USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 380 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 165:sc= -68.1! USER MOD Set 1.2: A 44 ASN :FLIP amide:sc= -15.3! C(o=-4e+02!,f=-2.4e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -105:sc= -47.4! USER MOD Set 1.4: A 69 CYS SG : rot 170:sc= -65! USER MOD Set 1.5: A 73 CYS SG : rot -153:sc= -46.2! USER MOD Set 2.1: A 29 CYS SG : rot -121:sc= -38.9! USER MOD Set 2.2: A 31 CYS SG : rot -87:sc= -36.9! USER MOD Set 2.3: A 33 ASN :FLIP amide:sc= -5.28! C(o=-1.5e+02!,f=-1.4e+02!) USER MOD Set 2.4: A 36 TYR OH : rot 180:sc= -0.923 USER MOD Set 2.5: A 39 MET CE :methyl -168:sc= -4.95! (180deg=-5.45!) USER MOD Set 2.6: A 53 HIS : no HD1:sc= -13.3! C(o=-1.4e+02!,f=-1.6e+02!) USER MOD Set 2.7: A 56 CYS SG : rot 151:sc= -43.2! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -61:sc= -0.853! USER MOD Single : A 54 TYR OH : rot 51:sc= 1.16 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0253 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -164:sc=-0.00179 (180deg=-0.177) USER MOD Single : A 78 ASN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.260 8.909 -5.686 1.00 12.50 N ATOM 49 CA VAL A 27 -7.549 7.774 -6.274 1.00 12.50 C ATOM 50 C VAL A 27 -6.219 7.585 -5.554 1.00 12.50 C ATOM 51 O VAL A 27 -5.673 8.539 -5.000 1.00 12.50 O ATOM 52 CB VAL A 27 -7.316 8.018 -7.771 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.270 7.036 -8.316 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.631 7.819 -8.524 1.00 16.66 C ATOM 0 HA VAL A 27 -8.149 6.871 -6.161 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.954 9.036 -7.911 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.116 7.222 -9.379 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.329 7.174 -7.783 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.621 6.014 -8.173 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.471 7.991 -9.588 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.987 6.800 -8.371 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.374 8.523 -8.150 1.00 16.66 H new ATOM 64 N TYR A 28 -5.709 6.354 -5.537 1.00 12.50 N ATOM 65 CA TYR A 28 -4.456 6.083 -4.846 1.00 12.50 C ATOM 66 C TYR A 28 -3.550 5.142 -5.649 1.00 12.50 C ATOM 67 O TYR A 28 -2.794 5.599 -6.510 1.00 12.50 O ATOM 68 CB TYR A 28 -4.760 5.491 -3.469 1.00 12.50 C ATOM 69 CG TYR A 28 -5.247 6.585 -2.542 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.453 7.717 -2.315 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.489 6.465 -1.907 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.900 8.727 -1.455 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.936 7.475 -1.046 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.142 8.606 -0.820 1.00 12.50 C ATOM 75 OH TYR A 28 -6.580 9.600 0.030 1.00 12.50 O ATOM 0 H TYR A 28 -6.137 5.544 -5.986 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.916 7.023 -4.733 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.516 4.711 -3.556 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.866 5.023 -3.058 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.495 7.810 -2.804 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -7.102 5.593 -2.081 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.287 9.599 -1.281 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.894 7.381 -0.556 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.461 9.361 0.386 1.00 12.50 H new ATOM 85 N CYS A 29 -3.610 3.839 -5.352 1.00 12.50 N ATOM 86 CA CYS A 29 -2.768 2.859 -6.048 1.00 12.50 C ATOM 87 C CYS A 29 -2.794 3.073 -7.558 1.00 12.50 C ATOM 88 O CYS A 29 -3.725 3.673 -8.098 1.00 12.50 O ATOM 89 CB CYS A 29 -3.204 1.424 -5.705 1.00 12.50 C ATOM 90 SG CYS A 29 -4.452 0.803 -6.899 1.00 12.50 S ATOM 0 H CYS A 29 -4.226 3.442 -4.642 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.744 3.005 -5.705 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.335 0.767 -5.709 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.618 1.398 -4.697 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.540 0.484 -6.263 1.00 12.50 H new ATOM 95 N PHE A 30 -1.750 2.587 -8.229 1.00 12.50 N ATOM 96 CA PHE A 30 -1.634 2.732 -9.677 1.00 12.50 C ATOM 97 C PHE A 30 -2.838 2.122 -10.393 1.00 12.50 C ATOM 98 O PHE A 30 -2.959 2.225 -11.613 1.00 12.50 O ATOM 99 CB PHE A 30 -0.339 2.078 -10.163 1.00 16.66 C ATOM 100 CG PHE A 30 0.815 3.013 -9.881 1.00 16.66 C ATOM 101 CD1 PHE A 30 1.493 2.942 -8.658 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.205 3.957 -10.842 1.00 16.66 C ATOM 103 CE1 PHE A 30 2.555 3.813 -8.394 1.00 50.00 C ATOM 104 CE2 PHE A 30 2.268 4.828 -10.577 1.00 50.00 C ATOM 105 CZ PHE A 30 2.944 4.756 -9.354 1.00 50.00 C ATOM 0 H PHE A 30 -0.974 2.090 -7.792 1.00 12.50 H new ATOM 0 HA PHE A 30 -1.610 3.796 -9.913 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.185 1.125 -9.657 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.401 1.866 -11.230 1.00 16.66 H new ATOM 0 HD1 PHE A 30 1.196 2.214 -7.918 1.00 16.66 H new ATOM 0 HD2 PHE A 30 0.685 4.012 -11.787 1.00 16.66 H new ATOM 0 HE1 PHE A 30 3.076 3.758 -7.449 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.567 5.556 -11.317 1.00 50.00 H new ATOM 0 HZ PHE A 30 3.765 5.427 -9.150 1.00 50.00 H new ATOM 115 N CYS A 31 -3.737 1.519 -9.623 1.00 12.50 N ATOM 116 CA CYS A 31 -4.945 0.931 -10.190 1.00 12.50 C ATOM 117 C CYS A 31 -5.856 2.053 -10.675 1.00 12.50 C ATOM 118 O CYS A 31 -6.839 1.821 -11.378 1.00 12.50 O ATOM 119 CB CYS A 31 -5.672 0.083 -9.141 1.00 12.50 C ATOM 120 SG CYS A 31 -4.923 0.356 -7.487 1.00 12.50 S ATOM 0 H CYS A 31 -3.653 1.425 -8.611 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.676 0.284 -11.025 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.730 0.345 -9.118 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.611 -0.972 -9.408 1.00 12.50 H new ATOM 0 HG CYS A 31 -3.923 -0.459 -7.323 1.00 12.50 H new ATOM 125 N ARG A 32 -5.485 3.277 -10.294 1.00 12.50 N ATOM 126 CA ARG A 32 -6.218 4.483 -10.681 1.00 12.50 C ATOM 127 C ARG A 32 -7.645 4.498 -10.131 1.00 12.50 C ATOM 128 O ARG A 32 -8.556 5.026 -10.768 1.00 12.50 O ATOM 129 CB ARG A 32 -6.256 4.614 -12.210 1.00 12.50 C ATOM 130 CG ARG A 32 -4.852 4.938 -12.744 1.00 12.50 C ATOM 131 CD ARG A 32 -4.910 5.191 -14.258 1.00 50.00 C ATOM 132 NE ARG A 32 -5.544 4.066 -14.951 1.00 50.00 N ATOM 133 CZ ARG A 32 -6.668 4.216 -15.657 1.00 50.00 C ATOM 134 NH1 ARG A 32 -7.274 5.373 -15.701 1.00 50.00 N ATOM 135 NH2 ARG A 32 -7.172 3.196 -16.299 1.00 50.00 N ATOM 0 H ARG A 32 -4.669 3.459 -9.709 1.00 12.50 H new ATOM 0 HA ARG A 32 -5.687 5.331 -10.248 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -6.618 3.687 -12.654 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.954 5.400 -12.499 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -4.454 5.816 -12.235 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -4.174 4.112 -12.531 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -5.467 6.107 -14.457 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -3.902 5.341 -14.645 1.00 50.00 H new ATOM 0 HE ARG A 32 -5.115 3.142 -14.893 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -6.889 6.170 -15.194 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -8.132 5.479 -16.242 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -6.707 2.289 -16.260 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -8.030 3.307 -16.839 1.00 50.00 H new ATOM 149 N ASN A 33 -7.832 3.954 -8.937 1.00 12.50 N ATOM 150 CA ASN A 33 -9.155 3.956 -8.314 1.00 12.50 C ATOM 151 C ASN A 33 -9.056 4.540 -6.913 1.00 12.50 C ATOM 152 O ASN A 33 -7.959 4.742 -6.395 1.00 12.50 O ATOM 153 CB ASN A 33 -9.764 2.550 -8.267 1.00 12.50 C ATOM 154 CG ASN A 33 -8.722 1.517 -7.868 1.00 12.50 C ATOM 155 OD1 ASN A 33 -7.781 1.840 -7.030 1.00 50.00 O flip ATOM 156 ND2 ASN A 33 -8.777 0.376 -8.325 1.00 50.00 N flip ATOM 0 H ASN A 33 -7.098 3.511 -8.384 1.00 12.50 H new ATOM 0 HA ASN A 33 -9.817 4.574 -8.921 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.590 2.531 -7.556 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.177 2.296 -9.243 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -9.516 0.125 -8.982 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.084 -0.319 -8.047 1.00 50.00 H new ATOM 163 N VAL A 34 -10.206 4.838 -6.326 1.00 12.50 N ATOM 164 CA VAL A 34 -10.251 5.445 -4.999 1.00 12.50 C ATOM 165 C VAL A 34 -10.228 4.407 -3.880 1.00 12.50 C ATOM 166 O VAL A 34 -10.518 3.231 -4.096 1.00 12.50 O ATOM 167 CB VAL A 34 -11.517 6.290 -4.900 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.701 6.786 -3.467 1.00 12.50 C ATOM 169 CG2 VAL A 34 -11.395 7.485 -5.850 1.00 12.50 C ATOM 0 H VAL A 34 -11.121 4.671 -6.745 1.00 12.50 H new ATOM 0 HA VAL A 34 -9.360 6.060 -4.873 1.00 12.50 H new ATOM 0 HB VAL A 34 -12.381 5.686 -5.177 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -12.607 7.389 -3.404 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.786 5.932 -2.795 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.842 7.391 -3.178 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -12.296 8.095 -5.785 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -10.530 8.086 -5.570 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -11.272 7.126 -6.872 1.00 12.50 H new ATOM 179 N SER A 35 -9.881 4.876 -2.680 1.00 12.50 N ATOM 180 CA SER A 35 -9.816 4.022 -1.499 1.00 12.50 C ATOM 181 C SER A 35 -11.188 3.454 -1.164 1.00 12.50 C ATOM 182 O SER A 35 -11.995 4.104 -0.496 1.00 12.50 O ATOM 183 CB SER A 35 -9.298 4.838 -0.307 1.00 12.50 C ATOM 184 OG SER A 35 -9.840 4.318 0.903 1.00 12.50 O ATOM 0 H SER A 35 -9.639 5.851 -2.503 1.00 12.50 H new ATOM 0 HA SER A 35 -9.139 3.194 -1.707 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.209 4.801 -0.274 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.578 5.885 -0.422 1.00 12.50 H new ATOM 0 HG SER A 35 -10.818 4.383 0.878 1.00 12.50 H new ATOM 190 N TYR A 36 -11.453 2.231 -1.622 1.00 12.50 N ATOM 191 CA TYR A 36 -12.734 1.599 -1.339 1.00 12.50 C ATOM 192 C TYR A 36 -12.923 1.486 0.175 1.00 12.50 C ATOM 193 O TYR A 36 -13.905 1.975 0.736 1.00 12.50 O ATOM 194 CB TYR A 36 -12.820 0.194 -1.965 1.00 12.50 C ATOM 195 CG TYR A 36 -11.744 -0.027 -3.009 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.706 0.751 -4.174 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.793 -1.038 -2.813 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.714 0.520 -5.136 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.806 -1.270 -3.779 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.766 -0.489 -4.941 1.00 12.50 C ATOM 201 OH TYR A 36 -8.798 -0.719 -5.896 1.00 12.50 O ATOM 0 H TYR A 36 -10.809 1.670 -2.180 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.519 2.217 -1.775 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.726 -0.559 -1.182 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.801 0.059 -2.421 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.440 1.527 -4.330 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.822 -1.639 -1.916 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.681 1.123 -6.031 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.076 -2.051 -3.628 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.219 -1.454 -5.604 1.00 12.50 H new ATOM 211 N GLY A 37 -11.961 0.836 0.826 1.00 16.66 N ATOM 212 CA GLY A 37 -11.999 0.653 2.274 1.00 16.66 C ATOM 213 C GLY A 37 -10.649 0.153 2.781 1.00 16.66 C ATOM 214 O GLY A 37 -9.828 0.939 3.258 1.00 16.66 O ATOM 0 H GLY A 37 -11.144 0.427 0.372 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.251 1.596 2.760 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.780 -0.060 2.537 1.00 16.66 H new ATOM 218 N PRO A 38 -10.406 -1.135 2.671 1.00 12.50 N ATOM 219 CA PRO A 38 -9.119 -1.765 3.103 1.00 12.50 C ATOM 220 C PRO A 38 -7.928 -1.205 2.326 1.00 12.50 C ATOM 221 O PRO A 38 -7.564 -1.715 1.265 1.00 12.50 O ATOM 222 CB PRO A 38 -9.316 -3.262 2.812 1.00 50.00 C ATOM 223 CG PRO A 38 -10.785 -3.457 2.631 1.00 50.00 C ATOM 224 CD PRO A 38 -11.338 -2.131 2.123 1.00 50.00 C ATOM 0 HA PRO A 38 -8.897 -1.567 4.152 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.770 -3.561 1.917 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.940 -3.872 3.633 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.985 -4.259 1.920 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.258 -3.740 3.572 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.364 -2.099 1.034 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.357 -1.961 2.472 1.00 50.00 H new ATOM 232 N MET A 39 -7.336 -0.142 2.862 1.00 12.50 N ATOM 233 CA MET A 39 -6.193 0.501 2.221 1.00 12.50 C ATOM 234 C MET A 39 -4.953 0.399 3.100 1.00 12.50 C ATOM 235 O MET A 39 -5.014 -0.092 4.228 1.00 12.50 O ATOM 236 CB MET A 39 -6.502 1.977 1.965 1.00 12.50 C ATOM 237 CG MET A 39 -7.693 2.103 1.010 1.00 12.50 C ATOM 238 SD MET A 39 -7.187 1.663 -0.672 1.00 12.50 S ATOM 239 CE MET A 39 -6.111 3.082 -1.000 1.00 12.50 C ATOM 0 H MET A 39 -7.628 0.292 3.738 1.00 12.50 H new ATOM 0 HA MET A 39 -6.003 -0.008 1.276 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.725 2.479 2.906 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.629 2.472 1.539 1.00 12.50 H new ATOM 0 HG2 MET A 39 -8.503 1.451 1.337 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.078 3.123 1.028 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.865 3.114 -2.061 1.00 12.50 H new ATOM 0 HE2 MET A 39 -6.625 4.001 -0.719 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.195 2.986 -0.418 1.00 12.50 H new ATOM 249 N VAL A 40 -3.831 0.878 2.575 1.00 12.50 N ATOM 250 CA VAL A 40 -2.573 0.852 3.311 1.00 12.50 C ATOM 251 C VAL A 40 -1.585 1.840 2.699 1.00 12.50 C ATOM 252 O VAL A 40 -1.525 1.994 1.479 1.00 12.50 O ATOM 253 CB VAL A 40 -1.977 -0.559 3.286 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.657 -0.959 1.841 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.694 -0.586 4.128 1.00 12.50 C ATOM 0 H VAL A 40 -3.767 1.289 1.643 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.768 1.138 4.345 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.697 -1.265 3.701 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.233 -1.963 1.827 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.571 -0.943 1.248 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.939 -0.256 1.419 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.269 -1.589 4.111 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.027 0.120 3.716 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.927 -0.308 5.156 1.00 12.50 H new ATOM 265 N ALA A 41 -0.815 2.508 3.551 1.00 12.50 N ATOM 266 CA ALA A 41 0.164 3.483 3.081 1.00 12.50 C ATOM 267 C ALA A 41 1.516 2.823 2.825 1.00 12.50 C ATOM 268 O ALA A 41 1.975 2.009 3.625 1.00 12.50 O ATOM 269 CB ALA A 41 0.325 4.594 4.123 1.00 50.00 C ATOM 0 H ALA A 41 -0.848 2.394 4.564 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.196 3.905 2.143 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.057 5.321 3.770 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.633 5.090 4.278 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.667 4.163 5.064 1.00 50.00 H new ATOM 275 N CYS A 42 2.151 3.188 1.706 1.00 12.50 N ATOM 276 CA CYS A 42 3.461 2.632 1.355 1.00 12.50 C ATOM 277 C CYS A 42 4.435 2.812 2.516 1.00 12.50 C ATOM 278 O CYS A 42 4.991 3.895 2.711 1.00 12.50 O ATOM 279 CB CYS A 42 4.017 3.338 0.107 1.00 12.50 C ATOM 280 SG CYS A 42 5.040 2.141 -0.907 1.00 12.50 S ATOM 0 H CYS A 42 1.782 3.860 1.033 1.00 12.50 H new ATOM 0 HA CYS A 42 3.343 1.569 1.145 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.197 3.728 -0.495 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.628 4.190 0.404 1.00 12.50 H new ATOM 0 HG CYS A 42 5.228 2.630 -2.097 1.00 12.50 H new ATOM 285 N ASP A 43 4.631 1.746 3.288 1.00 12.50 N ATOM 286 CA ASP A 43 5.530 1.794 4.434 1.00 12.50 C ATOM 287 C ASP A 43 6.982 1.646 3.986 1.00 12.50 C ATOM 288 O ASP A 43 7.754 0.890 4.579 1.00 12.50 O ATOM 289 CB ASP A 43 5.171 0.683 5.424 1.00 12.50 C ATOM 290 CG ASP A 43 3.755 0.895 5.963 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.482 1.980 6.456 1.00 12.50 O ATOM 292 OD2 ASP A 43 2.967 -0.031 5.877 1.00 12.50 O ATOM 0 H ASP A 43 4.181 0.843 3.140 1.00 12.50 H new ATOM 0 HA ASP A 43 5.417 2.761 4.924 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.240 -0.288 4.933 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.885 0.675 6.248 1.00 12.50 H new ATOM 297 N ASN A 44 7.342 2.376 2.932 1.00 12.50 N ATOM 298 CA ASN A 44 8.701 2.332 2.398 1.00 12.50 C ATOM 299 C ASN A 44 9.257 3.752 2.245 1.00 12.50 C ATOM 300 O ASN A 44 8.643 4.600 1.595 1.00 12.50 O ATOM 301 CB ASN A 44 8.688 1.592 1.050 1.00 12.50 C ATOM 302 CG ASN A 44 9.727 2.153 0.080 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.930 2.425 0.497 1.00 12.50 O flip ATOM 304 ND2 ASN A 44 9.434 2.333 -1.098 1.00 12.50 N flip ATOM 0 H ASN A 44 6.713 3.004 2.432 1.00 12.50 H new ATOM 0 HA ASN A 44 9.352 1.795 3.088 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.882 0.532 1.216 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.697 1.669 0.604 1.00 12.50 H new ATOM 0 HD21 ASN A 44 8.492 2.121 -1.427 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.132 2.695 -1.748 1.00 12.50 H new ATOM 311 N PRO A 45 10.396 4.022 2.842 1.00 12.50 N ATOM 312 CA PRO A 45 11.060 5.363 2.789 1.00 12.50 C ATOM 313 C PRO A 45 10.992 6.021 1.404 1.00 12.50 C ATOM 314 O PRO A 45 11.036 7.246 1.291 1.00 12.50 O ATOM 315 CB PRO A 45 12.501 5.053 3.187 1.00 25.00 C ATOM 316 CG PRO A 45 12.401 3.875 4.099 1.00 25.00 C ATOM 317 CD PRO A 45 11.185 3.066 3.642 1.00 25.00 C ATOM 0 HA PRO A 45 10.569 6.084 3.442 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.112 4.826 2.314 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.964 5.903 3.688 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.307 3.271 4.052 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.285 4.196 5.134 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.482 2.200 3.050 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.614 2.690 4.491 1.00 25.00 H new ATOM 325 N ALA A 46 10.869 5.201 0.363 1.00 12.50 N ATOM 326 CA ALA A 46 10.773 5.710 -1.002 1.00 12.50 C ATOM 327 C ALA A 46 9.306 5.730 -1.432 1.00 12.50 C ATOM 328 O ALA A 46 8.673 6.782 -1.416 1.00 12.50 O ATOM 329 CB ALA A 46 11.589 4.829 -1.952 1.00 50.00 C ATOM 0 H ALA A 46 10.834 4.184 0.438 1.00 12.50 H new ATOM 0 HA ALA A 46 11.174 6.723 -1.039 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.510 5.218 -2.967 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.634 4.831 -1.643 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.204 3.809 -1.923 1.00 50.00 H new ATOM 335 N CYS A 47 8.776 4.548 -1.777 1.00 12.50 N ATOM 336 CA CYS A 47 7.370 4.386 -2.178 1.00 12.50 C ATOM 337 C CYS A 47 6.794 5.673 -2.798 1.00 12.50 C ATOM 338 O CYS A 47 6.377 6.585 -2.081 1.00 12.50 O ATOM 339 CB CYS A 47 6.543 4.011 -0.942 1.00 12.50 C ATOM 340 SG CYS A 47 5.909 2.278 -1.042 1.00 12.50 S ATOM 0 H CYS A 47 9.308 3.678 -1.786 1.00 12.50 H new ATOM 0 HA CYS A 47 7.322 3.602 -2.934 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.155 4.123 -0.047 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.704 4.700 -0.843 1.00 12.50 H new ATOM 0 HG CYS A 47 4.641 2.296 -1.328 1.00 12.50 H new ATOM 345 N PRO A 48 6.760 5.757 -4.107 1.00 12.50 N ATOM 346 CA PRO A 48 6.228 6.948 -4.842 1.00 12.50 C ATOM 347 C PRO A 48 4.961 7.546 -4.216 1.00 12.50 C ATOM 348 O PRO A 48 4.741 8.756 -4.297 1.00 12.50 O ATOM 349 CB PRO A 48 5.942 6.392 -6.237 1.00 25.00 C ATOM 350 CG PRO A 48 6.939 5.299 -6.427 1.00 25.00 C ATOM 351 CD PRO A 48 7.227 4.717 -5.039 1.00 25.00 C ATOM 0 HA PRO A 48 6.936 7.777 -4.827 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.922 6.014 -6.310 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.051 7.163 -7.000 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.548 4.531 -7.095 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.852 5.683 -6.882 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.698 3.777 -4.884 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.289 4.511 -4.906 1.00 25.00 H new ATOM 359 N PHE A 49 4.136 6.701 -3.599 1.00 12.50 N ATOM 360 CA PHE A 49 2.900 7.170 -2.966 1.00 12.50 C ATOM 361 C PHE A 49 2.813 6.637 -1.536 1.00 12.50 C ATOM 362 O PHE A 49 3.725 5.953 -1.072 1.00 12.50 O ATOM 363 CB PHE A 49 1.688 6.707 -3.787 1.00 50.00 C ATOM 364 CG PHE A 49 1.217 7.832 -4.682 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.300 8.774 -4.202 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.695 7.926 -5.994 1.00 50.00 C ATOM 367 CE1 PHE A 49 -0.140 9.811 -5.035 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.258 8.963 -6.827 1.00 50.00 C ATOM 369 CZ PHE A 49 0.339 9.905 -6.347 1.00 50.00 C ATOM 0 H PHE A 49 4.297 5.697 -3.523 1.00 12.50 H new ATOM 0 HA PHE A 49 2.903 8.259 -2.931 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.955 5.838 -4.389 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.882 6.398 -3.121 1.00 50.00 H new ATOM 0 HD1 PHE A 49 -0.068 8.702 -3.189 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.402 7.198 -6.364 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.848 10.537 -4.665 1.00 50.00 H new ATOM 0 HE2 PHE A 49 1.629 9.037 -7.839 1.00 50.00 H new ATOM 0 HZ PHE A 49 -0.000 10.704 -6.989 1.00 50.00 H new ATOM 379 N GLU A 50 1.725 6.956 -0.833 1.00 12.50 N ATOM 380 CA GLU A 50 1.557 6.499 0.550 1.00 12.50 C ATOM 381 C GLU A 50 0.108 6.095 0.824 1.00 12.50 C ATOM 382 O GLU A 50 -0.406 6.294 1.924 1.00 12.50 O ATOM 383 CB GLU A 50 1.992 7.600 1.528 1.00 12.50 C ATOM 384 CG GLU A 50 3.519 7.579 1.673 1.00 12.50 C ATOM 385 CD GLU A 50 3.960 8.429 2.867 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.236 9.346 3.224 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.019 8.150 3.405 1.00 12.50 O ATOM 0 H GLU A 50 0.955 7.521 -1.191 1.00 12.50 H new ATOM 0 HA GLU A 50 2.188 5.622 0.696 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.664 8.574 1.166 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.521 7.446 2.499 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.863 6.553 1.804 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.981 7.956 0.761 1.00 12.50 H new ATOM 394 N TRP A 51 -0.532 5.512 -0.185 1.00 12.50 N ATOM 395 CA TRP A 51 -1.917 5.055 -0.069 1.00 12.50 C ATOM 396 C TRP A 51 -2.218 4.078 -1.205 1.00 12.50 C ATOM 397 O TRP A 51 -2.056 4.415 -2.377 1.00 12.50 O ATOM 398 CB TRP A 51 -2.885 6.243 -0.145 1.00 12.50 C ATOM 399 CG TRP A 51 -2.968 6.942 1.179 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.515 8.195 1.420 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.538 6.466 2.438 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.764 8.516 2.742 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.390 7.485 3.411 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.155 5.263 2.829 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.844 7.319 4.721 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.611 5.093 4.148 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.455 6.120 5.092 1.00 12.50 C ATOM 0 H TRP A 51 -0.112 5.343 -1.099 1.00 12.50 H new ATOM 0 HA TRP A 51 -2.048 4.561 0.894 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.551 6.943 -0.911 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.874 5.894 -0.441 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -2.037 8.839 0.697 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.515 9.407 3.170 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.279 4.465 2.111 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.723 8.113 5.443 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -5.084 4.166 4.437 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.807 5.983 6.104 1.00 12.50 H new ATOM 418 N PHE A 52 -2.626 2.857 -0.854 1.00 12.50 N ATOM 419 CA PHE A 52 -2.919 1.834 -1.860 1.00 12.50 C ATOM 420 C PHE A 52 -4.017 0.900 -1.362 1.00 12.50 C ATOM 421 O PHE A 52 -4.162 0.690 -0.158 1.00 12.50 O ATOM 422 CB PHE A 52 -1.656 1.015 -2.174 1.00 12.50 C ATOM 423 CG PHE A 52 -0.522 1.945 -2.546 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.053 2.763 -1.570 1.00 12.50 C ATOM 425 CD2 PHE A 52 -0.051 1.995 -3.866 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.092 3.632 -1.905 1.00 12.50 C ATOM 427 CE2 PHE A 52 0.995 2.865 -4.200 1.00 12.50 C ATOM 428 CZ PHE A 52 1.564 3.682 -3.218 1.00 12.50 C ATOM 0 H PHE A 52 -2.760 2.554 0.111 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.257 2.335 -2.767 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.377 0.414 -1.309 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.854 0.323 -2.992 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.308 2.723 -0.553 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.493 1.364 -4.623 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.531 4.266 -1.149 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.362 2.905 -5.215 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.370 4.353 -3.476 1.00 12.50 H new ATOM 438 N HIS A 53 -4.791 0.342 -2.296 1.00 12.50 N ATOM 439 CA HIS A 53 -5.876 -0.570 -1.933 1.00 12.50 C ATOM 440 C HIS A 53 -5.408 -2.009 -1.962 1.00 12.50 C ATOM 441 O HIS A 53 -4.358 -2.324 -2.518 1.00 12.50 O ATOM 442 CB HIS A 53 -7.067 -0.436 -2.890 1.00 12.50 C ATOM 443 CG HIS A 53 -7.062 0.903 -3.573 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.034 1.306 -4.405 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.965 1.929 -3.566 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.343 2.533 -4.862 1.00 12.50 C ATOM 447 NE2 HIS A 53 -7.510 2.961 -4.379 1.00 12.50 N ATOM 0 H HIS A 53 -4.688 0.504 -3.298 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.186 -0.298 -0.924 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.029 -1.229 -3.637 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.998 -0.563 -2.337 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.892 1.937 -3.012 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.722 3.102 -5.538 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.969 3.852 -4.566 1.00 12.50 H new ATOM 456 N TYR A 54 -6.215 -2.882 -1.371 1.00 12.50 N ATOM 457 CA TYR A 54 -5.899 -4.299 -1.337 1.00 12.50 C ATOM 458 C TYR A 54 -6.341 -4.940 -2.642 1.00 12.50 C ATOM 459 O TYR A 54 -5.741 -5.913 -3.104 1.00 12.50 O ATOM 460 CB TYR A 54 -6.581 -4.961 -0.132 1.00 12.50 C ATOM 461 CG TYR A 54 -6.078 -4.336 1.163 1.00 12.50 C ATOM 462 CD1 TYR A 54 -5.115 -3.309 1.145 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.586 -4.784 2.388 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.670 -2.743 2.340 1.00 12.50 C ATOM 465 CE2 TYR A 54 -6.136 -4.213 3.585 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.179 -3.193 3.561 1.00 50.00 C ATOM 467 OH TYR A 54 -4.737 -2.633 4.744 1.00 50.00 O ATOM 0 H TYR A 54 -7.090 -2.632 -0.911 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.823 -4.437 -1.227 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.662 -4.843 -0.206 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.377 -6.032 -0.132 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.720 -2.958 0.203 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.326 -5.571 2.410 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.931 -1.956 2.321 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.529 -4.561 4.529 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.804 -1.657 4.689 1.00 50.00 H new ATOM 477 N GLY A 55 -7.364 -4.349 -3.262 1.00 12.50 N ATOM 478 CA GLY A 55 -7.845 -4.823 -4.553 1.00 12.50 C ATOM 479 C GLY A 55 -6.852 -4.379 -5.618 1.00 12.50 C ATOM 480 O GLY A 55 -6.701 -5.007 -6.667 1.00 12.50 O ATOM 0 H GLY A 55 -7.871 -3.546 -2.890 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.939 -5.909 -4.549 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.835 -4.418 -4.763 1.00 12.50 H new ATOM 484 N CYS A 56 -6.153 -3.291 -5.292 1.00 12.50 N ATOM 485 CA CYS A 56 -5.122 -2.723 -6.149 1.00 12.50 C ATOM 486 C CYS A 56 -3.899 -3.635 -6.127 1.00 12.50 C ATOM 487 O CYS A 56 -3.371 -4.020 -7.169 1.00 12.50 O ATOM 488 CB CYS A 56 -4.724 -1.342 -5.601 1.00 12.50 C ATOM 489 SG CYS A 56 -4.761 -0.065 -6.911 1.00 12.50 S ATOM 0 H CYS A 56 -6.290 -2.779 -4.420 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.496 -2.627 -7.168 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.403 -1.059 -4.796 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.724 -1.395 -5.171 1.00 12.50 H new ATOM 0 HG CYS A 56 -5.026 1.092 -6.381 1.00 12.50 H new ATOM 494 N VAL A 57 -3.459 -3.961 -4.913 1.00 12.50 N ATOM 495 CA VAL A 57 -2.289 -4.813 -4.715 1.00 12.50 C ATOM 496 C VAL A 57 -2.703 -6.238 -4.355 1.00 12.50 C ATOM 497 O VAL A 57 -3.633 -6.789 -4.946 1.00 12.50 O ATOM 498 CB VAL A 57 -1.424 -4.229 -3.599 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.001 -2.805 -3.966 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.224 -4.215 -2.293 1.00 12.50 C ATOM 0 H VAL A 57 -3.898 -3.646 -4.048 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.722 -4.849 -5.645 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.532 -4.842 -3.470 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.384 -2.392 -3.168 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.429 -2.823 -4.894 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.888 -2.185 -4.098 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.610 -3.799 -1.494 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.117 -3.603 -2.420 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.515 -5.233 -2.034 1.00 12.50 H new ATOM 510 N GLY A 58 -1.994 -6.831 -3.388 1.00 12.50 N ATOM 511 CA GLY A 58 -2.285 -8.197 -2.965 1.00 12.50 C ATOM 512 C GLY A 58 -2.036 -8.394 -1.471 1.00 12.50 C ATOM 513 O GLY A 58 -0.897 -8.602 -1.049 1.00 12.50 O ATOM 0 H GLY A 58 -1.222 -6.388 -2.890 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.324 -8.435 -3.195 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.666 -8.893 -3.531 1.00 12.50 H new ATOM 517 N LEU A 59 -3.113 -8.356 -0.679 1.00 12.50 N ATOM 518 CA LEU A 59 -3.013 -8.561 0.767 1.00 12.50 C ATOM 519 C LEU A 59 -4.382 -8.463 1.439 1.00 12.50 C ATOM 520 O LEU A 59 -5.399 -8.233 0.783 1.00 12.50 O ATOM 521 CB LEU A 59 -2.048 -7.561 1.435 1.00 12.50 C ATOM 522 CG LEU A 59 -2.061 -6.171 0.772 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.420 -5.847 0.153 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.763 -5.117 1.836 1.00 12.50 C ATOM 0 H LEU A 59 -4.061 -8.186 -1.015 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.614 -9.566 0.902 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.313 -7.457 2.487 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.036 -7.964 1.400 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.310 -6.171 -0.018 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.385 -4.858 -0.304 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.660 -6.590 -0.608 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.186 -5.862 0.928 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.769 -4.127 1.379 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.524 -5.162 2.616 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.783 -5.309 2.274 1.00 12.50 H new ATOM 536 N LYS A 60 -4.384 -8.643 2.761 1.00 12.50 N ATOM 537 CA LYS A 60 -5.613 -8.582 3.550 1.00 12.50 C ATOM 538 C LYS A 60 -5.320 -7.988 4.927 1.00 12.50 C ATOM 539 O LYS A 60 -4.525 -8.538 5.690 1.00 12.50 O ATOM 540 CB LYS A 60 -6.200 -9.990 3.714 1.00 50.00 C ATOM 541 CG LYS A 60 -6.534 -10.581 2.336 1.00 50.00 C ATOM 542 CD LYS A 60 -7.019 -12.025 2.504 1.00 50.00 C ATOM 543 CE LYS A 60 -7.240 -12.656 1.126 1.00 50.00 C ATOM 544 NZ LYS A 60 -7.236 -14.141 1.253 1.00 50.00 N ATOM 0 H LYS A 60 -3.544 -8.833 3.308 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.333 -7.950 3.031 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.488 -10.632 4.232 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -7.099 -9.949 4.329 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.303 -9.982 1.848 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.654 -10.554 1.694 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.285 -12.603 3.066 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.946 -12.044 3.077 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -8.188 -12.319 0.708 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -6.457 -12.337 0.438 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -7.386 -14.570 0.317 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -6.321 -14.454 1.635 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -7.998 -14.437 1.896 1.00 50.00 H new ATOM 558 N GLN A 61 -5.960 -6.857 5.231 1.00 12.50 N ATOM 559 CA GLN A 61 -5.759 -6.182 6.516 1.00 12.50 C ATOM 560 C GLN A 61 -4.290 -5.797 6.700 1.00 12.50 C ATOM 561 O GLN A 61 -3.840 -5.538 7.818 1.00 12.50 O ATOM 562 CB GLN A 61 -6.209 -7.084 7.667 1.00 25.00 C ATOM 563 CG GLN A 61 -6.682 -6.218 8.841 1.00 25.00 C ATOM 564 CD GLN A 61 -6.991 -7.091 10.054 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.055 -8.316 9.944 1.00 50.00 O ATOM 566 NE2 GLN A 61 -7.188 -6.530 11.215 1.00 50.00 N ATOM 0 H GLN A 61 -6.619 -6.390 4.608 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.361 -5.273 6.521 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -7.015 -7.739 7.336 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.387 -7.726 7.983 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -5.913 -5.488 9.096 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.571 -5.657 8.553 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.135 -5.516 11.307 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -7.395 -7.106 12.031 1.00 50.00 H new ATOM 575 N ALA A 62 -3.554 -5.762 5.591 1.00 12.50 N ATOM 576 CA ALA A 62 -2.136 -5.409 5.623 1.00 12.50 C ATOM 577 C ALA A 62 -1.352 -6.402 6.487 1.00 12.50 C ATOM 578 O ALA A 62 -1.036 -6.122 7.646 1.00 12.50 O ATOM 579 CB ALA A 62 -1.959 -3.981 6.163 1.00 50.00 C ATOM 0 H ALA A 62 -3.915 -5.973 4.661 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.745 -5.454 4.606 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.899 -3.728 6.183 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.487 -3.280 5.517 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.365 -3.921 7.173 1.00 50.00 H new ATOM 585 N PRO A 63 -1.032 -7.551 5.941 1.00 16.66 N ATOM 586 CA PRO A 63 -0.265 -8.608 6.663 1.00 16.66 C ATOM 587 C PRO A 63 0.961 -8.047 7.378 1.00 16.66 C ATOM 588 O PRO A 63 1.543 -7.052 6.943 1.00 16.66 O ATOM 589 CB PRO A 63 0.149 -9.576 5.551 1.00 16.66 C ATOM 590 CG PRO A 63 -0.882 -9.416 4.487 1.00 16.66 C ATOM 591 CD PRO A 63 -1.375 -7.969 4.573 1.00 16.66 C ATOM 0 HA PRO A 63 -0.858 -9.078 7.448 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.144 -9.339 5.174 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.182 -10.603 5.915 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.460 -9.624 3.504 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.705 -10.116 4.636 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.888 -7.338 3.830 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -2.448 -7.903 4.394 1.00 16.66 H new ATOM 599 N LYS A 64 1.341 -8.695 8.478 1.00 25.00 N ATOM 600 CA LYS A 64 2.497 -8.266 9.265 1.00 25.00 C ATOM 601 C LYS A 64 2.272 -6.871 9.842 1.00 25.00 C ATOM 602 O LYS A 64 1.222 -6.260 9.631 1.00 25.00 O ATOM 603 CB LYS A 64 3.767 -8.274 8.402 1.00 25.00 C ATOM 604 CG LYS A 64 4.061 -9.705 7.944 1.00 25.00 C ATOM 605 CD LYS A 64 5.388 -9.740 7.181 1.00 25.00 C ATOM 606 CE LYS A 64 5.670 -11.169 6.714 1.00 25.00 C ATOM 607 NZ LYS A 64 6.877 -11.175 5.842 1.00 25.00 N ATOM 0 H LYS A 64 0.865 -9.519 8.845 1.00 25.00 H new ATOM 0 HA LYS A 64 2.623 -8.968 10.089 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.637 -7.623 7.537 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.610 -7.882 8.972 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.108 -10.371 8.806 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.254 -10.066 7.306 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.345 -9.068 6.324 1.00 25.00 H new ATOM 0 HD3 LYS A 64 6.197 -9.389 7.821 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.826 -11.820 7.574 1.00 25.00 H new ATOM 0 HE3 LYS A 64 4.812 -11.561 6.168 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 7.070 -12.146 5.523 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 6.711 -10.566 5.015 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 7.694 -10.817 6.377 1.00 25.00 H new ATOM 621 N GLY A 65 3.263 -6.377 10.579 1.00 25.00 N ATOM 622 CA GLY A 65 3.170 -5.057 11.196 1.00 25.00 C ATOM 623 C GLY A 65 2.983 -3.962 10.149 1.00 25.00 C ATOM 624 O GLY A 65 2.346 -2.944 10.418 1.00 25.00 O ATOM 0 H GLY A 65 4.137 -6.869 10.763 1.00 25.00 H new ATOM 0 HA2 GLY A 65 2.334 -5.039 11.896 1.00 25.00 H new ATOM 0 HA3 GLY A 65 4.073 -4.860 11.773 1.00 25.00 H new ATOM 628 N LYS A 66 3.542 -4.172 8.959 1.00 12.50 N ATOM 629 CA LYS A 66 3.423 -3.183 7.890 1.00 12.50 C ATOM 630 C LYS A 66 3.395 -3.853 6.521 1.00 12.50 C ATOM 631 O LYS A 66 3.985 -4.918 6.324 1.00 12.50 O ATOM 632 CB LYS A 66 4.605 -2.206 7.937 1.00 12.50 C ATOM 633 CG LYS A 66 4.487 -1.296 9.164 1.00 12.50 C ATOM 634 CD LYS A 66 5.475 -0.131 9.041 1.00 12.50 C ATOM 635 CE LYS A 66 6.888 -0.674 8.808 1.00 12.50 C ATOM 636 NZ LYS A 66 7.885 0.401 9.071 1.00 12.50 N ATOM 0 H LYS A 66 4.075 -5.006 8.712 1.00 12.50 H new ATOM 0 HA LYS A 66 2.488 -2.645 8.042 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.543 -2.760 7.974 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.626 -1.604 7.029 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.469 -0.915 9.249 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.692 -1.865 10.071 1.00 12.50 H new ATOM 0 HD2 LYS A 66 5.184 0.519 8.216 1.00 12.50 H new ATOM 0 HD3 LYS A 66 5.453 0.475 9.947 1.00 12.50 H new ATOM 0 HE2 LYS A 66 7.074 -1.525 9.463 1.00 12.50 H new ATOM 0 HE3 LYS A 66 6.986 -1.033 7.783 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 8.844 0.031 8.913 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 7.711 1.200 8.429 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 7.797 0.723 10.056 1.00 12.50 H new ATOM 650 N TRP A 67 2.729 -3.196 5.575 1.00 99.99 N ATOM 651 CA TRP A 67 2.646 -3.693 4.209 1.00 99.99 C ATOM 652 C TRP A 67 3.335 -2.699 3.288 1.00 99.99 C ATOM 653 O TRP A 67 3.489 -1.528 3.636 1.00 99.99 O ATOM 654 CB TRP A 67 1.181 -3.876 3.792 1.00 99.99 C ATOM 655 CG TRP A 67 1.064 -3.906 2.295 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.805 -2.829 1.519 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.198 -5.039 1.386 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.751 -3.230 0.198 1.00 99.99 N ATOM 659 CE2 TRP A 67 0.992 -4.582 0.063 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.466 -6.406 1.578 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.056 -5.445 -1.031 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.531 -7.278 0.478 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.325 -6.799 -0.823 1.00 99.99 C ATOM 0 H TRP A 67 2.238 -2.316 5.732 1.00 99.99 H new ATOM 0 HA TRP A 67 3.138 -4.663 4.142 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.789 -4.802 4.213 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.577 -3.063 4.194 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.663 -1.819 1.874 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.557 -2.603 -0.583 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.623 -6.788 2.576 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 0.899 -5.069 -2.031 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.741 -8.325 0.636 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.374 -7.476 -1.663 1.00 99.99 H new ATOM 674 N TYR A 68 3.749 -3.162 2.120 1.00 99.99 N ATOM 675 CA TYR A 68 4.421 -2.291 1.175 1.00 99.99 C ATOM 676 C TYR A 68 3.492 -1.935 0.031 1.00 99.99 C ATOM 677 O TYR A 68 2.988 -2.808 -0.671 1.00 99.99 O ATOM 678 CB TYR A 68 5.688 -2.961 0.666 1.00 99.99 C ATOM 679 CG TYR A 68 6.718 -2.884 1.766 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.461 -1.711 1.946 1.00 99.99 C ATOM 681 CD2 TYR A 68 6.914 -3.975 2.620 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.403 -1.631 2.978 1.00 99.99 C ATOM 683 CE2 TYR A 68 7.853 -3.895 3.653 1.00 99.99 C ATOM 684 CZ TYR A 68 8.598 -2.723 3.832 1.00 99.99 C ATOM 685 OH TYR A 68 9.524 -2.642 4.853 1.00 99.99 O ATOM 0 H TYR A 68 3.633 -4.126 1.807 1.00 99.99 H new ATOM 0 HA TYR A 68 4.700 -1.365 1.678 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.491 -3.999 0.398 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.050 -2.463 -0.233 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.307 -0.868 1.289 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.340 -4.879 2.481 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.979 -0.728 3.115 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.004 -4.737 4.313 1.00 99.99 H new ATOM 0 HH TYR A 68 9.535 -3.485 5.353 1.00 99.99 H new ATOM 695 N CYS A 69 3.269 -0.635 -0.115 1.00 99.99 N ATOM 696 CA CYS A 69 2.387 -0.083 -1.141 1.00 99.99 C ATOM 697 C CYS A 69 2.250 -0.974 -2.375 1.00 99.99 C ATOM 698 O CYS A 69 1.182 -1.034 -2.979 1.00 99.99 O ATOM 699 CB CYS A 69 2.896 1.293 -1.558 1.00 99.99 C ATOM 700 SG CYS A 69 4.672 1.511 -1.103 1.00 99.99 S ATOM 0 H CYS A 69 3.698 0.074 0.480 1.00 99.99 H new ATOM 0 HA CYS A 69 1.394 -0.014 -0.697 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.775 1.418 -2.634 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.297 2.067 -1.078 1.00 99.99 H new ATOM 0 HG CYS A 69 5.131 2.595 -1.654 1.00 99.99 H new ATOM 705 N SER A 70 3.322 -1.653 -2.744 1.00 99.99 N ATOM 706 CA SER A 70 3.300 -2.528 -3.910 1.00 99.99 C ATOM 707 C SER A 70 4.489 -3.474 -3.866 1.00 99.99 C ATOM 708 O SER A 70 5.472 -3.208 -3.171 1.00 99.99 O ATOM 709 CB SER A 70 3.350 -1.693 -5.193 1.00 99.99 C ATOM 710 OG SER A 70 3.223 -2.553 -6.320 1.00 99.99 O ATOM 0 H SER A 70 4.217 -1.618 -2.257 1.00 99.99 H new ATOM 0 HA SER A 70 2.378 -3.109 -3.900 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.547 -0.955 -5.192 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.289 -1.142 -5.246 1.00 99.99 H new ATOM 0 HG SER A 70 3.253 -2.021 -7.142 1.00 99.99 H new ATOM 716 N LYS A 71 4.407 -4.574 -4.615 1.00 99.99 N ATOM 717 CA LYS A 71 5.502 -5.537 -4.650 1.00 99.99 C ATOM 718 C LYS A 71 6.813 -4.802 -4.905 1.00 99.99 C ATOM 719 O LYS A 71 7.893 -5.285 -4.561 1.00 99.99 O ATOM 720 CB LYS A 71 5.258 -6.580 -5.744 1.00 99.99 C ATOM 721 CG LYS A 71 4.021 -7.412 -5.386 1.00 99.99 C ATOM 722 CD LYS A 71 3.973 -8.668 -6.259 1.00 99.99 C ATOM 723 CE LYS A 71 2.687 -9.446 -5.967 1.00 99.99 C ATOM 724 NZ LYS A 71 2.888 -10.881 -6.312 1.00 99.99 N ATOM 0 H LYS A 71 3.605 -4.816 -5.197 1.00 99.99 H new ATOM 0 HA LYS A 71 5.558 -6.052 -3.691 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.113 -6.088 -6.706 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.129 -7.228 -5.845 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.051 -7.691 -4.333 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.118 -6.820 -5.534 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.012 -8.393 -7.313 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.842 -9.295 -6.061 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.420 -9.347 -4.915 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.860 -9.034 -6.545 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.015 -11.411 -6.114 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 3.123 -10.966 -7.321 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.666 -11.270 -5.741 1.00 99.99 H new ATOM 738 N ASP A 72 6.691 -3.610 -5.489 1.00 99.99 N ATOM 739 CA ASP A 72 7.843 -2.768 -5.772 1.00 99.99 C ATOM 740 C ASP A 72 8.090 -1.827 -4.595 1.00 99.99 C ATOM 741 O ASP A 72 9.216 -1.695 -4.132 1.00 99.99 O ATOM 742 CB ASP A 72 7.600 -1.950 -7.045 1.00 99.99 C ATOM 743 CG ASP A 72 7.458 -2.872 -8.258 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.009 -3.961 -8.224 1.00 99.99 O ATOM 745 OD2 ASP A 72 6.803 -2.470 -9.206 1.00 99.99 O ATOM 0 H ASP A 72 5.798 -3.208 -5.775 1.00 99.99 H new ATOM 0 HA ASP A 72 8.718 -3.401 -5.921 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.698 -1.349 -6.931 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.427 -1.258 -7.202 1.00 99.99 H new ATOM 750 N CYS A 73 7.021 -1.191 -4.108 1.00 12.50 N ATOM 751 CA CYS A 73 7.117 -0.273 -2.967 1.00 12.50 C ATOM 752 C CYS A 73 8.091 -0.842 -1.924 1.00 12.50 C ATOM 753 O CYS A 73 8.863 -0.103 -1.318 1.00 12.50 O ATOM 754 CB CYS A 73 5.717 -0.094 -2.361 1.00 12.50 C ATOM 755 SG CYS A 73 5.506 1.549 -1.504 1.00 12.50 S ATOM 0 H CYS A 73 6.079 -1.294 -4.485 1.00 12.50 H new ATOM 0 HA CYS A 73 7.495 0.696 -3.293 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.970 -0.186 -3.150 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.529 -0.897 -1.649 1.00 12.50 H new ATOM 0 HG CYS A 73 4.606 1.440 -0.572 1.00 12.50 H new ATOM 760 N LYS A 74 8.068 -2.170 -1.745 1.00 12.50 N ATOM 761 CA LYS A 74 8.975 -2.824 -0.797 1.00 12.50 C ATOM 762 C LYS A 74 10.356 -2.987 -1.430 1.00 12.50 C ATOM 763 O LYS A 74 11.379 -2.760 -0.781 1.00 12.50 O ATOM 764 CB LYS A 74 8.404 -4.191 -0.350 1.00 16.66 C ATOM 765 CG LYS A 74 9.123 -5.371 -1.031 1.00 16.66 C ATOM 766 CD LYS A 74 10.385 -5.745 -0.239 1.00 50.00 C ATOM 767 CE LYS A 74 10.940 -7.077 -0.752 1.00 50.00 C ATOM 768 NZ LYS A 74 10.093 -8.195 -0.248 1.00 50.00 N ATOM 0 H LYS A 74 7.439 -2.804 -2.238 1.00 12.50 H new ATOM 0 HA LYS A 74 9.071 -2.199 0.091 1.00 12.50 H new ATOM 0 HB2 LYS A 74 8.497 -4.286 0.732 1.00 16.66 H new ATOM 0 HB3 LYS A 74 7.340 -4.232 -0.583 1.00 16.66 H new ATOM 0 HG2 LYS A 74 8.454 -6.229 -1.091 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.391 -5.103 -2.053 1.00 16.66 H new ATOM 0 HD2 LYS A 74 11.137 -4.962 -0.343 1.00 50.00 H new ATOM 0 HD3 LYS A 74 10.150 -5.822 0.823 1.00 50.00 H new ATOM 0 HE2 LYS A 74 10.956 -7.081 -1.842 1.00 50.00 H new ATOM 0 HE3 LYS A 74 11.969 -7.207 -0.418 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 10.604 -9.094 -0.358 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 9.877 -8.041 0.758 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 9.207 -8.231 -0.791 1.00 50.00 H new ATOM 782 N GLU A 75 10.370 -3.368 -2.705 1.00 12.50 N ATOM 783 CA GLU A 75 11.618 -3.549 -3.432 1.00 12.50 C ATOM 784 C GLU A 75 12.324 -2.208 -3.600 1.00 12.50 C ATOM 785 O GLU A 75 13.543 -2.153 -3.747 1.00 12.50 O ATOM 786 CB GLU A 75 11.335 -4.168 -4.805 1.00 50.00 C ATOM 787 CG GLU A 75 12.638 -4.695 -5.418 1.00 50.00 C ATOM 788 CD GLU A 75 12.375 -5.321 -6.790 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.232 -5.311 -7.226 1.00 50.00 O ATOM 790 OE2 GLU A 75 13.323 -5.803 -7.388 1.00 50.00 O ATOM 0 H GLU A 75 9.531 -3.557 -3.253 1.00 12.50 H new ATOM 0 HA GLU A 75 12.265 -4.219 -2.866 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.615 -4.980 -4.706 1.00 50.00 H new ATOM 0 HB3 GLU A 75 10.888 -3.424 -5.464 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.355 -3.880 -5.516 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.085 -5.435 -4.754 1.00 50.00 H new ATOM 797 N ILE A 76 11.545 -1.130 -3.558 1.00 16.66 N ATOM 798 CA ILE A 76 12.097 0.213 -3.684 1.00 16.66 C ATOM 799 C ILE A 76 12.755 0.606 -2.362 1.00 16.66 C ATOM 800 O ILE A 76 13.683 1.415 -2.332 1.00 16.66 O ATOM 801 CB ILE A 76 10.983 1.211 -4.049 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.324 0.785 -5.369 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.573 2.615 -4.221 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.914 1.380 -5.465 1.00 50.00 C ATOM 0 H ILE A 76 10.533 -1.162 -3.438 1.00 16.66 H new ATOM 0 HA ILE A 76 12.844 0.231 -4.478 1.00 16.66 H new ATOM 0 HB ILE A 76 10.243 1.221 -3.249 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.928 1.121 -6.212 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.274 -0.302 -5.426 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.778 3.315 -4.479 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.044 2.928 -3.289 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.317 2.602 -5.017 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.453 1.074 -6.404 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.311 1.022 -4.631 1.00 50.00 H new ATOM 0 HD13 ILE A 76 8.975 2.468 -5.429 1.00 50.00 H new ATOM 816 N ALA A 77 12.274 0.001 -1.274 1.00 50.00 N ATOM 817 CA ALA A 77 12.822 0.261 0.053 1.00 50.00 C ATOM 818 C ALA A 77 14.160 -0.455 0.214 1.00 50.00 C ATOM 819 O ALA A 77 15.186 0.172 0.482 1.00 50.00 O ATOM 820 CB ALA A 77 11.847 -0.230 1.130 1.00 50.00 C ATOM 0 H ALA A 77 11.507 -0.671 -1.289 1.00 50.00 H new ATOM 0 HA ALA A 77 12.971 1.335 0.166 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.265 -0.032 2.117 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.897 0.294 1.026 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.685 -1.302 1.013 1.00 50.00 H new ATOM 826 N ASN A 78 14.135 -1.775 0.039 1.00 50.00 N ATOM 827 CA ASN A 78 15.345 -2.583 0.155 1.00 50.00 C ATOM 828 C ASN A 78 16.202 -2.439 -1.100 1.00 50.00 C ATOM 829 O ASN A 78 17.364 -2.846 -1.116 1.00 50.00 O ATOM 830 CB ASN A 78 14.973 -4.055 0.357 1.00 50.00 C ATOM 831 CG ASN A 78 14.055 -4.207 1.569 1.00 50.00 C ATOM 832 OD1 ASN A 78 14.090 -3.386 2.485 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.232 -5.218 1.628 1.00 50.00 N ATOM 0 H ASN A 78 13.292 -2.305 -0.183 1.00 50.00 H new ATOM 0 HA ASN A 78 15.916 -2.233 1.015 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.476 -4.438 -0.535 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.876 -4.649 0.499 1.00 50.00 H new ATOM 0 HD21 ASN A 78 12.617 -5.328 2.434 1.00 50.00 H new ATOM 0 HD22 ASN A 78 13.204 -5.898 0.868 1.00 50.00 H new