USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot -90:sc= 0.0291 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -5.73! C(o=-7.7!,f=-5.7!) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.44 K(o=-1.8,f=-4.1!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.331 X(o=-1.8,f=-1.3) USER MOD Single : A 1 LEU N :NH3+ 170:sc= -0.0622 (180deg=-0.131) USER MOD Single : A 5 SER OG : rot 180:sc= -0.556 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 130:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.181 F(o=-0.78,f=-0.18) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -39:sc= 0.979 USER MOD Single : A 31 TYR OH : rot 117:sc= -0.24 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4.61 K(o=-4.6,f=-9.4!) USER MOD Single : A 44 SER OG : rot 99:sc= -0.321 USER MOD Single : A 45 ASN : amide:sc= -0.238 K(o=-0.24,f=-1.8!) USER MOD Single : A 47 THR OG1 : rot 99:sc= 0.155 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.559 11.804 -6.302 1.00 0.00 N ATOM 2 CA LEU A 1 -5.687 13.250 -6.558 1.00 0.00 C ATOM 3 C LEU A 1 -5.215 14.032 -5.342 1.00 0.00 C ATOM 4 O LEU A 1 -5.814 13.968 -4.269 1.00 0.00 O ATOM 5 CB LEU A 1 -7.144 13.516 -6.956 1.00 0.00 C ATOM 6 CG LEU A 1 -7.386 14.565 -8.029 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.902 15.914 -7.510 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.658 14.207 -9.318 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.036 11.274 -7.059 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.552 11.544 -6.278 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.999 11.573 -5.388 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.052 13.587 -7.378 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.579 12.576 -7.297 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.690 13.814 -6.061 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.452 14.610 -8.252 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.069 16.677 -8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -7.452 16.175 -6.606 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.838 15.856 -7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.848 14.974 -10.069 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.587 14.145 -9.126 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.017 13.245 -9.683 1.00 0.00 H new ATOM 22 N ALA A 2 -4.215 14.883 -5.561 1.00 0.00 N ATOM 23 CA ALA A 2 -3.777 15.825 -4.540 1.00 0.00 C ATOM 24 C ALA A 2 -3.275 15.079 -3.308 1.00 0.00 C ATOM 25 O ALA A 2 -3.101 15.666 -2.239 1.00 0.00 O ATOM 26 CB ALA A 2 -4.911 16.780 -4.178 1.00 0.00 C ATOM 0 H ALA A 2 -3.695 14.938 -6.437 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.951 16.415 -4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -4.569 17.478 -3.414 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.217 17.334 -5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.758 16.211 -3.796 1.00 0.00 H new ATOM 32 N ALA A 3 -2.843 13.841 -3.531 1.00 0.00 N ATOM 33 CA ALA A 3 -2.138 13.083 -2.504 1.00 0.00 C ATOM 34 C ALA A 3 -1.640 11.759 -3.072 1.00 0.00 C ATOM 35 O ALA A 3 -1.553 10.753 -2.368 1.00 0.00 O ATOM 36 CB ALA A 3 -3.044 12.864 -1.296 1.00 0.00 C ATOM 0 H ALA A 3 -2.969 13.343 -4.412 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.269 13.653 -2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.506 12.297 -0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.343 13.829 -0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.931 12.310 -1.602 1.00 0.00 H new ATOM 42 N VAL A 4 -1.066 11.843 -4.274 1.00 0.00 N ATOM 43 CA VAL A 4 -0.578 10.653 -4.959 1.00 0.00 C ATOM 44 C VAL A 4 0.875 10.381 -4.580 1.00 0.00 C ATOM 45 O VAL A 4 1.779 10.538 -5.402 1.00 0.00 O ATOM 46 CB VAL A 4 -0.800 10.778 -6.480 1.00 0.00 C ATOM 47 CG1 VAL A 4 -0.210 12.061 -7.053 1.00 0.00 C ATOM 48 CG2 VAL A 4 -0.276 9.560 -7.225 1.00 0.00 C ATOM 0 H VAL A 4 -0.930 12.715 -4.786 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.150 9.783 -4.635 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.879 10.827 -6.628 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.394 12.098 -8.127 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.677 12.922 -6.574 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.864 12.082 -6.868 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.450 9.684 -8.294 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.793 9.453 -7.042 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.795 8.668 -6.874 1.00 0.00 H new ATOM 58 N SER A 5 1.047 9.710 -3.442 1.00 0.00 N ATOM 59 CA SER A 5 2.345 9.177 -3.057 1.00 0.00 C ATOM 60 C SER A 5 2.180 8.065 -2.028 1.00 0.00 C ATOM 61 O SER A 5 1.380 8.166 -1.101 1.00 0.00 O ATOM 62 CB SER A 5 3.268 10.274 -2.540 1.00 0.00 C ATOM 63 OG SER A 5 2.846 11.554 -2.973 1.00 0.00 O ATOM 0 H SER A 5 0.300 9.524 -2.772 1.00 0.00 H new ATOM 0 HA SER A 5 2.813 8.754 -3.946 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.292 10.247 -1.451 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.285 10.089 -2.886 1.00 0.00 H new ATOM 0 HG SER A 5 3.457 12.236 -2.624 1.00 0.00 H new ATOM 69 N VAL A 6 3.084 7.087 -2.102 1.00 0.00 N ATOM 70 CA VAL A 6 3.010 5.930 -1.220 1.00 0.00 C ATOM 71 C VAL A 6 4.418 5.447 -0.872 1.00 0.00 C ATOM 72 O VAL A 6 5.056 4.751 -1.664 1.00 0.00 O ATOM 73 CB VAL A 6 2.124 4.827 -1.828 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.725 3.767 -0.808 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.897 5.400 -2.520 1.00 0.00 C ATOM 0 H VAL A 6 3.866 7.075 -2.757 1.00 0.00 H new ATOM 0 HA VAL A 6 2.530 6.218 -0.285 1.00 0.00 H new ATOM 0 HB VAL A 6 2.736 4.334 -2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.101 3.014 -1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.621 3.293 -0.406 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.167 4.235 0.003 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.300 4.587 -2.934 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.300 5.958 -1.799 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.210 6.066 -3.324 1.00 0.00 H new ATOM 85 N ASP A 7 4.781 5.618 0.396 1.00 0.00 N ATOM 86 CA ASP A 7 5.972 4.978 0.939 1.00 0.00 C ATOM 87 C ASP A 7 5.780 3.468 1.006 1.00 0.00 C ATOM 88 O ASP A 7 4.860 2.968 1.648 1.00 0.00 O ATOM 89 CB ASP A 7 6.399 5.615 2.260 1.00 0.00 C ATOM 90 CG ASP A 7 7.890 5.514 2.520 1.00 0.00 C ATOM 91 OD1 ASP A 7 8.641 5.931 1.610 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.317 5.104 3.610 1.00 0.00 O ATOM 0 H ASP A 7 4.268 6.193 1.064 1.00 0.00 H new ATOM 0 HA ASP A 7 6.810 5.148 0.263 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.107 6.665 2.260 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.861 5.135 3.078 1.00 0.00 H new ATOM 97 N CYS A 8 6.574 2.761 0.204 1.00 0.00 N ATOM 98 CA CYS A 8 6.543 1.303 0.210 1.00 0.00 C ATOM 99 C CYS A 8 7.962 0.751 0.256 1.00 0.00 C ATOM 100 O CYS A 8 8.282 -0.263 -0.356 1.00 0.00 O ATOM 101 CB CYS A 8 5.756 0.758 -0.978 1.00 0.00 C ATOM 102 SG CYS A 8 4.074 1.403 -1.135 1.00 0.00 S ATOM 0 H CYS A 8 7.240 3.170 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 8 6.022 0.969 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.304 0.984 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.707 -0.328 -0.896 1.00 0.00 H new ATOM 107 N SER A 9 8.814 1.449 1.010 1.00 0.00 N ATOM 108 CA SER A 9 10.226 1.092 1.075 1.00 0.00 C ATOM 109 C SER A 9 10.472 0.119 2.226 1.00 0.00 C ATOM 110 O SER A 9 10.992 0.490 3.280 1.00 0.00 O ATOM 111 CB SER A 9 11.112 2.323 1.174 1.00 0.00 C ATOM 112 OG SER A 9 11.554 2.751 -0.103 1.00 0.00 O ATOM 0 H SER A 9 8.552 2.255 1.577 1.00 0.00 H new ATOM 0 HA SER A 9 10.496 0.591 0.145 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.562 3.130 1.659 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.974 2.102 1.803 1.00 0.00 H new ATOM 0 HG SER A 9 12.120 3.545 -0.004 1.00 0.00 H new ATOM 118 N GLU A 10 9.769 -1.016 2.141 1.00 0.00 N ATOM 119 CA GLU A 10 9.780 -2.003 3.210 1.00 0.00 C ATOM 120 C GLU A 10 9.022 -3.258 2.756 1.00 0.00 C ATOM 121 O GLU A 10 9.517 -4.375 2.931 1.00 0.00 O ATOM 122 CB GLU A 10 9.117 -1.378 4.440 1.00 0.00 C ATOM 123 CG GLU A 10 9.414 -1.728 5.785 1.00 0.00 C ATOM 124 CD GLU A 10 10.727 -2.408 6.039 1.00 0.00 C ATOM 125 OE1 GLU A 10 11.669 -1.592 6.138 1.00 0.00 O ATOM 126 OE2 GLU A 10 10.874 -3.617 6.086 1.00 0.00 O ATOM 0 H GLU A 10 9.188 -1.267 1.341 1.00 0.00 H new ATOM 0 HA GLU A 10 10.800 -2.297 3.458 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.291 -0.305 4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.046 -1.537 4.317 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.381 -0.819 6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.619 -2.380 6.149 1.00 0.00 H new ATOM 133 N TYR A 11 8.126 -3.032 1.793 1.00 0.00 N ATOM 134 CA TYR A 11 7.521 -4.106 1.025 1.00 0.00 C ATOM 135 C TYR A 11 8.597 -4.926 0.303 1.00 0.00 C ATOM 136 O TYR A 11 9.657 -4.380 -0.029 1.00 0.00 O ATOM 137 CB TYR A 11 6.501 -3.545 0.009 1.00 0.00 C ATOM 138 CG TYR A 11 5.270 -2.939 0.642 1.00 0.00 C ATOM 139 CD1 TYR A 11 5.308 -1.644 1.162 1.00 0.00 C ATOM 140 CD2 TYR A 11 4.104 -3.686 0.828 1.00 0.00 C ATOM 141 CE1 TYR A 11 4.195 -1.074 1.770 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.982 -3.135 1.446 1.00 0.00 C ATOM 143 CZ TYR A 11 3.021 -1.810 1.877 1.00 0.00 C ATOM 144 OH TYR A 11 1.950 -1.221 2.489 1.00 0.00 O ATOM 0 H TYR A 11 7.805 -2.101 1.529 1.00 0.00 H new ATOM 0 HA TYR A 11 6.992 -4.761 1.717 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.992 -2.788 -0.603 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.194 -4.347 -0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.222 -1.073 1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.071 -4.710 0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.242 -0.067 2.156 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.092 -3.729 1.589 1.00 0.00 H new ATOM 0 HH TYR A 11 1.194 -1.844 2.496 1.00 0.00 H new ATOM 154 N PRO A 12 8.300 -6.162 -0.120 1.00 0.00 N ATOM 155 CA PRO A 12 6.958 -6.742 0.002 1.00 0.00 C ATOM 156 C PRO A 12 6.739 -7.210 1.432 1.00 0.00 C ATOM 157 O PRO A 12 7.564 -7.931 1.998 1.00 0.00 O ATOM 158 CB PRO A 12 7.061 -7.738 -1.147 1.00 0.00 C ATOM 159 CG PRO A 12 8.544 -7.973 -1.387 1.00 0.00 C ATOM 160 CD PRO A 12 9.325 -7.101 -0.422 1.00 0.00 C ATOM 0 HA PRO A 12 6.059 -6.135 -0.109 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.556 -8.671 -0.897 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.581 -7.346 -2.044 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.792 -9.024 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.806 -7.729 -2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.673 -7.646 0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.201 -6.641 -0.880 1.00 0.00 H new ATOM 168 N LYS A 13 5.528 -6.979 1.934 1.00 0.00 N ATOM 169 CA LYS A 13 5.059 -7.656 3.142 1.00 0.00 C ATOM 170 C LYS A 13 4.816 -9.136 2.846 1.00 0.00 C ATOM 171 O LYS A 13 4.454 -9.483 1.712 1.00 0.00 O ATOM 172 CB LYS A 13 3.785 -7.021 3.688 1.00 0.00 C ATOM 173 CG LYS A 13 3.941 -6.419 5.088 1.00 0.00 C ATOM 174 CD LYS A 13 3.901 -4.904 5.090 1.00 0.00 C ATOM 175 CE LYS A 13 4.662 -4.268 6.182 1.00 0.00 C ATOM 176 NZ LYS A 13 5.511 -3.172 5.696 1.00 0.00 N ATOM 0 H LYS A 13 4.855 -6.331 1.525 1.00 0.00 H new ATOM 0 HA LYS A 13 5.833 -7.554 3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.457 -6.240 3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.997 -7.774 3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.147 -6.799 5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.886 -6.752 5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.288 -4.543 4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.862 -4.582 5.154 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.969 -3.885 6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.283 -5.016 6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.028 -2.753 6.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.190 -3.541 5.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.917 -2.445 5.248 1.00 0.00 H new ATOM 190 N PRO A 14 4.796 -10.011 3.860 1.00 0.00 N ATOM 191 CA PRO A 14 4.656 -11.458 3.661 1.00 0.00 C ATOM 192 C PRO A 14 3.198 -11.788 3.393 1.00 0.00 C ATOM 193 O PRO A 14 2.859 -12.400 2.378 1.00 0.00 O ATOM 194 CB PRO A 14 5.347 -11.906 4.945 1.00 0.00 C ATOM 195 CG PRO A 14 5.291 -10.728 5.904 1.00 0.00 C ATOM 196 CD PRO A 14 4.599 -9.576 5.198 1.00 0.00 C ATOM 0 HA PRO A 14 5.097 -11.967 2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.847 -12.776 5.371 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.379 -12.196 4.748 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.749 -11.000 6.809 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.296 -10.438 6.210 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.546 -9.486 5.464 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.063 -8.612 5.404 1.00 0.00 H new ATOM 204 N ALA A 15 2.356 -11.538 4.394 1.00 0.00 N ATOM 205 CA ALA A 15 0.987 -12.038 4.385 1.00 0.00 C ATOM 206 C ALA A 15 0.021 -10.940 4.821 1.00 0.00 C ATOM 207 O ALA A 15 0.319 -10.159 5.725 1.00 0.00 O ATOM 208 CB ALA A 15 0.867 -13.264 5.284 1.00 0.00 C ATOM 0 H ALA A 15 2.600 -10.992 5.220 1.00 0.00 H new ATOM 0 HA ALA A 15 0.725 -12.336 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.160 -13.628 5.268 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.534 -14.047 4.923 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.141 -12.995 6.304 1.00 0.00 H new ATOM 214 N CYS A 16 -1.032 -10.762 4.028 1.00 0.00 N ATOM 215 CA CYS A 16 -1.900 -9.597 4.166 1.00 0.00 C ATOM 216 C CYS A 16 -3.311 -10.029 4.549 1.00 0.00 C ATOM 217 O CYS A 16 -3.651 -11.211 4.482 1.00 0.00 O ATOM 218 CB CYS A 16 -1.897 -8.757 2.890 1.00 0.00 C ATOM 219 SG CYS A 16 -2.330 -7.019 3.139 1.00 0.00 S ATOM 0 H CYS A 16 -1.304 -11.407 3.286 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.512 -8.969 4.968 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.907 -8.811 2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.598 -9.195 2.179 1.00 0.00 H new ATOM 224 N THR A 17 -4.052 -9.095 5.138 1.00 0.00 N ATOM 225 CA THR A 17 -5.333 -9.415 5.755 1.00 0.00 C ATOM 226 C THR A 17 -6.474 -8.770 4.977 1.00 0.00 C ATOM 227 O THR A 17 -6.369 -7.628 4.529 1.00 0.00 O ATOM 228 CB THR A 17 -5.373 -8.970 7.277 1.00 0.00 C ATOM 229 OG1 THR A 17 -4.019 -9.036 7.784 1.00 0.00 O ATOM 230 CG2 THR A 17 -6.391 -9.737 8.122 1.00 0.00 C ATOM 0 H THR A 17 -3.787 -8.112 5.200 1.00 0.00 H new ATOM 0 HA THR A 17 -5.456 -10.498 5.725 1.00 0.00 H new ATOM 0 HB THR A 17 -5.738 -7.945 7.347 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.009 -8.764 8.726 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.357 -9.375 9.150 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.391 -9.583 7.716 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.151 -10.800 8.104 1.00 0.00 H new ATOM 238 N LEU A 18 -7.477 -9.583 4.655 1.00 0.00 N ATOM 239 CA LEU A 18 -8.531 -9.167 3.741 1.00 0.00 C ATOM 240 C LEU A 18 -9.799 -8.817 4.516 1.00 0.00 C ATOM 241 O LEU A 18 -10.581 -9.720 4.848 1.00 0.00 O ATOM 242 CB LEU A 18 -8.727 -10.285 2.705 1.00 0.00 C ATOM 243 CG LEU A 18 -8.830 -9.863 1.248 1.00 0.00 C ATOM 244 CD1 LEU A 18 -10.134 -9.096 1.055 1.00 0.00 C ATOM 245 CD2 LEU A 18 -7.647 -8.994 0.845 1.00 0.00 C ATOM 0 H LEU A 18 -7.580 -10.532 5.014 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.259 -8.257 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.895 -10.983 2.798 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -9.633 -10.833 2.964 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.819 -10.751 0.616 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.223 -8.786 0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.976 -9.738 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.137 -8.215 1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.746 -8.707 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.625 -8.099 1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.721 -9.553 0.981 1.00 0.00 H new ATOM 257 N GLU A 19 -6.561 -4.716 3.873 1.00 0.00 N ATOM 258 CA GLU A 19 -7.808 -3.955 3.681 1.00 0.00 C ATOM 259 C GLU A 19 -7.907 -3.482 2.240 1.00 0.00 C ATOM 260 O GLU A 19 -6.933 -3.021 1.644 1.00 0.00 O ATOM 261 CB GLU A 19 -7.768 -2.782 4.664 1.00 0.00 C ATOM 262 CG GLU A 19 -8.143 -2.859 6.031 1.00 0.00 C ATOM 263 CD GLU A 19 -8.146 -4.219 6.664 1.00 0.00 C ATOM 264 OE1 GLU A 19 -7.152 -4.773 7.100 1.00 0.00 O ATOM 265 OE2 GLU A 19 -9.299 -4.692 6.761 1.00 0.00 O ATOM 0 HA GLU A 19 -8.689 -4.567 3.873 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.741 -2.416 4.654 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.389 -2.001 4.225 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.469 -2.221 6.603 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.143 -2.437 6.132 1.00 0.00 H new ATOM 271 N TYR A 20 -9.109 -3.596 1.680 1.00 0.00 N ATOM 272 CA TYR A 20 -9.345 -3.229 0.296 1.00 0.00 C ATOM 273 C TYR A 20 -9.051 -1.731 0.090 1.00 0.00 C ATOM 274 O TYR A 20 -9.316 -0.933 0.998 1.00 0.00 O ATOM 275 CB TYR A 20 -10.793 -3.543 -0.133 1.00 0.00 C ATOM 276 CG TYR A 20 -11.117 -3.136 -1.563 1.00 0.00 C ATOM 277 CD1 TYR A 20 -10.685 -3.932 -2.625 1.00 0.00 C ATOM 278 CD2 TYR A 20 -11.635 -1.871 -1.858 1.00 0.00 C ATOM 279 CE1 TYR A 20 -10.784 -3.498 -3.942 1.00 0.00 C ATOM 280 CE2 TYR A 20 -11.652 -1.384 -3.166 1.00 0.00 C ATOM 281 CZ TYR A 20 -11.285 -2.232 -4.211 1.00 0.00 C ATOM 282 OH TYR A 20 -11.346 -1.830 -5.516 1.00 0.00 O ATOM 0 H TYR A 20 -9.934 -3.942 2.170 1.00 0.00 H new ATOM 0 HA TYR A 20 -8.673 -3.821 -0.326 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.970 -4.613 -0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.480 -3.034 0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.265 -4.905 -2.419 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.029 -1.260 -1.059 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.473 -4.142 -4.751 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.945 -0.364 -3.366 1.00 0.00 H new ATOM 0 HH TYR A 20 -12.242 -1.483 -5.710 1.00 0.00 H new ATOM 292 N ARG A 21 -8.971 -1.344 -1.185 1.00 0.00 N ATOM 293 CA ARG A 21 -9.312 0.013 -1.605 1.00 0.00 C ATOM 294 C ARG A 21 -9.091 0.177 -3.110 1.00 0.00 C ATOM 295 O ARG A 21 -8.887 -0.845 -3.796 1.00 0.00 O ATOM 296 CB ARG A 21 -8.518 1.069 -0.836 1.00 0.00 C ATOM 297 CG ARG A 21 -7.050 0.734 -0.616 1.00 0.00 C ATOM 298 CD ARG A 21 -6.456 1.557 0.478 1.00 0.00 C ATOM 299 NE ARG A 21 -6.768 2.971 0.333 1.00 0.00 N ATOM 300 CZ ARG A 21 -5.935 3.946 0.704 1.00 0.00 C ATOM 301 NH1 ARG A 21 -4.838 3.692 1.412 1.00 0.00 N ATOM 302 NH2 ARG A 21 -6.239 5.209 0.404 1.00 0.00 N ATOM 0 H ARG A 21 -8.672 -1.955 -1.945 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.367 0.167 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.583 2.015 -1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.990 1.222 0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.950 -0.324 -0.371 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.496 0.901 -1.540 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.826 1.202 1.440 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.374 1.424 0.484 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.668 3.230 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.617 2.734 1.684 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.218 4.455 1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.099 5.420 -0.103 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.612 5.964 0.681 1.00 0.00 H new ATOM 316 N PRO A 22 -9.497 1.306 -3.708 1.00 0.00 N ATOM 317 CA PRO A 22 -9.345 1.527 -5.158 1.00 0.00 C ATOM 318 C PRO A 22 -8.293 2.592 -5.393 1.00 0.00 C ATOM 319 O PRO A 22 -8.605 3.776 -5.548 1.00 0.00 O ATOM 320 CB PRO A 22 -10.823 1.789 -5.442 1.00 0.00 C ATOM 321 CG PRO A 22 -11.383 2.405 -4.168 1.00 0.00 C ATOM 322 CD PRO A 22 -10.344 2.239 -3.066 1.00 0.00 C ATOM 0 HA PRO A 22 -8.950 0.767 -5.832 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.946 2.463 -6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -11.344 0.865 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.609 3.460 -4.323 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -12.317 1.917 -3.888 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -9.836 3.172 -2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -10.770 1.855 -2.139 1.00 0.00 H new ATOM 330 N LEU A 23 -7.046 2.155 -5.576 1.00 0.00 N ATOM 331 CA LEU A 23 -6.021 3.002 -6.175 1.00 0.00 C ATOM 332 C LEU A 23 -6.015 2.815 -7.698 1.00 0.00 C ATOM 333 O LEU A 23 -6.686 1.908 -8.205 1.00 0.00 O ATOM 334 CB LEU A 23 -4.673 2.651 -5.522 1.00 0.00 C ATOM 335 CG LEU A 23 -4.692 2.262 -4.061 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.915 0.973 -3.817 1.00 0.00 C ATOM 337 CD2 LEU A 23 -4.102 3.388 -3.218 1.00 0.00 C ATOM 0 H LEU A 23 -6.725 1.222 -5.318 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.222 4.058 -5.996 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.229 1.829 -6.084 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.010 3.509 -5.634 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.729 2.091 -3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.949 0.723 -2.757 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.361 0.164 -4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.878 1.109 -4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.118 3.102 -2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.074 3.574 -3.528 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.692 4.294 -3.357 1.00 0.00 H new ATOM 349 N CYS A 24 -5.003 3.397 -8.337 1.00 0.00 N ATOM 350 CA CYS A 24 -4.554 2.922 -9.651 1.00 0.00 C ATOM 351 C CYS A 24 -3.041 3.105 -9.762 1.00 0.00 C ATOM 352 O CYS A 24 -2.463 3.940 -9.059 1.00 0.00 O ATOM 353 CB CYS A 24 -5.300 3.626 -10.774 1.00 0.00 C ATOM 354 SG CYS A 24 -5.064 2.903 -12.417 1.00 0.00 S ATOM 0 H CYS A 24 -4.479 4.193 -7.973 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.781 1.860 -9.750 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.365 3.623 -10.541 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.983 4.669 -10.803 1.00 0.00 H new ATOM 359 N GLY A 25 -2.396 2.060 -10.289 1.00 0.00 N ATOM 360 CA GLY A 25 -0.944 2.058 -10.409 1.00 0.00 C ATOM 361 C GLY A 25 -0.511 2.880 -11.621 1.00 0.00 C ATOM 362 O GLY A 25 -1.349 3.343 -12.398 1.00 0.00 O ATOM 0 H GLY A 25 -2.854 1.216 -10.634 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.497 2.469 -9.504 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.582 1.035 -10.507 1.00 0.00 H new ATOM 366 N SER A 26 0.782 2.802 -11.921 1.00 0.00 N ATOM 367 CA SER A 26 1.313 3.352 -13.161 1.00 0.00 C ATOM 368 C SER A 26 1.471 2.255 -14.206 1.00 0.00 C ATOM 369 O SER A 26 2.341 2.316 -15.073 1.00 0.00 O ATOM 370 CB SER A 26 2.628 4.088 -12.925 1.00 0.00 C ATOM 371 OG SER A 26 2.750 5.214 -13.774 1.00 0.00 O ATOM 0 H SER A 26 1.481 2.363 -11.321 1.00 0.00 H new ATOM 0 HA SER A 26 0.599 4.083 -13.541 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.686 4.407 -11.884 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.463 3.409 -13.097 1.00 0.00 H new ATOM 0 HG SER A 26 3.602 5.666 -13.598 1.00 0.00 H new ATOM 377 N ASP A 27 0.653 1.213 -14.072 1.00 0.00 N ATOM 378 CA ASP A 27 0.877 -0.023 -14.817 1.00 0.00 C ATOM 379 C ASP A 27 -0.374 -0.429 -15.579 1.00 0.00 C ATOM 380 O ASP A 27 -0.504 -1.561 -16.046 1.00 0.00 O ATOM 381 CB ASP A 27 1.438 -1.115 -13.905 1.00 0.00 C ATOM 382 CG ASP A 27 0.419 -1.637 -12.908 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.587 -0.961 -12.626 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.500 -2.857 -12.633 1.00 0.00 O ATOM 0 H ASP A 27 -0.163 1.199 -13.461 1.00 0.00 H new ATOM 0 HA ASP A 27 1.641 0.146 -15.576 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.797 -1.943 -14.517 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.299 -0.722 -13.364 1.00 0.00 H new ATOM 389 N ASN A 28 -1.318 0.507 -15.663 1.00 0.00 N ATOM 390 CA ASN A 28 -2.575 0.255 -16.356 1.00 0.00 C ATOM 391 C ASN A 28 -3.422 -0.748 -15.582 1.00 0.00 C ATOM 392 O ASN A 28 -4.368 -1.325 -16.121 1.00 0.00 O ATOM 393 CB ASN A 28 -2.344 -0.119 -17.820 1.00 0.00 C ATOM 394 CG ASN A 28 -1.221 0.668 -18.469 1.00 0.00 C ATOM 395 OD1 ASN A 28 -1.074 1.930 -18.067 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -0.504 0.151 -19.338 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.235 1.441 -15.261 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.154 1.178 -16.388 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.117 -1.183 -17.885 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.265 0.046 -18.380 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.655 -0.820 -19.613 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.237 0.696 -19.778 1.00 0.00 H new ATOM 403 N LYS A 29 -3.282 -0.690 -14.254 1.00 0.00 N ATOM 404 CA LYS A 29 -4.038 -1.583 -13.384 1.00 0.00 C ATOM 405 C LYS A 29 -4.568 -0.818 -12.171 1.00 0.00 C ATOM 406 O LYS A 29 -3.792 -0.205 -11.434 1.00 0.00 O ATOM 407 CB LYS A 29 -3.193 -2.759 -12.896 1.00 0.00 C ATOM 408 CG LYS A 29 -2.112 -3.203 -13.883 1.00 0.00 C ATOM 409 CD LYS A 29 -2.674 -3.859 -15.129 1.00 0.00 C ATOM 410 CE LYS A 29 -2.103 -5.182 -15.444 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.433 -5.198 -16.750 1.00 0.00 N ATOM 0 H LYS A 29 -2.661 -0.043 -13.768 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.866 -1.975 -13.974 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.719 -2.486 -11.953 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.850 -3.604 -12.689 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -1.516 -2.337 -14.173 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.439 -3.901 -13.385 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.753 -3.963 -15.012 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.508 -3.196 -15.978 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.391 -5.463 -14.668 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.896 -5.930 -15.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.047 -6.147 -16.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.118 -4.956 -17.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.659 -4.503 -16.752 1.00 0.00 H new ATOM 425 N THR A 30 -5.819 -1.106 -11.820 1.00 0.00 N ATOM 426 CA THR A 30 -6.353 -0.718 -10.519 1.00 0.00 C ATOM 427 C THR A 30 -5.850 -1.664 -9.437 1.00 0.00 C ATOM 428 O THR A 30 -5.707 -2.864 -9.652 1.00 0.00 O ATOM 429 CB THR A 30 -7.938 -0.673 -10.531 1.00 0.00 C ATOM 430 OG1 THR A 30 -8.318 -0.230 -11.872 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.540 0.213 -9.442 1.00 0.00 C ATOM 0 H THR A 30 -6.479 -1.605 -12.417 1.00 0.00 H new ATOM 0 HA THR A 30 -5.998 0.288 -10.298 1.00 0.00 H new ATOM 0 HB THR A 30 -8.338 -1.661 -10.304 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.696 0.464 -12.176 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.627 0.192 -9.516 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.235 -0.156 -8.463 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.187 1.237 -9.569 1.00 0.00 H new ATOM 439 N TYR A 31 -5.699 -1.119 -8.230 1.00 0.00 N ATOM 440 CA TYR A 31 -5.148 -1.887 -7.122 1.00 0.00 C ATOM 441 C TYR A 31 -6.139 -1.938 -5.964 1.00 0.00 C ATOM 442 O TYR A 31 -6.497 -0.905 -5.395 1.00 0.00 O ATOM 443 CB TYR A 31 -3.794 -1.307 -6.664 1.00 0.00 C ATOM 444 CG TYR A 31 -2.610 -1.786 -7.480 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.222 -3.124 -7.430 1.00 0.00 C ATOM 446 CD2 TYR A 31 -2.044 -0.976 -8.469 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.234 -3.625 -8.273 1.00 0.00 C ATOM 448 CE2 TYR A 31 -1.027 -1.451 -9.296 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.653 -2.791 -9.217 1.00 0.00 C ATOM 450 OH TYR A 31 0.246 -3.340 -10.091 1.00 0.00 O ATOM 0 H TYR A 31 -5.949 -0.157 -7.999 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.972 -2.906 -7.468 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.841 -0.219 -6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.632 -1.571 -5.619 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.698 -3.786 -6.722 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.401 0.036 -8.595 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.922 -4.656 -8.193 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.534 -0.787 -9.991 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.102 -3.272 -11.004 1.00 0.00 H new ATOM 460 N GLY A 32 -6.378 -3.151 -5.473 1.00 0.00 N ATOM 461 CA GLY A 32 -7.106 -3.341 -4.226 1.00 0.00 C ATOM 462 C GLY A 32 -6.356 -2.690 -3.067 1.00 0.00 C ATOM 463 O GLY A 32 -6.674 -1.577 -2.650 1.00 0.00 O ATOM 0 H GLY A 32 -6.077 -4.016 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.103 -2.909 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.235 -4.406 -4.032 1.00 0.00 H new ATOM 467 N ASN A 33 -5.528 -3.498 -2.408 1.00 0.00 N ATOM 468 CA ASN A 33 -4.936 -3.113 -1.136 1.00 0.00 C ATOM 469 C ASN A 33 -3.508 -2.621 -1.337 1.00 0.00 C ATOM 470 O ASN A 33 -2.924 -2.782 -2.409 1.00 0.00 O ATOM 471 CB ASN A 33 -5.082 -4.211 -0.087 1.00 0.00 C ATOM 472 CG ASN A 33 -4.389 -5.508 -0.458 1.00 0.00 C ATOM 473 OD1 ASN A 33 -3.904 -5.674 -1.586 1.00 0.00 O ATOM 474 ND2 ASN A 33 -4.403 -6.468 0.470 1.00 0.00 N ATOM 0 H ASN A 33 -5.254 -4.424 -2.737 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.491 -2.268 -0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.678 -3.852 0.860 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.142 -4.409 0.073 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.003 -7.383 0.263 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.813 -6.286 1.386 1.00 0.00 H new ATOM 481 N LYS A 34 -3.041 -1.830 -0.373 1.00 0.00 N ATOM 482 CA LYS A 34 -1.702 -1.266 -0.438 1.00 0.00 C ATOM 483 C LYS A 34 -0.653 -2.375 -0.452 1.00 0.00 C ATOM 484 O LYS A 34 0.404 -2.233 -1.069 1.00 0.00 O ATOM 485 CB LYS A 34 -1.420 -0.331 0.740 1.00 0.00 C ATOM 486 CG LYS A 34 -0.432 0.791 0.418 1.00 0.00 C ATOM 487 CD LYS A 34 -0.712 2.070 1.182 1.00 0.00 C ATOM 488 CE LYS A 34 -0.687 1.932 2.650 1.00 0.00 C ATOM 489 NZ LYS A 34 -1.855 2.556 3.284 1.00 0.00 N ATOM 0 H LYS A 34 -3.571 -1.568 0.458 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.646 -0.689 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.359 0.110 1.074 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.030 -0.918 1.572 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.579 0.453 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.465 0.999 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.023 2.820 0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.690 2.448 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.654 0.875 2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.223 2.387 3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.796 2.435 4.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.874 3.570 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.723 2.105 2.932 1.00 0.00 H new ATOM 503 N CYS A 35 -1.107 -3.573 -0.081 1.00 0.00 N ATOM 504 CA CYS A 35 -0.276 -4.765 -0.174 1.00 0.00 C ATOM 505 C CYS A 35 0.025 -5.093 -1.633 1.00 0.00 C ATOM 506 O CYS A 35 1.128 -5.512 -1.978 1.00 0.00 O ATOM 507 CB CYS A 35 -0.931 -5.945 0.542 1.00 0.00 C ATOM 508 SG CYS A 35 -0.880 -5.839 2.348 1.00 0.00 S ATOM 0 H CYS A 35 -2.044 -3.739 0.285 1.00 0.00 H new ATOM 0 HA CYS A 35 0.671 -4.566 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.971 -6.017 0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.437 -6.865 0.229 1.00 0.00 H new ATOM 513 N ASN A 36 -1.017 -5.034 -2.458 1.00 0.00 N ATOM 514 CA ASN A 36 -0.941 -5.547 -3.819 1.00 0.00 C ATOM 515 C ASN A 36 -0.467 -4.453 -4.774 1.00 0.00 C ATOM 516 O ASN A 36 0.282 -4.725 -5.715 1.00 0.00 O ATOM 517 CB ASN A 36 -2.245 -6.220 -4.240 1.00 0.00 C ATOM 518 CG ASN A 36 -2.360 -7.657 -3.763 1.00 0.00 C ATOM 519 OD1 ASN A 36 -2.597 -8.573 -4.565 1.00 0.00 O ATOM 520 ND2 ASN A 36 -2.294 -7.847 -2.446 1.00 0.00 N ATOM 0 H ASN A 36 -1.922 -4.636 -2.206 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.191 -6.337 -3.861 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.085 -5.646 -3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.323 -6.198 -5.327 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.441 -8.778 -2.057 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -2.096 -7.061 -1.827 1.00 0.00 H new ATOM 527 N PHE A 37 -0.676 -3.209 -4.361 1.00 0.00 N ATOM 528 CA PHE A 37 0.029 -2.072 -4.960 1.00 0.00 C ATOM 529 C PHE A 37 1.529 -2.218 -4.739 1.00 0.00 C ATOM 530 O PHE A 37 2.307 -2.226 -5.699 1.00 0.00 O ATOM 531 CB PHE A 37 -0.461 -0.714 -4.409 1.00 0.00 C ATOM 532 CG PHE A 37 0.255 0.472 -4.990 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.261 0.599 -6.382 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.003 1.364 -4.219 1.00 0.00 C ATOM 535 CE1 PHE A 37 1.002 1.590 -7.005 1.00 0.00 C ATOM 536 CE2 PHE A 37 1.779 2.354 -4.829 1.00 0.00 C ATOM 537 CZ PHE A 37 1.814 2.426 -6.234 1.00 0.00 C ATOM 0 H PHE A 37 -1.325 -2.957 -3.616 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.190 -2.081 -6.028 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.528 -0.616 -4.609 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.337 -0.706 -3.326 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.321 -0.086 -6.981 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.982 1.288 -3.142 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.953 1.715 -8.077 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.344 3.054 -4.231 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.472 3.131 -6.719 1.00 0.00 H new ATOM 547 N CYS A 38 1.941 -2.078 -3.482 1.00 0.00 N ATOM 548 CA CYS A 38 3.355 -1.944 -3.153 1.00 0.00 C ATOM 549 C CYS A 38 4.124 -3.189 -3.578 1.00 0.00 C ATOM 550 O CYS A 38 5.352 -3.176 -3.663 1.00 0.00 O ATOM 551 CB CYS A 38 3.549 -1.645 -1.667 1.00 0.00 C ATOM 552 SG CYS A 38 2.746 -0.129 -1.098 1.00 0.00 S ATOM 0 H CYS A 38 1.316 -2.055 -2.676 1.00 0.00 H new ATOM 0 HA CYS A 38 3.757 -1.097 -3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.165 -2.484 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.617 -1.576 -1.459 1.00 0.00 H new ATOM 557 N ASN A 39 3.424 -4.326 -3.537 1.00 0.00 N ATOM 558 CA ASN A 39 4.012 -5.576 -4.007 1.00 0.00 C ATOM 559 C ASN A 39 4.234 -5.512 -5.517 1.00 0.00 C ATOM 560 O ASN A 39 5.318 -5.842 -6.007 1.00 0.00 O ATOM 561 CB ASN A 39 3.206 -6.785 -3.545 1.00 0.00 C ATOM 562 CG ASN A 39 3.417 -7.121 -2.079 1.00 0.00 C ATOM 563 OD1 ASN A 39 4.455 -6.775 -1.495 1.00 0.00 O ATOM 564 ND2 ASN A 39 2.401 -7.717 -1.455 1.00 0.00 N ATOM 0 H ASN A 39 2.468 -4.404 -3.190 1.00 0.00 H new ATOM 0 HA ASN A 39 4.994 -5.708 -3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.147 -6.595 -3.719 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.479 -7.649 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.458 -7.907 -0.454 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.567 -7.983 -1.978 1.00 0.00 H new ATOM 571 N ALA A 40 3.349 -4.768 -6.180 1.00 0.00 N ATOM 572 CA ALA A 40 3.492 -4.504 -7.604 1.00 0.00 C ATOM 573 C ALA A 40 4.656 -3.549 -7.853 1.00 0.00 C ATOM 574 O ALA A 40 5.307 -3.604 -8.894 1.00 0.00 O ATOM 575 CB ALA A 40 2.191 -3.943 -8.171 1.00 0.00 C ATOM 0 H ALA A 40 2.528 -4.340 -5.751 1.00 0.00 H new ATOM 0 HA ALA A 40 3.709 -5.441 -8.116 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.312 -3.750 -9.237 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.388 -4.665 -8.022 1.00 0.00 H new ATOM 0 HB3 ALA A 40 1.943 -3.013 -7.660 1.00 0.00 H new ATOM 581 N VAL A 41 5.067 -2.874 -6.780 1.00 0.00 N ATOM 582 CA VAL A 41 6.203 -1.967 -6.846 1.00 0.00 C ATOM 583 C VAL A 41 7.507 -2.728 -6.633 1.00 0.00 C ATOM 584 O VAL A 41 8.479 -2.540 -7.363 1.00 0.00 O ATOM 585 CB VAL A 41 6.014 -0.791 -5.866 1.00 0.00 C ATOM 586 CG1 VAL A 41 7.133 0.239 -5.969 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.654 -0.133 -6.035 1.00 0.00 C ATOM 0 H VAL A 41 4.630 -2.940 -5.861 1.00 0.00 H new ATOM 0 HA VAL A 41 6.261 -1.530 -7.843 1.00 0.00 H new ATOM 0 HB VAL A 41 6.061 -1.217 -4.864 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.952 1.045 -5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.087 -0.237 -5.743 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.161 0.646 -6.980 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.558 0.691 -5.328 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.558 0.248 -7.052 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.869 -0.866 -5.847 1.00 0.00 H new ATOM 597 N VAL A 42 7.555 -3.486 -5.541 1.00 0.00 N ATOM 598 CA VAL A 42 8.799 -4.104 -5.102 1.00 0.00 C ATOM 599 C VAL A 42 9.205 -5.218 -6.066 1.00 0.00 C ATOM 600 O VAL A 42 10.351 -5.272 -6.515 1.00 0.00 O ATOM 601 CB VAL A 42 8.689 -4.570 -3.638 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.775 -3.416 -2.646 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.432 -5.393 -3.402 1.00 0.00 C ATOM 0 H VAL A 42 6.750 -3.685 -4.947 1.00 0.00 H new ATOM 0 HA VAL A 42 9.601 -3.366 -5.124 1.00 0.00 H new ATOM 0 HB VAL A 42 9.552 -5.211 -3.459 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.692 -3.802 -1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.731 -2.906 -2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.964 -2.713 -2.834 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.391 -5.703 -2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.554 -4.792 -3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.449 -6.275 -4.042 1.00 0.00 H new ATOM 613 N GLU A 43 8.186 -5.872 -6.621 1.00 0.00 N ATOM 614 CA GLU A 43 8.387 -6.816 -7.709 1.00 0.00 C ATOM 615 C GLU A 43 8.776 -6.083 -8.986 1.00 0.00 C ATOM 616 O GLU A 43 9.560 -6.577 -9.795 1.00 0.00 O ATOM 617 CB GLU A 43 7.080 -7.600 -7.888 1.00 0.00 C ATOM 618 CG GLU A 43 6.704 -8.728 -7.113 1.00 0.00 C ATOM 619 CD GLU A 43 6.234 -8.471 -5.712 1.00 0.00 C ATOM 620 OE1 GLU A 43 6.780 -7.706 -4.937 1.00 0.00 O ATOM 621 OE2 GLU A 43 5.265 -9.196 -5.399 1.00 0.00 O ATOM 0 H GLU A 43 7.214 -5.763 -6.332 1.00 0.00 H new ATOM 0 HA GLU A 43 9.202 -7.503 -7.479 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.275 -6.874 -7.774 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.066 -7.930 -8.927 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.911 -9.254 -7.644 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.558 -9.404 -7.064 1.00 0.00 H new ATOM 628 N SER A 44 8.290 -4.851 -9.105 1.00 0.00 N ATOM 629 CA SER A 44 8.647 -3.997 -10.229 1.00 0.00 C ATOM 630 C SER A 44 10.146 -3.728 -10.241 1.00 0.00 C ATOM 631 O SER A 44 10.735 -3.442 -11.284 1.00 0.00 O ATOM 632 CB SER A 44 7.852 -2.697 -10.215 1.00 0.00 C ATOM 633 OG SER A 44 6.947 -2.632 -11.302 1.00 0.00 O ATOM 0 H SER A 44 7.649 -4.424 -8.437 1.00 0.00 H new ATOM 0 HA SER A 44 8.389 -4.524 -11.148 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.303 -2.615 -9.277 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.537 -1.850 -10.259 1.00 0.00 H new ATOM 0 HG SER A 44 6.050 -2.880 -10.996 1.00 0.00 H new ATOM 639 N ASN A 45 10.738 -3.710 -9.050 1.00 0.00 N ATOM 640 CA ASN A 45 12.092 -3.192 -8.881 1.00 0.00 C ATOM 641 C ASN A 45 12.106 -1.679 -9.064 1.00 0.00 C ATOM 642 O ASN A 45 13.048 -1.116 -9.623 1.00 0.00 O ATOM 643 CB ASN A 45 13.096 -3.940 -9.754 1.00 0.00 C ATOM 644 CG ASN A 45 14.296 -4.457 -8.981 1.00 0.00 C ATOM 645 OD1 ASN A 45 14.606 -3.962 -7.887 1.00 0.00 O ATOM 646 ND2 ASN A 45 15.002 -5.424 -9.565 1.00 0.00 N ATOM 0 H ASN A 45 10.303 -4.047 -8.191 1.00 0.00 H new ATOM 0 HA ASN A 45 12.422 -3.379 -7.859 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.594 -4.779 -10.236 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.442 -3.277 -10.547 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.839 -5.790 -9.111 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.706 -5.799 -10.466 1.00 0.00 H new ATOM 653 N GLY A 46 11.216 -1.016 -8.325 1.00 0.00 N ATOM 654 CA GLY A 46 11.156 0.435 -8.322 1.00 0.00 C ATOM 655 C GLY A 46 10.880 0.979 -9.722 1.00 0.00 C ATOM 656 O GLY A 46 10.952 2.192 -9.944 1.00 0.00 O ATOM 0 H GLY A 46 10.528 -1.467 -7.722 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.374 0.768 -7.639 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.097 0.840 -7.951 1.00 0.00 H new ATOM 660 N THR A 47 10.307 0.131 -10.572 1.00 0.00 N ATOM 661 CA THR A 47 9.555 0.609 -11.737 1.00 0.00 C ATOM 662 C THR A 47 8.293 1.332 -11.264 1.00 0.00 C ATOM 663 O THR A 47 8.193 2.556 -11.390 1.00 0.00 O ATOM 664 CB THR A 47 9.197 -0.581 -12.715 1.00 0.00 C ATOM 665 OG1 THR A 47 10.475 -1.048 -13.264 1.00 0.00 O ATOM 666 CG2 THR A 47 8.204 -0.223 -13.819 1.00 0.00 C ATOM 0 H THR A 47 10.346 -0.884 -10.480 1.00 0.00 H new ATOM 0 HA THR A 47 10.177 1.308 -12.297 1.00 0.00 H new ATOM 0 HB THR A 47 8.676 -1.360 -12.158 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.774 -1.839 -12.769 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.019 -1.099 -14.440 1.00 0.00 H new ATOM 0 HG22 THR A 47 7.267 0.110 -13.372 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.617 0.577 -14.434 1.00 0.00 H new ATOM 674 N LEU A 48 7.237 0.547 -11.060 1.00 0.00 N ATOM 675 CA LEU A 48 5.887 1.087 -10.960 1.00 0.00 C ATOM 676 C LEU A 48 5.787 2.046 -9.779 1.00 0.00 C ATOM 677 O LEU A 48 6.332 1.785 -8.705 1.00 0.00 O ATOM 678 CB LEU A 48 4.913 -0.098 -10.895 1.00 0.00 C ATOM 679 CG LEU A 48 3.522 0.170 -10.347 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.519 -0.849 -10.869 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.579 0.117 -8.824 1.00 0.00 C ATOM 0 H LEU A 48 7.293 -0.467 -10.961 1.00 0.00 H new ATOM 0 HA LEU A 48 5.623 1.685 -11.832 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.806 -0.502 -11.902 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.371 -0.877 -10.286 1.00 0.00 H new ATOM 0 HG LEU A 48 3.193 1.155 -10.677 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.533 -0.631 -10.459 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.480 -0.797 -11.957 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.825 -1.850 -10.565 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.586 0.308 -8.416 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.918 -0.869 -8.507 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.273 0.874 -8.459 1.00 0.00 H new ATOM 693 N THR A 49 4.923 3.048 -9.927 1.00 0.00 N ATOM 694 CA THR A 49 4.493 3.854 -8.787 1.00 0.00 C ATOM 695 C THR A 49 2.997 4.135 -8.884 1.00 0.00 C ATOM 696 O THR A 49 2.267 3.415 -9.571 1.00 0.00 O ATOM 697 CB THR A 49 5.315 5.205 -8.690 1.00 0.00 C ATOM 698 OG1 THR A 49 5.032 5.939 -9.923 1.00 0.00 O ATOM 699 CG2 THR A 49 6.814 5.003 -8.476 1.00 0.00 C ATOM 0 H THR A 49 4.509 3.320 -10.819 1.00 0.00 H new ATOM 0 HA THR A 49 4.688 3.289 -7.876 1.00 0.00 H new ATOM 0 HB THR A 49 5.004 5.763 -7.807 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.517 6.790 -9.916 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.308 5.973 -8.420 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.979 4.458 -7.547 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.227 4.433 -9.309 1.00 0.00 H new ATOM 707 N LEU A 50 2.520 4.992 -7.985 1.00 0.00 N ATOM 708 CA LEU A 50 1.096 5.259 -7.869 1.00 0.00 C ATOM 709 C LEU A 50 0.682 6.370 -8.836 1.00 0.00 C ATOM 710 O LEU A 50 1.078 7.525 -8.665 1.00 0.00 O ATOM 711 CB LEU A 50 0.779 5.571 -6.399 1.00 0.00 C ATOM 712 CG LEU A 50 -0.560 6.230 -6.110 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.664 5.191 -5.980 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.439 7.038 -4.824 1.00 0.00 C ATOM 0 H LEU A 50 3.102 5.512 -7.328 1.00 0.00 H new ATOM 0 HA LEU A 50 0.508 4.387 -8.156 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.827 4.639 -5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.566 6.218 -6.012 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.823 6.887 -6.939 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.611 5.690 -5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.746 4.629 -6.910 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.427 4.509 -5.163 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.393 7.517 -4.604 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.168 6.375 -4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.330 7.801 -4.944 1.00 0.00 H new ATOM 726 N SER A 51 -0.420 6.093 -9.540 1.00 0.00 N ATOM 727 CA SER A 51 -1.036 7.093 -10.403 1.00 0.00 C ATOM 728 C SER A 51 -1.936 8.016 -9.595 1.00 0.00 C ATOM 729 O SER A 51 -1.911 9.236 -9.752 1.00 0.00 O ATOM 730 CB SER A 51 -1.794 6.441 -11.553 1.00 0.00 C ATOM 731 OG SER A 51 -2.349 7.409 -12.423 1.00 0.00 O ATOM 0 H SER A 51 -0.897 5.191 -9.527 1.00 0.00 H new ATOM 0 HA SER A 51 -0.242 7.697 -10.842 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.121 5.791 -12.112 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.589 5.810 -11.155 1.00 0.00 H new ATOM 0 HG SER A 51 -3.253 7.639 -12.122 1.00 0.00 H new ATOM 737 N HIS A 52 -2.615 7.432 -8.607 1.00 0.00 N ATOM 738 CA HIS A 52 -3.535 8.184 -7.770 1.00 0.00 C ATOM 739 C HIS A 52 -4.292 7.241 -6.831 1.00 0.00 C ATOM 740 O HIS A 52 -4.590 6.102 -7.208 1.00 0.00 O ATOM 741 CB HIS A 52 -4.571 9.018 -8.569 1.00 0.00 C ATOM 742 CG HIS A 52 -5.315 8.192 -9.575 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.873 7.158 -10.336 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.670 8.262 -9.781 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.939 6.716 -11.075 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -7.013 7.374 -10.702 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.542 6.442 -8.371 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.914 8.883 -7.210 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.282 9.470 -7.877 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.060 9.835 -9.079 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.347 8.933 -9.274 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.902 5.953 -11.838 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.956 7.226 -11.062 1.00 0.00 H new ATOM 755 N PHE A 53 -4.881 7.826 -5.791 1.00 0.00 N ATOM 756 CA PHE A 53 -5.965 7.175 -5.058 1.00 0.00 C ATOM 757 C PHE A 53 -7.312 7.713 -5.536 1.00 0.00 C ATOM 758 O PHE A 53 -7.810 8.711 -5.013 1.00 0.00 O ATOM 759 CB PHE A 53 -5.871 7.349 -3.524 1.00 0.00 C ATOM 760 CG PHE A 53 -4.471 7.150 -3.005 1.00 0.00 C ATOM 761 CD1 PHE A 53 -3.425 8.029 -3.284 1.00 0.00 C ATOM 762 CD2 PHE A 53 -4.288 6.149 -2.046 1.00 0.00 C ATOM 763 CE1 PHE A 53 -2.216 7.942 -2.584 1.00 0.00 C ATOM 764 CE2 PHE A 53 -3.067 5.986 -1.409 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.028 6.879 -1.681 1.00 0.00 C ATOM 0 H PHE A 53 -4.627 8.748 -5.437 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.872 6.109 -5.266 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -6.217 8.346 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.539 6.637 -3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -3.549 8.783 -4.047 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -5.109 5.493 -1.798 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.440 8.678 -2.734 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.921 5.176 -0.709 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.072 6.753 -1.194 1.00 0.00 H new ATOM 775 N GLY A 54 -7.703 7.261 -6.728 1.00 0.00 N ATOM 776 CA GLY A 54 -8.876 7.797 -7.399 1.00 0.00 C ATOM 777 C GLY A 54 -9.497 6.754 -8.319 1.00 0.00 C ATOM 778 O GLY A 54 -10.340 7.073 -9.161 1.00 0.00 O ATOM 0 H GLY A 54 -7.221 6.525 -7.244 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.609 8.118 -6.659 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.599 8.679 -7.976 1.00 0.00 H new ATOM 782 N LYS A 55 -9.201 5.485 -8.040 1.00 0.00 N ATOM 783 CA LYS A 55 -9.975 4.384 -8.607 1.00 0.00 C ATOM 784 C LYS A 55 -9.881 4.400 -10.134 1.00 0.00 C ATOM 785 O LYS A 55 -10.719 3.791 -10.813 1.00 0.00 O ATOM 786 CB LYS A 55 -11.444 4.452 -8.196 1.00 0.00 C ATOM 787 CG LYS A 55 -11.669 4.795 -6.725 1.00 0.00 C ATOM 788 CD LYS A 55 -12.977 4.250 -6.180 1.00 0.00 C ATOM 789 CE LYS A 55 -13.458 4.913 -4.953 1.00 0.00 C ATOM 790 NZ LYS A 55 -14.523 5.884 -5.230 1.00 0.00 N ATOM 0 H LYS A 55 -8.437 5.196 -7.429 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.551 3.459 -8.217 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.948 5.197 -8.812 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.914 3.492 -8.409 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.843 4.398 -6.135 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.655 5.878 -6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.742 4.342 -6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.855 3.186 -5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.827 4.161 -4.256 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.625 5.419 -4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.830 6.325 -4.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.165 6.617 -5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -15.329 5.398 -5.672 1.00 0.00 H new ATOM 804 N CYS A 56 -8.709 4.790 -10.630 1.00 0.00 N ATOM 805 CA CYS A 56 -8.287 4.393 -11.985 1.00 0.00 C ATOM 806 C CYS A 56 -9.258 4.960 -13.013 1.00 0.00 C ATOM 807 O CYS A 56 -9.137 4.653 -14.208 1.00 0.00 O ATOM 808 CB CYS A 56 -8.180 2.877 -12.078 1.00 0.00 C ATOM 809 SG CYS A 56 -6.852 2.256 -13.135 1.00 0.00 S ATOM 810 OXT CYS A 56 -10.098 5.802 -12.669 1.00 0.00 O ATOM 0 H CYS A 56 -8.038 5.372 -10.128 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.300 4.803 -12.197 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.039 2.478 -11.074 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -9.128 2.485 -12.446 1.00 0.00 H new TER 815 CYS A 56