USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 444 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 42 CYS SG : rot 133:sc= -68.2! USER MOD Set 1.2: A 47 CYS SG : rot -107:sc= -50.5! USER MOD Set 1.3: A 69 CYS SG : rot 170:sc= -63! USER MOD Set 1.4: A 73 CYS SG : rot -157:sc= -46.9! USER MOD Set 2.1: A 33 ASN :FLIP amide:sc= -6.1! C(o=-37!,f=-27!) USER MOD Set 2.2: A 36 TYR OH : rot 46:sc= 0.492 USER MOD Set 2.3: A 39 MET CE :methyl 179:sc= -8.34! (180deg=-6.94!) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -12.6 K(o=-27,f=-33!) USER MOD Set 3.1: A 29 CYS SG : rot -120:sc= -36.7! USER MOD Set 3.2: A 31 CYS SG : rot 59:sc= -38.1! USER MOD Set 3.3: A 56 CYS SG : rot -113:sc= -42.4! USER MOD Single : A 24 GLN :FLIP amide:sc= -0.254 F(o=-2.2,f=-0.25) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -1.07 USER MOD Single : A 44 ASN : amide:sc= -13.9! C(o=-14!,f=-18!) USER MOD Single : A 54 TYR OH : rot 62:sc= 1.31 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -161:sc= -0.0723 (180deg=-0.482) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -1:sc= 1.13 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -127:sc= 0.266 (180deg=-0.179) USER MOD Single : A 78 ASN : amide:sc= -1.03 X(o=-1,f=-1.5) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 81 SER OG : rot -90:sc= 1.09 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -14.006 9.779 2.167 1.00 25.00 N ATOM 2 CA GLN A 24 -12.889 10.341 1.416 1.00 25.00 C ATOM 3 C GLN A 24 -12.802 9.674 0.049 1.00 25.00 C ATOM 4 O GLN A 24 -13.021 8.467 -0.069 1.00 25.00 O ATOM 5 CB GLN A 24 -11.581 10.121 2.181 1.00 50.00 C ATOM 6 CG GLN A 24 -11.693 10.733 3.582 1.00 50.00 C ATOM 7 CD GLN A 24 -11.685 12.260 3.503 1.00 50.00 C ATOM 8 OE1 GLN A 24 -11.429 12.851 2.368 1.00 50.00 O flip ATOM 9 NE2 GLN A 24 -11.918 12.931 4.508 1.00 50.00 N flip ATOM 0 HA GLN A 24 -13.050 11.411 1.286 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -11.367 9.055 2.255 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -10.751 10.576 1.640 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -12.611 10.393 4.061 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -10.864 10.391 4.202 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -12.118 12.469 5.395 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -11.911 13.950 4.454 1.00 50.00 H new ATOM 18 N GLU A 25 -12.498 10.460 -0.982 1.00 50.00 N ATOM 19 CA GLU A 25 -12.406 9.915 -2.333 1.00 50.00 C ATOM 20 C GLU A 25 -11.238 10.528 -3.110 1.00 50.00 C ATOM 21 O GLU A 25 -11.409 11.497 -3.850 1.00 50.00 O ATOM 22 CB GLU A 25 -13.721 10.162 -3.083 1.00 50.00 C ATOM 23 CG GLU A 25 -14.857 9.385 -2.403 1.00 50.00 C ATOM 24 CD GLU A 25 -16.126 9.414 -3.258 1.00 50.00 C ATOM 25 OE1 GLU A 25 -16.199 10.230 -4.164 1.00 50.00 O ATOM 26 OE2 GLU A 25 -17.012 8.616 -2.991 1.00 50.00 O ATOM 0 H GLU A 25 -12.314 11.461 -0.910 1.00 50.00 H new ATOM 0 HA GLU A 25 -12.226 8.843 -2.252 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -13.951 11.227 -3.093 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -13.623 9.847 -4.122 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -14.549 8.353 -2.237 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -15.063 9.817 -1.424 1.00 50.00 H new ATOM 33 N GLU A 26 -10.059 9.930 -2.952 1.00 12.50 N ATOM 34 CA GLU A 26 -8.855 10.383 -3.655 1.00 12.50 C ATOM 35 C GLU A 26 -8.101 9.169 -4.200 1.00 12.50 C ATOM 36 O GLU A 26 -7.362 8.519 -3.470 1.00 12.50 O ATOM 37 CB GLU A 26 -7.945 11.177 -2.706 1.00 12.50 C ATOM 38 CG GLU A 26 -6.721 11.699 -3.474 1.00 12.50 C ATOM 39 CD GLU A 26 -5.719 12.356 -2.518 1.00 50.00 C ATOM 40 OE1 GLU A 26 -5.927 12.282 -1.318 1.00 50.00 O ATOM 41 OE2 GLU A 26 -4.756 12.924 -3.006 1.00 50.00 O ATOM 0 H GLU A 26 -9.909 9.127 -2.341 1.00 12.50 H new ATOM 0 HA GLU A 26 -9.149 11.034 -4.479 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -8.496 12.011 -2.272 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -7.624 10.543 -1.880 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -6.240 10.876 -4.003 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -7.039 12.420 -4.227 1.00 12.50 H new ATOM 48 N VAL A 27 -8.308 8.855 -5.483 1.00 12.50 N ATOM 49 CA VAL A 27 -7.644 7.701 -6.098 1.00 12.50 C ATOM 50 C VAL A 27 -6.201 7.613 -5.625 1.00 12.50 C ATOM 51 O VAL A 27 -5.527 8.635 -5.478 1.00 12.50 O ATOM 52 CB VAL A 27 -7.701 7.805 -7.624 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.700 6.829 -8.255 1.00 16.66 C ATOM 54 CG2 VAL A 27 -9.115 7.459 -8.092 1.00 16.66 C ATOM 0 H VAL A 27 -8.922 9.376 -6.109 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.166 6.794 -5.794 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.445 8.820 -7.929 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.748 6.910 -9.341 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.693 7.072 -7.917 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.947 5.810 -7.956 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -9.166 7.530 -9.178 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.362 6.443 -7.783 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.826 8.156 -7.649 1.00 16.66 H new ATOM 64 N TYR A 28 -5.741 6.397 -5.354 1.00 12.50 N ATOM 65 CA TYR A 28 -4.387 6.209 -4.858 1.00 12.50 C ATOM 66 C TYR A 28 -3.544 5.316 -5.779 1.00 12.50 C ATOM 67 O TYR A 28 -2.917 5.808 -6.718 1.00 12.50 O ATOM 68 CB TYR A 28 -4.451 5.602 -3.454 1.00 12.50 C ATOM 69 CG TYR A 28 -5.327 6.450 -2.556 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.888 7.714 -2.138 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.570 5.965 -2.125 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.689 8.489 -1.291 1.00 12.50 C ATOM 73 CE2 TYR A 28 -7.371 6.742 -1.281 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.932 8.003 -0.862 1.00 12.50 C ATOM 75 OH TYR A 28 -7.723 8.764 -0.027 1.00 12.50 O ATOM 0 H TYR A 28 -6.279 5.538 -5.468 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.900 7.184 -4.830 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -4.846 4.587 -3.506 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.448 5.532 -3.034 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.931 8.090 -2.470 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.909 4.991 -2.445 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -5.349 9.462 -0.968 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -8.329 6.368 -0.952 1.00 12.50 H new ATOM 0 HH TYR A 28 -8.551 8.278 0.172 1.00 12.50 H new ATOM 85 N CYS A 29 -3.508 4.009 -5.482 1.00 12.50 N ATOM 86 CA CYS A 29 -2.713 3.050 -6.266 1.00 12.50 C ATOM 87 C CYS A 29 -2.863 3.283 -7.769 1.00 12.50 C ATOM 88 O CYS A 29 -3.878 3.806 -8.233 1.00 12.50 O ATOM 89 CB CYS A 29 -3.103 1.606 -5.879 1.00 12.50 C ATOM 90 SG CYS A 29 -3.807 0.684 -7.302 1.00 12.50 S ATOM 0 H CYS A 29 -4.020 3.591 -4.705 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.660 3.204 -6.029 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.225 1.080 -5.504 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.830 1.631 -5.067 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.020 0.310 -7.020 1.00 12.50 H new ATOM 95 N PHE A 30 -1.825 2.905 -8.519 1.00 12.50 N ATOM 96 CA PHE A 30 -1.809 3.084 -9.974 1.00 12.50 C ATOM 97 C PHE A 30 -2.950 2.322 -10.655 1.00 12.50 C ATOM 98 O PHE A 30 -2.979 2.191 -11.877 1.00 12.50 O ATOM 99 CB PHE A 30 -0.459 2.619 -10.537 1.00 16.66 C ATOM 100 CG PHE A 30 -0.245 1.156 -10.218 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.287 0.780 -8.977 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.580 0.175 -11.160 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.481 -0.574 -8.680 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.385 -1.178 -10.863 1.00 50.00 C ATOM 105 CZ PHE A 30 0.146 -1.553 -9.624 1.00 50.00 C ATOM 0 H PHE A 30 -0.982 2.472 -8.142 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.951 4.144 -10.182 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.433 2.773 -11.616 1.00 16.66 H new ATOM 0 HB3 PHE A 30 0.348 3.215 -10.110 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.547 1.535 -8.250 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -0.989 0.464 -12.117 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.889 -0.864 -7.723 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.644 -1.933 -11.590 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.298 -2.598 -9.395 1.00 50.00 H new ATOM 115 N CYS A 31 -3.892 1.835 -9.855 1.00 12.50 N ATOM 116 CA CYS A 31 -5.038 1.099 -10.375 1.00 12.50 C ATOM 117 C CYS A 31 -6.156 2.071 -10.749 1.00 12.50 C ATOM 118 O CYS A 31 -7.221 1.664 -11.217 1.00 12.50 O ATOM 119 CB CYS A 31 -5.523 0.108 -9.321 1.00 12.50 C ATOM 120 SG CYS A 31 -4.385 0.171 -7.885 1.00 12.50 S ATOM 0 H CYS A 31 -3.884 1.937 -8.840 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.744 0.551 -11.270 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.538 0.355 -9.010 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.553 -0.900 -9.735 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.362 1.378 -7.402 1.00 12.50 H new ATOM 125 N ARG A 32 -5.883 3.362 -10.560 1.00 12.50 N ATOM 126 CA ARG A 32 -6.839 4.421 -10.901 1.00 12.50 C ATOM 127 C ARG A 32 -8.153 4.297 -10.127 1.00 12.50 C ATOM 128 O ARG A 32 -9.213 4.675 -10.631 1.00 12.50 O ATOM 129 CB ARG A 32 -7.124 4.398 -12.403 1.00 12.50 C ATOM 130 CG ARG A 32 -5.910 4.949 -13.165 1.00 12.50 C ATOM 131 CD ARG A 32 -6.290 5.221 -14.626 1.00 50.00 C ATOM 132 NE ARG A 32 -7.256 6.316 -14.712 1.00 50.00 N ATOM 133 CZ ARG A 32 -6.915 7.570 -14.421 1.00 50.00 C ATOM 134 NH1 ARG A 32 -5.703 7.848 -14.023 1.00 50.00 N ATOM 135 NH2 ARG A 32 -7.800 8.525 -14.530 1.00 50.00 N ATOM 0 H ARG A 32 -5.004 3.703 -10.171 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.383 5.370 -10.618 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.338 3.380 -12.727 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.008 4.996 -12.625 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -5.560 5.868 -12.694 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -5.087 4.235 -13.121 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -5.397 5.471 -15.199 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -6.713 4.320 -15.071 1.00 50.00 H new ATOM 0 HE ARG A 32 -8.213 6.114 -15.002 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -5.012 7.103 -13.934 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -5.447 8.810 -13.801 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -8.748 8.309 -14.837 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -7.543 9.487 -14.308 1.00 50.00 H new ATOM 149 N ASN A 33 -8.084 3.810 -8.902 1.00 12.50 N ATOM 150 CA ASN A 33 -9.281 3.698 -8.081 1.00 12.50 C ATOM 151 C ASN A 33 -8.959 4.176 -6.677 1.00 12.50 C ATOM 152 O ASN A 33 -7.790 4.388 -6.341 1.00 12.50 O ATOM 153 CB ASN A 33 -9.825 2.265 -8.075 1.00 12.50 C ATOM 154 CG ASN A 33 -8.748 1.288 -7.643 1.00 12.50 C ATOM 155 OD1 ASN A 33 -7.918 1.629 -6.704 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -8.672 0.177 -8.165 1.00 50.00 N flip ATOM 0 H ASN A 33 -7.225 3.489 -8.456 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.066 4.325 -8.503 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.678 2.197 -7.400 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.184 2.002 -9.070 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -9.326 -0.086 -8.902 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -7.955 -0.481 -7.861 1.00 50.00 H new ATOM 163 N VAL A 34 -9.985 4.395 -5.877 1.00 12.50 N ATOM 164 CA VAL A 34 -9.776 4.913 -4.535 1.00 12.50 C ATOM 165 C VAL A 34 -9.968 3.860 -3.451 1.00 12.50 C ATOM 166 O VAL A 34 -10.070 2.678 -3.725 1.00 12.50 O ATOM 167 CB VAL A 34 -10.741 6.074 -4.314 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.002 5.593 -3.597 1.00 12.50 C ATOM 169 CG2 VAL A 34 -10.056 7.148 -3.481 1.00 12.50 C ATOM 0 H VAL A 34 -10.959 4.226 -6.126 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.740 5.242 -4.458 1.00 12.50 H new ATOM 0 HB VAL A 34 -11.027 6.485 -5.282 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -12.679 6.434 -3.448 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.496 4.832 -4.201 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.731 5.169 -2.630 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -10.744 7.979 -3.322 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -9.763 6.730 -2.518 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -9.170 7.506 -4.006 1.00 12.50 H new ATOM 179 N SER A 35 -10.005 4.328 -2.207 1.00 12.50 N ATOM 180 CA SER A 35 -10.180 3.454 -1.055 1.00 12.50 C ATOM 181 C SER A 35 -11.571 2.846 -1.032 1.00 12.50 C ATOM 182 O SER A 35 -12.503 3.435 -0.483 1.00 12.50 O ATOM 183 CB SER A 35 -9.958 4.250 0.239 1.00 12.50 C ATOM 184 OG SER A 35 -9.975 3.365 1.353 1.00 12.50 O ATOM 0 H SER A 35 -9.915 5.316 -1.971 1.00 12.50 H new ATOM 0 HA SER A 35 -9.449 2.649 -1.130 1.00 12.50 H new ATOM 0 HB2 SER A 35 -9.005 4.777 0.195 1.00 12.50 H new ATOM 0 HB3 SER A 35 -10.735 5.006 0.351 1.00 12.50 H new ATOM 0 HG SER A 35 -9.832 3.875 2.178 1.00 12.50 H new ATOM 190 N TYR A 36 -11.706 1.655 -1.609 1.00 12.50 N ATOM 191 CA TYR A 36 -12.995 0.972 -1.610 1.00 12.50 C ATOM 192 C TYR A 36 -13.344 0.578 -0.179 1.00 12.50 C ATOM 193 O TYR A 36 -14.513 0.470 0.184 1.00 12.50 O ATOM 194 CB TYR A 36 -12.963 -0.291 -2.490 1.00 12.50 C ATOM 195 CG TYR A 36 -11.682 -0.364 -3.293 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.405 0.597 -4.268 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.776 -1.405 -3.064 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.225 0.519 -5.012 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.594 -1.484 -3.810 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.321 -0.521 -4.782 1.00 12.50 C ATOM 201 OH TYR A 36 -8.156 -0.598 -5.519 1.00 12.50 O ATOM 0 H TYR A 36 -10.952 1.150 -2.075 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.745 1.650 -2.018 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.053 -1.178 -1.862 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.819 -0.290 -3.165 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.104 1.401 -4.447 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.989 -2.149 -2.311 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.012 1.263 -5.765 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.895 -2.288 -3.634 1.00 12.50 H new ATOM 0 HH TYR A 36 -7.736 0.286 -5.560 1.00 12.50 H new ATOM 211 N GLY A 37 -12.303 0.383 0.623 1.00 16.66 N ATOM 212 CA GLY A 37 -12.473 0.011 2.023 1.00 16.66 C ATOM 213 C GLY A 37 -11.117 -0.210 2.685 1.00 16.66 C ATOM 214 O GLY A 37 -10.557 0.704 3.294 1.00 16.66 O ATOM 0 H GLY A 37 -11.331 0.476 0.327 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -13.018 0.794 2.550 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -13.071 -0.897 2.094 1.00 16.66 H new ATOM 218 N PRO A 38 -10.582 -1.402 2.568 1.00 12.50 N ATOM 219 CA PRO A 38 -9.257 -1.760 3.159 1.00 12.50 C ATOM 220 C PRO A 38 -8.099 -1.140 2.377 1.00 12.50 C ATOM 221 O PRO A 38 -7.860 -1.490 1.219 1.00 12.50 O ATOM 222 CB PRO A 38 -9.224 -3.287 3.070 1.00 50.00 C ATOM 223 CG PRO A 38 -10.142 -3.646 1.948 1.00 50.00 C ATOM 224 CD PRO A 38 -11.191 -2.538 1.857 1.00 50.00 C ATOM 0 HA PRO A 38 -9.144 -1.388 4.177 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.213 -3.646 2.879 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.552 -3.741 4.005 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.591 -3.733 1.012 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.615 -4.611 2.130 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.414 -2.285 0.820 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.130 -2.840 2.320 1.00 50.00 H new ATOM 232 N MET A 39 -7.394 -0.207 3.014 1.00 12.50 N ATOM 233 CA MET A 39 -6.274 0.473 2.370 1.00 12.50 C ATOM 234 C MET A 39 -5.022 0.435 3.243 1.00 12.50 C ATOM 235 O MET A 39 -5.062 -0.005 4.392 1.00 12.50 O ATOM 236 CB MET A 39 -6.652 1.930 2.104 1.00 12.50 C ATOM 237 CG MET A 39 -7.316 2.055 0.733 1.00 12.50 C ATOM 238 SD MET A 39 -6.971 3.697 0.056 1.00 12.50 S ATOM 239 CE MET A 39 -5.357 3.304 -0.655 1.00 12.50 C ATOM 0 H MET A 39 -7.578 0.094 3.971 1.00 12.50 H new ATOM 0 HA MET A 39 -6.057 -0.043 1.435 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.330 2.286 2.880 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.762 2.559 2.145 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.939 1.284 0.061 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.392 1.903 0.821 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.954 4.186 -1.152 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.677 2.991 0.137 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.465 2.497 -1.380 1.00 12.50 H new ATOM 249 N VAL A 40 -3.915 0.912 2.677 1.00 12.50 N ATOM 250 CA VAL A 40 -2.642 0.945 3.392 1.00 12.50 C ATOM 251 C VAL A 40 -1.684 1.932 2.725 1.00 12.50 C ATOM 252 O VAL A 40 -1.733 2.128 1.511 1.00 12.50 O ATOM 253 CB VAL A 40 -2.011 -0.451 3.398 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.659 -0.857 1.961 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.742 -0.443 4.258 1.00 12.50 C ATOM 0 H VAL A 40 -3.874 1.280 1.727 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.828 1.265 4.417 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.720 -1.167 3.815 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.210 -1.850 1.963 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.564 -0.870 1.354 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.952 -0.140 1.543 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.297 -1.438 4.259 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.029 0.273 3.848 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.996 -0.158 5.279 1.00 12.50 H new ATOM 265 N ALA A 41 -0.816 2.546 3.526 1.00 12.50 N ATOM 266 CA ALA A 41 0.155 3.507 3.002 1.00 12.50 C ATOM 267 C ALA A 41 1.512 2.838 2.776 1.00 12.50 C ATOM 268 O ALA A 41 1.907 1.958 3.541 1.00 12.50 O ATOM 269 CB ALA A 41 0.310 4.671 3.985 1.00 50.00 C ATOM 0 H ALA A 41 -0.764 2.398 4.534 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.209 3.882 2.046 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.034 5.385 3.592 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.652 5.166 4.118 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.659 4.292 4.946 1.00 50.00 H new ATOM 275 N CYS A 42 2.219 3.258 1.721 1.00 12.50 N ATOM 276 CA CYS A 42 3.531 2.687 1.408 1.00 12.50 C ATOM 277 C CYS A 42 4.453 2.743 2.629 1.00 12.50 C ATOM 278 O CYS A 42 4.819 3.824 3.092 1.00 12.50 O ATOM 279 CB CYS A 42 4.184 3.444 0.236 1.00 12.50 C ATOM 280 SG CYS A 42 5.227 2.257 -0.771 1.00 12.50 S ATOM 0 H CYS A 42 1.908 3.984 1.076 1.00 12.50 H new ATOM 0 HA CYS A 42 3.383 1.645 1.124 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.416 3.894 -0.393 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.803 4.258 0.614 1.00 12.50 H new ATOM 0 HG CYS A 42 4.976 2.424 -2.036 1.00 12.50 H new ATOM 285 N ASP A 43 4.823 1.569 3.143 1.00 12.50 N ATOM 286 CA ASP A 43 5.700 1.488 4.308 1.00 12.50 C ATOM 287 C ASP A 43 7.157 1.383 3.868 1.00 12.50 C ATOM 288 O ASP A 43 7.922 0.572 4.390 1.00 12.50 O ATOM 289 CB ASP A 43 5.326 0.271 5.157 1.00 12.50 C ATOM 290 CG ASP A 43 6.201 0.208 6.408 1.00 12.50 C ATOM 291 OD1 ASP A 43 6.494 1.260 6.959 1.00 12.50 O ATOM 292 OD2 ASP A 43 6.569 -0.887 6.797 1.00 12.50 O ATOM 0 H ASP A 43 4.529 0.666 2.771 1.00 12.50 H new ATOM 0 HA ASP A 43 5.577 2.393 4.903 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.275 0.327 5.442 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.449 -0.641 4.572 1.00 12.50 H new ATOM 297 N ASN A 44 7.524 2.207 2.898 1.00 12.50 N ATOM 298 CA ASN A 44 8.886 2.209 2.371 1.00 12.50 C ATOM 299 C ASN A 44 9.474 3.618 2.410 1.00 12.50 C ATOM 300 O ASN A 44 8.852 4.570 1.936 1.00 12.50 O ATOM 301 CB ASN A 44 8.864 1.684 0.929 1.00 12.50 C ATOM 302 CG ASN A 44 10.080 2.167 0.137 1.00 12.50 C ATOM 303 OD1 ASN A 44 11.149 2.400 0.701 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.979 2.322 -1.153 1.00 12.50 N ATOM 0 H ASN A 44 6.900 2.884 2.458 1.00 12.50 H new ATOM 0 HA ASN A 44 9.512 1.564 2.987 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.844 0.594 0.938 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.951 2.016 0.434 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.785 2.636 -1.694 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.094 2.129 -1.622 1.00 12.50 H new ATOM 311 N PRO A 45 10.664 3.760 2.950 1.00 12.50 N ATOM 312 CA PRO A 45 11.368 5.075 3.032 1.00 12.50 C ATOM 313 C PRO A 45 11.197 5.883 1.746 1.00 12.50 C ATOM 314 O PRO A 45 11.172 7.114 1.771 1.00 12.50 O ATOM 315 CB PRO A 45 12.825 4.678 3.254 1.00 25.00 C ATOM 316 CG PRO A 45 12.766 3.375 3.981 1.00 25.00 C ATOM 317 CD PRO A 45 11.474 2.681 3.544 1.00 25.00 C ATOM 0 HA PRO A 45 10.978 5.718 3.821 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.355 4.577 2.307 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.355 5.431 3.837 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.634 2.760 3.743 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.774 3.534 5.059 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.673 1.889 2.822 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.964 2.220 4.390 1.00 25.00 H new ATOM 325 N ALA A 46 11.045 5.169 0.632 1.00 12.50 N ATOM 326 CA ALA A 46 10.835 5.804 -0.663 1.00 12.50 C ATOM 327 C ALA A 46 9.348 5.738 -1.007 1.00 12.50 C ATOM 328 O ALA A 46 8.586 6.623 -0.620 1.00 12.50 O ATOM 329 CB ALA A 46 11.666 5.104 -1.744 1.00 50.00 C ATOM 0 H ALA A 46 11.064 4.150 0.603 1.00 12.50 H new ATOM 0 HA ALA A 46 11.154 6.845 -0.616 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.497 5.591 -2.705 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.723 5.165 -1.487 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.369 4.057 -1.810 1.00 50.00 H new ATOM 335 N CYS A 47 8.937 4.675 -1.707 1.00 12.50 N ATOM 336 CA CYS A 47 7.530 4.493 -2.071 1.00 12.50 C ATOM 337 C CYS A 47 6.968 5.779 -2.701 1.00 12.50 C ATOM 338 O CYS A 47 6.511 6.677 -1.993 1.00 12.50 O ATOM 339 CB CYS A 47 6.723 4.139 -0.812 1.00 12.50 C ATOM 340 SG CYS A 47 6.086 2.404 -0.877 1.00 12.50 S ATOM 0 H CYS A 47 9.556 3.932 -2.031 1.00 12.50 H new ATOM 0 HA CYS A 47 7.452 3.686 -2.799 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.351 4.264 0.070 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.887 4.831 -0.709 1.00 12.50 H new ATOM 0 HG CYS A 47 4.806 2.420 -1.102 1.00 12.50 H new ATOM 345 N PRO A 48 7.009 5.884 -4.010 1.00 12.50 N ATOM 346 CA PRO A 48 6.512 7.086 -4.755 1.00 12.50 C ATOM 347 C PRO A 48 5.212 7.675 -4.192 1.00 12.50 C ATOM 348 O PRO A 48 5.008 8.890 -4.243 1.00 12.50 O ATOM 349 CB PRO A 48 6.310 6.555 -6.172 1.00 25.00 C ATOM 350 CG PRO A 48 7.329 5.473 -6.324 1.00 25.00 C ATOM 351 CD PRO A 48 7.538 4.864 -4.932 1.00 25.00 C ATOM 0 HA PRO A 48 7.215 7.916 -4.685 1.00 12.50 H new ATOM 0 HB2 PRO A 48 5.300 6.169 -6.309 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.454 7.341 -6.913 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.987 4.716 -7.030 1.00 25.00 H new ATOM 0 HG3 PRO A 48 8.264 5.874 -6.715 1.00 25.00 H new ATOM 0 HD2 PRO A 48 7.007 3.918 -4.827 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.592 4.661 -4.740 1.00 25.00 H new ATOM 359 N PHE A 49 4.343 6.821 -3.653 1.00 12.50 N ATOM 360 CA PHE A 49 3.079 7.286 -3.081 1.00 12.50 C ATOM 361 C PHE A 49 2.932 6.748 -1.657 1.00 12.50 C ATOM 362 O PHE A 49 3.818 6.047 -1.168 1.00 12.50 O ATOM 363 CB PHE A 49 1.905 6.835 -3.962 1.00 50.00 C ATOM 364 CG PHE A 49 1.762 7.781 -5.135 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.985 8.940 -5.013 1.00 50.00 C ATOM 366 CD2 PHE A 49 2.409 7.496 -6.344 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.855 9.812 -6.102 1.00 50.00 C ATOM 368 CE2 PHE A 49 2.279 8.369 -7.432 1.00 50.00 C ATOM 369 CZ PHE A 49 1.501 9.527 -7.311 1.00 50.00 C ATOM 0 H PHE A 49 4.488 5.813 -3.600 1.00 12.50 H new ATOM 0 HA PHE A 49 3.075 8.375 -3.043 1.00 12.50 H new ATOM 0 HB2 PHE A 49 2.074 5.819 -4.319 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.984 6.819 -3.379 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.487 9.161 -4.081 1.00 50.00 H new ATOM 0 HD2 PHE A 49 3.009 6.603 -6.438 1.00 50.00 H new ATOM 0 HE1 PHE A 49 0.255 10.705 -6.009 1.00 50.00 H new ATOM 0 HE2 PHE A 49 2.779 8.149 -8.364 1.00 50.00 H new ATOM 0 HZ PHE A 49 1.399 10.200 -8.150 1.00 50.00 H new ATOM 379 N GLU A 50 1.829 7.086 -0.985 1.00 12.50 N ATOM 380 CA GLU A 50 1.623 6.626 0.393 1.00 12.50 C ATOM 381 C GLU A 50 0.178 6.193 0.629 1.00 12.50 C ATOM 382 O GLU A 50 -0.346 6.319 1.735 1.00 12.50 O ATOM 383 CB GLU A 50 2.005 7.734 1.381 1.00 12.50 C ATOM 384 CG GLU A 50 3.530 7.788 1.523 1.00 12.50 C ATOM 385 CD GLU A 50 3.933 8.641 2.729 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.083 9.341 3.257 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.092 8.582 3.106 1.00 12.50 O ATOM 0 H GLU A 50 1.078 7.664 -1.361 1.00 12.50 H new ATOM 0 HA GLU A 50 2.264 5.759 0.554 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.627 8.695 1.031 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.545 7.545 2.351 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.925 6.779 1.637 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.970 8.202 0.616 1.00 12.50 H new ATOM 394 N TRP A 51 -0.451 5.666 -0.413 1.00 12.50 N ATOM 395 CA TRP A 51 -1.828 5.191 -0.323 1.00 12.50 C ATOM 396 C TRP A 51 -2.064 4.128 -1.393 1.00 12.50 C ATOM 397 O TRP A 51 -1.879 4.383 -2.583 1.00 12.50 O ATOM 398 CB TRP A 51 -2.809 6.352 -0.515 1.00 12.50 C ATOM 399 CG TRP A 51 -2.847 7.213 0.711 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.299 8.448 0.808 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.460 6.938 2.007 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.531 8.944 2.078 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.242 8.052 2.854 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.171 5.841 2.526 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.716 8.077 4.166 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.650 5.864 3.847 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.421 6.979 4.665 1.00 12.50 C ATOM 0 H TRP A 51 -0.029 5.556 -1.335 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.993 4.761 0.665 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.511 6.949 -1.377 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.805 5.963 -0.725 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.767 8.962 0.021 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.215 9.858 2.402 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.350 4.975 1.905 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.539 8.939 4.792 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -5.198 5.018 4.234 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.789 6.989 5.680 1.00 12.50 H new ATOM 418 N PHE A 52 -2.437 2.928 -0.963 1.00 12.50 N ATOM 419 CA PHE A 52 -2.661 1.827 -1.896 1.00 12.50 C ATOM 420 C PHE A 52 -3.738 0.896 -1.360 1.00 12.50 C ATOM 421 O PHE A 52 -3.782 0.600 -0.165 1.00 12.50 O ATOM 422 CB PHE A 52 -1.356 1.049 -2.119 1.00 12.50 C ATOM 423 CG PHE A 52 -0.237 2.022 -2.425 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.248 2.861 -1.415 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.307 2.095 -3.714 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.269 3.769 -1.690 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.337 3.004 -3.986 1.00 12.50 C ATOM 428 CZ PHE A 52 1.816 3.841 -2.971 1.00 12.50 C ATOM 0 H PHE A 52 -2.590 2.692 0.018 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.994 2.238 -2.849 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.112 0.464 -1.232 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.476 0.345 -2.942 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.170 2.805 -0.421 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.067 1.451 -4.496 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.637 4.418 -0.910 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.761 3.059 -4.978 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.610 4.543 -3.180 1.00 12.50 H new ATOM 438 N HIS A 53 -4.621 0.455 -2.250 1.00 12.50 N ATOM 439 CA HIS A 53 -5.716 -0.429 -1.858 1.00 12.50 C ATOM 440 C HIS A 53 -5.303 -1.880 -1.993 1.00 12.50 C ATOM 441 O HIS A 53 -4.333 -2.204 -2.683 1.00 12.50 O ATOM 442 CB HIS A 53 -6.947 -0.174 -2.729 1.00 12.50 C ATOM 443 CG HIS A 53 -6.840 1.172 -3.387 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.121 1.360 -4.544 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.345 2.403 -3.058 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.213 2.659 -4.880 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.950 3.341 -4.007 1.00 12.50 N ATOM 0 H HIS A 53 -4.602 0.693 -3.242 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.960 -0.220 -0.816 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.034 -0.953 -3.487 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.850 -0.220 -2.120 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.957 2.613 -2.193 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.746 3.095 -5.751 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.176 4.335 -4.029 1.00 12.50 H new ATOM 456 N TYR A 54 -6.039 -2.750 -1.319 1.00 12.50 N ATOM 457 CA TYR A 54 -5.739 -4.174 -1.352 1.00 12.50 C ATOM 458 C TYR A 54 -6.173 -4.767 -2.682 1.00 12.50 C ATOM 459 O TYR A 54 -5.581 -5.731 -3.162 1.00 12.50 O ATOM 460 CB TYR A 54 -6.425 -4.875 -0.181 1.00 12.50 C ATOM 461 CG TYR A 54 -5.936 -4.271 1.123 1.00 12.50 C ATOM 462 CD1 TYR A 54 -5.027 -3.196 1.123 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.397 -4.782 2.340 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.594 -2.643 2.325 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.958 -4.219 3.547 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.058 -3.151 3.536 1.00 50.00 C ATOM 467 OH TYR A 54 -4.624 -2.602 4.725 1.00 50.00 O ATOM 0 H TYR A 54 -6.844 -2.498 -0.745 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.664 -4.322 -1.254 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.507 -4.768 -0.261 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.208 -5.943 -0.204 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.664 -2.799 0.187 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.091 -5.610 2.351 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.897 -1.818 2.318 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.317 -4.612 4.487 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.903 -1.664 4.773 1.00 50.00 H new ATOM 477 N GLY A 55 -7.180 -4.143 -3.294 1.00 12.50 N ATOM 478 CA GLY A 55 -7.652 -4.582 -4.600 1.00 12.50 C ATOM 479 C GLY A 55 -6.597 -4.242 -5.642 1.00 12.50 C ATOM 480 O GLY A 55 -6.393 -4.975 -6.613 1.00 12.50 O ATOM 0 H GLY A 55 -7.678 -3.341 -2.908 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.842 -5.655 -4.591 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.595 -4.093 -4.844 1.00 12.50 H new ATOM 484 N CYS A 56 -5.913 -3.127 -5.395 1.00 12.50 N ATOM 485 CA CYS A 56 -4.842 -2.662 -6.266 1.00 12.50 C ATOM 486 C CYS A 56 -3.663 -3.615 -6.165 1.00 12.50 C ATOM 487 O CYS A 56 -3.085 -4.027 -7.170 1.00 12.50 O ATOM 488 CB CYS A 56 -4.382 -1.271 -5.806 1.00 12.50 C ATOM 489 SG CYS A 56 -4.305 -0.109 -7.220 1.00 12.50 S ATOM 0 H CYS A 56 -6.086 -2.525 -4.590 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.205 -2.619 -7.293 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.069 -0.887 -5.051 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.401 -1.345 -5.336 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.068 0.221 -7.443 1.00 12.50 H new ATOM 494 N VAL A 57 -3.304 -3.939 -4.926 1.00 12.50 N ATOM 495 CA VAL A 57 -2.180 -4.822 -4.661 1.00 12.50 C ATOM 496 C VAL A 57 -2.638 -6.221 -4.268 1.00 12.50 C ATOM 497 O VAL A 57 -3.603 -6.755 -4.813 1.00 12.50 O ATOM 498 CB VAL A 57 -1.349 -4.242 -3.520 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.999 -2.786 -3.825 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.161 -4.318 -2.223 1.00 12.50 C ATOM 0 H VAL A 57 -3.779 -3.600 -4.089 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.592 -4.899 -5.576 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.427 -4.813 -3.410 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.406 -2.376 -3.008 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.426 -2.736 -4.751 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.916 -2.207 -3.934 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.575 -3.906 -1.402 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.081 -3.745 -2.336 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.406 -5.358 -2.007 1.00 12.50 H new ATOM 510 N GLY A 58 -1.925 -6.798 -3.306 1.00 12.50 N ATOM 511 CA GLY A 58 -2.228 -8.132 -2.814 1.00 12.50 C ATOM 512 C GLY A 58 -1.927 -8.264 -1.321 1.00 12.50 C ATOM 513 O GLY A 58 -0.769 -8.376 -0.925 1.00 12.50 O ATOM 0 H GLY A 58 -1.127 -6.356 -2.850 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.279 -8.357 -2.995 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.645 -8.866 -3.370 1.00 12.50 H new ATOM 517 N LEU A 59 -2.981 -8.273 -0.501 1.00 12.50 N ATOM 518 CA LEU A 59 -2.827 -8.423 0.949 1.00 12.50 C ATOM 519 C LEU A 59 -4.173 -8.346 1.665 1.00 12.50 C ATOM 520 O LEU A 59 -5.212 -8.108 1.046 1.00 12.50 O ATOM 521 CB LEU A 59 -1.867 -7.380 1.558 1.00 12.50 C ATOM 522 CG LEU A 59 -1.948 -6.000 0.870 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.323 -5.738 0.257 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.686 -4.912 1.912 1.00 12.50 C ATOM 0 H LEU A 59 -3.947 -8.179 -0.814 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.392 -9.411 1.099 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.093 -7.264 2.618 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.845 -7.753 1.489 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.205 -5.988 0.072 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.330 -4.755 -0.215 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.539 -6.501 -0.491 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.082 -5.770 1.039 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.741 -3.932 1.437 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.436 -4.975 2.701 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.694 -5.052 2.342 1.00 12.50 H new ATOM 536 N LYS A 60 -4.132 -8.559 2.977 1.00 12.50 N ATOM 537 CA LYS A 60 -5.337 -8.523 3.803 1.00 12.50 C ATOM 538 C LYS A 60 -5.043 -7.836 5.134 1.00 12.50 C ATOM 539 O LYS A 60 -4.238 -8.325 5.930 1.00 12.50 O ATOM 540 CB LYS A 60 -5.830 -9.947 4.068 1.00 50.00 C ATOM 541 CG LYS A 60 -6.123 -10.654 2.738 1.00 50.00 C ATOM 542 CD LYS A 60 -6.481 -12.120 3.004 1.00 50.00 C ATOM 543 CE LYS A 60 -6.656 -12.854 1.673 1.00 50.00 C ATOM 544 NZ LYS A 60 -6.622 -14.327 1.906 1.00 50.00 N ATOM 0 H LYS A 60 -3.275 -8.759 3.493 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.107 -7.963 3.271 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.078 -10.503 4.628 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.730 -9.921 4.682 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -6.945 -10.156 2.223 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.254 -10.594 2.083 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -5.697 -12.596 3.593 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.399 -12.181 3.588 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -7.602 -12.570 1.211 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -5.865 -12.567 0.981 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -6.741 -14.825 1.001 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -5.709 -14.591 2.329 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -7.392 -14.594 2.552 1.00 50.00 H new ATOM 558 N GLN A 61 -5.700 -6.701 5.367 1.00 12.50 N ATOM 559 CA GLN A 61 -5.511 -5.939 6.602 1.00 12.50 C ATOM 560 C GLN A 61 -4.049 -5.525 6.768 1.00 12.50 C ATOM 561 O GLN A 61 -3.603 -5.204 7.870 1.00 12.50 O ATOM 562 CB GLN A 61 -5.948 -6.774 7.813 1.00 25.00 C ATOM 563 CG GLN A 61 -7.445 -7.087 7.712 1.00 25.00 C ATOM 564 CD GLN A 61 -7.909 -7.847 8.954 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.044 -8.166 9.880 1.00 50.00 O flip ATOM 566 NE2 GLN A 61 -9.093 -8.155 9.084 1.00 50.00 N flip ATOM 0 H GLN A 61 -6.369 -6.288 4.717 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.125 -5.040 6.541 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.375 -7.700 7.854 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.742 -6.231 8.735 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -8.012 -6.161 7.610 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.641 -7.681 6.819 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -9.767 -7.905 8.361 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.400 -8.660 9.915 1.00 50.00 H new ATOM 575 N ALA A 62 -3.310 -5.540 5.659 1.00 12.50 N ATOM 576 CA ALA A 62 -1.896 -5.174 5.675 1.00 12.50 C ATOM 577 C ALA A 62 -1.111 -6.113 6.595 1.00 12.50 C ATOM 578 O ALA A 62 -0.725 -5.736 7.703 1.00 12.50 O ATOM 579 CB ALA A 62 -1.724 -3.719 6.138 1.00 50.00 C ATOM 0 H ALA A 62 -3.667 -5.801 4.740 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.506 -5.268 4.662 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.665 -3.462 6.144 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.254 -3.055 5.456 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.131 -3.606 7.143 1.00 50.00 H new ATOM 585 N PRO A 63 -0.876 -7.327 6.155 1.00 16.66 N ATOM 586 CA PRO A 63 -0.123 -8.348 6.949 1.00 16.66 C ATOM 587 C PRO A 63 1.253 -7.843 7.376 1.00 16.66 C ATOM 588 O PRO A 63 1.780 -6.894 6.791 1.00 16.66 O ATOM 589 CB PRO A 63 0.008 -9.540 5.993 1.00 16.66 C ATOM 590 CG PRO A 63 -1.078 -9.367 4.986 1.00 16.66 C ATOM 591 CD PRO A 63 -1.302 -7.862 4.852 1.00 16.66 C ATOM 0 HA PRO A 63 -0.637 -8.598 7.877 1.00 16.66 H new ATOM 0 HB2 PRO A 63 0.987 -9.553 5.515 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -0.099 -10.484 6.527 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.794 -9.805 4.029 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.990 -9.869 5.308 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.715 -7.441 4.035 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -2.347 -7.630 4.646 1.00 16.66 H new ATOM 599 N LYS A 64 1.826 -8.481 8.395 1.00 25.00 N ATOM 600 CA LYS A 64 3.145 -8.089 8.893 1.00 25.00 C ATOM 601 C LYS A 64 3.116 -6.640 9.373 1.00 25.00 C ATOM 602 O LYS A 64 3.926 -5.817 8.945 1.00 25.00 O ATOM 603 CB LYS A 64 4.190 -8.252 7.778 1.00 25.00 C ATOM 604 CG LYS A 64 5.601 -8.215 8.374 1.00 25.00 C ATOM 605 CD LYS A 64 6.631 -8.143 7.241 1.00 25.00 C ATOM 606 CE LYS A 64 8.043 -8.044 7.827 1.00 25.00 C ATOM 607 NZ LYS A 64 8.984 -7.569 6.772 1.00 25.00 N ATOM 0 H LYS A 64 1.402 -9.266 8.889 1.00 25.00 H new ATOM 0 HA LYS A 64 3.413 -8.731 9.732 1.00 25.00 H new ATOM 0 HB2 LYS A 64 4.032 -9.195 7.255 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.076 -7.456 7.042 1.00 25.00 H new ATOM 0 HG2 LYS A 64 5.707 -7.353 9.032 1.00 25.00 H new ATOM 0 HG3 LYS A 64 5.774 -9.103 8.982 1.00 25.00 H new ATOM 0 HD2 LYS A 64 6.551 -9.027 6.608 1.00 25.00 H new ATOM 0 HD3 LYS A 64 6.429 -7.279 6.608 1.00 25.00 H new ATOM 0 HE2 LYS A 64 8.050 -7.357 8.673 1.00 25.00 H new ATOM 0 HE3 LYS A 64 8.362 -9.016 8.203 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 9.943 -7.501 7.168 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 8.984 -8.241 5.978 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 8.682 -6.633 6.433 1.00 25.00 H new ATOM 621 N GLY A 65 2.167 -6.334 10.256 1.00 25.00 N ATOM 622 CA GLY A 65 2.029 -4.978 10.778 1.00 25.00 C ATOM 623 C GLY A 65 1.760 -4.006 9.638 1.00 25.00 C ATOM 624 O GLY A 65 0.608 -3.723 9.308 1.00 25.00 O ATOM 0 H GLY A 65 1.488 -7.001 10.622 1.00 25.00 H new ATOM 0 HA2 GLY A 65 1.214 -4.939 11.500 1.00 25.00 H new ATOM 0 HA3 GLY A 65 2.937 -4.689 11.307 1.00 25.00 H new ATOM 628 N LYS A 66 2.833 -3.515 9.029 1.00 12.50 N ATOM 629 CA LYS A 66 2.710 -2.590 7.910 1.00 12.50 C ATOM 630 C LYS A 66 2.857 -3.343 6.589 1.00 12.50 C ATOM 631 O LYS A 66 3.376 -4.461 6.556 1.00 12.50 O ATOM 632 CB LYS A 66 3.789 -1.506 8.005 1.00 12.50 C ATOM 633 CG LYS A 66 3.543 -0.629 9.239 1.00 12.50 C ATOM 634 CD LYS A 66 4.498 0.570 9.211 1.00 12.50 C ATOM 635 CE LYS A 66 4.287 1.436 10.457 1.00 12.50 C ATOM 636 NZ LYS A 66 2.895 1.965 10.464 1.00 12.50 N ATOM 0 H LYS A 66 3.793 -3.741 9.290 1.00 12.50 H new ATOM 0 HA LYS A 66 1.726 -2.122 7.949 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.775 -1.967 8.067 1.00 12.50 H new ATOM 0 HB3 LYS A 66 3.780 -0.892 7.104 1.00 12.50 H new ATOM 0 HG2 LYS A 66 2.509 -0.284 9.253 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.698 -1.210 10.148 1.00 12.50 H new ATOM 0 HD2 LYS A 66 5.530 0.222 9.170 1.00 12.50 H new ATOM 0 HD3 LYS A 66 4.325 1.162 8.313 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.468 0.848 11.357 1.00 12.50 H new ATOM 0 HE3 LYS A 66 5.001 2.260 10.465 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.838 2.785 11.101 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.629 2.256 9.501 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 2.244 1.224 10.794 1.00 12.50 H new ATOM 650 N TRP A 67 2.402 -2.722 5.506 1.00 99.99 N ATOM 651 CA TRP A 67 2.490 -3.335 4.184 1.00 99.99 C ATOM 652 C TRP A 67 3.238 -2.411 3.230 1.00 99.99 C ATOM 653 O TRP A 67 3.299 -1.201 3.447 1.00 99.99 O ATOM 654 CB TRP A 67 1.080 -3.629 3.657 1.00 99.99 C ATOM 655 CG TRP A 67 1.074 -3.712 2.160 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.871 -2.665 1.328 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.260 -4.880 1.306 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.905 -3.115 0.024 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.151 -4.470 -0.044 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.507 -6.239 1.568 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.286 -5.374 -1.095 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.643 -7.152 0.510 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.533 -6.721 -0.819 1.00 99.99 C ATOM 0 H TRP A 67 1.970 -1.798 5.516 1.00 99.99 H new ATOM 0 HA TRP A 67 3.040 -4.273 4.256 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.718 -4.567 4.079 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.395 -2.847 3.984 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.709 -1.642 1.635 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.765 -2.518 -0.791 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.593 -6.582 2.588 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.200 -5.036 -2.117 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.834 -8.194 0.722 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.639 -7.429 -1.628 1.00 99.99 H new ATOM 674 N TYR A 68 3.798 -2.990 2.172 1.00 99.99 N ATOM 675 CA TYR A 68 4.533 -2.207 1.193 1.00 99.99 C ATOM 676 C TYR A 68 3.614 -1.806 0.061 1.00 99.99 C ATOM 677 O TYR A 68 3.119 -2.651 -0.679 1.00 99.99 O ATOM 678 CB TYR A 68 5.717 -2.999 0.657 1.00 99.99 C ATOM 679 CG TYR A 68 6.851 -2.879 1.643 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.548 -1.670 1.765 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.198 -3.971 2.442 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.593 -1.557 2.688 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.243 -3.859 3.365 1.00 99.99 C ATOM 684 CZ TYR A 68 8.942 -2.651 3.488 1.00 99.99 C ATOM 685 OH TYR A 68 9.970 -2.540 4.400 1.00 99.99 O ATOM 0 H TYR A 68 3.756 -3.990 1.974 1.00 99.99 H new ATOM 0 HA TYR A 68 4.913 -1.307 1.677 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.443 -4.045 0.519 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.019 -2.617 -0.318 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.279 -0.826 1.147 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.659 -4.902 2.347 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.131 -0.625 2.783 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.511 -4.703 3.983 1.00 99.99 H new ATOM 0 HH TYR A 68 10.080 -3.391 4.874 1.00 99.99 H new ATOM 695 N CYS A 69 3.390 -0.506 -0.028 1.00 99.99 N ATOM 696 CA CYS A 69 2.514 0.090 -1.029 1.00 99.99 C ATOM 697 C CYS A 69 2.275 -0.798 -2.250 1.00 99.99 C ATOM 698 O CYS A 69 1.154 -0.873 -2.748 1.00 99.99 O ATOM 699 CB CYS A 69 3.083 1.433 -1.471 1.00 99.99 C ATOM 700 SG CYS A 69 4.844 1.629 -0.958 1.00 99.99 S ATOM 0 H CYS A 69 3.816 0.176 0.600 1.00 99.99 H new ATOM 0 HA CYS A 69 1.543 0.219 -0.552 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.008 1.521 -2.555 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.487 2.239 -1.043 1.00 99.99 H new ATOM 0 HG CYS A 69 5.352 2.675 -1.540 1.00 99.99 H new ATOM 705 N SER A 70 3.318 -1.456 -2.732 1.00 99.99 N ATOM 706 CA SER A 70 3.187 -2.324 -3.900 1.00 99.99 C ATOM 707 C SER A 70 4.375 -3.268 -3.995 1.00 99.99 C ATOM 708 O SER A 70 5.345 -3.132 -3.244 1.00 99.99 O ATOM 709 CB SER A 70 3.115 -1.477 -5.172 1.00 99.99 C ATOM 710 OG SER A 70 1.838 -0.859 -5.256 1.00 99.99 O ATOM 0 H SER A 70 4.258 -1.409 -2.339 1.00 99.99 H new ATOM 0 HA SER A 70 2.273 -2.908 -3.795 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.898 -0.719 -5.162 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.287 -2.102 -6.048 1.00 99.99 H new ATOM 0 HG SER A 70 1.294 -1.125 -4.485 1.00 99.99 H new ATOM 716 N LYS A 71 4.304 -4.215 -4.929 1.00 99.99 N ATOM 717 CA LYS A 71 5.395 -5.161 -5.120 1.00 99.99 C ATOM 718 C LYS A 71 6.704 -4.393 -5.258 1.00 99.99 C ATOM 719 O LYS A 71 7.778 -4.901 -4.932 1.00 99.99 O ATOM 720 CB LYS A 71 5.152 -6.006 -6.375 1.00 99.99 C ATOM 721 CG LYS A 71 3.915 -6.892 -6.171 1.00 99.99 C ATOM 722 CD LYS A 71 3.846 -7.949 -7.279 1.00 99.99 C ATOM 723 CE LYS A 71 3.417 -7.294 -8.597 1.00 99.99 C ATOM 724 NZ LYS A 71 2.030 -7.721 -8.937 1.00 99.99 N ATOM 0 H LYS A 71 3.511 -4.345 -5.557 1.00 99.99 H new ATOM 0 HA LYS A 71 5.449 -5.827 -4.259 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.008 -5.358 -7.239 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.025 -6.625 -6.583 1.00 99.99 H new ATOM 0 HG2 LYS A 71 3.960 -7.377 -5.196 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.013 -6.281 -6.182 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.818 -8.427 -7.399 1.00 99.99 H new ATOM 0 HD3 LYS A 71 3.139 -8.731 -7.004 1.00 99.99 H new ATOM 0 HE2 LYS A 71 3.463 -6.209 -8.508 1.00 99.99 H new ATOM 0 HE3 LYS A 71 4.102 -7.577 -9.396 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 1.739 -7.276 -9.831 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 2.000 -8.756 -9.039 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 1.381 -7.429 -8.178 1.00 99.99 H new ATOM 738 N ASP A 72 6.590 -3.150 -5.722 1.00 99.99 N ATOM 739 CA ASP A 72 7.751 -2.286 -5.881 1.00 99.99 C ATOM 740 C ASP A 72 8.082 -1.622 -4.551 1.00 99.99 C ATOM 741 O ASP A 72 9.181 -1.782 -4.033 1.00 99.99 O ATOM 742 CB ASP A 72 7.470 -1.209 -6.935 1.00 99.99 C ATOM 743 CG ASP A 72 7.201 -1.848 -8.298 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.709 -2.933 -8.537 1.00 99.99 O ATOM 745 OD2 ASP A 72 6.494 -1.240 -9.085 1.00 99.99 O ATOM 0 H ASP A 72 5.705 -2.722 -5.993 1.00 99.99 H new ATOM 0 HA ASP A 72 8.597 -2.890 -6.208 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.611 -0.611 -6.632 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.321 -0.531 -7.006 1.00 99.99 H new ATOM 750 N CYS A 73 7.112 -0.894 -4.001 1.00 12.50 N ATOM 751 CA CYS A 73 7.283 -0.213 -2.712 1.00 12.50 C ATOM 752 C CYS A 73 8.190 -1.042 -1.788 1.00 12.50 C ATOM 753 O CYS A 73 9.096 -0.504 -1.148 1.00 12.50 O ATOM 754 CB CYS A 73 5.897 -0.025 -2.088 1.00 12.50 C ATOM 755 SG CYS A 73 5.680 1.659 -1.318 1.00 12.50 S ATOM 0 H CYS A 73 6.195 -0.758 -4.427 1.00 12.50 H new ATOM 0 HA CYS A 73 7.759 0.757 -2.856 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.135 -0.171 -2.854 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.737 -0.791 -1.329 1.00 12.50 H new ATOM 0 HG CYS A 73 4.748 1.606 -0.413 1.00 12.50 H new ATOM 760 N LYS A 74 7.962 -2.362 -1.753 1.00 12.50 N ATOM 761 CA LYS A 74 8.786 -3.260 -0.937 1.00 12.50 C ATOM 762 C LYS A 74 10.182 -3.367 -1.543 1.00 12.50 C ATOM 763 O LYS A 74 11.186 -3.125 -0.872 1.00 12.50 O ATOM 764 CB LYS A 74 8.153 -4.657 -0.877 1.00 16.66 C ATOM 765 CG LYS A 74 8.947 -5.545 0.088 1.00 16.66 C ATOM 766 CD LYS A 74 8.240 -6.896 0.242 1.00 50.00 C ATOM 767 CE LYS A 74 8.969 -7.743 1.290 1.00 50.00 C ATOM 768 NZ LYS A 74 8.736 -7.167 2.645 1.00 50.00 N ATOM 0 H LYS A 74 7.220 -2.827 -2.276 1.00 12.50 H new ATOM 0 HA LYS A 74 8.851 -2.854 0.072 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.116 -4.583 -0.548 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.141 -5.104 -1.871 1.00 16.66 H new ATOM 0 HG2 LYS A 74 9.959 -5.694 -0.288 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.036 -5.057 1.058 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.203 -6.743 0.541 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.222 -7.419 -0.714 1.00 50.00 H new ATOM 0 HE2 LYS A 74 8.611 -8.772 1.254 1.00 50.00 H new ATOM 0 HE3 LYS A 74 10.037 -7.769 1.073 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 9.649 -7.011 3.118 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 8.234 -6.261 2.555 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 8.162 -7.826 3.209 1.00 50.00 H new ATOM 782 N GLU A 75 10.227 -3.726 -2.825 1.00 12.50 N ATOM 783 CA GLU A 75 11.493 -3.858 -3.543 1.00 12.50 C ATOM 784 C GLU A 75 12.276 -2.549 -3.479 1.00 12.50 C ATOM 785 O GLU A 75 13.494 -2.552 -3.303 1.00 12.50 O ATOM 786 CB GLU A 75 11.212 -4.226 -5.003 1.00 50.00 C ATOM 787 CG GLU A 75 12.507 -4.666 -5.694 1.00 50.00 C ATOM 788 CD GLU A 75 12.231 -5.069 -7.145 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.082 -5.011 -7.557 1.00 50.00 O ATOM 790 OE2 GLU A 75 13.177 -5.431 -7.824 1.00 50.00 O ATOM 0 H GLU A 75 9.401 -3.931 -3.388 1.00 12.50 H new ATOM 0 HA GLU A 75 12.089 -4.643 -3.077 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.476 -5.028 -5.049 1.00 50.00 H new ATOM 0 HB3 GLU A 75 10.784 -3.371 -5.526 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.234 -3.854 -5.668 1.00 50.00 H new ATOM 0 HG3 GLU A 75 12.947 -5.505 -5.155 1.00 50.00 H new ATOM 797 N ILE A 76 11.561 -1.433 -3.612 1.00 16.66 N ATOM 798 CA ILE A 76 12.183 -0.115 -3.554 1.00 16.66 C ATOM 799 C ILE A 76 12.857 0.072 -2.199 1.00 16.66 C ATOM 800 O ILE A 76 13.976 0.579 -2.114 1.00 16.66 O ATOM 801 CB ILE A 76 11.125 0.976 -3.773 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.458 0.779 -5.143 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.787 2.356 -3.729 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.147 1.573 -5.200 1.00 50.00 C ATOM 0 H ILE A 76 10.552 -1.417 -3.760 1.00 16.66 H new ATOM 0 HA ILE A 76 12.933 -0.037 -4.341 1.00 16.66 H new ATOM 0 HB ILE A 76 10.374 0.908 -2.986 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.129 1.110 -5.936 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.261 -0.279 -5.313 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.032 3.127 -3.885 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.260 2.502 -2.758 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.541 2.423 -4.513 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.677 1.430 -6.173 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.474 1.222 -4.418 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.356 2.632 -5.050 1.00 50.00 H new ATOM 816 N ALA A 77 12.173 -0.365 -1.142 1.00 50.00 N ATOM 817 CA ALA A 77 12.719 -0.266 0.206 1.00 50.00 C ATOM 818 C ALA A 77 13.893 -1.225 0.354 1.00 50.00 C ATOM 819 O ALA A 77 14.868 -0.933 1.048 1.00 50.00 O ATOM 820 CB ALA A 77 11.643 -0.613 1.241 1.00 50.00 C ATOM 0 H ALA A 77 11.246 -0.788 -1.195 1.00 50.00 H new ATOM 0 HA ALA A 77 13.057 0.756 0.375 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.064 -0.535 2.243 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.807 0.080 1.143 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.291 -1.631 1.073 1.00 50.00 H new ATOM 826 N ASN A 78 13.789 -2.372 -0.316 1.00 50.00 N ATOM 827 CA ASN A 78 14.842 -3.381 -0.273 1.00 50.00 C ATOM 828 C ASN A 78 16.067 -2.907 -1.049 1.00 50.00 C ATOM 829 O ASN A 78 17.186 -3.340 -0.780 1.00 50.00 O ATOM 830 CB ASN A 78 14.333 -4.696 -0.871 1.00 50.00 C ATOM 831 CG ASN A 78 13.163 -5.234 -0.049 1.00 50.00 C ATOM 832 OD1 ASN A 78 12.948 -4.807 1.087 1.00 50.00 O ATOM 833 ND2 ASN A 78 12.388 -6.151 -0.559 1.00 50.00 N ATOM 0 H ASN A 78 12.987 -2.624 -0.894 1.00 50.00 H new ATOM 0 HA ASN A 78 15.123 -3.542 0.768 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.019 -4.537 -1.903 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.139 -5.430 -0.893 1.00 50.00 H new ATOM 0 HD21 ASN A 78 11.604 -6.515 -0.018 1.00 50.00 H new ATOM 0 HD22 ASN A 78 12.566 -6.504 -1.499 1.00 50.00 H new ATOM 840 N GLN A 79 15.849 -2.011 -2.009 1.00 25.00 N ATOM 841 CA GLN A 79 16.949 -1.480 -2.811 1.00 25.00 C ATOM 842 C GLN A 79 17.951 -0.762 -1.912 1.00 25.00 C ATOM 843 O GLN A 79 19.147 -0.723 -2.203 1.00 25.00 O ATOM 844 CB GLN A 79 16.410 -0.508 -3.866 1.00 25.00 C ATOM 845 CG GLN A 79 17.521 -0.154 -4.860 1.00 25.00 C ATOM 846 CD GLN A 79 17.031 0.908 -5.840 1.00 50.00 C ATOM 847 OE1 GLN A 79 16.662 2.010 -5.432 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.005 0.642 -7.118 1.00 50.00 N ATOM 0 H GLN A 79 14.930 -1.640 -2.249 1.00 25.00 H new ATOM 0 HA GLN A 79 17.449 -2.308 -3.313 1.00 25.00 H new ATOM 0 HB2 GLN A 79 15.568 -0.958 -4.392 1.00 25.00 H new ATOM 0 HB3 GLN A 79 16.038 0.396 -3.385 1.00 25.00 H new ATOM 0 HG2 GLN A 79 18.396 0.212 -4.323 1.00 25.00 H new ATOM 0 HG3 GLN A 79 17.831 -1.046 -5.404 1.00 25.00 H new ATOM 0 HE21 GLN A 79 17.311 -0.271 -7.455 1.00 50.00 H new ATOM 0 HE22 GLN A 79 16.679 1.347 -7.779 1.00 50.00 H new ATOM 857 N ARG A 80 17.448 -0.202 -0.815 1.00 25.00 N ATOM 858 CA ARG A 80 18.295 0.513 0.134 1.00 25.00 C ATOM 859 C ARG A 80 19.032 -0.467 1.047 1.00 25.00 C ATOM 860 O ARG A 80 19.645 -0.063 2.037 1.00 25.00 O ATOM 861 CB ARG A 80 17.440 1.460 0.981 1.00 50.00 C ATOM 862 CG ARG A 80 16.735 2.470 0.069 1.00 50.00 C ATOM 863 CD ARG A 80 15.974 3.490 0.920 1.00 50.00 C ATOM 864 NE ARG A 80 16.911 4.310 1.683 1.00 50.00 N ATOM 865 CZ ARG A 80 16.569 5.512 2.142 1.00 50.00 C ATOM 866 NH1 ARG A 80 15.374 5.987 1.916 1.00 50.00 N ATOM 867 NH2 ARG A 80 17.429 6.217 2.824 1.00 50.00 N ATOM 0 H ARG A 80 16.460 -0.230 -0.562 1.00 25.00 H new ATOM 0 HA ARG A 80 19.032 1.088 -0.427 1.00 25.00 H new ATOM 0 HB2 ARG A 80 16.703 0.892 1.549 1.00 50.00 H new ATOM 0 HB3 ARG A 80 18.066 1.983 1.704 1.00 50.00 H new ATOM 0 HG2 ARG A 80 17.466 2.979 -0.559 1.00 50.00 H new ATOM 0 HG3 ARG A 80 16.046 1.953 -0.599 1.00 50.00 H new ATOM 0 HD2 ARG A 80 15.362 4.125 0.279 1.00 50.00 H new ATOM 0 HD3 ARG A 80 15.295 2.974 1.599 1.00 50.00 H new ATOM 0 HE ARG A 80 17.849 3.954 1.868 1.00 50.00 H new ATOM 0 HH11 ARG A 80 14.698 5.437 1.386 1.00 50.00 H new ATOM 0 HH12 ARG A 80 15.116 6.908 2.270 1.00 50.00 H new ATOM 0 HH21 ARG A 80 18.362 5.847 3.005 1.00 50.00 H new ATOM 0 HH22 ARG A 80 17.168 7.138 3.176 1.00 50.00 H new ATOM 881 N SER A 81 18.971 -1.756 0.708 1.00 25.00 N ATOM 882 CA SER A 81 19.638 -2.783 1.506 1.00 25.00 C ATOM 883 C SER A 81 21.156 -2.660 1.381 1.00 25.00 C ATOM 884 O SER A 81 21.669 -1.640 0.918 1.00 25.00 O ATOM 885 CB SER A 81 19.197 -4.176 1.044 1.00 50.00 C ATOM 886 OG SER A 81 19.575 -4.364 -0.314 1.00 50.00 O ATOM 0 H SER A 81 18.471 -2.110 -0.107 1.00 25.00 H new ATOM 0 HA SER A 81 19.358 -2.642 2.550 1.00 25.00 H new ATOM 0 HB2 SER A 81 19.656 -4.941 1.670 1.00 50.00 H new ATOM 0 HB3 SER A 81 18.117 -4.282 1.151 1.00 50.00 H new ATOM 0 HG SER A 81 18.850 -4.063 -0.900 1.00 50.00 H new ATOM 892 N LYS A 82 21.866 -3.705 1.801 1.00 50.00 N ATOM 893 CA LYS A 82 23.326 -3.713 1.737 1.00 50.00 C ATOM 894 C LYS A 82 23.807 -3.340 0.337 1.00 50.00 C ATOM 895 O LYS A 82 24.869 -2.736 0.174 1.00 50.00 O ATOM 896 CB LYS A 82 23.858 -5.101 2.104 1.00 50.00 C ATOM 897 CG LYS A 82 23.436 -5.453 3.536 1.00 50.00 C ATOM 898 CD LYS A 82 23.870 -6.885 3.863 1.00 50.00 C ATOM 899 CE LYS A 82 25.385 -6.932 4.083 1.00 50.00 C ATOM 900 NZ LYS A 82 25.759 -8.239 4.693 1.00 50.00 N ATOM 0 H LYS A 82 21.456 -4.555 2.188 1.00 50.00 H new ATOM 0 HA LYS A 82 23.703 -2.977 2.447 1.00 50.00 H new ATOM 0 HB2 LYS A 82 23.472 -5.845 1.407 1.00 50.00 H new ATOM 0 HB3 LYS A 82 24.945 -5.119 2.020 1.00 50.00 H new ATOM 0 HG2 LYS A 82 23.888 -4.755 4.241 1.00 50.00 H new ATOM 0 HG3 LYS A 82 22.355 -5.357 3.641 1.00 50.00 H new ATOM 0 HD2 LYS A 82 23.353 -7.236 4.756 1.00 50.00 H new ATOM 0 HD3 LYS A 82 23.591 -7.554 3.049 1.00 50.00 H new ATOM 0 HE2 LYS A 82 25.905 -6.799 3.134 1.00 50.00 H new ATOM 0 HE3 LYS A 82 25.694 -6.114 4.733 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 26.788 -8.271 4.842 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 25.273 -8.348 5.606 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 25.478 -9.012 4.057 1.00 50.00 H new ATOM 914 N SER A 83 23.017 -3.704 -0.670 1.00 50.00 N ATOM 915 CA SER A 83 23.362 -3.405 -2.057 1.00 50.00 C ATOM 916 C SER A 83 22.109 -3.399 -2.930 1.00 50.00 C ATOM 917 O SER A 83 21.258 -4.247 -2.717 1.00 0.00 O ATOM 918 CB SER A 83 24.354 -4.446 -2.582 1.00 50.00 C ATOM 919 OG SER A 83 24.569 -4.233 -3.972 1.00 50.00 O ATOM 0 H SER A 83 22.136 -4.205 -0.552 1.00 50.00 H new ATOM 0 HA SER A 83 23.820 -2.417 -2.097 1.00 50.00 H new ATOM 0 HB2 SER A 83 25.297 -4.371 -2.041 1.00 50.00 H new ATOM 0 HB3 SER A 83 23.968 -5.451 -2.412 1.00 50.00 H new ATOM 0 HG SER A 83 25.205 -4.897 -4.310 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.166 2.449 -2.156 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.307 0.629 -6.941 1.00 12.50 ZN