USER MOD reduce.3.24.130724 H: found=0, std=0, add=874, rem=0, adj=35 USER MOD reduce.3.24.130724 removed 871 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 110 LYS NZ :NH3+ 153:sc= -0.223 (180deg=-1.75!) USER MOD Set 1.2: A 123 ASN : amide:sc= 0.928 K(o=0.71,f=-2.4) USER MOD Set 2.1: A 38 HIS : +bothHN:sc= 0.431 K(o=-4.7,f=-10!) USER MOD Set 2.2: A 49 HIS : no HD1:sc= -0.17 X(o=-4.7,f=-5!) USER MOD Set 2.3: A 113 CYS SG : rot -139:sc= -1.2! USER MOD Set 2.4: A 118 HIS : no HD1:sc= -0.542 K(o=-4.7,f=-5.3) USER MOD Set 2.5: A 122 MET CE :methyl 169:sc= -3.24 (180deg=-1.81) USER MOD Set 3.1: A 50 ASN : amide:sc= 0.416 K(o=2.7,f=-10!) USER MOD Set 3.2: A 114 THR OG1 : rot 141:sc= 2.27 USER MOD Set 4.1: A 103 LYS NZ :NH3+ -152:sc= 1.06 (180deg=0) USER MOD Set 4.2: A 109 TYR OH : rot 19:sc= 1.69 USER MOD Set 5.1: A 42 GLN : amide:sc= -0.252 X(o=-0.25,f=0.16) USER MOD Set 5.2: A 46 SER OG : rot 160:sc= 0 USER MOD Set 6.1: A 35 THR OG1 : rot 180:sc= 1.03 USER MOD Set 6.2: A 96 SER OG : rot -118:sc= 1.22 USER MOD Set 7.1: A 6 CYS SG : rot -35:sc= -4.91! USER MOD Set 7.2: A 29 CYS SG : rot -105:sc= -6.43! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0581 USER MOD Single : A 13 ASN : amide:sc= -1.17 K(o=-1.2,f=-9.9!) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 16 MET CE :methyl 166:sc= -0.0725 (180deg=-0.393) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 19 ASN : amide:sc= 0.68 K(o=0.68,f=-0.1) USER MOD Single : A 20 THR OG1 : rot -132:sc= 1.28 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 0.938 (180deg=0.937) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.334 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00974) USER MOD Single : A 47 MET CE :methyl 161:sc= -0.059 (180deg=-0.469) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl -162:sc= -0.611 (180deg=-1.53) USER MOD Single : A 64 LYS NZ :NH3+ 167:sc=-0.00236 (180deg=-0.161) USER MOD Single : A 72 THR OG1 : rot -58:sc= 0.653 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 85 HIS : no HE2:sc= 0.603 K(o=0.6,f=-2.4!) USER MOD Single : A 86 THR OG1 : rot -172:sc= 0.934 USER MOD Single : A 87 LYS NZ :NH3+ 172:sc=-0.00155 (180deg=-0.0574) USER MOD Single : A 95 SER OG : rot 60:sc= -1.45 USER MOD Single : A 98 THR OG1 : rot 135:sc= 0.0849 USER MOD Single : A 125 LYS NZ :NH3+ -178:sc= 0.883 (180deg=0.837) USER MOD Single : A 127 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 6 12.696 8.796 4.008 1.00 0.62 N ATOM 59 CA CYS A 6 12.417 7.856 5.085 1.00 0.41 C ATOM 60 C CYS A 6 10.918 7.753 5.323 1.00 0.34 C ATOM 61 O CYS A 6 10.446 6.892 6.067 1.00 0.34 O ATOM 62 CB CYS A 6 13.114 8.297 6.372 1.00 0.49 C ATOM 63 SG CYS A 6 14.921 8.496 6.217 1.00 0.59 S ATOM 0 HA CYS A 6 12.799 6.878 4.793 1.00 0.41 H new ATOM 0 HB2 CYS A 6 12.683 9.243 6.699 1.00 0.49 H new ATOM 0 HB3 CYS A 6 12.906 7.565 7.153 1.00 0.49 H new ATOM 0 HG CYS A 6 15.387 7.601 5.397 1.00 0.59 H new ATOM 68 N ALA A 7 10.171 8.634 4.681 1.00 0.32 N ATOM 69 CA ALA A 7 8.731 8.671 4.831 1.00 0.27 C ATOM 70 C ALA A 7 8.089 9.270 3.593 1.00 0.25 C ATOM 71 O ALA A 7 8.717 10.043 2.868 1.00 0.31 O ATOM 72 CB ALA A 7 8.349 9.471 6.068 1.00 0.31 C ATOM 0 H ALA A 7 10.545 9.339 4.045 1.00 0.32 H new ATOM 0 HA ALA A 7 8.366 7.651 4.952 1.00 0.27 H new ATOM 0 HB1 ALA A 7 7.264 9.490 6.168 1.00 0.31 H new ATOM 0 HB2 ALA A 7 8.787 9.006 6.951 1.00 0.31 H new ATOM 0 HB3 ALA A 7 8.723 10.490 5.972 1.00 0.31 H new ATOM 78 N ALA A 8 6.844 8.898 3.348 1.00 0.22 N ATOM 79 CA ALA A 8 6.098 9.419 2.219 1.00 0.22 C ATOM 80 C ALA A 8 4.623 9.514 2.564 1.00 0.19 C ATOM 81 O ALA A 8 4.084 8.657 3.268 1.00 0.20 O ATOM 82 CB ALA A 8 6.300 8.542 0.992 1.00 0.27 C ATOM 0 H ALA A 8 6.327 8.232 3.922 1.00 0.22 H new ATOM 0 HA ALA A 8 6.469 10.418 1.991 1.00 0.22 H new ATOM 0 HB1 ALA A 8 5.732 8.950 0.156 1.00 0.27 H new ATOM 0 HB2 ALA A 8 7.359 8.516 0.733 1.00 0.27 H new ATOM 0 HB3 ALA A 8 5.954 7.531 1.207 1.00 0.27 H new ATOM 88 N THR A 9 3.976 10.558 2.085 1.00 0.23 N ATOM 89 CA THR A 9 2.559 10.740 2.318 1.00 0.23 C ATOM 90 C THR A 9 1.784 10.529 1.024 1.00 0.23 C ATOM 91 O THR A 9 1.943 11.278 0.061 1.00 0.29 O ATOM 92 CB THR A 9 2.259 12.142 2.874 1.00 0.29 C ATOM 93 OG1 THR A 9 3.107 12.413 4.001 1.00 0.84 O ATOM 94 CG2 THR A 9 0.802 12.254 3.298 1.00 0.70 C ATOM 0 H THR A 9 4.412 11.295 1.530 1.00 0.23 H new ATOM 0 HA THR A 9 2.246 10.003 3.057 1.00 0.23 H new ATOM 0 HB THR A 9 2.452 12.871 2.087 1.00 0.29 H new ATOM 0 HG1 THR A 9 2.912 13.308 4.349 1.00 0.84 H new ATOM 0 HG21 THR A 9 0.612 13.254 3.688 1.00 0.70 H new ATOM 0 HG22 THR A 9 0.158 12.072 2.438 1.00 0.70 H new ATOM 0 HG23 THR A 9 0.591 11.516 4.072 1.00 0.70 H new ATOM 102 N VAL A 10 0.958 9.500 1.007 1.00 0.21 N ATOM 103 CA VAL A 10 0.168 9.179 -0.161 1.00 0.22 C ATOM 104 C VAL A 10 -1.292 9.510 0.095 1.00 0.22 C ATOM 105 O VAL A 10 -1.895 9.031 1.055 1.00 0.26 O ATOM 106 CB VAL A 10 0.297 7.691 -0.550 1.00 0.29 C ATOM 107 CG1 VAL A 10 -0.534 7.383 -1.786 1.00 0.62 C ATOM 108 CG2 VAL A 10 1.755 7.321 -0.783 1.00 0.87 C ATOM 0 H VAL A 10 0.818 8.869 1.796 1.00 0.21 H new ATOM 0 HA VAL A 10 0.547 9.778 -0.989 1.00 0.22 H new ATOM 0 HB VAL A 10 -0.083 7.090 0.277 1.00 0.29 H new ATOM 0 HG11 VAL A 10 -0.428 6.329 -2.042 1.00 0.62 H new ATOM 0 HG12 VAL A 10 -1.582 7.604 -1.584 1.00 0.62 H new ATOM 0 HG13 VAL A 10 -0.188 7.995 -2.619 1.00 0.62 H new ATOM 0 HG21 VAL A 10 1.824 6.268 -1.056 1.00 0.87 H new ATOM 0 HG22 VAL A 10 2.161 7.932 -1.589 1.00 0.87 H new ATOM 0 HG23 VAL A 10 2.325 7.497 0.129 1.00 0.87 H new ATOM 118 N GLU A 11 -1.847 10.350 -0.753 1.00 0.23 N ATOM 119 CA GLU A 11 -3.239 10.739 -0.635 1.00 0.25 C ATOM 120 C GLU A 11 -4.102 9.840 -1.507 1.00 0.23 C ATOM 121 O GLU A 11 -3.683 9.427 -2.588 1.00 0.29 O ATOM 122 CB GLU A 11 -3.417 12.200 -1.051 1.00 0.29 C ATOM 123 CG GLU A 11 -2.447 13.152 -0.367 1.00 1.09 C ATOM 124 CD GLU A 11 -2.543 14.560 -0.906 1.00 1.31 C ATOM 125 OE1 GLU A 11 -2.234 14.767 -2.093 1.00 1.98 O ATOM 126 OE2 GLU A 11 -2.925 15.473 -0.141 1.00 1.14 O1- ATOM 0 H GLU A 11 -1.354 10.779 -1.536 1.00 0.23 H new ATOM 0 HA GLU A 11 -3.549 10.631 0.405 1.00 0.25 H new ATOM 0 HB2 GLU A 11 -3.290 12.279 -2.131 1.00 0.29 H new ATOM 0 HB3 GLU A 11 -4.437 12.511 -0.826 1.00 0.29 H new ATOM 0 HG2 GLU A 11 -2.647 13.162 0.704 1.00 1.09 H new ATOM 0 HG3 GLU A 11 -1.429 12.785 -0.498 1.00 1.09 H new ATOM 133 N SER A 12 -5.284 9.514 -1.024 1.00 0.22 N ATOM 134 CA SER A 12 -6.239 8.746 -1.799 1.00 0.21 C ATOM 135 C SER A 12 -7.606 9.419 -1.725 1.00 0.20 C ATOM 136 O SER A 12 -8.031 9.860 -0.659 1.00 0.23 O ATOM 137 CB SER A 12 -6.301 7.304 -1.280 1.00 0.29 C ATOM 138 OG SER A 12 -6.521 7.270 0.123 1.00 0.97 O ATOM 0 H SER A 12 -5.608 9.771 -0.092 1.00 0.22 H new ATOM 0 HA SER A 12 -5.924 8.711 -2.842 1.00 0.21 H new ATOM 0 HB2 SER A 12 -7.101 6.766 -1.789 1.00 0.29 H new ATOM 0 HB3 SER A 12 -5.370 6.789 -1.517 1.00 0.29 H new ATOM 0 HG SER A 12 -6.558 6.339 0.426 1.00 0.97 H new ATOM 144 N ASN A 13 -8.294 9.506 -2.845 1.00 0.19 N ATOM 145 CA ASN A 13 -9.553 10.236 -2.895 1.00 0.24 C ATOM 146 C ASN A 13 -10.669 9.355 -3.442 1.00 0.24 C ATOM 147 O ASN A 13 -10.458 8.171 -3.715 1.00 0.19 O ATOM 148 CB ASN A 13 -9.399 11.512 -3.740 1.00 0.32 C ATOM 149 CG ASN A 13 -8.881 11.249 -5.147 1.00 0.34 C ATOM 150 OD1 ASN A 13 -9.076 10.171 -5.711 1.00 0.89 O ATOM 151 ND2 ASN A 13 -8.236 12.245 -5.731 1.00 1.14 N ATOM 0 H ASN A 13 -8.009 9.085 -3.729 1.00 0.19 H new ATOM 0 HA ASN A 13 -9.823 10.526 -1.880 1.00 0.24 H new ATOM 0 HB2 ASN A 13 -10.364 12.014 -3.805 1.00 0.32 H new ATOM 0 HB3 ASN A 13 -8.718 12.195 -3.232 1.00 0.32 H new ATOM 0 HD21 ASN A 13 -7.881 12.135 -6.681 1.00 1.14 H new ATOM 0 HD22 ASN A 13 -8.094 13.123 -5.232 1.00 1.14 H new ATOM 158 N ASP A 14 -11.854 9.931 -3.602 1.00 0.43 N ATOM 159 CA ASP A 14 -13.007 9.179 -4.085 1.00 0.51 C ATOM 160 C ASP A 14 -12.996 9.111 -5.607 1.00 0.43 C ATOM 161 O ASP A 14 -13.900 8.549 -6.223 1.00 0.48 O ATOM 162 CB ASP A 14 -14.323 9.812 -3.613 1.00 0.81 C ATOM 163 CG ASP A 14 -14.428 9.950 -2.103 1.00 1.53 C ATOM 164 OD1 ASP A 14 -13.998 9.031 -1.379 1.00 2.26 O1- ATOM 165 OD2 ASP A 14 -14.942 10.995 -1.637 1.00 1.86 O ATOM 0 H ASP A 14 -12.042 10.914 -3.405 1.00 0.43 H new ATOM 0 HA ASP A 14 -12.939 8.172 -3.674 1.00 0.51 H new ATOM 0 HB2 ASP A 14 -14.425 10.798 -4.067 1.00 0.81 H new ATOM 0 HB3 ASP A 14 -15.156 9.208 -3.972 1.00 0.81 H new ATOM 170 N ASN A 15 -11.960 9.680 -6.211 1.00 0.45 N ATOM 171 CA ASN A 15 -11.823 9.688 -7.663 1.00 0.48 C ATOM 172 C ASN A 15 -11.096 8.439 -8.132 1.00 0.41 C ATOM 173 O ASN A 15 -10.782 8.298 -9.314 1.00 0.47 O ATOM 174 CB ASN A 15 -11.069 10.933 -8.141 1.00 0.60 C ATOM 175 CG ASN A 15 -11.844 12.217 -7.912 1.00 0.93 C ATOM 176 OD1 ASN A 15 -13.073 12.233 -7.968 1.00 1.59 O ATOM 177 ND2 ASN A 15 -11.132 13.301 -7.654 1.00 1.58 N ATOM 0 H ASN A 15 -11.199 10.144 -5.715 1.00 0.45 H new ATOM 0 HA ASN A 15 -12.825 9.705 -8.091 1.00 0.48 H new ATOM 0 HB2 ASN A 15 -10.113 10.994 -7.621 1.00 0.60 H new ATOM 0 HB3 ASN A 15 -10.848 10.832 -9.204 1.00 0.60 H new ATOM 0 HD21 ASN A 15 -11.601 14.193 -7.493 1.00 1.58 H new ATOM 0 HD22 ASN A 15 -10.114 13.246 -7.616 1.00 1.58 H new ATOM 184 N MET A 16 -10.822 7.546 -7.178 1.00 0.36 N ATOM 185 CA MET A 16 -10.220 6.245 -7.460 1.00 0.39 C ATOM 186 C MET A 16 -8.787 6.393 -7.964 1.00 0.38 C ATOM 187 O MET A 16 -8.433 5.881 -9.028 1.00 0.54 O ATOM 188 CB MET A 16 -11.072 5.475 -8.481 1.00 0.50 C ATOM 189 CG MET A 16 -12.482 5.172 -7.996 1.00 0.58 C ATOM 190 SD MET A 16 -13.547 4.529 -9.303 1.00 1.03 S ATOM 191 CE MET A 16 -12.631 3.073 -9.804 1.00 1.92 C ATOM 0 H MET A 16 -11.012 7.707 -6.189 1.00 0.36 H new ATOM 0 HA MET A 16 -10.188 5.680 -6.529 1.00 0.39 H new ATOM 0 HB2 MET A 16 -11.131 6.054 -9.402 1.00 0.50 H new ATOM 0 HB3 MET A 16 -10.572 4.538 -8.725 1.00 0.50 H new ATOM 0 HG2 MET A 16 -12.434 4.447 -7.183 1.00 0.58 H new ATOM 0 HG3 MET A 16 -12.924 6.081 -7.587 1.00 0.58 H new ATOM 0 HE1 MET A 16 -13.267 2.437 -10.420 1.00 1.92 H new ATOM 0 HE2 MET A 16 -11.755 3.374 -10.378 1.00 1.92 H new ATOM 0 HE3 MET A 16 -12.313 2.521 -8.920 1.00 1.92 H new ATOM 201 N GLN A 17 -7.961 7.086 -7.189 1.00 0.28 N ATOM 202 CA GLN A 17 -6.572 7.314 -7.568 1.00 0.33 C ATOM 203 C GLN A 17 -5.726 7.630 -6.337 1.00 0.28 C ATOM 204 O GLN A 17 -6.257 7.821 -5.240 1.00 0.40 O ATOM 205 CB GLN A 17 -6.476 8.465 -8.575 1.00 0.44 C ATOM 206 CG GLN A 17 -6.634 9.845 -7.961 1.00 0.77 C ATOM 207 CD GLN A 17 -6.404 10.951 -8.970 1.00 1.21 C ATOM 208 OE1 GLN A 17 -6.682 10.790 -10.160 1.00 1.78 O ATOM 209 NE2 GLN A 17 -5.875 12.073 -8.511 1.00 1.86 N ATOM 0 H GLN A 17 -8.229 7.499 -6.296 1.00 0.28 H new ATOM 0 HA GLN A 17 -6.191 6.404 -8.032 1.00 0.33 H new ATOM 0 HB2 GLN A 17 -5.511 8.412 -9.079 1.00 0.44 H new ATOM 0 HB3 GLN A 17 -7.242 8.330 -9.339 1.00 0.44 H new ATOM 0 HG2 GLN A 17 -7.635 9.941 -7.541 1.00 0.77 H new ATOM 0 HG3 GLN A 17 -5.930 9.956 -7.136 1.00 0.77 H new ATOM 0 HE21 GLN A 17 -5.659 12.166 -7.518 1.00 1.86 H new ATOM 0 HE22 GLN A 17 -5.683 12.845 -9.150 1.00 1.86 H new ATOM 218 N PHE A 18 -4.411 7.681 -6.530 1.00 0.30 N ATOM 219 CA PHE A 18 -3.489 8.016 -5.454 1.00 0.27 C ATOM 220 C PHE A 18 -2.770 9.329 -5.740 1.00 0.33 C ATOM 221 O PHE A 18 -2.894 9.899 -6.824 1.00 0.44 O ATOM 222 CB PHE A 18 -2.438 6.917 -5.252 1.00 0.29 C ATOM 223 CG PHE A 18 -2.964 5.631 -4.681 1.00 0.25 C ATOM 224 CD1 PHE A 18 -3.504 5.594 -3.405 1.00 0.24 C ATOM 225 CD2 PHE A 18 -2.892 4.451 -5.409 1.00 0.27 C ATOM 226 CE1 PHE A 18 -3.966 4.411 -2.868 1.00 0.25 C ATOM 227 CE2 PHE A 18 -3.347 3.264 -4.873 1.00 0.26 C ATOM 228 CZ PHE A 18 -3.885 3.243 -3.601 1.00 0.28 C ATOM 0 H PHE A 18 -3.961 7.494 -7.426 1.00 0.30 H new ATOM 0 HA PHE A 18 -4.086 8.113 -4.547 1.00 0.27 H new ATOM 0 HB2 PHE A 18 -1.967 6.705 -6.212 1.00 0.29 H new ATOM 0 HB3 PHE A 18 -1.659 7.298 -4.592 1.00 0.29 H new ATOM 0 HD1 PHE A 18 -3.564 6.503 -2.824 1.00 0.24 H new ATOM 0 HD2 PHE A 18 -2.475 4.462 -6.405 1.00 0.27 H new ATOM 0 HE1 PHE A 18 -4.391 4.398 -1.875 1.00 0.25 H new ATOM 0 HE2 PHE A 18 -3.283 2.352 -5.448 1.00 0.26 H new ATOM 0 HZ PHE A 18 -4.242 2.315 -3.180 1.00 0.28 H new ATOM 238 N ASN A 19 -2.018 9.797 -4.755 1.00 0.35 N ATOM 239 CA ASN A 19 -1.157 10.967 -4.916 1.00 0.49 C ATOM 240 C ASN A 19 -0.028 10.669 -5.896 1.00 0.36 C ATOM 241 O ASN A 19 0.408 11.539 -6.649 1.00 0.45 O ATOM 242 CB ASN A 19 -0.568 11.374 -3.561 1.00 0.71 C ATOM 243 CG ASN A 19 0.432 12.512 -3.661 1.00 1.33 C ATOM 244 OD1 ASN A 19 1.625 12.287 -3.860 1.00 2.31 O ATOM 245 ND2 ASN A 19 -0.041 13.735 -3.499 1.00 1.42 N ATOM 0 H ASN A 19 -1.985 9.381 -3.824 1.00 0.35 H new ATOM 0 HA ASN A 19 -1.758 11.786 -5.310 1.00 0.49 H new ATOM 0 HB2 ASN A 19 -1.378 11.668 -2.894 1.00 0.71 H new ATOM 0 HB3 ASN A 19 -0.081 10.510 -3.109 1.00 0.71 H new ATOM 0 HD21 ASN A 19 0.590 14.535 -3.537 1.00 1.42 H new ATOM 0 HD22 ASN A 19 -1.038 13.879 -3.336 1.00 1.42 H new ATOM 252 N THR A 20 0.430 9.429 -5.890 1.00 0.36 N ATOM 253 CA THR A 20 1.552 9.028 -6.713 1.00 0.33 C ATOM 254 C THR A 20 1.393 7.576 -7.146 1.00 0.24 C ATOM 255 O THR A 20 0.637 6.818 -6.536 1.00 0.32 O ATOM 256 CB THR A 20 2.885 9.205 -5.948 1.00 0.53 C ATOM 257 OG1 THR A 20 3.990 8.851 -6.786 1.00 1.12 O ATOM 258 CG2 THR A 20 2.908 8.356 -4.683 1.00 0.44 C ATOM 0 H THR A 20 0.037 8.680 -5.320 1.00 0.36 H new ATOM 0 HA THR A 20 1.572 9.666 -7.597 1.00 0.33 H new ATOM 0 HB THR A 20 2.970 10.254 -5.663 1.00 0.53 H new ATOM 0 HG1 THR A 20 4.592 8.251 -6.298 1.00 1.12 H new ATOM 0 HG21 THR A 20 3.856 8.500 -4.165 1.00 0.44 H new ATOM 0 HG22 THR A 20 2.089 8.655 -4.029 1.00 0.44 H new ATOM 0 HG23 THR A 20 2.795 7.305 -4.948 1.00 0.44 H new ATOM 266 N LYS A 21 2.092 7.201 -8.205 1.00 0.23 N ATOM 267 CA LYS A 21 2.066 5.832 -8.691 1.00 0.31 C ATOM 268 C LYS A 21 3.473 5.238 -8.611 1.00 0.23 C ATOM 269 O LYS A 21 3.738 4.132 -9.092 1.00 0.28 O ATOM 270 CB LYS A 21 1.519 5.793 -10.123 1.00 0.50 C ATOM 271 CG LYS A 21 1.126 4.399 -10.596 1.00 0.91 C ATOM 272 CD LYS A 21 0.516 4.426 -11.989 1.00 0.85 C ATOM 273 CE LYS A 21 -0.833 5.130 -12.003 1.00 1.30 C ATOM 274 NZ LYS A 21 -1.423 5.172 -13.366 1.00 2.18 N1+ ATOM 0 H LYS A 21 2.687 7.829 -8.746 1.00 0.23 H new ATOM 0 HA LYS A 21 1.404 5.230 -8.068 1.00 0.31 H new ATOM 0 HB2 LYS A 21 0.649 6.446 -10.187 1.00 0.50 H new ATOM 0 HB3 LYS A 21 2.272 6.197 -10.800 1.00 0.50 H new ATOM 0 HG2 LYS A 21 2.005 3.754 -10.597 1.00 0.91 H new ATOM 0 HG3 LYS A 21 0.413 3.965 -9.895 1.00 0.91 H new ATOM 0 HD2 LYS A 21 1.197 4.932 -12.674 1.00 0.85 H new ATOM 0 HD3 LYS A 21 0.397 3.406 -12.353 1.00 0.85 H new ATOM 0 HE2 LYS A 21 -1.517 4.617 -11.327 1.00 1.30 H new ATOM 0 HE3 LYS A 21 -0.716 6.146 -11.627 1.00 1.30 H new ATOM 0 HZ1 LYS A 21 -2.341 5.660 -13.332 1.00 2.18 H new ATOM 0 HZ2 LYS A 21 -0.783 5.684 -14.006 1.00 2.18 H new ATOM 0 HZ3 LYS A 21 -1.559 4.202 -13.715 1.00 2.18 H new ATOM 288 N ASP A 22 4.371 5.993 -7.984 1.00 0.20 N ATOM 289 CA ASP A 22 5.744 5.552 -7.750 1.00 0.22 C ATOM 290 C ASP A 22 6.183 5.940 -6.346 1.00 0.20 C ATOM 291 O ASP A 22 5.920 7.054 -5.896 1.00 0.24 O ATOM 292 CB ASP A 22 6.714 6.171 -8.766 1.00 0.34 C ATOM 293 CG ASP A 22 6.657 5.513 -10.128 1.00 1.26 C ATOM 294 OD1 ASP A 22 7.346 4.490 -10.327 1.00 1.86 O1- ATOM 295 OD2 ASP A 22 5.944 6.030 -11.015 1.00 2.06 O ATOM 0 H ASP A 22 4.169 6.926 -7.624 1.00 0.20 H new ATOM 0 HA ASP A 22 5.766 4.468 -7.864 1.00 0.22 H new ATOM 0 HB2 ASP A 22 6.488 7.232 -8.873 1.00 0.34 H new ATOM 0 HB3 ASP A 22 7.730 6.099 -8.378 1.00 0.34 H new ATOM 300 N ILE A 23 6.833 5.021 -5.652 1.00 0.19 N ATOM 301 CA ILE A 23 7.378 5.298 -4.331 1.00 0.21 C ATOM 302 C ILE A 23 8.840 4.877 -4.270 1.00 0.27 C ATOM 303 O ILE A 23 9.196 3.764 -4.656 1.00 0.32 O ATOM 304 CB ILE A 23 6.574 4.584 -3.215 1.00 0.21 C ATOM 305 CG1 ILE A 23 5.176 5.205 -3.090 1.00 0.22 C ATOM 306 CG2 ILE A 23 7.310 4.660 -1.882 1.00 0.26 C ATOM 307 CD1 ILE A 23 4.283 4.505 -2.089 1.00 0.23 C ATOM 0 H ILE A 23 6.998 4.070 -5.983 1.00 0.19 H new ATOM 0 HA ILE A 23 7.300 6.372 -4.160 1.00 0.21 H new ATOM 0 HB ILE A 23 6.470 3.533 -3.486 1.00 0.21 H new ATOM 0 HG12 ILE A 23 5.278 6.251 -2.802 1.00 0.22 H new ATOM 0 HG13 ILE A 23 4.693 5.189 -4.067 1.00 0.22 H new ATOM 0 HG21 ILE A 23 6.726 4.152 -1.114 1.00 0.26 H new ATOM 0 HG22 ILE A 23 8.283 4.178 -1.976 1.00 0.26 H new ATOM 0 HG23 ILE A 23 7.448 5.704 -1.601 1.00 0.26 H new ATOM 0 HD11 ILE A 23 3.313 5.001 -2.057 1.00 0.23 H new ATOM 0 HD12 ILE A 23 4.149 3.465 -2.386 1.00 0.23 H new ATOM 0 HD13 ILE A 23 4.743 4.544 -1.102 1.00 0.23 H new ATOM 319 N GLN A 24 9.685 5.778 -3.798 1.00 0.34 N ATOM 320 CA GLN A 24 11.115 5.523 -3.725 1.00 0.41 C ATOM 321 C GLN A 24 11.553 5.311 -2.286 1.00 0.35 C ATOM 322 O GLN A 24 11.495 6.227 -1.467 1.00 0.39 O ATOM 323 CB GLN A 24 11.889 6.682 -4.345 1.00 0.57 C ATOM 324 CG GLN A 24 11.677 6.815 -5.844 1.00 0.67 C ATOM 325 CD GLN A 24 12.244 8.104 -6.403 1.00 0.86 C ATOM 326 OE1 GLN A 24 13.276 8.629 -5.762 1.00 1.32 O flip ATOM 327 NE2 GLN A 24 11.747 8.632 -7.397 1.00 1.46 N flip ATOM 0 H GLN A 24 9.404 6.698 -3.458 1.00 0.34 H new ATOM 0 HA GLN A 24 11.329 4.613 -4.286 1.00 0.41 H new ATOM 0 HB2 GLN A 24 11.589 7.611 -3.859 1.00 0.57 H new ATOM 0 HB3 GLN A 24 12.952 6.547 -4.146 1.00 0.57 H new ATOM 0 HG2 GLN A 24 12.143 5.969 -6.349 1.00 0.67 H new ATOM 0 HG3 GLN A 24 10.610 6.768 -6.061 1.00 0.67 H new ATOM 0 HE21 GLN A 24 10.952 8.195 -7.863 1.00 1.46 H new ATOM 0 HE22 GLN A 24 12.130 9.507 -7.755 1.00 1.46 H new ATOM 336 N VAL A 25 11.993 4.102 -1.984 1.00 0.31 N ATOM 337 CA VAL A 25 12.432 3.767 -0.639 1.00 0.25 C ATOM 338 C VAL A 25 13.948 3.831 -0.548 1.00 0.26 C ATOM 339 O VAL A 25 14.653 3.103 -1.246 1.00 0.30 O ATOM 340 CB VAL A 25 11.950 2.363 -0.216 1.00 0.23 C ATOM 341 CG1 VAL A 25 12.428 2.028 1.188 1.00 0.22 C ATOM 342 CG2 VAL A 25 10.436 2.274 -0.296 1.00 0.23 C ATOM 0 H VAL A 25 12.056 3.334 -2.653 1.00 0.31 H new ATOM 0 HA VAL A 25 11.992 4.498 0.039 1.00 0.25 H new ATOM 0 HB VAL A 25 12.378 1.635 -0.905 1.00 0.23 H new ATOM 0 HG11 VAL A 25 12.076 1.034 1.465 1.00 0.22 H new ATOM 0 HG12 VAL A 25 13.517 2.048 1.216 1.00 0.22 H new ATOM 0 HG13 VAL A 25 12.033 2.761 1.891 1.00 0.22 H new ATOM 0 HG21 VAL A 25 10.114 1.277 0.006 1.00 0.23 H new ATOM 0 HG22 VAL A 25 9.992 3.015 0.368 1.00 0.23 H new ATOM 0 HG23 VAL A 25 10.114 2.465 -1.320 1.00 0.23 H new ATOM 352 N SER A 26 14.444 4.712 0.300 1.00 0.27 N ATOM 353 CA SER A 26 15.875 4.881 0.473 1.00 0.29 C ATOM 354 C SER A 26 16.434 3.805 1.401 1.00 0.26 C ATOM 355 O SER A 26 16.004 3.668 2.546 1.00 0.25 O ATOM 356 CB SER A 26 16.159 6.280 1.015 1.00 0.36 C ATOM 357 OG SER A 26 15.579 7.266 0.171 1.00 1.16 O ATOM 0 H SER A 26 13.874 5.325 0.883 1.00 0.27 H new ATOM 0 HA SER A 26 16.371 4.772 -0.491 1.00 0.29 H new ATOM 0 HB2 SER A 26 15.758 6.374 2.024 1.00 0.36 H new ATOM 0 HB3 SER A 26 17.235 6.439 1.084 1.00 0.36 H new ATOM 0 HG SER A 26 15.768 8.157 0.532 1.00 1.16 H new ATOM 363 N LYS A 27 17.394 3.042 0.886 1.00 0.32 N ATOM 364 CA LYS A 27 17.963 1.905 1.611 1.00 0.36 C ATOM 365 C LYS A 27 18.692 2.331 2.883 1.00 0.42 C ATOM 366 O LYS A 27 18.821 1.547 3.822 1.00 0.54 O ATOM 367 CB LYS A 27 18.925 1.131 0.709 1.00 0.45 C ATOM 368 CG LYS A 27 20.107 1.956 0.225 1.00 0.82 C ATOM 369 CD LYS A 27 21.131 1.102 -0.503 1.00 0.86 C ATOM 370 CE LYS A 27 20.529 0.415 -1.717 1.00 0.98 C ATOM 371 NZ LYS A 27 21.548 -0.347 -2.481 1.00 0.97 N1+ ATOM 0 H LYS A 27 17.798 3.191 -0.038 1.00 0.32 H new ATOM 0 HA LYS A 27 17.129 1.267 1.904 1.00 0.36 H new ATOM 0 HB2 LYS A 27 19.298 0.262 1.251 1.00 0.45 H new ATOM 0 HB3 LYS A 27 18.377 0.756 -0.155 1.00 0.45 H new ATOM 0 HG2 LYS A 27 19.752 2.744 -0.440 1.00 0.82 H new ATOM 0 HG3 LYS A 27 20.581 2.446 1.076 1.00 0.82 H new ATOM 0 HD2 LYS A 27 21.968 1.726 -0.816 1.00 0.86 H new ATOM 0 HD3 LYS A 27 21.530 0.351 0.179 1.00 0.86 H new ATOM 0 HE2 LYS A 27 19.735 -0.260 -1.396 1.00 0.98 H new ATOM 0 HE3 LYS A 27 20.070 1.161 -2.366 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 21.102 -0.787 -3.311 1.00 0.97 H new ATOM 0 HZ2 LYS A 27 22.301 0.298 -2.794 1.00 0.97 H new ATOM 0 HZ3 LYS A 27 21.956 -1.087 -1.874 1.00 0.97 H new ATOM 385 N ALA A 28 19.155 3.575 2.911 1.00 0.44 N ATOM 386 CA ALA A 28 19.921 4.087 4.043 1.00 0.53 C ATOM 387 C ALA A 28 19.012 4.480 5.202 1.00 0.49 C ATOM 388 O ALA A 28 19.461 5.054 6.195 1.00 0.63 O ATOM 389 CB ALA A 28 20.765 5.273 3.609 1.00 0.65 C ATOM 0 H ALA A 28 19.013 4.251 2.160 1.00 0.44 H new ATOM 0 HA ALA A 28 20.577 3.289 4.392 1.00 0.53 H new ATOM 0 HB1 ALA A 28 21.332 5.647 4.461 1.00 0.65 H new ATOM 0 HB2 ALA A 28 21.453 4.962 2.823 1.00 0.65 H new ATOM 0 HB3 ALA A 28 20.116 6.063 3.231 1.00 0.65 H new ATOM 395 N CYS A 29 17.735 4.175 5.070 1.00 0.37 N ATOM 396 CA CYS A 29 16.767 4.487 6.102 1.00 0.40 C ATOM 397 C CYS A 29 16.458 3.250 6.930 1.00 0.40 C ATOM 398 O CYS A 29 16.385 2.140 6.405 1.00 0.40 O ATOM 399 CB CYS A 29 15.493 5.042 5.468 1.00 0.41 C ATOM 400 SG CYS A 29 15.755 6.600 4.561 1.00 0.49 S ATOM 0 H CYS A 29 17.343 3.708 4.252 1.00 0.37 H new ATOM 0 HA CYS A 29 17.187 5.244 6.765 1.00 0.40 H new ATOM 0 HB2 CYS A 29 15.082 4.298 4.786 1.00 0.41 H new ATOM 0 HB3 CYS A 29 14.749 5.205 6.248 1.00 0.41 H new ATOM 0 HG CYS A 29 15.275 7.591 5.252 1.00 0.49 H new ATOM 405 N LYS A 30 16.303 3.450 8.232 1.00 0.49 N ATOM 406 CA LYS A 30 15.970 2.367 9.147 1.00 0.59 C ATOM 407 C LYS A 30 14.588 1.811 8.827 1.00 0.51 C ATOM 408 O LYS A 30 14.407 0.603 8.685 1.00 0.52 O ATOM 409 CB LYS A 30 16.016 2.877 10.587 1.00 0.81 C ATOM 410 CG LYS A 30 17.382 3.405 10.998 1.00 1.42 C ATOM 411 CD LYS A 30 17.290 4.295 12.225 1.00 2.13 C ATOM 412 CE LYS A 30 16.722 3.554 13.422 1.00 2.73 C ATOM 413 NZ LYS A 30 16.546 4.455 14.590 1.00 3.49 N1+ ATOM 0 H LYS A 30 16.404 4.360 8.681 1.00 0.49 H new ATOM 0 HA LYS A 30 16.699 1.565 9.030 1.00 0.59 H new ATOM 0 HB2 LYS A 30 15.277 3.669 10.708 1.00 0.81 H new ATOM 0 HB3 LYS A 30 15.730 2.069 11.260 1.00 0.81 H new ATOM 0 HG2 LYS A 30 18.050 2.568 11.204 1.00 1.42 H new ATOM 0 HG3 LYS A 30 17.820 3.966 10.172 1.00 1.42 H new ATOM 0 HD2 LYS A 30 18.281 4.677 12.471 1.00 2.13 H new ATOM 0 HD3 LYS A 30 16.663 5.158 12.001 1.00 2.13 H new ATOM 0 HE2 LYS A 30 15.762 3.112 13.155 1.00 2.73 H new ATOM 0 HE3 LYS A 30 17.387 2.733 13.692 1.00 2.73 H new ATOM 0 HZ1 LYS A 30 16.156 3.915 15.389 1.00 3.49 H new ATOM 0 HZ2 LYS A 30 17.466 4.857 14.860 1.00 3.49 H new ATOM 0 HZ3 LYS A 30 15.892 5.224 14.340 1.00 3.49 H new ATOM 427 N GLU A 31 13.623 2.710 8.711 1.00 0.51 N ATOM 428 CA GLU A 31 12.263 2.345 8.344 1.00 0.52 C ATOM 429 C GLU A 31 11.703 3.363 7.369 1.00 0.42 C ATOM 430 O GLU A 31 12.075 4.539 7.406 1.00 0.44 O ATOM 431 CB GLU A 31 11.353 2.267 9.576 1.00 0.69 C ATOM 432 CG GLU A 31 11.643 1.091 10.492 1.00 1.15 C ATOM 433 CD GLU A 31 10.697 1.033 11.673 1.00 1.39 C ATOM 434 OE1 GLU A 31 10.984 1.686 12.702 1.00 2.00 O1- ATOM 435 OE2 GLU A 31 9.664 0.334 11.581 1.00 1.71 O ATOM 0 H GLU A 31 13.759 3.709 8.868 1.00 0.51 H new ATOM 0 HA GLU A 31 12.295 1.360 7.878 1.00 0.52 H new ATOM 0 HB2 GLU A 31 11.453 3.190 10.146 1.00 0.69 H new ATOM 0 HB3 GLU A 31 10.316 2.208 9.245 1.00 0.69 H new ATOM 0 HG2 GLU A 31 11.568 0.164 9.924 1.00 1.15 H new ATOM 0 HG3 GLU A 31 12.669 1.160 10.854 1.00 1.15 H new ATOM 442 N PHE A 32 10.831 2.912 6.489 1.00 0.36 N ATOM 443 CA PHE A 32 10.156 3.809 5.573 1.00 0.30 C ATOM 444 C PHE A 32 8.695 3.934 5.975 1.00 0.25 C ATOM 445 O PHE A 32 7.948 2.952 5.945 1.00 0.29 O ATOM 446 CB PHE A 32 10.277 3.303 4.136 1.00 0.32 C ATOM 447 CG PHE A 32 9.956 4.347 3.106 1.00 0.30 C ATOM 448 CD1 PHE A 32 10.892 5.307 2.772 1.00 0.30 C ATOM 449 CD2 PHE A 32 8.725 4.371 2.475 1.00 0.32 C ATOM 450 CE1 PHE A 32 10.608 6.272 1.829 1.00 0.32 C ATOM 451 CE2 PHE A 32 8.435 5.336 1.530 1.00 0.34 C ATOM 452 CZ PHE A 32 9.379 6.288 1.207 1.00 0.34 C ATOM 0 H PHE A 32 10.574 1.930 6.389 1.00 0.36 H new ATOM 0 HA PHE A 32 10.626 4.791 5.622 1.00 0.30 H new ATOM 0 HB2 PHE A 32 11.292 2.940 3.971 1.00 0.32 H new ATOM 0 HB3 PHE A 32 9.609 2.453 4.001 1.00 0.32 H new ATOM 0 HD1 PHE A 32 11.858 5.301 3.255 1.00 0.30 H new ATOM 0 HD2 PHE A 32 7.983 3.627 2.724 1.00 0.32 H new ATOM 0 HE1 PHE A 32 11.350 7.016 1.578 1.00 0.32 H new ATOM 0 HE2 PHE A 32 7.470 5.345 1.045 1.00 0.34 H new ATOM 0 HZ PHE A 32 9.155 7.044 0.469 1.00 0.34 H new ATOM 462 N THR A 33 8.300 5.133 6.366 1.00 0.21 N ATOM 463 CA THR A 33 6.962 5.364 6.879 1.00 0.19 C ATOM 464 C THR A 33 6.040 5.916 5.799 1.00 0.17 C ATOM 465 O THR A 33 6.166 7.067 5.378 1.00 0.26 O ATOM 466 CB THR A 33 6.987 6.342 8.068 1.00 0.24 C ATOM 467 OG1 THR A 33 7.948 5.906 9.043 1.00 0.32 O ATOM 468 CG2 THR A 33 5.613 6.441 8.714 1.00 0.26 C ATOM 0 H THR A 33 8.890 5.965 6.338 1.00 0.21 H new ATOM 0 HA THR A 33 6.579 4.400 7.213 1.00 0.19 H new ATOM 0 HB THR A 33 7.269 7.327 7.695 1.00 0.24 H new ATOM 0 HG1 THR A 33 7.959 6.534 9.795 1.00 0.32 H new ATOM 0 HG21 THR A 33 5.654 7.137 9.552 1.00 0.26 H new ATOM 0 HG22 THR A 33 4.891 6.799 7.980 1.00 0.26 H new ATOM 0 HG23 THR A 33 5.308 5.458 9.074 1.00 0.26 H new ATOM 476 N ILE A 34 5.108 5.092 5.358 1.00 0.16 N ATOM 477 CA ILE A 34 4.141 5.508 4.360 1.00 0.17 C ATOM 478 C ILE A 34 2.826 5.864 5.031 1.00 0.17 C ATOM 479 O ILE A 34 2.228 5.033 5.714 1.00 0.21 O ATOM 480 CB ILE A 34 3.890 4.409 3.305 1.00 0.18 C ATOM 481 CG1 ILE A 34 5.195 4.060 2.584 1.00 0.19 C ATOM 482 CG2 ILE A 34 2.825 4.862 2.310 1.00 0.23 C ATOM 483 CD1 ILE A 34 5.060 2.946 1.564 1.00 0.22 C ATOM 0 H ILE A 34 5.000 4.129 5.676 1.00 0.16 H new ATOM 0 HA ILE A 34 4.553 6.379 3.851 1.00 0.17 H new ATOM 0 HB ILE A 34 3.526 3.514 3.809 1.00 0.18 H new ATOM 0 HG12 ILE A 34 5.571 4.952 2.084 1.00 0.19 H new ATOM 0 HG13 ILE A 34 5.941 3.772 3.325 1.00 0.19 H new ATOM 0 HG21 ILE A 34 2.659 4.077 1.572 1.00 0.23 H new ATOM 0 HG22 ILE A 34 1.894 5.065 2.840 1.00 0.23 H new ATOM 0 HG23 ILE A 34 3.160 5.768 1.806 1.00 0.23 H new ATOM 0 HD11 ILE A 34 6.028 2.760 1.098 1.00 0.22 H new ATOM 0 HD12 ILE A 34 4.715 2.039 2.060 1.00 0.22 H new ATOM 0 HD13 ILE A 34 4.340 3.238 0.800 1.00 0.22 H new ATOM 495 N THR A 35 2.396 7.100 4.856 1.00 0.18 N ATOM 496 CA THR A 35 1.144 7.555 5.426 1.00 0.19 C ATOM 497 C THR A 35 0.095 7.751 4.340 1.00 0.17 C ATOM 498 O THR A 35 0.299 8.518 3.401 1.00 0.20 O ATOM 499 CB THR A 35 1.330 8.872 6.204 1.00 0.23 C ATOM 500 OG1 THR A 35 2.191 8.653 7.331 1.00 0.23 O ATOM 501 CG2 THR A 35 -0.012 9.419 6.676 1.00 0.28 C ATOM 0 H THR A 35 2.899 7.808 4.321 1.00 0.18 H new ATOM 0 HA THR A 35 0.804 6.785 6.118 1.00 0.19 H new ATOM 0 HB THR A 35 1.784 9.605 5.537 1.00 0.23 H new ATOM 0 HG1 THR A 35 2.308 9.493 7.822 1.00 0.23 H new ATOM 0 HG21 THR A 35 0.146 10.349 7.222 1.00 0.28 H new ATOM 0 HG22 THR A 35 -0.651 9.609 5.814 1.00 0.28 H new ATOM 0 HG23 THR A 35 -0.492 8.691 7.330 1.00 0.28 H new ATOM 509 N LEU A 36 -1.016 7.050 4.474 1.00 0.16 N ATOM 510 CA LEU A 36 -2.112 7.169 3.532 1.00 0.14 C ATOM 511 C LEU A 36 -3.200 8.059 4.114 1.00 0.17 C ATOM 512 O LEU A 36 -3.668 7.829 5.231 1.00 0.20 O ATOM 513 CB LEU A 36 -2.691 5.788 3.214 1.00 0.16 C ATOM 514 CG LEU A 36 -3.773 5.764 2.127 1.00 0.14 C ATOM 515 CD1 LEU A 36 -3.170 6.043 0.759 1.00 0.17 C ATOM 516 CD2 LEU A 36 -4.500 4.429 2.127 1.00 0.18 C ATOM 0 H LEU A 36 -1.183 6.388 5.232 1.00 0.16 H new ATOM 0 HA LEU A 36 -1.735 7.615 2.611 1.00 0.14 H new ATOM 0 HB2 LEU A 36 -1.876 5.133 2.906 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -3.109 5.368 4.129 1.00 0.16 H new ATOM 0 HG LEU A 36 -4.495 6.550 2.348 1.00 0.14 H new ATOM 0 HD11 LEU A 36 -3.956 6.021 0.004 1.00 0.17 H new ATOM 0 HD12 LEU A 36 -2.698 7.025 0.763 1.00 0.17 H new ATOM 0 HD13 LEU A 36 -2.424 5.283 0.528 1.00 0.17 H new ATOM 0 HD21 LEU A 36 -5.264 4.431 1.349 1.00 0.18 H new ATOM 0 HD22 LEU A 36 -3.788 3.627 1.934 1.00 0.18 H new ATOM 0 HD23 LEU A 36 -4.971 4.271 3.097 1.00 0.18 H new ATOM 528 N LYS A 37 -3.585 9.077 3.366 1.00 0.21 N ATOM 529 CA LYS A 37 -4.649 9.969 3.792 1.00 0.27 C ATOM 530 C LYS A 37 -5.780 9.951 2.774 1.00 0.20 C ATOM 531 O LYS A 37 -5.628 10.437 1.650 1.00 0.22 O ATOM 532 CB LYS A 37 -4.131 11.401 3.984 1.00 0.42 C ATOM 533 CG LYS A 37 -2.998 11.511 4.993 1.00 1.22 C ATOM 534 CD LYS A 37 -2.684 12.962 5.322 1.00 1.21 C ATOM 535 CE LYS A 37 -1.570 13.077 6.352 1.00 2.09 C ATOM 536 NZ LYS A 37 -1.349 14.487 6.771 1.00 2.62 N1+ ATOM 0 H LYS A 37 -3.177 9.307 2.460 1.00 0.21 H new ATOM 0 HA LYS A 37 -5.024 9.617 4.753 1.00 0.27 H new ATOM 0 HB2 LYS A 37 -3.789 11.786 3.023 1.00 0.42 H new ATOM 0 HB3 LYS A 37 -4.956 12.036 4.307 1.00 0.42 H new ATOM 0 HG2 LYS A 37 -3.269 10.980 5.906 1.00 1.22 H new ATOM 0 HG3 LYS A 37 -2.107 11.026 4.595 1.00 1.22 H new ATOM 0 HD2 LYS A 37 -2.394 13.487 4.412 1.00 1.21 H new ATOM 0 HD3 LYS A 37 -3.581 13.452 5.700 1.00 1.21 H new ATOM 0 HE2 LYS A 37 -1.818 12.473 7.225 1.00 2.09 H new ATOM 0 HE3 LYS A 37 -0.647 12.672 5.936 1.00 2.09 H new ATOM 0 HZ1 LYS A 37 -0.583 14.524 7.473 1.00 2.62 H new ATOM 0 HZ2 LYS A 37 -1.088 15.059 5.942 1.00 2.62 H new ATOM 0 HZ3 LYS A 37 -2.222 14.865 7.191 1.00 2.62 H new ATOM 550 N HIS A 38 -6.907 9.373 3.160 1.00 0.18 N ATOM 551 CA HIS A 38 -8.050 9.281 2.263 1.00 0.16 C ATOM 552 C HIS A 38 -8.879 10.560 2.336 1.00 0.23 C ATOM 553 O HIS A 38 -9.792 10.686 3.156 1.00 0.29 O ATOM 554 CB HIS A 38 -8.907 8.052 2.602 1.00 0.21 C ATOM 555 CG HIS A 38 -10.064 7.817 1.669 1.00 0.20 C ATOM 556 ND1 HIS A 38 -10.276 8.542 0.512 1.00 0.18 N ATOM 557 CD2 HIS A 38 -11.093 6.940 1.747 1.00 0.29 C ATOM 558 CE1 HIS A 38 -11.388 8.124 -0.068 1.00 0.19 C ATOM 559 NE2 HIS A 38 -11.900 7.151 0.661 1.00 0.24 N ATOM 0 H HIS A 38 -7.055 8.963 4.082 1.00 0.18 H new ATOM 0 HA HIS A 38 -7.685 9.164 1.242 1.00 0.16 H new ATOM 0 HB2 HIS A 38 -8.269 7.168 2.598 1.00 0.21 H new ATOM 0 HB3 HIS A 38 -9.292 8.162 3.616 1.00 0.21 H new ATOM 0 HD1 HIS A 38 -9.670 9.283 0.161 1.00 0.18 H new ATOM 0 HD2 HIS A 38 -11.249 6.207 2.525 1.00 0.29 H new ATOM 0 HE1 HIS A 38 -11.807 8.513 -0.984 1.00 0.19 H new ATOM 0 HE2 HIS A 38 -12.757 6.639 0.450 1.00 0.24 H new ATOM 568 N THR A 39 -8.553 11.492 1.452 1.00 0.30 N ATOM 569 CA THR A 39 -9.237 12.767 1.370 1.00 0.44 C ATOM 570 C THR A 39 -10.523 12.629 0.559 1.00 0.55 C ATOM 571 O THR A 39 -10.585 12.988 -0.619 1.00 1.42 O ATOM 572 CB THR A 39 -8.322 13.827 0.731 1.00 0.52 C ATOM 573 OG1 THR A 39 -7.020 13.752 1.330 1.00 1.60 O ATOM 574 CG2 THR A 39 -8.887 15.227 0.921 1.00 1.46 C ATOM 0 H THR A 39 -7.803 11.381 0.770 1.00 0.30 H new ATOM 0 HA THR A 39 -9.491 13.087 2.381 1.00 0.44 H new ATOM 0 HB THR A 39 -8.257 13.627 -0.338 1.00 0.52 H new ATOM 0 HG1 THR A 39 -6.434 14.425 0.924 1.00 1.60 H new ATOM 0 HG21 THR A 39 -8.219 15.955 0.459 1.00 1.46 H new ATOM 0 HG22 THR A 39 -9.870 15.289 0.454 1.00 1.46 H new ATOM 0 HG23 THR A 39 -8.977 15.442 1.986 1.00 1.46 H new ATOM 582 N GLY A 40 -11.529 12.069 1.198 1.00 0.61 N ATOM 583 CA GLY A 40 -12.823 11.912 0.582 1.00 0.56 C ATOM 584 C GLY A 40 -13.914 11.932 1.626 1.00 0.66 C ATOM 585 O GLY A 40 -13.632 12.143 2.806 1.00 1.16 O ATOM 0 H GLY A 40 -11.470 11.713 2.152 1.00 0.61 H new ATOM 0 HA2 GLY A 40 -12.988 12.712 -0.140 1.00 0.56 H new ATOM 0 HA3 GLY A 40 -12.858 10.973 0.030 1.00 0.56 H new ATOM 589 N THR A 41 -15.147 11.705 1.214 1.00 0.46 N ATOM 590 CA THR A 41 -16.264 11.697 2.149 1.00 0.53 C ATOM 591 C THR A 41 -17.051 10.392 2.063 1.00 0.46 C ATOM 592 O THR A 41 -18.161 10.283 2.589 1.00 0.75 O ATOM 593 CB THR A 41 -17.208 12.890 1.906 1.00 0.71 C ATOM 594 OG1 THR A 41 -17.467 13.035 0.503 1.00 1.41 O ATOM 595 CG2 THR A 41 -16.612 14.178 2.453 1.00 1.53 C ATOM 0 H THR A 41 -15.403 11.524 0.243 1.00 0.46 H new ATOM 0 HA THR A 41 -15.841 11.785 3.150 1.00 0.53 H new ATOM 0 HB THR A 41 -18.144 12.693 2.429 1.00 0.71 H new ATOM 0 HG1 THR A 41 -18.069 13.795 0.358 1.00 1.41 H new ATOM 0 HG21 THR A 41 -17.299 15.004 2.268 1.00 1.53 H new ATOM 0 HG22 THR A 41 -16.448 14.076 3.526 1.00 1.53 H new ATOM 0 HG23 THR A 41 -15.662 14.378 1.958 1.00 1.53 H new ATOM 603 N GLN A 42 -16.468 9.400 1.410 1.00 0.41 N ATOM 604 CA GLN A 42 -17.115 8.107 1.256 1.00 0.35 C ATOM 605 C GLN A 42 -16.702 7.149 2.367 1.00 0.29 C ATOM 606 O GLN A 42 -15.526 7.060 2.720 1.00 0.31 O ATOM 607 CB GLN A 42 -16.786 7.504 -0.109 1.00 0.39 C ATOM 608 CG GLN A 42 -17.582 8.116 -1.249 1.00 0.59 C ATOM 609 CD GLN A 42 -19.064 7.818 -1.145 1.00 1.37 C ATOM 610 OE1 GLN A 42 -19.816 8.554 -0.505 1.00 1.89 O ATOM 611 NE2 GLN A 42 -19.494 6.743 -1.778 1.00 2.08 N ATOM 0 H GLN A 42 -15.547 9.465 0.977 1.00 0.41 H new ATOM 0 HA GLN A 42 -18.192 8.262 1.323 1.00 0.35 H new ATOM 0 HB2 GLN A 42 -15.722 7.634 -0.308 1.00 0.39 H new ATOM 0 HB3 GLN A 42 -16.976 6.431 -0.079 1.00 0.39 H new ATOM 0 HG2 GLN A 42 -17.431 9.195 -1.255 1.00 0.59 H new ATOM 0 HG3 GLN A 42 -17.204 7.736 -2.198 1.00 0.59 H new ATOM 0 HE21 GLN A 42 -18.837 6.160 -2.297 1.00 2.08 H new ATOM 0 HE22 GLN A 42 -20.483 6.495 -1.748 1.00 2.08 H new ATOM 620 N PRO A 43 -17.681 6.427 2.933 1.00 0.32 N ATOM 621 CA PRO A 43 -17.435 5.450 3.997 1.00 0.35 C ATOM 622 C PRO A 43 -16.685 4.231 3.470 1.00 0.31 C ATOM 623 O PRO A 43 -16.766 3.905 2.283 1.00 0.29 O ATOM 624 CB PRO A 43 -18.843 5.071 4.463 1.00 0.47 C ATOM 625 CG PRO A 43 -19.715 5.326 3.286 1.00 0.49 C ATOM 626 CD PRO A 43 -19.109 6.503 2.570 1.00 0.40 C ATOM 0 HA PRO A 43 -16.812 5.847 4.799 1.00 0.35 H new ATOM 0 HB2 PRO A 43 -18.890 4.026 4.771 1.00 0.47 H new ATOM 0 HB3 PRO A 43 -19.150 5.670 5.320 1.00 0.47 H new ATOM 0 HG2 PRO A 43 -19.758 4.453 2.635 1.00 0.49 H new ATOM 0 HG3 PRO A 43 -20.737 5.542 3.597 1.00 0.49 H new ATOM 0 HD2 PRO A 43 -19.253 6.435 1.492 1.00 0.40 H new ATOM 0 HD3 PRO A 43 -19.556 7.443 2.893 1.00 0.40 H new ATOM 634 N LYS A 44 -15.962 3.558 4.362 1.00 0.33 N ATOM 635 CA LYS A 44 -15.045 2.488 3.971 1.00 0.34 C ATOM 636 C LYS A 44 -15.772 1.267 3.412 1.00 0.36 C ATOM 637 O LYS A 44 -15.153 0.408 2.786 1.00 0.44 O ATOM 638 CB LYS A 44 -14.147 2.078 5.148 1.00 0.43 C ATOM 639 CG LYS A 44 -14.889 1.556 6.371 1.00 0.49 C ATOM 640 CD LYS A 44 -13.914 1.226 7.491 1.00 0.66 C ATOM 641 CE LYS A 44 -14.628 0.803 8.763 1.00 1.06 C ATOM 642 NZ LYS A 44 -15.339 -0.492 8.608 1.00 1.82 N1+ ATOM 0 H LYS A 44 -15.993 3.735 5.366 1.00 0.33 H new ATOM 0 HA LYS A 44 -14.423 2.889 3.171 1.00 0.34 H new ATOM 0 HB2 LYS A 44 -13.454 1.309 4.806 1.00 0.43 H new ATOM 0 HB3 LYS A 44 -13.547 2.938 5.445 1.00 0.43 H new ATOM 0 HG2 LYS A 44 -15.605 2.302 6.714 1.00 0.49 H new ATOM 0 HG3 LYS A 44 -15.459 0.666 6.104 1.00 0.49 H new ATOM 0 HD2 LYS A 44 -13.247 0.427 7.167 1.00 0.66 H new ATOM 0 HD3 LYS A 44 -13.291 2.097 7.697 1.00 0.66 H new ATOM 0 HE2 LYS A 44 -13.904 0.722 9.574 1.00 1.06 H new ATOM 0 HE3 LYS A 44 -15.342 1.575 9.050 1.00 1.06 H new ATOM 0 HZ1 LYS A 44 -15.768 -0.763 9.516 1.00 1.82 H new ATOM 0 HZ2 LYS A 44 -16.084 -0.395 7.888 1.00 1.82 H new ATOM 0 HZ3 LYS A 44 -14.664 -1.225 8.311 1.00 1.82 H new ATOM 656 N ALA A 45 -17.075 1.187 3.643 1.00 0.40 N ATOM 657 CA ALA A 45 -17.885 0.112 3.079 1.00 0.46 C ATOM 658 C ALA A 45 -18.253 0.405 1.627 1.00 0.48 C ATOM 659 O ALA A 45 -18.726 -0.472 0.905 1.00 0.58 O ATOM 660 CB ALA A 45 -19.141 -0.098 3.909 1.00 0.59 C ATOM 0 H ALA A 45 -17.595 1.852 4.216 1.00 0.40 H new ATOM 0 HA ALA A 45 -17.292 -0.802 3.101 1.00 0.46 H new ATOM 0 HB1 ALA A 45 -19.734 -0.903 3.475 1.00 0.59 H new ATOM 0 HB2 ALA A 45 -18.863 -0.362 4.929 1.00 0.59 H new ATOM 0 HB3 ALA A 45 -19.728 0.820 3.919 1.00 0.59 H new ATOM 666 N SER A 46 -18.032 1.641 1.201 1.00 0.49 N ATOM 667 CA SER A 46 -18.363 2.052 -0.154 1.00 0.63 C ATOM 668 C SER A 46 -17.090 2.334 -0.947 1.00 0.47 C ATOM 669 O SER A 46 -16.833 1.702 -1.972 1.00 0.61 O ATOM 670 CB SER A 46 -19.266 3.292 -0.124 1.00 0.83 C ATOM 671 OG SER A 46 -19.591 3.730 -1.430 1.00 1.51 O ATOM 0 H SER A 46 -17.624 2.377 1.777 1.00 0.49 H new ATOM 0 HA SER A 46 -18.902 1.243 -0.646 1.00 0.63 H new ATOM 0 HB2 SER A 46 -20.181 3.064 0.422 1.00 0.83 H new ATOM 0 HB3 SER A 46 -18.765 4.095 0.416 1.00 0.83 H new ATOM 0 HG SER A 46 -20.393 4.292 -1.396 1.00 1.51 H new ATOM 677 N MET A 47 -16.285 3.263 -0.453 1.00 0.27 N ATOM 678 CA MET A 47 -15.054 3.643 -1.127 1.00 0.21 C ATOM 679 C MET A 47 -13.914 3.698 -0.118 1.00 0.17 C ATOM 680 O MET A 47 -13.452 4.777 0.272 1.00 0.19 O ATOM 681 CB MET A 47 -15.217 5.002 -1.818 1.00 0.29 C ATOM 682 CG MET A 47 -14.034 5.400 -2.697 1.00 0.42 C ATOM 683 SD MET A 47 -13.906 4.423 -4.208 1.00 1.13 S ATOM 684 CE MET A 47 -15.349 4.985 -5.105 1.00 0.81 C ATOM 0 H MET A 47 -16.464 3.768 0.415 1.00 0.27 H new ATOM 0 HA MET A 47 -14.823 2.898 -1.888 1.00 0.21 H new ATOM 0 HB2 MET A 47 -16.119 4.981 -2.429 1.00 0.29 H new ATOM 0 HB3 MET A 47 -15.365 5.769 -1.058 1.00 0.29 H new ATOM 0 HG2 MET A 47 -14.125 6.454 -2.961 1.00 0.42 H new ATOM 0 HG3 MET A 47 -13.113 5.293 -2.124 1.00 0.42 H new ATOM 0 HE1 MET A 47 -15.236 4.746 -6.162 1.00 0.81 H new ATOM 0 HE2 MET A 47 -16.237 4.489 -4.713 1.00 0.81 H new ATOM 0 HE3 MET A 47 -15.454 6.063 -4.986 1.00 0.81 H new ATOM 694 N GLY A 48 -13.497 2.528 0.332 1.00 0.14 N ATOM 695 CA GLY A 48 -12.396 2.445 1.261 1.00 0.12 C ATOM 696 C GLY A 48 -11.098 2.166 0.548 1.00 0.11 C ATOM 697 O GLY A 48 -11.092 1.568 -0.530 1.00 0.13 O ATOM 0 H GLY A 48 -13.904 1.631 0.069 1.00 0.14 H new ATOM 0 HA2 GLY A 48 -12.315 3.379 1.816 1.00 0.12 H new ATOM 0 HA3 GLY A 48 -12.590 1.657 1.989 1.00 0.12 H new ATOM 701 N HIS A 49 -9.991 2.607 1.127 1.00 0.11 N ATOM 702 CA HIS A 49 -8.689 2.410 0.497 1.00 0.11 C ATOM 703 C HIS A 49 -7.660 1.939 1.514 1.00 0.12 C ATOM 704 O HIS A 49 -7.783 2.208 2.712 1.00 0.15 O ATOM 705 CB HIS A 49 -8.169 3.705 -0.153 1.00 0.12 C ATOM 706 CG HIS A 49 -9.029 4.277 -1.242 1.00 0.12 C ATOM 707 ND1 HIS A 49 -9.371 3.555 -2.362 1.00 0.13 N ATOM 708 CD2 HIS A 49 -9.558 5.519 -1.340 1.00 0.13 C ATOM 709 CE1 HIS A 49 -10.092 4.375 -3.108 1.00 0.14 C ATOM 710 NE2 HIS A 49 -10.232 5.579 -2.532 1.00 0.14 N ATOM 0 H HIS A 49 -9.964 3.098 2.021 1.00 0.11 H new ATOM 0 HA HIS A 49 -8.828 1.652 -0.274 1.00 0.11 H new ATOM 0 HB2 HIS A 49 -8.051 4.459 0.626 1.00 0.12 H new ATOM 0 HB3 HIS A 49 -7.177 3.512 -0.562 1.00 0.12 H new ATOM 0 HD2 HIS A 49 -9.466 6.314 -0.615 1.00 0.13 H new ATOM 0 HE1 HIS A 49 -10.517 4.108 -4.065 1.00 0.14 H new ATOM 0 HE2 HIS A 49 -10.740 6.380 -2.907 1.00 0.14 H new ATOM 718 N ASN A 50 -6.658 1.226 1.026 1.00 0.12 N ATOM 719 CA ASN A 50 -5.481 0.899 1.814 1.00 0.19 C ATOM 720 C ASN A 50 -4.254 0.932 0.915 1.00 0.24 C ATOM 721 O ASN A 50 -4.369 1.146 -0.292 1.00 0.43 O ATOM 722 CB ASN A 50 -5.602 -0.474 2.513 1.00 0.29 C ATOM 723 CG ASN A 50 -5.736 -1.658 1.563 1.00 0.67 C ATOM 724 OD1 ASN A 50 -5.310 -1.618 0.414 1.00 1.48 O ATOM 725 ND2 ASN A 50 -6.302 -2.745 2.060 1.00 0.69 N ATOM 0 H ASN A 50 -6.637 0.858 0.075 1.00 0.12 H new ATOM 0 HA ASN A 50 -5.386 1.644 2.604 1.00 0.19 H new ATOM 0 HB2 ASN A 50 -4.724 -0.626 3.141 1.00 0.29 H new ATOM 0 HB3 ASN A 50 -6.468 -0.456 3.175 1.00 0.29 H new ATOM 0 HD21 ASN A 50 -6.394 -3.581 1.483 1.00 0.69 H new ATOM 0 HD22 ASN A 50 -6.647 -2.747 3.020 1.00 0.69 H new ATOM 732 N LEU A 51 -3.088 0.751 1.499 1.00 0.17 N ATOM 733 CA LEU A 51 -1.864 0.671 0.729 1.00 0.17 C ATOM 734 C LEU A 51 -1.023 -0.490 1.236 1.00 0.17 C ATOM 735 O LEU A 51 -0.579 -0.497 2.385 1.00 0.20 O ATOM 736 CB LEU A 51 -1.091 1.997 0.802 1.00 0.18 C ATOM 737 CG LEU A 51 0.111 2.122 -0.143 1.00 0.20 C ATOM 738 CD1 LEU A 51 0.337 3.579 -0.519 1.00 0.20 C ATOM 739 CD2 LEU A 51 1.369 1.555 0.501 1.00 0.22 C ATOM 0 H LEU A 51 -2.962 0.656 2.507 1.00 0.17 H new ATOM 0 HA LEU A 51 -2.106 0.493 -0.319 1.00 0.17 H new ATOM 0 HB2 LEU A 51 -1.783 2.812 0.589 1.00 0.18 H new ATOM 0 HB3 LEU A 51 -0.741 2.136 1.825 1.00 0.18 H new ATOM 0 HG LEU A 51 -0.107 1.549 -1.044 1.00 0.20 H new ATOM 0 HD11 LEU A 51 1.193 3.653 -1.190 1.00 0.20 H new ATOM 0 HD12 LEU A 51 -0.550 3.968 -1.019 1.00 0.20 H new ATOM 0 HD13 LEU A 51 0.531 4.161 0.382 1.00 0.20 H new ATOM 0 HD21 LEU A 51 2.207 1.655 -0.188 1.00 0.22 H new ATOM 0 HD22 LEU A 51 1.586 2.102 1.418 1.00 0.22 H new ATOM 0 HD23 LEU A 51 1.215 0.501 0.735 1.00 0.22 H new ATOM 751 N VAL A 52 -0.849 -1.488 0.388 1.00 0.17 N ATOM 752 CA VAL A 52 -0.055 -2.653 0.735 1.00 0.20 C ATOM 753 C VAL A 52 1.237 -2.683 -0.074 1.00 0.22 C ATOM 754 O VAL A 52 1.286 -2.194 -1.203 1.00 0.30 O ATOM 755 CB VAL A 52 -0.839 -3.966 0.502 1.00 0.25 C ATOM 756 CG1 VAL A 52 -2.138 -3.962 1.292 1.00 1.25 C ATOM 757 CG2 VAL A 52 -1.115 -4.181 -0.978 1.00 1.46 C ATOM 0 H VAL A 52 -1.249 -1.515 -0.550 1.00 0.17 H new ATOM 0 HA VAL A 52 0.183 -2.577 1.796 1.00 0.20 H new ATOM 0 HB VAL A 52 -0.223 -4.793 0.855 1.00 0.25 H new ATOM 0 HG11 VAL A 52 -2.675 -4.894 1.115 1.00 1.25 H new ATOM 0 HG12 VAL A 52 -1.917 -3.867 2.355 1.00 1.25 H new ATOM 0 HG13 VAL A 52 -2.755 -3.122 0.973 1.00 1.25 H new ATOM 0 HG21 VAL A 52 -1.667 -5.111 -1.114 1.00 1.46 H new ATOM 0 HG22 VAL A 52 -1.705 -3.349 -1.363 1.00 1.46 H new ATOM 0 HG23 VAL A 52 -0.171 -4.237 -1.520 1.00 1.46 H new ATOM 767 N ILE A 53 2.278 -3.242 0.519 1.00 0.21 N ATOM 768 CA ILE A 53 3.565 -3.373 -0.144 1.00 0.23 C ATOM 769 C ILE A 53 3.900 -4.848 -0.327 1.00 0.19 C ATOM 770 O ILE A 53 4.045 -5.578 0.656 1.00 0.20 O ATOM 771 CB ILE A 53 4.691 -2.692 0.672 1.00 0.31 C ATOM 772 CG1 ILE A 53 4.426 -1.187 0.826 1.00 0.45 C ATOM 773 CG2 ILE A 53 6.049 -2.927 0.018 1.00 0.30 C ATOM 774 CD1 ILE A 53 4.559 -0.403 -0.464 1.00 0.51 C ATOM 0 H ILE A 53 2.256 -3.616 1.468 1.00 0.21 H new ATOM 0 HA ILE A 53 3.496 -2.881 -1.114 1.00 0.23 H new ATOM 0 HB ILE A 53 4.702 -3.140 1.665 1.00 0.31 H new ATOM 0 HG12 ILE A 53 3.421 -1.044 1.224 1.00 0.45 H new ATOM 0 HG13 ILE A 53 5.121 -0.779 1.560 1.00 0.45 H new ATOM 0 HG21 ILE A 53 6.826 -2.440 0.607 1.00 0.30 H new ATOM 0 HG22 ILE A 53 6.249 -3.997 -0.032 1.00 0.30 H new ATOM 0 HG23 ILE A 53 6.044 -2.512 -0.990 1.00 0.30 H new ATOM 0 HD11 ILE A 53 4.357 0.651 -0.272 1.00 0.51 H new ATOM 0 HD12 ILE A 53 5.571 -0.513 -0.854 1.00 0.51 H new ATOM 0 HD13 ILE A 53 3.845 -0.782 -1.195 1.00 0.51 H new ATOM 786 N ALA A 54 4.001 -5.289 -1.573 1.00 0.22 N ATOM 787 CA ALA A 54 4.321 -6.678 -1.864 1.00 0.27 C ATOM 788 C ALA A 54 5.101 -6.791 -3.167 1.00 0.31 C ATOM 789 O ALA A 54 5.265 -5.805 -3.889 1.00 0.30 O ATOM 790 CB ALA A 54 3.050 -7.514 -1.929 1.00 0.32 C ATOM 0 H ALA A 54 3.866 -4.705 -2.398 1.00 0.22 H new ATOM 0 HA ALA A 54 4.947 -7.061 -1.058 1.00 0.27 H new ATOM 0 HB1 ALA A 54 3.307 -8.550 -2.148 1.00 0.32 H new ATOM 0 HB2 ALA A 54 2.531 -7.463 -0.972 1.00 0.32 H new ATOM 0 HB3 ALA A 54 2.400 -7.128 -2.715 1.00 0.32 H new ATOM 796 N LYS A 55 5.589 -7.989 -3.460 1.00 0.43 N ATOM 797 CA LYS A 55 6.351 -8.226 -4.681 1.00 0.52 C ATOM 798 C LYS A 55 5.429 -8.288 -5.891 1.00 0.53 C ATOM 799 O LYS A 55 4.275 -8.693 -5.765 1.00 0.64 O ATOM 800 CB LYS A 55 7.156 -9.524 -4.584 1.00 0.69 C ATOM 801 CG LYS A 55 8.258 -9.487 -3.537 1.00 1.04 C ATOM 802 CD LYS A 55 8.975 -10.826 -3.421 1.00 1.03 C ATOM 803 CE LYS A 55 9.566 -11.262 -4.756 1.00 1.01 C ATOM 804 NZ LYS A 55 10.295 -12.554 -4.656 1.00 1.46 N1+ ATOM 0 H LYS A 55 5.471 -8.812 -2.870 1.00 0.43 H new ATOM 0 HA LYS A 55 7.042 -7.392 -4.802 1.00 0.52 H new ATOM 0 HB2 LYS A 55 6.477 -10.345 -4.354 1.00 0.69 H new ATOM 0 HB3 LYS A 55 7.599 -9.739 -5.556 1.00 0.69 H new ATOM 0 HG2 LYS A 55 8.978 -8.710 -3.795 1.00 1.04 H new ATOM 0 HG3 LYS A 55 7.832 -9.218 -2.570 1.00 1.04 H new ATOM 0 HD2 LYS A 55 9.769 -10.751 -2.678 1.00 1.03 H new ATOM 0 HD3 LYS A 55 8.277 -11.584 -3.066 1.00 1.03 H new ATOM 0 HE2 LYS A 55 8.767 -11.354 -5.492 1.00 1.01 H new ATOM 0 HE3 LYS A 55 10.246 -10.491 -5.119 1.00 1.01 H new ATOM 0 HZ1 LYS A 55 10.679 -12.809 -5.588 1.00 1.46 H new ATOM 0 HZ2 LYS A 55 11.075 -12.461 -3.974 1.00 1.46 H new ATOM 0 HZ3 LYS A 55 9.642 -13.297 -4.335 1.00 1.46 H new ATOM 818 N ALA A 56 5.936 -7.898 -7.051 1.00 0.49 N ATOM 819 CA ALA A 56 5.129 -7.852 -8.268 1.00 0.52 C ATOM 820 C ALA A 56 4.444 -9.191 -8.551 1.00 0.61 C ATOM 821 O ALA A 56 3.226 -9.251 -8.745 1.00 0.77 O ATOM 822 CB ALA A 56 5.993 -7.445 -9.451 1.00 0.53 C ATOM 0 H ALA A 56 6.905 -7.607 -7.178 1.00 0.49 H new ATOM 0 HA ALA A 56 4.346 -7.109 -8.117 1.00 0.52 H new ATOM 0 HB1 ALA A 56 5.383 -7.414 -10.354 1.00 0.53 H new ATOM 0 HB2 ALA A 56 6.420 -6.459 -9.267 1.00 0.53 H new ATOM 0 HB3 ALA A 56 6.796 -8.170 -9.581 1.00 0.53 H new ATOM 828 N GLU A 57 5.234 -10.256 -8.545 1.00 0.65 N ATOM 829 CA GLU A 57 4.750 -11.590 -8.880 1.00 0.79 C ATOM 830 C GLU A 57 3.813 -12.141 -7.803 1.00 0.71 C ATOM 831 O GLU A 57 2.926 -12.947 -8.089 1.00 0.77 O ATOM 832 CB GLU A 57 5.945 -12.529 -9.064 1.00 1.01 C ATOM 833 CG GLU A 57 5.567 -13.960 -9.399 1.00 1.69 C ATOM 834 CD GLU A 57 6.767 -14.881 -9.428 1.00 2.26 C ATOM 835 OE1 GLU A 57 7.390 -15.021 -10.503 1.00 2.58 O1- ATOM 836 OE2 GLU A 57 7.101 -15.463 -8.377 1.00 2.89 O ATOM 0 H GLU A 57 6.226 -10.221 -8.309 1.00 0.65 H new ATOM 0 HA GLU A 57 4.180 -11.523 -9.807 1.00 0.79 H new ATOM 0 HB2 GLU A 57 6.581 -12.138 -9.858 1.00 1.01 H new ATOM 0 HB3 GLU A 57 6.539 -12.527 -8.150 1.00 1.01 H new ATOM 0 HG2 GLU A 57 4.850 -14.325 -8.664 1.00 1.69 H new ATOM 0 HG3 GLU A 57 5.070 -13.984 -10.369 1.00 1.69 H new ATOM 843 N ASP A 58 3.998 -11.693 -6.573 1.00 0.66 N ATOM 844 CA ASP A 58 3.239 -12.229 -5.447 1.00 0.71 C ATOM 845 C ASP A 58 2.045 -11.343 -5.126 1.00 0.65 C ATOM 846 O ASP A 58 1.265 -11.634 -4.218 1.00 0.65 O ATOM 847 CB ASP A 58 4.134 -12.365 -4.215 1.00 0.88 C ATOM 848 CG ASP A 58 5.258 -13.361 -4.415 1.00 1.36 C ATOM 849 OD1 ASP A 58 5.049 -14.564 -4.154 1.00 1.46 O ATOM 850 OD2 ASP A 58 6.363 -12.948 -4.826 1.00 2.15 O1- ATOM 0 H ASP A 58 4.664 -10.962 -6.325 1.00 0.66 H new ATOM 0 HA ASP A 58 2.872 -13.216 -5.729 1.00 0.71 H new ATOM 0 HB2 ASP A 58 4.557 -11.391 -3.969 1.00 0.88 H new ATOM 0 HB3 ASP A 58 3.528 -12.674 -3.363 1.00 0.88 H new ATOM 855 N MET A 59 1.901 -10.268 -5.888 1.00 0.64 N ATOM 856 CA MET A 59 0.845 -9.293 -5.651 1.00 0.64 C ATOM 857 C MET A 59 -0.525 -9.898 -5.930 1.00 0.60 C ATOM 858 O MET A 59 -1.505 -9.587 -5.250 1.00 0.57 O ATOM 859 CB MET A 59 1.048 -8.065 -6.537 1.00 0.78 C ATOM 860 CG MET A 59 0.457 -6.800 -5.951 1.00 0.58 C ATOM 861 SD MET A 59 1.341 -6.273 -4.476 1.00 0.65 S ATOM 862 CE MET A 59 0.475 -4.765 -4.071 1.00 0.35 C ATOM 0 H MET A 59 2.505 -10.048 -6.680 1.00 0.64 H new ATOM 0 HA MET A 59 0.892 -8.996 -4.603 1.00 0.64 H new ATOM 0 HB2 MET A 59 2.115 -7.917 -6.702 1.00 0.78 H new ATOM 0 HB3 MET A 59 0.598 -8.250 -7.512 1.00 0.78 H new ATOM 0 HG2 MET A 59 0.487 -6.005 -6.696 1.00 0.58 H new ATOM 0 HG3 MET A 59 -0.592 -6.968 -5.706 1.00 0.58 H new ATOM 0 HE1 MET A 59 1.085 -4.165 -3.396 1.00 0.35 H new ATOM 0 HE2 MET A 59 0.281 -4.201 -4.983 1.00 0.35 H new ATOM 0 HE3 MET A 59 -0.471 -5.007 -3.586 1.00 0.35 H new ATOM 872 N ASP A 60 -0.580 -10.772 -6.929 1.00 0.65 N ATOM 873 CA ASP A 60 -1.832 -11.398 -7.344 1.00 0.72 C ATOM 874 C ASP A 60 -2.452 -12.191 -6.201 1.00 0.67 C ATOM 875 O ASP A 60 -3.666 -12.141 -5.986 1.00 0.70 O ATOM 876 CB ASP A 60 -1.597 -12.319 -8.543 1.00 0.87 C ATOM 877 CG ASP A 60 -1.126 -11.571 -9.774 1.00 1.41 C ATOM 878 OD1 ASP A 60 0.102 -11.411 -9.947 1.00 2.27 O ATOM 879 OD2 ASP A 60 -1.984 -11.136 -10.573 1.00 1.42 O1- ATOM 0 H ASP A 60 0.233 -11.065 -7.470 1.00 0.65 H new ATOM 0 HA ASP A 60 -2.522 -10.605 -7.631 1.00 0.72 H new ATOM 0 HB2 ASP A 60 -0.857 -13.073 -8.276 1.00 0.87 H new ATOM 0 HB3 ASP A 60 -2.521 -12.848 -8.776 1.00 0.87 H new ATOM 884 N GLY A 61 -1.609 -12.904 -5.459 1.00 0.65 N ATOM 885 CA GLY A 61 -2.089 -13.695 -4.343 1.00 0.66 C ATOM 886 C GLY A 61 -2.605 -12.826 -3.217 1.00 0.59 C ATOM 887 O GLY A 61 -3.516 -13.217 -2.481 1.00 0.63 O ATOM 0 H GLY A 61 -0.601 -12.947 -5.612 1.00 0.65 H new ATOM 0 HA2 GLY A 61 -2.884 -14.358 -4.683 1.00 0.66 H new ATOM 0 HA3 GLY A 61 -1.282 -14.328 -3.973 1.00 0.66 H new ATOM 891 N VAL A 62 -2.031 -11.636 -3.094 1.00 0.52 N ATOM 892 CA VAL A 62 -2.433 -10.689 -2.065 1.00 0.48 C ATOM 893 C VAL A 62 -3.864 -10.215 -2.302 1.00 0.45 C ATOM 894 O VAL A 62 -4.678 -10.185 -1.379 1.00 0.46 O ATOM 895 CB VAL A 62 -1.479 -9.474 -2.014 1.00 0.48 C ATOM 896 CG1 VAL A 62 -1.947 -8.454 -0.983 1.00 0.46 C ATOM 897 CG2 VAL A 62 -0.060 -9.925 -1.705 1.00 0.55 C ATOM 0 H VAL A 62 -1.280 -11.303 -3.699 1.00 0.52 H new ATOM 0 HA VAL A 62 -2.382 -11.205 -1.106 1.00 0.48 H new ATOM 0 HB VAL A 62 -1.489 -8.996 -2.993 1.00 0.48 H new ATOM 0 HG11 VAL A 62 -1.258 -7.610 -0.968 1.00 0.46 H new ATOM 0 HG12 VAL A 62 -2.945 -8.103 -1.245 1.00 0.46 H new ATOM 0 HG13 VAL A 62 -1.973 -8.919 0.003 1.00 0.46 H new ATOM 0 HG21 VAL A 62 0.599 -9.057 -1.673 1.00 0.55 H new ATOM 0 HG22 VAL A 62 -0.041 -10.431 -0.740 1.00 0.55 H new ATOM 0 HG23 VAL A 62 0.281 -10.611 -2.481 1.00 0.55 H new ATOM 907 N PHE A 63 -4.173 -9.865 -3.549 1.00 0.45 N ATOM 908 CA PHE A 63 -5.519 -9.416 -3.903 1.00 0.45 C ATOM 909 C PHE A 63 -6.526 -10.545 -3.728 1.00 0.49 C ATOM 910 O PHE A 63 -7.629 -10.333 -3.223 1.00 0.53 O ATOM 911 CB PHE A 63 -5.574 -8.902 -5.347 1.00 0.47 C ATOM 912 CG PHE A 63 -4.699 -7.712 -5.605 1.00 0.39 C ATOM 913 CD1 PHE A 63 -4.859 -6.548 -4.871 1.00 0.31 C ATOM 914 CD2 PHE A 63 -3.721 -7.751 -6.586 1.00 0.48 C ATOM 915 CE1 PHE A 63 -4.061 -5.448 -5.108 1.00 0.30 C ATOM 916 CE2 PHE A 63 -2.920 -6.655 -6.827 1.00 0.46 C ATOM 917 CZ PHE A 63 -3.090 -5.502 -6.088 1.00 0.35 C ATOM 0 H PHE A 63 -3.514 -9.883 -4.328 1.00 0.45 H new ATOM 0 HA PHE A 63 -5.776 -8.597 -3.232 1.00 0.45 H new ATOM 0 HB2 PHE A 63 -5.281 -9.708 -6.020 1.00 0.47 H new ATOM 0 HB3 PHE A 63 -6.604 -8.642 -5.590 1.00 0.47 H new ATOM 0 HD1 PHE A 63 -5.618 -6.501 -4.104 1.00 0.31 H new ATOM 0 HD2 PHE A 63 -3.585 -8.650 -7.168 1.00 0.48 H new ATOM 0 HE1 PHE A 63 -4.195 -4.547 -4.528 1.00 0.30 H new ATOM 0 HE2 PHE A 63 -2.160 -6.699 -7.593 1.00 0.46 H new ATOM 0 HZ PHE A 63 -2.464 -4.642 -6.276 1.00 0.35 H new ATOM 927 N LYS A 64 -6.126 -11.746 -4.134 1.00 0.51 N ATOM 928 CA LYS A 64 -6.994 -12.915 -4.077 1.00 0.57 C ATOM 929 C LYS A 64 -7.405 -13.216 -2.641 1.00 0.57 C ATOM 930 O LYS A 64 -8.587 -13.394 -2.345 1.00 0.61 O ATOM 931 CB LYS A 64 -6.276 -14.127 -4.679 1.00 0.67 C ATOM 932 CG LYS A 64 -7.137 -15.377 -4.771 1.00 1.35 C ATOM 933 CD LYS A 64 -6.318 -16.572 -5.232 1.00 1.76 C ATOM 934 CE LYS A 64 -7.183 -17.804 -5.439 1.00 2.16 C ATOM 935 NZ LYS A 64 -8.129 -17.635 -6.572 1.00 3.03 N1+ ATOM 0 H LYS A 64 -5.197 -11.935 -4.509 1.00 0.51 H new ATOM 0 HA LYS A 64 -7.894 -12.704 -4.655 1.00 0.57 H new ATOM 0 HB2 LYS A 64 -5.923 -13.868 -5.677 1.00 0.67 H new ATOM 0 HB3 LYS A 64 -5.395 -14.349 -4.077 1.00 0.67 H new ATOM 0 HG2 LYS A 64 -7.580 -15.589 -3.798 1.00 1.35 H new ATOM 0 HG3 LYS A 64 -7.959 -15.206 -5.466 1.00 1.35 H new ATOM 0 HD2 LYS A 64 -5.808 -16.325 -6.163 1.00 1.76 H new ATOM 0 HD3 LYS A 64 -5.546 -16.790 -4.494 1.00 1.76 H new ATOM 0 HE2 LYS A 64 -6.545 -18.668 -5.625 1.00 2.16 H new ATOM 0 HE3 LYS A 64 -7.743 -18.012 -4.527 1.00 2.16 H new ATOM 0 HZ1 LYS A 64 -8.540 -18.557 -6.821 1.00 3.03 H new ATOM 0 HZ2 LYS A 64 -8.888 -16.981 -6.295 1.00 3.03 H new ATOM 0 HZ3 LYS A 64 -7.621 -17.249 -7.393 1.00 3.03 H new ATOM 949 N ASP A 65 -6.427 -13.254 -1.745 1.00 0.58 N ATOM 950 CA ASP A 65 -6.698 -13.561 -0.347 1.00 0.62 C ATOM 951 C ASP A 65 -7.402 -12.387 0.315 1.00 0.54 C ATOM 952 O ASP A 65 -8.219 -12.562 1.220 1.00 0.59 O ATOM 953 CB ASP A 65 -5.406 -13.883 0.405 1.00 0.74 C ATOM 954 CG ASP A 65 -5.668 -14.629 1.698 1.00 1.35 C ATOM 955 OD1 ASP A 65 -5.876 -13.963 2.735 1.00 2.28 O1- ATOM 956 OD2 ASP A 65 -5.657 -15.876 1.693 1.00 1.26 O ATOM 0 H ASP A 65 -5.446 -13.077 -1.959 1.00 0.58 H new ATOM 0 HA ASP A 65 -7.343 -14.439 -0.310 1.00 0.62 H new ATOM 0 HB2 ASP A 65 -4.756 -14.482 -0.233 1.00 0.74 H new ATOM 0 HB3 ASP A 65 -4.874 -12.957 0.623 1.00 0.74 H new ATOM 961 N GLY A 66 -7.097 -11.191 -0.175 1.00 0.50 N ATOM 962 CA GLY A 66 -7.674 -9.982 0.373 1.00 0.47 C ATOM 963 C GLY A 66 -9.182 -9.948 0.254 1.00 0.43 C ATOM 964 O GLY A 66 -9.872 -9.469 1.153 1.00 0.40 O ATOM 0 H GLY A 66 -6.453 -11.039 -0.951 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -7.395 -9.895 1.423 1.00 0.47 H new ATOM 0 HA3 GLY A 66 -7.254 -9.118 -0.142 1.00 0.47 H new ATOM 968 N VAL A 67 -9.696 -10.476 -0.850 1.00 0.49 N ATOM 969 CA VAL A 67 -11.134 -10.518 -1.087 1.00 0.52 C ATOM 970 C VAL A 67 -11.836 -11.338 -0.004 1.00 0.52 C ATOM 971 O VAL A 67 -12.931 -10.992 0.445 1.00 0.59 O ATOM 972 CB VAL A 67 -11.458 -11.109 -2.477 1.00 0.66 C ATOM 973 CG1 VAL A 67 -12.959 -11.175 -2.707 1.00 1.04 C ATOM 974 CG2 VAL A 67 -10.792 -10.292 -3.574 1.00 0.92 C ATOM 0 H VAL A 67 -9.135 -10.883 -1.599 1.00 0.49 H new ATOM 0 HA VAL A 67 -11.500 -9.492 -1.054 1.00 0.52 H new ATOM 0 HB VAL A 67 -11.064 -12.125 -2.509 1.00 0.66 H new ATOM 0 HG11 VAL A 67 -13.158 -11.595 -3.693 1.00 1.04 H new ATOM 0 HG12 VAL A 67 -13.416 -11.806 -1.945 1.00 1.04 H new ATOM 0 HG13 VAL A 67 -13.381 -10.172 -2.648 1.00 1.04 H new ATOM 0 HG21 VAL A 67 -11.032 -10.724 -4.546 1.00 0.92 H new ATOM 0 HG22 VAL A 67 -11.155 -9.265 -3.534 1.00 0.92 H new ATOM 0 HG23 VAL A 67 -9.712 -10.301 -3.430 1.00 0.92 H new ATOM 984 N GLY A 68 -11.182 -12.406 0.431 1.00 0.50 N ATOM 985 CA GLY A 68 -11.745 -13.255 1.462 1.00 0.53 C ATOM 986 C GLY A 68 -11.326 -12.819 2.853 1.00 0.43 C ATOM 987 O GLY A 68 -11.582 -13.515 3.835 1.00 0.51 O ATOM 0 H GLY A 68 -10.268 -12.701 0.087 1.00 0.50 H new ATOM 0 HA2 GLY A 68 -12.833 -13.239 1.390 1.00 0.53 H new ATOM 0 HA3 GLY A 68 -11.429 -14.285 1.295 1.00 0.53 H new ATOM 991 N ALA A 69 -10.678 -11.664 2.936 1.00 0.38 N ATOM 992 CA ALA A 69 -10.209 -11.135 4.208 1.00 0.32 C ATOM 993 C ALA A 69 -10.910 -9.822 4.535 1.00 0.29 C ATOM 994 O ALA A 69 -10.293 -8.875 5.029 1.00 0.31 O ATOM 995 CB ALA A 69 -8.699 -10.946 4.182 1.00 0.35 C ATOM 0 H ALA A 69 -10.465 -11.074 2.132 1.00 0.38 H new ATOM 0 HA ALA A 69 -10.452 -11.854 4.990 1.00 0.32 H new ATOM 0 HB1 ALA A 69 -8.365 -10.550 5.141 1.00 0.35 H new ATOM 0 HB2 ALA A 69 -8.215 -11.905 3.998 1.00 0.35 H new ATOM 0 HB3 ALA A 69 -8.433 -10.247 3.389 1.00 0.35 H new ATOM 1001 N ALA A 70 -12.209 -9.780 4.266 1.00 0.33 N ATOM 1002 CA ALA A 70 -13.017 -8.583 4.478 1.00 0.41 C ATOM 1003 C ALA A 70 -12.999 -8.145 5.938 1.00 0.50 C ATOM 1004 O ALA A 70 -13.138 -6.962 6.247 1.00 0.62 O ATOM 1005 CB ALA A 70 -14.448 -8.835 4.027 1.00 0.52 C ATOM 0 H ALA A 70 -12.733 -10.573 3.895 1.00 0.33 H new ATOM 0 HA ALA A 70 -12.585 -7.778 3.883 1.00 0.41 H new ATOM 0 HB1 ALA A 70 -15.044 -7.937 4.189 1.00 0.52 H new ATOM 0 HB2 ALA A 70 -14.456 -9.090 2.967 1.00 0.52 H new ATOM 0 HB3 ALA A 70 -14.871 -9.659 4.602 1.00 0.52 H new ATOM 1011 N ASP A 71 -12.811 -9.105 6.828 1.00 0.53 N ATOM 1012 CA ASP A 71 -12.827 -8.838 8.260 1.00 0.70 C ATOM 1013 C ASP A 71 -11.505 -8.261 8.742 1.00 0.64 C ATOM 1014 O ASP A 71 -11.412 -7.763 9.860 1.00 0.84 O ATOM 1015 CB ASP A 71 -13.158 -10.110 9.038 1.00 0.91 C ATOM 1016 CG ASP A 71 -14.595 -10.542 8.847 1.00 1.72 C ATOM 1017 OD1 ASP A 71 -14.868 -11.298 7.890 1.00 2.17 O1- ATOM 1018 OD2 ASP A 71 -15.458 -10.136 9.654 1.00 2.44 O ATOM 0 H ASP A 71 -12.645 -10.081 6.584 1.00 0.53 H new ATOM 0 HA ASP A 71 -13.602 -8.094 8.443 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -12.494 -10.913 8.717 1.00 0.91 H new ATOM 0 HB3 ASP A 71 -12.969 -9.944 10.099 1.00 0.91 H new ATOM 1023 N THR A 72 -10.484 -8.307 7.900 1.00 0.48 N ATOM 1024 CA THR A 72 -9.182 -7.792 8.281 1.00 0.53 C ATOM 1025 C THR A 72 -8.620 -6.858 7.205 1.00 0.65 C ATOM 1026 O THR A 72 -7.516 -7.053 6.693 1.00 1.42 O ATOM 1027 CB THR A 72 -8.185 -8.930 8.616 1.00 0.64 C ATOM 1028 OG1 THR A 72 -6.894 -8.388 8.912 1.00 1.26 O ATOM 1029 CG2 THR A 72 -8.070 -9.933 7.478 1.00 1.46 C ATOM 0 H THR A 72 -10.532 -8.692 6.957 1.00 0.48 H new ATOM 0 HA THR A 72 -9.319 -7.209 9.192 1.00 0.53 H new ATOM 0 HB THR A 72 -8.571 -9.454 9.490 1.00 0.64 H new ATOM 0 HG1 THR A 72 -6.578 -7.861 8.149 1.00 1.26 H new ATOM 0 HG21 THR A 72 -7.362 -10.715 7.752 1.00 1.46 H new ATOM 0 HG22 THR A 72 -9.046 -10.379 7.286 1.00 1.46 H new ATOM 0 HG23 THR A 72 -7.720 -9.425 6.579 1.00 1.46 H new ATOM 1037 N ASP A 73 -9.417 -5.851 6.854 1.00 0.59 N ATOM 1038 CA ASP A 73 -8.983 -4.759 5.976 1.00 0.55 C ATOM 1039 C ASP A 73 -8.628 -5.248 4.576 1.00 0.43 C ATOM 1040 O ASP A 73 -7.867 -4.595 3.860 1.00 0.47 O ATOM 1041 CB ASP A 73 -7.791 -4.013 6.590 1.00 0.69 C ATOM 1042 CG ASP A 73 -8.140 -3.338 7.902 1.00 1.25 C ATOM 1043 OD1 ASP A 73 -8.904 -2.353 7.888 1.00 1.66 O ATOM 1044 OD2 ASP A 73 -7.638 -3.779 8.955 1.00 1.50 O1- ATOM 0 H ASP A 73 -10.383 -5.766 7.169 1.00 0.59 H new ATOM 0 HA ASP A 73 -9.826 -4.075 5.881 1.00 0.55 H new ATOM 0 HB2 ASP A 73 -6.973 -4.714 6.753 1.00 0.69 H new ATOM 0 HB3 ASP A 73 -7.433 -3.264 5.884 1.00 0.69 H new ATOM 1049 N TYR A 74 -9.188 -6.396 4.199 1.00 0.33 N ATOM 1050 CA TYR A 74 -8.988 -6.972 2.869 1.00 0.28 C ATOM 1051 C TYR A 74 -7.517 -7.270 2.603 1.00 0.35 C ATOM 1052 O TYR A 74 -7.036 -7.126 1.480 1.00 0.37 O ATOM 1053 CB TYR A 74 -9.547 -6.051 1.781 1.00 0.32 C ATOM 1054 CG TYR A 74 -11.046 -5.900 1.843 1.00 0.36 C ATOM 1055 CD1 TYR A 74 -11.885 -6.930 1.446 1.00 0.41 C ATOM 1056 CD2 TYR A 74 -11.619 -4.719 2.292 1.00 0.44 C ATOM 1057 CE1 TYR A 74 -13.256 -6.787 1.492 1.00 0.50 C ATOM 1058 CE2 TYR A 74 -12.990 -4.568 2.344 1.00 0.54 C ATOM 1059 CZ TYR A 74 -13.806 -5.636 1.973 1.00 0.57 C ATOM 1060 OH TYR A 74 -15.171 -5.458 1.988 1.00 0.68 O ATOM 0 H TYR A 74 -9.792 -6.952 4.804 1.00 0.33 H new ATOM 0 HA TYR A 74 -9.534 -7.915 2.841 1.00 0.28 H new ATOM 0 HB2 TYR A 74 -9.085 -5.068 1.874 1.00 0.32 H new ATOM 0 HB3 TYR A 74 -9.268 -6.443 0.803 1.00 0.32 H new ATOM 0 HD1 TYR A 74 -11.459 -7.858 1.095 1.00 0.41 H new ATOM 0 HD2 TYR A 74 -10.982 -3.905 2.606 1.00 0.44 H new ATOM 0 HE1 TYR A 74 -13.894 -7.587 1.147 1.00 0.50 H new ATOM 0 HE2 TYR A 74 -13.425 -3.634 2.668 1.00 0.54 H new ATOM 0 HH TYR A 74 -15.382 -4.579 2.366 1.00 0.68 H new ATOM 1070 N VAL A 75 -6.809 -7.683 3.638 1.00 0.45 N ATOM 1071 CA VAL A 75 -5.409 -8.042 3.507 1.00 0.57 C ATOM 1072 C VAL A 75 -5.016 -9.016 4.612 1.00 0.62 C ATOM 1073 O VAL A 75 -5.412 -8.848 5.764 1.00 0.66 O ATOM 1074 CB VAL A 75 -4.502 -6.787 3.535 1.00 0.72 C ATOM 1075 CG1 VAL A 75 -4.669 -6.014 4.834 1.00 1.12 C ATOM 1076 CG2 VAL A 75 -3.044 -7.163 3.308 1.00 1.38 C ATOM 0 H VAL A 75 -7.182 -7.778 4.582 1.00 0.45 H new ATOM 0 HA VAL A 75 -5.268 -8.527 2.541 1.00 0.57 H new ATOM 0 HB VAL A 75 -4.813 -6.135 2.719 1.00 0.72 H new ATOM 0 HG11 VAL A 75 -4.019 -5.139 4.823 1.00 1.12 H new ATOM 0 HG12 VAL A 75 -5.706 -5.695 4.937 1.00 1.12 H new ATOM 0 HG13 VAL A 75 -4.402 -6.654 5.675 1.00 1.12 H new ATOM 0 HG21 VAL A 75 -2.428 -6.264 3.332 1.00 1.38 H new ATOM 0 HG22 VAL A 75 -2.718 -7.847 4.092 1.00 1.38 H new ATOM 0 HG23 VAL A 75 -2.940 -7.648 2.337 1.00 1.38 H new ATOM 1156 N ARG A 81 4.033 -12.493 1.891 1.00 0.61 N ATOM 1157 CA ARG A 81 4.169 -11.771 0.632 1.00 0.73 C ATOM 1158 C ARG A 81 3.994 -10.280 0.863 1.00 0.72 C ATOM 1159 O ARG A 81 4.588 -9.457 0.166 1.00 0.96 O ATOM 1160 CB ARG A 81 3.152 -12.273 -0.394 1.00 0.87 C ATOM 1161 CG ARG A 81 3.400 -13.703 -0.847 1.00 1.31 C ATOM 1162 CD ARG A 81 2.209 -14.259 -1.611 1.00 1.36 C ATOM 1163 NE ARG A 81 1.050 -14.453 -0.744 1.00 1.55 N ATOM 1164 CZ ARG A 81 -0.033 -15.148 -1.091 1.00 1.73 C ATOM 1165 NH1 ARG A 81 -0.125 -15.686 -2.303 1.00 1.75 N1+ ATOM 1166 NH2 ARG A 81 -1.020 -15.306 -0.221 1.00 2.33 N ATOM 0 HA ARG A 81 5.169 -11.952 0.237 1.00 0.73 H new ATOM 0 HB2 ARG A 81 2.152 -12.205 0.034 1.00 0.87 H new ATOM 0 HB3 ARG A 81 3.172 -11.617 -1.264 1.00 0.87 H new ATOM 0 HG2 ARG A 81 4.287 -13.737 -1.479 1.00 1.31 H new ATOM 0 HG3 ARG A 81 3.603 -14.331 0.021 1.00 1.31 H new ATOM 0 HD2 ARG A 81 1.947 -13.578 -2.421 1.00 1.36 H new ATOM 0 HD3 ARG A 81 2.483 -15.209 -2.069 1.00 1.36 H new ATOM 0 HE ARG A 81 1.071 -14.031 0.184 1.00 1.55 H new ATOM 0 HH11 ARG A 81 0.635 -15.568 -2.972 1.00 1.75 H new ATOM 0 HH12 ARG A 81 -0.956 -16.217 -2.564 1.00 1.75 H new ATOM 0 HH21 ARG A 81 -0.949 -14.896 0.710 1.00 2.33 H new ATOM 0 HH22 ARG A 81 -1.850 -15.837 -0.483 1.00 2.33 H new ATOM 1180 N VAL A 82 3.197 -9.945 1.866 1.00 0.60 N ATOM 1181 CA VAL A 82 2.947 -8.558 2.209 1.00 0.62 C ATOM 1182 C VAL A 82 3.989 -8.071 3.208 1.00 0.58 C ATOM 1183 O VAL A 82 4.096 -8.591 4.321 1.00 0.74 O ATOM 1184 CB VAL A 82 1.538 -8.366 2.805 1.00 0.69 C ATOM 1185 CG1 VAL A 82 1.241 -6.888 3.013 1.00 0.77 C ATOM 1186 CG2 VAL A 82 0.479 -9.007 1.917 1.00 0.78 C ATOM 0 H VAL A 82 2.712 -10.619 2.457 1.00 0.60 H new ATOM 0 HA VAL A 82 3.013 -7.974 1.291 1.00 0.62 H new ATOM 0 HB VAL A 82 1.511 -8.862 3.775 1.00 0.69 H new ATOM 0 HG11 VAL A 82 0.242 -6.773 3.434 1.00 0.77 H new ATOM 0 HG12 VAL A 82 1.975 -6.462 3.698 1.00 0.77 H new ATOM 0 HG13 VAL A 82 1.293 -6.368 2.056 1.00 0.77 H new ATOM 0 HG21 VAL A 82 -0.506 -8.858 2.359 1.00 0.78 H new ATOM 0 HG22 VAL A 82 0.506 -8.548 0.929 1.00 0.78 H new ATOM 0 HG23 VAL A 82 0.678 -10.075 1.826 1.00 0.78 H new ATOM 1196 N VAL A 83 4.757 -7.078 2.795 1.00 0.42 N ATOM 1197 CA VAL A 83 5.803 -6.511 3.629 1.00 0.42 C ATOM 1198 C VAL A 83 5.193 -5.633 4.712 1.00 0.38 C ATOM 1199 O VAL A 83 5.574 -5.703 5.880 1.00 0.43 O ATOM 1200 CB VAL A 83 6.790 -5.676 2.785 1.00 0.47 C ATOM 1201 CG1 VAL A 83 7.886 -5.078 3.650 1.00 0.65 C ATOM 1202 CG2 VAL A 83 7.392 -6.523 1.680 1.00 0.91 C ATOM 0 H VAL A 83 4.674 -6.643 1.876 1.00 0.42 H new ATOM 0 HA VAL A 83 6.348 -7.334 4.092 1.00 0.42 H new ATOM 0 HB VAL A 83 6.232 -4.855 2.334 1.00 0.47 H new ATOM 0 HG11 VAL A 83 8.565 -4.496 3.027 1.00 0.65 H new ATOM 0 HG12 VAL A 83 7.441 -4.430 4.405 1.00 0.65 H new ATOM 0 HG13 VAL A 83 8.440 -5.878 4.140 1.00 0.65 H new ATOM 0 HG21 VAL A 83 8.085 -5.919 1.095 1.00 0.91 H new ATOM 0 HG22 VAL A 83 7.926 -7.366 2.118 1.00 0.91 H new ATOM 0 HG23 VAL A 83 6.598 -6.894 1.032 1.00 0.91 H new ATOM 1212 N ALA A 84 4.228 -4.825 4.310 1.00 0.35 N ATOM 1213 CA ALA A 84 3.554 -3.912 5.215 1.00 0.34 C ATOM 1214 C ALA A 84 2.223 -3.493 4.617 1.00 0.31 C ATOM 1215 O ALA A 84 2.042 -3.562 3.398 1.00 0.31 O ATOM 1216 CB ALA A 84 4.425 -2.693 5.482 1.00 0.36 C ATOM 0 H ALA A 84 3.890 -4.783 3.348 1.00 0.35 H new ATOM 0 HA ALA A 84 3.374 -4.417 6.164 1.00 0.34 H new ATOM 0 HB1 ALA A 84 3.907 -2.017 6.162 1.00 0.36 H new ATOM 0 HB2 ALA A 84 5.366 -3.010 5.932 1.00 0.36 H new ATOM 0 HB3 ALA A 84 4.627 -2.178 4.543 1.00 0.36 H new ATOM 1222 N HIS A 85 1.293 -3.073 5.461 1.00 0.30 N ATOM 1223 CA HIS A 85 -0.021 -2.662 4.988 1.00 0.28 C ATOM 1224 C HIS A 85 -0.635 -1.632 5.922 1.00 0.28 C ATOM 1225 O HIS A 85 -0.357 -1.620 7.120 1.00 0.36 O ATOM 1226 CB HIS A 85 -0.963 -3.871 4.877 1.00 0.31 C ATOM 1227 CG HIS A 85 -1.375 -4.466 6.197 1.00 0.78 C ATOM 1228 ND1 HIS A 85 -2.563 -4.152 6.822 1.00 0.86 N ATOM 1229 CD2 HIS A 85 -0.757 -5.363 7.004 1.00 1.53 C ATOM 1230 CE1 HIS A 85 -2.656 -4.828 7.951 1.00 1.53 C ATOM 1231 NE2 HIS A 85 -1.575 -5.571 8.088 1.00 1.96 N ATOM 0 H HIS A 85 1.422 -3.008 6.471 1.00 0.30 H new ATOM 0 HA HIS A 85 0.109 -2.217 4.002 1.00 0.28 H new ATOM 0 HB2 HIS A 85 -1.859 -3.569 4.334 1.00 0.31 H new ATOM 0 HB3 HIS A 85 -0.474 -4.643 4.282 1.00 0.31 H new ATOM 0 HD1 HIS A 85 -3.261 -3.499 6.467 1.00 0.86 H new ATOM 0 HD2 HIS A 85 0.202 -5.828 6.827 1.00 1.53 H new ATOM 0 HE1 HIS A 85 -3.480 -4.781 8.647 1.00 1.53 H new ATOM 1240 N THR A 86 -1.458 -0.767 5.363 1.00 0.25 N ATOM 1241 CA THR A 86 -2.273 0.124 6.161 1.00 0.27 C ATOM 1242 C THR A 86 -3.597 -0.566 6.466 1.00 0.31 C ATOM 1243 O THR A 86 -3.840 -1.683 5.995 1.00 0.50 O ATOM 1244 CB THR A 86 -2.550 1.453 5.425 1.00 0.24 C ATOM 1245 OG1 THR A 86 -3.275 1.199 4.215 1.00 0.27 O ATOM 1246 CG2 THR A 86 -1.256 2.185 5.096 1.00 0.29 C ATOM 0 H THR A 86 -1.579 -0.663 4.356 1.00 0.25 H new ATOM 0 HA THR A 86 -1.734 0.355 7.080 1.00 0.27 H new ATOM 0 HB THR A 86 -3.143 2.084 6.087 1.00 0.24 H new ATOM 0 HG1 THR A 86 -3.338 2.025 3.692 1.00 0.27 H new ATOM 0 HG21 THR A 86 -1.486 3.116 4.578 1.00 0.29 H new ATOM 0 HG22 THR A 86 -0.718 2.406 6.018 1.00 0.29 H new ATOM 0 HG23 THR A 86 -0.636 1.558 4.456 1.00 0.29 H new ATOM 1254 N LYS A 87 -4.444 0.075 7.250 1.00 0.29 N ATOM 1255 CA LYS A 87 -5.782 -0.441 7.478 1.00 0.32 C ATOM 1256 C LYS A 87 -6.733 0.132 6.434 1.00 0.29 C ATOM 1257 O LYS A 87 -6.401 1.104 5.750 1.00 0.35 O ATOM 1258 CB LYS A 87 -6.264 -0.113 8.896 1.00 0.40 C ATOM 1259 CG LYS A 87 -6.193 1.361 9.252 1.00 1.07 C ATOM 1260 CD LYS A 87 -6.821 1.641 10.608 1.00 1.29 C ATOM 1261 CE LYS A 87 -6.124 0.886 11.733 1.00 1.83 C ATOM 1262 NZ LYS A 87 -4.706 1.300 11.895 1.00 2.85 N1+ ATOM 0 H LYS A 87 -4.233 0.946 7.736 1.00 0.29 H new ATOM 0 HA LYS A 87 -5.763 -1.527 7.383 1.00 0.32 H new ATOM 0 HB2 LYS A 87 -7.294 -0.452 9.005 1.00 0.40 H new ATOM 0 HB3 LYS A 87 -5.665 -0.677 9.611 1.00 0.40 H new ATOM 0 HG2 LYS A 87 -5.152 1.684 9.259 1.00 1.07 H new ATOM 0 HG3 LYS A 87 -6.703 1.946 8.487 1.00 1.07 H new ATOM 0 HD2 LYS A 87 -6.780 2.711 10.811 1.00 1.29 H new ATOM 0 HD3 LYS A 87 -7.874 1.361 10.583 1.00 1.29 H new ATOM 0 HE2 LYS A 87 -6.659 1.056 12.667 1.00 1.83 H new ATOM 0 HE3 LYS A 87 -6.167 -0.184 11.531 1.00 1.83 H new ATOM 0 HZ1 LYS A 87 -4.312 0.863 12.753 1.00 2.85 H new ATOM 0 HZ2 LYS A 87 -4.158 0.992 11.067 1.00 2.85 H new ATOM 0 HZ3 LYS A 87 -4.654 2.335 11.979 1.00 2.85 H new ATOM 1276 N LEU A 88 -7.900 -0.481 6.306 1.00 0.30 N ATOM 1277 CA LEU A 88 -8.878 -0.082 5.307 1.00 0.37 C ATOM 1278 C LEU A 88 -9.636 1.137 5.813 1.00 0.36 C ATOM 1279 O LEU A 88 -10.544 1.023 6.640 1.00 0.50 O ATOM 1280 CB LEU A 88 -9.825 -1.264 5.024 1.00 0.52 C ATOM 1281 CG LEU A 88 -10.611 -1.224 3.704 1.00 0.56 C ATOM 1282 CD1 LEU A 88 -11.749 -0.218 3.761 1.00 1.24 C ATOM 1283 CD2 LEU A 88 -9.685 -0.914 2.535 1.00 0.92 C ATOM 0 H LEU A 88 -8.194 -1.265 6.889 1.00 0.30 H new ATOM 0 HA LEU A 88 -8.386 0.187 4.372 1.00 0.37 H new ATOM 0 HB2 LEU A 88 -9.237 -2.182 5.041 1.00 0.52 H new ATOM 0 HB3 LEU A 88 -10.541 -1.329 5.843 1.00 0.52 H new ATOM 0 HG LEU A 88 -11.047 -2.211 3.552 1.00 0.56 H new ATOM 0 HD11 LEU A 88 -12.282 -0.217 2.810 1.00 1.24 H new ATOM 0 HD12 LEU A 88 -12.436 -0.491 4.562 1.00 1.24 H new ATOM 0 HD13 LEU A 88 -11.346 0.777 3.952 1.00 1.24 H new ATOM 0 HD21 LEU A 88 -10.262 -0.890 1.610 1.00 0.92 H new ATOM 0 HD22 LEU A 88 -9.212 0.055 2.693 1.00 0.92 H new ATOM 0 HD23 LEU A 88 -8.918 -1.685 2.464 1.00 0.92 H new ATOM 1295 N ILE A 89 -9.250 2.303 5.321 1.00 0.31 N ATOM 1296 CA ILE A 89 -9.763 3.562 5.840 1.00 0.31 C ATOM 1297 C ILE A 89 -10.802 4.182 4.918 1.00 0.33 C ATOM 1298 O ILE A 89 -10.742 4.037 3.693 1.00 0.35 O ATOM 1299 CB ILE A 89 -8.628 4.584 6.068 1.00 0.27 C ATOM 1300 CG1 ILE A 89 -7.784 4.753 4.796 1.00 0.23 C ATOM 1301 CG2 ILE A 89 -7.762 4.158 7.243 1.00 0.28 C ATOM 1302 CD1 ILE A 89 -6.716 5.823 4.907 1.00 0.21 C ATOM 0 H ILE A 89 -8.580 2.405 4.559 1.00 0.31 H new ATOM 0 HA ILE A 89 -10.236 3.323 6.793 1.00 0.31 H new ATOM 0 HB ILE A 89 -9.074 5.550 6.304 1.00 0.27 H new ATOM 0 HG12 ILE A 89 -7.308 3.802 4.558 1.00 0.23 H new ATOM 0 HG13 ILE A 89 -8.444 4.997 3.963 1.00 0.23 H new ATOM 0 HG21 ILE A 89 -6.966 4.888 7.392 1.00 0.28 H new ATOM 0 HG22 ILE A 89 -8.374 4.099 8.143 1.00 0.28 H new ATOM 0 HG23 ILE A 89 -7.325 3.181 7.037 1.00 0.28 H new ATOM 0 HD11 ILE A 89 -6.162 5.883 3.970 1.00 0.21 H new ATOM 0 HD12 ILE A 89 -7.185 6.785 5.114 1.00 0.21 H new ATOM 0 HD13 ILE A 89 -6.032 5.571 5.717 1.00 0.21 H new ATOM 1314 N GLY A 90 -11.760 4.869 5.528 1.00 0.34 N ATOM 1315 CA GLY A 90 -12.755 5.602 4.776 1.00 0.37 C ATOM 1316 C GLY A 90 -12.409 7.071 4.675 1.00 0.51 C ATOM 1317 O GLY A 90 -11.312 7.485 5.062 1.00 0.79 O ATOM 0 H GLY A 90 -11.864 4.930 6.541 1.00 0.34 H new ATOM 0 HA2 GLY A 90 -12.840 5.178 3.775 1.00 0.37 H new ATOM 0 HA3 GLY A 90 -13.728 5.489 5.254 1.00 0.37 H new ATOM 1321 N GLY A 91 -13.335 7.857 4.150 1.00 0.60 N ATOM 1322 CA GLY A 91 -13.089 9.269 3.947 1.00 0.81 C ATOM 1323 C GLY A 91 -12.955 10.029 5.249 1.00 0.57 C ATOM 1324 O GLY A 91 -13.922 10.154 6.002 1.00 0.70 O ATOM 0 H GLY A 91 -14.260 7.540 3.859 1.00 0.60 H new ATOM 0 HA2 GLY A 91 -12.178 9.395 3.362 1.00 0.81 H new ATOM 0 HA3 GLY A 91 -13.905 9.696 3.363 1.00 0.81 H new ATOM 1328 N GLY A 92 -11.757 10.529 5.520 1.00 0.54 N ATOM 1329 CA GLY A 92 -11.535 11.301 6.725 1.00 0.56 C ATOM 1330 C GLY A 92 -10.557 10.636 7.668 1.00 0.52 C ATOM 1331 O GLY A 92 -10.129 11.240 8.651 1.00 0.80 O ATOM 0 H GLY A 92 -10.935 10.413 4.927 1.00 0.54 H new ATOM 0 HA2 GLY A 92 -11.161 12.289 6.456 1.00 0.56 H new ATOM 0 HA3 GLY A 92 -12.485 11.449 7.238 1.00 0.56 H new ATOM 1335 N GLU A 93 -10.195 9.396 7.375 1.00 0.34 N ATOM 1336 CA GLU A 93 -9.266 8.663 8.222 1.00 0.27 C ATOM 1337 C GLU A 93 -7.901 8.534 7.561 1.00 0.23 C ATOM 1338 O GLU A 93 -7.779 8.617 6.334 1.00 0.29 O ATOM 1339 CB GLU A 93 -9.818 7.278 8.559 1.00 0.30 C ATOM 1340 CG GLU A 93 -10.911 7.295 9.612 1.00 0.38 C ATOM 1341 CD GLU A 93 -10.447 7.908 10.917 1.00 1.32 C ATOM 1342 OE1 GLU A 93 -9.478 7.388 11.509 1.00 1.33 O ATOM 1343 OE2 GLU A 93 -11.056 8.906 11.363 1.00 2.34 O1- ATOM 0 H GLU A 93 -10.528 8.878 6.562 1.00 0.34 H new ATOM 0 HA GLU A 93 -9.147 9.229 9.146 1.00 0.27 H new ATOM 0 HB2 GLU A 93 -10.209 6.822 7.650 1.00 0.30 H new ATOM 0 HB3 GLU A 93 -9.001 6.646 8.907 1.00 0.30 H new ATOM 0 HG2 GLU A 93 -11.766 7.855 9.235 1.00 0.38 H new ATOM 0 HG3 GLU A 93 -11.252 6.276 9.794 1.00 0.38 H new ATOM 1350 N GLU A 94 -6.881 8.348 8.389 1.00 0.21 N ATOM 1351 CA GLU A 94 -5.516 8.161 7.916 1.00 0.21 C ATOM 1352 C GLU A 94 -4.960 6.845 8.456 1.00 0.22 C ATOM 1353 O GLU A 94 -5.439 6.331 9.471 1.00 0.28 O ATOM 1354 CB GLU A 94 -4.607 9.317 8.369 1.00 0.25 C ATOM 1355 CG GLU A 94 -5.006 10.694 7.853 1.00 0.83 C ATOM 1356 CD GLU A 94 -6.155 11.312 8.624 1.00 1.27 C ATOM 1357 OE1 GLU A 94 -6.121 11.291 9.872 1.00 1.86 O ATOM 1358 OE2 GLU A 94 -7.083 11.850 7.986 1.00 1.67 O1- ATOM 0 H GLU A 94 -6.976 8.323 9.404 1.00 0.21 H new ATOM 0 HA GLU A 94 -5.536 8.141 6.826 1.00 0.21 H new ATOM 0 HB2 GLU A 94 -4.595 9.344 9.459 1.00 0.25 H new ATOM 0 HB3 GLU A 94 -3.588 9.106 8.045 1.00 0.25 H new ATOM 0 HG2 GLU A 94 -4.143 11.358 7.905 1.00 0.83 H new ATOM 0 HG3 GLU A 94 -5.284 10.614 6.802 1.00 0.83 H new ATOM 1365 N SER A 95 -3.961 6.303 7.774 1.00 0.22 N ATOM 1366 CA SER A 95 -3.293 5.086 8.222 1.00 0.27 C ATOM 1367 C SER A 95 -1.861 5.060 7.697 1.00 0.23 C ATOM 1368 O SER A 95 -1.605 5.471 6.566 1.00 0.29 O ATOM 1369 CB SER A 95 -4.067 3.847 7.750 1.00 0.37 C ATOM 1370 OG SER A 95 -3.458 2.644 8.197 1.00 1.35 O ATOM 0 H SER A 95 -3.593 6.688 6.904 1.00 0.22 H new ATOM 0 HA SER A 95 -3.266 5.074 9.312 1.00 0.27 H new ATOM 0 HB2 SER A 95 -5.091 3.895 8.120 1.00 0.37 H new ATOM 0 HB3 SER A 95 -4.121 3.845 6.661 1.00 0.37 H new ATOM 0 HG SER A 95 -3.430 2.636 9.177 1.00 1.35 H new ATOM 1376 N SER A 96 -0.932 4.589 8.517 1.00 0.28 N ATOM 1377 CA SER A 96 0.474 4.575 8.143 1.00 0.25 C ATOM 1378 C SER A 96 1.085 3.195 8.364 1.00 0.27 C ATOM 1379 O SER A 96 0.530 2.368 9.089 1.00 0.35 O ATOM 1380 CB SER A 96 1.241 5.621 8.957 1.00 0.29 C ATOM 1381 OG SER A 96 0.669 6.908 8.800 1.00 1.00 O ATOM 0 H SER A 96 -1.127 4.212 9.445 1.00 0.28 H new ATOM 0 HA SER A 96 0.548 4.816 7.083 1.00 0.25 H new ATOM 0 HB2 SER A 96 1.235 5.343 10.011 1.00 0.29 H new ATOM 0 HB3 SER A 96 2.283 5.641 8.639 1.00 0.29 H new ATOM 0 HG SER A 96 1.327 7.511 8.395 1.00 1.00 H new ATOM 1387 N LEU A 97 2.218 2.952 7.724 1.00 0.22 N ATOM 1388 CA LEU A 97 2.955 1.711 7.901 1.00 0.25 C ATOM 1389 C LEU A 97 4.450 1.989 7.873 1.00 0.24 C ATOM 1390 O LEU A 97 4.883 3.024 7.364 1.00 0.21 O ATOM 1391 CB LEU A 97 2.574 0.698 6.807 1.00 0.26 C ATOM 1392 CG LEU A 97 2.821 1.147 5.353 1.00 0.23 C ATOM 1393 CD1 LEU A 97 4.280 0.968 4.950 1.00 0.23 C ATOM 1394 CD2 LEU A 97 1.926 0.381 4.395 1.00 0.25 C ATOM 0 H LEU A 97 2.650 3.605 7.071 1.00 0.22 H new ATOM 0 HA LEU A 97 2.695 1.281 8.868 1.00 0.25 H new ATOM 0 HB2 LEU A 97 3.132 -0.222 6.982 1.00 0.26 H new ATOM 0 HB3 LEU A 97 1.517 0.456 6.917 1.00 0.26 H new ATOM 0 HG LEU A 97 2.580 2.209 5.297 1.00 0.23 H new ATOM 0 HD11 LEU A 97 4.415 1.295 3.919 1.00 0.23 H new ATOM 0 HD12 LEU A 97 4.914 1.564 5.606 1.00 0.23 H new ATOM 0 HD13 LEU A 97 4.555 -0.083 5.036 1.00 0.23 H new ATOM 0 HD21 LEU A 97 2.117 0.713 3.375 1.00 0.25 H new ATOM 0 HD22 LEU A 97 2.136 -0.686 4.474 1.00 0.25 H new ATOM 0 HD23 LEU A 97 0.882 0.565 4.647 1.00 0.25 H new ATOM 1406 N THR A 98 5.230 1.071 8.419 1.00 0.31 N ATOM 1407 CA THR A 98 6.676 1.164 8.350 1.00 0.31 C ATOM 1408 C THR A 98 7.265 -0.134 7.823 1.00 0.32 C ATOM 1409 O THR A 98 7.009 -1.212 8.367 1.00 0.41 O ATOM 1410 CB THR A 98 7.298 1.482 9.723 1.00 0.37 C ATOM 1411 OG1 THR A 98 6.726 0.643 10.736 1.00 1.14 O ATOM 1412 CG2 THR A 98 7.100 2.943 10.090 1.00 0.79 C ATOM 0 H THR A 98 4.883 0.251 8.916 1.00 0.31 H new ATOM 0 HA THR A 98 6.912 1.982 7.670 1.00 0.31 H new ATOM 0 HB THR A 98 8.368 1.287 9.658 1.00 0.37 H new ATOM 0 HG1 THR A 98 7.439 0.287 11.307 1.00 1.14 H new ATOM 0 HG21 THR A 98 7.549 3.138 11.064 1.00 0.79 H new ATOM 0 HG22 THR A 98 7.574 3.574 9.339 1.00 0.79 H new ATOM 0 HG23 THR A 98 6.034 3.167 10.131 1.00 0.79 H new ATOM 1420 N LEU A 99 8.040 -0.033 6.760 1.00 0.30 N ATOM 1421 CA LEU A 99 8.674 -1.200 6.167 1.00 0.34 C ATOM 1422 C LEU A 99 10.183 -1.022 6.169 1.00 0.32 C ATOM 1423 O LEU A 99 10.678 0.108 6.198 1.00 0.29 O ATOM 1424 CB LEU A 99 8.147 -1.424 4.738 1.00 0.37 C ATOM 1425 CG LEU A 99 8.443 -0.309 3.724 1.00 0.37 C ATOM 1426 CD1 LEU A 99 9.766 -0.557 3.009 1.00 0.42 C ATOM 1427 CD2 LEU A 99 7.312 -0.191 2.715 1.00 0.49 C ATOM 0 H LEU A 99 8.247 0.846 6.287 1.00 0.30 H new ATOM 0 HA LEU A 99 8.429 -2.082 6.759 1.00 0.34 H new ATOM 0 HB2 LEU A 99 8.571 -2.354 4.358 1.00 0.37 H new ATOM 0 HB3 LEU A 99 7.067 -1.563 4.789 1.00 0.37 H new ATOM 0 HG LEU A 99 8.523 0.630 4.271 1.00 0.37 H new ATOM 0 HD11 LEU A 99 9.951 0.247 2.297 1.00 0.42 H new ATOM 0 HD12 LEU A 99 10.574 -0.588 3.740 1.00 0.42 H new ATOM 0 HD13 LEU A 99 9.720 -1.508 2.478 1.00 0.42 H new ATOM 0 HD21 LEU A 99 7.539 0.604 2.005 1.00 0.49 H new ATOM 0 HD22 LEU A 99 7.201 -1.134 2.180 1.00 0.49 H new ATOM 0 HD23 LEU A 99 6.383 0.042 3.235 1.00 0.49 H new ATOM 1439 N ASP A 100 10.910 -2.130 6.158 1.00 0.38 N ATOM 1440 CA ASP A 100 12.360 -2.073 6.117 1.00 0.40 C ATOM 1441 C ASP A 100 12.845 -2.200 4.675 1.00 0.38 C ATOM 1442 O ASP A 100 12.344 -3.029 3.911 1.00 0.42 O ATOM 1443 CB ASP A 100 12.986 -3.170 6.994 1.00 0.50 C ATOM 1444 CG ASP A 100 12.750 -4.573 6.474 1.00 1.26 C ATOM 1445 OD1 ASP A 100 13.546 -5.045 5.638 1.00 2.08 O1- ATOM 1446 OD2 ASP A 100 11.777 -5.217 6.919 1.00 1.72 O ATOM 0 H ASP A 100 10.521 -3.073 6.177 1.00 0.38 H new ATOM 0 HA ASP A 100 12.676 -1.109 6.516 1.00 0.40 H new ATOM 0 HB2 ASP A 100 14.059 -2.995 7.068 1.00 0.50 H new ATOM 0 HB3 ASP A 100 12.580 -3.093 8.003 1.00 0.50 H new ATOM 1451 N PRO A 101 13.812 -1.357 4.271 1.00 0.38 N ATOM 1452 CA PRO A 101 14.353 -1.363 2.906 1.00 0.41 C ATOM 1453 C PRO A 101 15.131 -2.635 2.582 1.00 0.39 C ATOM 1454 O PRO A 101 15.456 -2.897 1.422 1.00 0.43 O ATOM 1455 CB PRO A 101 15.299 -0.155 2.873 1.00 0.46 C ATOM 1456 CG PRO A 101 14.964 0.654 4.076 1.00 0.53 C ATOM 1457 CD PRO A 101 14.442 -0.313 5.098 1.00 0.43 C ATOM 0 HA PRO A 101 13.551 -1.318 2.169 1.00 0.41 H new ATOM 0 HB2 PRO A 101 16.341 -0.474 2.894 1.00 0.46 H new ATOM 0 HB3 PRO A 101 15.161 0.425 1.961 1.00 0.46 H new ATOM 0 HG2 PRO A 101 15.843 1.179 4.450 1.00 0.53 H new ATOM 0 HG3 PRO A 101 14.217 1.412 3.840 1.00 0.53 H new ATOM 0 HD2 PRO A 101 15.242 -0.717 5.718 1.00 0.43 H new ATOM 0 HD3 PRO A 101 13.725 0.158 5.770 1.00 0.43 H new ATOM 1465 N ALA A 102 15.429 -3.421 3.604 1.00 0.42 N ATOM 1466 CA ALA A 102 16.183 -4.652 3.430 1.00 0.48 C ATOM 1467 C ALA A 102 15.348 -5.696 2.702 1.00 0.46 C ATOM 1468 O ALA A 102 15.865 -6.459 1.886 1.00 0.49 O ATOM 1469 CB ALA A 102 16.647 -5.183 4.776 1.00 0.62 C ATOM 0 H ALA A 102 15.158 -3.227 4.568 1.00 0.42 H new ATOM 0 HA ALA A 102 17.061 -4.434 2.822 1.00 0.48 H new ATOM 0 HB1 ALA A 102 17.210 -6.105 4.629 1.00 0.62 H new ATOM 0 HB2 ALA A 102 17.284 -4.442 5.260 1.00 0.62 H new ATOM 0 HB3 ALA A 102 15.781 -5.384 5.406 1.00 0.62 H new ATOM 1475 N LYS A 103 14.055 -5.717 2.988 1.00 0.47 N ATOM 1476 CA LYS A 103 13.145 -6.657 2.352 1.00 0.52 C ATOM 1477 C LYS A 103 13.002 -6.349 0.862 1.00 0.52 C ATOM 1478 O LYS A 103 12.813 -7.249 0.047 1.00 0.69 O ATOM 1479 CB LYS A 103 11.775 -6.616 3.036 1.00 0.60 C ATOM 1480 CG LYS A 103 10.786 -7.650 2.514 1.00 1.28 C ATOM 1481 CD LYS A 103 11.220 -9.067 2.858 1.00 1.53 C ATOM 1482 CE LYS A 103 10.188 -10.095 2.410 1.00 2.13 C ATOM 1483 NZ LYS A 103 10.139 -10.245 0.930 1.00 2.92 N1+ ATOM 0 H LYS A 103 13.611 -5.091 3.660 1.00 0.47 H new ATOM 0 HA LYS A 103 13.560 -7.659 2.457 1.00 0.52 H new ATOM 0 HB2 LYS A 103 11.911 -6.768 4.107 1.00 0.60 H new ATOM 0 HB3 LYS A 103 11.346 -5.622 2.907 1.00 0.60 H new ATOM 0 HG2 LYS A 103 9.801 -7.458 2.939 1.00 1.28 H new ATOM 0 HG3 LYS A 103 10.692 -7.550 1.433 1.00 1.28 H new ATOM 0 HD2 LYS A 103 12.177 -9.280 2.382 1.00 1.53 H new ATOM 0 HD3 LYS A 103 11.373 -9.150 3.934 1.00 1.53 H new ATOM 0 HE2 LYS A 103 10.420 -11.059 2.862 1.00 2.13 H new ATOM 0 HE3 LYS A 103 9.204 -9.800 2.775 1.00 2.13 H new ATOM 0 HZ1 LYS A 103 9.186 -10.545 0.643 1.00 2.92 H new ATOM 0 HZ2 LYS A 103 10.365 -9.335 0.481 1.00 2.92 H new ATOM 0 HZ3 LYS A 103 10.832 -10.960 0.630 1.00 2.92 H new ATOM 1497 N LEU A 104 13.110 -5.075 0.508 1.00 0.43 N ATOM 1498 CA LEU A 104 12.960 -4.659 -0.884 1.00 0.44 C ATOM 1499 C LEU A 104 14.255 -4.858 -1.655 1.00 0.47 C ATOM 1500 O LEU A 104 14.257 -4.899 -2.886 1.00 0.51 O ATOM 1501 CB LEU A 104 12.506 -3.198 -0.981 1.00 0.43 C ATOM 1502 CG LEU A 104 10.988 -2.962 -0.888 1.00 0.70 C ATOM 1503 CD1 LEU A 104 10.420 -3.507 0.415 1.00 1.22 C ATOM 1504 CD2 LEU A 104 10.673 -1.481 -1.020 1.00 1.30 C ATOM 0 H LEU A 104 13.300 -4.314 1.160 1.00 0.43 H new ATOM 0 HA LEU A 104 12.190 -5.287 -1.331 1.00 0.44 H new ATOM 0 HB2 LEU A 104 12.992 -2.632 -0.186 1.00 0.43 H new ATOM 0 HB3 LEU A 104 12.861 -2.789 -1.927 1.00 0.43 H new ATOM 0 HG LEU A 104 10.517 -3.500 -1.711 1.00 0.70 H new ATOM 0 HD11 LEU A 104 9.346 -3.324 0.449 1.00 1.22 H new ATOM 0 HD12 LEU A 104 10.607 -4.579 0.473 1.00 1.22 H new ATOM 0 HD13 LEU A 104 10.899 -3.009 1.258 1.00 1.22 H new ATOM 0 HD21 LEU A 104 9.596 -1.331 -0.952 1.00 1.30 H new ATOM 0 HD22 LEU A 104 11.167 -0.931 -0.219 1.00 1.30 H new ATOM 0 HD23 LEU A 104 11.030 -1.118 -1.984 1.00 1.30 H new ATOM 1516 N ALA A 105 15.351 -5.002 -0.926 1.00 0.55 N ATOM 1517 CA ALA A 105 16.654 -5.241 -1.530 1.00 0.63 C ATOM 1518 C ALA A 105 16.786 -6.699 -1.953 1.00 0.72 C ATOM 1519 O ALA A 105 17.655 -7.424 -1.462 1.00 1.08 O ATOM 1520 CB ALA A 105 17.767 -4.864 -0.562 1.00 0.73 C ATOM 0 H ALA A 105 15.364 -4.957 0.093 1.00 0.55 H new ATOM 0 HA ALA A 105 16.743 -4.615 -2.418 1.00 0.63 H new ATOM 0 HB1 ALA A 105 18.734 -5.049 -1.030 1.00 0.73 H new ATOM 0 HB2 ALA A 105 17.684 -3.808 -0.306 1.00 0.73 H new ATOM 0 HB3 ALA A 105 17.681 -5.465 0.343 1.00 0.73 H new ATOM 1526 N ASP A 106 15.911 -7.125 -2.855 1.00 0.69 N ATOM 1527 CA ASP A 106 15.892 -8.511 -3.306 1.00 0.81 C ATOM 1528 C ASP A 106 15.012 -8.694 -4.540 1.00 0.82 C ATOM 1529 O ASP A 106 15.315 -9.517 -5.406 1.00 1.27 O ATOM 1530 CB ASP A 106 15.404 -9.427 -2.179 1.00 1.07 C ATOM 1531 CG ASP A 106 15.219 -10.864 -2.626 1.00 1.45 C ATOM 1532 OD1 ASP A 106 16.219 -11.524 -2.971 1.00 1.96 O ATOM 1533 OD2 ASP A 106 14.066 -11.347 -2.623 1.00 2.04 O1- ATOM 0 H ASP A 106 15.205 -6.531 -3.289 1.00 0.69 H new ATOM 0 HA ASP A 106 16.912 -8.781 -3.580 1.00 0.81 H new ATOM 0 HB2 ASP A 106 16.119 -9.397 -1.357 1.00 1.07 H new ATOM 0 HB3 ASP A 106 14.458 -9.047 -1.793 1.00 1.07 H new ATOM 1538 N GLY A 107 13.930 -7.934 -4.634 1.00 0.61 N ATOM 1539 CA GLY A 107 13.011 -8.129 -5.736 1.00 0.74 C ATOM 1540 C GLY A 107 12.332 -6.859 -6.194 1.00 0.60 C ATOM 1541 O GLY A 107 12.657 -5.765 -5.729 1.00 0.52 O ATOM 0 H GLY A 107 13.675 -7.196 -3.977 1.00 0.61 H new ATOM 0 HA2 GLY A 107 13.552 -8.564 -6.576 1.00 0.74 H new ATOM 0 HA3 GLY A 107 12.250 -8.851 -5.439 1.00 0.74 H new ATOM 1545 N ASP A 108 11.389 -7.019 -7.113 1.00 0.64 N ATOM 1546 CA ASP A 108 10.613 -5.906 -7.644 1.00 0.59 C ATOM 1547 C ASP A 108 9.300 -5.790 -6.890 1.00 0.43 C ATOM 1548 O ASP A 108 8.486 -6.716 -6.892 1.00 0.38 O ATOM 1549 CB ASP A 108 10.340 -6.108 -9.135 1.00 0.73 C ATOM 1550 CG ASP A 108 9.573 -4.955 -9.749 1.00 1.22 C ATOM 1551 OD1 ASP A 108 10.216 -3.984 -10.206 1.00 1.56 O ATOM 1552 OD2 ASP A 108 8.326 -5.012 -9.795 1.00 2.02 O1- ATOM 0 H ASP A 108 11.140 -7.924 -7.512 1.00 0.64 H new ATOM 0 HA ASP A 108 11.185 -4.987 -7.516 1.00 0.59 H new ATOM 0 HB2 ASP A 108 11.287 -6.230 -9.661 1.00 0.73 H new ATOM 0 HB3 ASP A 108 9.776 -7.030 -9.276 1.00 0.73 H new ATOM 1557 N TYR A 109 9.116 -4.674 -6.214 1.00 0.39 N ATOM 1558 CA TYR A 109 7.942 -4.473 -5.386 1.00 0.32 C ATOM 1559 C TYR A 109 6.963 -3.489 -6.012 1.00 0.30 C ATOM 1560 O TYR A 109 7.341 -2.629 -6.813 1.00 0.35 O ATOM 1561 CB TYR A 109 8.370 -4.004 -3.994 1.00 0.35 C ATOM 1562 CG TYR A 109 8.956 -5.112 -3.154 1.00 0.31 C ATOM 1563 CD1 TYR A 109 10.232 -5.588 -3.404 1.00 0.37 C ATOM 1564 CD2 TYR A 109 8.244 -5.666 -2.098 1.00 0.39 C ATOM 1565 CE1 TYR A 109 10.782 -6.587 -2.631 1.00 0.39 C ATOM 1566 CE2 TYR A 109 8.788 -6.668 -1.321 1.00 0.39 C ATOM 1567 CZ TYR A 109 10.007 -7.176 -1.625 1.00 0.34 C ATOM 1568 OH TYR A 109 10.612 -8.119 -0.818 1.00 0.40 O ATOM 0 H TYR A 109 9.767 -3.889 -6.221 1.00 0.39 H new ATOM 0 HA TYR A 109 7.420 -5.426 -5.302 1.00 0.32 H new ATOM 0 HB2 TYR A 109 9.104 -3.205 -4.096 1.00 0.35 H new ATOM 0 HB3 TYR A 109 7.508 -3.581 -3.478 1.00 0.35 H new ATOM 0 HD1 TYR A 109 10.805 -5.169 -4.218 1.00 0.37 H new ATOM 0 HD2 TYR A 109 7.249 -5.307 -1.882 1.00 0.39 H new ATOM 0 HE1 TYR A 109 11.798 -6.912 -2.799 1.00 0.39 H new ATOM 0 HE2 TYR A 109 8.242 -7.048 -0.470 1.00 0.39 H new ATOM 0 HH TYR A 109 11.586 -8.024 -0.878 1.00 0.40 H new ATOM 1578 N LYS A 110 5.699 -3.629 -5.643 1.00 0.28 N ATOM 1579 CA LYS A 110 4.664 -2.714 -6.077 1.00 0.29 C ATOM 1580 C LYS A 110 3.681 -2.484 -4.934 1.00 0.22 C ATOM 1581 O LYS A 110 3.551 -3.322 -4.041 1.00 0.25 O ATOM 1582 CB LYS A 110 3.940 -3.267 -7.316 1.00 0.39 C ATOM 1583 CG LYS A 110 3.265 -4.609 -7.085 1.00 0.62 C ATOM 1584 CD LYS A 110 2.580 -5.144 -8.342 1.00 0.67 C ATOM 1585 CE LYS A 110 1.343 -4.337 -8.732 1.00 1.21 C ATOM 1586 NZ LYS A 110 1.671 -3.163 -9.586 1.00 1.53 N1+ ATOM 0 H LYS A 110 5.366 -4.379 -5.036 1.00 0.28 H new ATOM 0 HA LYS A 110 5.118 -1.762 -6.353 1.00 0.29 H new ATOM 0 HB2 LYS A 110 3.190 -2.545 -7.639 1.00 0.39 H new ATOM 0 HB3 LYS A 110 4.658 -3.367 -8.130 1.00 0.39 H new ATOM 0 HG2 LYS A 110 4.007 -5.331 -6.744 1.00 0.62 H new ATOM 0 HG3 LYS A 110 2.528 -4.509 -6.288 1.00 0.62 H new ATOM 0 HD2 LYS A 110 3.290 -5.134 -9.169 1.00 0.67 H new ATOM 0 HD3 LYS A 110 2.294 -6.183 -8.180 1.00 0.67 H new ATOM 0 HE2 LYS A 110 0.644 -4.984 -9.263 1.00 1.21 H new ATOM 0 HE3 LYS A 110 0.837 -3.995 -7.829 1.00 1.21 H new ATOM 0 HZ1 LYS A 110 0.852 -2.928 -10.182 1.00 1.53 H new ATOM 0 HZ2 LYS A 110 1.905 -2.349 -8.982 1.00 1.53 H new ATOM 0 HZ3 LYS A 110 2.485 -3.391 -10.191 1.00 1.53 H new ATOM 1600 N PHE A 111 3.006 -1.346 -4.949 1.00 0.20 N ATOM 1601 CA PHE A 111 2.036 -1.030 -3.908 1.00 0.19 C ATOM 1602 C PHE A 111 0.652 -0.947 -4.521 1.00 0.17 C ATOM 1603 O PHE A 111 0.521 -0.666 -5.713 1.00 0.21 O ATOM 1604 CB PHE A 111 2.384 0.284 -3.192 1.00 0.22 C ATOM 1605 CG PHE A 111 2.236 1.523 -4.034 1.00 0.20 C ATOM 1606 CD1 PHE A 111 3.279 1.970 -4.825 1.00 0.19 C ATOM 1607 CD2 PHE A 111 1.051 2.246 -4.025 1.00 0.22 C ATOM 1608 CE1 PHE A 111 3.145 3.110 -5.592 1.00 0.20 C ATOM 1609 CE2 PHE A 111 0.912 3.388 -4.788 1.00 0.23 C ATOM 1610 CZ PHE A 111 1.960 3.820 -5.573 1.00 0.21 C ATOM 0 H PHE A 111 3.110 -0.628 -5.666 1.00 0.20 H new ATOM 0 HA PHE A 111 2.060 -1.823 -3.161 1.00 0.19 H new ATOM 0 HB2 PHE A 111 1.747 0.382 -2.313 1.00 0.22 H new ATOM 0 HB3 PHE A 111 3.412 0.225 -2.836 1.00 0.22 H new ATOM 0 HD1 PHE A 111 4.209 1.421 -4.843 1.00 0.19 H new ATOM 0 HD2 PHE A 111 0.227 1.911 -3.413 1.00 0.22 H new ATOM 0 HE1 PHE A 111 3.967 3.447 -6.207 1.00 0.20 H new ATOM 0 HE2 PHE A 111 -0.015 3.942 -4.770 1.00 0.23 H new ATOM 0 HZ PHE A 111 1.855 4.712 -6.172 1.00 0.21 H new ATOM 1620 N ALA A 112 -0.376 -1.199 -3.723 1.00 0.14 N ATOM 1621 CA ALA A 112 -1.734 -1.197 -4.240 1.00 0.15 C ATOM 1622 C ALA A 112 -2.776 -1.148 -3.139 1.00 0.15 C ATOM 1623 O ALA A 112 -2.472 -1.340 -1.961 1.00 0.17 O ATOM 1624 CB ALA A 112 -1.965 -2.435 -5.090 1.00 0.19 C ATOM 0 H ALA A 112 -0.296 -1.405 -2.727 1.00 0.14 H new ATOM 0 HA ALA A 112 -1.844 -0.295 -4.841 1.00 0.15 H new ATOM 0 HB1 ALA A 112 -2.985 -2.427 -5.474 1.00 0.19 H new ATOM 0 HB2 ALA A 112 -1.263 -2.440 -5.924 1.00 0.19 H new ATOM 0 HB3 ALA A 112 -1.813 -3.327 -4.482 1.00 0.19 H new ATOM 1630 N CYS A 113 -4.002 -0.877 -3.557 1.00 0.15 N ATOM 1631 CA CYS A 113 -5.168 -0.969 -2.699 1.00 0.14 C ATOM 1632 C CYS A 113 -5.819 -2.333 -2.919 1.00 0.14 C ATOM 1633 O CYS A 113 -6.135 -2.690 -4.052 1.00 0.16 O ATOM 1634 CB CYS A 113 -6.152 0.158 -3.041 1.00 0.14 C ATOM 1635 SG CYS A 113 -7.593 0.257 -1.961 1.00 0.13 S ATOM 0 H CYS A 113 -4.216 -0.584 -4.511 1.00 0.15 H new ATOM 0 HA CYS A 113 -4.880 -0.865 -1.653 1.00 0.14 H new ATOM 0 HB2 CYS A 113 -5.621 1.109 -3.003 1.00 0.14 H new ATOM 0 HB3 CYS A 113 -6.493 0.024 -4.068 1.00 0.14 H new ATOM 0 HG CYS A 113 -8.652 0.509 -2.672 1.00 0.13 H new ATOM 1640 N THR A 114 -6.002 -3.100 -1.854 1.00 0.15 N ATOM 1641 CA THR A 114 -6.499 -4.467 -1.987 1.00 0.17 C ATOM 1642 C THR A 114 -8.017 -4.546 -1.859 1.00 0.16 C ATOM 1643 O THR A 114 -8.582 -5.638 -1.748 1.00 0.21 O ATOM 1644 CB THR A 114 -5.850 -5.410 -0.954 1.00 0.21 C ATOM 1645 OG1 THR A 114 -6.042 -4.903 0.372 1.00 0.22 O ATOM 1646 CG2 THR A 114 -4.363 -5.577 -1.223 1.00 0.24 C ATOM 0 H THR A 114 -5.817 -2.805 -0.895 1.00 0.15 H new ATOM 0 HA THR A 114 -6.221 -4.791 -2.990 1.00 0.17 H new ATOM 0 HB THR A 114 -6.332 -6.384 -1.044 1.00 0.21 H new ATOM 0 HG1 THR A 114 -6.232 -5.646 0.982 1.00 0.22 H new ATOM 0 HG21 THR A 114 -3.932 -6.247 -0.479 1.00 0.24 H new ATOM 0 HG22 THR A 114 -4.218 -5.998 -2.218 1.00 0.24 H new ATOM 0 HG23 THR A 114 -3.871 -4.606 -1.165 1.00 0.24 H new ATOM 1654 N PHE A 115 -8.677 -3.394 -1.878 1.00 0.14 N ATOM 1655 CA PHE A 115 -10.134 -3.348 -1.830 1.00 0.17 C ATOM 1656 C PHE A 115 -10.704 -4.017 -3.084 1.00 0.22 C ATOM 1657 O PHE A 115 -10.216 -3.780 -4.189 1.00 0.23 O ATOM 1658 CB PHE A 115 -10.609 -1.891 -1.729 1.00 0.15 C ATOM 1659 CG PHE A 115 -12.075 -1.736 -1.418 1.00 0.17 C ATOM 1660 CD1 PHE A 115 -12.529 -1.731 -0.108 1.00 0.17 C ATOM 1661 CD2 PHE A 115 -13.000 -1.608 -2.440 1.00 0.23 C ATOM 1662 CE1 PHE A 115 -13.875 -1.603 0.174 1.00 0.20 C ATOM 1663 CE2 PHE A 115 -14.346 -1.478 -2.165 1.00 0.26 C ATOM 1664 CZ PHE A 115 -14.775 -1.425 -0.834 1.00 0.24 C ATOM 0 H PHE A 115 -8.227 -2.480 -1.926 1.00 0.14 H new ATOM 0 HA PHE A 115 -10.489 -3.885 -0.951 1.00 0.17 H new ATOM 0 HB2 PHE A 115 -10.030 -1.385 -0.956 1.00 0.15 H new ATOM 0 HB3 PHE A 115 -10.394 -1.385 -2.670 1.00 0.15 H new ATOM 0 HD1 PHE A 115 -11.821 -1.828 0.702 1.00 0.17 H new ATOM 0 HD2 PHE A 115 -12.664 -1.610 -3.466 1.00 0.23 H new ATOM 0 HE1 PHE A 115 -14.216 -1.644 1.198 1.00 0.20 H new ATOM 0 HE2 PHE A 115 -15.063 -1.418 -2.971 1.00 0.26 H new ATOM 0 HZ PHE A 115 -15.815 -1.244 -0.606 1.00 0.24 H new ATOM 1674 N PRO A 116 -11.722 -4.886 -2.922 1.00 0.30 N ATOM 1675 CA PRO A 116 -12.304 -5.659 -4.032 1.00 0.37 C ATOM 1676 C PRO A 116 -12.692 -4.798 -5.229 1.00 0.31 C ATOM 1677 O PRO A 116 -13.669 -4.048 -5.182 1.00 0.30 O ATOM 1678 CB PRO A 116 -13.554 -6.288 -3.414 1.00 0.46 C ATOM 1679 CG PRO A 116 -13.243 -6.384 -1.965 1.00 0.49 C ATOM 1680 CD PRO A 116 -12.388 -5.189 -1.642 1.00 0.37 C ATOM 0 HA PRO A 116 -11.587 -6.378 -4.427 1.00 0.37 H new ATOM 0 HB2 PRO A 116 -14.437 -5.673 -3.591 1.00 0.46 H new ATOM 0 HB3 PRO A 116 -13.758 -7.269 -3.842 1.00 0.46 H new ATOM 0 HG2 PRO A 116 -14.156 -6.382 -1.369 1.00 0.49 H new ATOM 0 HG3 PRO A 116 -12.717 -7.312 -1.740 1.00 0.49 H new ATOM 0 HD2 PRO A 116 -12.988 -4.349 -1.293 1.00 0.37 H new ATOM 0 HD3 PRO A 116 -11.666 -5.413 -0.857 1.00 0.37 H new ATOM 1688 N GLY A 117 -11.919 -4.917 -6.297 1.00 0.34 N ATOM 1689 CA GLY A 117 -12.194 -4.171 -7.505 1.00 0.33 C ATOM 1690 C GLY A 117 -11.223 -3.027 -7.704 1.00 0.33 C ATOM 1691 O GLY A 117 -10.971 -2.607 -8.834 1.00 0.50 O ATOM 0 H GLY A 117 -11.100 -5.522 -6.348 1.00 0.34 H new ATOM 0 HA2 GLY A 117 -12.144 -4.841 -8.363 1.00 0.33 H new ATOM 0 HA3 GLY A 117 -13.211 -3.780 -7.465 1.00 0.33 H new ATOM 1695 N HIS A 118 -10.660 -2.540 -6.608 1.00 0.24 N ATOM 1696 CA HIS A 118 -9.753 -1.397 -6.645 1.00 0.23 C ATOM 1697 C HIS A 118 -8.356 -1.816 -7.098 1.00 0.29 C ATOM 1698 O HIS A 118 -7.689 -1.083 -7.831 1.00 0.38 O ATOM 1699 CB HIS A 118 -9.658 -0.731 -5.265 1.00 0.20 C ATOM 1700 CG HIS A 118 -10.868 0.066 -4.856 1.00 0.16 C ATOM 1701 ND1 HIS A 118 -10.815 0.916 -3.776 1.00 0.18 N ATOM 1702 CD2 HIS A 118 -12.109 0.117 -5.399 1.00 0.19 C ATOM 1703 CE1 HIS A 118 -12.014 1.460 -3.682 1.00 0.20 C ATOM 1704 NE2 HIS A 118 -12.837 1.006 -4.645 1.00 0.18 N ATOM 0 H HIS A 118 -10.816 -2.920 -5.674 1.00 0.24 H new ATOM 0 HA HIS A 118 -10.159 -0.684 -7.363 1.00 0.23 H new ATOM 0 HB2 HIS A 118 -9.482 -1.504 -4.517 1.00 0.20 H new ATOM 0 HB3 HIS A 118 -8.789 -0.073 -5.255 1.00 0.20 H new ATOM 0 HD2 HIS A 118 -12.459 -0.435 -6.259 1.00 0.19 H new ATOM 0 HE1 HIS A 118 -12.299 2.179 -2.928 1.00 0.20 H new ATOM 0 HE2 HIS A 118 -13.812 1.270 -4.788 1.00 0.18 H new ATOM 1712 N GLY A 119 -7.937 -3.010 -6.682 1.00 0.33 N ATOM 1713 CA GLY A 119 -6.569 -3.464 -6.904 1.00 0.42 C ATOM 1714 C GLY A 119 -6.148 -3.476 -8.361 1.00 0.49 C ATOM 1715 O GLY A 119 -4.978 -3.253 -8.673 1.00 0.61 O ATOM 0 H GLY A 119 -8.528 -3.680 -6.189 1.00 0.33 H new ATOM 0 HA2 GLY A 119 -5.889 -2.820 -6.346 1.00 0.42 H new ATOM 0 HA3 GLY A 119 -6.461 -4.470 -6.498 1.00 0.42 H new ATOM 1719 N ALA A 120 -7.100 -3.710 -9.252 1.00 0.53 N ATOM 1720 CA ALA A 120 -6.805 -3.826 -10.674 1.00 0.67 C ATOM 1721 C ALA A 120 -6.404 -2.483 -11.282 1.00 0.64 C ATOM 1722 O ALA A 120 -5.799 -2.436 -12.355 1.00 0.75 O ATOM 1723 CB ALA A 120 -8.005 -4.400 -11.406 1.00 0.83 C ATOM 0 H ALA A 120 -8.086 -3.824 -9.016 1.00 0.53 H new ATOM 0 HA ALA A 120 -5.956 -4.501 -10.786 1.00 0.67 H new ATOM 0 HB1 ALA A 120 -7.777 -4.484 -12.469 1.00 0.83 H new ATOM 0 HB2 ALA A 120 -8.237 -5.387 -11.006 1.00 0.83 H new ATOM 0 HB3 ALA A 120 -8.863 -3.742 -11.270 1.00 0.83 H new ATOM 1729 N LEU A 121 -6.731 -1.397 -10.595 1.00 0.56 N ATOM 1730 CA LEU A 121 -6.435 -0.061 -11.095 1.00 0.64 C ATOM 1731 C LEU A 121 -5.526 0.706 -10.135 1.00 0.51 C ATOM 1732 O LEU A 121 -4.623 1.429 -10.562 1.00 0.69 O ATOM 1733 CB LEU A 121 -7.734 0.725 -11.317 1.00 0.82 C ATOM 1734 CG LEU A 121 -7.546 2.169 -11.793 1.00 1.38 C ATOM 1735 CD1 LEU A 121 -7.078 2.202 -13.241 1.00 2.13 C ATOM 1736 CD2 LEU A 121 -8.834 2.962 -11.625 1.00 1.76 C ATOM 0 H LEU A 121 -7.201 -1.415 -9.690 1.00 0.56 H new ATOM 0 HA LEU A 121 -5.912 -0.173 -12.045 1.00 0.64 H new ATOM 0 HB2 LEU A 121 -8.341 0.193 -12.050 1.00 0.82 H new ATOM 0 HB3 LEU A 121 -8.297 0.737 -10.384 1.00 0.82 H new ATOM 0 HG LEU A 121 -6.777 2.634 -11.176 1.00 1.38 H new ATOM 0 HD11 LEU A 121 -6.951 3.237 -13.559 1.00 2.13 H new ATOM 0 HD12 LEU A 121 -6.127 1.676 -13.328 1.00 2.13 H new ATOM 0 HD13 LEU A 121 -7.820 1.717 -13.874 1.00 2.13 H new ATOM 0 HD21 LEU A 121 -8.679 3.985 -11.969 1.00 1.76 H new ATOM 0 HD22 LEU A 121 -9.626 2.498 -12.212 1.00 1.76 H new ATOM 0 HD23 LEU A 121 -9.120 2.972 -10.573 1.00 1.76 H new ATOM 1748 N MET A 122 -5.758 0.539 -8.840 1.00 0.34 N ATOM 1749 CA MET A 122 -5.041 1.309 -7.834 1.00 0.22 C ATOM 1750 C MET A 122 -3.778 0.585 -7.403 1.00 0.17 C ATOM 1751 O MET A 122 -3.706 0.038 -6.302 1.00 0.21 O ATOM 1752 CB MET A 122 -5.932 1.570 -6.613 1.00 0.27 C ATOM 1753 CG MET A 122 -7.308 2.094 -6.974 1.00 0.65 C ATOM 1754 SD MET A 122 -8.275 2.614 -5.548 1.00 0.24 S ATOM 1755 CE MET A 122 -9.847 2.900 -6.351 1.00 0.54 C ATOM 0 H MET A 122 -6.437 -0.122 -8.462 1.00 0.34 H new ATOM 0 HA MET A 122 -4.765 2.265 -8.279 1.00 0.22 H new ATOM 0 HB2 MET A 122 -6.040 0.645 -6.047 1.00 0.27 H new ATOM 0 HB3 MET A 122 -5.438 2.288 -5.958 1.00 0.27 H new ATOM 0 HG2 MET A 122 -7.200 2.937 -7.656 1.00 0.65 H new ATOM 0 HG3 MET A 122 -7.854 1.318 -7.510 1.00 0.65 H new ATOM 0 HE1 MET A 122 -10.621 3.041 -5.596 1.00 0.54 H new ATOM 0 HE2 MET A 122 -9.781 3.792 -6.973 1.00 0.54 H new ATOM 0 HE3 MET A 122 -10.099 2.042 -6.974 1.00 0.54 H new ATOM 1765 N ASN A 123 -2.791 0.575 -8.280 1.00 0.20 N ATOM 1766 CA ASN A 123 -1.507 -0.027 -7.972 1.00 0.25 C ATOM 1767 C ASN A 123 -0.390 0.727 -8.674 1.00 0.22 C ATOM 1768 O ASN A 123 -0.588 1.293 -9.750 1.00 0.34 O ATOM 1769 CB ASN A 123 -1.474 -1.514 -8.365 1.00 0.44 C ATOM 1770 CG ASN A 123 -1.675 -1.750 -9.845 1.00 0.54 C ATOM 1771 OD1 ASN A 123 -0.718 -1.750 -10.617 1.00 1.13 O ATOM 1772 ND2 ASN A 123 -2.912 -1.990 -10.246 1.00 0.58 N ATOM 0 H ASN A 123 -2.855 0.979 -9.215 1.00 0.20 H new ATOM 0 HA ASN A 123 -1.358 0.037 -6.894 1.00 0.25 H new ATOM 0 HB2 ASN A 123 -0.517 -1.940 -8.064 1.00 0.44 H new ATOM 0 HB3 ASN A 123 -2.248 -2.045 -7.812 1.00 0.44 H new ATOM 0 HD21 ASN A 123 -3.101 -2.185 -11.229 1.00 0.58 H new ATOM 0 HD22 ASN A 123 -3.678 -1.980 -9.572 1.00 0.58 H new ATOM 1779 N GLY A 124 0.774 0.742 -8.050 1.00 0.19 N ATOM 1780 CA GLY A 124 1.913 1.432 -8.614 1.00 0.21 C ATOM 1781 C GLY A 124 3.217 0.753 -8.257 1.00 0.23 C ATOM 1782 O GLY A 124 3.214 -0.365 -7.745 1.00 0.31 O ATOM 0 H GLY A 124 0.952 0.285 -7.156 1.00 0.19 H new ATOM 0 HA2 GLY A 124 1.811 1.475 -9.698 1.00 0.21 H new ATOM 0 HA3 GLY A 124 1.929 2.461 -8.254 1.00 0.21 H new ATOM 1786 N LYS A 125 4.326 1.437 -8.503 1.00 0.24 N ATOM 1787 CA LYS A 125 5.649 0.862 -8.298 1.00 0.28 C ATOM 1788 C LYS A 125 6.293 1.406 -7.029 1.00 0.25 C ATOM 1789 O LYS A 125 6.151 2.582 -6.708 1.00 0.26 O ATOM 1790 CB LYS A 125 6.547 1.188 -9.494 1.00 0.40 C ATOM 1791 CG LYS A 125 6.073 0.585 -10.807 1.00 1.21 C ATOM 1792 CD LYS A 125 6.312 -0.914 -10.862 1.00 1.31 C ATOM 1793 CE LYS A 125 7.796 -1.241 -10.828 1.00 1.41 C ATOM 1794 NZ LYS A 125 8.048 -2.681 -11.066 1.00 1.48 N1+ ATOM 0 H LYS A 125 4.335 2.397 -8.847 1.00 0.24 H new ATOM 0 HA LYS A 125 5.536 -0.217 -8.198 1.00 0.28 H new ATOM 0 HB2 LYS A 125 6.608 2.271 -9.605 1.00 0.40 H new ATOM 0 HB3 LYS A 125 7.556 0.831 -9.286 1.00 0.40 H new ATOM 0 HG2 LYS A 125 5.010 0.788 -10.937 1.00 1.21 H new ATOM 0 HG3 LYS A 125 6.593 1.066 -11.636 1.00 1.21 H new ATOM 0 HD2 LYS A 125 5.813 -1.395 -10.021 1.00 1.31 H new ATOM 0 HD3 LYS A 125 5.869 -1.321 -11.771 1.00 1.31 H new ATOM 0 HE2 LYS A 125 8.315 -0.651 -11.584 1.00 1.41 H new ATOM 0 HE3 LYS A 125 8.209 -0.955 -9.861 1.00 1.41 H new ATOM 0 HZ1 LYS A 125 9.069 -2.870 -11.001 1.00 1.48 H new ATOM 0 HZ2 LYS A 125 7.546 -3.244 -10.351 1.00 1.48 H new ATOM 0 HZ3 LYS A 125 7.707 -2.941 -12.013 1.00 1.48 H new ATOM 1808 N VAL A 126 6.993 0.544 -6.309 1.00 0.25 N ATOM 1809 CA VAL A 126 7.793 0.972 -5.176 1.00 0.25 C ATOM 1810 C VAL A 126 9.204 0.406 -5.315 1.00 0.30 C ATOM 1811 O VAL A 126 9.416 -0.807 -5.285 1.00 0.45 O ATOM 1812 CB VAL A 126 7.156 0.583 -3.817 1.00 0.42 C ATOM 1813 CG1 VAL A 126 6.771 -0.884 -3.778 1.00 1.10 C ATOM 1814 CG2 VAL A 126 8.091 0.917 -2.665 1.00 1.11 C ATOM 0 H VAL A 126 7.022 -0.459 -6.491 1.00 0.25 H new ATOM 0 HA VAL A 126 7.838 2.061 -5.182 1.00 0.25 H new ATOM 0 HB VAL A 126 6.244 1.170 -3.707 1.00 0.42 H new ATOM 0 HG11 VAL A 126 6.328 -1.118 -2.810 1.00 1.10 H new ATOM 0 HG12 VAL A 126 6.049 -1.092 -4.567 1.00 1.10 H new ATOM 0 HG13 VAL A 126 7.659 -1.497 -3.929 1.00 1.10 H new ATOM 0 HG21 VAL A 126 7.622 0.635 -1.722 1.00 1.11 H new ATOM 0 HG22 VAL A 126 9.025 0.368 -2.784 1.00 1.11 H new ATOM 0 HG23 VAL A 126 8.297 1.987 -2.662 1.00 1.11 H new ATOM 1824 N THR A 127 10.161 1.298 -5.497 1.00 0.35 N ATOM 1825 CA THR A 127 11.516 0.903 -5.837 1.00 0.54 C ATOM 1826 C THR A 127 12.502 1.304 -4.746 1.00 0.45 C ATOM 1827 O THR A 127 12.381 2.374 -4.145 1.00 0.37 O ATOM 1828 CB THR A 127 11.940 1.543 -7.176 1.00 0.76 C ATOM 1829 OG1 THR A 127 10.972 1.238 -8.190 1.00 0.86 O ATOM 1830 CG2 THR A 127 13.309 1.047 -7.621 1.00 0.97 C ATOM 0 H THR A 127 10.024 2.305 -5.415 1.00 0.35 H new ATOM 0 HA THR A 127 11.529 -0.183 -5.931 1.00 0.54 H new ATOM 0 HB THR A 127 11.997 2.621 -7.027 1.00 0.76 H new ATOM 0 HG1 THR A 127 11.245 1.648 -9.037 1.00 0.86 H new ATOM 0 HG21 THR A 127 13.577 1.518 -8.567 1.00 0.97 H new ATOM 0 HG22 THR A 127 14.052 1.303 -6.866 1.00 0.97 H new ATOM 0 HG23 THR A 127 13.280 -0.035 -7.749 1.00 0.97 H new ATOM 1838 N LEU A 128 13.465 0.429 -4.490 1.00 0.52 N ATOM 1839 CA LEU A 128 14.538 0.718 -3.554 1.00 0.49 C ATOM 1840 C LEU A 128 15.592 1.572 -4.240 1.00 0.50 C ATOM 1841 O LEU A 128 16.112 1.201 -5.294 1.00 0.59 O ATOM 1842 CB LEU A 128 15.176 -0.582 -3.061 1.00 0.59 C ATOM 1843 CG LEU A 128 16.240 -0.414 -1.977 1.00 0.73 C ATOM 1844 CD1 LEU A 128 15.593 -0.114 -0.638 1.00 0.78 C ATOM 1845 CD2 LEU A 128 17.110 -1.654 -1.887 1.00 1.44 C ATOM 0 H LEU A 128 13.523 -0.493 -4.922 1.00 0.52 H new ATOM 0 HA LEU A 128 14.127 1.256 -2.700 1.00 0.49 H new ATOM 0 HB2 LEU A 128 14.389 -1.232 -2.678 1.00 0.59 H new ATOM 0 HB3 LEU A 128 15.625 -1.093 -3.912 1.00 0.59 H new ATOM 0 HG LEU A 128 16.876 0.430 -2.246 1.00 0.73 H new ATOM 0 HD11 LEU A 128 16.366 0.002 0.122 1.00 0.78 H new ATOM 0 HD12 LEU A 128 15.015 0.807 -0.712 1.00 0.78 H new ATOM 0 HD13 LEU A 128 14.933 -0.936 -0.361 1.00 0.78 H new ATOM 0 HD21 LEU A 128 17.862 -1.515 -1.110 1.00 1.44 H new ATOM 0 HD22 LEU A 128 16.490 -2.517 -1.643 1.00 1.44 H new ATOM 0 HD23 LEU A 128 17.604 -1.822 -2.844 1.00 1.44 H new ATOM 1857 N VAL A 129 15.906 2.712 -3.652 1.00 0.46 N ATOM 1858 CA VAL A 129 16.882 3.615 -4.236 1.00 0.51 C ATOM 1859 C VAL A 129 18.158 3.649 -3.408 1.00 0.50 C ATOM 1860 O VAL A 129 18.148 3.374 -2.203 1.00 0.50 O ATOM 1861 CB VAL A 129 16.331 5.048 -4.406 1.00 0.54 C ATOM 1862 CG1 VAL A 129 15.154 5.050 -5.368 1.00 0.60 C ATOM 1863 CG2 VAL A 129 15.931 5.653 -3.069 1.00 0.50 C ATOM 0 H VAL A 129 15.501 3.034 -2.773 1.00 0.46 H new ATOM 0 HA VAL A 129 17.108 3.225 -5.229 1.00 0.51 H new ATOM 0 HB VAL A 129 17.127 5.666 -4.822 1.00 0.54 H new ATOM 0 HG11 VAL A 129 14.776 6.066 -5.478 1.00 0.60 H new ATOM 0 HG12 VAL A 129 15.477 4.676 -6.339 1.00 0.60 H new ATOM 0 HG13 VAL A 129 14.364 4.409 -4.977 1.00 0.60 H new ATOM 0 HG21 VAL A 129 15.548 6.661 -3.226 1.00 0.50 H new ATOM 0 HG22 VAL A 129 15.158 5.038 -2.608 1.00 0.50 H new ATOM 0 HG23 VAL A 129 16.801 5.693 -2.413 1.00 0.50 H new ATOM 1873 N ASP A 130 19.250 3.984 -4.068 1.00 0.55 N ATOM 1874 CA ASP A 130 20.568 3.980 -3.451 1.00 0.62 C ATOM 1875 C ASP A 130 21.112 5.399 -3.347 1.00 1.17 C ATOM 1876 O ASP A 130 20.635 6.302 -4.041 1.00 2.01 O ATOM 1877 CB ASP A 130 21.518 3.112 -4.280 1.00 0.98 C ATOM 1878 CG ASP A 130 22.891 2.971 -3.660 1.00 1.49 C ATOM 1879 OD1 ASP A 130 23.722 3.888 -3.837 1.00 1.87 O1- ATOM 1880 OD2 ASP A 130 23.139 1.958 -2.970 1.00 2.25 O ATOM 0 H ASP A 130 19.251 4.267 -5.048 1.00 0.55 H new ATOM 0 HA ASP A 130 20.487 3.568 -2.445 1.00 0.62 H new ATOM 0 HB2 ASP A 130 21.079 2.122 -4.405 1.00 0.98 H new ATOM 0 HB3 ASP A 130 21.619 3.544 -5.276 1.00 0.98 H new