USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TRP N :NH3+ 131:sc= 0.047 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.648 K(o=0.65,f=-0.33) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -111:sc= 0.503 (180deg=-0.0512) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0691 K(o=-0.069,f=-0.59) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 147:sc= 1.76 USER MOD Single : A 24 TYR OH : rot 15:sc= -0.283 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0305 USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.264) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -46:sc= 1.6 USER MOD Single : A 40 CYS SG : rot 39:sc= -0.089 USER MOD Single : A 43 ASN : amide:sc= -0.148 K(o=-0.15,f=-2.8!) USER MOD Single : A 45 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.2) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) 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 Single : A 56 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0178) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.544 -12.715 3.480 1.00 0.00 N ATOM 2 CA TRP A 1 12.088 -11.627 2.664 1.00 0.00 C ATOM 3 C TRP A 1 13.255 -10.691 2.405 1.00 0.00 C ATOM 4 O TRP A 1 14.113 -10.465 3.255 1.00 0.00 O ATOM 5 CB TRP A 1 10.890 -10.859 3.330 1.00 0.00 C ATOM 6 CG TRP A 1 10.367 -9.617 2.617 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.479 -9.503 1.584 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.801 -8.281 2.928 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.331 -8.200 1.227 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.156 -7.428 2.016 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.674 -7.779 3.896 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.367 -6.060 2.050 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.841 -6.386 3.970 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.177 -5.532 3.070 1.00 0.00 C ATOM 0 H1 TRP A 1 11.890 -12.848 4.278 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.578 -13.585 2.911 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.495 -12.502 3.843 1.00 0.00 H new ATOM 0 HA TRP A 1 11.716 -12.025 1.720 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.061 -11.558 3.439 1.00 0.00 H new ATOM 0 HB3 TRP A 1 11.195 -10.567 4.335 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.967 -10.332 1.117 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.711 -7.851 0.496 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.203 -8.440 4.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.919 -5.413 1.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.487 -5.966 4.727 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.291 -4.462 3.164 1.00 0.00 H new ATOM 25 N GLN A 2 13.244 -10.070 1.207 1.00 0.00 N ATOM 26 CA GLN A 2 14.095 -8.996 0.730 1.00 0.00 C ATOM 27 C GLN A 2 13.066 -8.253 -0.098 1.00 0.00 C ATOM 28 O GLN A 2 12.187 -8.963 -0.595 1.00 0.00 O ATOM 29 CB GLN A 2 15.313 -9.462 -0.123 1.00 0.00 C ATOM 30 CG GLN A 2 16.426 -10.180 0.680 1.00 0.00 C ATOM 31 CD GLN A 2 17.069 -9.266 1.719 1.00 0.00 C ATOM 32 OE1 GLN A 2 18.060 -8.599 1.458 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.527 -9.211 2.952 1.00 0.00 N ATOM 0 H GLN A 2 12.570 -10.345 0.493 1.00 0.00 H new ATOM 0 HA GLN A 2 14.593 -8.431 1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.957 -10.133 -0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.745 -8.594 -0.621 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.006 -11.054 1.178 1.00 0.00 H new ATOM 0 HG3 GLN A 2 17.191 -10.541 -0.007 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.700 -9.767 3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.944 -8.613 3.666 1.00 0.00 H new ATOM 42 N PRO A 3 13.056 -6.921 -0.293 1.00 0.00 N ATOM 43 CA PRO A 3 11.927 -6.203 -0.888 1.00 0.00 C ATOM 44 C PRO A 3 11.748 -6.366 -2.424 1.00 0.00 C ATOM 45 O PRO A 3 12.712 -6.080 -3.134 1.00 0.00 O ATOM 46 CB PRO A 3 12.103 -4.720 -0.466 1.00 0.00 C ATOM 47 CG PRO A 3 13.388 -4.653 0.389 1.00 0.00 C ATOM 48 CD PRO A 3 14.059 -6.027 0.270 1.00 0.00 C ATOM 0 HA PRO A 3 11.000 -6.638 -0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.186 -4.076 -1.341 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.240 -4.374 0.104 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.051 -3.865 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.152 -4.425 1.428 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.939 -5.976 -0.371 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.394 -6.382 1.244 1.00 0.00 H new ATOM 56 N PRO A 4 10.591 -6.894 -2.932 1.00 0.00 N ATOM 57 CA PRO A 4 10.229 -7.032 -4.355 1.00 0.00 C ATOM 58 C PRO A 4 9.762 -5.707 -5.007 1.00 0.00 C ATOM 59 O PRO A 4 10.543 -4.757 -5.028 1.00 0.00 O ATOM 60 CB PRO A 4 9.105 -8.112 -4.353 1.00 0.00 C ATOM 61 CG PRO A 4 9.239 -8.790 -2.992 1.00 0.00 C ATOM 62 CD PRO A 4 9.668 -7.644 -2.094 1.00 0.00 C ATOM 0 HA PRO A 4 11.090 -7.316 -4.959 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.120 -7.662 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.236 -8.825 -5.167 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.298 -9.232 -2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.978 -9.591 -3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.819 -7.035 -1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 4 10.150 -8.003 -1.185 1.00 0.00 H new ATOM 70 N TRP A 5 8.497 -5.620 -5.550 1.00 0.00 N ATOM 71 CA TRP A 5 7.880 -4.442 -6.155 1.00 0.00 C ATOM 72 C TRP A 5 7.185 -3.540 -5.149 1.00 0.00 C ATOM 73 O TRP A 5 7.603 -2.409 -4.900 1.00 0.00 O ATOM 74 CB TRP A 5 6.838 -4.745 -7.307 1.00 0.00 C ATOM 75 CG TRP A 5 5.977 -6.011 -7.391 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.312 -7.268 -7.810 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.541 -5.966 -7.415 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.165 -8.018 -8.058 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.073 -7.206 -7.889 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.655 -4.993 -7.008 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.703 -7.463 -7.991 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.283 -5.224 -7.112 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.805 -6.443 -7.617 1.00 0.00 C ATOM 0 H TRP A 5 7.872 -6.426 -5.564 1.00 0.00 H new ATOM 0 HA TRP A 5 8.744 -3.939 -6.589 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.142 -3.906 -7.312 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.399 -4.699 -8.240 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.323 -7.629 -7.932 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.141 -9.003 -8.321 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.020 -4.057 -6.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.342 -8.417 -8.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.585 -4.460 -6.802 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.742 -6.601 -7.720 1.00 0.00 H new ATOM 94 N TYR A 6 6.066 -4.061 -4.570 1.00 0.00 N ATOM 95 CA TYR A 6 5.031 -3.518 -3.674 1.00 0.00 C ATOM 96 C TYR A 6 5.442 -2.441 -2.706 1.00 0.00 C ATOM 97 O TYR A 6 4.884 -1.354 -2.621 1.00 0.00 O ATOM 98 CB TYR A 6 4.351 -4.693 -2.863 1.00 0.00 C ATOM 99 CG TYR A 6 4.635 -6.059 -3.434 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.866 -6.592 -4.471 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.605 -6.880 -2.839 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.068 -7.907 -4.927 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.770 -8.211 -3.269 1.00 0.00 C ATOM 104 CZ TYR A 6 5.060 -8.694 -4.363 1.00 0.00 C ATOM 105 OH TYR A 6 5.279 -9.997 -4.837 1.00 0.00 O ATOM 0 H TYR A 6 5.846 -5.038 -4.764 1.00 0.00 H new ATOM 0 HA TYR A 6 4.346 -3.021 -4.361 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.698 -4.660 -1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.273 -4.533 -2.842 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.102 -5.983 -4.931 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.228 -6.490 -2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.449 -8.304 -5.718 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.454 -8.862 -2.745 1.00 0.00 H new ATOM 0 HH TYR A 6 6.011 -10.410 -4.333 1.00 0.00 H new ATOM 115 N CYS A 7 6.518 -2.745 -1.968 1.00 0.00 N ATOM 116 CA CYS A 7 7.148 -2.004 -0.888 1.00 0.00 C ATOM 117 C CYS A 7 7.615 -0.607 -1.227 1.00 0.00 C ATOM 118 O CYS A 7 7.369 0.330 -0.479 1.00 0.00 O ATOM 119 CB CYS A 7 8.290 -2.853 -0.259 1.00 0.00 C ATOM 120 SG CYS A 7 7.787 -4.598 -0.275 1.00 0.00 S ATOM 0 H CYS A 7 7.018 -3.617 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 7 6.357 -1.834 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.214 -2.720 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.488 -2.525 0.762 1.00 0.00 H new ATOM 125 N LYS A 8 8.252 -0.478 -2.418 1.00 0.00 N ATOM 126 CA LYS A 8 8.753 0.745 -3.018 1.00 0.00 C ATOM 127 C LYS A 8 7.815 1.197 -4.142 1.00 0.00 C ATOM 128 O LYS A 8 8.222 1.966 -5.012 1.00 0.00 O ATOM 129 CB LYS A 8 10.129 0.478 -3.715 1.00 0.00 C ATOM 130 CG LYS A 8 11.266 0.006 -2.807 1.00 0.00 C ATOM 131 CD LYS A 8 12.447 -0.554 -3.618 1.00 0.00 C ATOM 132 CE LYS A 8 13.246 0.490 -4.425 1.00 0.00 C ATOM 133 NZ LYS A 8 13.866 1.511 -3.541 1.00 0.00 N ATOM 0 H LYS A 8 8.432 -1.290 -3.009 1.00 0.00 H new ATOM 0 HA LYS A 8 8.834 1.489 -2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.979 -0.270 -4.493 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.445 1.395 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.609 0.838 -2.191 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.895 -0.761 -2.128 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.129 -1.060 -2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.068 -1.309 -4.307 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.023 -0.012 -5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.586 0.980 -5.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.398 2.428 -3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.758 1.222 -2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.877 1.599 -3.768 1.00 0.00 H new ATOM 147 N GLU A 9 6.553 0.692 -4.203 1.00 0.00 N ATOM 148 CA GLU A 9 5.675 0.921 -5.340 1.00 0.00 C ATOM 149 C GLU A 9 4.822 2.182 -5.169 1.00 0.00 C ATOM 150 O GLU A 9 4.134 2.268 -4.146 1.00 0.00 O ATOM 151 CB GLU A 9 4.841 -0.322 -5.650 1.00 0.00 C ATOM 152 CG GLU A 9 4.150 -0.309 -7.031 1.00 0.00 C ATOM 153 CD GLU A 9 5.140 -0.291 -8.197 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.228 -0.917 -8.091 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.799 0.358 -9.222 1.00 0.00 O ATOM 0 H GLU A 9 6.137 0.124 -3.465 1.00 0.00 H new ATOM 0 HA GLU A 9 6.304 1.107 -6.211 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.485 -1.199 -5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.079 -0.433 -4.879 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.510 -1.187 -7.119 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.502 0.565 -7.098 1.00 0.00 H new ATOM 162 N PRO A 10 4.783 3.162 -6.117 1.00 0.00 N ATOM 163 CA PRO A 10 4.236 4.496 -5.892 1.00 0.00 C ATOM 164 C PRO A 10 2.726 4.531 -5.679 1.00 0.00 C ATOM 165 O PRO A 10 1.968 4.085 -6.541 1.00 0.00 O ATOM 166 CB PRO A 10 4.683 5.329 -7.120 1.00 0.00 C ATOM 167 CG PRO A 10 5.929 4.590 -7.602 1.00 0.00 C ATOM 168 CD PRO A 10 5.525 3.135 -7.372 1.00 0.00 C ATOM 0 HA PRO A 10 4.615 4.906 -4.956 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.911 5.361 -7.888 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.906 6.361 -6.848 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.148 4.795 -8.650 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.816 4.865 -7.031 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.910 2.759 -8.190 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.398 2.486 -7.304 1.00 0.00 H new ATOM 176 N VAL A 11 2.277 5.078 -4.521 1.00 0.00 N ATOM 177 CA VAL A 11 0.883 5.214 -4.102 1.00 0.00 C ATOM 178 C VAL A 11 0.111 6.251 -4.937 1.00 0.00 C ATOM 179 O VAL A 11 0.625 7.325 -5.240 1.00 0.00 O ATOM 180 CB VAL A 11 0.819 5.452 -2.591 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.344 6.843 -2.164 1.00 0.00 C ATOM 182 CG2 VAL A 11 -0.589 5.165 -2.040 1.00 0.00 C ATOM 0 H VAL A 11 2.923 5.452 -3.826 1.00 0.00 H new ATOM 0 HA VAL A 11 0.362 4.278 -4.303 1.00 0.00 H new ATOM 0 HB VAL A 11 1.505 4.736 -2.138 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.269 6.943 -1.081 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.386 6.947 -2.467 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.747 7.620 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.602 5.343 -0.965 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.311 5.822 -2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.853 4.126 -2.239 1.00 0.00 H new ATOM 192 N ARG A 12 -1.121 5.887 -5.379 1.00 0.00 N ATOM 193 CA ARG A 12 -1.965 6.685 -6.256 1.00 0.00 C ATOM 194 C ARG A 12 -3.380 6.677 -5.723 1.00 0.00 C ATOM 195 O ARG A 12 -3.920 5.579 -5.579 1.00 0.00 O ATOM 196 CB ARG A 12 -2.082 6.074 -7.661 1.00 0.00 C ATOM 197 CG ARG A 12 -0.816 6.199 -8.500 1.00 0.00 C ATOM 198 CD ARG A 12 -1.278 6.267 -9.961 1.00 0.00 C ATOM 199 NE ARG A 12 -0.172 6.467 -10.972 1.00 0.00 N ATOM 200 CZ ARG A 12 -0.421 6.340 -12.277 1.00 0.00 C ATOM 201 NH1 ARG A 12 -1.522 5.728 -12.702 1.00 0.00 N ATOM 202 NH2 ARG A 12 0.440 6.857 -13.145 1.00 0.00 N ATOM 0 H ARG A 12 -1.552 5.000 -5.117 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.515 7.677 -6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.340 5.019 -7.567 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.904 6.557 -8.189 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.254 7.092 -8.227 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.156 5.346 -8.339 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.808 5.345 -10.202 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.994 7.082 -10.062 1.00 0.00 H new ATOM 0 HE ARG A 12 0.769 6.700 -10.655 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.187 5.349 -12.028 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.701 5.637 -13.702 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.273 7.340 -12.810 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.268 6.771 -14.147 1.00 0.00 H new ATOM 216 N ILE A 13 -4.027 7.858 -5.470 1.00 0.00 N ATOM 217 CA ILE A 13 -5.426 7.958 -5.046 1.00 0.00 C ATOM 218 C ILE A 13 -6.366 8.217 -6.222 1.00 0.00 C ATOM 219 O ILE A 13 -7.471 7.662 -6.282 1.00 0.00 O ATOM 220 CB ILE A 13 -5.663 8.867 -3.843 1.00 0.00 C ATOM 221 CG1 ILE A 13 -7.072 8.613 -3.282 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.439 10.366 -4.042 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.441 9.279 -1.958 1.00 0.00 C ATOM 0 H ILE A 13 -3.570 8.765 -5.561 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.687 6.972 -4.662 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.880 8.587 -3.138 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.794 8.935 -4.032 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.196 7.537 -3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.643 10.891 -3.109 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.406 10.543 -4.340 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.109 10.734 -4.819 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.462 9.010 -1.688 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.758 8.941 -1.178 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.366 10.361 -2.062 1.00 0.00 H new ATOM 235 N GLY A 14 -5.913 9.064 -7.180 1.00 0.00 N ATOM 236 CA GLY A 14 -6.618 9.415 -8.420 1.00 0.00 C ATOM 237 C GLY A 14 -7.038 10.878 -8.497 1.00 0.00 C ATOM 238 O GLY A 14 -6.327 11.778 -8.055 1.00 0.00 O ATOM 0 H GLY A 14 -5.012 9.534 -7.099 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.975 9.186 -9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.504 8.787 -8.513 1.00 0.00 H new ATOM 285 N LYS A 18 -14.758 10.161 -5.184 1.00 0.00 N ATOM 286 CA LYS A 18 -15.052 9.022 -4.356 1.00 0.00 C ATOM 287 C LYS A 18 -13.759 8.743 -3.640 1.00 0.00 C ATOM 288 O LYS A 18 -12.702 9.128 -4.135 1.00 0.00 O ATOM 289 CB LYS A 18 -15.461 7.815 -5.252 1.00 0.00 C ATOM 290 CG LYS A 18 -15.902 6.535 -4.523 1.00 0.00 C ATOM 291 CD LYS A 18 -17.121 6.684 -3.583 1.00 0.00 C ATOM 292 CE LYS A 18 -18.406 7.220 -4.245 1.00 0.00 C ATOM 293 NZ LYS A 18 -19.519 7.225 -3.270 1.00 0.00 N ATOM 0 HA LYS A 18 -15.875 9.195 -3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -16.275 8.134 -5.903 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.617 7.567 -5.896 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -16.133 5.775 -5.270 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.060 6.163 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.339 5.711 -3.141 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -16.848 7.351 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -18.237 8.229 -4.620 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -18.667 6.601 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -20.380 7.588 -3.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.689 6.256 -2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.272 7.834 -2.464 1.00 0.00 H new ATOM 307 N GLN A 19 -13.804 8.076 -2.471 1.00 0.00 N ATOM 308 CA GLN A 19 -12.679 7.580 -1.735 1.00 0.00 C ATOM 309 C GLN A 19 -13.184 6.312 -1.044 1.00 0.00 C ATOM 310 O GLN A 19 -14.090 6.396 -0.223 1.00 0.00 O ATOM 311 CB GLN A 19 -12.100 8.566 -0.665 1.00 0.00 C ATOM 312 CG GLN A 19 -12.025 10.083 -0.976 1.00 0.00 C ATOM 313 CD GLN A 19 -13.389 10.754 -0.807 1.00 0.00 C ATOM 314 OE1 GLN A 19 -14.136 10.504 0.129 1.00 0.00 O ATOM 315 NE2 GLN A 19 -13.777 11.648 -1.736 1.00 0.00 N ATOM 0 H GLN A 19 -14.689 7.869 -2.008 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.851 7.417 -2.425 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.695 8.449 0.241 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.090 8.232 -0.428 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.300 10.557 -0.314 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.669 10.230 -1.996 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.164 11.866 -2.522 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.684 12.107 -1.654 1.00 0.00 H new ATOM 324 N PHE A 20 -12.617 5.114 -1.314 1.00 0.00 N ATOM 325 CA PHE A 20 -12.877 3.865 -0.593 1.00 0.00 C ATOM 326 C PHE A 20 -11.656 3.648 0.319 1.00 0.00 C ATOM 327 O PHE A 20 -10.558 3.999 -0.101 1.00 0.00 O ATOM 328 CB PHE A 20 -13.019 2.634 -1.541 1.00 0.00 C ATOM 329 CG PHE A 20 -14.077 2.822 -2.617 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.437 2.553 -2.335 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.740 3.200 -3.940 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.416 2.635 -3.338 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.718 3.268 -4.944 1.00 0.00 C ATOM 334 CZ PHE A 20 -16.053 2.979 -4.643 1.00 0.00 C ATOM 0 H PHE A 20 -11.942 4.995 -2.070 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.819 3.948 -0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.058 2.438 -2.017 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.267 1.754 -0.948 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.727 2.280 -1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.715 3.440 -4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.450 2.432 -3.101 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.440 3.544 -5.950 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.803 3.022 -5.419 1.00 0.00 H new ATOM 344 N SER A 21 -11.768 3.082 1.563 1.00 0.00 N ATOM 345 CA SER A 21 -10.631 2.889 2.499 1.00 0.00 C ATOM 346 C SER A 21 -9.647 1.775 2.110 1.00 0.00 C ATOM 347 O SER A 21 -10.048 0.746 1.572 1.00 0.00 O ATOM 348 CB SER A 21 -11.087 2.691 3.985 1.00 0.00 C ATOM 349 OG SER A 21 -10.044 3.006 4.919 1.00 0.00 O ATOM 0 H SER A 21 -12.657 2.749 1.937 1.00 0.00 H new ATOM 0 HA SER A 21 -10.088 3.830 2.414 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.953 3.322 4.184 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.404 1.658 4.131 1.00 0.00 H new ATOM 0 HG SER A 21 -10.371 2.871 5.833 1.00 0.00 H new ATOM 355 N SER A 22 -8.325 1.991 2.351 1.00 0.00 N ATOM 356 CA SER A 22 -7.235 1.092 1.977 1.00 0.00 C ATOM 357 C SER A 22 -6.059 1.101 2.972 1.00 0.00 C ATOM 358 O SER A 22 -6.095 1.715 4.039 1.00 0.00 O ATOM 359 CB SER A 22 -6.679 1.527 0.577 1.00 0.00 C ATOM 360 OG SER A 22 -6.192 2.855 0.644 1.00 0.00 O ATOM 0 H SER A 22 -7.994 2.829 2.828 1.00 0.00 H new ATOM 0 HA SER A 22 -7.652 0.085 1.967 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.881 0.853 0.267 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.465 1.456 -0.174 1.00 0.00 H new ATOM 0 HG SER A 22 -5.428 2.954 0.038 1.00 0.00 H new ATOM 366 N PHE A 23 -4.957 0.447 2.513 1.00 0.00 N ATOM 367 CA PHE A 23 -3.626 0.297 3.107 1.00 0.00 C ATOM 368 C PHE A 23 -2.537 0.272 2.012 1.00 0.00 C ATOM 369 O PHE A 23 -2.750 -0.215 0.894 1.00 0.00 O ATOM 370 CB PHE A 23 -3.514 -1.026 3.943 1.00 0.00 C ATOM 371 CG PHE A 23 -4.236 -0.882 5.264 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.604 -0.278 6.365 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.577 -1.300 5.415 1.00 0.00 C ATOM 374 CE1 PHE A 23 -4.294 -0.047 7.563 1.00 0.00 C ATOM 375 CE2 PHE A 23 -6.273 -1.087 6.617 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.634 -0.443 7.685 1.00 0.00 C ATOM 0 H PHE A 23 -4.999 -0.037 1.616 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.477 1.153 3.765 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.938 -1.856 3.379 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.465 -1.264 4.119 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.567 0.014 6.286 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.076 -1.792 4.593 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.795 0.435 8.391 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.296 -1.418 6.717 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.173 -0.252 8.601 1.00 0.00 H new ATOM 386 N TYR A 24 -1.318 0.776 2.364 1.00 0.00 N ATOM 387 CA TYR A 24 -0.081 0.772 1.562 1.00 0.00 C ATOM 388 C TYR A 24 1.134 0.552 2.483 1.00 0.00 C ATOM 389 O TYR A 24 1.080 0.892 3.667 1.00 0.00 O ATOM 390 CB TYR A 24 0.095 1.996 0.571 1.00 0.00 C ATOM 391 CG TYR A 24 0.652 3.299 1.143 1.00 0.00 C ATOM 392 CD1 TYR A 24 -0.193 4.245 1.750 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.036 3.594 1.072 1.00 0.00 C ATOM 394 CE1 TYR A 24 0.300 5.473 2.221 1.00 0.00 C ATOM 395 CE2 TYR A 24 2.547 4.792 1.623 1.00 0.00 C ATOM 396 CZ TYR A 24 1.672 5.751 2.138 1.00 0.00 C ATOM 397 OH TYR A 24 2.186 6.994 2.570 1.00 0.00 O ATOM 0 H TYR A 24 -1.176 1.220 3.271 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.162 -0.070 0.874 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.750 1.679 -0.240 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.878 2.212 0.129 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.244 4.022 1.856 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.707 2.897 0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.375 6.201 2.646 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.613 4.965 1.646 1.00 0.00 H new ATOM 0 HH TYR A 24 1.513 7.455 3.113 1.00 0.00 H new ATOM 407 N PHE A 25 2.272 -0.002 1.956 1.00 0.00 N ATOM 408 CA PHE A 25 3.511 -0.217 2.695 1.00 0.00 C ATOM 409 C PHE A 25 4.387 1.003 2.425 1.00 0.00 C ATOM 410 O PHE A 25 4.678 1.322 1.270 1.00 0.00 O ATOM 411 CB PHE A 25 4.275 -1.542 2.278 1.00 0.00 C ATOM 412 CG PHE A 25 5.148 -1.999 3.402 1.00 0.00 C ATOM 413 CD1 PHE A 25 4.616 -2.828 4.418 1.00 0.00 C ATOM 414 CD2 PHE A 25 6.509 -1.665 3.426 1.00 0.00 C ATOM 415 CE1 PHE A 25 5.387 -3.269 5.492 1.00 0.00 C ATOM 416 CE2 PHE A 25 7.300 -2.182 4.454 1.00 0.00 C ATOM 417 CZ PHE A 25 6.743 -2.929 5.500 1.00 0.00 C ATOM 0 H PHE A 25 2.330 -0.309 0.985 1.00 0.00 H new ATOM 0 HA PHE A 25 3.280 -0.341 3.753 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.557 -2.322 2.023 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.878 -1.360 1.388 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.580 -3.128 4.359 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.935 -1.024 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.952 -3.853 6.290 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.365 -2.002 4.442 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.368 -3.246 6.322 1.00 0.00 H new ATOM 427 N LYS A 26 4.804 1.734 3.488 1.00 0.00 N ATOM 428 CA LYS A 26 5.650 2.881 3.356 1.00 0.00 C ATOM 429 C LYS A 26 7.110 2.487 3.556 1.00 0.00 C ATOM 430 O LYS A 26 7.575 2.249 4.670 1.00 0.00 O ATOM 431 CB LYS A 26 5.137 3.890 4.341 1.00 0.00 C ATOM 432 CG LYS A 26 5.819 5.216 4.516 1.00 0.00 C ATOM 433 CD LYS A 26 5.753 6.266 3.411 1.00 0.00 C ATOM 434 CE LYS A 26 6.424 5.842 2.121 1.00 0.00 C ATOM 435 NZ LYS A 26 6.935 6.996 1.348 1.00 0.00 N ATOM 0 H LYS A 26 4.546 1.520 4.451 1.00 0.00 H new ATOM 0 HA LYS A 26 5.623 3.320 2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.100 4.097 4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.125 3.406 5.317 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.413 5.672 5.419 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.873 5.014 4.707 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.708 6.499 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.220 7.184 3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.248 5.166 2.348 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.713 5.285 1.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.385 6.656 0.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.146 7.629 1.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.633 7.514 1.919 1.00 0.00 H new ATOM 449 N TRP A 27 7.861 2.373 2.434 1.00 0.00 N ATOM 450 CA TRP A 27 9.249 1.922 2.262 1.00 0.00 C ATOM 451 C TRP A 27 10.319 2.507 3.182 1.00 0.00 C ATOM 452 O TRP A 27 11.145 1.785 3.739 1.00 0.00 O ATOM 453 CB TRP A 27 9.597 2.091 0.752 1.00 0.00 C ATOM 454 CG TRP A 27 11.025 2.256 0.263 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.647 3.322 -0.310 1.00 0.00 C ATOM 456 CD2 TRP A 27 11.998 1.214 0.364 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.966 3.011 -0.556 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.203 1.717 -0.153 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.898 -0.078 0.842 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.348 0.926 -0.201 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.041 -0.883 0.801 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.256 -0.393 0.283 1.00 0.00 C ATOM 0 H TRP A 27 7.457 2.625 1.532 1.00 0.00 H new ATOM 0 HA TRP A 27 9.276 0.882 2.587 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.188 1.221 0.237 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.043 2.960 0.398 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.178 4.268 -0.537 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.655 3.638 -0.970 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.966 -0.455 1.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.276 1.312 -0.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.991 -1.896 1.172 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.124 -1.035 0.257 1.00 0.00 H new ATOM 473 N THR A 28 10.306 3.853 3.359 1.00 0.00 N ATOM 474 CA THR A 28 11.225 4.610 4.206 1.00 0.00 C ATOM 475 C THR A 28 10.861 4.544 5.690 1.00 0.00 C ATOM 476 O THR A 28 11.715 4.775 6.539 1.00 0.00 O ATOM 477 CB THR A 28 11.423 6.057 3.734 1.00 0.00 C ATOM 478 OG1 THR A 28 10.200 6.635 3.284 1.00 0.00 O ATOM 479 CG2 THR A 28 12.380 6.035 2.529 1.00 0.00 C ATOM 0 H THR A 28 9.624 4.451 2.892 1.00 0.00 H new ATOM 0 HA THR A 28 12.188 4.112 4.097 1.00 0.00 H new ATOM 0 HB THR A 28 11.809 6.640 4.570 1.00 0.00 H new ATOM 0 HG1 THR A 28 10.362 7.557 2.992 1.00 0.00 H new ATOM 0 HG21 THR A 28 12.539 7.053 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.334 5.603 2.830 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.945 5.434 1.730 1.00 0.00 H new ATOM 487 N ALA A 29 9.594 4.166 6.035 1.00 0.00 N ATOM 488 CA ALA A 29 9.149 3.916 7.411 1.00 0.00 C ATOM 489 C ALA A 29 9.412 2.462 7.823 1.00 0.00 C ATOM 490 O ALA A 29 9.821 2.169 8.946 1.00 0.00 O ATOM 491 CB ALA A 29 7.633 4.221 7.568 1.00 0.00 C ATOM 0 H ALA A 29 8.856 4.029 5.345 1.00 0.00 H new ATOM 0 HA ALA A 29 9.721 4.580 8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.328 4.028 8.596 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.445 5.267 7.324 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.062 3.583 6.894 1.00 0.00 H new ATOM 497 N LYS A 30 9.148 1.531 6.863 1.00 0.00 N ATOM 498 CA LYS A 30 9.301 0.078 6.925 1.00 0.00 C ATOM 499 C LYS A 30 8.183 -0.618 7.702 1.00 0.00 C ATOM 500 O LYS A 30 8.361 -1.679 8.296 1.00 0.00 O ATOM 501 CB LYS A 30 10.740 -0.405 7.294 1.00 0.00 C ATOM 502 CG LYS A 30 11.177 -1.703 6.574 1.00 0.00 C ATOM 503 CD LYS A 30 11.425 -1.502 5.063 1.00 0.00 C ATOM 504 CE LYS A 30 12.880 -1.642 4.604 1.00 0.00 C ATOM 505 NZ LYS A 30 13.271 -3.070 4.543 1.00 0.00 N ATOM 0 H LYS A 30 8.792 1.821 5.952 1.00 0.00 H new ATOM 0 HA LYS A 30 9.176 -0.258 5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.450 0.387 7.054 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.793 -0.565 8.371 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.088 -2.080 7.039 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.409 -2.464 6.712 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.819 -2.224 4.515 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.069 -0.510 4.784 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.004 -1.183 3.623 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.537 -1.108 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.304 -3.151 4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.812 -3.589 5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.972 -3.473 3.632 1.00 0.00 H new ATOM 519 N LYS A 31 6.973 -0.002 7.663 1.00 0.00 N ATOM 520 CA LYS A 31 5.735 -0.466 8.250 1.00 0.00 C ATOM 521 C LYS A 31 4.597 0.029 7.356 1.00 0.00 C ATOM 522 O LYS A 31 4.776 0.884 6.480 1.00 0.00 O ATOM 523 CB LYS A 31 5.635 0.019 9.731 1.00 0.00 C ATOM 524 CG LYS A 31 4.417 -0.401 10.588 1.00 0.00 C ATOM 525 CD LYS A 31 4.145 -1.921 10.690 1.00 0.00 C ATOM 526 CE LYS A 31 2.911 -2.266 11.556 1.00 0.00 C ATOM 527 NZ LYS A 31 2.581 -3.719 11.504 1.00 0.00 N ATOM 0 H LYS A 31 6.852 0.890 7.183 1.00 0.00 H new ATOM 0 HA LYS A 31 5.681 -1.554 8.298 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.532 -0.322 10.248 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.668 1.108 9.721 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.556 -0.009 11.596 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.528 0.079 10.179 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.001 -2.325 9.688 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.023 -2.413 11.109 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.100 -1.974 12.589 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.054 -1.687 11.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.748 -3.907 12.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.375 -3.993 10.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.389 -4.271 11.856 1.00 0.00 H new ATOM 541 N CYS A 32 3.374 -0.516 7.579 1.00 0.00 N ATOM 542 CA CYS A 32 2.111 -0.225 6.902 1.00 0.00 C ATOM 543 C CYS A 32 1.421 1.050 7.359 1.00 0.00 C ATOM 544 O CYS A 32 1.344 1.341 8.552 1.00 0.00 O ATOM 545 CB CYS A 32 1.112 -1.404 7.129 1.00 0.00 C ATOM 546 SG CYS A 32 1.711 -2.840 6.244 1.00 0.00 S ATOM 0 H CYS A 32 3.250 -1.228 8.299 1.00 0.00 H new ATOM 0 HA CYS A 32 2.376 -0.092 5.853 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.023 -1.625 8.193 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.118 -1.130 6.777 1.00 0.00 H new ATOM 551 N LEU A 33 0.876 1.817 6.378 1.00 0.00 N ATOM 552 CA LEU A 33 0.102 3.034 6.578 1.00 0.00 C ATOM 553 C LEU A 33 -1.280 2.873 5.919 1.00 0.00 C ATOM 554 O LEU A 33 -1.383 2.166 4.909 1.00 0.00 O ATOM 555 CB LEU A 33 0.765 4.294 5.913 1.00 0.00 C ATOM 556 CG LEU A 33 2.209 4.677 6.314 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.448 6.137 5.915 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.522 4.561 7.811 1.00 0.00 C ATOM 0 H LEU A 33 0.978 1.579 5.391 1.00 0.00 H new ATOM 0 HA LEU A 33 0.041 3.185 7.656 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.752 4.143 4.834 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.126 5.152 6.122 1.00 0.00 H new ATOM 0 HG LEU A 33 2.856 3.967 5.799 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.462 6.428 6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.318 6.246 4.838 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.734 6.777 6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.557 4.851 7.990 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.859 5.218 8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.373 3.531 8.135 1.00 0.00 H new ATOM 570 N PRO A 34 -2.383 3.471 6.407 1.00 0.00 N ATOM 571 CA PRO A 34 -3.638 3.558 5.665 1.00 0.00 C ATOM 572 C PRO A 34 -3.633 4.733 4.678 1.00 0.00 C ATOM 573 O PRO A 34 -2.891 5.707 4.828 1.00 0.00 O ATOM 574 CB PRO A 34 -4.660 3.790 6.801 1.00 0.00 C ATOM 575 CG PRO A 34 -3.904 4.642 7.845 1.00 0.00 C ATOM 576 CD PRO A 34 -2.434 4.215 7.668 1.00 0.00 C ATOM 0 HA PRO A 34 -3.844 2.681 5.051 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.547 4.308 6.435 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.996 2.846 7.230 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.036 5.709 7.663 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.259 4.445 8.856 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.776 5.083 7.637 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.104 3.595 8.501 1.00 0.00 H new ATOM 584 N PHE A 35 -4.538 4.612 3.688 1.00 0.00 N ATOM 585 CA PHE A 35 -4.886 5.673 2.750 1.00 0.00 C ATOM 586 C PHE A 35 -6.328 5.395 2.364 1.00 0.00 C ATOM 587 O PHE A 35 -7.028 4.652 3.053 1.00 0.00 O ATOM 588 CB PHE A 35 -3.868 5.987 1.573 1.00 0.00 C ATOM 589 CG PHE A 35 -3.795 5.084 0.348 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.482 3.716 0.476 1.00 0.00 C ATOM 591 CD2 PHE A 35 -4.040 5.593 -0.958 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.463 2.865 -0.641 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.016 4.734 -2.073 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.736 3.372 -1.912 1.00 0.00 C ATOM 0 H PHE A 35 -5.055 3.748 3.522 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.791 6.646 3.231 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.089 6.993 1.217 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.870 6.016 2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.252 3.314 1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.246 6.644 -1.095 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.237 1.816 -0.516 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.215 5.128 -3.059 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.731 2.715 -2.769 1.00 0.00 H new ATOM 604 N LEU A 36 -6.806 5.943 1.231 1.00 0.00 N ATOM 605 CA LEU A 36 -8.101 5.733 0.646 1.00 0.00 C ATOM 606 C LEU A 36 -7.768 5.681 -0.839 1.00 0.00 C ATOM 607 O LEU A 36 -6.781 6.281 -1.248 1.00 0.00 O ATOM 608 CB LEU A 36 -9.090 6.924 0.906 1.00 0.00 C ATOM 609 CG LEU A 36 -9.250 7.462 2.345 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.993 8.808 2.340 1.00 0.00 C ATOM 611 CD2 LEU A 36 -9.967 6.482 3.269 1.00 0.00 C ATOM 0 H LEU A 36 -6.240 6.587 0.677 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.597 4.852 1.053 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.776 7.756 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.076 6.615 0.558 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.242 7.599 2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.096 9.171 3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.429 9.533 1.753 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.982 8.676 1.901 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.050 6.916 4.266 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.964 6.277 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.400 5.552 3.324 1.00 0.00 H new ATOM 623 N PHE A 37 -8.559 4.989 -1.671 1.00 0.00 N ATOM 624 CA PHE A 37 -8.410 4.867 -3.127 1.00 0.00 C ATOM 625 C PHE A 37 -9.716 5.389 -3.703 1.00 0.00 C ATOM 626 O PHE A 37 -10.786 4.981 -3.260 1.00 0.00 O ATOM 627 CB PHE A 37 -8.080 3.384 -3.542 1.00 0.00 C ATOM 628 CG PHE A 37 -8.221 2.955 -5.014 1.00 0.00 C ATOM 629 CD1 PHE A 37 -8.153 3.788 -6.174 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.501 1.591 -5.228 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.508 3.298 -7.435 1.00 0.00 C ATOM 632 CE2 PHE A 37 -8.806 1.086 -6.501 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.832 1.952 -7.600 1.00 0.00 C ATOM 0 H PHE A 37 -9.366 4.470 -1.325 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.571 5.443 -3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.052 3.183 -3.241 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.720 2.730 -2.949 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.822 4.811 -6.075 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -8.480 0.914 -4.387 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.531 3.965 -8.284 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -9.019 0.035 -6.632 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.103 1.578 -8.576 1.00 0.00 H new ATOM 643 N SER A 38 -9.674 6.317 -4.710 1.00 0.00 N ATOM 644 CA SER A 38 -10.865 6.891 -5.350 1.00 0.00 C ATOM 645 C SER A 38 -11.490 5.941 -6.355 1.00 0.00 C ATOM 646 O SER A 38 -12.415 5.208 -6.043 1.00 0.00 O ATOM 647 CB SER A 38 -10.652 8.325 -5.960 1.00 0.00 C ATOM 648 OG SER A 38 -9.776 8.410 -7.086 1.00 0.00 O ATOM 0 H SER A 38 -8.799 6.678 -5.090 1.00 0.00 H new ATOM 0 HA SER A 38 -11.575 7.030 -4.534 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.625 8.720 -6.253 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.266 8.976 -5.176 1.00 0.00 H new ATOM 0 HG SER A 38 -8.965 7.889 -6.909 1.00 0.00 H new ATOM 654 N GLY A 39 -10.959 5.907 -7.578 1.00 0.00 N ATOM 655 CA GLY A 39 -11.380 4.944 -8.582 1.00 0.00 C ATOM 656 C GLY A 39 -10.657 5.222 -9.853 1.00 0.00 C ATOM 657 O GLY A 39 -9.906 4.400 -10.369 1.00 0.00 O ATOM 0 H GLY A 39 -10.229 6.545 -7.894 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.169 3.930 -8.243 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.457 5.010 -8.739 1.00 0.00 H new ATOM 661 N CYS A 40 -10.847 6.455 -10.393 1.00 0.00 N ATOM 662 CA CYS A 40 -10.251 6.970 -11.620 1.00 0.00 C ATOM 663 C CYS A 40 -8.846 7.536 -11.409 1.00 0.00 C ATOM 664 O CYS A 40 -8.607 8.740 -11.331 1.00 0.00 O ATOM 665 CB CYS A 40 -11.198 7.943 -12.406 1.00 0.00 C ATOM 666 SG CYS A 40 -11.566 9.601 -11.706 1.00 0.00 S ATOM 0 H CYS A 40 -11.456 7.141 -9.947 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.124 6.104 -12.270 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.765 8.094 -13.395 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -12.149 7.430 -12.549 1.00 0.00 H new ATOM 0 HG CYS A 40 -10.493 10.089 -11.158 1.00 0.00 H new ATOM 671 N GLY A 41 -7.863 6.611 -11.338 1.00 0.00 N ATOM 672 CA GLY A 41 -6.443 6.936 -11.255 1.00 0.00 C ATOM 673 C GLY A 41 -5.584 6.032 -10.408 1.00 0.00 C ATOM 674 O GLY A 41 -4.494 6.454 -10.038 1.00 0.00 O ATOM 0 H GLY A 41 -8.048 5.608 -11.338 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.036 6.940 -12.266 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.349 7.951 -10.870 1.00 0.00 H new ATOM 678 N GLY A 42 -6.006 4.775 -10.081 1.00 0.00 N ATOM 679 CA GLY A 42 -5.213 3.786 -9.341 1.00 0.00 C ATOM 680 C GLY A 42 -4.017 3.119 -10.014 1.00 0.00 C ATOM 681 O GLY A 42 -3.697 3.351 -11.179 1.00 0.00 O ATOM 0 H GLY A 42 -6.930 4.428 -10.337 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.848 4.272 -8.436 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.892 2.994 -9.025 1.00 0.00 H new ATOM 685 N ASN A 43 -3.306 2.287 -9.219 1.00 0.00 N ATOM 686 CA ASN A 43 -2.065 1.622 -9.590 1.00 0.00 C ATOM 687 C ASN A 43 -2.113 0.175 -9.115 1.00 0.00 C ATOM 688 O ASN A 43 -3.170 -0.417 -8.918 1.00 0.00 O ATOM 689 CB ASN A 43 -0.886 2.445 -8.962 1.00 0.00 C ATOM 690 CG ASN A 43 0.500 2.194 -9.533 1.00 0.00 C ATOM 691 OD1 ASN A 43 0.743 1.340 -10.377 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.508 2.930 -9.025 1.00 0.00 N ATOM 0 H ASN A 43 -3.603 2.061 -8.270 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.917 1.587 -10.669 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.113 3.505 -9.074 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.857 2.236 -7.893 1.00 0.00 H new ATOM 0 HD21 ASN A 43 2.464 2.774 -9.344 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.315 3.643 -8.322 1.00 0.00 H new ATOM 699 N ALA A 44 -0.931 -0.457 -8.923 1.00 0.00 N ATOM 700 CA ALA A 44 -0.771 -1.848 -8.537 1.00 0.00 C ATOM 701 C ALA A 44 -0.493 -2.060 -7.041 1.00 0.00 C ATOM 702 O ALA A 44 -0.639 -3.162 -6.518 1.00 0.00 O ATOM 703 CB ALA A 44 0.333 -2.463 -9.442 1.00 0.00 C ATOM 0 H ALA A 44 -0.038 0.021 -9.042 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.719 -2.363 -8.690 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.479 -3.510 -9.178 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.029 -2.391 -10.486 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.267 -1.919 -9.298 1.00 0.00 H new ATOM 709 N ASN A 45 -0.098 -1.000 -6.281 1.00 0.00 N ATOM 710 CA ASN A 45 0.220 -1.115 -4.848 1.00 0.00 C ATOM 711 C ASN A 45 -1.007 -0.771 -4.000 1.00 0.00 C ATOM 712 O ASN A 45 -1.040 0.278 -3.361 1.00 0.00 O ATOM 713 CB ASN A 45 1.382 -0.147 -4.404 1.00 0.00 C ATOM 714 CG ASN A 45 1.992 -0.477 -3.019 1.00 0.00 C ATOM 715 OD1 ASN A 45 1.958 -1.613 -2.567 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.554 0.532 -2.317 1.00 0.00 N ATOM 0 H ASN A 45 0.005 -0.055 -6.650 1.00 0.00 H new ATOM 0 HA ASN A 45 0.535 -2.147 -4.693 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.173 -0.180 -5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.002 0.874 -4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.957 0.351 -1.398 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.575 1.474 -2.707 1.00 0.00 H new ATOM 723 N ARG A 46 -2.025 -1.658 -3.927 1.00 0.00 N ATOM 724 CA ARG A 46 -3.132 -1.450 -2.998 1.00 0.00 C ATOM 725 C ARG A 46 -3.485 -2.757 -2.322 1.00 0.00 C ATOM 726 O ARG A 46 -3.680 -3.813 -2.921 1.00 0.00 O ATOM 727 CB ARG A 46 -4.349 -0.645 -3.525 1.00 0.00 C ATOM 728 CG ARG A 46 -5.034 -1.169 -4.794 1.00 0.00 C ATOM 729 CD ARG A 46 -4.524 -0.517 -6.094 1.00 0.00 C ATOM 730 NE ARG A 46 -5.048 0.895 -6.117 1.00 0.00 N ATOM 731 CZ ARG A 46 -4.351 2.035 -6.149 1.00 0.00 C ATOM 732 NH1 ARG A 46 -3.042 2.242 -6.110 1.00 0.00 N ATOM 733 NH2 ARG A 46 -5.080 3.123 -6.223 1.00 0.00 N ATOM 0 H ARG A 46 -2.093 -2.504 -4.492 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.762 -0.755 -2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.095 -0.600 -2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.023 0.378 -3.714 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.885 -2.247 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.108 -1.000 -4.712 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.435 -0.524 -6.127 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.873 -1.071 -6.965 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.063 0.994 -6.107 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.402 1.450 -6.045 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.675 3.193 -6.145 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.097 3.054 -6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.630 4.038 -6.252 1.00 0.00 H new ATOM 747 N PHE A 47 -3.520 -2.688 -0.971 1.00 0.00 N ATOM 748 CA PHE A 47 -3.730 -3.777 -0.041 1.00 0.00 C ATOM 749 C PHE A 47 -5.110 -3.645 0.570 1.00 0.00 C ATOM 750 O PHE A 47 -5.572 -2.533 0.846 1.00 0.00 O ATOM 751 CB PHE A 47 -2.635 -3.710 1.077 1.00 0.00 C ATOM 752 CG PHE A 47 -1.224 -3.769 0.504 1.00 0.00 C ATOM 753 CD1 PHE A 47 -0.827 -4.676 -0.509 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.246 -2.874 0.983 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.474 -4.643 -1.038 1.00 0.00 C ATOM 756 CE2 PHE A 47 1.066 -2.893 0.496 1.00 0.00 C ATOM 757 CZ PHE A 47 1.425 -3.765 -0.521 1.00 0.00 C ATOM 0 H PHE A 47 -3.391 -1.799 -0.487 1.00 0.00 H new ATOM 0 HA PHE A 47 -3.658 -4.735 -0.556 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.756 -2.789 1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.778 -4.537 1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.534 -5.403 -0.880 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.516 -2.157 1.744 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.739 -5.303 -1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.804 -2.224 0.915 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.433 -3.764 -0.909 1.00 0.00 H new ATOM 767 N GLN A 48 -5.773 -4.817 0.793 1.00 0.00 N ATOM 768 CA GLN A 48 -7.118 -5.016 1.338 1.00 0.00 C ATOM 769 C GLN A 48 -7.254 -4.584 2.810 1.00 0.00 C ATOM 770 O GLN A 48 -7.887 -3.582 3.142 1.00 0.00 O ATOM 771 CB GLN A 48 -7.523 -6.529 1.134 1.00 0.00 C ATOM 772 CG GLN A 48 -7.596 -7.002 -0.360 1.00 0.00 C ATOM 773 CD GLN A 48 -7.826 -8.510 -0.564 1.00 0.00 C ATOM 774 OE1 GLN A 48 -8.832 -8.905 -1.134 1.00 0.00 O ATOM 775 NE2 GLN A 48 -6.917 -9.423 -0.163 1.00 0.00 N ATOM 0 H GLN A 48 -5.331 -5.709 0.573 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.805 -4.368 0.794 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.805 -7.156 1.663 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.495 -6.695 1.599 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.400 -6.459 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.667 -6.723 -0.858 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.068 -9.121 0.315 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.079 -10.415 -0.338 1.00 0.00 H new ATOM 784 N THR A 49 -6.598 -5.328 3.732 1.00 0.00 N ATOM 785 CA THR A 49 -6.554 -5.039 5.163 1.00 0.00 C ATOM 786 C THR A 49 -5.109 -4.812 5.572 1.00 0.00 C ATOM 787 O THR A 49 -4.171 -5.102 4.830 1.00 0.00 O ATOM 788 CB THR A 49 -7.195 -6.131 6.043 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.672 -7.438 5.818 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.696 -6.192 5.740 1.00 0.00 C ATOM 0 H THR A 49 -6.074 -6.167 3.481 1.00 0.00 H new ATOM 0 HA THR A 49 -7.153 -4.143 5.329 1.00 0.00 H new ATOM 0 HB THR A 49 -6.976 -5.854 7.074 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.122 -8.077 6.410 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.161 -6.961 6.357 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.151 -5.226 5.960 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.845 -6.432 4.687 1.00 0.00 H new ATOM 798 N ILE A 50 -4.894 -4.338 6.830 1.00 0.00 N ATOM 799 CA ILE A 50 -3.615 -4.055 7.493 1.00 0.00 C ATOM 800 C ILE A 50 -2.641 -5.234 7.623 1.00 0.00 C ATOM 801 O ILE A 50 -1.425 -5.062 7.635 1.00 0.00 O ATOM 802 CB ILE A 50 -3.885 -3.391 8.850 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.645 -2.697 9.472 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.633 -4.336 9.831 1.00 0.00 C ATOM 805 CD1 ILE A 50 -3.003 -1.720 10.597 1.00 0.00 C ATOM 0 H ILE A 50 -5.681 -4.132 7.445 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.084 -3.375 6.827 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.570 -2.568 8.645 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.968 -3.457 9.861 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.107 -2.160 8.691 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.800 -3.820 10.777 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.592 -4.623 9.400 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.032 -5.228 10.006 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.092 -1.268 10.990 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.656 -0.940 10.207 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.515 -2.257 11.396 1.00 0.00 H new ATOM 817 N GLY A 51 -3.156 -6.492 7.660 1.00 0.00 N ATOM 818 CA GLY A 51 -2.352 -7.711 7.683 1.00 0.00 C ATOM 819 C GLY A 51 -1.920 -8.250 6.334 1.00 0.00 C ATOM 820 O GLY A 51 -0.975 -9.027 6.278 1.00 0.00 O ATOM 0 H GLY A 51 -4.160 -6.674 7.675 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.459 -7.522 8.279 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.920 -8.487 8.197 1.00 0.00 H new ATOM 824 N GLU A 52 -2.545 -7.831 5.188 1.00 0.00 N ATOM 825 CA GLU A 52 -2.125 -8.253 3.840 1.00 0.00 C ATOM 826 C GLU A 52 -0.957 -7.400 3.326 1.00 0.00 C ATOM 827 O GLU A 52 -0.127 -7.830 2.526 1.00 0.00 O ATOM 828 CB GLU A 52 -3.324 -8.213 2.850 1.00 0.00 C ATOM 829 CG GLU A 52 -3.083 -8.786 1.418 1.00 0.00 C ATOM 830 CD GLU A 52 -2.862 -10.323 1.394 1.00 0.00 C ATOM 831 OE1 GLU A 52 -3.807 -11.056 1.786 1.00 0.00 O ATOM 832 OE2 GLU A 52 -1.753 -10.762 0.987 1.00 0.00 O ATOM 0 H GLU A 52 -3.345 -7.198 5.188 1.00 0.00 H new ATOM 0 HA GLU A 52 -1.775 -9.283 3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.152 -8.762 3.299 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.646 -7.176 2.750 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.938 -8.540 0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.214 -8.295 0.981 1.00 0.00 H new ATOM 839 N CYS A 53 -0.854 -6.145 3.853 1.00 0.00 N ATOM 840 CA CYS A 53 0.189 -5.140 3.581 1.00 0.00 C ATOM 841 C CYS A 53 1.649 -5.561 3.928 1.00 0.00 C ATOM 842 O CYS A 53 2.607 -5.369 3.181 1.00 0.00 O ATOM 843 CB CYS A 53 -0.274 -3.790 4.262 1.00 0.00 C ATOM 844 SG CYS A 53 0.957 -2.461 4.397 1.00 0.00 S ATOM 0 H CYS A 53 -1.545 -5.798 4.518 1.00 0.00 H new ATOM 0 HA CYS A 53 0.271 -5.013 2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.126 -3.405 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.630 -4.023 5.265 1.00 0.00 H new ATOM 849 N ARG A 54 1.820 -6.173 5.110 1.00 0.00 N ATOM 850 CA ARG A 54 3.076 -6.696 5.645 1.00 0.00 C ATOM 851 C ARG A 54 3.439 -8.091 5.113 1.00 0.00 C ATOM 852 O ARG A 54 4.593 -8.511 5.120 1.00 0.00 O ATOM 853 CB ARG A 54 2.987 -6.606 7.167 1.00 0.00 C ATOM 854 CG ARG A 54 1.976 -7.563 7.802 1.00 0.00 C ATOM 855 CD ARG A 54 1.378 -6.978 9.080 1.00 0.00 C ATOM 856 NE ARG A 54 0.604 -8.087 9.767 1.00 0.00 N ATOM 857 CZ ARG A 54 0.708 -8.346 11.070 1.00 0.00 C ATOM 858 NH1 ARG A 54 1.175 -7.501 11.981 1.00 0.00 N ATOM 859 NH2 ARG A 54 0.336 -9.548 11.466 1.00 0.00 N ATOM 0 H ARG A 54 1.039 -6.322 5.749 1.00 0.00 H new ATOM 0 HA ARG A 54 3.913 -6.092 5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.972 -6.807 7.588 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.724 -5.585 7.443 1.00 0.00 H new ATOM 0 HG2 ARG A 54 1.178 -7.776 7.090 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.463 -8.511 8.028 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.164 -6.597 9.732 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.722 -6.139 8.848 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.025 -8.661 9.206 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.488 -6.572 11.701 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.220 -7.781 12.961 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.010 -10.225 10.786 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.394 -9.801 12.452 1.00 0.00 H new ATOM 873 N LYS A 55 2.442 -8.833 4.558 1.00 0.00 N ATOM 874 CA LYS A 55 2.567 -10.170 3.964 1.00 0.00 C ATOM 875 C LYS A 55 3.220 -10.195 2.571 1.00 0.00 C ATOM 876 O LYS A 55 3.694 -11.223 2.087 1.00 0.00 O ATOM 877 CB LYS A 55 1.143 -10.788 3.968 1.00 0.00 C ATOM 878 CG LYS A 55 1.035 -12.286 3.662 1.00 0.00 C ATOM 879 CD LYS A 55 -0.352 -12.878 3.971 1.00 0.00 C ATOM 880 CE LYS A 55 -0.736 -12.851 5.462 1.00 0.00 C ATOM 881 NZ LYS A 55 -2.049 -13.520 5.650 1.00 0.00 N ATOM 0 H LYS A 55 1.484 -8.486 4.517 1.00 0.00 H new ATOM 0 HA LYS A 55 3.259 -10.764 4.561 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.699 -10.609 4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.537 -10.249 3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.265 -12.451 2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.787 -12.822 4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.103 -12.328 3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.380 -13.909 3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.028 -13.355 6.054 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.787 -11.821 5.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.307 -13.501 6.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.775 -13.021 5.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.985 -14.507 5.327 1.00 0.00 H new ATOM 895 N LYS A 56 3.293 -9.014 1.898 1.00 0.00 N ATOM 896 CA LYS A 56 3.941 -8.795 0.608 1.00 0.00 C ATOM 897 C LYS A 56 5.301 -8.075 0.790 1.00 0.00 C ATOM 898 O LYS A 56 6.183 -8.137 -0.073 1.00 0.00 O ATOM 899 CB LYS A 56 2.965 -7.996 -0.349 1.00 0.00 C ATOM 900 CG LYS A 56 2.619 -8.737 -1.661 1.00 0.00 C ATOM 901 CD LYS A 56 1.730 -7.975 -2.684 1.00 0.00 C ATOM 902 CE LYS A 56 0.248 -7.949 -2.297 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.523 -7.172 -3.293 1.00 0.00 N ATOM 0 H LYS A 56 2.878 -8.160 2.271 1.00 0.00 H new ATOM 0 HA LYS A 56 4.155 -9.757 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.041 -7.782 0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.420 -7.037 -0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.552 -9.005 -2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.116 -9.669 -1.402 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.092 -6.951 -2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.834 -8.441 -3.664 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.139 -8.966 -2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.130 -7.506 -1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.507 -7.074 -2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.098 -6.229 -3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.506 -7.667 -4.208 1.00 0.00 H new ATOM 917 N CYS A 57 5.471 -7.323 1.915 1.00 0.00 N ATOM 918 CA CYS A 57 6.576 -6.402 2.156 1.00 0.00 C ATOM 919 C CYS A 57 7.368 -6.558 3.444 1.00 0.00 C ATOM 920 O CYS A 57 8.189 -5.697 3.729 1.00 0.00 O ATOM 921 CB CYS A 57 6.047 -4.943 2.108 1.00 0.00 C ATOM 922 SG CYS A 57 5.857 -4.525 0.400 1.00 0.00 S ATOM 0 H CYS A 57 4.811 -7.356 2.692 1.00 0.00 H new ATOM 0 HA CYS A 57 7.280 -6.653 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.096 -4.859 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.744 -4.263 2.597 1.00 0.00 H new ATOM 927 N LEU A 58 7.213 -7.630 4.250 1.00 0.00 N ATOM 928 CA LEU A 58 8.097 -7.858 5.402 1.00 0.00 C ATOM 929 C LEU A 58 8.485 -9.318 5.569 1.00 0.00 C ATOM 930 O LEU A 58 9.448 -9.619 6.273 1.00 0.00 O ATOM 931 CB LEU A 58 7.537 -7.308 6.751 1.00 0.00 C ATOM 932 CG LEU A 58 7.956 -5.870 7.057 1.00 0.00 C ATOM 933 CD1 LEU A 58 7.254 -5.352 8.326 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.477 -5.699 7.205 1.00 0.00 C ATOM 0 H LEU A 58 6.492 -8.340 4.123 1.00 0.00 H new ATOM 0 HA LEU A 58 8.991 -7.283 5.160 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.449 -7.362 6.730 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.872 -7.954 7.562 1.00 0.00 H new ATOM 0 HG LEU A 58 7.646 -5.280 6.195 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.568 -4.327 8.523 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.174 -5.379 8.181 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.522 -5.983 9.173 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.706 -4.656 7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.836 -6.326 8.021 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.968 -5.994 6.278 1.00 0.00 H new ATOM 946 N GLY A 59 7.725 -10.264 4.951 1.00 0.00 N ATOM 947 CA GLY A 59 7.802 -11.713 5.112 1.00 0.00 C ATOM 948 C GLY A 59 7.056 -12.176 6.330 1.00 0.00 C ATOM 949 O GLY A 59 7.617 -12.880 7.162 1.00 0.00 O ATOM 0 H GLY A 59 6.999 -9.999 4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.392 -12.200 4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.846 -12.016 5.188 1.00 0.00 H new ATOM 953 N LYS A 60 5.777 -11.752 6.458 1.00 0.00 N ATOM 954 CA LYS A 60 4.921 -12.041 7.589 1.00 0.00 C ATOM 955 C LYS A 60 3.762 -12.945 7.101 1.00 0.00 C ATOM 956 O LYS A 60 2.714 -12.407 6.648 1.00 0.00 O ATOM 957 CB LYS A 60 4.364 -10.723 8.217 1.00 0.00 C ATOM 958 CG LYS A 60 5.382 -9.569 8.230 1.00 0.00 C ATOM 959 CD LYS A 60 5.105 -8.498 9.277 1.00 0.00 C ATOM 960 CE LYS A 60 5.760 -8.768 10.628 1.00 0.00 C ATOM 961 NZ LYS A 60 5.516 -7.620 11.525 1.00 0.00 N ATOM 962 OXT LYS A 60 3.943 -14.190 7.137 1.00 0.00 O ATOM 0 H LYS A 60 5.317 -11.184 5.746 1.00 0.00 H new ATOM 0 HA LYS A 60 5.493 -12.553 8.363 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.480 -10.411 7.661 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.043 -10.925 9.239 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.377 -9.980 8.403 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.396 -9.102 7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.455 -7.537 8.900 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.028 -8.412 9.418 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.354 -9.680 11.066 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.831 -8.924 10.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.961 -7.800 12.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.923 -6.759 11.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.492 -7.491 11.654 1.00 0.00 H new