USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 445 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 6 HIS : no HD1:sc= -14.4! C(o=-14!,f=-19!) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0.0247 USER MOD Single : A 1 ARG N :NH3+ -106:sc= 0.111 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.769 K(o=-0.77,f=-6.5!) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.255 F(o=-2.9,f=-0.25) USER MOD Single : A 8 SER OG : rot 180:sc= 0.243 USER MOD Single : A 9 SER OG : rot -78:sc= 0.635 USER MOD Single : A 10 GLN :FLIP amide:sc= -6.47! C(o=-8.9!,f=-6.5!) USER MOD Single : A 12 GLN : amide:sc= 0.197 X(o=0.2,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -124:sc= -0.686 (180deg=-2.62!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.188 USER MOD Single : A 22 SER OG : rot 80:sc= 1.09 USER MOD Single : A 23 SER OG : rot 170:sc= -0.0457 USER MOD Single : A 25 TYR OH : rot -94:sc= 0.734 USER MOD Single : A 26 HIS : no HE2:sc= -4.46! C(o=-4.5!,f=-8.4!) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -1.37 (180deg=-2.37!) USER MOD Single : A 28 GLN : amide:sc= -2.06 K(o=-2.1,f=-7.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.325 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= -0.206 (180deg=-0.383) USER MOD Single : A 53 SER OG : rot 180:sc= -0.0223 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -4.99! C(o=-5!,f=-12!) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.353 F(o=-2.9!,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.458 -0.089 0.390 1.00 0.61 N ATOM 2 CA ARG A 1 0.585 1.096 1.276 1.00 0.45 C ATOM 3 C ARG A 1 1.095 2.294 0.482 1.00 0.42 C ATOM 4 O ARG A 1 1.619 2.141 -0.605 1.00 0.65 O ATOM 5 CB ARG A 1 1.587 0.795 2.401 1.00 0.51 C ATOM 6 CG ARG A 1 1.438 1.839 3.510 1.00 1.40 C ATOM 7 CD ARG A 1 2.265 1.408 4.720 1.00 1.22 C ATOM 8 NE ARG A 1 1.384 0.685 5.676 1.00 0.54 N ATOM 9 CZ ARG A 1 1.006 -0.535 5.404 1.00 0.90 C ATOM 10 NH1 ARG A 1 1.815 -1.522 5.679 1.00 0.90 N ATOM 11 NH2 ARG A 1 -0.168 -0.728 4.868 1.00 1.49 N ATOM 0 H1 ARG A 1 -0.547 -0.268 0.191 1.00 0.61 H new ATOM 0 H2 ARG A 1 0.961 0.090 -0.503 1.00 0.61 H new ATOM 0 H3 ARG A 1 0.871 -0.920 0.860 1.00 0.61 H new ATOM 0 HA ARG A 1 -0.395 1.323 1.695 1.00 0.45 H new ATOM 0 HB2 ARG A 1 1.412 -0.204 2.801 1.00 0.51 H new ATOM 0 HB3 ARG A 1 2.604 0.807 2.009 1.00 0.51 H new ATOM 0 HG2 ARG A 1 1.772 2.814 3.155 1.00 1.40 H new ATOM 0 HG3 ARG A 1 0.390 1.943 3.789 1.00 1.40 H new ATOM 0 HD2 ARG A 1 3.086 0.765 4.405 1.00 1.22 H new ATOM 0 HD3 ARG A 1 2.709 2.279 5.202 1.00 1.22 H new ATOM 0 HE ARG A 1 1.078 1.138 6.537 1.00 0.54 H new ATOM 0 HH11 ARG A 1 2.725 -1.334 6.099 1.00 0.90 H new ATOM 0 HH12 ARG A 1 1.537 -2.482 5.474 1.00 0.90 H new ATOM 0 HH21 ARG A 1 -0.774 0.067 4.668 1.00 1.49 H new ATOM 0 HH22 ARG A 1 -0.479 -1.674 4.649 1.00 1.49 H new ATOM 27 N ILE A 2 0.925 3.466 1.039 1.00 0.16 N ATOM 28 CA ILE A 2 1.393 4.695 0.342 1.00 0.13 C ATOM 29 C ILE A 2 2.188 5.564 1.285 1.00 0.12 C ATOM 30 O ILE A 2 2.050 5.473 2.486 1.00 0.16 O ATOM 31 CB ILE A 2 0.181 5.506 -0.137 1.00 0.11 C ATOM 32 CG1 ILE A 2 -0.420 4.807 -1.354 1.00 0.14 C ATOM 33 CG2 ILE A 2 0.665 6.928 -0.545 1.00 0.07 C ATOM 34 CD1 ILE A 2 -1.634 5.588 -1.846 1.00 0.11 C ATOM 0 H ILE A 2 0.483 3.622 1.945 1.00 0.16 H new ATOM 0 HA ILE A 2 2.016 4.394 -0.501 1.00 0.13 H new ATOM 0 HB ILE A 2 -0.566 5.583 0.653 1.00 0.11 H new ATOM 0 HG12 ILE A 2 0.324 4.734 -2.148 1.00 0.14 H new ATOM 0 HG13 ILE A 2 -0.711 3.789 -1.094 1.00 0.14 H new ATOM 0 HG21 ILE A 2 -0.185 7.517 -0.888 1.00 0.07 H new ATOM 0 HG22 ILE A 2 1.122 7.417 0.315 1.00 0.07 H new ATOM 0 HG23 ILE A 2 1.398 6.847 -1.348 1.00 0.07 H new ATOM 0 HD11 ILE A 2 -2.061 5.087 -2.715 1.00 0.11 H new ATOM 0 HD12 ILE A 2 -2.380 5.638 -1.053 1.00 0.11 H new ATOM 0 HD13 ILE A 2 -1.330 6.597 -2.123 1.00 0.11 H new ATOM 46 N CYS A 3 2.993 6.406 0.717 1.00 0.11 N ATOM 47 CA CYS A 3 3.815 7.306 1.561 1.00 0.13 C ATOM 48 C CYS A 3 4.228 8.535 0.770 1.00 0.13 C ATOM 49 O CYS A 3 4.766 8.435 -0.315 1.00 0.22 O ATOM 50 CB CYS A 3 5.081 6.574 2.015 1.00 0.20 C ATOM 51 SG CYS A 3 4.895 5.139 3.110 1.00 0.19 S ATOM 0 H CYS A 3 3.118 6.511 -0.290 1.00 0.11 H new ATOM 0 HA CYS A 3 3.222 7.606 2.425 1.00 0.13 H new ATOM 0 HB2 CYS A 3 5.614 6.245 1.123 1.00 0.20 H new ATOM 0 HB3 CYS A 3 5.721 7.297 2.520 1.00 0.20 H new ATOM 56 N PHE A 4 3.958 9.669 1.329 1.00 0.10 N ATOM 57 CA PHE A 4 4.322 10.930 0.642 1.00 0.08 C ATOM 58 C PHE A 4 5.829 10.995 0.452 1.00 0.15 C ATOM 59 O PHE A 4 6.570 10.555 1.309 1.00 0.23 O ATOM 60 CB PHE A 4 3.862 12.084 1.528 1.00 0.08 C ATOM 61 CG PHE A 4 2.343 12.252 1.396 1.00 0.11 C ATOM 62 CD1 PHE A 4 1.754 12.503 0.164 1.00 0.11 C ATOM 63 CD2 PHE A 4 1.527 12.044 2.491 1.00 0.23 C ATOM 64 CE1 PHE A 4 0.381 12.526 0.036 1.00 0.18 C ATOM 65 CE2 PHE A 4 0.153 12.067 2.356 1.00 0.29 C ATOM 66 CZ PHE A 4 -0.415 12.302 1.124 1.00 0.25 C ATOM 0 H PHE A 4 3.500 9.781 2.234 1.00 0.10 H new ATOM 0 HA PHE A 4 3.849 10.986 -0.338 1.00 0.08 H new ATOM 0 HB2 PHE A 4 4.129 11.888 2.567 1.00 0.08 H new ATOM 0 HB3 PHE A 4 4.368 13.005 1.237 1.00 0.08 H new ATOM 0 HD1 PHE A 4 2.376 12.682 -0.701 1.00 0.11 H new ATOM 0 HD2 PHE A 4 1.967 11.862 3.460 1.00 0.23 H new ATOM 0 HE1 PHE A 4 -0.067 12.722 -0.927 1.00 0.18 H new ATOM 0 HE2 PHE A 4 -0.477 11.901 3.218 1.00 0.29 H new ATOM 0 HZ PHE A 4 -1.490 12.309 1.017 1.00 0.25 H new ATOM 76 N ASN A 5 6.260 11.537 -0.665 1.00 0.19 N ATOM 77 CA ASN A 5 7.736 11.620 -0.902 1.00 0.28 C ATOM 78 C ASN A 5 8.231 13.005 -1.319 1.00 0.28 C ATOM 79 O ASN A 5 9.038 13.115 -2.220 1.00 0.40 O ATOM 80 CB ASN A 5 8.096 10.624 -2.002 1.00 0.43 C ATOM 81 CG ASN A 5 7.324 10.974 -3.272 1.00 0.50 C ATOM 82 OD1 ASN A 5 6.130 11.197 -3.247 1.00 1.83 O ATOM 83 ND2 ASN A 5 7.970 11.036 -4.400 1.00 1.65 N ATOM 0 H ASN A 5 5.669 11.916 -1.405 1.00 0.19 H new ATOM 0 HA ASN A 5 8.221 11.394 0.048 1.00 0.28 H new ATOM 0 HB2 ASN A 5 9.168 10.650 -2.196 1.00 0.43 H new ATOM 0 HB3 ASN A 5 7.854 9.610 -1.684 1.00 0.43 H new ATOM 0 HD21 ASN A 5 7.474 11.271 -5.260 1.00 1.65 H new ATOM 0 HD22 ASN A 5 8.972 10.849 -4.425 1.00 1.65 H new ATOM 90 N HIS A 6 7.744 14.025 -0.664 1.00 0.17 N ATOM 91 CA HIS A 6 8.186 15.410 -1.011 1.00 0.20 C ATOM 92 C HIS A 6 8.868 16.055 0.210 1.00 0.26 C ATOM 93 O HIS A 6 9.479 15.365 1.000 1.00 0.46 O ATOM 94 CB HIS A 6 6.944 16.205 -1.451 1.00 0.17 C ATOM 95 CG HIS A 6 5.718 15.598 -0.840 1.00 0.15 C ATOM 96 ND1 HIS A 6 5.030 16.082 0.108 1.00 0.10 N ATOM 97 CD2 HIS A 6 5.086 14.473 -1.214 1.00 0.16 C ATOM 98 CE1 HIS A 6 4.020 15.339 0.333 1.00 0.08 C ATOM 99 NE2 HIS A 6 3.989 14.300 -0.479 1.00 0.11 N ATOM 0 H HIS A 6 7.063 13.962 0.093 1.00 0.17 H new ATOM 0 HA HIS A 6 8.912 15.400 -1.824 1.00 0.20 H new ATOM 0 HB2 HIS A 6 7.038 17.247 -1.144 1.00 0.17 H new ATOM 0 HB3 HIS A 6 6.862 16.199 -2.538 1.00 0.17 H new ATOM 0 HD2 HIS A 6 5.419 13.807 -1.996 1.00 0.16 H new ATOM 0 HE1 HIS A 6 3.280 15.536 1.095 1.00 0.08 H new ATOM 0 HE2 HIS A 6 3.298 13.552 -0.531 1.00 0.11 H new ATOM 107 N GLN A 7 8.768 17.349 0.347 1.00 0.24 N ATOM 108 CA GLN A 7 9.408 18.016 1.505 1.00 0.32 C ATOM 109 C GLN A 7 8.930 19.465 1.619 1.00 0.39 C ATOM 110 O GLN A 7 8.785 20.153 0.629 1.00 0.82 O ATOM 111 CB GLN A 7 10.927 18.002 1.283 1.00 0.69 C ATOM 112 CG GLN A 7 11.596 18.931 2.294 1.00 1.60 C ATOM 113 CD GLN A 7 12.948 18.342 2.708 1.00 0.79 C ATOM 114 OE1 GLN A 7 13.129 17.994 3.953 1.00 1.40 O flip ATOM 115 NE2 GLN A 7 13.846 18.192 1.903 1.00 1.70 N flip ATOM 0 H GLN A 7 8.271 17.968 -0.294 1.00 0.24 H new ATOM 0 HA GLN A 7 9.144 17.490 2.423 1.00 0.32 H new ATOM 0 HB2 GLN A 7 11.312 16.988 1.393 1.00 0.69 H new ATOM 0 HB3 GLN A 7 11.160 18.323 0.268 1.00 0.69 H new ATOM 0 HG2 GLN A 7 11.736 19.920 1.859 1.00 1.60 H new ATOM 0 HG3 GLN A 7 10.958 19.055 3.169 1.00 1.60 H new ATOM 0 HE21 GLN A 7 13.708 18.463 0.929 1.00 1.70 H new ATOM 0 HE22 GLN A 7 14.737 17.795 2.201 1.00 1.70 H new ATOM 124 N SER A 8 8.684 19.894 2.828 1.00 0.20 N ATOM 125 CA SER A 8 8.213 21.293 3.036 1.00 0.31 C ATOM 126 C SER A 8 6.864 21.527 2.356 1.00 0.35 C ATOM 127 O SER A 8 6.070 20.619 2.213 1.00 0.32 O ATOM 128 CB SER A 8 9.239 22.250 2.420 1.00 0.56 C ATOM 129 OG SER A 8 9.009 23.484 3.086 1.00 0.78 O ATOM 0 H SER A 8 8.788 19.338 3.677 1.00 0.20 H new ATOM 0 HA SER A 8 8.101 21.468 4.106 1.00 0.31 H new ATOM 0 HB2 SER A 8 10.258 21.896 2.577 1.00 0.56 H new ATOM 0 HB3 SER A 8 9.098 22.346 1.343 1.00 0.56 H new ATOM 0 HG SER A 8 9.633 24.160 2.748 1.00 0.78 H new ATOM 135 N SER A 9 6.633 22.749 1.950 1.00 0.46 N ATOM 136 CA SER A 9 5.344 23.065 1.276 1.00 0.55 C ATOM 137 C SER A 9 5.470 22.924 -0.241 1.00 0.51 C ATOM 138 O SER A 9 6.035 23.774 -0.899 1.00 0.48 O ATOM 139 CB SER A 9 4.971 24.518 1.605 1.00 0.78 C ATOM 140 OG SER A 9 4.328 24.985 0.428 1.00 1.71 O ATOM 0 H SER A 9 7.276 23.533 2.056 1.00 0.46 H new ATOM 0 HA SER A 9 4.581 22.371 1.628 1.00 0.55 H new ATOM 0 HB2 SER A 9 4.310 24.574 2.470 1.00 0.78 H new ATOM 0 HB3 SER A 9 5.854 25.113 1.840 1.00 0.78 H new ATOM 0 HG SER A 9 5.003 25.207 -0.247 1.00 1.71 H new ATOM 146 N GLN A 10 4.943 21.850 -0.767 1.00 0.55 N ATOM 147 CA GLN A 10 5.024 21.639 -2.234 1.00 0.57 C ATOM 148 C GLN A 10 3.950 20.626 -2.679 1.00 0.50 C ATOM 149 O GLN A 10 3.554 19.779 -1.902 1.00 0.41 O ATOM 150 CB GLN A 10 6.430 21.084 -2.511 1.00 0.55 C ATOM 151 CG GLN A 10 6.524 19.653 -1.989 1.00 0.39 C ATOM 152 CD GLN A 10 6.252 18.681 -3.136 1.00 0.20 C ATOM 153 OE1 GLN A 10 5.197 17.923 -3.074 1.00 0.23 O flip ATOM 154 NE2 GLN A 10 6.997 18.605 -4.092 1.00 0.45 N flip ATOM 0 H GLN A 10 4.464 21.116 -0.245 1.00 0.55 H new ATOM 0 HA GLN A 10 4.851 22.565 -2.783 1.00 0.57 H new ATOM 0 HB2 GLN A 10 6.637 21.107 -3.581 1.00 0.55 H new ATOM 0 HB3 GLN A 10 7.181 21.709 -2.028 1.00 0.55 H new ATOM 0 HG2 GLN A 10 7.513 19.471 -1.569 1.00 0.39 H new ATOM 0 HG3 GLN A 10 5.803 19.498 -1.186 1.00 0.39 H new ATOM 0 HE21 GLN A 10 7.825 19.199 -4.142 1.00 0.45 H new ATOM 0 HE22 GLN A 10 6.795 17.947 -4.845 1.00 0.45 H new ATOM 163 N PRO A 11 3.486 20.720 -3.918 1.00 0.57 N ATOM 164 CA PRO A 11 2.458 19.789 -4.419 1.00 0.52 C ATOM 165 C PRO A 11 2.743 18.346 -3.986 1.00 0.37 C ATOM 166 O PRO A 11 3.422 17.600 -4.664 1.00 0.33 O ATOM 167 CB PRO A 11 2.520 19.944 -5.949 1.00 0.58 C ATOM 168 CG PRO A 11 3.331 21.234 -6.245 1.00 0.67 C ATOM 169 CD PRO A 11 3.955 21.704 -4.922 1.00 0.69 C ATOM 0 HA PRO A 11 1.469 20.013 -4.020 1.00 0.52 H new ATOM 0 HB2 PRO A 11 2.997 19.076 -6.405 1.00 0.58 H new ATOM 0 HB3 PRO A 11 1.517 20.015 -6.370 1.00 0.58 H new ATOM 0 HG2 PRO A 11 4.106 21.037 -6.986 1.00 0.67 H new ATOM 0 HG3 PRO A 11 2.683 22.007 -6.659 1.00 0.67 H new ATOM 0 HD2 PRO A 11 5.043 21.722 -4.981 1.00 0.69 H new ATOM 0 HD3 PRO A 11 3.633 22.714 -4.668 1.00 0.69 H new ATOM 177 N GLN A 12 2.189 17.988 -2.857 1.00 0.30 N ATOM 178 CA GLN A 12 2.385 16.609 -2.311 1.00 0.17 C ATOM 179 C GLN A 12 2.255 15.505 -3.356 1.00 0.15 C ATOM 180 O GLN A 12 1.262 15.387 -4.045 1.00 0.23 O ATOM 181 CB GLN A 12 1.347 16.353 -1.210 1.00 0.23 C ATOM 182 CG GLN A 12 -0.013 16.055 -1.835 1.00 0.19 C ATOM 183 CD GLN A 12 -1.112 16.387 -0.824 1.00 0.14 C ATOM 184 OE1 GLN A 12 -1.551 17.514 -0.715 1.00 0.65 O ATOM 185 NE2 GLN A 12 -1.583 15.436 -0.064 1.00 0.57 N ATOM 0 H GLN A 12 1.604 18.596 -2.284 1.00 0.30 H new ATOM 0 HA GLN A 12 3.406 16.573 -1.931 1.00 0.17 H new ATOM 0 HB2 GLN A 12 1.663 15.515 -0.589 1.00 0.23 H new ATOM 0 HB3 GLN A 12 1.274 17.223 -0.558 1.00 0.23 H new ATOM 0 HG2 GLN A 12 -0.147 16.644 -2.743 1.00 0.19 H new ATOM 0 HG3 GLN A 12 -0.072 15.006 -2.124 1.00 0.19 H new ATOM 0 HE21 GLN A 12 -1.219 14.487 -0.150 1.00 0.57 H new ATOM 0 HE22 GLN A 12 -2.315 15.642 0.616 1.00 0.57 H new ATOM 194 N THR A 13 3.297 14.727 -3.441 1.00 0.05 N ATOM 195 CA THR A 13 3.328 13.596 -4.406 1.00 0.07 C ATOM 196 C THR A 13 3.353 12.302 -3.600 1.00 0.11 C ATOM 197 O THR A 13 3.824 12.304 -2.485 1.00 0.42 O ATOM 198 CB THR A 13 4.606 13.696 -5.238 1.00 0.06 C ATOM 199 OG1 THR A 13 5.576 14.242 -4.364 1.00 0.15 O ATOM 200 CG2 THR A 13 4.454 14.741 -6.349 1.00 0.12 C ATOM 0 H THR A 13 4.139 14.829 -2.875 1.00 0.05 H new ATOM 0 HA THR A 13 2.461 13.620 -5.066 1.00 0.07 H new ATOM 0 HB THR A 13 4.849 12.722 -5.663 1.00 0.06 H new ATOM 0 HG1 THR A 13 6.429 14.332 -4.838 1.00 0.15 H new ATOM 0 HG21 THR A 13 5.376 14.794 -6.927 1.00 0.12 H new ATOM 0 HG22 THR A 13 3.630 14.458 -7.004 1.00 0.12 H new ATOM 0 HG23 THR A 13 4.247 15.715 -5.906 1.00 0.12 H new ATOM 208 N THR A 14 2.855 11.225 -4.152 1.00 0.22 N ATOM 209 CA THR A 14 2.873 9.955 -3.369 1.00 0.22 C ATOM 210 C THR A 14 3.578 8.823 -4.083 1.00 0.19 C ATOM 211 O THR A 14 3.441 8.634 -5.276 1.00 0.17 O ATOM 212 CB THR A 14 1.430 9.556 -3.073 1.00 0.23 C ATOM 213 OG1 THR A 14 0.723 9.719 -4.289 1.00 0.19 O ATOM 214 CG2 THR A 14 0.821 10.574 -2.123 1.00 0.29 C ATOM 0 H THR A 14 2.447 11.169 -5.085 1.00 0.22 H new ATOM 0 HA THR A 14 3.434 10.136 -2.452 1.00 0.22 H new ATOM 0 HB THR A 14 1.386 8.548 -2.661 1.00 0.23 H new ATOM 0 HG1 THR A 14 -0.216 9.473 -4.157 1.00 0.19 H new ATOM 0 HG21 THR A 14 -0.211 10.297 -1.906 1.00 0.29 H new ATOM 0 HG22 THR A 14 1.394 10.595 -1.196 1.00 0.29 H new ATOM 0 HG23 THR A 14 0.842 11.561 -2.585 1.00 0.29 H new ATOM 222 N LYS A 15 4.332 8.098 -3.307 1.00 0.25 N ATOM 223 CA LYS A 15 5.088 6.952 -3.850 1.00 0.22 C ATOM 224 C LYS A 15 4.630 5.676 -3.165 1.00 0.20 C ATOM 225 O LYS A 15 4.578 5.602 -1.949 1.00 0.19 O ATOM 226 CB LYS A 15 6.582 7.162 -3.556 1.00 0.24 C ATOM 227 CG LYS A 15 7.303 7.496 -4.864 1.00 0.23 C ATOM 228 CD LYS A 15 8.766 7.852 -4.563 1.00 0.35 C ATOM 229 CE LYS A 15 9.545 6.597 -4.143 1.00 0.62 C ATOM 230 NZ LYS A 15 9.447 6.387 -2.672 1.00 1.83 N ATOM 0 H LYS A 15 4.454 8.258 -2.307 1.00 0.25 H new ATOM 0 HA LYS A 15 4.920 6.875 -4.924 1.00 0.22 H new ATOM 0 HB2 LYS A 15 6.714 7.969 -2.836 1.00 0.24 H new ATOM 0 HB3 LYS A 15 7.008 6.264 -3.110 1.00 0.24 H new ATOM 0 HG2 LYS A 15 7.257 6.646 -5.545 1.00 0.23 H new ATOM 0 HG3 LYS A 15 6.809 8.331 -5.362 1.00 0.23 H new ATOM 0 HD2 LYS A 15 9.228 8.297 -5.444 1.00 0.35 H new ATOM 0 HD3 LYS A 15 8.810 8.598 -3.769 1.00 0.35 H new ATOM 0 HE2 LYS A 15 9.152 5.726 -4.667 1.00 0.62 H new ATOM 0 HE3 LYS A 15 10.591 6.698 -4.433 1.00 0.62 H new ATOM 0 HZ1 LYS A 15 10.402 6.339 -2.264 1.00 1.83 H new ATOM 0 HZ2 LYS A 15 8.926 7.178 -2.242 1.00 1.83 H new ATOM 0 HZ3 LYS A 15 8.944 5.497 -2.481 1.00 1.83 H new ATOM 244 N THR A 16 4.274 4.703 -3.946 1.00 0.19 N ATOM 245 CA THR A 16 3.821 3.439 -3.336 1.00 0.17 C ATOM 246 C THR A 16 5.011 2.771 -2.663 1.00 0.21 C ATOM 247 O THR A 16 6.104 2.767 -3.189 1.00 0.50 O ATOM 248 CB THR A 16 3.242 2.546 -4.440 1.00 0.20 C ATOM 249 OG1 THR A 16 2.194 1.821 -3.822 1.00 1.01 O ATOM 250 CG2 THR A 16 4.234 1.472 -4.886 1.00 0.99 C ATOM 0 H THR A 16 4.278 4.729 -4.966 1.00 0.19 H new ATOM 0 HA THR A 16 3.050 3.617 -2.587 1.00 0.17 H new ATOM 0 HB THR A 16 2.960 3.168 -5.290 1.00 0.20 H new ATOM 0 HG1 THR A 16 1.776 1.226 -4.479 1.00 1.01 H new ATOM 0 HG21 THR A 16 3.783 0.862 -5.669 1.00 0.99 H new ATOM 0 HG22 THR A 16 5.136 1.947 -5.271 1.00 0.99 H new ATOM 0 HG23 THR A 16 4.491 0.839 -4.037 1.00 0.99 H new ATOM 258 N CYS A 17 4.791 2.242 -1.501 1.00 0.25 N ATOM 259 CA CYS A 17 5.915 1.581 -0.807 1.00 0.28 C ATOM 260 C CYS A 17 6.392 0.377 -1.603 1.00 0.38 C ATOM 261 O CYS A 17 5.603 -0.397 -2.105 1.00 0.38 O ATOM 262 CB CYS A 17 5.445 1.135 0.576 1.00 0.23 C ATOM 263 SG CYS A 17 5.627 2.328 1.930 1.00 0.14 S ATOM 0 H CYS A 17 3.898 2.238 -1.009 1.00 0.25 H new ATOM 0 HA CYS A 17 6.745 2.281 -0.710 1.00 0.28 H new ATOM 0 HB2 CYS A 17 4.392 0.861 0.504 1.00 0.23 H new ATOM 0 HB3 CYS A 17 5.992 0.231 0.845 1.00 0.23 H new ATOM 268 N SER A 18 7.681 0.253 -1.705 1.00 0.46 N ATOM 269 CA SER A 18 8.251 -0.891 -2.467 1.00 0.56 C ATOM 270 C SER A 18 8.417 -2.115 -1.564 1.00 0.53 C ATOM 271 O SER A 18 8.361 -2.003 -0.356 1.00 0.45 O ATOM 272 CB SER A 18 9.628 -0.459 -2.985 1.00 0.54 C ATOM 273 OG SER A 18 9.807 0.843 -2.446 1.00 0.46 O ATOM 0 H SER A 18 8.364 0.890 -1.296 1.00 0.46 H new ATOM 0 HA SER A 18 7.583 -1.159 -3.286 1.00 0.56 H new ATOM 0 HB2 SER A 18 10.411 -1.140 -2.651 1.00 0.54 H new ATOM 0 HB3 SER A 18 9.659 -0.447 -4.075 1.00 0.54 H new ATOM 0 HG SER A 18 10.675 1.198 -2.730 1.00 0.46 H new ATOM 279 N PRO A 19 8.617 -3.273 -2.164 1.00 0.64 N ATOM 280 CA PRO A 19 8.789 -4.507 -1.388 1.00 0.66 C ATOM 281 C PRO A 19 9.812 -4.296 -0.277 1.00 0.50 C ATOM 282 O PRO A 19 10.704 -3.478 -0.401 1.00 0.35 O ATOM 283 CB PRO A 19 9.287 -5.544 -2.408 1.00 0.76 C ATOM 284 CG PRO A 19 9.153 -4.910 -3.817 1.00 0.85 C ATOM 285 CD PRO A 19 8.719 -3.446 -3.630 1.00 0.78 C ATOM 0 HA PRO A 19 7.868 -4.827 -0.901 1.00 0.66 H new ATOM 0 HB2 PRO A 19 10.323 -5.814 -2.206 1.00 0.76 H new ATOM 0 HB3 PRO A 19 8.700 -6.460 -2.342 1.00 0.76 H new ATOM 0 HG2 PRO A 19 10.101 -4.963 -4.352 1.00 0.85 H new ATOM 0 HG3 PRO A 19 8.420 -5.453 -4.413 1.00 0.85 H new ATOM 0 HD2 PRO A 19 9.447 -2.758 -4.061 1.00 0.78 H new ATOM 0 HD3 PRO A 19 7.765 -3.249 -4.120 1.00 0.78 H new ATOM 293 N GLY A 20 9.673 -5.036 0.786 1.00 0.57 N ATOM 294 CA GLY A 20 10.634 -4.875 1.906 1.00 0.51 C ATOM 295 C GLY A 20 10.218 -3.641 2.703 1.00 0.47 C ATOM 296 O GLY A 20 10.233 -3.635 3.919 1.00 0.66 O ATOM 0 H GLY A 20 8.945 -5.736 0.926 1.00 0.57 H new ATOM 0 HA2 GLY A 20 10.631 -5.760 2.542 1.00 0.51 H new ATOM 0 HA3 GLY A 20 11.649 -4.760 1.525 1.00 0.51 H new ATOM 300 N GLU A 21 9.853 -2.615 1.980 1.00 0.26 N ATOM 301 CA GLU A 21 9.420 -1.358 2.629 1.00 0.18 C ATOM 302 C GLU A 21 7.944 -1.477 3.017 1.00 0.21 C ATOM 303 O GLU A 21 7.075 -1.356 2.177 1.00 0.22 O ATOM 304 CB GLU A 21 9.587 -0.228 1.596 1.00 0.15 C ATOM 305 CG GLU A 21 10.293 0.962 2.241 1.00 0.24 C ATOM 306 CD GLU A 21 11.793 0.672 2.332 1.00 0.31 C ATOM 307 OE1 GLU A 21 12.442 0.860 1.315 1.00 0.60 O ATOM 308 OE2 GLU A 21 12.204 0.278 3.410 1.00 0.53 O ATOM 0 H GLU A 21 9.839 -2.601 0.960 1.00 0.26 H new ATOM 0 HA GLU A 21 10.009 -1.156 3.524 1.00 0.18 H new ATOM 0 HB2 GLU A 21 10.163 -0.585 0.742 1.00 0.15 H new ATOM 0 HB3 GLU A 21 8.612 0.078 1.217 1.00 0.15 H new ATOM 0 HG2 GLU A 21 10.120 1.864 1.654 1.00 0.24 H new ATOM 0 HG3 GLU A 21 9.886 1.146 3.235 1.00 0.24 H new ATOM 315 N SER A 22 7.693 -1.732 4.277 1.00 0.24 N ATOM 316 CA SER A 22 6.278 -1.865 4.735 1.00 0.27 C ATOM 317 C SER A 22 5.925 -0.814 5.783 1.00 0.31 C ATOM 318 O SER A 22 5.189 -1.088 6.710 1.00 0.57 O ATOM 319 CB SER A 22 6.107 -3.258 5.356 1.00 0.23 C ATOM 320 OG SER A 22 6.521 -3.092 6.705 1.00 1.88 O ATOM 0 H SER A 22 8.400 -1.853 5.002 1.00 0.24 H new ATOM 0 HA SER A 22 5.618 -1.724 3.879 1.00 0.27 H new ATOM 0 HB2 SER A 22 5.073 -3.597 5.296 1.00 0.23 H new ATOM 0 HB3 SER A 22 6.716 -4.001 4.841 1.00 0.23 H new ATOM 0 HG SER A 22 5.791 -2.695 7.225 1.00 1.88 H new ATOM 326 N SER A 23 6.453 0.369 5.625 1.00 0.13 N ATOM 327 CA SER A 23 6.143 1.435 6.615 1.00 0.14 C ATOM 328 C SER A 23 6.479 2.826 6.085 1.00 0.16 C ATOM 329 O SER A 23 7.349 2.991 5.251 1.00 0.21 O ATOM 330 CB SER A 23 6.967 1.186 7.879 1.00 0.11 C ATOM 331 OG SER A 23 7.460 2.471 8.232 1.00 0.16 O ATOM 0 H SER A 23 7.076 0.640 4.865 1.00 0.13 H new ATOM 0 HA SER A 23 5.073 1.400 6.821 1.00 0.14 H new ATOM 0 HB2 SER A 23 6.356 0.761 8.675 1.00 0.11 H new ATOM 0 HB3 SER A 23 7.780 0.485 7.693 1.00 0.11 H new ATOM 0 HG SER A 23 7.868 2.432 9.122 1.00 0.16 H new ATOM 337 N CYS A 24 5.772 3.799 6.589 1.00 0.11 N ATOM 338 CA CYS A 24 6.015 5.200 6.147 1.00 0.12 C ATOM 339 C CYS A 24 6.883 5.902 7.180 1.00 0.11 C ATOM 340 O CYS A 24 6.908 5.501 8.325 1.00 0.14 O ATOM 341 CB CYS A 24 4.673 5.946 6.070 1.00 0.14 C ATOM 342 SG CYS A 24 3.652 5.768 4.579 1.00 0.19 S ATOM 0 H CYS A 24 5.037 3.685 7.287 1.00 0.11 H new ATOM 0 HA CYS A 24 6.505 5.194 5.173 1.00 0.12 H new ATOM 0 HB2 CYS A 24 4.071 5.629 6.921 1.00 0.14 H new ATOM 0 HB3 CYS A 24 4.879 7.008 6.203 1.00 0.14 H new ATOM 347 N TYR A 25 7.581 6.929 6.769 1.00 0.08 N ATOM 348 CA TYR A 25 8.444 7.649 7.746 1.00 0.10 C ATOM 349 C TYR A 25 8.377 9.150 7.551 1.00 0.09 C ATOM 350 O TYR A 25 8.477 9.646 6.442 1.00 0.16 O ATOM 351 CB TYR A 25 9.899 7.192 7.572 1.00 0.12 C ATOM 352 CG TYR A 25 10.576 7.952 6.422 1.00 0.12 C ATOM 353 CD1 TYR A 25 11.071 9.230 6.610 1.00 2.39 C ATOM 354 CD2 TYR A 25 10.735 7.354 5.189 1.00 2.37 C ATOM 355 CE1 TYR A 25 11.711 9.896 5.580 1.00 2.36 C ATOM 356 CE2 TYR A 25 11.374 8.019 4.161 1.00 2.40 C ATOM 357 CZ TYR A 25 11.867 9.294 4.349 1.00 0.13 C ATOM 358 OH TYR A 25 12.508 9.958 3.321 1.00 0.14 O ATOM 0 H TYR A 25 7.591 7.294 5.816 1.00 0.08 H new ATOM 0 HA TYR A 25 8.083 7.415 8.747 1.00 0.10 H new ATOM 0 HB2 TYR A 25 10.450 7.358 8.498 1.00 0.12 H new ATOM 0 HB3 TYR A 25 9.927 6.121 7.372 1.00 0.12 H new ATOM 0 HD1 TYR A 25 10.957 9.712 7.570 1.00 2.39 H new ATOM 0 HD2 TYR A 25 10.356 6.356 5.026 1.00 2.37 H new ATOM 0 HE1 TYR A 25 12.091 10.894 5.741 1.00 2.36 H new ATOM 0 HE2 TYR A 25 11.489 7.537 3.201 1.00 2.40 H new ATOM 0 HH TYR A 25 11.845 10.414 2.762 1.00 0.14 H new ATOM 368 N HIS A 26 8.198 9.831 8.648 1.00 0.09 N ATOM 369 CA HIS A 26 8.120 11.309 8.598 1.00 0.11 C ATOM 370 C HIS A 26 9.291 11.898 9.363 1.00 0.12 C ATOM 371 O HIS A 26 9.335 11.841 10.577 1.00 0.21 O ATOM 372 CB HIS A 26 6.828 11.765 9.285 1.00 0.14 C ATOM 373 CG HIS A 26 6.775 13.297 9.266 1.00 0.17 C ATOM 374 ND1 HIS A 26 6.129 14.025 10.081 1.00 0.22 N ATOM 375 CD2 HIS A 26 7.390 14.186 8.407 1.00 0.15 C ATOM 376 CE1 HIS A 26 6.290 15.267 9.802 1.00 0.24 C ATOM 377 NE2 HIS A 26 7.074 15.444 8.752 1.00 0.20 N ATOM 0 H HIS A 26 8.103 9.422 9.578 1.00 0.09 H new ATOM 0 HA HIS A 26 8.140 11.638 7.559 1.00 0.11 H new ATOM 0 HB2 HIS A 26 5.960 11.351 8.771 1.00 0.14 H new ATOM 0 HB3 HIS A 26 6.796 11.399 10.311 1.00 0.14 H new ATOM 0 HD1 HIS A 26 5.561 13.672 10.851 1.00 0.22 H new ATOM 0 HD2 HIS A 26 8.029 13.910 7.581 1.00 0.15 H new ATOM 0 HE1 HIS A 26 5.838 16.074 10.360 1.00 0.24 H new ATOM 385 N LYS A 27 10.209 12.454 8.639 1.00 0.09 N ATOM 386 CA LYS A 27 11.393 13.057 9.286 1.00 0.11 C ATOM 387 C LYS A 27 11.207 14.570 9.388 1.00 0.11 C ATOM 388 O LYS A 27 11.147 15.249 8.387 1.00 0.30 O ATOM 389 CB LYS A 27 12.586 12.715 8.382 1.00 0.15 C ATOM 390 CG LYS A 27 13.883 12.611 9.191 1.00 0.22 C ATOM 391 CD LYS A 27 14.967 11.980 8.288 1.00 0.47 C ATOM 392 CE LYS A 27 16.277 12.785 8.317 1.00 0.85 C ATOM 393 NZ LYS A 27 17.142 12.343 9.445 1.00 1.33 N ATOM 0 H LYS A 27 10.190 12.517 7.621 1.00 0.09 H new ATOM 0 HA LYS A 27 11.547 12.678 10.297 1.00 0.11 H new ATOM 0 HB2 LYS A 27 12.398 11.772 7.869 1.00 0.15 H new ATOM 0 HB3 LYS A 27 12.694 13.480 7.613 1.00 0.15 H new ATOM 0 HG2 LYS A 27 14.199 13.597 9.531 1.00 0.22 H new ATOM 0 HG3 LYS A 27 13.728 12.001 10.081 1.00 0.22 H new ATOM 0 HD2 LYS A 27 15.161 10.958 8.614 1.00 0.47 H new ATOM 0 HD3 LYS A 27 14.598 11.923 7.264 1.00 0.47 H new ATOM 0 HE2 LYS A 27 16.808 12.658 7.374 1.00 0.85 H new ATOM 0 HE3 LYS A 27 16.055 13.847 8.417 1.00 0.85 H new ATOM 0 HZ1 LYS A 27 17.858 13.072 9.640 1.00 1.33 H new ATOM 0 HZ2 LYS A 27 16.558 12.195 10.293 1.00 1.33 H new ATOM 0 HZ3 LYS A 27 17.615 11.452 9.191 1.00 1.33 H new ATOM 407 N GLN A 28 11.103 15.065 10.600 1.00 0.17 N ATOM 408 CA GLN A 28 10.915 16.534 10.783 1.00 0.15 C ATOM 409 C GLN A 28 11.902 17.116 11.790 1.00 0.09 C ATOM 410 O GLN A 28 12.159 16.534 12.826 1.00 0.06 O ATOM 411 CB GLN A 28 9.490 16.768 11.300 1.00 0.17 C ATOM 412 CG GLN A 28 9.351 18.221 11.756 1.00 0.11 C ATOM 413 CD GLN A 28 7.904 18.679 11.567 1.00 0.21 C ATOM 414 OE1 GLN A 28 7.607 19.503 10.725 1.00 1.91 O ATOM 415 NE2 GLN A 28 6.974 18.175 12.330 1.00 1.91 N ATOM 0 H GLN A 28 11.140 14.518 11.460 1.00 0.17 H new ATOM 0 HA GLN A 28 11.086 17.027 9.826 1.00 0.15 H new ATOM 0 HB2 GLN A 28 8.766 16.550 10.515 1.00 0.17 H new ATOM 0 HB3 GLN A 28 9.276 16.093 12.128 1.00 0.17 H new ATOM 0 HG2 GLN A 28 9.639 18.314 12.803 1.00 0.11 H new ATOM 0 HG3 GLN A 28 10.023 18.859 11.183 1.00 0.11 H new ATOM 0 HE21 GLN A 28 7.216 17.483 13.039 1.00 1.91 H new ATOM 0 HE22 GLN A 28 6.005 18.473 12.218 1.00 1.91 H new ATOM 424 N TRP A 29 12.431 18.265 11.457 1.00 0.10 N ATOM 425 CA TRP A 29 13.407 18.921 12.367 1.00 0.10 C ATOM 426 C TRP A 29 13.700 20.352 11.923 1.00 0.19 C ATOM 427 O TRP A 29 13.855 20.624 10.752 1.00 0.26 O ATOM 428 CB TRP A 29 14.690 18.089 12.364 1.00 0.10 C ATOM 429 CG TRP A 29 15.499 18.339 11.087 1.00 0.04 C ATOM 430 CD1 TRP A 29 16.461 19.248 10.990 1.00 0.04 C ATOM 431 CD2 TRP A 29 15.408 17.661 9.947 1.00 0.13 C ATOM 432 NE1 TRP A 29 16.945 19.093 9.767 1.00 0.10 N ATOM 433 CE2 TRP A 29 16.349 18.127 9.046 1.00 0.19 C ATOM 434 CE3 TRP A 29 14.555 16.655 9.572 1.00 0.22 C ATOM 435 CZ2 TRP A 29 16.436 17.590 7.789 1.00 0.34 C ATOM 436 CZ3 TRP A 29 14.640 16.119 8.314 1.00 0.37 C ATOM 437 CH2 TRP A 29 15.580 16.587 7.416 1.00 0.43 C ATOM 0 H TRP A 29 12.228 18.773 10.596 1.00 0.10 H new ATOM 0 HA TRP A 29 12.991 18.974 13.373 1.00 0.10 H new ATOM 0 HB2 TRP A 29 15.293 18.340 13.237 1.00 0.10 H new ATOM 0 HB3 TRP A 29 14.442 17.030 12.441 1.00 0.10 H new ATOM 0 HD1 TRP A 29 16.778 19.956 11.741 1.00 0.04 H new ATOM 0 HE1 TRP A 29 17.709 19.661 9.401 1.00 0.10 H new ATOM 0 HE3 TRP A 29 13.817 16.285 10.268 1.00 0.22 H new ATOM 0 HZ2 TRP A 29 17.177 17.956 7.094 1.00 0.34 H new ATOM 0 HZ3 TRP A 29 13.968 15.326 8.022 1.00 0.37 H new ATOM 0 HH2 TRP A 29 15.640 16.164 6.424 1.00 0.43 H new ATOM 448 N SER A 30 13.771 21.239 12.881 1.00 0.27 N ATOM 449 CA SER A 30 14.049 22.668 12.560 1.00 0.39 C ATOM 450 C SER A 30 15.468 22.874 12.047 1.00 0.18 C ATOM 451 O SER A 30 16.377 22.149 12.397 1.00 0.24 O ATOM 452 CB SER A 30 13.867 23.494 13.839 1.00 0.63 C ATOM 453 OG SER A 30 13.746 24.830 13.374 1.00 0.69 O ATOM 0 H SER A 30 13.648 21.034 13.873 1.00 0.27 H new ATOM 0 HA SER A 30 13.360 22.981 11.776 1.00 0.39 H new ATOM 0 HB2 SER A 30 12.981 23.183 14.392 1.00 0.63 H new ATOM 0 HB3 SER A 30 14.718 23.381 14.511 1.00 0.63 H new ATOM 0 HG SER A 30 13.623 25.432 14.137 1.00 0.69 H new ATOM 459 N ASP A 31 15.625 23.877 11.225 1.00 0.47 N ATOM 460 CA ASP A 31 16.971 24.164 10.669 1.00 0.57 C ATOM 461 C ASP A 31 16.991 25.519 9.965 1.00 0.92 C ATOM 462 O ASP A 31 16.143 26.357 10.193 1.00 1.51 O ATOM 463 CB ASP A 31 17.316 23.075 9.646 1.00 0.50 C ATOM 464 CG ASP A 31 18.807 22.747 9.740 1.00 0.60 C ATOM 465 OD1 ASP A 31 19.550 23.403 9.028 1.00 1.14 O ATOM 466 OD2 ASP A 31 19.120 21.862 10.518 1.00 1.81 O ATOM 0 H ASP A 31 14.882 24.505 10.918 1.00 0.47 H new ATOM 0 HA ASP A 31 17.694 24.182 11.484 1.00 0.57 H new ATOM 0 HB2 ASP A 31 16.723 22.181 9.836 1.00 0.50 H new ATOM 0 HB3 ASP A 31 17.069 23.414 8.640 1.00 0.50 H new ATOM 471 N PHE A 32 17.967 25.699 9.121 1.00 0.65 N ATOM 472 CA PHE A 32 18.082 26.981 8.380 1.00 1.08 C ATOM 473 C PHE A 32 16.723 27.445 7.853 1.00 1.16 C ATOM 474 O PHE A 32 16.185 28.433 8.314 1.00 1.76 O ATOM 475 CB PHE A 32 19.034 26.743 7.203 1.00 1.84 C ATOM 476 CG PHE A 32 18.681 27.668 6.038 1.00 1.88 C ATOM 477 CD1 PHE A 32 18.709 29.041 6.200 1.00 1.72 C ATOM 478 CD2 PHE A 32 18.370 27.142 4.796 1.00 2.53 C ATOM 479 CE1 PHE A 32 18.435 29.876 5.136 1.00 2.32 C ATOM 480 CE2 PHE A 32 18.099 27.980 3.732 1.00 2.97 C ATOM 481 CZ PHE A 32 18.131 29.346 3.903 1.00 2.90 C ATOM 0 H PHE A 32 18.691 25.011 8.913 1.00 0.65 H new ATOM 0 HA PHE A 32 18.456 27.758 9.047 1.00 1.08 H new ATOM 0 HB2 PHE A 32 20.063 26.920 7.517 1.00 1.84 H new ATOM 0 HB3 PHE A 32 18.973 25.703 6.882 1.00 1.84 H new ATOM 0 HD1 PHE A 32 18.947 29.463 7.165 1.00 1.72 H new ATOM 0 HD2 PHE A 32 18.339 26.071 4.658 1.00 2.53 H new ATOM 0 HE1 PHE A 32 18.459 30.947 5.271 1.00 2.32 H new ATOM 0 HE2 PHE A 32 17.862 27.563 2.764 1.00 2.97 H new ATOM 0 HZ PHE A 32 17.918 30.000 3.071 1.00 2.90 H new ATOM 491 N ARG A 33 16.187 26.725 6.906 1.00 1.08 N ATOM 492 CA ARG A 33 14.864 27.121 6.348 1.00 1.17 C ATOM 493 C ARG A 33 13.805 27.186 7.443 1.00 0.89 C ATOM 494 O ARG A 33 12.874 27.964 7.363 1.00 1.13 O ATOM 495 CB ARG A 33 14.432 26.063 5.321 1.00 1.40 C ATOM 496 CG ARG A 33 14.880 26.498 3.925 1.00 1.62 C ATOM 497 CD ARG A 33 14.399 25.473 2.895 1.00 1.92 C ATOM 498 NE ARG A 33 13.536 26.156 1.892 1.00 1.68 N ATOM 499 CZ ARG A 33 13.560 25.758 0.648 1.00 1.65 C ATOM 500 NH1 ARG A 33 14.714 25.551 0.076 1.00 0.90 N ATOM 501 NH2 ARG A 33 12.430 25.572 0.023 1.00 2.47 N ATOM 0 H ARG A 33 16.603 25.888 6.498 1.00 1.08 H new ATOM 0 HA ARG A 33 14.958 28.105 5.890 1.00 1.17 H new ATOM 0 HB2 ARG A 33 14.871 25.097 5.571 1.00 1.40 H new ATOM 0 HB3 ARG A 33 13.350 25.938 5.345 1.00 1.40 H new ATOM 0 HG2 ARG A 33 14.475 27.483 3.691 1.00 1.62 H new ATOM 0 HG3 ARG A 33 15.966 26.584 3.890 1.00 1.62 H new ATOM 0 HD2 ARG A 33 15.252 25.007 2.402 1.00 1.92 H new ATOM 0 HD3 ARG A 33 13.843 24.676 3.389 1.00 1.92 H new ATOM 0 HE ARG A 33 12.931 26.928 2.174 1.00 1.68 H new ATOM 0 HH11 ARG A 33 15.577 25.700 0.599 1.00 0.90 H new ATOM 0 HH12 ARG A 33 14.754 25.240 -0.895 1.00 0.90 H new ATOM 0 HH21 ARG A 33 11.547 25.737 0.506 1.00 2.47 H new ATOM 0 HH22 ARG A 33 12.430 25.261 -0.949 1.00 2.47 H new ATOM 515 N GLY A 34 13.972 26.366 8.446 1.00 0.62 N ATOM 516 CA GLY A 34 12.994 26.346 9.565 1.00 0.74 C ATOM 517 C GLY A 34 12.499 24.919 9.748 1.00 0.70 C ATOM 518 O GLY A 34 13.279 23.989 9.715 1.00 1.42 O ATOM 0 H GLY A 34 14.747 25.709 8.536 1.00 0.62 H new ATOM 0 HA2 GLY A 34 13.460 26.706 10.482 1.00 0.74 H new ATOM 0 HA3 GLY A 34 12.158 27.012 9.350 1.00 0.74 H new ATOM 522 N THR A 35 11.218 24.760 9.909 1.00 1.16 N ATOM 523 CA THR A 35 10.695 23.386 10.090 1.00 1.00 C ATOM 524 C THR A 35 10.913 22.543 8.831 1.00 0.85 C ATOM 525 O THR A 35 10.066 22.487 7.963 1.00 1.09 O ATOM 526 CB THR A 35 9.197 23.461 10.382 1.00 1.11 C ATOM 527 OG1 THR A 35 9.078 24.275 11.537 1.00 1.43 O ATOM 528 CG2 THR A 35 8.676 22.088 10.818 1.00 0.94 C ATOM 0 H THR A 35 10.524 25.507 9.923 1.00 1.16 H new ATOM 0 HA THR A 35 11.228 22.918 10.918 1.00 1.00 H new ATOM 0 HB THR A 35 8.659 23.820 9.504 1.00 1.11 H new ATOM 0 HG1 THR A 35 8.132 24.365 11.778 1.00 1.43 H new ATOM 0 HG21 THR A 35 7.608 22.153 11.024 1.00 0.94 H new ATOM 0 HG22 THR A 35 8.849 21.364 10.022 1.00 0.94 H new ATOM 0 HG23 THR A 35 9.200 21.769 11.719 1.00 0.94 H new ATOM 536 N ILE A 36 12.051 21.902 8.761 1.00 0.49 N ATOM 537 CA ILE A 36 12.349 21.055 7.570 1.00 0.42 C ATOM 538 C ILE A 36 11.599 19.730 7.709 1.00 0.29 C ATOM 539 O ILE A 36 11.516 19.191 8.797 1.00 0.42 O ATOM 540 CB ILE A 36 13.867 20.819 7.516 1.00 0.39 C ATOM 541 CG1 ILE A 36 14.490 21.834 6.554 1.00 0.52 C ATOM 542 CG2 ILE A 36 14.162 19.395 7.001 1.00 0.38 C ATOM 543 CD1 ILE A 36 16.021 21.745 6.609 1.00 0.45 C ATOM 0 H ILE A 36 12.782 21.928 9.472 1.00 0.49 H new ATOM 0 HA ILE A 36 12.029 21.543 6.649 1.00 0.42 H new ATOM 0 HB ILE A 36 14.287 20.934 8.515 1.00 0.39 H new ATOM 0 HG12 ILE A 36 14.144 21.644 5.538 1.00 0.52 H new ATOM 0 HG13 ILE A 36 14.167 22.841 6.817 1.00 0.52 H new ATOM 0 HG21 ILE A 36 15.240 19.237 6.966 1.00 0.38 H new ATOM 0 HG22 ILE A 36 13.710 18.665 7.672 1.00 0.38 H new ATOM 0 HG23 ILE A 36 13.745 19.276 6.001 1.00 0.38 H new ATOM 0 HD11 ILE A 36 16.453 22.472 5.921 1.00 0.45 H new ATOM 0 HD12 ILE A 36 16.362 21.958 7.622 1.00 0.45 H new ATOM 0 HD13 ILE A 36 16.338 20.742 6.323 1.00 0.45 H new ATOM 555 N ILE A 37 11.065 19.221 6.617 1.00 0.14 N ATOM 556 CA ILE A 37 10.321 17.928 6.713 1.00 0.15 C ATOM 557 C ILE A 37 10.623 16.957 5.580 1.00 0.22 C ATOM 558 O ILE A 37 10.221 17.168 4.455 1.00 0.40 O ATOM 559 CB ILE A 37 8.813 18.216 6.665 1.00 0.16 C ATOM 560 CG1 ILE A 37 8.345 18.818 7.989 1.00 0.17 C ATOM 561 CG2 ILE A 37 8.074 16.880 6.435 1.00 0.22 C ATOM 562 CD1 ILE A 37 7.284 19.881 7.696 1.00 0.33 C ATOM 0 H ILE A 37 11.112 19.637 5.687 1.00 0.14 H new ATOM 0 HA ILE A 37 10.639 17.466 7.648 1.00 0.15 H new ATOM 0 HB ILE A 37 8.602 18.922 5.862 1.00 0.16 H new ATOM 0 HG12 ILE A 37 7.934 18.041 8.633 1.00 0.17 H new ATOM 0 HG13 ILE A 37 9.187 19.261 8.521 1.00 0.17 H new ATOM 0 HG21 ILE A 37 7.000 17.060 6.397 1.00 0.22 H new ATOM 0 HG22 ILE A 37 8.401 16.441 5.493 1.00 0.22 H new ATOM 0 HG23 ILE A 37 8.298 16.195 7.252 1.00 0.22 H new ATOM 0 HD11 ILE A 37 6.940 20.320 8.633 1.00 0.33 H new ATOM 0 HD12 ILE A 37 7.714 20.660 7.066 1.00 0.33 H new ATOM 0 HD13 ILE A 37 6.441 19.421 7.180 1.00 0.33 H new ATOM 574 N GLU A 38 11.335 15.915 5.904 1.00 0.07 N ATOM 575 CA GLU A 38 11.672 14.907 4.876 1.00 0.12 C ATOM 576 C GLU A 38 10.658 13.782 5.040 1.00 0.16 C ATOM 577 O GLU A 38 10.183 13.552 6.136 1.00 0.34 O ATOM 578 CB GLU A 38 13.090 14.381 5.128 1.00 0.19 C ATOM 579 CG GLU A 38 13.969 14.679 3.917 1.00 0.29 C ATOM 580 CD GLU A 38 13.392 13.989 2.679 1.00 0.41 C ATOM 581 OE1 GLU A 38 13.262 12.778 2.747 1.00 0.42 O ATOM 582 OE2 GLU A 38 13.112 14.712 1.738 1.00 0.50 O ATOM 0 H GLU A 38 11.696 15.722 6.838 1.00 0.07 H new ATOM 0 HA GLU A 38 11.639 15.323 3.869 1.00 0.12 H new ATOM 0 HB2 GLU A 38 13.509 14.849 6.019 1.00 0.19 H new ATOM 0 HB3 GLU A 38 13.063 13.307 5.315 1.00 0.19 H new ATOM 0 HG2 GLU A 38 14.025 15.755 3.752 1.00 0.29 H new ATOM 0 HG3 GLU A 38 14.986 14.331 4.099 1.00 0.29 H new ATOM 589 N ARG A 39 10.334 13.096 3.986 1.00 0.11 N ATOM 590 CA ARG A 39 9.338 12.003 4.141 1.00 0.10 C ATOM 591 C ARG A 39 9.525 10.897 3.091 1.00 0.10 C ATOM 592 O ARG A 39 10.263 11.063 2.140 1.00 0.10 O ATOM 593 CB ARG A 39 7.958 12.649 3.940 1.00 0.07 C ATOM 594 CG ARG A 39 8.080 13.809 2.932 1.00 0.05 C ATOM 595 CD ARG A 39 6.687 14.340 2.588 1.00 0.14 C ATOM 596 NE ARG A 39 6.335 15.440 3.540 1.00 0.15 N ATOM 597 CZ ARG A 39 6.455 16.703 3.190 1.00 0.71 C ATOM 598 NH1 ARG A 39 6.831 17.021 1.978 1.00 2.68 N ATOM 599 NH2 ARG A 39 6.195 17.615 4.083 1.00 1.25 N ATOM 0 H ARG A 39 10.703 13.237 3.046 1.00 0.11 H new ATOM 0 HA ARG A 39 9.451 11.538 5.120 1.00 0.10 H new ATOM 0 HB2 ARG A 39 7.247 11.908 3.575 1.00 0.07 H new ATOM 0 HB3 ARG A 39 7.574 13.018 4.891 1.00 0.07 H new ATOM 0 HG2 ARG A 39 8.691 14.608 3.354 1.00 0.05 H new ATOM 0 HG3 ARG A 39 8.583 13.467 2.028 1.00 0.05 H new ATOM 0 HD2 ARG A 39 6.668 14.709 1.563 1.00 0.14 H new ATOM 0 HD3 ARG A 39 5.952 13.538 2.652 1.00 0.14 H new ATOM 0 HE ARG A 39 5.997 15.207 4.474 1.00 0.15 H new ATOM 0 HH11 ARG A 39 7.033 16.288 1.298 1.00 2.68 H new ATOM 0 HH12 ARG A 39 6.922 18.002 1.713 1.00 2.68 H new ATOM 0 HH21 ARG A 39 5.908 17.341 5.023 1.00 1.25 H new ATOM 0 HH22 ARG A 39 6.279 18.603 3.843 1.00 1.25 H new ATOM 613 N GLY A 40 8.844 9.788 3.284 1.00 0.14 N ATOM 614 CA GLY A 40 8.974 8.659 2.298 1.00 0.14 C ATOM 615 C GLY A 40 8.774 7.290 2.976 1.00 0.06 C ATOM 616 O GLY A 40 8.371 7.219 4.119 1.00 0.02 O ATOM 0 H GLY A 40 8.214 9.616 4.067 1.00 0.14 H new ATOM 0 HA2 GLY A 40 8.239 8.783 1.503 1.00 0.14 H new ATOM 0 HA3 GLY A 40 9.958 8.694 1.831 1.00 0.14 H new ATOM 620 N CYS A 41 9.035 6.226 2.236 1.00 0.05 N ATOM 621 CA CYS A 41 8.867 4.852 2.823 1.00 0.06 C ATOM 622 C CYS A 41 10.214 4.233 3.206 1.00 0.17 C ATOM 623 O CYS A 41 11.198 4.409 2.516 1.00 0.23 O ATOM 624 CB CYS A 41 8.224 3.917 1.776 1.00 0.05 C ATOM 625 SG CYS A 41 7.603 2.312 2.360 1.00 0.17 S ATOM 0 H CYS A 41 9.352 6.251 1.267 1.00 0.05 H new ATOM 0 HA CYS A 41 8.243 4.956 3.711 1.00 0.06 H new ATOM 0 HB2 CYS A 41 7.395 4.451 1.312 1.00 0.05 H new ATOM 0 HB3 CYS A 41 8.960 3.729 0.994 1.00 0.05 H new ATOM 630 N GLY A 42 10.229 3.515 4.303 1.00 0.24 N ATOM 631 CA GLY A 42 11.503 2.869 4.747 1.00 0.35 C ATOM 632 C GLY A 42 12.263 3.707 5.781 1.00 0.23 C ATOM 633 O GLY A 42 13.318 4.225 5.483 1.00 0.21 O ATOM 0 H GLY A 42 9.422 3.350 4.905 1.00 0.24 H new ATOM 0 HA2 GLY A 42 11.280 1.890 5.172 1.00 0.35 H new ATOM 0 HA3 GLY A 42 12.142 2.702 3.880 1.00 0.35 H new ATOM 637 N CYS A 43 11.720 3.790 6.976 1.00 0.21 N ATOM 638 CA CYS A 43 12.377 4.582 8.066 1.00 0.13 C ATOM 639 C CYS A 43 13.914 4.557 7.931 1.00 0.03 C ATOM 640 O CYS A 43 14.558 3.620 8.365 1.00 0.05 O ATOM 641 CB CYS A 43 11.985 3.934 9.407 1.00 0.27 C ATOM 642 SG CYS A 43 10.984 4.925 10.548 1.00 1.83 S ATOM 0 H CYS A 43 10.845 3.340 7.243 1.00 0.21 H new ATOM 0 HA CYS A 43 12.051 5.620 8.006 1.00 0.13 H new ATOM 0 HB2 CYS A 43 11.440 3.015 9.191 1.00 0.27 H new ATOM 0 HB3 CYS A 43 12.901 3.647 9.924 1.00 0.27 H new ATOM 647 N PRO A 44 14.489 5.575 7.307 1.00 0.09 N ATOM 648 CA PRO A 44 15.946 5.632 7.134 1.00 0.21 C ATOM 649 C PRO A 44 16.628 6.054 8.429 1.00 0.24 C ATOM 650 O PRO A 44 15.978 6.480 9.364 1.00 0.42 O ATOM 651 CB PRO A 44 16.167 6.728 6.077 1.00 0.35 C ATOM 652 CG PRO A 44 14.824 7.477 5.899 1.00 0.18 C ATOM 653 CD PRO A 44 13.767 6.732 6.725 1.00 0.08 C ATOM 0 HA PRO A 44 16.355 4.663 6.848 1.00 0.21 H new ATOM 0 HB2 PRO A 44 16.951 7.416 6.395 1.00 0.35 H new ATOM 0 HB3 PRO A 44 16.491 6.291 5.133 1.00 0.35 H new ATOM 0 HG2 PRO A 44 14.914 8.510 6.234 1.00 0.18 H new ATOM 0 HG3 PRO A 44 14.538 7.507 4.848 1.00 0.18 H new ATOM 0 HD2 PRO A 44 13.351 7.371 7.504 1.00 0.08 H new ATOM 0 HD3 PRO A 44 12.935 6.406 6.101 1.00 0.08 H new ATOM 661 N THR A 45 17.924 5.930 8.465 1.00 0.40 N ATOM 662 CA THR A 45 18.647 6.325 9.696 1.00 0.41 C ATOM 663 C THR A 45 18.662 7.845 9.832 1.00 0.43 C ATOM 664 O THR A 45 18.469 8.560 8.868 1.00 0.45 O ATOM 665 CB THR A 45 20.078 5.794 9.619 1.00 0.43 C ATOM 666 OG1 THR A 45 20.780 6.428 10.671 1.00 2.36 O ATOM 667 CG2 THR A 45 20.767 6.281 8.351 1.00 3.09 C ATOM 0 H THR A 45 18.505 5.577 7.705 1.00 0.40 H new ATOM 0 HA THR A 45 18.144 5.905 10.567 1.00 0.41 H new ATOM 0 HB THR A 45 20.066 4.705 9.657 1.00 0.43 H new ATOM 0 HG1 THR A 45 21.711 6.123 10.673 1.00 2.36 H new ATOM 0 HG21 THR A 45 21.784 5.891 8.317 1.00 3.09 H new ATOM 0 HG22 THR A 45 20.215 5.930 7.479 1.00 3.09 H new ATOM 0 HG23 THR A 45 20.796 7.371 8.348 1.00 3.09 H new ATOM 675 N VAL A 46 18.913 8.303 11.018 1.00 0.49 N ATOM 676 CA VAL A 46 18.948 9.770 11.258 1.00 0.50 C ATOM 677 C VAL A 46 20.018 10.117 12.279 1.00 0.55 C ATOM 678 O VAL A 46 20.865 9.304 12.587 1.00 0.81 O ATOM 679 CB VAL A 46 17.588 10.189 11.821 1.00 0.47 C ATOM 680 CG1 VAL A 46 16.484 9.625 10.924 1.00 0.46 C ATOM 681 CG2 VAL A 46 17.430 9.626 13.236 1.00 0.47 C ATOM 0 H VAL A 46 19.097 7.725 11.838 1.00 0.49 H new ATOM 0 HA VAL A 46 19.169 10.285 10.323 1.00 0.50 H new ATOM 0 HB VAL A 46 17.519 11.276 11.853 1.00 0.47 H new ATOM 0 HG11 VAL A 46 15.511 9.918 11.317 1.00 0.46 H new ATOM 0 HG12 VAL A 46 16.600 10.017 9.914 1.00 0.46 H new ATOM 0 HG13 VAL A 46 16.554 8.537 10.902 1.00 0.46 H new ATOM 0 HG21 VAL A 46 16.462 9.923 13.640 1.00 0.47 H new ATOM 0 HG22 VAL A 46 17.492 8.538 13.204 1.00 0.47 H new ATOM 0 HG23 VAL A 46 18.224 10.016 13.873 1.00 0.47 H new ATOM 691 N LYS A 47 19.953 11.323 12.779 1.00 0.37 N ATOM 692 CA LYS A 47 20.953 11.761 13.790 1.00 0.39 C ATOM 693 C LYS A 47 20.238 12.106 15.106 1.00 0.40 C ATOM 694 O LYS A 47 19.097 12.524 15.089 1.00 0.38 O ATOM 695 CB LYS A 47 21.645 13.028 13.261 1.00 0.36 C ATOM 696 CG LYS A 47 23.018 12.656 12.682 1.00 0.30 C ATOM 697 CD LYS A 47 23.572 13.834 11.866 1.00 0.15 C ATOM 698 CE LYS A 47 22.843 13.939 10.516 1.00 2.44 C ATOM 699 NZ LYS A 47 23.795 13.719 9.388 1.00 2.15 N ATOM 0 H LYS A 47 19.251 12.020 12.530 1.00 0.37 H new ATOM 0 HA LYS A 47 21.677 10.966 13.966 1.00 0.39 H new ATOM 0 HB2 LYS A 47 21.030 13.498 12.494 1.00 0.36 H new ATOM 0 HB3 LYS A 47 21.762 13.754 14.065 1.00 0.36 H new ATOM 0 HG2 LYS A 47 23.707 12.403 13.488 1.00 0.30 H new ATOM 0 HG3 LYS A 47 22.930 11.773 12.050 1.00 0.30 H new ATOM 0 HD2 LYS A 47 23.451 14.762 12.425 1.00 0.15 H new ATOM 0 HD3 LYS A 47 24.641 13.699 11.700 1.00 0.15 H new ATOM 0 HE2 LYS A 47 22.041 13.202 10.471 1.00 2.44 H new ATOM 0 HE3 LYS A 47 22.380 14.921 10.422 1.00 2.44 H new ATOM 0 HZ1 LYS A 47 23.286 13.793 8.484 1.00 2.15 H new ATOM 0 HZ2 LYS A 47 24.546 14.438 9.422 1.00 2.15 H new ATOM 0 HZ3 LYS A 47 24.218 12.772 9.470 1.00 2.15 H new ATOM 713 N PRO A 48 20.901 11.925 16.233 1.00 0.45 N ATOM 714 CA PRO A 48 20.282 12.234 17.529 1.00 0.49 C ATOM 715 C PRO A 48 19.780 13.676 17.575 1.00 0.43 C ATOM 716 O PRO A 48 20.557 14.608 17.520 1.00 0.39 O ATOM 717 CB PRO A 48 21.405 12.040 18.559 1.00 0.57 C ATOM 718 CG PRO A 48 22.650 11.513 17.804 1.00 0.56 C ATOM 719 CD PRO A 48 22.286 11.412 16.320 1.00 0.49 C ATOM 0 HA PRO A 48 19.418 11.597 17.719 1.00 0.49 H new ATOM 0 HB2 PRO A 48 21.631 12.981 19.060 1.00 0.57 H new ATOM 0 HB3 PRO A 48 21.098 11.334 19.331 1.00 0.57 H new ATOM 0 HG2 PRO A 48 23.496 12.185 17.945 1.00 0.56 H new ATOM 0 HG3 PRO A 48 22.949 10.539 18.192 1.00 0.56 H new ATOM 0 HD2 PRO A 48 22.965 12.002 15.705 1.00 0.49 H new ATOM 0 HD3 PRO A 48 22.349 10.383 15.967 1.00 0.49 H new ATOM 727 N GLY A 49 18.485 13.821 17.676 1.00 0.46 N ATOM 728 CA GLY A 49 17.889 15.189 17.727 1.00 0.42 C ATOM 729 C GLY A 49 16.718 15.289 16.750 1.00 0.32 C ATOM 730 O GLY A 49 15.676 15.830 17.073 1.00 0.41 O ATOM 0 H GLY A 49 17.815 13.053 17.725 1.00 0.46 H new ATOM 0 HA2 GLY A 49 17.548 15.408 18.739 1.00 0.42 H new ATOM 0 HA3 GLY A 49 18.645 15.933 17.477 1.00 0.42 H new ATOM 734 N ILE A 50 16.913 14.761 15.574 1.00 0.24 N ATOM 735 CA ILE A 50 15.834 14.808 14.558 1.00 0.15 C ATOM 736 C ILE A 50 14.672 13.905 14.980 1.00 0.09 C ATOM 737 O ILE A 50 14.884 12.830 15.503 1.00 0.16 O ATOM 738 CB ILE A 50 16.433 14.324 13.233 1.00 0.21 C ATOM 739 CG1 ILE A 50 17.705 15.122 12.941 1.00 0.30 C ATOM 740 CG2 ILE A 50 15.432 14.583 12.105 1.00 0.15 C ATOM 741 CD1 ILE A 50 18.222 14.789 11.538 1.00 0.35 C ATOM 0 H ILE A 50 17.773 14.300 15.276 1.00 0.24 H new ATOM 0 HA ILE A 50 15.445 15.821 14.454 1.00 0.15 H new ATOM 0 HB ILE A 50 16.659 13.260 13.300 1.00 0.21 H new ATOM 0 HG12 ILE A 50 17.500 16.190 13.018 1.00 0.30 H new ATOM 0 HG13 ILE A 50 18.468 14.890 13.683 1.00 0.30 H new ATOM 0 HG21 ILE A 50 15.853 14.241 11.160 1.00 0.15 H new ATOM 0 HG22 ILE A 50 14.507 14.042 12.308 1.00 0.15 H new ATOM 0 HG23 ILE A 50 15.222 15.651 12.043 1.00 0.15 H new ATOM 0 HD11 ILE A 50 19.128 15.362 11.339 1.00 0.35 H new ATOM 0 HD12 ILE A 50 18.445 13.724 11.476 1.00 0.35 H new ATOM 0 HD13 ILE A 50 17.462 15.044 10.800 1.00 0.35 H new ATOM 753 N LYS A 51 13.466 14.358 14.748 1.00 0.21 N ATOM 754 CA LYS A 51 12.286 13.534 15.136 1.00 0.34 C ATOM 755 C LYS A 51 11.762 12.697 13.969 1.00 0.43 C ATOM 756 O LYS A 51 11.255 13.227 12.999 1.00 0.88 O ATOM 757 CB LYS A 51 11.180 14.487 15.607 1.00 0.48 C ATOM 758 CG LYS A 51 11.652 15.191 16.887 1.00 0.68 C ATOM 759 CD LYS A 51 11.364 16.696 16.805 1.00 1.56 C ATOM 760 CE LYS A 51 12.055 17.395 17.979 1.00 2.55 C ATOM 761 NZ LYS A 51 13.536 17.348 17.813 1.00 2.72 N ATOM 0 H LYS A 51 13.250 15.254 14.311 1.00 0.21 H new ATOM 0 HA LYS A 51 12.586 12.844 15.925 1.00 0.34 H new ATOM 0 HB2 LYS A 51 10.957 15.220 14.832 1.00 0.48 H new ATOM 0 HB3 LYS A 51 10.260 13.934 15.797 1.00 0.48 H new ATOM 0 HG2 LYS A 51 11.146 14.764 17.753 1.00 0.68 H new ATOM 0 HG3 LYS A 51 12.720 15.026 17.028 1.00 0.68 H new ATOM 0 HD2 LYS A 51 11.727 17.099 15.859 1.00 1.56 H new ATOM 0 HD3 LYS A 51 10.290 16.877 16.837 1.00 1.56 H new ATOM 0 HE2 LYS A 51 11.722 18.431 18.040 1.00 2.55 H new ATOM 0 HE3 LYS A 51 11.772 16.913 18.915 1.00 2.55 H new ATOM 0 HZ1 LYS A 51 13.983 17.979 18.508 1.00 2.72 H new ATOM 0 HZ2 LYS A 51 13.871 16.375 17.962 1.00 2.72 H new ATOM 0 HZ3 LYS A 51 13.788 17.657 16.852 1.00 2.72 H new ATOM 775 N LEU A 52 11.888 11.398 14.101 1.00 0.35 N ATOM 776 CA LEU A 52 11.411 10.477 13.026 1.00 0.31 C ATOM 777 C LEU A 52 10.317 9.555 13.564 1.00 0.36 C ATOM 778 O LEU A 52 10.564 8.746 14.435 1.00 0.57 O ATOM 779 CB LEU A 52 12.612 9.621 12.570 1.00 0.43 C ATOM 780 CG LEU A 52 12.173 8.543 11.554 1.00 0.29 C ATOM 781 CD1 LEU A 52 11.676 9.200 10.261 1.00 0.18 C ATOM 782 CD2 LEU A 52 13.377 7.658 11.226 1.00 0.39 C ATOM 0 H LEU A 52 12.302 10.936 14.911 1.00 0.35 H new ATOM 0 HA LEU A 52 11.003 11.055 12.197 1.00 0.31 H new ATOM 0 HB2 LEU A 52 13.370 10.262 12.120 1.00 0.43 H new ATOM 0 HB3 LEU A 52 13.072 9.144 13.435 1.00 0.43 H new ATOM 0 HG LEU A 52 11.366 7.951 11.986 1.00 0.29 H new ATOM 0 HD11 LEU A 52 11.370 8.428 9.555 1.00 0.18 H new ATOM 0 HD12 LEU A 52 10.826 9.845 10.484 1.00 0.18 H new ATOM 0 HD13 LEU A 52 12.478 9.795 9.824 1.00 0.18 H new ATOM 0 HD21 LEU A 52 13.081 6.892 10.509 1.00 0.39 H new ATOM 0 HD22 LEU A 52 14.171 8.269 10.797 1.00 0.39 H new ATOM 0 HD23 LEU A 52 13.738 7.182 12.138 1.00 0.39 H new ATOM 794 N SER A 53 9.132 9.699 13.027 1.00 0.28 N ATOM 795 CA SER A 53 7.995 8.845 13.481 1.00 0.43 C ATOM 796 C SER A 53 7.464 8.033 12.306 1.00 0.21 C ATOM 797 O SER A 53 7.052 8.593 11.309 1.00 0.36 O ATOM 798 CB SER A 53 6.875 9.755 13.996 1.00 0.76 C ATOM 799 OG SER A 53 5.697 9.208 13.423 1.00 2.44 O ATOM 0 H SER A 53 8.904 10.371 12.294 1.00 0.28 H new ATOM 0 HA SER A 53 8.333 8.171 14.268 1.00 0.43 H new ATOM 0 HB2 SER A 53 6.828 9.752 15.085 1.00 0.76 H new ATOM 0 HB3 SER A 53 7.027 10.789 13.686 1.00 0.76 H new ATOM 0 HG SER A 53 4.921 9.735 13.705 1.00 2.44 H new ATOM 805 N CYS A 54 7.480 6.732 12.445 1.00 0.05 N ATOM 806 CA CYS A 54 6.979 5.867 11.339 1.00 0.30 C ATOM 807 C CYS A 54 5.642 5.222 11.689 1.00 0.25 C ATOM 808 O CYS A 54 5.350 4.965 12.839 1.00 0.26 O ATOM 809 CB CYS A 54 8.008 4.754 11.097 1.00 0.56 C ATOM 810 SG CYS A 54 9.149 4.960 9.703 1.00 1.46 S ATOM 0 H CYS A 54 7.816 6.236 13.270 1.00 0.05 H new ATOM 0 HA CYS A 54 6.838 6.485 10.453 1.00 0.30 H new ATOM 0 HB2 CYS A 54 8.602 4.641 12.004 1.00 0.56 H new ATOM 0 HB3 CYS A 54 7.466 3.820 10.953 1.00 0.56 H new ATOM 815 N CYS A 55 4.854 4.973 10.674 1.00 0.21 N ATOM 816 CA CYS A 55 3.527 4.343 10.904 1.00 0.17 C ATOM 817 C CYS A 55 3.240 3.303 9.825 1.00 0.13 C ATOM 818 O CYS A 55 3.457 3.543 8.654 1.00 0.08 O ATOM 819 CB CYS A 55 2.443 5.428 10.839 1.00 0.19 C ATOM 820 SG CYS A 55 2.980 7.143 10.635 1.00 0.23 S ATOM 0 H CYS A 55 5.075 5.180 9.700 1.00 0.21 H new ATOM 0 HA CYS A 55 3.529 3.858 11.880 1.00 0.17 H new ATOM 0 HB2 CYS A 55 1.775 5.185 10.013 1.00 0.19 H new ATOM 0 HB3 CYS A 55 1.853 5.368 11.754 1.00 0.19 H new ATOM 825 N GLU A 56 2.758 2.166 10.239 1.00 0.17 N ATOM 826 CA GLU A 56 2.452 1.105 9.245 1.00 0.14 C ATOM 827 C GLU A 56 1.131 1.398 8.550 1.00 0.15 C ATOM 828 O GLU A 56 0.458 0.503 8.079 1.00 0.29 O ATOM 829 CB GLU A 56 2.351 -0.228 9.986 1.00 0.21 C ATOM 830 CG GLU A 56 3.619 -0.407 10.819 1.00 0.20 C ATOM 831 CD GLU A 56 3.847 -1.893 11.097 1.00 0.26 C ATOM 832 OE1 GLU A 56 4.275 -2.559 10.168 1.00 1.57 O ATOM 833 OE2 GLU A 56 3.583 -2.280 12.225 1.00 0.98 O ATOM 0 H GLU A 56 2.565 1.928 11.212 1.00 0.17 H new ATOM 0 HA GLU A 56 3.239 1.068 8.492 1.00 0.14 H new ATOM 0 HB2 GLU A 56 1.470 -0.241 10.627 1.00 0.21 H new ATOM 0 HB3 GLU A 56 2.242 -1.049 9.278 1.00 0.21 H new ATOM 0 HG2 GLU A 56 4.476 0.009 10.289 1.00 0.20 H new ATOM 0 HG3 GLU A 56 3.529 0.139 11.758 1.00 0.20 H new ATOM 840 N SER A 57 0.795 2.659 8.511 1.00 0.17 N ATOM 841 CA SER A 57 -0.474 3.074 7.857 1.00 0.15 C ATOM 842 C SER A 57 -0.175 3.881 6.593 1.00 0.07 C ATOM 843 O SER A 57 0.821 4.573 6.518 1.00 0.26 O ATOM 844 CB SER A 57 -1.253 3.955 8.840 1.00 0.19 C ATOM 845 OG SER A 57 -2.526 4.111 8.231 1.00 0.74 O ATOM 0 H SER A 57 1.348 3.420 8.906 1.00 0.17 H new ATOM 0 HA SER A 57 -1.053 2.192 7.584 1.00 0.15 H new ATOM 0 HB2 SER A 57 -1.335 3.484 9.819 1.00 0.19 H new ATOM 0 HB3 SER A 57 -0.762 4.917 8.989 1.00 0.19 H new ATOM 0 HG SER A 57 -3.096 4.667 8.802 1.00 0.74 H new ATOM 851 N GLU A 58 -1.038 3.773 5.622 1.00 0.34 N ATOM 852 CA GLU A 58 -0.815 4.528 4.361 1.00 0.29 C ATOM 853 C GLU A 58 -0.815 6.034 4.617 1.00 0.27 C ATOM 854 O GLU A 58 -1.346 6.488 5.610 1.00 0.31 O ATOM 855 CB GLU A 58 -1.947 4.178 3.389 1.00 0.28 C ATOM 856 CG GLU A 58 -3.283 4.236 4.136 1.00 0.25 C ATOM 857 CD GLU A 58 -4.419 4.432 3.130 1.00 0.23 C ATOM 858 OE1 GLU A 58 -4.324 5.394 2.388 1.00 1.52 O ATOM 859 OE2 GLU A 58 -5.317 3.606 3.161 1.00 1.71 O ATOM 0 H GLU A 58 -1.881 3.199 5.647 1.00 0.34 H new ATOM 0 HA GLU A 58 0.155 4.256 3.945 1.00 0.29 H new ATOM 0 HB2 GLU A 58 -1.953 4.876 2.552 1.00 0.28 H new ATOM 0 HB3 GLU A 58 -1.791 3.183 2.973 1.00 0.28 H new ATOM 0 HG2 GLU A 58 -3.437 3.316 4.701 1.00 0.25 H new ATOM 0 HG3 GLU A 58 -3.275 5.054 4.856 1.00 0.25 H new ATOM 866 N VAL A 59 -0.210 6.766 3.705 1.00 0.22 N ATOM 867 CA VAL A 59 -0.137 8.254 3.834 1.00 0.21 C ATOM 868 C VAL A 59 -0.131 8.702 5.298 1.00 0.25 C ATOM 869 O VAL A 59 -1.159 9.036 5.853 1.00 0.37 O ATOM 870 CB VAL A 59 -1.350 8.880 3.115 1.00 0.22 C ATOM 871 CG1 VAL A 59 -1.106 8.894 1.596 1.00 0.14 C ATOM 872 CG2 VAL A 59 -2.606 8.061 3.405 1.00 0.28 C ATOM 0 H VAL A 59 0.239 6.388 2.871 1.00 0.22 H new ATOM 0 HA VAL A 59 0.796 8.587 3.380 1.00 0.21 H new ATOM 0 HB VAL A 59 -1.484 9.899 3.477 1.00 0.22 H new ATOM 0 HG11 VAL A 59 -1.966 9.337 1.093 1.00 0.14 H new ATOM 0 HG12 VAL A 59 -0.215 9.482 1.376 1.00 0.14 H new ATOM 0 HG13 VAL A 59 -0.964 7.873 1.241 1.00 0.14 H new ATOM 0 HG21 VAL A 59 -3.458 8.509 2.894 1.00 0.28 H new ATOM 0 HG22 VAL A 59 -2.465 7.040 3.049 1.00 0.28 H new ATOM 0 HG23 VAL A 59 -2.792 8.048 4.479 1.00 0.28 H new ATOM 882 N CYS A 60 1.038 8.694 5.893 1.00 0.15 N ATOM 883 CA CYS A 60 1.149 9.114 7.321 1.00 0.18 C ATOM 884 C CYS A 60 2.358 10.025 7.526 1.00 0.18 C ATOM 885 O CYS A 60 2.881 10.129 8.617 1.00 0.14 O ATOM 886 CB CYS A 60 1.336 7.861 8.188 1.00 0.20 C ATOM 887 SG CYS A 60 3.035 7.408 8.632 1.00 0.26 S ATOM 0 H CYS A 60 1.915 8.416 5.452 1.00 0.15 H new ATOM 0 HA CYS A 60 0.244 9.655 7.599 1.00 0.18 H new ATOM 0 HB2 CYS A 60 0.771 8.001 9.110 1.00 0.20 H new ATOM 0 HB3 CYS A 60 0.887 7.017 7.664 1.00 0.20 H new ATOM 892 N ASN A 61 2.779 10.667 6.470 1.00 0.26 N ATOM 893 CA ASN A 61 3.950 11.576 6.578 1.00 0.26 C ATOM 894 C ASN A 61 3.764 12.800 5.705 1.00 0.27 C ATOM 895 O ASN A 61 4.140 12.816 4.559 1.00 0.29 O ATOM 896 CB ASN A 61 5.196 10.841 6.104 1.00 0.28 C ATOM 897 CG ASN A 61 4.902 10.101 4.793 1.00 0.42 C ATOM 898 OD1 ASN A 61 3.795 9.668 4.542 1.00 0.79 O ATOM 899 ND2 ASN A 61 5.868 9.933 3.933 1.00 0.16 N ATOM 0 H ASN A 61 2.363 10.600 5.541 1.00 0.26 H new ATOM 0 HA ASN A 61 4.050 11.886 7.618 1.00 0.26 H new ATOM 0 HB2 ASN A 61 6.012 11.549 5.957 1.00 0.28 H new ATOM 0 HB3 ASN A 61 5.522 10.133 6.866 1.00 0.28 H new ATOM 0 HD21 ASN A 61 5.691 9.441 3.057 1.00 0.16 H new ATOM 0 HD22 ASN A 61 6.800 10.294 4.136 1.00 0.16 H new ATOM 906 N ASN A 62 3.216 13.811 6.281 1.00 0.26 N ATOM 907 CA ASN A 62 2.988 15.054 5.504 1.00 0.27 C ATOM 908 C ASN A 62 4.163 16.016 5.657 1.00 0.29 C ATOM 909 O ASN A 62 3.993 17.150 5.243 1.00 2.47 O ATOM 910 CB ASN A 62 1.716 15.724 6.032 1.00 0.26 C ATOM 911 CG ASN A 62 0.501 14.900 5.597 1.00 0.38 C ATOM 912 OD1 ASN A 62 0.552 13.599 5.696 1.00 0.98 O flip ATOM 913 ND2 ASN A 62 -0.501 15.432 5.161 1.00 0.97 N flip ATOM 914 OXT ASN A 62 5.168 15.564 6.180 1.00 1.88 O ATOM 0 H ASN A 62 2.913 13.839 7.255 1.00 0.26 H new ATOM 0 HA ASN A 62 2.887 14.803 4.448 1.00 0.27 H new ATOM 0 HB2 ASN A 62 1.752 15.796 7.119 1.00 0.26 H new ATOM 0 HB3 ASN A 62 1.639 16.741 5.647 1.00 0.26 H new ATOM 0 HD21 ASN A 62 -0.546 16.448 5.082 1.00 0.97 H new ATOM 0 HD22 ASN A 62 -1.297 14.863 4.874 1.00 0.97 H new TER 921 ASN A 62