USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 CYS SG : rot -117:sc= -43.3! USER MOD Set 1.2: A 31 CYS SG : rot -81:sc= -38.5! USER MOD Set 1.3: A 33 ASN : amide:sc= -6.7! C(o=-1.5e+02!,f=-1.6e+02!) USER MOD Set 1.4: A 36 TYR OH : rot 180:sc= -0.193! USER MOD Set 1.5: A 39 MET CE :methyl 148:sc= -8.98! (180deg=-7.58!) USER MOD Set 1.6: A 53 HIS : no HE2:sc= -12.9! C(o=-1.5e+02!,f=-1.6e+02!) USER MOD Set 1.7: A 56 CYS SG : rot 167:sc= -44.2! USER MOD Set 2.1: A 42 CYS SG : rot -99:sc= -60.5! USER MOD Set 2.2: A 73 CYS SG : rot -150:sc= -49! USER MOD Single : A 28 TYR OH : rot 180:sc= -0.0181 USER MOD Single : A 35 SER OG : rot 177:sc= -0.239 USER MOD Single : A 44 ASN : amide:sc= -23.2! C(o=-23!,f=-30!) USER MOD Single : A 54 TYR OH : rot 40:sc= -1.52! USER MOD Single : A 60 LYS NZ :NH3+ 165:sc=-0.00223 (180deg=-0.15) USER MOD Single : A 61 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.19) USER MOD Single : A 64 LYS NZ :NH3+ 145:sc= -0.134 (180deg=-0.801) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 127:sc= -0.0826 (180deg=-0.671) USER MOD Single : A 74 LYS NZ :NH3+ -126:sc= 1.29 (180deg=0.218) USER MOD Single : A 78 ASN : amide:sc= -0.0114 X(o=-0.011,f=0) USER MOD Single : P 1 ALA N :NH3+ -122:sc= -1.88! (180deg=-2.98!) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -4.854 16.945 0.687 1.00 50.00 N ATOM 19 CA GLU A 25 -4.708 15.991 -0.405 1.00 50.00 C ATOM 20 C GLU A 25 -3.231 15.707 -0.676 1.00 50.00 C ATOM 21 O GLU A 25 -2.476 16.600 -1.062 1.00 50.00 O ATOM 22 CB GLU A 25 -5.386 16.549 -1.663 1.00 50.00 C ATOM 23 CG GLU A 25 -6.879 16.774 -1.386 1.00 50.00 C ATOM 24 CD GLU A 25 -7.531 15.478 -0.909 1.00 50.00 C ATOM 25 OE1 GLU A 25 -7.820 14.640 -1.747 1.00 50.00 O ATOM 26 OE2 GLU A 25 -7.730 15.343 0.287 1.00 50.00 O ATOM 0 HA GLU A 25 -5.186 15.052 -0.125 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.915 17.487 -1.957 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -5.260 15.855 -2.494 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.003 17.551 -0.631 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.374 17.127 -2.290 1.00 50.00 H new ATOM 33 N GLU A 26 -2.828 14.452 -0.462 1.00 12.50 N ATOM 34 CA GLU A 26 -1.441 14.047 -0.675 1.00 12.50 C ATOM 35 C GLU A 26 -1.378 12.732 -1.446 1.00 12.50 C ATOM 36 O GLU A 26 -2.078 11.774 -1.116 1.00 12.50 O ATOM 37 CB GLU A 26 -0.731 13.879 0.677 1.00 12.50 C ATOM 38 CG GLU A 26 0.763 13.605 0.453 1.00 12.50 C ATOM 39 CD GLU A 26 1.479 13.413 1.792 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.974 13.895 2.794 1.00 50.00 O ATOM 41 OE2 GLU A 26 2.526 12.785 1.795 1.00 50.00 O ATOM 0 H GLU A 26 -3.442 13.703 -0.142 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.942 14.822 -1.257 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.858 14.779 1.279 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -1.181 13.057 1.234 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.887 12.715 -0.163 1.00 12.50 H new ATOM 0 HG3 GLU A 26 1.213 14.435 -0.091 1.00 12.50 H new ATOM 48 N VAL A 27 -0.528 12.692 -2.468 1.00 12.50 N ATOM 49 CA VAL A 27 -0.364 11.489 -3.277 1.00 12.50 C ATOM 50 C VAL A 27 0.426 10.446 -2.496 1.00 12.50 C ATOM 51 O VAL A 27 1.295 10.794 -1.696 1.00 12.50 O ATOM 52 CB VAL A 27 0.363 11.841 -4.577 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.668 10.568 -5.372 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.527 12.762 -5.415 1.00 16.66 C ATOM 0 H VAL A 27 0.057 13.477 -2.755 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.344 11.077 -3.519 1.00 12.50 H new ATOM 0 HB VAL A 27 1.301 12.343 -4.339 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.185 10.831 -6.295 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.300 9.910 -4.776 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.264 10.056 -5.612 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -0.015 13.017 -6.343 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.463 12.253 -5.645 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.738 13.673 -4.855 1.00 16.66 H new ATOM 64 N TYR A 28 0.109 9.170 -2.711 1.00 12.50 N ATOM 65 CA TYR A 28 0.796 8.103 -1.992 1.00 12.50 C ATOM 66 C TYR A 28 1.165 6.940 -2.920 1.00 12.50 C ATOM 67 O TYR A 28 2.298 6.862 -3.400 1.00 12.50 O ATOM 68 CB TYR A 28 -0.092 7.597 -0.854 1.00 12.50 C ATOM 69 CG TYR A 28 -0.225 8.659 0.212 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.851 8.932 1.067 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.426 9.363 0.354 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.725 9.908 2.064 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.551 10.341 1.349 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.477 10.612 2.203 1.00 12.50 C ATOM 75 OH TYR A 28 -0.604 11.571 3.185 1.00 12.50 O ATOM 0 H TYR A 28 -0.607 8.855 -3.366 1.00 12.50 H new ATOM 0 HA TYR A 28 1.722 8.512 -1.587 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.077 7.333 -1.240 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.335 6.691 -0.424 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.778 8.389 0.957 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.256 9.152 -0.304 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.554 10.117 2.724 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.477 10.886 1.457 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.500 11.965 3.144 1.00 12.50 H new ATOM 85 N CYS A 29 0.214 6.028 -3.146 1.00 12.50 N ATOM 86 CA CYS A 29 0.461 4.858 -3.995 1.00 12.50 C ATOM 87 C CYS A 29 0.969 5.258 -5.376 1.00 12.50 C ATOM 88 O CYS A 29 0.884 6.422 -5.774 1.00 12.50 O ATOM 89 CB CYS A 29 -0.817 4.014 -4.125 1.00 12.50 C ATOM 90 SG CYS A 29 -1.854 4.601 -5.522 1.00 12.50 S ATOM 0 H CYS A 29 -0.727 6.076 -2.756 1.00 12.50 H new ATOM 0 HA CYS A 29 1.238 4.262 -3.516 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.552 2.968 -4.279 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.387 4.066 -3.197 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.998 5.020 -5.067 1.00 12.50 H new ATOM 95 N PHE A 30 1.501 4.275 -6.103 1.00 12.50 N ATOM 96 CA PHE A 30 2.032 4.512 -7.443 1.00 12.50 C ATOM 97 C PHE A 30 0.937 5.007 -8.383 1.00 12.50 C ATOM 98 O PHE A 30 1.182 5.243 -9.566 1.00 12.50 O ATOM 99 CB PHE A 30 2.647 3.223 -7.991 1.00 16.66 C ATOM 100 CG PHE A 30 3.973 2.988 -7.312 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.132 3.597 -7.808 1.00 16.66 C ATOM 102 CD2 PHE A 30 4.043 2.169 -6.177 1.00 16.66 C ATOM 103 CE1 PHE A 30 6.360 3.387 -7.172 1.00 50.00 C ATOM 104 CE2 PHE A 30 5.271 1.959 -5.542 1.00 50.00 C ATOM 105 CZ PHE A 30 6.430 2.567 -6.039 1.00 50.00 C ATOM 0 H PHE A 30 1.575 3.308 -5.786 1.00 12.50 H new ATOM 0 HA PHE A 30 2.801 5.282 -7.378 1.00 12.50 H new ATOM 0 HB2 PHE A 30 1.978 2.381 -7.814 1.00 16.66 H new ATOM 0 HB3 PHE A 30 2.784 3.299 -9.070 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.078 4.229 -8.682 1.00 16.66 H new ATOM 0 HD2 PHE A 30 3.149 1.700 -5.793 1.00 16.66 H new ATOM 0 HE1 PHE A 30 7.254 3.857 -7.555 1.00 50.00 H new ATOM 0 HE2 PHE A 30 5.325 1.327 -4.668 1.00 50.00 H new ATOM 0 HZ PHE A 30 7.378 2.404 -5.549 1.00 50.00 H new ATOM 115 N CYS A 31 -0.261 5.173 -7.841 1.00 12.50 N ATOM 116 CA CYS A 31 -1.390 5.655 -8.622 1.00 12.50 C ATOM 117 C CYS A 31 -1.182 7.127 -8.966 1.00 12.50 C ATOM 118 O CYS A 31 -1.862 7.678 -9.832 1.00 12.50 O ATOM 119 CB CYS A 31 -2.692 5.476 -7.830 1.00 12.50 C ATOM 120 SG CYS A 31 -2.331 4.721 -6.195 1.00 12.50 S ATOM 0 H CYS A 31 -0.476 4.981 -6.863 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.461 5.079 -9.545 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.181 6.441 -7.695 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.383 4.844 -8.388 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.200 3.435 -6.330 1.00 12.50 H new ATOM 125 N ARG A 32 -0.215 7.744 -8.283 1.00 12.50 N ATOM 126 CA ARG A 32 0.125 9.149 -8.507 1.00 12.50 C ATOM 127 C ARG A 32 -1.027 10.079 -8.150 1.00 12.50 C ATOM 128 O ARG A 32 -1.005 11.266 -8.484 1.00 12.50 O ATOM 129 CB ARG A 32 0.534 9.373 -9.969 1.00 12.50 C ATOM 130 CG ARG A 32 1.815 8.588 -10.292 1.00 12.50 C ATOM 131 CD ARG A 32 2.839 8.775 -9.168 1.00 50.00 C ATOM 132 NE ARG A 32 4.069 8.057 -9.468 1.00 50.00 N ATOM 133 CZ ARG A 32 4.961 7.817 -8.513 1.00 50.00 C ATOM 134 NH1 ARG A 32 4.753 8.263 -7.305 1.00 50.00 N ATOM 135 NH2 ARG A 32 6.043 7.143 -8.783 1.00 50.00 N ATOM 0 H ARG A 32 0.349 7.288 -7.566 1.00 12.50 H new ATOM 0 HA ARG A 32 0.963 9.386 -7.851 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.271 9.056 -10.631 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.696 10.436 -10.150 1.00 12.50 H new ATOM 0 HG2 ARG A 32 1.583 7.530 -10.412 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.234 8.932 -11.238 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.054 9.836 -9.038 1.00 50.00 H new ATOM 0 HD3 ARG A 32 2.423 8.416 -8.227 1.00 50.00 H new ATOM 0 HE ARG A 32 4.248 7.735 -10.419 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.908 8.794 -7.096 1.00 50.00 H new ATOM 0 HH12 ARG A 32 5.436 8.081 -6.569 1.00 50.00 H new ATOM 0 HH21 ARG A 32 6.207 6.799 -9.729 1.00 50.00 H new ATOM 0 HH22 ARG A 32 6.726 6.960 -8.048 1.00 50.00 H new ATOM 149 N ASN A 33 -2.009 9.556 -7.441 1.00 12.50 N ATOM 150 CA ASN A 33 -3.130 10.371 -7.018 1.00 12.50 C ATOM 151 C ASN A 33 -3.250 10.306 -5.506 1.00 12.50 C ATOM 152 O ASN A 33 -2.603 9.486 -4.856 1.00 12.50 O ATOM 153 CB ASN A 33 -4.435 9.918 -7.679 1.00 12.50 C ATOM 154 CG ASN A 33 -4.640 8.424 -7.498 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.707 7.683 -8.478 1.00 50.00 O ATOM 156 ND2 ASN A 33 -4.755 7.934 -6.296 1.00 50.00 N ATOM 0 H ASN A 33 -2.053 8.580 -7.148 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.950 11.400 -7.329 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.275 10.460 -7.245 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.413 10.161 -8.741 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.901 6.933 -6.165 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.699 8.551 -5.486 1.00 50.00 H new ATOM 163 N VAL A 34 -4.053 11.197 -4.956 1.00 12.50 N ATOM 164 CA VAL A 34 -4.228 11.266 -3.519 1.00 12.50 C ATOM 165 C VAL A 34 -4.987 10.054 -2.980 1.00 12.50 C ATOM 166 O VAL A 34 -5.656 9.337 -3.726 1.00 12.50 O ATOM 167 CB VAL A 34 -4.980 12.548 -3.182 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.305 12.571 -1.693 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.112 13.759 -3.545 1.00 12.50 C ATOM 0 H VAL A 34 -4.594 11.883 -5.483 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.246 11.265 -3.047 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.909 12.588 -3.752 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.843 13.488 -1.452 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.925 11.710 -1.443 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.380 12.531 -1.118 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.649 14.677 -3.304 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.182 13.723 -2.978 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.887 13.739 -4.611 1.00 12.50 H new ATOM 179 N SER A 35 -4.872 9.842 -1.669 1.00 12.50 N ATOM 180 CA SER A 35 -5.549 8.726 -1.025 1.00 12.50 C ATOM 181 C SER A 35 -7.008 9.062 -0.784 1.00 12.50 C ATOM 182 O SER A 35 -7.344 9.802 0.140 1.00 12.50 O ATOM 183 CB SER A 35 -4.864 8.382 0.297 1.00 12.50 C ATOM 184 OG SER A 35 -5.842 8.004 1.268 1.00 12.50 O ATOM 0 H SER A 35 -4.320 10.425 -1.040 1.00 12.50 H new ATOM 0 HA SER A 35 -5.494 7.860 -1.685 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.154 7.569 0.148 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.295 9.240 0.656 1.00 12.50 H new ATOM 0 HG SER A 35 -5.393 7.737 2.097 1.00 12.50 H new ATOM 190 N TYR A 36 -7.868 8.512 -1.626 1.00 12.50 N ATOM 191 CA TYR A 36 -9.303 8.748 -1.514 1.00 12.50 C ATOM 192 C TYR A 36 -9.804 8.395 -0.112 1.00 12.50 C ATOM 193 O TYR A 36 -10.389 9.232 0.580 1.00 12.50 O ATOM 194 CB TYR A 36 -10.051 7.917 -2.566 1.00 12.50 C ATOM 195 CG TYR A 36 -9.079 7.423 -3.624 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.635 8.285 -4.639 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.617 6.104 -3.579 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.732 7.823 -5.605 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.714 5.641 -4.548 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.273 6.501 -5.560 1.00 12.50 C ATOM 201 OH TYR A 36 -6.390 6.044 -6.514 1.00 12.50 O ATOM 0 H TYR A 36 -7.600 7.899 -2.396 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.495 9.807 -1.689 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.544 7.070 -2.089 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.831 8.520 -3.030 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.990 9.304 -4.675 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.956 5.441 -2.797 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.390 8.487 -6.385 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.359 4.621 -4.513 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.172 5.105 -6.335 1.00 12.50 H new ATOM 211 N GLY A 37 -9.572 7.152 0.302 1.00 16.66 N ATOM 212 CA GLY A 37 -10.006 6.702 1.622 1.00 16.66 C ATOM 213 C GLY A 37 -9.230 5.466 2.061 1.00 16.66 C ATOM 214 O GLY A 37 -8.097 5.574 2.532 1.00 16.66 O ATOM 0 H GLY A 37 -9.090 6.444 -0.252 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.863 7.502 2.348 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.072 6.478 1.601 1.00 16.66 H new ATOM 218 N PRO A 38 -9.818 4.303 1.906 1.00 12.50 N ATOM 219 CA PRO A 38 -9.179 3.010 2.278 1.00 12.50 C ATOM 220 C PRO A 38 -7.687 3.020 1.948 1.00 12.50 C ATOM 221 O PRO A 38 -7.304 3.051 0.780 1.00 12.50 O ATOM 222 CB PRO A 38 -9.940 1.994 1.428 1.00 50.00 C ATOM 223 CG PRO A 38 -11.294 2.583 1.202 1.00 50.00 C ATOM 224 CD PRO A 38 -11.164 4.099 1.353 1.00 50.00 C ATOM 0 HA PRO A 38 -9.230 2.791 3.345 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.429 1.815 0.482 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.012 1.033 1.938 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.663 2.326 0.209 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.010 2.186 1.921 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.279 4.604 0.394 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.930 4.498 2.018 1.00 50.00 H new ATOM 232 N MET A 39 -6.855 3.036 2.990 1.00 12.50 N ATOM 233 CA MET A 39 -5.408 3.090 2.801 1.00 12.50 C ATOM 234 C MET A 39 -4.671 2.083 3.677 1.00 12.50 C ATOM 235 O MET A 39 -5.248 1.462 4.567 1.00 12.50 O ATOM 236 CB MET A 39 -4.900 4.491 3.150 1.00 12.50 C ATOM 237 CG MET A 39 -4.804 5.346 1.889 1.00 12.50 C ATOM 238 SD MET A 39 -3.624 6.683 2.171 1.00 12.50 S ATOM 239 CE MET A 39 -2.152 5.802 1.602 1.00 12.50 C ATOM 0 H MET A 39 -7.156 3.013 3.964 1.00 12.50 H new ATOM 0 HA MET A 39 -5.211 2.846 1.757 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.573 4.962 3.867 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.922 4.423 3.627 1.00 12.50 H new ATOM 0 HG2 MET A 39 -4.486 4.735 1.044 1.00 12.50 H new ATOM 0 HG3 MET A 39 -5.782 5.755 1.636 1.00 12.50 H new ATOM 0 HE1 MET A 39 -1.455 6.510 1.153 1.00 12.50 H new ATOM 0 HE2 MET A 39 -1.673 5.309 2.448 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.438 5.055 0.862 1.00 12.50 H new ATOM 249 N VAL A 40 -3.376 1.957 3.405 1.00 12.50 N ATOM 250 CA VAL A 40 -2.504 1.058 4.145 1.00 12.50 C ATOM 251 C VAL A 40 -1.056 1.486 3.951 1.00 12.50 C ATOM 252 O VAL A 40 -0.728 2.147 2.967 1.00 12.50 O ATOM 253 CB VAL A 40 -2.673 -0.379 3.652 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.299 -0.452 2.167 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.755 -1.301 4.464 1.00 12.50 C ATOM 0 H VAL A 40 -2.904 2.476 2.665 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.770 1.103 5.201 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.708 -0.695 3.779 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.418 -1.476 1.812 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.950 0.209 1.595 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.262 -0.141 2.037 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.871 -2.328 4.117 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.719 -0.989 4.334 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.022 -1.242 5.519 1.00 12.50 H new ATOM 265 N ALA A 41 -0.193 1.099 4.882 1.00 12.50 N ATOM 266 CA ALA A 41 1.220 1.448 4.795 1.00 12.50 C ATOM 267 C ALA A 41 2.055 0.206 4.502 1.00 12.50 C ATOM 268 O ALA A 41 1.836 -0.847 5.098 1.00 12.50 O ATOM 269 CB ALA A 41 1.686 2.076 6.112 1.00 50.00 C ATOM 0 H ALA A 41 -0.444 0.546 5.702 1.00 12.50 H new ATOM 0 HA ALA A 41 1.351 2.165 3.985 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.743 2.334 6.038 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.106 2.977 6.311 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.542 1.365 6.925 1.00 50.00 H new ATOM 275 N CYS A 42 3.013 0.334 3.582 1.00 12.50 N ATOM 276 CA CYS A 42 3.876 -0.794 3.232 1.00 12.50 C ATOM 277 C CYS A 42 4.556 -1.348 4.487 1.00 12.50 C ATOM 278 O CYS A 42 5.592 -0.841 4.921 1.00 12.50 O ATOM 279 CB CYS A 42 4.944 -0.357 2.211 1.00 12.50 C ATOM 280 SG CYS A 42 5.122 -1.666 0.882 1.00 12.50 S ATOM 0 H CYS A 42 3.209 1.195 3.072 1.00 12.50 H new ATOM 0 HA CYS A 42 3.260 -1.574 2.786 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.663 0.595 1.761 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.899 -0.203 2.713 1.00 12.50 H new ATOM 0 HG CYS A 42 6.147 -2.419 1.149 1.00 12.50 H new ATOM 285 N ASP A 43 3.961 -2.393 5.066 1.00 12.50 N ATOM 286 CA ASP A 43 4.506 -3.015 6.269 1.00 12.50 C ATOM 287 C ASP A 43 5.665 -3.932 5.905 1.00 12.50 C ATOM 288 O ASP A 43 5.835 -5.004 6.489 1.00 12.50 O ATOM 289 CB ASP A 43 3.410 -3.823 6.970 1.00 12.50 C ATOM 290 CG ASP A 43 3.603 -3.774 8.483 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.733 -2.681 9.012 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.610 -4.831 9.096 1.00 12.50 O ATOM 0 H ASP A 43 3.104 -2.824 4.720 1.00 12.50 H new ATOM 0 HA ASP A 43 4.869 -2.236 6.939 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.430 -3.424 6.708 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.435 -4.857 6.626 1.00 12.50 H new ATOM 297 N ASN A 44 6.455 -3.502 4.926 1.00 12.50 N ATOM 298 CA ASN A 44 7.598 -4.286 4.471 1.00 12.50 C ATOM 299 C ASN A 44 8.870 -3.430 4.504 1.00 12.50 C ATOM 300 O ASN A 44 8.844 -2.256 4.127 1.00 12.50 O ATOM 301 CB ASN A 44 7.302 -4.826 3.056 1.00 12.50 C ATOM 302 CG ASN A 44 8.426 -4.524 2.070 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.923 -3.414 2.026 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.830 -5.452 1.245 1.00 12.50 N ATOM 0 H ASN A 44 6.325 -2.618 4.434 1.00 12.50 H new ATOM 0 HA ASN A 44 7.764 -5.134 5.135 1.00 12.50 H new ATOM 0 HB2 ASN A 44 7.147 -5.904 3.107 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.374 -4.387 2.690 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.561 -5.246 0.565 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.414 -6.383 1.281 1.00 12.50 H new ATOM 311 N PRO A 45 9.970 -3.988 4.955 1.00 12.50 N ATOM 312 CA PRO A 45 11.281 -3.263 5.049 1.00 12.50 C ATOM 313 C PRO A 45 11.710 -2.611 3.728 1.00 12.50 C ATOM 314 O PRO A 45 12.367 -1.569 3.732 1.00 12.50 O ATOM 315 CB PRO A 45 12.273 -4.353 5.472 1.00 25.00 C ATOM 316 CG PRO A 45 11.443 -5.411 6.123 1.00 25.00 C ATOM 317 CD PRO A 45 10.085 -5.377 5.430 1.00 25.00 C ATOM 0 HA PRO A 45 11.223 -2.431 5.750 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.812 -4.750 4.612 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.020 -3.959 6.162 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.909 -6.391 6.017 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.339 -5.221 7.191 1.00 25.00 H new ATOM 0 HD2 PRO A 45 10.039 -6.088 4.605 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.278 -5.633 6.117 1.00 25.00 H new ATOM 325 N ALA A 46 11.339 -3.226 2.604 1.00 12.50 N ATOM 326 CA ALA A 46 11.692 -2.686 1.288 1.00 12.50 C ATOM 327 C ALA A 46 10.754 -1.532 0.914 1.00 12.50 C ATOM 328 O ALA A 46 11.123 -0.369 1.053 1.00 12.50 O ATOM 329 CB ALA A 46 11.615 -3.792 0.235 1.00 50.00 C ATOM 0 H ALA A 46 10.799 -4.091 2.577 1.00 12.50 H new ATOM 0 HA ALA A 46 12.712 -2.303 1.327 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.878 -3.384 -0.741 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.310 -4.590 0.494 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.601 -4.191 0.200 1.00 50.00 H new ATOM 335 N CYS A 47 9.536 -1.883 0.468 1.00 12.50 N ATOM 336 CA CYS A 47 8.490 -0.916 0.095 1.00 12.50 C ATOM 337 C CYS A 47 9.040 0.518 -0.036 1.00 12.50 C ATOM 338 O CYS A 47 9.329 1.166 0.973 1.00 12.50 O ATOM 339 CB CYS A 47 7.399 -0.920 1.174 1.00 12.50 C ATOM 340 SG CYS A 47 5.982 -2.024 0.731 1.00 12.50 S ATOM 0 H CYS A 47 9.247 -2.855 0.355 1.00 12.50 H new ATOM 0 HA CYS A 47 8.094 -1.218 -0.875 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.829 -1.246 2.121 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.033 0.096 1.322 1.00 12.50 H new ATOM 345 N PRO A 48 9.184 1.028 -1.238 1.00 12.50 N ATOM 346 CA PRO A 48 9.716 2.412 -1.473 1.00 12.50 C ATOM 347 C PRO A 48 8.919 3.494 -0.738 1.00 12.50 C ATOM 348 O PRO A 48 9.435 4.580 -0.475 1.00 12.50 O ATOM 349 CB PRO A 48 9.628 2.596 -2.996 1.00 25.00 C ATOM 350 CG PRO A 48 8.741 1.504 -3.497 1.00 25.00 C ATOM 351 CD PRO A 48 8.861 0.352 -2.501 1.00 25.00 C ATOM 0 HA PRO A 48 10.730 2.516 -1.087 1.00 12.50 H new ATOM 0 HB2 PRO A 48 9.220 3.575 -3.247 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.616 2.536 -3.453 1.00 25.00 H new ATOM 0 HG2 PRO A 48 7.709 1.846 -3.571 1.00 25.00 H new ATOM 0 HG3 PRO A 48 9.043 1.186 -4.495 1.00 25.00 H new ATOM 0 HD2 PRO A 48 7.933 -0.215 -2.428 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.641 -0.351 -2.792 1.00 25.00 H new ATOM 359 N PHE A 49 7.667 3.187 -0.402 1.00 12.50 N ATOM 360 CA PHE A 49 6.814 4.134 0.315 1.00 12.50 C ATOM 361 C PHE A 49 6.161 3.427 1.503 1.00 12.50 C ATOM 362 O PHE A 49 6.399 2.241 1.727 1.00 12.50 O ATOM 363 CB PHE A 49 5.735 4.697 -0.620 1.00 50.00 C ATOM 364 CG PHE A 49 6.342 5.710 -1.562 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.431 7.056 -1.186 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.806 5.302 -2.820 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.983 7.993 -2.067 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.360 6.239 -3.699 1.00 50.00 C ATOM 369 CZ PHE A 49 7.448 7.585 -3.324 1.00 50.00 C ATOM 0 H PHE A 49 7.222 2.294 -0.614 1.00 12.50 H new ATOM 0 HA PHE A 49 7.424 4.963 0.675 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.278 3.888 -1.189 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.942 5.163 -0.035 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.074 7.371 -0.217 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.736 4.264 -3.111 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.051 9.031 -1.778 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.720 5.924 -4.667 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.874 8.308 -4.003 1.00 50.00 H new ATOM 379 N GLU A 50 5.341 4.150 2.263 1.00 12.50 N ATOM 380 CA GLU A 50 4.672 3.555 3.421 1.00 12.50 C ATOM 381 C GLU A 50 3.230 4.046 3.526 1.00 12.50 C ATOM 382 O GLU A 50 2.702 4.227 4.621 1.00 12.50 O ATOM 383 CB GLU A 50 5.444 3.879 4.709 1.00 12.50 C ATOM 384 CG GLU A 50 6.358 2.697 5.059 1.00 12.50 C ATOM 385 CD GLU A 50 7.172 2.993 6.322 1.00 12.50 C ATOM 386 OE1 GLU A 50 7.241 4.149 6.711 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.715 2.056 6.884 1.00 12.50 O ATOM 0 H GLU A 50 5.125 5.134 2.103 1.00 12.50 H new ATOM 0 HA GLU A 50 4.654 2.473 3.287 1.00 12.50 H new ATOM 0 HB2 GLU A 50 6.036 4.785 4.575 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.748 4.071 5.526 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.758 1.800 5.210 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.031 2.494 4.226 1.00 12.50 H new ATOM 394 N TRP A 51 2.596 4.238 2.372 1.00 12.50 N ATOM 395 CA TRP A 51 1.207 4.685 2.317 1.00 12.50 C ATOM 396 C TRP A 51 0.639 4.419 0.921 1.00 12.50 C ATOM 397 O TRP A 51 1.174 4.895 -0.079 1.00 12.50 O ATOM 398 CB TRP A 51 1.109 6.177 2.660 1.00 12.50 C ATOM 399 CG TRP A 51 1.077 6.367 4.148 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.844 7.253 4.822 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.259 5.687 5.156 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.559 7.161 6.171 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.593 6.211 6.428 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.723 4.677 5.096 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -0.022 5.756 7.594 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.345 4.219 6.270 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.993 4.755 7.516 1.00 12.50 C ATOM 0 H TRP A 51 3.025 4.090 1.458 1.00 12.50 H new ATOM 0 HA TRP A 51 0.624 4.129 3.052 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.959 6.711 2.236 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.210 6.602 2.213 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.564 7.925 4.378 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.009 7.728 6.890 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -0.999 4.253 4.142 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.251 6.175 8.551 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.100 3.449 6.212 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.472 4.395 8.415 1.00 12.50 H new ATOM 418 N PHE A 52 -0.426 3.621 0.863 1.00 12.50 N ATOM 419 CA PHE A 52 -1.049 3.262 -0.410 1.00 12.50 C ATOM 420 C PHE A 52 -2.560 3.123 -0.241 1.00 12.50 C ATOM 421 O PHE A 52 -3.035 2.643 0.789 1.00 12.50 O ATOM 422 CB PHE A 52 -0.466 1.938 -0.932 1.00 12.50 C ATOM 423 CG PHE A 52 1.046 1.991 -0.892 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.709 2.056 0.337 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.786 1.983 -2.083 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.102 2.116 0.383 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.186 2.037 -2.035 1.00 12.50 C ATOM 428 CZ PHE A 52 3.841 2.104 -0.800 1.00 12.50 C ATOM 0 H PHE A 52 -0.875 3.211 1.682 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.842 4.054 -1.130 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.826 1.107 -0.325 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.806 1.758 -1.952 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.140 2.060 1.255 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.279 1.935 -3.035 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.609 2.172 1.335 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.759 2.027 -2.951 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.920 2.146 -0.763 1.00 12.50 H new ATOM 438 N HIS A 53 -3.308 3.547 -1.260 1.00 12.50 N ATOM 439 CA HIS A 53 -4.768 3.470 -1.218 1.00 12.50 C ATOM 440 C HIS A 53 -5.250 2.156 -1.810 1.00 12.50 C ATOM 441 O HIS A 53 -4.583 1.563 -2.655 1.00 12.50 O ATOM 442 CB HIS A 53 -5.410 4.640 -1.988 1.00 12.50 C ATOM 443 CG HIS A 53 -4.349 5.536 -2.570 1.00 12.50 C ATOM 444 ND1 HIS A 53 -4.365 5.937 -3.896 1.00 12.50 N ATOM 445 CD2 HIS A 53 -3.237 6.119 -2.016 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.290 6.725 -4.093 1.00 12.50 C ATOM 447 NE2 HIS A 53 -2.569 6.865 -2.981 1.00 12.50 N ATOM 0 H HIS A 53 -2.930 3.945 -2.120 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.069 3.530 -0.172 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.045 4.253 -2.785 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.052 5.214 -1.320 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -5.063 5.682 -4.595 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -2.928 6.014 -0.987 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -3.043 7.187 -5.037 1.00 12.50 H new ATOM 456 N TYR A 54 -6.413 1.703 -1.357 1.00 12.50 N ATOM 457 CA TYR A 54 -6.971 0.451 -1.848 1.00 12.50 C ATOM 458 C TYR A 54 -7.422 0.615 -3.287 1.00 12.50 C ATOM 459 O TYR A 54 -7.262 -0.296 -4.102 1.00 12.50 O ATOM 460 CB TYR A 54 -8.127 0.002 -0.958 1.00 12.50 C ATOM 461 CG TYR A 54 -7.614 -0.227 0.453 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.260 -0.007 0.769 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.493 -0.662 1.448 1.00 12.50 C ATOM 464 CE1 TYR A 54 -5.800 -0.222 2.068 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.024 -0.875 2.749 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.681 -0.656 3.058 1.00 50.00 C ATOM 467 OH TYR A 54 -6.225 -0.870 4.343 1.00 50.00 O ATOM 0 H TYR A 54 -6.982 2.179 -0.657 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.202 -0.321 -1.816 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -8.912 0.758 -0.954 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.568 -0.914 -1.350 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.576 0.329 0.004 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.533 -0.834 1.213 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.761 -0.052 2.307 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.705 -1.210 3.518 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.584 -0.169 4.583 1.00 50.00 H new ATOM 477 N GLY A 55 -7.935 1.800 -3.612 1.00 12.50 N ATOM 478 CA GLY A 55 -8.340 2.080 -4.983 1.00 12.50 C ATOM 479 C GLY A 55 -7.087 2.066 -5.845 1.00 12.50 C ATOM 480 O GLY A 55 -7.130 1.800 -7.047 1.00 12.50 O ATOM 0 H GLY A 55 -8.077 2.568 -2.956 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.053 1.333 -5.332 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.837 3.048 -5.045 1.00 12.50 H new ATOM 484 N CYS A 56 -5.965 2.325 -5.175 1.00 12.50 N ATOM 485 CA CYS A 56 -4.653 2.320 -5.799 1.00 12.50 C ATOM 486 C CYS A 56 -4.201 0.877 -6.019 1.00 12.50 C ATOM 487 O CYS A 56 -3.849 0.483 -7.131 1.00 12.50 O ATOM 488 CB CYS A 56 -3.658 3.018 -4.862 1.00 12.50 C ATOM 489 SG CYS A 56 -2.604 4.200 -5.781 1.00 12.50 S ATOM 0 H CYS A 56 -5.946 2.545 -4.179 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.697 2.839 -6.756 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.201 3.545 -4.077 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.032 2.273 -4.372 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.976 4.967 -4.940 1.00 12.50 H new ATOM 494 N VAL A 57 -4.204 0.105 -4.933 1.00 12.50 N ATOM 495 CA VAL A 57 -3.782 -1.291 -4.976 1.00 12.50 C ATOM 496 C VAL A 57 -4.983 -2.220 -5.115 1.00 12.50 C ATOM 497 O VAL A 57 -5.869 -1.979 -5.943 1.00 12.50 O ATOM 498 CB VAL A 57 -3.022 -1.621 -3.694 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.891 -0.611 -3.490 1.00 12.50 C ATOM 500 CG2 VAL A 57 -3.989 -1.549 -2.513 1.00 12.50 C ATOM 0 H VAL A 57 -4.496 0.426 -4.010 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.137 -1.437 -5.843 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.597 -2.622 -3.766 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.351 -0.850 -2.574 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.206 -0.655 -4.337 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.309 0.393 -3.414 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.456 -1.783 -1.592 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.407 -0.544 -2.445 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.795 -2.268 -2.659 1.00 12.50 H new ATOM 510 N GLY A 58 -5.011 -3.293 -4.309 1.00 12.50 N ATOM 511 CA GLY A 58 -6.116 -4.247 -4.376 1.00 12.50 C ATOM 512 C GLY A 58 -6.404 -4.919 -3.032 1.00 12.50 C ATOM 513 O GLY A 58 -5.722 -5.867 -2.644 1.00 12.50 O ATOM 0 H GLY A 58 -4.294 -3.515 -3.618 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.014 -3.732 -4.719 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -5.884 -5.012 -5.117 1.00 12.50 H new ATOM 517 N LEU A 59 -7.454 -4.444 -2.350 1.00 12.50 N ATOM 518 CA LEU A 59 -7.874 -5.021 -1.073 1.00 12.50 C ATOM 519 C LEU A 59 -9.047 -4.246 -0.473 1.00 12.50 C ATOM 520 O LEU A 59 -9.000 -3.030 -0.318 1.00 12.50 O ATOM 521 CB LEU A 59 -6.728 -5.119 -0.036 1.00 12.50 C ATOM 522 CG LEU A 59 -5.657 -4.003 -0.141 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.172 -2.722 -0.797 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.193 -3.648 1.271 1.00 12.50 C ATOM 0 H LEU A 59 -8.027 -3.661 -2.664 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.189 -6.039 -1.303 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.160 -5.095 0.965 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.237 -6.086 -0.149 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.853 -4.392 -0.766 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.369 -1.986 -0.837 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.512 -2.943 -1.809 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.002 -2.323 -0.214 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.438 -2.863 1.219 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.043 -3.296 1.856 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.766 -4.531 1.747 1.00 12.50 H new ATOM 536 N LYS A 60 -10.106 -4.971 -0.125 1.00 12.50 N ATOM 537 CA LYS A 60 -11.282 -4.347 0.475 1.00 12.50 C ATOM 538 C LYS A 60 -11.111 -4.314 1.985 1.00 12.50 C ATOM 539 O LYS A 60 -11.357 -5.311 2.665 1.00 12.50 O ATOM 540 CB LYS A 60 -12.546 -5.129 0.111 1.00 50.00 C ATOM 541 CG LYS A 60 -12.768 -5.083 -1.404 1.00 50.00 C ATOM 542 CD LYS A 60 -14.064 -5.819 -1.751 1.00 50.00 C ATOM 543 CE LYS A 60 -14.248 -5.855 -3.269 1.00 50.00 C ATOM 544 NZ LYS A 60 -13.293 -6.832 -3.865 1.00 50.00 N ATOM 0 H LYS A 60 -10.175 -5.981 -0.246 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.384 -3.331 0.093 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.453 -6.163 0.443 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.408 -4.705 0.627 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.822 -4.049 -1.743 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.926 -5.544 -1.920 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.034 -6.834 -1.355 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.913 -5.320 -1.284 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -15.272 -6.136 -3.515 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -14.080 -4.864 -3.690 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.580 -7.047 -4.841 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -12.336 -6.425 -3.867 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -13.296 -7.707 -3.303 1.00 50.00 H new ATOM 558 N GLN A 61 -10.670 -3.163 2.496 1.00 12.50 N ATOM 559 CA GLN A 61 -10.442 -2.994 3.930 1.00 12.50 C ATOM 560 C GLN A 61 -9.206 -3.782 4.368 1.00 12.50 C ATOM 561 O GLN A 61 -8.997 -4.919 3.939 1.00 12.50 O ATOM 562 CB GLN A 61 -11.670 -3.446 4.731 1.00 25.00 C ATOM 563 CG GLN A 61 -12.927 -2.754 4.183 1.00 25.00 C ATOM 564 CD GLN A 61 -12.733 -1.240 4.152 1.00 50.00 C ATOM 565 OE1 GLN A 61 -12.322 -0.646 5.151 1.00 50.00 O ATOM 566 NE2 GLN A 61 -13.003 -0.577 3.062 1.00 50.00 N ATOM 0 H GLN A 61 -10.464 -2.335 1.937 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.272 -1.936 4.127 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.781 -4.528 4.666 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.539 -3.202 5.785 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -13.142 -3.120 3.179 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.787 -3.004 4.804 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -13.343 -1.070 2.236 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -12.874 0.434 3.035 1.00 50.00 H new ATOM 575 N ALA A 62 -8.387 -3.167 5.219 1.00 12.50 N ATOM 576 CA ALA A 62 -7.169 -3.814 5.706 1.00 12.50 C ATOM 577 C ALA A 62 -7.506 -5.067 6.515 1.00 12.50 C ATOM 578 O ALA A 62 -8.410 -5.047 7.351 1.00 12.50 O ATOM 579 CB ALA A 62 -6.369 -2.846 6.586 1.00 50.00 C ATOM 0 H ALA A 62 -8.543 -2.227 5.584 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.572 -4.100 4.840 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.465 -3.340 6.942 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.096 -1.966 6.004 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.976 -2.543 7.439 1.00 50.00 H new ATOM 585 N PRO A 63 -6.791 -6.145 6.290 1.00 16.66 N ATOM 586 CA PRO A 63 -7.015 -7.425 7.024 1.00 16.66 C ATOM 587 C PRO A 63 -6.553 -7.328 8.475 1.00 16.66 C ATOM 588 O PRO A 63 -5.730 -6.476 8.813 1.00 16.66 O ATOM 589 CB PRO A 63 -6.170 -8.445 6.254 1.00 16.66 C ATOM 590 CG PRO A 63 -5.110 -7.649 5.567 1.00 16.66 C ATOM 591 CD PRO A 63 -5.696 -6.259 5.311 1.00 16.66 C ATOM 0 HA PRO A 63 -8.070 -7.693 7.070 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.733 -9.181 6.929 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.777 -8.994 5.534 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.215 -7.583 6.185 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -4.817 -8.123 4.630 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.949 -5.479 5.456 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.063 -6.163 4.289 1.00 16.66 H new ATOM 599 N LYS A 64 -7.080 -8.204 9.328 1.00 25.00 N ATOM 600 CA LYS A 64 -6.704 -8.202 10.740 1.00 25.00 C ATOM 601 C LYS A 64 -5.183 -8.255 10.886 1.00 25.00 C ATOM 602 O LYS A 64 -4.614 -7.612 11.769 1.00 25.00 O ATOM 603 CB LYS A 64 -7.334 -9.403 11.455 1.00 25.00 C ATOM 604 CG LYS A 64 -7.078 -9.297 12.964 1.00 25.00 C ATOM 605 CD LYS A 64 -7.675 -10.514 13.678 1.00 25.00 C ATOM 606 CE LYS A 64 -7.403 -10.408 15.182 1.00 25.00 C ATOM 607 NZ LYS A 64 -7.954 -9.123 15.698 1.00 25.00 N ATOM 0 H LYS A 64 -7.762 -8.917 9.070 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.071 -7.282 11.194 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.406 -9.434 11.259 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.912 -10.331 11.069 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -6.007 -9.240 13.157 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -7.522 -8.381 13.354 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -8.748 -10.566 13.495 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -7.239 -11.431 13.282 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -7.860 -11.248 15.705 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -6.331 -10.459 15.373 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -8.317 -9.263 16.663 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -7.203 -8.404 15.712 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -8.728 -8.804 15.080 1.00 25.00 H new ATOM 621 N GLY A 65 -4.536 -9.022 10.011 1.00 25.00 N ATOM 622 CA GLY A 65 -3.081 -9.155 10.042 1.00 25.00 C ATOM 623 C GLY A 65 -2.405 -7.905 9.487 1.00 25.00 C ATOM 624 O GLY A 65 -2.571 -6.810 10.029 1.00 25.00 O ATOM 0 H GLY A 65 -4.994 -9.559 9.275 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.750 -9.327 11.066 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.779 -10.025 9.459 1.00 25.00 H new ATOM 628 N LYS A 66 -1.640 -8.072 8.408 1.00 12.50 N ATOM 629 CA LYS A 66 -0.944 -6.944 7.795 1.00 12.50 C ATOM 630 C LYS A 66 -0.965 -7.043 6.272 1.00 12.50 C ATOM 631 O LYS A 66 -0.605 -8.077 5.705 1.00 12.50 O ATOM 632 CB LYS A 66 0.520 -6.907 8.257 1.00 12.50 C ATOM 633 CG LYS A 66 0.598 -6.982 9.788 1.00 12.50 C ATOM 634 CD LYS A 66 0.907 -8.419 10.220 1.00 12.50 C ATOM 635 CE LYS A 66 2.365 -8.753 9.896 1.00 12.50 C ATOM 636 NZ LYS A 66 2.498 -10.220 9.675 1.00 12.50 N ATOM 0 H LYS A 66 -1.488 -8.968 7.945 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.461 -6.036 8.105 1.00 12.50 H new ATOM 0 HB2 LYS A 66 1.068 -7.740 7.817 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.996 -5.991 7.906 1.00 12.50 H new ATOM 0 HG2 LYS A 66 1.371 -6.307 10.156 1.00 12.50 H new ATOM 0 HG3 LYS A 66 -0.345 -6.655 10.226 1.00 12.50 H new ATOM 0 HD2 LYS A 66 0.726 -8.534 11.289 1.00 12.50 H new ATOM 0 HD3 LYS A 66 0.242 -9.114 9.707 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.685 -8.209 9.007 1.00 12.50 H new ATOM 0 HE3 LYS A 66 3.013 -8.437 10.714 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.488 -10.450 9.455 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.208 -10.728 10.535 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.891 -10.508 8.881 1.00 12.50 H new ATOM 650 N TRP A 67 -1.348 -5.948 5.617 1.00 99.99 N ATOM 651 CA TRP A 67 -1.361 -5.903 4.160 1.00 99.99 C ATOM 652 C TRP A 67 -0.063 -5.256 3.698 1.00 99.99 C ATOM 653 O TRP A 67 0.608 -4.577 4.478 1.00 99.99 O ATOM 654 CB TRP A 67 -2.572 -5.105 3.650 1.00 99.99 C ATOM 655 CG TRP A 67 -2.334 -4.628 2.243 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.757 -3.450 1.914 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.650 -5.291 0.981 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.711 -3.340 0.539 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.240 -4.449 -0.083 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.242 -6.523 0.655 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.414 -4.815 -1.418 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.419 -6.894 -0.688 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.003 -6.043 -1.722 1.00 99.99 C ATOM 0 H TRP A 67 -1.651 -5.086 6.071 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.443 -6.913 3.757 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.466 -5.728 3.683 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.754 -4.252 4.304 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.391 -2.714 2.614 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.331 -2.534 0.043 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.563 -7.189 1.442 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.095 -4.153 -2.210 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.879 -7.842 -0.926 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.138 -6.338 -2.752 1.00 99.99 H new ATOM 674 N TYR A 68 0.300 -5.474 2.445 1.00 99.99 N ATOM 675 CA TYR A 68 1.530 -4.910 1.927 1.00 99.99 C ATOM 676 C TYR A 68 1.238 -3.867 0.866 1.00 99.99 C ATOM 677 O TYR A 68 0.486 -4.113 -0.074 1.00 99.99 O ATOM 678 CB TYR A 68 2.405 -6.023 1.374 1.00 99.99 C ATOM 679 CG TYR A 68 3.009 -6.757 2.549 1.00 99.99 C ATOM 680 CD1 TYR A 68 2.316 -7.815 3.151 1.00 99.99 C ATOM 681 CD2 TYR A 68 4.253 -6.360 3.054 1.00 99.99 C ATOM 682 CE1 TYR A 68 2.869 -8.477 4.254 1.00 99.99 C ATOM 683 CE2 TYR A 68 4.803 -7.022 4.158 1.00 99.99 C ATOM 684 CZ TYR A 68 4.112 -8.081 4.758 1.00 99.99 C ATOM 685 OH TYR A 68 4.657 -8.733 5.846 1.00 99.99 O ATOM 0 H TYR A 68 -0.233 -6.030 1.777 1.00 99.99 H new ATOM 0 HA TYR A 68 2.064 -4.413 2.737 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.816 -6.704 0.759 1.00 99.99 H new ATOM 0 HB3 TYR A 68 3.188 -5.613 0.735 1.00 99.99 H new ATOM 0 HD1 TYR A 68 1.355 -8.120 2.764 1.00 99.99 H new ATOM 0 HD2 TYR A 68 4.788 -5.543 2.592 1.00 99.99 H new ATOM 0 HE1 TYR A 68 2.335 -9.294 4.716 1.00 99.99 H new ATOM 0 HE2 TYR A 68 5.762 -6.715 4.548 1.00 99.99 H new ATOM 0 HH TYR A 68 5.524 -8.333 6.066 1.00 99.99 H new ATOM 695 N CYS A 69 1.839 -2.701 1.064 1.00 99.99 N ATOM 696 CA CYS A 69 1.681 -1.550 0.178 1.00 99.99 C ATOM 697 C CYS A 69 1.223 -1.924 -1.233 1.00 99.99 C ATOM 698 O CYS A 69 0.403 -1.229 -1.827 1.00 99.99 O ATOM 699 CB CYS A 69 2.998 -0.782 0.120 1.00 99.99 C ATOM 700 SG CYS A 69 4.431 -1.857 0.558 1.00 99.99 S ATOM 0 H CYS A 69 2.459 -2.523 1.854 1.00 99.99 H new ATOM 0 HA CYS A 69 0.890 -0.927 0.595 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.140 -0.377 -0.882 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.956 0.066 0.804 1.00 99.99 H new ATOM 705 N SER A 70 1.745 -3.020 -1.752 1.00 99.99 N ATOM 706 CA SER A 70 1.386 -3.497 -3.081 1.00 99.99 C ATOM 707 C SER A 70 1.622 -4.998 -3.128 1.00 99.99 C ATOM 708 O SER A 70 2.383 -5.523 -2.312 1.00 99.99 O ATOM 709 CB SER A 70 2.240 -2.793 -4.143 1.00 99.99 C ATOM 710 OG SER A 70 1.850 -3.230 -5.441 1.00 99.99 O ATOM 0 H SER A 70 2.427 -3.605 -1.269 1.00 99.99 H new ATOM 0 HA SER A 70 0.339 -3.277 -3.287 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.121 -1.713 -4.062 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.295 -3.011 -3.978 1.00 99.99 H new ATOM 0 HG SER A 70 2.396 -2.777 -6.117 1.00 99.99 H new ATOM 716 N LYS A 71 0.980 -5.699 -4.062 1.00 99.99 N ATOM 717 CA LYS A 71 1.178 -7.141 -4.144 1.00 99.99 C ATOM 718 C LYS A 71 2.672 -7.438 -4.162 1.00 99.99 C ATOM 719 O LYS A 71 3.115 -8.499 -3.720 1.00 99.99 O ATOM 720 CB LYS A 71 0.509 -7.733 -5.387 1.00 99.99 C ATOM 721 CG LYS A 71 0.429 -9.255 -5.221 1.00 99.99 C ATOM 722 CD LYS A 71 -0.318 -9.877 -6.404 1.00 99.99 C ATOM 723 CE LYS A 71 -0.568 -11.361 -6.120 1.00 99.99 C ATOM 724 NZ LYS A 71 -1.510 -11.496 -4.971 1.00 99.99 N ATOM 0 H LYS A 71 0.339 -5.306 -4.751 1.00 99.99 H new ATOM 0 HA LYS A 71 0.715 -7.604 -3.272 1.00 99.99 H new ATOM 0 HB2 LYS A 71 -0.489 -7.313 -5.516 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.079 -7.479 -6.281 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.433 -9.674 -5.154 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.081 -9.500 -4.290 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -1.265 -9.361 -6.563 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.265 -9.763 -7.318 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -0.983 -11.846 -7.003 1.00 99.99 H new ATOM 0 HE3 LYS A 71 0.373 -11.862 -5.893 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -2.305 -12.108 -5.244 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -1.012 -11.917 -4.161 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -1.871 -10.557 -4.706 1.00 99.99 H new ATOM 738 N ASP A 72 3.442 -6.467 -4.651 1.00 99.99 N ATOM 739 CA ASP A 72 4.891 -6.596 -4.698 1.00 99.99 C ATOM 740 C ASP A 72 5.482 -6.186 -3.352 1.00 99.99 C ATOM 741 O ASP A 72 6.312 -6.894 -2.796 1.00 99.99 O ATOM 742 CB ASP A 72 5.464 -5.717 -5.812 1.00 99.99 C ATOM 743 CG ASP A 72 4.900 -6.141 -7.170 1.00 99.99 C ATOM 744 OD1 ASP A 72 4.482 -7.282 -7.292 1.00 99.99 O ATOM 745 OD2 ASP A 72 4.901 -5.319 -8.070 1.00 99.99 O ATOM 0 H ASP A 72 3.084 -5.585 -5.019 1.00 99.99 H new ATOM 0 HA ASP A 72 5.152 -7.634 -4.906 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.221 -4.672 -5.621 1.00 99.99 H new ATOM 0 HB3 ASP A 72 6.551 -5.795 -5.822 1.00 99.99 H new ATOM 750 N CYS A 73 5.021 -5.044 -2.826 1.00 12.50 N ATOM 751 CA CYS A 73 5.481 -4.541 -1.524 1.00 12.50 C ATOM 752 C CYS A 73 5.617 -5.706 -0.532 1.00 12.50 C ATOM 753 O CYS A 73 6.390 -5.632 0.420 1.00 12.50 O ATOM 754 CB CYS A 73 4.463 -3.514 -1.011 1.00 12.50 C ATOM 755 SG CYS A 73 5.210 -2.280 0.169 1.00 12.50 S ATOM 0 H CYS A 73 4.329 -4.450 -3.282 1.00 12.50 H new ATOM 0 HA CYS A 73 6.457 -4.067 -1.628 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.031 -2.983 -1.859 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.646 -4.037 -0.513 1.00 12.50 H new ATOM 0 HG CYS A 73 4.306 -1.889 1.018 1.00 12.50 H new ATOM 760 N LYS A 74 4.880 -6.795 -0.788 1.00 12.50 N ATOM 761 CA LYS A 74 4.952 -7.985 0.062 1.00 12.50 C ATOM 762 C LYS A 74 6.092 -8.876 -0.414 1.00 12.50 C ATOM 763 O LYS A 74 6.948 -9.286 0.371 1.00 12.50 O ATOM 764 CB LYS A 74 3.646 -8.787 -0.001 1.00 16.66 C ATOM 765 CG LYS A 74 3.725 -9.970 0.975 1.00 16.66 C ATOM 766 CD LYS A 74 2.396 -10.734 0.973 1.00 50.00 C ATOM 767 CE LYS A 74 2.458 -11.878 1.990 1.00 50.00 C ATOM 768 NZ LYS A 74 2.325 -11.328 3.369 1.00 50.00 N ATOM 0 H LYS A 74 4.232 -6.874 -1.572 1.00 12.50 H new ATOM 0 HA LYS A 74 5.119 -7.661 1.089 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.801 -8.147 0.254 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.477 -9.149 -1.015 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.539 -10.636 0.688 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.947 -9.610 1.980 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.577 -10.059 1.220 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.194 -11.130 -0.022 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.661 -12.595 1.795 1.00 50.00 H new ATOM 0 HE3 LYS A 74 3.401 -12.415 1.891 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 3.125 -11.651 3.950 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 2.323 -10.289 3.330 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 1.434 -11.660 3.791 1.00 50.00 H new ATOM 782 N GLU A 75 6.088 -9.167 -1.712 1.00 12.50 N ATOM 783 CA GLU A 75 7.114 -10.008 -2.312 1.00 12.50 C ATOM 784 C GLU A 75 8.474 -9.321 -2.246 1.00 12.50 C ATOM 785 O GLU A 75 9.506 -9.986 -2.226 1.00 12.50 O ATOM 786 CB GLU A 75 6.756 -10.307 -3.771 1.00 50.00 C ATOM 787 CG GLU A 75 5.407 -11.033 -3.836 1.00 50.00 C ATOM 788 CD GLU A 75 5.503 -12.391 -3.140 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.474 -13.092 -3.376 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.600 -12.712 -2.383 1.00 50.00 O ATOM 0 H GLU A 75 5.383 -8.831 -2.368 1.00 12.50 H new ATOM 0 HA GLU A 75 7.166 -10.943 -1.754 1.00 12.50 H new ATOM 0 HB2 GLU A 75 6.708 -9.379 -4.341 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.532 -10.921 -4.227 1.00 50.00 H new ATOM 0 HG2 GLU A 75 4.636 -10.426 -3.361 1.00 50.00 H new ATOM 0 HG3 GLU A 75 5.109 -11.169 -4.876 1.00 50.00 H new ATOM 797 N ILE A 76 8.469 -7.991 -2.203 1.00 16.66 N ATOM 798 CA ILE A 76 9.715 -7.234 -2.128 1.00 16.66 C ATOM 799 C ILE A 76 10.354 -7.430 -0.751 1.00 16.66 C ATOM 800 O ILE A 76 11.556 -7.226 -0.576 1.00 16.66 O ATOM 801 CB ILE A 76 9.452 -5.742 -2.393 1.00 50.00 C ATOM 802 CG1 ILE A 76 8.772 -5.573 -3.759 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.778 -4.973 -2.411 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.103 -4.196 -3.840 1.00 50.00 C ATOM 0 H ILE A 76 7.624 -7.420 -2.219 1.00 16.66 H new ATOM 0 HA ILE A 76 10.401 -7.600 -2.892 1.00 16.66 H new ATOM 0 HB ILE A 76 8.809 -5.354 -1.603 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.507 -5.678 -4.557 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.029 -6.357 -3.905 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.584 -3.917 -2.599 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.276 -5.084 -1.448 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.418 -5.370 -3.199 1.00 50.00 H new ATOM 0 HD11 ILE A 76 7.622 -4.082 -4.811 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.355 -4.108 -3.052 1.00 50.00 H new ATOM 0 HD13 ILE A 76 8.856 -3.418 -3.714 1.00 50.00 H new ATOM 816 N ALA A 77 9.541 -7.853 0.218 1.00 50.00 N ATOM 817 CA ALA A 77 10.034 -8.102 1.571 1.00 50.00 C ATOM 818 C ALA A 77 10.591 -9.516 1.662 1.00 50.00 C ATOM 819 O ALA A 77 11.717 -9.726 2.114 1.00 50.00 O ATOM 820 CB ALA A 77 8.905 -7.933 2.592 1.00 50.00 C ATOM 0 H ALA A 77 8.544 -8.029 0.091 1.00 50.00 H new ATOM 0 HA ALA A 77 10.822 -7.382 1.793 1.00 50.00 H new ATOM 0 HB1 ALA A 77 9.290 -8.122 3.594 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.515 -6.916 2.539 1.00 50.00 H new ATOM 0 HB3 ALA A 77 8.106 -8.640 2.371 1.00 50.00 H new ATOM 826 N ASN A 78 9.790 -10.483 1.220 1.00 50.00 N ATOM 827 CA ASN A 78 10.203 -11.880 1.241 1.00 50.00 C ATOM 828 C ASN A 78 11.267 -12.127 0.176 1.00 50.00 C ATOM 829 O ASN A 78 12.195 -12.910 0.381 1.00 50.00 O ATOM 830 CB ASN A 78 8.996 -12.787 0.990 1.00 50.00 C ATOM 831 CG ASN A 78 9.375 -14.241 1.247 1.00 50.00 C ATOM 832 OD1 ASN A 78 9.373 -15.058 0.326 1.00 50.00 O ATOM 833 ND2 ASN A 78 9.706 -14.615 2.454 1.00 50.00 N ATOM 0 H ASN A 78 8.855 -10.324 0.845 1.00 50.00 H new ATOM 0 HA ASN A 78 10.622 -12.108 2.221 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.171 -12.497 1.641 1.00 50.00 H new ATOM 0 HB3 ASN A 78 8.649 -12.669 -0.037 1.00 50.00 H new ATOM 0 HD21 ASN A 78 9.963 -15.585 2.635 1.00 50.00 H new ATOM 0 HD22 ASN A 78 9.707 -13.937 3.216 1.00 50.00 H new ATOM 926 N ALA P 1 -0.298 -3.988 9.519 1.00 0.00 N ATOM 927 CA ALA P 1 0.211 -2.823 8.742 1.00 0.00 C ATOM 928 C ALA P 1 -0.587 -1.576 9.111 1.00 0.00 C ATOM 929 O ALA P 1 -1.818 -1.605 9.130 1.00 0.00 O ATOM 930 CB ALA P 1 0.058 -3.111 7.245 1.00 0.00 C ATOM 0 H1 ALA P 1 0.477 -4.398 10.078 1.00 0.00 H new ATOM 0 H2 ALA P 1 -1.057 -3.675 10.158 1.00 0.00 H new ATOM 0 H3 ALA P 1 -0.670 -4.706 8.865 1.00 0.00 H new ATOM 0 HA ALA P 1 1.263 -2.657 8.975 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.429 -2.262 6.671 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.630 -4.002 6.986 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -0.994 -3.275 7.012 1.00 0.00 H new ATOM 938 N ARG P 2 0.116 -0.474 9.385 1.00 0.00 N ATOM 939 CA ARG P 2 -0.557 0.780 9.726 1.00 0.00 C ATOM 940 C ARG P 2 -1.468 1.162 8.564 1.00 0.00 C ATOM 941 O ARG P 2 -0.999 1.314 7.436 1.00 0.00 O ATOM 942 CB ARG P 2 0.463 1.904 9.984 1.00 0.00 C ATOM 943 CG ARG P 2 1.835 1.316 10.354 1.00 0.00 C ATOM 944 CD ARG P 2 2.704 1.213 9.097 1.00 0.00 C ATOM 945 NE ARG P 2 4.076 0.850 9.446 1.00 0.00 N ATOM 946 CZ ARG P 2 5.123 1.557 9.012 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.946 2.624 8.279 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.333 1.179 9.319 1.00 0.00 N ATOM 0 H ARG P 2 1.135 -0.424 9.378 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.136 0.644 10.639 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.557 2.528 9.095 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.108 2.547 10.789 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.324 1.947 11.096 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.711 0.331 10.804 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.286 0.468 8.420 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.698 2.165 8.566 1.00 0.00 H new ATOM 0 HE ARG P 2 4.238 0.035 10.037 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.002 2.923 8.034 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.752 3.158 7.952 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.478 0.346 9.889 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.134 1.717 8.989 1.00 0.00 H new ATOM 962 N THR P 3 -2.774 1.264 8.819 1.00 0.00 N ATOM 963 CA THR P 3 -3.708 1.567 7.736 1.00 0.00 C ATOM 964 C THR P 3 -4.585 2.788 7.996 1.00 0.00 C ATOM 965 O THR P 3 -4.921 3.119 9.134 1.00 0.00 O ATOM 966 CB THR P 3 -4.617 0.357 7.488 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.387 0.099 8.655 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.772 -0.873 7.151 1.00 0.00 C ATOM 0 H THR P 3 -3.199 1.145 9.739 1.00 0.00 H new ATOM 0 HA THR P 3 -3.094 1.795 6.865 1.00 0.00 H new ATOM 0 HB THR P 3 -5.280 0.573 6.650 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.970 -0.673 8.498 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.426 -1.727 6.977 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.185 -0.676 6.254 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.102 -1.093 7.982 1.00 0.00 H new