USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 566 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 ASN :FLIP amide:sc= 1.08 F(o=-0.38,f=1.1) USER MOD Single : A 18 CYS SG : rot -93:sc= -1.8 USER MOD Single : A 21 LYS NZ :NH3+ 148:sc= -0.0973 (180deg=-2.09!) USER MOD Single : A 22 ASN : amide:sc= -0.257 X(o=-0.26,f=-0.59) USER MOD Single : A 25 MET CE :methyl 152:sc= -1.71 (180deg=-3.66!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.1 X(o=-0.1,f=-0.082) USER MOD Single : A 40 LYS NZ :NH3+ -176:sc= 1.28 (180deg=1.14) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0.014) USER MOD Single : A 50 THR OG1 : rot -46:sc= 0.826 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -164:sc= 1.02 USER MOD Single : A 59 CYS SG : rot 18:sc= -1.15 USER MOD Single : A 64 MET CE :methyl -177:sc= -0.179 (180deg=-0.192) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ -107:sc= -0.527 (180deg=-2.45!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot -33:sc= 1.14 USER MOD Single : A 83 ASN :FLIP amide:sc= -0.0733 F(o=-1.5!,f=-0.073) USER MOD Single : A 84 LYS NZ :NH3+ -164:sc= -0.0462 (180deg=-0.324) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 15 -5.523 6.218 4.122 1.00 0.92 N ATOM 2 CA ASN A 15 -6.399 5.323 4.919 1.00 0.85 C ATOM 3 C ASN A 15 -7.840 5.824 4.937 1.00 0.80 C ATOM 4 O ASN A 15 -8.759 5.053 5.206 1.00 0.75 O ATOM 5 CB ASN A 15 -5.879 5.182 6.358 1.00 0.93 C ATOM 6 CG ASN A 15 -5.817 6.503 7.102 1.00 1.63 C ATOM 7 OD1 ASN A 15 -6.037 6.461 8.405 1.00 2.49 O flip ATOM 8 ND2 ASN A 15 -5.580 7.554 6.509 1.00 1.95 N flip ATOM 0 HA ASN A 15 -6.380 4.344 4.439 1.00 0.85 H new ATOM 0 HB2 ASN A 15 -6.524 4.494 6.905 1.00 0.93 H new ATOM 0 HB3 ASN A 15 -4.884 4.737 6.336 1.00 0.93 H new ATOM 0 HD21 ASN A 15 -5.415 7.546 5.502 1.00 1.95 H new ATOM 0 HD22 ASN A 15 -5.548 8.434 7.024 1.00 1.95 H new ATOM 17 N ASP A 16 -8.039 7.104 4.619 1.00 0.85 N ATOM 18 CA ASP A 16 -9.364 7.724 4.675 1.00 0.87 C ATOM 19 C ASP A 16 -10.360 7.008 3.778 1.00 0.75 C ATOM 20 O ASP A 16 -11.471 6.697 4.200 1.00 0.74 O ATOM 21 CB ASP A 16 -9.284 9.189 4.258 1.00 1.00 C ATOM 22 CG ASP A 16 -10.643 9.857 4.243 1.00 1.63 C ATOM 23 OD1 ASP A 16 -11.232 10.040 5.327 1.00 1.81 O ATOM 24 OD2 ASP A 16 -11.125 10.207 3.147 1.00 2.46 O ATOM 0 H ASP A 16 -7.295 7.734 4.319 1.00 0.85 H new ATOM 0 HA ASP A 16 -9.709 7.649 5.706 1.00 0.87 H new ATOM 0 HB2 ASP A 16 -8.626 9.724 4.943 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -8.836 9.258 3.267 1.00 1.00 H new ATOM 29 N ILE A 17 -9.943 6.731 2.550 1.00 0.70 N ATOM 30 CA ILE A 17 -10.814 6.085 1.573 1.00 0.64 C ATOM 31 C ILE A 17 -11.253 4.711 2.068 1.00 0.57 C ATOM 32 O ILE A 17 -12.438 4.384 2.053 1.00 0.57 O ATOM 33 CB ILE A 17 -10.141 5.950 0.183 1.00 0.65 C ATOM 34 CG1 ILE A 17 -10.024 7.317 -0.492 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.927 4.998 -0.712 1.00 0.65 C ATOM 36 CD1 ILE A 17 -8.987 8.222 0.126 1.00 0.80 C ATOM 0 H ILE A 17 -9.007 6.943 2.205 1.00 0.70 H new ATOM 0 HA ILE A 17 -11.688 6.727 1.459 1.00 0.64 H new ATOM 0 HB ILE A 17 -9.142 5.542 0.334 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -9.782 7.171 -1.545 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.994 7.814 -0.453 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -10.435 4.920 -1.681 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.970 4.013 -0.247 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.939 5.379 -0.849 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.966 9.171 -0.410 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -9.237 8.401 1.172 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -8.007 7.749 0.063 1.00 0.80 H new ATOM 48 N CYS A 18 -10.293 3.930 2.546 1.00 0.55 N ATOM 49 CA CYS A 18 -10.569 2.590 3.047 1.00 0.51 C ATOM 50 C CYS A 18 -11.475 2.660 4.272 1.00 0.53 C ATOM 51 O CYS A 18 -12.455 1.922 4.388 1.00 0.51 O ATOM 52 CB CYS A 18 -9.251 1.891 3.398 1.00 0.52 C ATOM 53 SG CYS A 18 -9.434 0.235 4.092 1.00 1.35 S ATOM 0 H CYS A 18 -9.312 4.203 2.597 1.00 0.55 H new ATOM 0 HA CYS A 18 -11.081 2.017 2.273 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.639 1.827 2.498 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.706 2.510 4.111 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.469 0.310 5.389 1.00 1.35 H new ATOM 59 N LEU A 19 -11.138 3.573 5.168 1.00 0.58 N ATOM 60 CA LEU A 19 -11.882 3.781 6.400 1.00 0.63 C ATOM 61 C LEU A 19 -13.317 4.193 6.103 1.00 0.63 C ATOM 62 O LEU A 19 -14.267 3.705 6.719 1.00 0.63 O ATOM 63 CB LEU A 19 -11.199 4.876 7.199 1.00 0.72 C ATOM 64 CG LEU A 19 -11.727 5.098 8.617 1.00 0.83 C ATOM 65 CD1 LEU A 19 -11.474 3.875 9.486 1.00 1.14 C ATOM 66 CD2 LEU A 19 -11.086 6.333 9.227 1.00 1.16 C ATOM 0 H LEU A 19 -10.336 4.194 5.061 1.00 0.58 H new ATOM 0 HA LEU A 19 -11.903 2.850 6.966 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.136 4.645 7.260 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.290 5.812 6.648 1.00 0.72 H new ATOM 0 HG LEU A 19 -12.804 5.255 8.565 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -11.858 4.056 10.490 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -11.980 3.011 9.055 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -10.403 3.680 9.537 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -11.470 6.481 10.236 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.005 6.200 9.265 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -11.323 7.205 8.617 1.00 1.16 H new ATOM 78 N ARG A 20 -13.451 5.101 5.155 1.00 0.64 N ATOM 79 CA ARG A 20 -14.748 5.657 4.781 1.00 0.65 C ATOM 80 C ARG A 20 -15.650 4.588 4.177 1.00 0.58 C ATOM 81 O ARG A 20 -16.866 4.607 4.368 1.00 0.60 O ATOM 82 CB ARG A 20 -14.565 6.796 3.781 1.00 0.69 C ATOM 83 CG ARG A 20 -15.787 7.680 3.657 1.00 0.82 C ATOM 84 CD ARG A 20 -16.000 8.508 4.911 1.00 1.37 C ATOM 85 NE ARG A 20 -17.123 9.431 4.778 1.00 2.06 N ATOM 86 CZ ARG A 20 -17.262 10.540 5.503 1.00 2.90 C ATOM 87 NH1 ARG A 20 -16.352 10.858 6.415 1.00 3.23 N ATOM 88 NH2 ARG A 20 -18.312 11.328 5.317 1.00 3.84 N ATOM 0 H ARG A 20 -12.668 5.477 4.620 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.221 6.040 5.685 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -13.713 7.405 4.085 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.326 6.378 2.803 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -15.674 8.341 2.797 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.667 7.064 3.472 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -16.176 7.844 5.757 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -15.093 9.071 5.131 1.00 1.37 H new ATOM 0 HE ARG A 20 -17.844 9.214 4.090 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -15.544 10.253 6.562 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -16.460 11.708 6.969 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -19.014 11.085 4.618 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -18.417 12.177 5.873 1.00 3.84 H new ATOM 102 N LYS A 21 -15.044 3.647 3.463 1.00 0.51 N ATOM 103 CA LYS A 21 -15.780 2.568 2.813 1.00 0.46 C ATOM 104 C LYS A 21 -16.262 1.532 3.821 1.00 0.45 C ATOM 105 O LYS A 21 -16.841 0.513 3.446 1.00 0.44 O ATOM 106 CB LYS A 21 -14.892 1.894 1.776 1.00 0.41 C ATOM 107 CG LYS A 21 -14.639 2.744 0.549 1.00 0.52 C ATOM 108 CD LYS A 21 -15.929 3.092 -0.172 1.00 0.72 C ATOM 109 CE LYS A 21 -16.361 2.009 -1.150 1.00 0.72 C ATOM 110 NZ LYS A 21 -16.819 0.768 -0.470 1.00 1.10 N ATOM 0 H LYS A 21 -14.035 3.609 3.318 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.655 3.002 2.330 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.937 1.643 2.237 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -15.354 0.956 1.469 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.127 3.661 0.841 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -13.975 2.211 -0.131 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.720 3.251 0.561 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -15.799 4.031 -0.709 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -17.166 2.392 -1.777 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -15.528 1.769 -1.811 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -17.560 0.313 -1.041 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -16.016 0.116 -0.360 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -17.202 1.007 0.467 1.00 1.10 H new ATOM 124 N ASN A 22 -15.992 1.801 5.091 1.00 0.48 N ATOM 125 CA ASN A 22 -16.394 0.934 6.192 1.00 0.50 C ATOM 126 C ASN A 22 -15.627 -0.387 6.124 1.00 0.42 C ATOM 127 O ASN A 22 -16.113 -1.444 6.528 1.00 0.49 O ATOM 128 CB ASN A 22 -17.916 0.713 6.175 1.00 0.59 C ATOM 129 CG ASN A 22 -18.448 0.106 7.460 1.00 1.08 C ATOM 130 OD1 ASN A 22 -18.571 -1.111 7.586 1.00 1.55 O ATOM 131 ND2 ASN A 22 -18.780 0.954 8.417 1.00 1.92 N ATOM 0 H ASN A 22 -15.484 2.634 5.389 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.146 1.416 7.138 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -18.413 1.667 5.999 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.172 0.061 5.340 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.154 0.606 9.300 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -18.663 1.957 8.273 1.00 1.92 H new ATOM 138 N TRP A 23 -14.418 -0.314 5.596 1.00 0.35 N ATOM 139 CA TRP A 23 -13.523 -1.455 5.577 1.00 0.29 C ATOM 140 C TRP A 23 -12.622 -1.401 6.803 1.00 0.34 C ATOM 141 O TRP A 23 -12.475 -0.340 7.418 1.00 0.40 O ATOM 142 CB TRP A 23 -12.655 -1.451 4.315 1.00 0.26 C ATOM 143 CG TRP A 23 -13.412 -1.529 3.022 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.581 -2.192 2.774 1.00 0.25 C ATOM 145 CD2 TRP A 23 -13.017 -0.941 1.782 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.936 -2.035 1.452 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.987 -1.277 0.824 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.934 -0.155 1.394 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.900 -0.856 -0.500 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.850 0.263 0.084 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.825 -0.089 -0.850 1.00 0.31 C ATOM 0 H TRP A 23 -14.033 0.530 5.172 1.00 0.35 H new ATOM 0 HA TRP A 23 -14.121 -2.366 5.583 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -12.052 -0.543 4.311 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.964 -2.293 4.365 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -15.143 -2.755 3.505 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.772 -2.422 1.013 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -11.173 0.122 2.108 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.655 -1.126 -1.224 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -11.015 0.874 -0.225 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.728 0.252 -1.870 1.00 0.31 H new ATOM 162 N PRO A 24 -12.019 -2.532 7.190 1.00 0.34 N ATOM 163 CA PRO A 24 -11.020 -2.556 8.257 1.00 0.40 C ATOM 164 C PRO A 24 -9.729 -1.867 7.817 1.00 0.39 C ATOM 165 O PRO A 24 -9.670 -1.283 6.734 1.00 0.41 O ATOM 166 CB PRO A 24 -10.788 -4.046 8.504 1.00 0.43 C ATOM 167 CG PRO A 24 -11.170 -4.709 7.227 1.00 0.44 C ATOM 168 CD PRO A 24 -12.268 -3.873 6.630 1.00 0.34 C ATOM 0 HA PRO A 24 -11.347 -2.026 9.151 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.747 -4.247 8.758 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.394 -4.408 9.334 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -10.317 -4.771 6.551 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.511 -5.729 7.405 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -12.223 -3.868 5.541 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -13.254 -4.247 6.906 1.00 0.34 H new ATOM 176 N MET A 25 -8.692 -1.934 8.634 1.00 0.47 N ATOM 177 CA MET A 25 -7.423 -1.324 8.279 1.00 0.47 C ATOM 178 C MET A 25 -6.713 -2.184 7.239 1.00 0.38 C ATOM 179 O MET A 25 -6.841 -3.409 7.251 1.00 0.44 O ATOM 180 CB MET A 25 -6.552 -1.160 9.523 1.00 0.61 C ATOM 181 CG MET A 25 -7.188 -0.315 10.620 1.00 0.70 C ATOM 182 SD MET A 25 -6.974 1.470 10.395 1.00 0.90 S ATOM 183 CE MET A 25 -8.127 1.836 9.069 1.00 1.00 C ATOM 0 H MET A 25 -8.703 -2.401 9.541 1.00 0.47 H new ATOM 0 HA MET A 25 -7.605 -0.337 7.855 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.323 -2.147 9.926 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.604 -0.706 9.233 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.254 -0.540 10.665 1.00 0.70 H new ATOM 0 HG3 MET A 25 -6.760 -0.603 11.580 1.00 0.70 H new ATOM 0 HE1 MET A 25 -8.469 2.867 9.158 1.00 1.00 H new ATOM 0 HE2 MET A 25 -7.631 1.700 8.108 1.00 1.00 H new ATOM 0 HE3 MET A 25 -8.982 1.163 9.135 1.00 1.00 H new ATOM 193 N PRO A 26 -5.978 -1.560 6.309 1.00 0.32 N ATOM 194 CA PRO A 26 -5.275 -2.281 5.250 1.00 0.25 C ATOM 195 C PRO A 26 -4.026 -2.988 5.759 1.00 0.23 C ATOM 196 O PRO A 26 -3.538 -2.715 6.856 1.00 0.27 O ATOM 197 CB PRO A 26 -4.870 -1.192 4.254 1.00 0.30 C ATOM 198 CG PRO A 26 -5.495 0.077 4.740 1.00 0.46 C ATOM 199 CD PRO A 26 -5.766 -0.112 6.203 1.00 0.44 C ATOM 0 HA PRO A 26 -5.908 -3.058 4.822 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.785 -1.096 4.203 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -5.216 -1.436 3.250 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -4.830 0.924 4.576 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.418 0.287 4.199 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -4.928 0.220 6.816 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -6.641 0.450 6.528 1.00 0.44 H new ATOM 207 N SER A 27 -3.512 -3.882 4.935 1.00 0.20 N ATOM 208 CA SER A 27 -2.301 -4.623 5.245 1.00 0.20 C ATOM 209 C SER A 27 -1.082 -3.808 4.854 1.00 0.17 C ATOM 210 O SER A 27 -1.105 -3.111 3.840 1.00 0.17 O ATOM 211 CB SER A 27 -2.309 -5.942 4.483 1.00 0.25 C ATOM 212 OG SER A 27 -1.215 -6.765 4.845 1.00 0.30 O ATOM 0 H SER A 27 -3.922 -4.116 4.031 1.00 0.20 H new ATOM 0 HA SER A 27 -2.262 -4.823 6.316 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.242 -6.470 4.680 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.275 -5.743 3.412 1.00 0.25 H new ATOM 0 HG SER A 27 -1.254 -7.603 4.338 1.00 0.30 H new ATOM 218 N TYR A 28 -0.014 -3.909 5.632 1.00 0.17 N ATOM 219 CA TYR A 28 1.195 -3.146 5.366 1.00 0.17 C ATOM 220 C TYR A 28 2.414 -3.990 5.722 1.00 0.20 C ATOM 221 O TYR A 28 2.680 -4.239 6.899 1.00 0.25 O ATOM 222 CB TYR A 28 1.220 -1.841 6.173 1.00 0.20 C ATOM 223 CG TYR A 28 0.291 -0.760 5.659 1.00 0.19 C ATOM 224 CD1 TYR A 28 0.711 0.139 4.685 1.00 0.22 C ATOM 225 CD2 TYR A 28 -0.995 -0.623 6.161 1.00 0.20 C ATOM 226 CE1 TYR A 28 -0.120 1.139 4.227 1.00 0.25 C ATOM 227 CE2 TYR A 28 -1.837 0.373 5.703 1.00 0.23 C ATOM 228 CZ TYR A 28 -1.393 1.251 4.739 1.00 0.25 C ATOM 229 OH TYR A 28 -2.223 2.251 4.291 1.00 0.30 O ATOM 0 H TYR A 28 0.039 -4.512 6.453 1.00 0.17 H new ATOM 0 HA TYR A 28 1.213 -2.890 4.307 1.00 0.17 H new ATOM 0 HB2 TYR A 28 0.958 -2.064 7.207 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.239 -1.453 6.179 1.00 0.20 H new ATOM 0 HD1 TYR A 28 1.708 0.052 4.279 1.00 0.22 H new ATOM 0 HD2 TYR A 28 -1.344 -1.305 6.922 1.00 0.20 H new ATOM 0 HE1 TYR A 28 0.225 1.830 3.472 1.00 0.25 H new ATOM 0 HE2 TYR A 28 -2.838 0.462 6.099 1.00 0.23 H new ATOM 0 HH TYR A 28 -2.002 2.468 3.361 1.00 0.30 H new ATOM 239 N ARG A 29 3.163 -4.422 4.714 1.00 0.23 N ATOM 240 CA ARG A 29 4.303 -5.303 4.930 1.00 0.33 C ATOM 241 C ARG A 29 5.348 -5.119 3.833 1.00 0.24 C ATOM 242 O ARG A 29 5.031 -5.156 2.644 1.00 0.22 O ATOM 243 CB ARG A 29 3.833 -6.760 4.993 1.00 0.50 C ATOM 244 CG ARG A 29 2.847 -7.133 3.895 1.00 1.34 C ATOM 245 CD ARG A 29 2.343 -8.557 4.054 1.00 1.55 C ATOM 246 NE ARG A 29 3.401 -9.542 3.831 1.00 2.13 N ATOM 247 CZ ARG A 29 3.195 -10.857 3.776 1.00 2.75 C ATOM 248 NH1 ARG A 29 1.976 -11.351 3.967 1.00 2.84 N ATOM 249 NH2 ARG A 29 4.208 -11.678 3.529 1.00 3.69 N ATOM 0 H ARG A 29 3.000 -4.176 3.738 1.00 0.23 H new ATOM 0 HA ARG A 29 4.769 -5.043 5.881 1.00 0.33 H new ATOM 0 HB2 ARG A 29 4.701 -7.416 4.927 1.00 0.50 H new ATOM 0 HB3 ARG A 29 3.369 -6.941 5.963 1.00 0.50 H new ATOM 0 HG2 ARG A 29 2.003 -6.444 3.914 1.00 1.34 H new ATOM 0 HG3 ARG A 29 3.326 -7.023 2.922 1.00 1.34 H new ATOM 0 HD2 ARG A 29 1.933 -8.686 5.056 1.00 1.55 H new ATOM 0 HD3 ARG A 29 1.529 -8.734 3.351 1.00 1.55 H new ATOM 0 HE ARG A 29 4.355 -9.201 3.710 1.00 2.13 H new ATOM 0 HH11 ARG A 29 1.195 -10.723 4.156 1.00 2.84 H new ATOM 0 HH12 ARG A 29 1.821 -12.358 3.924 1.00 2.84 H new ATOM 0 HH21 ARG A 29 5.145 -11.302 3.381 1.00 3.69 H new ATOM 0 HH22 ARG A 29 4.050 -12.685 3.487 1.00 3.69 H new ATOM 263 N CYS A 30 6.591 -4.909 4.247 1.00 0.31 N ATOM 264 CA CYS A 30 7.683 -4.647 3.317 1.00 0.31 C ATOM 265 C CYS A 30 7.968 -5.860 2.444 1.00 0.27 C ATOM 266 O CYS A 30 8.208 -6.962 2.943 1.00 0.30 O ATOM 267 CB CYS A 30 8.945 -4.249 4.083 1.00 0.45 C ATOM 268 SG CYS A 30 8.758 -2.749 5.071 1.00 1.53 S ATOM 0 H CYS A 30 6.870 -4.915 5.228 1.00 0.31 H new ATOM 0 HA CYS A 30 7.380 -3.825 2.669 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.235 -5.070 4.738 1.00 0.45 H new ATOM 0 HB3 CYS A 30 9.759 -4.105 3.373 1.00 0.45 H new ATOM 0 HG CYS A 30 9.875 -2.492 5.685 1.00 1.53 H new ATOM 274 N VAL A 31 7.932 -5.651 1.138 1.00 0.26 N ATOM 275 CA VAL A 31 8.206 -6.715 0.189 1.00 0.28 C ATOM 276 C VAL A 31 9.705 -6.843 -0.042 1.00 0.27 C ATOM 277 O VAL A 31 10.232 -7.948 -0.178 1.00 0.32 O ATOM 278 CB VAL A 31 7.504 -6.466 -1.161 1.00 0.34 C ATOM 279 CG1 VAL A 31 7.751 -7.626 -2.113 1.00 1.15 C ATOM 280 CG2 VAL A 31 6.013 -6.246 -0.960 1.00 1.15 C ATOM 0 H VAL A 31 7.715 -4.751 0.711 1.00 0.26 H new ATOM 0 HA VAL A 31 7.817 -7.640 0.615 1.00 0.28 H new ATOM 0 HB VAL A 31 7.924 -5.563 -1.603 1.00 0.34 H new ATOM 0 HG11 VAL A 31 7.248 -7.433 -3.060 1.00 1.15 H new ATOM 0 HG12 VAL A 31 8.822 -7.733 -2.286 1.00 1.15 H new ATOM 0 HG13 VAL A 31 7.360 -8.545 -1.676 1.00 1.15 H new ATOM 0 HG21 VAL A 31 5.537 -6.072 -1.925 1.00 1.15 H new ATOM 0 HG22 VAL A 31 5.575 -7.128 -0.493 1.00 1.15 H new ATOM 0 HG23 VAL A 31 5.856 -5.380 -0.317 1.00 1.15 H new ATOM 290 N LYS A 32 10.394 -5.708 -0.075 1.00 0.24 N ATOM 291 CA LYS A 32 11.828 -5.701 -0.303 1.00 0.26 C ATOM 292 C LYS A 32 12.534 -4.747 0.656 1.00 0.31 C ATOM 293 O LYS A 32 12.129 -3.594 0.823 1.00 0.31 O ATOM 294 CB LYS A 32 12.130 -5.293 -1.747 1.00 0.30 C ATOM 295 CG LYS A 32 13.610 -5.293 -2.094 1.00 0.61 C ATOM 296 CD LYS A 32 13.842 -4.868 -3.533 1.00 1.14 C ATOM 297 CE LYS A 32 15.323 -4.826 -3.872 1.00 1.37 C ATOM 298 NZ LYS A 32 15.553 -4.484 -5.301 1.00 2.25 N ATOM 0 H LYS A 32 9.981 -4.784 0.053 1.00 0.24 H new ATOM 0 HA LYS A 32 12.200 -6.710 -0.123 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.609 -5.972 -2.422 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.726 -4.296 -1.924 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.142 -4.618 -1.424 1.00 0.61 H new ATOM 0 HG3 LYS A 32 14.022 -6.290 -1.937 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.334 -5.561 -4.204 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.402 -3.884 -3.698 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.820 -4.092 -3.238 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.774 -5.794 -3.653 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 16.575 -4.465 -5.493 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.100 -5.198 -5.906 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 15.145 -3.549 -5.504 1.00 2.25 H new ATOM 312 N GLU A 33 13.588 -5.255 1.272 1.00 0.52 N ATOM 313 CA GLU A 33 14.464 -4.470 2.133 1.00 0.65 C ATOM 314 C GLU A 33 15.708 -4.080 1.344 1.00 0.98 C ATOM 315 O GLU A 33 16.100 -4.787 0.412 1.00 1.39 O ATOM 316 CB GLU A 33 14.851 -5.303 3.364 1.00 1.01 C ATOM 317 CG GLU A 33 15.910 -4.666 4.256 1.00 1.34 C ATOM 318 CD GLU A 33 15.422 -3.432 4.980 1.00 1.80 C ATOM 319 OE1 GLU A 33 14.491 -3.546 5.804 1.00 1.99 O ATOM 320 OE2 GLU A 33 15.985 -2.345 4.749 1.00 2.60 O ATOM 0 H GLU A 33 13.865 -6.233 1.189 1.00 0.52 H new ATOM 0 HA GLU A 33 13.953 -3.568 2.469 1.00 0.65 H new ATOM 0 HB2 GLU A 33 13.956 -5.485 3.959 1.00 1.01 H new ATOM 0 HB3 GLU A 33 15.214 -6.275 3.029 1.00 1.01 H new ATOM 0 HG2 GLU A 33 16.246 -5.399 4.989 1.00 1.34 H new ATOM 0 HG3 GLU A 33 16.776 -4.403 3.648 1.00 1.34 H new ATOM 327 N GLY A 34 16.323 -2.964 1.705 1.00 1.02 N ATOM 328 CA GLY A 34 17.454 -2.483 0.955 1.00 1.52 C ATOM 329 C GLY A 34 18.757 -3.115 1.394 1.00 1.29 C ATOM 330 O GLY A 34 18.841 -3.695 2.476 1.00 1.69 O ATOM 0 H GLY A 34 16.057 -2.387 2.503 1.00 1.02 H new ATOM 0 HA2 GLY A 34 17.295 -2.686 -0.104 1.00 1.52 H new ATOM 0 HA3 GLY A 34 17.524 -1.401 1.065 1.00 1.52 H new ATOM 334 N GLY A 35 19.772 -2.991 0.550 1.00 1.53 N ATOM 335 CA GLY A 35 21.074 -3.561 0.836 1.00 1.64 C ATOM 336 C GLY A 35 21.866 -2.755 1.847 1.00 1.92 C ATOM 337 O GLY A 35 21.308 -2.223 2.801 1.00 2.13 O ATOM 0 H GLY A 35 19.715 -2.498 -0.341 1.00 1.53 H new ATOM 0 HA2 GLY A 35 20.945 -4.577 1.210 1.00 1.64 H new ATOM 0 HA3 GLY A 35 21.644 -3.632 -0.090 1.00 1.64 H new ATOM 341 N PRO A 36 23.186 -2.662 1.646 1.00 2.06 N ATOM 342 CA PRO A 36 24.101 -1.941 2.542 1.00 2.40 C ATOM 343 C PRO A 36 23.636 -0.514 2.856 1.00 2.43 C ATOM 344 O PRO A 36 23.166 -0.235 3.957 1.00 3.00 O ATOM 345 CB PRO A 36 25.410 -1.937 1.749 1.00 2.51 C ATOM 346 CG PRO A 36 25.337 -3.167 0.919 1.00 2.43 C ATOM 347 CD PRO A 36 23.897 -3.294 0.525 1.00 2.06 C ATOM 0 HA PRO A 36 24.176 -2.411 3.522 1.00 2.40 H new ATOM 0 HB2 PRO A 36 25.498 -1.044 1.130 1.00 2.51 H new ATOM 0 HB3 PRO A 36 26.276 -1.954 2.410 1.00 2.51 H new ATOM 0 HG2 PRO A 36 25.979 -3.088 0.042 1.00 2.43 H new ATOM 0 HG3 PRO A 36 25.670 -4.040 1.480 1.00 2.43 H new ATOM 0 HD2 PRO A 36 23.691 -2.789 -0.419 1.00 2.06 H new ATOM 0 HD3 PRO A 36 23.604 -4.336 0.399 1.00 2.06 H new ATOM 355 N ALA A 37 23.772 0.385 1.890 1.00 2.18 N ATOM 356 CA ALA A 37 23.297 1.757 2.045 1.00 2.20 C ATOM 357 C ALA A 37 23.036 2.375 0.682 1.00 1.91 C ATOM 358 O ALA A 37 22.077 3.122 0.498 1.00 1.86 O ATOM 359 CB ALA A 37 24.294 2.598 2.830 1.00 2.61 C ATOM 0 H ALA A 37 24.208 0.190 0.989 1.00 2.18 H new ATOM 0 HA ALA A 37 22.364 1.734 2.608 1.00 2.20 H new ATOM 0 HB1 ALA A 37 23.914 3.615 2.930 1.00 2.61 H new ATOM 0 HB2 ALA A 37 24.435 2.165 3.820 1.00 2.61 H new ATOM 0 HB3 ALA A 37 25.248 2.618 2.303 1.00 2.61 H new ATOM 365 N HIS A 38 23.879 2.024 -0.281 1.00 1.80 N ATOM 366 CA HIS A 38 23.727 2.498 -1.655 1.00 1.61 C ATOM 367 C HIS A 38 22.511 1.857 -2.318 1.00 1.37 C ATOM 368 O HIS A 38 22.106 2.249 -3.409 1.00 1.39 O ATOM 369 CB HIS A 38 24.992 2.196 -2.476 1.00 1.69 C ATOM 370 CG HIS A 38 25.367 0.741 -2.528 1.00 1.73 C ATOM 371 ND1 HIS A 38 26.370 0.194 -1.755 1.00 2.01 N ATOM 372 CD2 HIS A 38 24.864 -0.282 -3.259 1.00 1.66 C ATOM 373 CE1 HIS A 38 26.464 -1.096 -2.006 1.00 2.10 C ATOM 374 NE2 HIS A 38 25.562 -1.410 -2.913 1.00 1.91 N ATOM 0 H HIS A 38 24.680 1.409 -0.137 1.00 1.80 H new ATOM 0 HA HIS A 38 23.578 3.577 -1.623 1.00 1.61 H new ATOM 0 HB2 HIS A 38 24.844 2.557 -3.494 1.00 1.69 H new ATOM 0 HB3 HIS A 38 25.826 2.759 -2.056 1.00 1.69 H new ATOM 0 HD2 HIS A 38 24.062 -0.221 -3.980 1.00 1.66 H new ATOM 0 HE1 HIS A 38 27.162 -1.780 -1.546 1.00 2.10 H new ATOM 0 HE2 HIS A 38 25.408 -2.343 -3.296 1.00 1.91 H new ATOM 383 N ALA A 39 21.937 0.868 -1.649 1.00 1.26 N ATOM 384 CA ALA A 39 20.760 0.184 -2.157 1.00 1.12 C ATOM 385 C ALA A 39 19.709 0.050 -1.066 1.00 0.93 C ATOM 386 O ALA A 39 18.923 -0.892 -1.065 1.00 1.07 O ATOM 387 CB ALA A 39 21.137 -1.186 -2.700 1.00 1.28 C ATOM 0 H ALA A 39 22.270 0.521 -0.749 1.00 1.26 H new ATOM 0 HA ALA A 39 20.340 0.777 -2.970 1.00 1.12 H new ATOM 0 HB1 ALA A 39 20.245 -1.686 -3.077 1.00 1.28 H new ATOM 0 HB2 ALA A 39 21.858 -1.071 -3.510 1.00 1.28 H new ATOM 0 HB3 ALA A 39 21.579 -1.784 -1.903 1.00 1.28 H new ATOM 393 N LYS A 40 19.696 1.005 -0.145 1.00 0.78 N ATOM 394 CA LYS A 40 18.774 0.984 0.990 1.00 0.61 C ATOM 395 C LYS A 40 17.377 1.455 0.581 1.00 0.43 C ATOM 396 O LYS A 40 16.612 1.953 1.398 1.00 0.39 O ATOM 397 CB LYS A 40 19.297 1.814 2.161 1.00 0.71 C ATOM 398 CG LYS A 40 18.870 1.290 3.527 1.00 0.90 C ATOM 399 CD LYS A 40 19.334 -0.142 3.750 1.00 0.86 C ATOM 400 CE LYS A 40 19.197 -0.569 5.204 1.00 1.03 C ATOM 401 NZ LYS A 40 17.791 -0.501 5.688 1.00 1.93 N ATOM 0 H LYS A 40 20.319 1.812 -0.160 1.00 0.78 H new ATOM 0 HA LYS A 40 18.703 -0.052 1.321 1.00 0.61 H new ATOM 0 HB2 LYS A 40 20.386 1.841 2.117 1.00 0.71 H new ATOM 0 HB3 LYS A 40 18.948 2.841 2.051 1.00 0.71 H new ATOM 0 HG2 LYS A 40 19.280 1.931 4.307 1.00 0.90 H new ATOM 0 HG3 LYS A 40 17.784 1.338 3.612 1.00 0.90 H new ATOM 0 HD2 LYS A 40 18.752 -0.814 3.119 1.00 0.86 H new ATOM 0 HD3 LYS A 40 20.375 -0.237 3.441 1.00 0.86 H new ATOM 0 HE2 LYS A 40 19.568 -1.588 5.317 1.00 1.03 H new ATOM 0 HE3 LYS A 40 19.824 0.069 5.827 1.00 1.03 H new ATOM 0 HZ1 LYS A 40 17.761 -0.736 6.701 1.00 1.93 H new ATOM 0 HZ2 LYS A 40 17.421 0.460 5.544 1.00 1.93 H new ATOM 0 HZ3 LYS A 40 17.208 -1.180 5.158 1.00 1.93 H new ATOM 415 N ARG A 41 17.074 1.359 -0.700 1.00 0.39 N ATOM 416 CA ARG A 41 15.755 1.736 -1.170 1.00 0.33 C ATOM 417 C ARG A 41 14.802 0.564 -0.971 1.00 0.28 C ATOM 418 O ARG A 41 15.105 -0.573 -1.341 1.00 0.36 O ATOM 419 CB ARG A 41 15.776 2.158 -2.640 1.00 0.39 C ATOM 420 CG ARG A 41 16.771 3.269 -2.944 1.00 1.16 C ATOM 421 CD ARG A 41 16.667 3.736 -4.388 1.00 1.48 C ATOM 422 NE ARG A 41 17.021 2.684 -5.342 1.00 2.15 N ATOM 423 CZ ARG A 41 16.549 2.622 -6.589 1.00 2.71 C ATOM 424 NH1 ARG A 41 15.690 3.536 -7.025 1.00 2.69 N ATOM 425 NH2 ARG A 41 16.937 1.646 -7.399 1.00 3.64 N ATOM 0 H ARG A 41 17.712 1.028 -1.424 1.00 0.39 H new ATOM 0 HA ARG A 41 15.415 2.596 -0.592 1.00 0.33 H new ATOM 0 HB2 ARG A 41 16.015 1.290 -3.254 1.00 0.39 H new ATOM 0 HB3 ARG A 41 14.778 2.487 -2.928 1.00 0.39 H new ATOM 0 HG2 ARG A 41 16.592 4.111 -2.275 1.00 1.16 H new ATOM 0 HG3 ARG A 41 17.783 2.915 -2.748 1.00 1.16 H new ATOM 0 HD2 ARG A 41 15.650 4.074 -4.585 1.00 1.48 H new ATOM 0 HD3 ARG A 41 17.323 4.594 -4.538 1.00 1.48 H new ATOM 0 HE ARG A 41 17.666 1.956 -5.036 1.00 2.15 H new ATOM 0 HH11 ARG A 41 15.389 4.289 -6.406 1.00 2.69 H new ATOM 0 HH12 ARG A 41 15.332 3.485 -7.979 1.00 2.69 H new ATOM 0 HH21 ARG A 41 17.597 0.942 -7.069 1.00 3.64 H new ATOM 0 HH22 ARG A 41 16.575 1.600 -8.352 1.00 3.64 H new ATOM 439 N PHE A 42 13.646 0.860 -0.404 1.00 0.23 N ATOM 440 CA PHE A 42 12.704 -0.172 -0.005 1.00 0.24 C ATOM 441 C PHE A 42 11.484 -0.163 -0.899 1.00 0.19 C ATOM 442 O PHE A 42 11.086 0.875 -1.425 1.00 0.20 O ATOM 443 CB PHE A 42 12.252 0.026 1.446 1.00 0.32 C ATOM 444 CG PHE A 42 13.340 0.478 2.372 1.00 0.33 C ATOM 445 CD1 PHE A 42 14.497 -0.266 2.535 1.00 0.71 C ATOM 446 CD2 PHE A 42 13.205 1.662 3.074 1.00 0.37 C ATOM 447 CE1 PHE A 42 15.494 0.167 3.383 1.00 0.79 C ATOM 448 CE2 PHE A 42 14.197 2.096 3.923 1.00 0.37 C ATOM 449 CZ PHE A 42 15.343 1.350 4.080 1.00 0.46 C ATOM 0 H PHE A 42 13.335 1.812 -0.208 1.00 0.23 H new ATOM 0 HA PHE A 42 13.217 -1.129 -0.097 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.445 0.759 1.467 1.00 0.32 H new ATOM 0 HB3 PHE A 42 11.840 -0.912 1.818 1.00 0.32 H new ATOM 0 HD1 PHE A 42 14.619 -1.192 1.994 1.00 0.71 H new ATOM 0 HD2 PHE A 42 12.309 2.254 2.954 1.00 0.37 H new ATOM 0 HE1 PHE A 42 16.393 -0.419 3.502 1.00 0.79 H new ATOM 0 HE2 PHE A 42 14.076 3.022 4.466 1.00 0.37 H new ATOM 0 HZ PHE A 42 16.122 1.689 4.747 1.00 0.46 H new ATOM 459 N THR A 43 10.913 -1.333 -1.076 1.00 0.17 N ATOM 460 CA THR A 43 9.716 -1.491 -1.868 1.00 0.17 C ATOM 461 C THR A 43 8.688 -2.284 -1.073 1.00 0.17 C ATOM 462 O THR A 43 9.004 -3.337 -0.518 1.00 0.24 O ATOM 463 CB THR A 43 10.042 -2.208 -3.189 1.00 0.20 C ATOM 464 OG1 THR A 43 11.090 -1.498 -3.863 1.00 0.26 O ATOM 465 CG2 THR A 43 8.822 -2.286 -4.086 1.00 0.25 C ATOM 0 H THR A 43 11.266 -2.202 -0.674 1.00 0.17 H new ATOM 0 HA THR A 43 9.307 -0.509 -2.105 1.00 0.17 H new ATOM 0 HB THR A 43 10.362 -3.225 -2.962 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.303 -1.952 -4.705 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.083 -2.798 -5.012 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.031 -2.837 -3.577 1.00 0.25 H new ATOM 0 HG23 THR A 43 8.473 -1.279 -4.314 1.00 0.25 H new ATOM 473 N PHE A 44 7.472 -1.775 -0.989 1.00 0.14 N ATOM 474 CA PHE A 44 6.446 -2.386 -0.171 1.00 0.12 C ATOM 475 C PHE A 44 5.126 -2.390 -0.945 1.00 0.13 C ATOM 476 O PHE A 44 4.926 -1.549 -1.817 1.00 0.16 O ATOM 477 CB PHE A 44 6.328 -1.601 1.149 1.00 0.14 C ATOM 478 CG PHE A 44 4.923 -1.356 1.592 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.197 -2.369 2.178 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.343 -0.112 1.453 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.916 -2.147 2.616 1.00 0.16 C ATOM 482 CE2 PHE A 44 3.063 0.116 1.895 1.00 0.17 C ATOM 483 CZ PHE A 44 2.308 -0.907 2.343 1.00 0.15 C ATOM 0 H PHE A 44 7.172 -0.934 -1.482 1.00 0.14 H new ATOM 0 HA PHE A 44 6.702 -3.418 0.067 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.854 -2.147 1.932 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.834 -0.642 1.035 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.640 -3.347 2.294 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.901 0.690 0.992 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.383 -2.911 3.162 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.660 1.118 1.884 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.246 -0.776 2.491 1.00 0.15 H new ATOM 493 N GLY A 45 4.239 -3.331 -0.639 1.00 0.13 N ATOM 494 CA GLY A 45 2.956 -3.391 -1.317 1.00 0.17 C ATOM 495 C GLY A 45 1.791 -3.410 -0.345 1.00 0.15 C ATOM 496 O GLY A 45 1.838 -4.116 0.661 1.00 0.15 O ATOM 0 H GLY A 45 4.385 -4.053 0.066 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.858 -2.532 -1.981 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.919 -4.283 -1.942 1.00 0.17 H new ATOM 500 N VAL A 46 0.727 -2.671 -0.658 1.00 0.15 N ATOM 501 CA VAL A 46 -0.428 -2.565 0.235 1.00 0.15 C ATOM 502 C VAL A 46 -1.585 -3.354 -0.346 1.00 0.14 C ATOM 503 O VAL A 46 -1.615 -3.614 -1.550 1.00 0.19 O ATOM 504 CB VAL A 46 -0.935 -1.113 0.392 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.513 -0.889 1.778 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.139 -0.098 0.075 1.00 0.76 C ATOM 0 H VAL A 46 0.640 -2.137 -1.523 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.100 -2.941 1.204 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.732 -0.967 -0.337 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.863 0.140 1.864 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.348 -1.571 1.939 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.744 -1.075 2.527 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.263 0.908 0.199 1.00 0.76 H new ATOM 0 HG22 VAL A 46 0.982 -0.238 0.751 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.473 -0.231 -0.954 1.00 0.76 H new ATOM 516 N ARG A 47 -2.536 -3.733 0.491 1.00 0.15 N ATOM 517 CA ARG A 47 -3.754 -4.361 0.025 1.00 0.18 C ATOM 518 C ARG A 47 -4.900 -3.984 0.963 1.00 0.15 C ATOM 519 O ARG A 47 -4.676 -3.744 2.152 1.00 0.19 O ATOM 520 CB ARG A 47 -3.582 -5.887 -0.061 1.00 0.33 C ATOM 521 CG ARG A 47 -3.037 -6.532 1.204 1.00 0.66 C ATOM 522 CD ARG A 47 -2.805 -8.023 1.017 1.00 1.02 C ATOM 523 NE ARG A 47 -1.721 -8.300 0.074 1.00 1.43 N ATOM 524 CZ ARG A 47 -1.781 -9.226 -0.883 1.00 1.85 C ATOM 525 NH1 ARG A 47 -2.891 -9.930 -1.073 1.00 1.99 N ATOM 526 NH2 ARG A 47 -0.728 -9.443 -1.656 1.00 2.62 N ATOM 0 H ARG A 47 -2.484 -3.614 1.503 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.986 -4.005 -0.979 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.547 -6.336 -0.296 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -2.912 -6.118 -0.889 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -2.101 -6.050 1.484 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.736 -6.372 2.025 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -2.571 -8.476 1.980 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.723 -8.490 0.660 1.00 1.02 H new ATOM 0 HE ARG A 47 -0.866 -7.750 0.154 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -3.707 -9.764 -0.484 1.00 1.99 H new ATOM 0 HH12 ARG A 47 -2.927 -10.636 -1.808 1.00 1.99 H new ATOM 0 HH21 ARG A 47 0.126 -8.902 -1.518 1.00 2.62 H new ATOM 0 HH22 ARG A 47 -0.771 -10.151 -2.389 1.00 2.62 H new ATOM 540 N VAL A 48 -6.106 -3.901 0.418 1.00 0.13 N ATOM 541 CA VAL A 48 -7.291 -3.543 1.202 1.00 0.13 C ATOM 542 C VAL A 48 -8.378 -4.609 1.053 1.00 0.12 C ATOM 543 O VAL A 48 -8.425 -5.314 0.045 1.00 0.13 O ATOM 544 CB VAL A 48 -7.840 -2.160 0.767 1.00 0.15 C ATOM 545 CG1 VAL A 48 -9.160 -1.846 1.444 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.833 -1.069 1.081 1.00 0.22 C ATOM 0 H VAL A 48 -6.295 -4.077 -0.569 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.997 -3.487 2.250 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.010 -2.199 -0.309 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.514 -0.869 1.115 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.895 -2.606 1.179 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -9.021 -1.836 2.525 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.233 -0.104 0.770 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.637 -1.052 2.153 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.904 -1.266 0.546 1.00 0.22 H new ATOM 556 N ASN A 49 -9.245 -4.728 2.059 1.00 0.13 N ATOM 557 CA ASN A 49 -10.320 -5.712 2.036 1.00 0.15 C ATOM 558 C ASN A 49 -11.593 -5.102 1.457 1.00 0.16 C ATOM 559 O ASN A 49 -12.459 -4.610 2.181 1.00 0.18 O ATOM 560 CB ASN A 49 -10.589 -6.259 3.440 1.00 0.20 C ATOM 561 CG ASN A 49 -11.597 -7.396 3.435 1.00 0.66 C ATOM 562 OD1 ASN A 49 -12.802 -7.180 3.562 1.00 1.59 O ATOM 563 ND2 ASN A 49 -11.111 -8.618 3.289 1.00 1.21 N ATOM 0 H ASN A 49 -9.221 -4.152 2.901 1.00 0.13 H new ATOM 0 HA ASN A 49 -10.006 -6.538 1.398 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.653 -6.608 3.876 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.956 -5.454 4.076 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -11.741 -9.420 3.279 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -10.106 -8.758 3.186 1.00 1.21 H new ATOM 570 N THR A 50 -11.676 -5.134 0.145 1.00 0.17 N ATOM 571 CA THR A 50 -12.846 -4.618 -0.549 1.00 0.21 C ATOM 572 C THR A 50 -14.014 -5.574 -0.366 1.00 0.25 C ATOM 573 O THR A 50 -13.988 -6.695 -0.846 1.00 0.33 O ATOM 574 CB THR A 50 -12.594 -4.367 -2.051 1.00 0.27 C ATOM 575 OG1 THR A 50 -12.063 -5.538 -2.689 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.644 -3.199 -2.244 1.00 0.29 C ATOM 0 H THR A 50 -10.951 -5.510 -0.466 1.00 0.17 H new ATOM 0 HA THR A 50 -13.081 -3.650 -0.106 1.00 0.21 H new ATOM 0 HB THR A 50 -13.552 -4.127 -2.513 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.348 -5.916 -2.136 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.478 -3.037 -3.309 1.00 0.29 H new ATOM 0 HG22 THR A 50 -12.077 -2.301 -1.803 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.693 -3.419 -1.758 1.00 0.29 H new ATOM 584 N SER A 51 -15.020 -5.118 0.366 1.00 0.25 N ATOM 585 CA SER A 51 -16.181 -5.936 0.713 1.00 0.30 C ATOM 586 C SER A 51 -16.787 -6.632 -0.515 1.00 0.33 C ATOM 587 O SER A 51 -17.375 -7.709 -0.401 1.00 0.42 O ATOM 588 CB SER A 51 -17.235 -5.056 1.394 1.00 0.35 C ATOM 589 OG SER A 51 -18.256 -5.836 1.989 1.00 1.32 O ATOM 0 H SER A 51 -15.058 -4.169 0.738 1.00 0.25 H new ATOM 0 HA SER A 51 -15.849 -6.719 1.395 1.00 0.30 H new ATOM 0 HB2 SER A 51 -16.758 -4.438 2.155 1.00 0.35 H new ATOM 0 HB3 SER A 51 -17.673 -4.379 0.661 1.00 0.35 H new ATOM 0 HG SER A 51 -18.912 -5.246 2.416 1.00 1.32 H new ATOM 595 N ASP A 52 -16.632 -6.020 -1.679 1.00 0.33 N ATOM 596 CA ASP A 52 -17.194 -6.551 -2.915 1.00 0.41 C ATOM 597 C ASP A 52 -16.325 -7.640 -3.553 1.00 0.31 C ATOM 598 O ASP A 52 -16.828 -8.452 -4.328 1.00 0.37 O ATOM 599 CB ASP A 52 -17.388 -5.417 -3.915 1.00 0.64 C ATOM 600 CG ASP A 52 -16.084 -4.744 -4.285 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.530 -4.008 -3.442 1.00 0.85 O ATOM 602 OD2 ASP A 52 -15.603 -4.947 -5.416 1.00 1.30 O ATOM 0 H ASP A 52 -16.117 -5.147 -1.795 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.148 -7.010 -2.655 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -17.860 -5.808 -4.816 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.069 -4.677 -3.494 1.00 0.64 H new ATOM 607 N ARG A 53 -15.032 -7.669 -3.247 1.00 0.28 N ATOM 608 CA ARG A 53 -14.122 -8.595 -3.921 1.00 0.28 C ATOM 609 C ARG A 53 -13.196 -9.300 -2.926 1.00 0.24 C ATOM 610 O ARG A 53 -12.982 -10.510 -3.010 1.00 0.29 O ATOM 611 CB ARG A 53 -13.285 -7.845 -4.955 1.00 0.42 C ATOM 612 CG ARG A 53 -12.451 -8.767 -5.821 1.00 1.14 C ATOM 613 CD ARG A 53 -13.276 -9.408 -6.925 1.00 1.45 C ATOM 614 NE ARG A 53 -12.480 -10.335 -7.730 1.00 2.15 N ATOM 615 CZ ARG A 53 -12.963 -11.040 -8.752 1.00 2.81 C ATOM 616 NH1 ARG A 53 -14.231 -10.908 -9.117 1.00 3.05 N ATOM 617 NH2 ARG A 53 -12.170 -11.872 -9.415 1.00 3.68 N ATOM 0 H ARG A 53 -14.593 -7.072 -2.547 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.728 -9.353 -4.416 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -13.946 -7.256 -5.591 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.627 -7.143 -4.442 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -11.628 -8.205 -6.263 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -12.008 -9.546 -5.200 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -14.120 -9.940 -6.486 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -13.689 -8.631 -7.568 1.00 1.45 H new ATOM 0 HE ARG A 53 -11.494 -10.448 -7.494 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -14.842 -10.264 -8.614 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -14.595 -11.450 -9.900 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -11.192 -11.971 -9.142 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -12.538 -12.413 -10.198 1.00 3.68 H new ATOM 631 N GLY A 54 -12.664 -8.538 -1.987 1.00 0.18 N ATOM 632 CA GLY A 54 -11.732 -9.069 -1.020 1.00 0.19 C ATOM 633 C GLY A 54 -10.414 -8.329 -1.042 1.00 0.17 C ATOM 634 O GLY A 54 -10.374 -7.142 -1.376 1.00 0.17 O ATOM 0 H GLY A 54 -12.866 -7.544 -1.877 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -12.168 -9.005 -0.023 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.559 -10.125 -1.225 1.00 0.19 H new ATOM 638 N TRP A 55 -9.351 -9.018 -0.659 1.00 0.18 N ATOM 639 CA TRP A 55 -8.009 -8.462 -0.751 1.00 0.18 C ATOM 640 C TRP A 55 -7.731 -7.954 -2.165 1.00 0.19 C ATOM 641 O TRP A 55 -7.816 -8.708 -3.140 1.00 0.24 O ATOM 642 CB TRP A 55 -6.956 -9.502 -0.359 1.00 0.24 C ATOM 643 CG TRP A 55 -6.644 -9.557 1.110 1.00 0.26 C ATOM 644 CD1 TRP A 55 -6.574 -10.673 1.893 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.340 -8.451 1.971 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.235 -10.329 3.179 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.086 -8.970 3.251 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.251 -7.074 1.782 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -5.749 -8.155 4.331 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.918 -6.273 2.857 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.666 -6.811 4.113 1.00 0.27 C ATOM 0 H TRP A 55 -9.391 -9.964 -0.281 1.00 0.18 H new ATOM 0 HA TRP A 55 -7.949 -7.625 -0.055 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.299 -10.485 -0.681 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -6.036 -9.291 -0.904 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -6.758 -11.681 1.551 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.114 -10.980 3.954 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.439 -6.640 0.811 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.560 -8.574 5.308 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.852 -5.204 2.718 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.400 -6.155 4.929 1.00 0.27 H new ATOM 662 N THR A 56 -7.431 -6.669 -2.264 1.00 0.18 N ATOM 663 CA THR A 56 -7.116 -6.047 -3.539 1.00 0.22 C ATOM 664 C THR A 56 -5.762 -6.507 -4.049 1.00 0.26 C ATOM 665 O THR A 56 -4.938 -7.013 -3.282 1.00 0.36 O ATOM 666 CB THR A 56 -7.102 -4.515 -3.422 1.00 0.22 C ATOM 667 OG1 THR A 56 -6.230 -4.105 -2.358 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.498 -3.981 -3.175 1.00 0.24 C ATOM 0 H THR A 56 -7.399 -6.032 -1.468 1.00 0.18 H new ATOM 0 HA THR A 56 -7.893 -6.349 -4.241 1.00 0.22 H new ATOM 0 HB THR A 56 -6.735 -4.107 -4.364 1.00 0.22 H new ATOM 0 HG1 THR A 56 -6.416 -3.172 -2.124 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.463 -2.894 -3.096 1.00 0.24 H new ATOM 0 HG22 THR A 56 -9.148 -4.264 -4.003 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.889 -4.400 -2.248 1.00 0.24 H new ATOM 676 N ASP A 57 -5.538 -6.331 -5.345 1.00 0.30 N ATOM 677 CA ASP A 57 -4.245 -6.623 -5.932 1.00 0.34 C ATOM 678 C ASP A 57 -3.192 -5.746 -5.282 1.00 0.23 C ATOM 679 O ASP A 57 -3.355 -4.527 -5.172 1.00 0.35 O ATOM 680 CB ASP A 57 -4.261 -6.428 -7.454 1.00 0.49 C ATOM 681 CG ASP A 57 -4.639 -5.023 -7.887 1.00 0.93 C ATOM 682 OD1 ASP A 57 -5.828 -4.662 -7.767 1.00 0.98 O ATOM 683 OD2 ASP A 57 -3.753 -4.283 -8.380 1.00 1.84 O ATOM 0 H ASP A 57 -6.236 -5.988 -6.005 1.00 0.30 H new ATOM 0 HA ASP A 57 -4.005 -7.670 -5.749 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -3.275 -6.668 -7.852 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -4.964 -7.135 -7.894 1.00 0.49 H new ATOM 688 N GLU A 58 -2.137 -6.392 -4.821 1.00 0.27 N ATOM 689 CA GLU A 58 -1.103 -5.743 -4.039 1.00 0.27 C ATOM 690 C GLU A 58 -0.540 -4.538 -4.773 1.00 0.23 C ATOM 691 O GLU A 58 -0.076 -4.644 -5.910 1.00 0.28 O ATOM 692 CB GLU A 58 0.002 -6.741 -3.732 1.00 0.42 C ATOM 693 CG GLU A 58 0.935 -6.320 -2.615 1.00 0.44 C ATOM 694 CD GLU A 58 1.948 -7.395 -2.296 1.00 0.67 C ATOM 695 OE1 GLU A 58 3.017 -7.423 -2.937 1.00 0.83 O ATOM 696 OE2 GLU A 58 1.663 -8.242 -1.424 1.00 1.00 O ATOM 0 H GLU A 58 -1.973 -7.386 -4.980 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.540 -5.389 -3.105 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.451 -7.697 -3.469 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.588 -6.904 -4.636 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.454 -5.405 -2.900 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.353 -6.092 -1.722 1.00 0.44 H new ATOM 703 N CYS A 59 -0.606 -3.397 -4.118 1.00 0.19 N ATOM 704 CA CYS A 59 -0.139 -2.151 -4.696 1.00 0.20 C ATOM 705 C CYS A 59 1.284 -1.867 -4.246 1.00 0.17 C ATOM 706 O CYS A 59 1.511 -1.367 -3.143 1.00 0.17 O ATOM 707 CB CYS A 59 -1.067 -1.007 -4.289 1.00 0.27 C ATOM 708 SG CYS A 59 -2.806 -1.303 -4.688 1.00 0.36 S ATOM 0 H CYS A 59 -0.983 -3.306 -3.175 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.148 -2.238 -5.783 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -0.973 -0.839 -3.216 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.740 -0.093 -4.784 1.00 0.27 H new ATOM 0 HG CYS A 59 -2.993 -2.572 -4.897 1.00 0.36 H new ATOM 714 N ILE A 60 2.232 -2.213 -5.100 1.00 0.18 N ATOM 715 CA ILE A 60 3.642 -2.030 -4.812 1.00 0.16 C ATOM 716 C ILE A 60 4.053 -0.577 -5.012 1.00 0.16 C ATOM 717 O ILE A 60 3.822 0.011 -6.068 1.00 0.18 O ATOM 718 CB ILE A 60 4.505 -2.953 -5.709 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.528 -4.384 -5.169 1.00 0.44 C ATOM 720 CG2 ILE A 60 5.923 -2.428 -5.841 1.00 0.27 C ATOM 721 CD1 ILE A 60 3.165 -5.009 -5.011 1.00 0.74 C ATOM 0 H ILE A 60 2.045 -2.629 -6.012 1.00 0.18 H new ATOM 0 HA ILE A 60 3.809 -2.297 -3.768 1.00 0.16 H new ATOM 0 HB ILE A 60 4.046 -2.960 -6.698 1.00 0.21 H new ATOM 0 HG12 ILE A 60 5.123 -5.004 -5.840 1.00 0.44 H new ATOM 0 HG13 ILE A 60 5.031 -4.387 -4.202 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.502 -3.099 -6.476 1.00 0.27 H new ATOM 0 HG22 ILE A 60 5.903 -1.433 -6.287 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.384 -2.374 -4.855 1.00 0.27 H new ATOM 0 HD11 ILE A 60 3.272 -6.022 -4.624 1.00 0.74 H new ATOM 0 HD12 ILE A 60 2.571 -4.416 -4.316 1.00 0.74 H new ATOM 0 HD13 ILE A 60 2.665 -5.042 -5.979 1.00 0.74 H new ATOM 733 N GLY A 61 4.654 -0.015 -3.980 1.00 0.16 N ATOM 734 CA GLY A 61 5.108 1.356 -4.028 1.00 0.20 C ATOM 735 C GLY A 61 6.465 1.504 -4.679 1.00 0.21 C ATOM 736 O GLY A 61 7.070 0.525 -5.123 1.00 0.23 O ATOM 0 H GLY A 61 4.838 -0.491 -3.097 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.381 1.955 -4.576 1.00 0.20 H new ATOM 0 HA3 GLY A 61 5.151 1.755 -3.015 1.00 0.20 H new ATOM 740 N GLU A 62 6.950 2.728 -4.712 1.00 0.27 N ATOM 741 CA GLU A 62 8.199 3.051 -5.376 1.00 0.31 C ATOM 742 C GLU A 62 9.370 2.802 -4.432 1.00 0.25 C ATOM 743 O GLU A 62 9.231 2.950 -3.219 1.00 0.29 O ATOM 744 CB GLU A 62 8.174 4.517 -5.811 1.00 0.47 C ATOM 745 CG GLU A 62 6.912 4.898 -6.572 1.00 0.79 C ATOM 746 CD GLU A 62 6.885 6.359 -6.964 1.00 1.07 C ATOM 747 OE1 GLU A 62 6.835 7.218 -6.058 1.00 1.32 O ATOM 748 OE2 GLU A 62 6.912 6.658 -8.177 1.00 1.37 O ATOM 0 H GLU A 62 6.490 3.529 -4.279 1.00 0.27 H new ATOM 0 HA GLU A 62 8.320 2.417 -6.254 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.264 5.152 -4.930 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.043 4.717 -6.438 1.00 0.47 H new ATOM 0 HG2 GLU A 62 6.834 4.284 -7.469 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.040 4.675 -5.957 1.00 0.79 H new ATOM 755 N PRO A 63 10.528 2.387 -4.977 1.00 0.24 N ATOM 756 CA PRO A 63 11.752 2.207 -4.191 1.00 0.24 C ATOM 757 C PRO A 63 12.119 3.478 -3.431 1.00 0.21 C ATOM 758 O PRO A 63 12.591 4.451 -4.018 1.00 0.24 O ATOM 759 CB PRO A 63 12.816 1.885 -5.244 1.00 0.32 C ATOM 760 CG PRO A 63 12.056 1.347 -6.406 1.00 0.51 C ATOM 761 CD PRO A 63 10.729 2.051 -6.398 1.00 0.30 C ATOM 0 HA PRO A 63 11.647 1.430 -3.434 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.381 2.775 -5.520 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.534 1.155 -4.870 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.589 1.531 -7.339 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.925 0.268 -6.321 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.744 2.944 -7.024 1.00 0.30 H new ATOM 0 HD3 PRO A 63 9.932 1.410 -6.776 1.00 0.30 H new ATOM 769 N MET A 64 11.895 3.463 -2.127 1.00 0.19 N ATOM 770 CA MET A 64 12.075 4.644 -1.302 1.00 0.20 C ATOM 771 C MET A 64 13.227 4.464 -0.330 1.00 0.21 C ATOM 772 O MET A 64 13.392 3.399 0.251 1.00 0.26 O ATOM 773 CB MET A 64 10.799 4.932 -0.518 1.00 0.24 C ATOM 774 CG MET A 64 9.705 5.575 -1.344 1.00 0.32 C ATOM 775 SD MET A 64 10.195 7.181 -1.995 1.00 0.62 S ATOM 776 CE MET A 64 8.634 7.759 -2.644 1.00 0.67 C ATOM 0 H MET A 64 11.585 2.637 -1.614 1.00 0.19 H new ATOM 0 HA MET A 64 12.302 5.481 -1.962 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.423 3.999 -0.098 1.00 0.24 H new ATOM 0 HB3 MET A 64 11.039 5.585 0.321 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.442 4.915 -2.171 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.811 5.691 -0.731 1.00 0.32 H new ATOM 0 HE1 MET A 64 8.777 8.723 -3.132 1.00 0.67 H new ATOM 0 HE2 MET A 64 8.252 7.039 -3.368 1.00 0.67 H new ATOM 0 HE3 MET A 64 7.919 7.868 -1.829 1.00 0.67 H new ATOM 786 N PRO A 65 14.030 5.516 -0.129 1.00 0.23 N ATOM 787 CA PRO A 65 15.178 5.473 0.784 1.00 0.26 C ATOM 788 C PRO A 65 14.782 5.564 2.261 1.00 0.25 C ATOM 789 O PRO A 65 15.638 5.725 3.132 1.00 0.27 O ATOM 790 CB PRO A 65 15.982 6.705 0.373 1.00 0.31 C ATOM 791 CG PRO A 65 14.960 7.663 -0.133 1.00 0.32 C ATOM 792 CD PRO A 65 13.899 6.828 -0.794 1.00 0.29 C ATOM 0 HA PRO A 65 15.720 4.530 0.707 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.532 7.120 1.217 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.715 6.463 -0.397 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.541 8.253 0.682 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.400 8.365 -0.841 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.906 7.254 -0.650 1.00 0.29 H new ATOM 0 HD3 PRO A 65 14.060 6.751 -1.869 1.00 0.29 H new ATOM 800 N SER A 66 13.488 5.459 2.545 1.00 0.23 N ATOM 801 CA SER A 66 12.993 5.505 3.912 1.00 0.24 C ATOM 802 C SER A 66 11.691 4.717 3.999 1.00 0.22 C ATOM 803 O SER A 66 10.836 4.816 3.115 1.00 0.20 O ATOM 804 CB SER A 66 12.768 6.959 4.344 1.00 0.29 C ATOM 805 OG SER A 66 12.190 7.031 5.637 1.00 1.30 O ATOM 0 H SER A 66 12.761 5.341 1.840 1.00 0.23 H new ATOM 0 HA SER A 66 13.729 5.060 4.582 1.00 0.24 H new ATOM 0 HB2 SER A 66 13.718 7.493 4.338 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.118 7.457 3.625 1.00 0.29 H new ATOM 0 HG SER A 66 12.060 7.970 5.885 1.00 1.30 H new ATOM 811 N VAL A 67 11.547 3.939 5.067 1.00 0.25 N ATOM 812 CA VAL A 67 10.413 3.026 5.215 1.00 0.26 C ATOM 813 C VAL A 67 9.103 3.781 5.402 1.00 0.25 C ATOM 814 O VAL A 67 8.028 3.255 5.114 1.00 0.29 O ATOM 815 CB VAL A 67 10.598 2.055 6.401 1.00 0.37 C ATOM 816 CG1 VAL A 67 11.793 1.146 6.176 1.00 1.14 C ATOM 817 CG2 VAL A 67 10.751 2.816 7.709 1.00 1.08 C ATOM 0 H VAL A 67 12.203 3.921 5.847 1.00 0.25 H new ATOM 0 HA VAL A 67 10.372 2.451 4.290 1.00 0.26 H new ATOM 0 HB VAL A 67 9.703 1.437 6.467 1.00 0.37 H new ATOM 0 HG11 VAL A 67 11.902 0.472 7.025 1.00 1.14 H new ATOM 0 HG12 VAL A 67 11.641 0.564 5.267 1.00 1.14 H new ATOM 0 HG13 VAL A 67 12.695 1.749 6.074 1.00 1.14 H new ATOM 0 HG21 VAL A 67 10.880 2.109 8.528 1.00 1.08 H new ATOM 0 HG22 VAL A 67 11.623 3.467 7.651 1.00 1.08 H new ATOM 0 HG23 VAL A 67 9.860 3.418 7.886 1.00 1.08 H new ATOM 827 N LYS A 68 9.196 5.016 5.872 1.00 0.29 N ATOM 828 CA LYS A 68 8.012 5.810 6.152 1.00 0.32 C ATOM 829 C LYS A 68 7.376 6.290 4.856 1.00 0.30 C ATOM 830 O LYS A 68 6.165 6.185 4.670 1.00 0.33 O ATOM 831 CB LYS A 68 8.371 6.998 7.043 1.00 0.41 C ATOM 832 CG LYS A 68 8.925 6.584 8.395 1.00 1.12 C ATOM 833 CD LYS A 68 9.313 7.787 9.235 1.00 1.56 C ATOM 834 CE LYS A 68 9.794 7.368 10.613 1.00 2.37 C ATOM 835 NZ LYS A 68 10.156 8.534 11.456 1.00 2.82 N ATOM 0 H LYS A 68 10.079 5.488 6.067 1.00 0.29 H new ATOM 0 HA LYS A 68 7.290 5.186 6.679 1.00 0.32 H new ATOM 0 HB2 LYS A 68 9.106 7.619 6.531 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.483 7.613 7.194 1.00 0.41 H new ATOM 0 HG2 LYS A 68 8.180 5.993 8.928 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.796 5.945 8.251 1.00 1.12 H new ATOM 0 HD2 LYS A 68 10.098 8.348 8.729 1.00 1.56 H new ATOM 0 HD3 LYS A 68 8.457 8.455 9.334 1.00 1.56 H new ATOM 0 HE2 LYS A 68 9.014 6.791 11.109 1.00 2.37 H new ATOM 0 HE3 LYS A 68 10.659 6.713 10.511 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 10.479 8.202 12.387 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 10.919 9.071 10.996 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 9.325 9.147 11.576 1.00 2.82 H new ATOM 849 N LYS A 69 8.207 6.779 3.942 1.00 0.29 N ATOM 850 CA LYS A 69 7.722 7.271 2.661 1.00 0.32 C ATOM 851 C LYS A 69 7.491 6.103 1.708 1.00 0.24 C ATOM 852 O LYS A 69 6.797 6.235 0.699 1.00 0.24 O ATOM 853 CB LYS A 69 8.687 8.297 2.060 1.00 0.47 C ATOM 854 CG LYS A 69 10.073 7.752 1.789 1.00 0.57 C ATOM 855 CD LYS A 69 11.101 8.856 1.536 1.00 0.45 C ATOM 856 CE LYS A 69 10.833 9.648 0.257 1.00 0.90 C ATOM 857 NZ LYS A 69 9.742 10.648 0.413 1.00 1.36 N ATOM 0 H LYS A 69 9.217 6.845 4.065 1.00 0.29 H new ATOM 0 HA LYS A 69 6.771 7.779 2.822 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.267 8.673 1.127 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.768 9.146 2.739 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.395 7.149 2.638 1.00 0.57 H new ATOM 0 HG3 LYS A 69 10.036 7.090 0.924 1.00 0.57 H new ATOM 0 HD2 LYS A 69 11.106 9.540 2.385 1.00 0.45 H new ATOM 0 HD3 LYS A 69 12.095 8.412 1.479 1.00 0.45 H new ATOM 0 HE2 LYS A 69 11.747 10.159 -0.046 1.00 0.90 H new ATOM 0 HE3 LYS A 69 10.573 8.957 -0.545 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 8.894 10.318 -0.090 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 9.521 10.766 1.422 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 10.047 11.560 0.016 1.00 1.36 H new ATOM 871 N ALA A 70 8.090 4.958 2.036 1.00 0.21 N ATOM 872 CA ALA A 70 7.842 3.726 1.304 1.00 0.19 C ATOM 873 C ALA A 70 6.364 3.377 1.355 1.00 0.16 C ATOM 874 O ALA A 70 5.720 3.228 0.315 1.00 0.17 O ATOM 875 CB ALA A 70 8.682 2.588 1.867 1.00 0.21 C ATOM 0 H ALA A 70 8.751 4.863 2.807 1.00 0.21 H new ATOM 0 HA ALA A 70 8.129 3.875 0.263 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.482 1.676 1.305 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.739 2.840 1.784 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.428 2.432 2.915 1.00 0.21 H new ATOM 881 N LYS A 71 5.827 3.252 2.574 1.00 0.15 N ATOM 882 CA LYS A 71 4.399 3.036 2.781 1.00 0.17 C ATOM 883 C LYS A 71 3.580 4.065 2.011 1.00 0.16 C ATOM 884 O LYS A 71 2.634 3.710 1.311 1.00 0.17 O ATOM 885 CB LYS A 71 4.061 3.116 4.273 1.00 0.29 C ATOM 886 CG LYS A 71 4.760 2.060 5.118 1.00 0.92 C ATOM 887 CD LYS A 71 4.440 2.217 6.600 1.00 1.29 C ATOM 888 CE LYS A 71 2.964 1.982 6.889 1.00 1.99 C ATOM 889 NZ LYS A 71 2.637 2.183 8.325 1.00 2.42 N ATOM 0 H LYS A 71 6.370 3.298 3.436 1.00 0.15 H new ATOM 0 HA LYS A 71 4.148 2.042 2.410 1.00 0.17 H new ATOM 0 HB2 LYS A 71 4.332 4.104 4.645 1.00 0.29 H new ATOM 0 HB3 LYS A 71 2.983 3.013 4.398 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.456 1.068 4.784 1.00 0.92 H new ATOM 0 HG3 LYS A 71 5.838 2.131 4.969 1.00 0.92 H new ATOM 0 HD2 LYS A 71 5.040 1.514 7.178 1.00 1.29 H new ATOM 0 HD3 LYS A 71 4.719 3.218 6.928 1.00 1.29 H new ATOM 0 HE2 LYS A 71 2.364 2.660 6.283 1.00 1.99 H new ATOM 0 HE3 LYS A 71 2.694 0.968 6.595 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 1.622 2.013 8.477 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 3.190 1.519 8.903 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 2.870 3.158 8.601 1.00 2.42 H new ATOM 903 N ASP A 72 3.958 5.335 2.147 1.00 0.19 N ATOM 904 CA ASP A 72 3.271 6.430 1.461 1.00 0.24 C ATOM 905 C ASP A 72 3.148 6.189 -0.039 1.00 0.22 C ATOM 906 O ASP A 72 2.053 6.274 -0.589 1.00 0.23 O ATOM 907 CB ASP A 72 3.980 7.766 1.698 1.00 0.32 C ATOM 908 CG ASP A 72 3.740 8.321 3.086 1.00 1.06 C ATOM 909 OD1 ASP A 72 2.567 8.467 3.481 1.00 0.99 O ATOM 910 OD2 ASP A 72 4.726 8.600 3.803 1.00 2.01 O ATOM 0 H ASP A 72 4.741 5.633 2.729 1.00 0.19 H new ATOM 0 HA ASP A 72 2.268 6.470 1.886 1.00 0.24 H new ATOM 0 HB2 ASP A 72 5.051 7.636 1.544 1.00 0.32 H new ATOM 0 HB3 ASP A 72 3.638 8.490 0.958 1.00 0.32 H new ATOM 915 N SER A 73 4.258 5.878 -0.701 1.00 0.21 N ATOM 916 CA SER A 73 4.251 5.725 -2.151 1.00 0.24 C ATOM 917 C SER A 73 3.311 4.604 -2.590 1.00 0.20 C ATOM 918 O SER A 73 2.593 4.737 -3.585 1.00 0.24 O ATOM 919 CB SER A 73 5.669 5.470 -2.672 1.00 0.30 C ATOM 920 OG SER A 73 6.219 4.278 -2.135 1.00 1.14 O ATOM 0 H SER A 73 5.166 5.728 -0.261 1.00 0.21 H new ATOM 0 HA SER A 73 3.882 6.656 -2.581 1.00 0.24 H new ATOM 0 HB2 SER A 73 5.651 5.404 -3.760 1.00 0.30 H new ATOM 0 HB3 SER A 73 6.309 6.314 -2.414 1.00 0.30 H new ATOM 0 HG SER A 73 5.882 4.143 -1.225 1.00 1.14 H new ATOM 926 N ALA A 74 3.309 3.507 -1.843 1.00 0.16 N ATOM 927 CA ALA A 74 2.429 2.392 -2.149 1.00 0.17 C ATOM 928 C ALA A 74 0.976 2.771 -1.875 1.00 0.16 C ATOM 929 O ALA A 74 0.086 2.501 -2.679 1.00 0.17 O ATOM 930 CB ALA A 74 2.824 1.177 -1.333 1.00 0.18 C ATOM 0 H ALA A 74 3.904 3.368 -1.026 1.00 0.16 H new ATOM 0 HA ALA A 74 2.527 2.148 -3.207 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.158 0.347 -1.570 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.851 0.898 -1.570 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.748 1.411 -0.271 1.00 0.18 H new ATOM 936 N ALA A 75 0.761 3.407 -0.726 1.00 0.18 N ATOM 937 CA ALA A 75 -0.556 3.877 -0.315 1.00 0.21 C ATOM 938 C ALA A 75 -1.178 4.803 -1.359 1.00 0.21 C ATOM 939 O ALA A 75 -2.382 4.766 -1.571 1.00 0.24 O ATOM 940 CB ALA A 75 -0.468 4.584 1.027 1.00 0.26 C ATOM 0 H ALA A 75 1.499 3.611 -0.052 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.202 3.004 -0.219 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.459 4.930 1.322 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.087 3.892 1.778 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.205 5.438 0.945 1.00 0.26 H new ATOM 946 N VAL A 76 -0.364 5.626 -2.023 1.00 0.21 N ATOM 947 CA VAL A 76 -0.869 6.533 -3.054 1.00 0.25 C ATOM 948 C VAL A 76 -1.425 5.747 -4.239 1.00 0.20 C ATOM 949 O VAL A 76 -2.464 6.099 -4.803 1.00 0.21 O ATOM 950 CB VAL A 76 0.229 7.502 -3.546 1.00 0.36 C ATOM 951 CG1 VAL A 76 -0.274 8.366 -4.695 1.00 0.77 C ATOM 952 CG2 VAL A 76 0.718 8.377 -2.404 1.00 0.83 C ATOM 0 H VAL A 76 0.642 5.683 -1.866 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.669 7.120 -2.603 1.00 0.25 H new ATOM 0 HB VAL A 76 1.063 6.904 -3.912 1.00 0.36 H new ATOM 0 HG11 VAL A 76 0.521 9.038 -5.020 1.00 0.77 H new ATOM 0 HG12 VAL A 76 -0.572 7.728 -5.527 1.00 0.77 H new ATOM 0 HG13 VAL A 76 -1.131 8.952 -4.362 1.00 0.77 H new ATOM 0 HG21 VAL A 76 1.491 9.053 -2.769 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -0.115 8.958 -2.008 1.00 0.83 H new ATOM 0 HG23 VAL A 76 1.129 7.748 -1.614 1.00 0.83 H new ATOM 962 N LEU A 77 -0.752 4.652 -4.577 1.00 0.19 N ATOM 963 CA LEU A 77 -1.166 3.806 -5.688 1.00 0.21 C ATOM 964 C LEU A 77 -2.361 2.965 -5.261 1.00 0.22 C ATOM 965 O LEU A 77 -3.170 2.525 -6.075 1.00 0.28 O ATOM 966 CB LEU A 77 -0.010 2.906 -6.117 1.00 0.26 C ATOM 967 CG LEU A 77 1.245 3.643 -6.595 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.360 2.659 -6.895 1.00 0.39 C ATOM 969 CD2 LEU A 77 0.938 4.481 -7.824 1.00 0.39 C ATOM 0 H LEU A 77 0.086 4.329 -4.094 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.451 4.430 -6.535 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.261 2.265 -5.278 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.356 2.253 -6.918 1.00 0.26 H new ATOM 0 HG LEU A 77 1.574 4.307 -5.796 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.243 3.202 -7.233 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.602 2.098 -5.993 1.00 0.39 H new ATOM 0 HD13 LEU A 77 2.037 1.970 -7.675 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.842 4.997 -8.148 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.582 3.834 -8.626 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.169 5.215 -7.581 1.00 0.39 H new ATOM 981 N LEU A 78 -2.432 2.732 -3.965 1.00 0.22 N ATOM 982 CA LEU A 78 -3.561 2.067 -3.350 1.00 0.27 C ATOM 983 C LEU A 78 -4.801 2.965 -3.349 1.00 0.27 C ATOM 984 O LEU A 78 -5.858 2.581 -3.845 1.00 0.29 O ATOM 985 CB LEU A 78 -3.190 1.704 -1.921 1.00 0.36 C ATOM 986 CG LEU A 78 -4.269 0.986 -1.130 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.325 -0.484 -1.517 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.024 1.170 0.358 1.00 0.81 C ATOM 0 H LEU A 78 -1.702 3.001 -3.306 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.799 1.171 -3.923 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.300 1.075 -1.943 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -2.921 2.617 -1.390 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.241 1.419 -1.367 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.104 -0.983 -0.940 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.548 -0.572 -2.580 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.363 -0.952 -1.308 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.801 0.653 0.921 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.050 0.757 0.620 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -4.045 2.232 0.602 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.649 4.162 -2.800 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.757 5.103 -2.615 1.00 0.38 C ATOM 1002 C LEU A 79 -6.494 5.403 -3.918 1.00 0.34 C ATOM 1003 O LEU A 79 -7.691 5.693 -3.911 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.221 6.401 -2.008 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.267 6.502 -0.476 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -4.832 5.203 0.188 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -4.383 7.645 -0.010 1.00 1.08 C ATOM 0 H LEU A 79 -3.751 4.514 -2.467 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.477 4.638 -1.942 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.187 6.528 -2.329 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.788 7.234 -2.424 1.00 0.48 H new ATOM 0 HG LEU A 79 -6.300 6.693 -0.184 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -4.878 5.315 1.271 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -5.496 4.396 -0.122 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -3.810 4.967 -0.109 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -4.419 7.713 1.077 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -3.356 7.464 -0.329 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -4.738 8.580 -0.444 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.786 5.328 -5.027 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.416 5.568 -6.318 1.00 0.33 C ATOM 1021 C GLU A 80 -7.255 4.368 -6.736 1.00 0.27 C ATOM 1022 O GLU A 80 -8.313 4.525 -7.339 1.00 0.30 O ATOM 1023 CB GLU A 80 -5.392 5.908 -7.396 1.00 0.43 C ATOM 1024 CG GLU A 80 -4.194 4.998 -7.397 1.00 0.80 C ATOM 1025 CD GLU A 80 -3.196 5.349 -8.477 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -2.592 6.438 -8.405 1.00 1.86 O ATOM 1027 OE2 GLU A 80 -3.009 4.537 -9.406 1.00 2.13 O ATOM 0 H GLU A 80 -4.791 5.107 -5.066 1.00 0.30 H new ATOM 0 HA GLU A 80 -7.071 6.432 -6.206 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -5.875 5.860 -8.372 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.057 6.936 -7.256 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.704 5.048 -6.425 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -4.525 3.969 -7.534 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.797 3.177 -6.366 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.464 1.942 -6.730 1.00 0.24 C ATOM 1036 C LEU A 81 -8.827 1.863 -6.051 1.00 0.25 C ATOM 1037 O LEU A 81 -9.846 1.621 -6.697 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.603 0.757 -6.298 1.00 0.31 C ATOM 1039 CG LEU A 81 -6.556 -0.420 -7.269 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -5.709 -1.542 -6.695 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -7.953 -0.930 -7.596 1.00 1.17 C ATOM 0 H LEU A 81 -5.954 3.045 -5.807 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.607 1.916 -7.810 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.585 1.112 -6.137 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.970 0.396 -5.337 1.00 0.31 H new ATOM 0 HG LEU A 81 -6.103 -0.069 -8.196 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -5.684 -2.375 -7.398 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -4.695 -1.181 -6.524 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -6.139 -1.876 -5.751 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -7.881 -1.768 -8.290 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -8.444 -1.258 -6.680 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -8.535 -0.129 -8.053 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.831 2.086 -4.744 1.00 0.28 N ATOM 1054 CA LEU A 82 -10.056 2.012 -3.950 1.00 0.41 C ATOM 1055 C LEU A 82 -11.018 3.124 -4.324 1.00 0.46 C ATOM 1056 O LEU A 82 -12.238 2.970 -4.229 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.763 2.083 -2.445 1.00 0.50 C ATOM 1058 CG LEU A 82 -9.017 0.890 -1.846 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -9.399 -0.394 -2.553 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -7.523 1.113 -1.884 1.00 1.15 C ATOM 0 H LEU A 82 -7.997 2.321 -4.206 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.515 1.048 -4.172 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -9.181 2.984 -2.251 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.710 2.196 -1.916 1.00 0.50 H new ATOM 0 HG LEU A 82 -9.311 0.795 -0.801 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -8.856 -1.229 -2.110 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -10.471 -0.562 -2.448 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -9.145 -0.317 -3.610 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -7.015 0.250 -1.452 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -7.201 1.244 -2.917 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -7.274 2.005 -1.310 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.473 4.243 -4.763 1.00 0.45 N ATOM 1073 CA ASN A 83 -11.296 5.378 -5.150 1.00 0.55 C ATOM 1074 C ASN A 83 -11.708 5.228 -6.610 1.00 0.53 C ATOM 1075 O ASN A 83 -12.375 6.094 -7.178 1.00 0.59 O ATOM 1076 CB ASN A 83 -10.531 6.687 -4.934 1.00 0.67 C ATOM 1077 CG ASN A 83 -11.428 7.916 -4.906 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -12.637 7.771 -4.383 1.00 1.37 O flip ATOM 1079 ND2 ASN A 83 -11.023 9.001 -5.327 1.00 1.46 N flip ATOM 0 H ASN A 83 -9.469 4.392 -4.861 1.00 0.45 H new ATOM 0 HA ASN A 83 -12.192 5.405 -4.530 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.981 6.627 -3.995 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.794 6.803 -5.728 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -10.086 9.077 -5.724 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -11.624 9.823 -5.279 1.00 1.46 H new ATOM 1086 N LYS A 84 -11.290 4.095 -7.192 1.00 0.50 N ATOM 1087 CA LYS A 84 -11.601 3.716 -8.559 1.00 0.58 C ATOM 1088 C LYS A 84 -10.845 4.577 -9.561 1.00 1.18 C ATOM 1089 O LYS A 84 -10.992 5.799 -9.597 1.00 1.86 O ATOM 1090 CB LYS A 84 -13.099 3.779 -8.764 1.00 1.18 C ATOM 1091 CG LYS A 84 -13.822 2.505 -8.358 1.00 1.90 C ATOM 1092 CD LYS A 84 -15.329 2.703 -8.312 1.00 2.86 C ATOM 1093 CE LYS A 84 -15.733 3.691 -7.228 1.00 3.49 C ATOM 1094 NZ LYS A 84 -15.261 3.266 -5.882 1.00 4.17 N ATOM 0 H LYS A 84 -10.714 3.408 -6.706 1.00 0.50 H new ATOM 0 HA LYS A 84 -11.272 2.692 -8.733 1.00 0.58 H new ATOM 0 HB2 LYS A 84 -13.501 4.614 -8.190 1.00 1.18 H new ATOM 0 HB3 LYS A 84 -13.305 3.985 -9.814 1.00 1.18 H new ATOM 0 HG2 LYS A 84 -13.581 1.709 -9.063 1.00 1.90 H new ATOM 0 HG3 LYS A 84 -13.468 2.182 -7.379 1.00 1.90 H new ATOM 0 HD2 LYS A 84 -15.679 3.062 -9.280 1.00 2.86 H new ATOM 0 HD3 LYS A 84 -15.817 1.745 -8.132 1.00 2.86 H new ATOM 0 HE2 LYS A 84 -15.323 4.674 -7.462 1.00 3.49 H new ATOM 0 HE3 LYS A 84 -16.818 3.793 -7.216 1.00 3.49 H new ATOM 0 HZ1 LYS A 84 -15.772 3.800 -5.150 1.00 4.17 H new ATOM 0 HZ2 LYS A 84 -15.439 2.249 -5.757 1.00 4.17 H new ATOM 0 HZ3 LYS A 84 -14.241 3.452 -5.797 1.00 4.17 H new ATOM 1108 N THR A 85 -10.029 3.930 -10.373 1.00 1.78 N ATOM 1109 CA THR A 85 -9.170 4.629 -11.302 1.00 2.69 C ATOM 1110 C THR A 85 -9.046 3.839 -12.604 1.00 3.28 C ATOM 1111 O THR A 85 -9.593 4.299 -13.628 1.00 3.79 O ATOM 1112 CB THR A 85 -7.781 4.899 -10.668 1.00 3.20 C ATOM 1113 OG1 THR A 85 -6.862 5.424 -11.638 1.00 3.79 O ATOM 1114 CG2 THR A 85 -7.210 3.638 -10.032 1.00 2.93 C ATOM 1115 OXT THR A 85 -8.448 2.740 -12.595 1.00 3.62 O ATOM 0 H THR A 85 -9.945 2.914 -10.405 1.00 1.78 H new ATOM 0 HA THR A 85 -9.617 5.595 -11.535 1.00 2.69 H new ATOM 0 HB THR A 85 -7.921 5.645 -9.886 1.00 3.20 H new ATOM 0 HG1 THR A 85 -5.995 5.587 -11.212 1.00 3.79 H new ATOM 0 HG21 THR A 85 -6.236 3.859 -9.596 1.00 2.93 H new ATOM 0 HG22 THR A 85 -7.885 3.286 -9.252 1.00 2.93 H new ATOM 0 HG23 THR A 85 -7.100 2.865 -10.792 1.00 2.93 H new TER 1123 THR A 85