USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 355 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -51:sc= 0.511 USER MOD Single : A 21 ASN : amide:sc= -0.784 K(o=-0.78,f=-1.8!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0104) USER MOD Single : A 29 MET CE :methyl -127:sc= 0 (180deg=-0.024) USER MOD Single : A 30 MET CE :methyl -124:sc= -0.247 (180deg=-1.53) USER MOD Single : A 35 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0277) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0175 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -7:sc= 0.735 USER MOD Single : A 47 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.261 -19.477 6.218 1.00 0.00 N ATOM 2 CA GLY A 1 10.981 -20.716 5.988 1.00 0.00 C ATOM 3 C GLY A 1 11.675 -20.742 4.640 1.00 0.00 C ATOM 4 O GLY A 1 11.043 -20.527 3.605 1.00 0.00 O ATOM 0 H1 GLY A 1 9.805 -19.509 7.152 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.926 -18.678 6.185 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.536 -19.355 5.482 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.721 -20.855 6.777 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.286 -21.554 6.052 1.00 0.00 H new ATOM 8 N SER A 2 12.978 -21.005 4.651 1.00 0.00 N ATOM 9 CA SER A 2 13.759 -21.053 3.421 1.00 0.00 C ATOM 10 C SER A 2 13.084 -21.946 2.384 1.00 0.00 C ATOM 11 O SER A 2 12.963 -21.577 1.216 1.00 0.00 O ATOM 12 CB SER A 2 15.172 -21.563 3.708 1.00 0.00 C ATOM 13 OG SER A 2 15.861 -20.689 4.586 1.00 0.00 O ATOM 0 H SER A 2 13.515 -21.188 5.499 1.00 0.00 H new ATOM 0 HA SER A 2 13.821 -20.042 3.019 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.120 -22.559 4.148 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.725 -21.656 2.774 1.00 0.00 H new ATOM 0 HG SER A 2 16.761 -21.038 4.755 1.00 0.00 H new ATOM 19 N SER A 3 12.648 -23.123 2.820 1.00 0.00 N ATOM 20 CA SER A 3 11.989 -24.072 1.930 1.00 0.00 C ATOM 21 C SER A 3 10.947 -23.371 1.064 1.00 0.00 C ATOM 22 O SER A 3 10.962 -23.487 -0.161 1.00 0.00 O ATOM 23 CB SER A 3 11.327 -25.188 2.740 1.00 0.00 C ATOM 24 OG SER A 3 10.450 -25.954 1.932 1.00 0.00 O ATOM 0 H SER A 3 12.739 -23.443 3.784 1.00 0.00 H new ATOM 0 HA SER A 3 12.746 -24.506 1.277 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.093 -25.836 3.166 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.774 -24.757 3.575 1.00 0.00 H new ATOM 0 HG SER A 3 10.041 -26.661 2.473 1.00 0.00 H new ATOM 30 N GLY A 4 10.043 -22.641 1.710 1.00 0.00 N ATOM 31 CA GLY A 4 9.006 -21.932 0.984 1.00 0.00 C ATOM 32 C GLY A 4 8.683 -20.586 1.602 1.00 0.00 C ATOM 33 O GLY A 4 8.609 -20.458 2.824 1.00 0.00 O ATOM 0 H GLY A 4 10.010 -22.528 2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.324 -21.787 -0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.103 -22.542 0.957 1.00 0.00 H new ATOM 37 N SER A 5 8.490 -19.579 0.756 1.00 0.00 N ATOM 38 CA SER A 5 8.179 -18.234 1.226 1.00 0.00 C ATOM 39 C SER A 5 6.682 -18.080 1.478 1.00 0.00 C ATOM 40 O SER A 5 6.266 -17.521 2.493 1.00 0.00 O ATOM 41 CB SER A 5 8.646 -17.193 0.207 1.00 0.00 C ATOM 42 OG SER A 5 10.029 -16.922 0.353 1.00 0.00 O ATOM 0 H SER A 5 8.544 -19.669 -0.259 1.00 0.00 H new ATOM 0 HA SER A 5 8.707 -18.073 2.166 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.447 -17.553 -0.802 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.076 -16.273 0.335 1.00 0.00 H new ATOM 0 HG SER A 5 10.304 -16.255 -0.311 1.00 0.00 H new ATOM 48 N SER A 6 5.877 -18.580 0.546 1.00 0.00 N ATOM 49 CA SER A 6 4.426 -18.495 0.664 1.00 0.00 C ATOM 50 C SER A 6 3.921 -19.378 1.801 1.00 0.00 C ATOM 51 O SER A 6 4.079 -20.597 1.773 1.00 0.00 O ATOM 52 CB SER A 6 3.762 -18.908 -0.651 1.00 0.00 C ATOM 53 OG SER A 6 3.930 -17.910 -1.643 1.00 0.00 O ATOM 0 H SER A 6 6.205 -19.048 -0.299 1.00 0.00 H new ATOM 0 HA SER A 6 4.164 -17.461 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.191 -19.847 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.699 -19.085 -0.485 1.00 0.00 H new ATOM 0 HG SER A 6 3.498 -18.199 -2.474 1.00 0.00 H new ATOM 59 N GLY A 7 3.310 -18.750 2.802 1.00 0.00 N ATOM 60 CA GLY A 7 2.791 -19.493 3.936 1.00 0.00 C ATOM 61 C GLY A 7 1.321 -19.217 4.185 1.00 0.00 C ATOM 62 O GLY A 7 0.498 -19.334 3.277 1.00 0.00 O ATOM 0 H GLY A 7 3.165 -17.741 2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.933 -20.560 3.764 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.362 -19.235 4.828 1.00 0.00 H new ATOM 66 N ASP A 8 0.990 -18.851 5.419 1.00 0.00 N ATOM 67 CA ASP A 8 -0.390 -18.559 5.786 1.00 0.00 C ATOM 68 C ASP A 8 -0.627 -17.053 5.854 1.00 0.00 C ATOM 69 O ASP A 8 0.229 -16.302 6.320 1.00 0.00 O ATOM 70 CB ASP A 8 -0.731 -19.203 7.130 1.00 0.00 C ATOM 71 CG ASP A 8 -2.204 -19.090 7.470 1.00 0.00 C ATOM 72 OD1 ASP A 8 -2.700 -17.949 7.591 1.00 0.00 O ATOM 73 OD2 ASP A 8 -2.862 -20.141 7.614 1.00 0.00 O ATOM 0 H ASP A 8 1.659 -18.750 6.182 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.040 -18.977 5.017 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.446 -20.255 7.108 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.143 -18.730 7.916 1.00 0.00 H new ATOM 78 N GLU A 9 -1.793 -16.621 5.385 1.00 0.00 N ATOM 79 CA GLU A 9 -2.141 -15.204 5.391 1.00 0.00 C ATOM 80 C GLU A 9 -1.041 -14.372 4.738 1.00 0.00 C ATOM 81 O GLU A 9 -0.707 -13.286 5.211 1.00 0.00 O ATOM 82 CB GLU A 9 -2.379 -14.722 6.824 1.00 0.00 C ATOM 83 CG GLU A 9 -3.416 -13.617 6.929 1.00 0.00 C ATOM 84 CD GLU A 9 -4.817 -14.151 7.155 1.00 0.00 C ATOM 85 OE1 GLU A 9 -5.071 -14.709 8.243 1.00 0.00 O ATOM 86 OE2 GLU A 9 -5.659 -14.011 6.244 1.00 0.00 O ATOM 0 H GLU A 9 -2.512 -17.231 4.996 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.058 -15.077 4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.697 -15.567 7.435 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.437 -14.365 7.240 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.149 -12.950 7.749 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.401 -13.022 6.016 1.00 0.00 H new ATOM 93 N GLY A 10 -0.482 -14.890 3.649 1.00 0.00 N ATOM 94 CA GLY A 10 0.573 -14.182 2.949 1.00 0.00 C ATOM 95 C GLY A 10 0.160 -13.755 1.554 1.00 0.00 C ATOM 96 O GLY A 10 0.926 -13.898 0.601 1.00 0.00 O ATOM 0 H GLY A 10 -0.741 -15.787 3.239 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.859 -13.302 3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.454 -14.821 2.884 1.00 0.00 H new ATOM 100 N TYR A 11 -1.055 -13.232 1.434 1.00 0.00 N ATOM 101 CA TYR A 11 -1.571 -12.787 0.144 1.00 0.00 C ATOM 102 C TYR A 11 -2.623 -11.696 0.325 1.00 0.00 C ATOM 103 O TYR A 11 -3.273 -11.613 1.367 1.00 0.00 O ATOM 104 CB TYR A 11 -2.170 -13.966 -0.623 1.00 0.00 C ATOM 105 CG TYR A 11 -3.302 -14.652 0.108 1.00 0.00 C ATOM 106 CD1 TYR A 11 -4.601 -14.167 0.028 1.00 0.00 C ATOM 107 CD2 TYR A 11 -3.072 -15.786 0.877 1.00 0.00 C ATOM 108 CE1 TYR A 11 -5.639 -14.790 0.695 1.00 0.00 C ATOM 109 CE2 TYR A 11 -4.103 -16.417 1.546 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.385 -15.915 1.452 1.00 0.00 C ATOM 111 OH TYR A 11 -6.415 -16.539 2.117 1.00 0.00 O ATOM 0 H TYR A 11 -1.701 -13.106 2.213 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.740 -12.374 -0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.533 -13.614 -1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.384 -14.694 -0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -4.804 -13.288 -0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -2.070 -16.181 0.953 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.643 -14.398 0.624 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.907 -17.298 2.139 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.068 -17.316 2.603 1.00 0.00 H new ATOM 121 N TRP A 12 -2.783 -10.863 -0.696 1.00 0.00 N ATOM 122 CA TRP A 12 -3.756 -9.778 -0.651 1.00 0.00 C ATOM 123 C TRP A 12 -4.750 -9.890 -1.802 1.00 0.00 C ATOM 124 O TRP A 12 -4.371 -10.185 -2.936 1.00 0.00 O ATOM 125 CB TRP A 12 -3.044 -8.425 -0.706 1.00 0.00 C ATOM 126 CG TRP A 12 -2.117 -8.288 -1.876 1.00 0.00 C ATOM 127 CD1 TRP A 12 -0.876 -8.842 -2.007 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.358 -7.549 -3.078 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.330 -8.491 -3.219 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.220 -7.699 -3.895 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.424 -6.776 -3.545 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.120 -7.104 -5.149 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.324 -6.186 -4.791 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.179 -6.352 -5.582 1.00 0.00 C ATOM 0 H TRP A 12 -2.252 -10.918 -1.565 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.305 -9.854 0.287 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.790 -7.631 -0.748 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -2.479 -8.282 0.215 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.394 -9.464 -1.267 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.589 -8.774 -3.560 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.311 -6.642 -2.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.238 -7.231 -5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.142 -5.587 -5.161 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.131 -5.878 -6.551 1.00 0.00 H new ATOM 145 N ASP A 13 -6.022 -9.653 -1.504 1.00 0.00 N ATOM 146 CA ASP A 13 -7.071 -9.726 -2.514 1.00 0.00 C ATOM 147 C ASP A 13 -7.156 -8.424 -3.305 1.00 0.00 C ATOM 148 O ASP A 13 -7.342 -7.350 -2.733 1.00 0.00 O ATOM 149 CB ASP A 13 -8.420 -10.029 -1.859 1.00 0.00 C ATOM 150 CG ASP A 13 -8.760 -9.047 -0.755 1.00 0.00 C ATOM 151 OD1 ASP A 13 -8.253 -9.224 0.372 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.535 -8.103 -1.018 1.00 0.00 O ATOM 0 H ASP A 13 -6.352 -9.408 -0.570 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.822 -10.533 -3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.203 -10.004 -2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.404 -11.039 -1.450 1.00 0.00 H new ATOM 157 N CYS A 14 -7.017 -8.528 -4.622 1.00 0.00 N ATOM 158 CA CYS A 14 -7.076 -7.359 -5.492 1.00 0.00 C ATOM 159 C CYS A 14 -8.500 -6.816 -5.577 1.00 0.00 C ATOM 160 O CYS A 14 -9.461 -7.510 -5.246 1.00 0.00 O ATOM 161 CB CYS A 14 -6.570 -7.713 -6.892 1.00 0.00 C ATOM 162 SG CYS A 14 -6.667 -6.342 -8.087 1.00 0.00 S ATOM 0 H CYS A 14 -6.863 -9.410 -5.111 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.436 -6.587 -5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.534 -8.045 -6.819 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.148 -8.555 -7.273 1.00 0.00 H new ATOM 167 N SER A 15 -8.626 -5.570 -6.023 1.00 0.00 N ATOM 168 CA SER A 15 -9.931 -4.932 -6.148 1.00 0.00 C ATOM 169 C SER A 15 -10.255 -4.640 -7.610 1.00 0.00 C ATOM 170 O SER A 15 -11.419 -4.640 -8.012 1.00 0.00 O ATOM 171 CB SER A 15 -9.968 -3.635 -5.337 1.00 0.00 C ATOM 172 OG SER A 15 -9.203 -2.620 -5.965 1.00 0.00 O ATOM 0 H SER A 15 -7.841 -4.983 -6.304 1.00 0.00 H new ATOM 0 HA SER A 15 -10.682 -5.618 -5.757 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.000 -3.301 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.582 -3.818 -4.334 1.00 0.00 H new ATOM 0 HG SER A 15 -9.244 -1.801 -5.429 1.00 0.00 H new ATOM 178 N VAL A 16 -9.217 -4.392 -8.402 1.00 0.00 N ATOM 179 CA VAL A 16 -9.389 -4.100 -9.820 1.00 0.00 C ATOM 180 C VAL A 16 -9.888 -5.325 -10.577 1.00 0.00 C ATOM 181 O VAL A 16 -10.959 -5.301 -11.184 1.00 0.00 O ATOM 182 CB VAL A 16 -8.073 -3.616 -10.457 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.239 -3.441 -11.959 1.00 0.00 C ATOM 184 CG2 VAL A 16 -7.612 -2.320 -9.809 1.00 0.00 C ATOM 0 H VAL A 16 -8.247 -4.387 -8.085 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.132 -3.306 -9.892 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.308 -4.373 -10.286 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.299 -3.099 -12.392 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.519 -4.394 -12.408 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.018 -2.705 -12.156 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.681 -1.993 -10.272 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.374 -1.553 -9.947 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.450 -2.483 -8.744 1.00 0.00 H new ATOM 194 N CYS A 17 -9.104 -6.398 -10.537 1.00 0.00 N ATOM 195 CA CYS A 17 -9.465 -7.635 -11.219 1.00 0.00 C ATOM 196 C CYS A 17 -9.789 -8.736 -10.213 1.00 0.00 C ATOM 197 O CYS A 17 -9.975 -9.896 -10.583 1.00 0.00 O ATOM 198 CB CYS A 17 -8.327 -8.087 -12.136 1.00 0.00 C ATOM 199 SG CYS A 17 -6.792 -8.523 -11.257 1.00 0.00 S ATOM 0 H CYS A 17 -8.214 -6.435 -10.039 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.353 -7.443 -11.820 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.660 -8.950 -12.713 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.111 -7.291 -12.849 1.00 0.00 H new ATOM 204 N THR A 18 -9.857 -8.364 -8.938 1.00 0.00 N ATOM 205 CA THR A 18 -10.158 -9.318 -7.879 1.00 0.00 C ATOM 206 C THR A 18 -9.303 -10.573 -8.010 1.00 0.00 C ATOM 207 O THR A 18 -9.735 -11.671 -7.657 1.00 0.00 O ATOM 208 CB THR A 18 -11.645 -9.720 -7.891 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.968 -10.438 -6.694 1.00 0.00 O ATOM 210 CG2 THR A 18 -11.963 -10.580 -9.105 1.00 0.00 C ATOM 0 H THR A 18 -9.707 -7.408 -8.615 1.00 0.00 H new ATOM 0 HA THR A 18 -9.930 -8.824 -6.935 1.00 0.00 H new ATOM 0 HB THR A 18 -12.244 -8.811 -7.942 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.324 -11.166 -6.565 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.019 -10.852 -9.092 1.00 0.00 H new ATOM 0 HG22 THR A 18 -11.743 -10.021 -10.015 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.355 -11.484 -9.079 1.00 0.00 H new ATOM 218 N PHE A 19 -8.086 -10.404 -8.517 1.00 0.00 N ATOM 219 CA PHE A 19 -7.170 -11.525 -8.695 1.00 0.00 C ATOM 220 C PHE A 19 -6.352 -11.764 -7.429 1.00 0.00 C ATOM 221 O PHE A 19 -6.104 -10.840 -6.654 1.00 0.00 O ATOM 222 CB PHE A 19 -6.235 -11.264 -9.878 1.00 0.00 C ATOM 223 CG PHE A 19 -5.199 -12.334 -10.071 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.574 -13.635 -10.362 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.850 -12.038 -9.961 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.622 -14.622 -10.539 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.894 -13.020 -10.137 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.280 -14.314 -10.427 1.00 0.00 C ATOM 0 H PHE A 19 -7.711 -9.502 -8.812 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.762 -12.417 -8.899 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.829 -11.176 -10.788 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.734 -10.307 -9.731 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.622 -13.881 -10.452 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.542 -11.028 -9.735 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.927 -15.633 -10.765 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.846 -12.776 -10.048 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.535 -15.083 -10.566 1.00 0.00 H new ATOM 238 N ARG A 20 -5.936 -13.010 -7.228 1.00 0.00 N ATOM 239 CA ARG A 20 -5.147 -13.372 -6.056 1.00 0.00 C ATOM 240 C ARG A 20 -3.659 -13.158 -6.315 1.00 0.00 C ATOM 241 O ARG A 20 -3.106 -13.679 -7.283 1.00 0.00 O ATOM 242 CB ARG A 20 -5.405 -14.830 -5.672 1.00 0.00 C ATOM 243 CG ARG A 20 -4.630 -15.283 -4.445 1.00 0.00 C ATOM 244 CD ARG A 20 -5.048 -16.677 -4.006 1.00 0.00 C ATOM 245 NE ARG A 20 -4.450 -17.716 -4.841 1.00 0.00 N ATOM 246 CZ ARG A 20 -5.018 -18.896 -5.065 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.192 -19.184 -4.521 1.00 0.00 N ATOM 248 NH2 ARG A 20 -4.412 -19.789 -5.836 1.00 0.00 N ATOM 0 H ARG A 20 -6.132 -13.786 -7.861 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.451 -12.727 -5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.471 -14.965 -5.488 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.143 -15.471 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.562 -15.274 -4.664 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.794 -14.579 -3.629 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.755 -16.833 -2.968 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.134 -16.760 -4.047 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.547 -17.525 -5.276 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.662 -18.499 -3.929 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.626 -20.091 -4.695 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.509 -19.570 -6.257 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.849 -20.695 -6.008 1.00 0.00 H new ATOM 262 N ASN A 21 -3.016 -12.387 -5.443 1.00 0.00 N ATOM 263 CA ASN A 21 -1.592 -12.103 -5.578 1.00 0.00 C ATOM 264 C ASN A 21 -0.831 -12.535 -4.329 1.00 0.00 C ATOM 265 O ASN A 21 -1.424 -13.013 -3.362 1.00 0.00 O ATOM 266 CB ASN A 21 -1.370 -10.611 -5.835 1.00 0.00 C ATOM 267 CG ASN A 21 -2.127 -10.115 -7.052 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.547 -9.922 -8.121 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.429 -9.906 -6.894 1.00 0.00 N ATOM 0 H ASN A 21 -3.459 -11.948 -4.636 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.212 -12.671 -6.427 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.684 -10.044 -4.959 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.305 -10.423 -5.971 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.991 -9.572 -7.677 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.867 -10.080 -5.989 1.00 0.00 H new ATOM 276 N SER A 22 0.487 -12.362 -4.356 1.00 0.00 N ATOM 277 CA SER A 22 1.331 -12.736 -3.228 1.00 0.00 C ATOM 278 C SER A 22 1.668 -11.518 -2.374 1.00 0.00 C ATOM 279 O SER A 22 1.896 -10.426 -2.894 1.00 0.00 O ATOM 280 CB SER A 22 2.618 -13.398 -3.723 1.00 0.00 C ATOM 281 OG SER A 22 3.375 -12.506 -4.523 1.00 0.00 O ATOM 0 H SER A 22 0.993 -11.965 -5.148 1.00 0.00 H new ATOM 0 HA SER A 22 0.779 -13.447 -2.614 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.215 -13.723 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.373 -14.290 -4.299 1.00 0.00 H new ATOM 0 HG SER A 22 4.193 -12.952 -4.826 1.00 0.00 H new ATOM 287 N ALA A 23 1.699 -11.713 -1.060 1.00 0.00 N ATOM 288 CA ALA A 23 2.010 -10.632 -0.133 1.00 0.00 C ATOM 289 C ALA A 23 3.234 -9.849 -0.595 1.00 0.00 C ATOM 290 O ALA A 23 3.245 -8.619 -0.558 1.00 0.00 O ATOM 291 CB ALA A 23 2.232 -11.185 1.267 1.00 0.00 C ATOM 0 H ALA A 23 1.512 -12.611 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 23 1.161 -9.949 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.463 -10.367 1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.329 -11.694 1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.063 -11.891 1.252 1.00 0.00 H new ATOM 297 N GLU A 24 4.263 -10.570 -1.029 1.00 0.00 N ATOM 298 CA GLU A 24 5.493 -9.941 -1.496 1.00 0.00 C ATOM 299 C GLU A 24 5.203 -8.945 -2.616 1.00 0.00 C ATOM 300 O GLU A 24 5.595 -7.781 -2.542 1.00 0.00 O ATOM 301 CB GLU A 24 6.481 -11.002 -1.985 1.00 0.00 C ATOM 302 CG GLU A 24 7.753 -10.421 -2.579 1.00 0.00 C ATOM 303 CD GLU A 24 8.787 -10.080 -1.524 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.507 -9.201 -0.682 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.876 -10.691 -1.539 1.00 0.00 O ATOM 0 H GLU A 24 4.269 -11.589 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 24 5.936 -9.401 -0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.744 -11.653 -1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.992 -11.625 -2.734 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.180 -11.135 -3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.508 -9.523 -3.146 1.00 0.00 H new ATOM 312 N ALA A 25 4.515 -9.413 -3.652 1.00 0.00 N ATOM 313 CA ALA A 25 4.171 -8.564 -4.786 1.00 0.00 C ATOM 314 C ALA A 25 3.454 -7.299 -4.328 1.00 0.00 C ATOM 315 O ALA A 25 2.376 -7.364 -3.736 1.00 0.00 O ATOM 316 CB ALA A 25 3.310 -9.332 -5.778 1.00 0.00 C ATOM 0 H ALA A 25 4.185 -10.375 -3.730 1.00 0.00 H new ATOM 0 HA ALA A 25 5.096 -8.266 -5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.061 -8.686 -6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.859 -10.202 -6.139 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.393 -9.659 -5.287 1.00 0.00 H new ATOM 322 N PHE A 26 4.059 -6.149 -4.605 1.00 0.00 N ATOM 323 CA PHE A 26 3.478 -4.868 -4.219 1.00 0.00 C ATOM 324 C PHE A 26 2.350 -4.475 -5.168 1.00 0.00 C ATOM 325 O PHE A 26 1.421 -3.761 -4.786 1.00 0.00 O ATOM 326 CB PHE A 26 4.553 -3.779 -4.208 1.00 0.00 C ATOM 327 CG PHE A 26 5.334 -3.695 -5.487 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.474 -4.462 -5.671 1.00 0.00 C ATOM 329 CD2 PHE A 26 4.930 -2.849 -6.508 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.195 -4.386 -6.847 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.647 -2.770 -7.687 1.00 0.00 C ATOM 332 CZ PHE A 26 6.781 -3.540 -7.857 1.00 0.00 C ATOM 0 H PHE A 26 4.951 -6.077 -5.095 1.00 0.00 H new ATOM 0 HA PHE A 26 3.066 -4.972 -3.215 1.00 0.00 H new ATOM 0 HB2 PHE A 26 4.081 -2.816 -4.016 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.241 -3.967 -3.383 1.00 0.00 H new ATOM 0 HD1 PHE A 26 6.802 -5.127 -4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.044 -2.244 -6.381 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.082 -4.988 -6.976 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.321 -2.107 -8.475 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.343 -3.481 -8.778 1.00 0.00 H new ATOM 342 N LYS A 27 2.437 -4.944 -6.408 1.00 0.00 N ATOM 343 CA LYS A 27 1.425 -4.644 -7.413 1.00 0.00 C ATOM 344 C LYS A 27 0.806 -5.925 -7.963 1.00 0.00 C ATOM 345 O LYS A 27 1.334 -7.019 -7.757 1.00 0.00 O ATOM 346 CB LYS A 27 2.037 -3.829 -8.555 1.00 0.00 C ATOM 347 CG LYS A 27 3.343 -4.402 -9.079 1.00 0.00 C ATOM 348 CD LYS A 27 3.100 -5.495 -10.106 1.00 0.00 C ATOM 349 CE LYS A 27 2.905 -4.916 -11.499 1.00 0.00 C ATOM 350 NZ LYS A 27 4.198 -4.509 -12.117 1.00 0.00 N ATOM 0 H LYS A 27 3.199 -5.534 -6.741 1.00 0.00 H new ATOM 0 HA LYS A 27 0.639 -4.058 -6.937 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.320 -3.772 -9.374 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.209 -2.809 -8.211 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.937 -3.606 -9.528 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.924 -4.804 -8.249 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.944 -6.184 -10.112 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.219 -6.072 -9.824 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.416 -5.655 -12.134 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.241 -4.053 -11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.035 -4.215 -13.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.604 -3.716 -11.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.859 -5.312 -12.101 1.00 0.00 H new ATOM 364 N CYS A 28 -0.313 -5.783 -8.664 1.00 0.00 N ATOM 365 CA CYS A 28 -1.003 -6.929 -9.245 1.00 0.00 C ATOM 366 C CYS A 28 -0.250 -7.457 -10.463 1.00 0.00 C ATOM 367 O CYS A 28 0.541 -6.740 -11.075 1.00 0.00 O ATOM 368 CB CYS A 28 -2.430 -6.544 -9.641 1.00 0.00 C ATOM 369 SG CYS A 28 -3.623 -7.918 -9.549 1.00 0.00 S ATOM 0 H CYS A 28 -0.762 -4.885 -8.844 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.042 -7.718 -8.494 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.771 -5.737 -8.992 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.420 -6.153 -10.658 1.00 0.00 H new ATOM 374 N MET A 29 -0.504 -8.715 -10.808 1.00 0.00 N ATOM 375 CA MET A 29 0.148 -9.339 -11.954 1.00 0.00 C ATOM 376 C MET A 29 -0.814 -9.453 -13.132 1.00 0.00 C ATOM 377 O MET A 29 -0.394 -9.476 -14.288 1.00 0.00 O ATOM 378 CB MET A 29 0.677 -10.724 -11.575 1.00 0.00 C ATOM 379 CG MET A 29 1.976 -10.684 -10.787 1.00 0.00 C ATOM 380 SD MET A 29 3.344 -9.995 -11.738 1.00 0.00 S ATOM 381 CE MET A 29 3.762 -11.386 -12.787 1.00 0.00 C ATOM 0 H MET A 29 -1.156 -9.322 -10.311 1.00 0.00 H new ATOM 0 HA MET A 29 0.985 -8.708 -12.252 1.00 0.00 H new ATOM 0 HB2 MET A 29 -0.079 -11.244 -10.987 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.831 -11.306 -12.484 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.831 -10.090 -9.884 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.233 -11.694 -10.467 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.826 -11.604 -12.696 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.185 -12.259 -12.481 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.529 -11.143 -13.824 1.00 0.00 H new ATOM 391 N MET A 30 -2.106 -9.524 -12.829 1.00 0.00 N ATOM 392 CA MET A 30 -3.128 -9.636 -13.864 1.00 0.00 C ATOM 393 C MET A 30 -3.507 -8.260 -14.403 1.00 0.00 C ATOM 394 O MET A 30 -3.311 -7.969 -15.584 1.00 0.00 O ATOM 395 CB MET A 30 -4.368 -10.340 -13.313 1.00 0.00 C ATOM 396 CG MET A 30 -5.667 -9.872 -13.949 1.00 0.00 C ATOM 397 SD MET A 30 -5.722 -10.185 -15.724 1.00 0.00 S ATOM 398 CE MET A 30 -6.247 -8.585 -16.334 1.00 0.00 C ATOM 0 H MET A 30 -2.470 -9.506 -11.876 1.00 0.00 H new ATOM 0 HA MET A 30 -2.718 -10.228 -14.682 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.264 -11.414 -13.467 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.420 -10.176 -12.237 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.505 -10.377 -13.469 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.792 -8.804 -13.768 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.153 -8.702 -16.928 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.448 -7.923 -15.492 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.460 -8.156 -16.953 1.00 0.00 H new ATOM 408 N CYS A 31 -4.052 -7.418 -13.532 1.00 0.00 N ATOM 409 CA CYS A 31 -4.460 -6.073 -13.920 1.00 0.00 C ATOM 410 C CYS A 31 -3.282 -5.105 -13.848 1.00 0.00 C ATOM 411 O CYS A 31 -3.303 -4.039 -14.464 1.00 0.00 O ATOM 412 CB CYS A 31 -5.594 -5.582 -13.018 1.00 0.00 C ATOM 413 SG CYS A 31 -5.056 -5.086 -11.350 1.00 0.00 S ATOM 0 H CYS A 31 -4.222 -7.643 -12.552 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.814 -6.110 -14.950 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.084 -4.734 -13.497 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.340 -6.372 -12.928 1.00 0.00 H new ATOM 418 N ASP A 32 -2.258 -5.484 -13.092 1.00 0.00 N ATOM 419 CA ASP A 32 -1.070 -4.651 -12.940 1.00 0.00 C ATOM 420 C ASP A 32 -1.439 -3.274 -12.396 1.00 0.00 C ATOM 421 O ASP A 32 -0.941 -2.254 -12.872 1.00 0.00 O ATOM 422 CB ASP A 32 -0.348 -4.507 -14.280 1.00 0.00 C ATOM 423 CG ASP A 32 1.095 -4.071 -14.116 1.00 0.00 C ATOM 424 OD1 ASP A 32 1.324 -2.961 -13.591 1.00 0.00 O ATOM 425 OD2 ASP A 32 1.996 -4.840 -14.511 1.00 0.00 O ATOM 0 H ASP A 32 -2.226 -6.362 -12.575 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.403 -5.137 -12.228 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.379 -5.459 -14.810 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.876 -3.781 -14.898 1.00 0.00 H new ATOM 430 N VAL A 33 -2.315 -3.253 -11.396 1.00 0.00 N ATOM 431 CA VAL A 33 -2.750 -2.002 -10.787 1.00 0.00 C ATOM 432 C VAL A 33 -2.263 -1.894 -9.347 1.00 0.00 C ATOM 433 O VAL A 33 -2.346 -2.853 -8.579 1.00 0.00 O ATOM 434 CB VAL A 33 -4.284 -1.870 -10.811 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.725 -0.630 -10.049 1.00 0.00 C ATOM 436 CG2 VAL A 33 -4.794 -1.836 -12.244 1.00 0.00 C ATOM 0 H VAL A 33 -2.737 -4.088 -10.991 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.315 -1.195 -11.376 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.714 -2.742 -10.318 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.812 -0.553 -10.077 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.393 -0.702 -9.013 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.287 0.255 -10.510 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.880 -1.742 -12.242 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.358 -0.984 -12.765 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.510 -2.757 -12.753 1.00 0.00 H new ATOM 446 N ARG A 34 -1.756 -0.720 -8.986 1.00 0.00 N ATOM 447 CA ARG A 34 -1.255 -0.486 -7.637 1.00 0.00 C ATOM 448 C ARG A 34 -2.297 -0.880 -6.594 1.00 0.00 C ATOM 449 O ARG A 34 -3.500 -0.767 -6.830 1.00 0.00 O ATOM 450 CB ARG A 34 -0.871 0.984 -7.460 1.00 0.00 C ATOM 451 CG ARG A 34 -2.066 1.914 -7.324 1.00 0.00 C ATOM 452 CD ARG A 34 -2.538 2.416 -8.679 1.00 0.00 C ATOM 453 NE ARG A 34 -3.330 3.638 -8.564 1.00 0.00 N ATOM 454 CZ ARG A 34 -4.597 3.658 -8.165 1.00 0.00 C ATOM 455 NH1 ARG A 34 -5.212 2.528 -7.843 1.00 0.00 N ATOM 456 NH2 ARG A 34 -5.250 4.810 -8.085 1.00 0.00 N ATOM 0 H ARG A 34 -1.681 0.084 -9.609 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.370 -1.105 -7.493 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.242 1.082 -6.575 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.271 1.299 -8.314 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.881 1.390 -6.825 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.799 2.762 -6.694 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.674 2.602 -9.318 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.133 1.643 -9.165 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.886 4.525 -8.803 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.712 1.641 -7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.185 2.546 -7.537 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.779 5.681 -8.330 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.223 4.825 -7.779 1.00 0.00 H new ATOM 470 N LYS A 35 -1.827 -1.342 -5.441 1.00 0.00 N ATOM 471 CA LYS A 35 -2.717 -1.752 -4.361 1.00 0.00 C ATOM 472 C LYS A 35 -2.637 -0.777 -3.190 1.00 0.00 C ATOM 473 O LYS A 35 -3.174 -1.039 -2.114 1.00 0.00 O ATOM 474 CB LYS A 35 -2.362 -3.164 -3.888 1.00 0.00 C ATOM 475 CG LYS A 35 -1.198 -3.203 -2.912 1.00 0.00 C ATOM 476 CD LYS A 35 -1.142 -4.525 -2.165 1.00 0.00 C ATOM 477 CE LYS A 35 -1.946 -4.471 -0.875 1.00 0.00 C ATOM 478 NZ LYS A 35 -1.233 -3.717 0.193 1.00 0.00 N ATOM 0 H LYS A 35 -0.834 -1.442 -5.230 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.737 -1.749 -4.744 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.237 -3.611 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.119 -3.778 -4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.264 -3.049 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.292 -2.384 -2.199 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.528 -5.321 -2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.105 -4.772 -1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.911 -4.002 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.148 -5.485 -0.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.747 -3.817 1.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.270 -4.095 0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.183 -2.711 -0.067 1.00 0.00 H new ATOM 492 N GLY A 36 -1.964 0.349 -3.408 1.00 0.00 N ATOM 493 CA GLY A 36 -1.828 1.346 -2.363 1.00 0.00 C ATOM 494 C GLY A 36 -3.047 2.240 -2.253 1.00 0.00 C ATOM 495 O GLY A 36 -3.842 2.340 -3.189 1.00 0.00 O ATOM 0 H GLY A 36 -1.511 0.588 -4.290 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.660 0.847 -1.409 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.949 1.959 -2.562 1.00 0.00 H new ATOM 499 N THR A 37 -3.198 2.893 -1.105 1.00 0.00 N ATOM 500 CA THR A 37 -4.331 3.782 -0.874 1.00 0.00 C ATOM 501 C THR A 37 -4.061 5.173 -1.435 1.00 0.00 C ATOM 502 O THR A 37 -4.917 5.763 -2.095 1.00 0.00 O ATOM 503 CB THR A 37 -4.655 3.900 0.627 1.00 0.00 C ATOM 504 OG1 THR A 37 -3.506 4.368 1.342 1.00 0.00 O ATOM 505 CG2 THR A 37 -5.098 2.559 1.193 1.00 0.00 C ATOM 0 H THR A 37 -2.550 2.823 -0.320 1.00 0.00 H new ATOM 0 HA THR A 37 -5.186 3.345 -1.389 1.00 0.00 H new ATOM 0 HB THR A 37 -5.471 4.613 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.721 4.442 2.295 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.321 2.668 2.254 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.990 2.219 0.668 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.300 1.828 1.063 1.00 0.00 H new ATOM 513 N SER A 38 -2.867 5.692 -1.169 1.00 0.00 N ATOM 514 CA SER A 38 -2.486 7.017 -1.646 1.00 0.00 C ATOM 515 C SER A 38 -1.200 6.950 -2.465 1.00 0.00 C ATOM 516 O SER A 38 -0.193 6.400 -2.019 1.00 0.00 O ATOM 517 CB SER A 38 -2.303 7.973 -0.466 1.00 0.00 C ATOM 518 OG SER A 38 -1.859 9.245 -0.905 1.00 0.00 O ATOM 0 H SER A 38 -2.147 5.216 -0.626 1.00 0.00 H new ATOM 0 HA SER A 38 -3.285 7.390 -2.286 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.246 8.079 0.070 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.582 7.555 0.236 1.00 0.00 H new ATOM 0 HG SER A 38 -1.751 9.838 -0.133 1.00 0.00 H new ATOM 524 N THR A 39 -1.243 7.515 -3.668 1.00 0.00 N ATOM 525 CA THR A 39 -0.084 7.520 -4.552 1.00 0.00 C ATOM 526 C THR A 39 0.960 8.528 -4.084 1.00 0.00 C ATOM 527 O THR A 39 0.767 9.737 -4.206 1.00 0.00 O ATOM 528 CB THR A 39 -0.485 7.849 -6.002 1.00 0.00 C ATOM 529 OG1 THR A 39 -1.568 7.008 -6.414 1.00 0.00 O ATOM 530 CG2 THR A 39 0.695 7.664 -6.945 1.00 0.00 C ATOM 0 H THR A 39 -2.068 7.975 -4.052 1.00 0.00 H new ATOM 0 HA THR A 39 0.343 6.518 -4.520 1.00 0.00 H new ATOM 0 HB THR A 39 -0.801 8.892 -6.041 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.818 7.225 -7.336 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.388 7.902 -7.963 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.507 8.327 -6.646 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.037 6.630 -6.902 1.00 0.00 H new ATOM 538 N ARG A 40 2.066 8.021 -3.548 1.00 0.00 N ATOM 539 CA ARG A 40 3.140 8.878 -3.062 1.00 0.00 C ATOM 540 C ARG A 40 4.152 9.164 -4.168 1.00 0.00 C ATOM 541 O ARG A 40 4.495 10.317 -4.429 1.00 0.00 O ATOM 542 CB ARG A 40 3.843 8.224 -1.870 1.00 0.00 C ATOM 543 CG ARG A 40 2.976 8.137 -0.625 1.00 0.00 C ATOM 544 CD ARG A 40 3.813 8.201 0.642 1.00 0.00 C ATOM 545 NE ARG A 40 3.117 7.623 1.789 1.00 0.00 N ATOM 546 CZ ARG A 40 3.106 6.323 2.063 1.00 0.00 C ATOM 547 NH1 ARG A 40 3.752 5.471 1.279 1.00 0.00 N ATOM 548 NH2 ARG A 40 2.449 5.874 3.125 1.00 0.00 N ATOM 0 H ARG A 40 2.241 7.022 -3.440 1.00 0.00 H new ATOM 0 HA ARG A 40 2.700 9.823 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.161 7.220 -2.152 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.745 8.790 -1.636 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.253 8.953 -0.626 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.408 7.207 -0.640 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.752 7.671 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.066 9.239 0.857 1.00 0.00 H new ATOM 0 HE ARG A 40 2.612 8.252 2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.259 5.813 0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.742 4.474 1.492 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.952 6.527 3.731 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.441 4.876 3.335 1.00 0.00 H new ATOM 562 N LYS A 41 4.626 8.105 -4.816 1.00 0.00 N ATOM 563 CA LYS A 41 5.597 8.240 -5.896 1.00 0.00 C ATOM 564 C LYS A 41 4.917 8.677 -7.189 1.00 0.00 C ATOM 565 O LYS A 41 3.874 8.150 -7.578 1.00 0.00 O ATOM 566 CB LYS A 41 6.333 6.917 -6.116 1.00 0.00 C ATOM 567 CG LYS A 41 7.790 7.089 -6.510 1.00 0.00 C ATOM 568 CD LYS A 41 8.580 7.804 -5.427 1.00 0.00 C ATOM 569 CE LYS A 41 10.077 7.612 -5.611 1.00 0.00 C ATOM 570 NZ LYS A 41 10.626 8.508 -6.666 1.00 0.00 N ATOM 0 H LYS A 41 4.353 7.143 -4.612 1.00 0.00 H new ATOM 0 HA LYS A 41 6.317 9.006 -5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.280 6.325 -5.202 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.820 6.350 -6.893 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.234 6.112 -6.700 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.852 7.654 -7.440 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.344 8.868 -5.445 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.281 7.428 -4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.587 7.807 -4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.280 6.574 -5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.649 8.347 -6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.158 8.305 -7.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.455 9.500 -6.403 1.00 0.00 H new ATOM 584 N PRO A 42 5.519 9.662 -7.872 1.00 0.00 N ATOM 585 CA PRO A 42 4.989 10.189 -9.133 1.00 0.00 C ATOM 586 C PRO A 42 5.110 9.188 -10.277 1.00 0.00 C ATOM 587 O PRO A 42 4.793 9.501 -11.424 1.00 0.00 O ATOM 588 CB PRO A 42 5.865 11.416 -9.400 1.00 0.00 C ATOM 589 CG PRO A 42 7.140 11.134 -8.684 1.00 0.00 C ATOM 590 CD PRO A 42 6.764 10.336 -7.467 1.00 0.00 C ATOM 0 HA PRO A 42 3.925 10.414 -9.065 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.033 11.557 -10.468 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.395 12.326 -9.028 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.829 10.576 -9.319 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.643 12.059 -8.404 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.541 9.619 -7.201 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.610 10.976 -6.598 1.00 0.00 H new ATOM 598 N ARG A 43 5.571 7.984 -9.956 1.00 0.00 N ATOM 599 CA ARG A 43 5.735 6.937 -10.958 1.00 0.00 C ATOM 600 C ARG A 43 4.522 6.012 -10.981 1.00 0.00 C ATOM 601 O ARG A 43 4.206 5.338 -10.000 1.00 0.00 O ATOM 602 CB ARG A 43 7.002 6.127 -10.678 1.00 0.00 C ATOM 603 CG ARG A 43 7.019 5.479 -9.303 1.00 0.00 C ATOM 604 CD ARG A 43 8.302 4.696 -9.072 1.00 0.00 C ATOM 605 NE ARG A 43 8.233 3.352 -9.640 1.00 0.00 N ATOM 606 CZ ARG A 43 7.720 2.308 -8.997 1.00 0.00 C ATOM 607 NH1 ARG A 43 7.235 2.453 -7.772 1.00 0.00 N ATOM 608 NH2 ARG A 43 7.693 1.117 -9.580 1.00 0.00 N ATOM 0 H ARG A 43 5.838 7.709 -9.011 1.00 0.00 H new ATOM 0 HA ARG A 43 5.825 7.414 -11.934 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.102 5.351 -11.437 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.869 6.780 -10.773 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.917 6.247 -8.536 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.162 4.813 -9.203 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.140 5.234 -9.515 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.497 4.628 -8.002 1.00 0.00 H new ATOM 0 HE ARG A 43 8.598 3.207 -10.581 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.255 3.367 -7.321 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.842 1.650 -7.281 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.066 1.002 -10.522 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.299 0.316 -9.086 1.00 0.00 H new ATOM 622 N PRO A 44 3.825 5.977 -12.126 1.00 0.00 N ATOM 623 CA PRO A 44 2.636 5.139 -12.305 1.00 0.00 C ATOM 624 C PRO A 44 2.976 3.653 -12.353 1.00 0.00 C ATOM 625 O PRO A 44 2.392 2.848 -11.627 1.00 0.00 O ATOM 626 CB PRO A 44 2.074 5.602 -13.651 1.00 0.00 C ATOM 627 CG PRO A 44 3.249 6.152 -14.383 1.00 0.00 C ATOM 628 CD PRO A 44 4.145 6.754 -13.336 1.00 0.00 C ATOM 0 HA PRO A 44 1.936 5.244 -11.476 1.00 0.00 H new ATOM 0 HB2 PRO A 44 1.620 4.775 -14.196 1.00 0.00 H new ATOM 0 HB3 PRO A 44 1.301 6.359 -13.518 1.00 0.00 H new ATOM 0 HG2 PRO A 44 3.767 5.368 -14.935 1.00 0.00 H new ATOM 0 HG3 PRO A 44 2.939 6.903 -15.110 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.197 6.662 -13.606 1.00 0.00 H new ATOM 0 HD3 PRO A 44 3.943 7.816 -13.197 1.00 0.00 H new ATOM 636 N VAL A 45 3.925 3.295 -13.212 1.00 0.00 N ATOM 637 CA VAL A 45 4.344 1.906 -13.354 1.00 0.00 C ATOM 638 C VAL A 45 5.743 1.812 -13.952 1.00 0.00 C ATOM 639 O VAL A 45 6.135 2.641 -14.774 1.00 0.00 O ATOM 640 CB VAL A 45 3.365 1.112 -14.239 1.00 0.00 C ATOM 641 CG1 VAL A 45 1.974 1.106 -13.624 1.00 0.00 C ATOM 642 CG2 VAL A 45 3.333 1.688 -15.646 1.00 0.00 C ATOM 0 H VAL A 45 4.418 3.948 -13.820 1.00 0.00 H new ATOM 0 HA VAL A 45 4.350 1.474 -12.353 1.00 0.00 H new ATOM 0 HB VAL A 45 3.712 0.081 -14.301 1.00 0.00 H new ATOM 0 HG11 VAL A 45 1.296 0.540 -14.263 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.014 0.643 -12.638 1.00 0.00 H new ATOM 0 HG13 VAL A 45 1.614 2.130 -13.529 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.636 1.115 -16.258 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.010 2.728 -15.606 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.330 1.634 -16.084 1.00 0.00 H new ATOM 652 N SER A 46 6.493 0.797 -13.534 1.00 0.00 N ATOM 653 CA SER A 46 7.851 0.596 -14.027 1.00 0.00 C ATOM 654 C SER A 46 8.285 -0.855 -13.846 1.00 0.00 C ATOM 655 O SER A 46 8.011 -1.471 -12.816 1.00 0.00 O ATOM 656 CB SER A 46 8.823 1.526 -13.298 1.00 0.00 C ATOM 657 OG SER A 46 8.526 2.886 -13.566 1.00 0.00 O ATOM 0 H SER A 46 6.183 0.101 -12.855 1.00 0.00 H new ATOM 0 HA SER A 46 7.864 0.831 -15.091 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.770 1.344 -12.225 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.844 1.306 -13.609 1.00 0.00 H new ATOM 0 HG SER A 46 7.829 2.939 -14.252 1.00 0.00 H new ATOM 663 N GLN A 47 8.963 -1.393 -14.854 1.00 0.00 N ATOM 664 CA GLN A 47 9.435 -2.772 -14.807 1.00 0.00 C ATOM 665 C GLN A 47 10.917 -2.853 -15.157 1.00 0.00 C ATOM 666 O GLN A 47 11.307 -2.632 -16.304 1.00 0.00 O ATOM 667 CB GLN A 47 8.624 -3.644 -15.766 1.00 0.00 C ATOM 668 CG GLN A 47 9.067 -5.098 -15.790 1.00 0.00 C ATOM 669 CD GLN A 47 8.089 -5.995 -16.523 1.00 0.00 C ATOM 670 OE1 GLN A 47 7.104 -5.524 -17.093 1.00 0.00 O ATOM 671 NE2 GLN A 47 8.356 -7.295 -16.513 1.00 0.00 N ATOM 0 H GLN A 47 9.198 -0.896 -15.713 1.00 0.00 H new ATOM 0 HA GLN A 47 9.300 -3.141 -13.790 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.572 -3.598 -15.484 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.702 -3.232 -16.772 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.045 -5.168 -16.266 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.184 -5.455 -14.767 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.184 -7.642 -16.028 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.734 -7.947 -16.990 1.00 0.00 H new ATOM 680 N SER A 48 11.740 -3.169 -14.162 1.00 0.00 N ATOM 681 CA SER A 48 13.180 -3.275 -14.365 1.00 0.00 C ATOM 682 C SER A 48 13.763 -4.414 -13.534 1.00 0.00 C ATOM 683 O SER A 48 13.345 -4.648 -12.401 1.00 0.00 O ATOM 684 CB SER A 48 13.866 -1.958 -13.997 1.00 0.00 C ATOM 685 OG SER A 48 15.108 -1.826 -14.665 1.00 0.00 O ATOM 0 H SER A 48 11.434 -3.356 -13.207 1.00 0.00 H new ATOM 0 HA SER A 48 13.359 -3.488 -15.419 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.218 -1.121 -14.259 1.00 0.00 H new ATOM 0 HB3 SER A 48 14.023 -1.915 -12.919 1.00 0.00 H new ATOM 0 HG SER A 48 15.525 -0.976 -14.414 1.00 0.00 H new ATOM 691 N GLY A 49 14.733 -5.120 -14.108 1.00 0.00 N ATOM 692 CA GLY A 49 15.359 -6.226 -13.408 1.00 0.00 C ATOM 693 C GLY A 49 16.348 -5.762 -12.357 1.00 0.00 C ATOM 694 O GLY A 49 16.063 -5.769 -11.159 1.00 0.00 O ATOM 0 H GLY A 49 15.096 -4.945 -15.045 1.00 0.00 H new ATOM 0 HA2 GLY A 49 14.589 -6.835 -12.934 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.871 -6.864 -14.128 1.00 0.00 H new ATOM 698 N PRO A 50 17.543 -5.349 -12.804 1.00 0.00 N ATOM 699 CA PRO A 50 18.602 -4.873 -11.910 1.00 0.00 C ATOM 700 C PRO A 50 18.264 -3.527 -11.276 1.00 0.00 C ATOM 701 O PRO A 50 17.624 -2.681 -11.898 1.00 0.00 O ATOM 702 CB PRO A 50 19.814 -4.739 -12.835 1.00 0.00 C ATOM 703 CG PRO A 50 19.234 -4.529 -14.191 1.00 0.00 C ATOM 704 CD PRO A 50 17.952 -5.313 -14.218 1.00 0.00 C ATOM 0 HA PRO A 50 18.762 -5.550 -11.071 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.446 -3.901 -12.541 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.436 -5.634 -12.805 1.00 0.00 H new ATOM 0 HG2 PRO A 50 19.049 -3.471 -14.377 1.00 0.00 H new ATOM 0 HG3 PRO A 50 19.919 -4.873 -14.966 1.00 0.00 H new ATOM 0 HD2 PRO A 50 17.199 -4.831 -14.842 1.00 0.00 H new ATOM 0 HD3 PRO A 50 18.103 -6.316 -14.618 1.00 0.00 H new ATOM 712 N SER A 51 18.700 -3.337 -10.035 1.00 0.00 N ATOM 713 CA SER A 51 18.441 -2.095 -9.315 1.00 0.00 C ATOM 714 C SER A 51 19.528 -1.064 -9.603 1.00 0.00 C ATOM 715 O SER A 51 19.236 0.083 -9.943 1.00 0.00 O ATOM 716 CB SER A 51 18.359 -2.360 -7.811 1.00 0.00 C ATOM 717 OG SER A 51 18.438 -1.152 -7.075 1.00 0.00 O ATOM 0 H SER A 51 19.234 -4.027 -9.507 1.00 0.00 H new ATOM 0 HA SER A 51 17.486 -1.697 -9.659 1.00 0.00 H new ATOM 0 HB2 SER A 51 17.424 -2.870 -7.579 1.00 0.00 H new ATOM 0 HB3 SER A 51 19.168 -3.026 -7.511 1.00 0.00 H new ATOM 0 HG SER A 51 18.382 -1.349 -6.117 1.00 0.00 H new ATOM 723 N SER A 52 20.782 -1.481 -9.464 1.00 0.00 N ATOM 724 CA SER A 52 21.914 -0.593 -9.705 1.00 0.00 C ATOM 725 C SER A 52 21.658 0.297 -10.918 1.00 0.00 C ATOM 726 O SER A 52 21.930 1.496 -10.890 1.00 0.00 O ATOM 727 CB SER A 52 23.192 -1.407 -9.916 1.00 0.00 C ATOM 728 OG SER A 52 24.340 -0.580 -9.849 1.00 0.00 O ATOM 0 H SER A 52 21.040 -2.428 -9.186 1.00 0.00 H new ATOM 0 HA SER A 52 22.038 0.044 -8.829 1.00 0.00 H new ATOM 0 HB2 SER A 52 23.258 -2.188 -9.159 1.00 0.00 H new ATOM 0 HB3 SER A 52 23.154 -1.904 -10.885 1.00 0.00 H new ATOM 0 HG SER A 52 25.144 -1.124 -9.985 1.00 0.00 H new ATOM 734 N GLY A 53 21.133 -0.302 -11.983 1.00 0.00 N ATOM 735 CA GLY A 53 20.848 0.450 -13.191 1.00 0.00 C ATOM 736 C GLY A 53 19.362 0.576 -13.459 1.00 0.00 C ATOM 737 O GLY A 53 18.641 -0.410 -13.311 1.00 0.00 O ATOM 0 H GLY A 53 20.900 -1.294 -12.031 1.00 0.00 H new ATOM 0 HA2 GLY A 53 21.284 1.445 -13.107 1.00 0.00 H new ATOM 0 HA3 GLY A 53 21.327 -0.037 -14.040 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.690 -6.942 -10.101 1.00 0.00 ZN