171 7.052 1.00 0.00 O ATOM 968 CB GLN A 64 0.880 -7.474 6.655 1.00 0.00 C ATOM 969 CG GLN A 64 2.059 -8.330 7.085 1.00 0.00 C ATOM 970 CD GLN A 64 2.767 -8.982 5.913 1.00 0.00 C ATOM 971 OE1 GLN A 64 3.443 -8.315 5.132 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.615 -10.295 5.787 1.00 0.00 N ATOM 0 H GLN A 64 0.700 -8.114 4.201 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.469 -9.154 6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.220 -6.739 5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.509 -6.920 7.517 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.769 -7.713 7.636 1.00 0.00 H new ATOM 0 HG3 GLN A 64 1.711 -9.103 7.770 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.045 -10.809 6.458 1.00 0.00 H new ATOM 0 HE22 GLN A 64 3.069 -10.790 5.019 1.00 0.00 H new ATOM 981 N HIS A 65 -1.963 -7.055 4.816 1.00 0.00 N ATOM 982 CA HIS A 65 -3.181 -6.261 4.678 1.00 0.00 C ATOM 983 C HIS A 65 -3.988 -6.717 3.467 1.00 0.00 C ATOM 984 O HIS A 65 -3.518 -7.625 2.751 1.00 0.00 O ATOM 985 CB HIS A 65 -2.863 -4.764 4.552 1.00 0.00 C ATOM 986 CG HIS A 65 -1.957 -4.223 5.621 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.368 -3.978 6.916 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.657 -3.854 5.569 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.355 -3.480 7.611 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.306 -3.397 6.812 1.00 0.00 N ATOM 991 OXT HIS A 65 -5.085 -6.162 3.245 1.00 0.00 O ATOM 0 H HIS A 65 -1.490 -7.269 3.938 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.772 -6.414 5.581 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.403 -4.585 3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.798 -4.205 4.570 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.304 -4.153 7.281 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -0.012 -3.910 4.704 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.382 -3.192 8.651 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -7.834 1.899 0.033 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.557 -2.748 7.165 1.00 0.00 ZN