USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 490 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 46 THR OG1 : rot 133:sc= 1.03 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.193 USER MOD Set 2.1: A 28 MET CE :methyl -176:sc= -6.09! (180deg=-6.57!) USER MOD Set 2.2: A 44 MET CE :methyl -135:sc= -0.37 (180deg=-0.501) USER MOD Set 3.1: A 3 MET CE :methyl 146:sc= -4.23! (180deg=-6.04!) USER MOD Set 3.2: A 19 HIS : no HD1:sc= -0.154 K(o=-4.4,f=-5.2) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0431 K(o=-0.043,f=-1.2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.277 X(o=0.28,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0861 USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= 1.24 (180deg=1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0539) USER MOD Single : A 26 MET CE :methyl 146:sc= -1.1 (180deg=-5.01!) USER MOD Single : A 30 ASN : amide:sc= -3.54! C(o=-3.5!,f=-11!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -139:sc= -0.91 (180deg=-2.97!) USER MOD Single : A 37 ASN : amide:sc= -0.0121 X(o=-0.012,f=-0.21) USER MOD Single : A 38 MET CE :methyl -154:sc= -0.468 (180deg=-1.66!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 173:sc= 1.24 (180deg=1.07) USER MOD Single : A 54 MET CE :methyl 156:sc= -5.8! (180deg=-7.75!) USER MOD Single : A 55 LYS NZ :NH3+ -165:sc=-0.00301 (180deg=-0.167) USER MOD Single : A 57 ASN : amide:sc= -1.97! C(o=-2!,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.456 -1.467 9.576 1.00 1.46 N ATOM 20 CA ASP A 2 7.254 -1.814 10.979 1.00 1.49 C ATOM 21 C ASP A 2 6.017 -2.671 11.179 1.00 1.38 C ATOM 22 O ASP A 2 5.925 -3.441 12.134 1.00 2.02 O ATOM 23 CB ASP A 2 7.142 -0.543 11.819 1.00 1.67 C ATOM 24 CG ASP A 2 6.031 0.375 11.343 1.00 2.47 C ATOM 25 OD1 ASP A 2 6.288 1.233 10.476 1.00 2.86 O ATOM 26 OD2 ASP A 2 4.899 0.245 11.849 1.00 3.19 O ATOM 0 HA ASP A 2 8.117 -2.396 11.301 1.00 1.49 H new ATOM 0 HB2 ASP A 2 6.963 -0.814 12.860 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.090 -0.006 11.788 1.00 1.67 H new ATOM 31 N MET A 3 5.090 -2.530 10.258 1.00 1.15 N ATOM 32 CA MET A 3 3.801 -3.228 10.297 1.00 1.05 C ATOM 33 C MET A 3 3.040 -2.977 11.604 1.00 1.07 C ATOM 34 O MET A 3 2.162 -3.753 11.976 1.00 1.14 O ATOM 35 CB MET A 3 4.017 -4.724 10.081 1.00 1.24 C ATOM 36 CG MET A 3 4.631 -5.057 8.725 1.00 1.36 C ATOM 37 SD MET A 3 3.419 -5.175 7.383 1.00 1.67 S ATOM 38 CE MET A 3 2.903 -3.469 7.193 1.00 2.13 C ATOM 0 H MET A 3 5.200 -1.922 9.446 1.00 1.15 H new ATOM 0 HA MET A 3 3.185 -2.828 9.492 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.665 -5.108 10.869 1.00 1.24 H new ATOM 0 HB3 MET A 3 3.061 -5.239 10.175 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.366 -4.293 8.472 1.00 1.36 H new ATOM 0 HG3 MET A 3 5.167 -6.003 8.802 1.00 1.36 H new ATOM 0 HE1 MET A 3 2.686 -3.269 6.144 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.008 -3.291 7.789 1.00 2.13 H new ATOM 0 HE3 MET A 3 3.701 -2.808 7.531 1.00 2.13 H new ATOM 48 N SER A 4 3.378 -1.899 12.293 1.00 1.15 N ATOM 49 CA SER A 4 2.651 -1.488 13.481 1.00 1.28 C ATOM 50 C SER A 4 1.681 -0.368 13.131 1.00 1.07 C ATOM 51 O SER A 4 0.559 -0.306 13.638 1.00 1.18 O ATOM 52 CB SER A 4 3.630 -1.026 14.564 1.00 1.60 C ATOM 53 OG SER A 4 2.944 -0.550 15.710 1.00 2.47 O ATOM 0 H SER A 4 4.158 -1.289 12.046 1.00 1.15 H new ATOM 0 HA SER A 4 2.085 -2.337 13.864 1.00 1.28 H new ATOM 0 HB2 SER A 4 4.281 -1.853 14.845 1.00 1.60 H new ATOM 0 HB3 SER A 4 4.269 -0.238 14.167 1.00 1.60 H new ATOM 0 HG SER A 4 3.594 -0.263 16.385 1.00 2.47 H new ATOM 59 N ASN A 5 2.128 0.516 12.248 1.00 0.92 N ATOM 60 CA ASN A 5 1.342 1.673 11.846 1.00 0.84 C ATOM 61 C ASN A 5 0.254 1.299 10.850 1.00 0.63 C ATOM 62 O ASN A 5 -0.567 2.137 10.485 1.00 0.61 O ATOM 63 CB ASN A 5 2.245 2.753 11.247 1.00 1.04 C ATOM 64 CG ASN A 5 3.017 3.520 12.302 1.00 1.37 C ATOM 65 OD1 ASN A 5 2.549 3.694 13.427 1.00 1.95 O ATOM 66 ND2 ASN A 5 4.206 3.974 11.953 1.00 1.83 N ATOM 0 H ASN A 5 3.039 0.451 11.794 1.00 0.92 H new ATOM 0 HA ASN A 5 0.859 2.063 12.742 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.947 2.290 10.553 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.638 3.449 10.669 1.00 1.04 H new ATOM 0 HD21 ASN A 5 4.773 4.490 12.626 1.00 1.83 H new ATOM 0 HD22 ASN A 5 4.558 3.809 11.010 1.00 1.83 H new ATOM 73 N VAL A 6 0.240 0.049 10.419 1.00 0.58 N ATOM 74 CA VAL A 6 -0.769 -0.410 9.479 1.00 0.45 C ATOM 75 C VAL A 6 -2.057 -0.776 10.215 1.00 0.46 C ATOM 76 O VAL A 6 -2.029 -1.453 11.244 1.00 0.57 O ATOM 77 CB VAL A 6 -0.262 -1.610 8.641 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.201 -2.746 9.534 1.00 1.05 C ATOM 79 CG2 VAL A 6 -1.333 -2.094 7.678 1.00 1.12 C ATOM 0 H VAL A 6 0.912 -0.663 10.703 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.978 0.409 8.790 1.00 0.45 H new ATOM 0 HB VAL A 6 0.593 -1.266 8.058 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.551 -3.574 8.917 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.014 -2.399 10.172 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.629 -3.082 10.155 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.951 -2.937 7.102 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -2.213 -2.408 8.240 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.605 -1.285 7.000 1.00 1.12 H new ATOM 89 N VAL A 7 -3.182 -0.302 9.701 1.00 0.41 N ATOM 90 CA VAL A 7 -4.468 -0.570 10.322 1.00 0.48 C ATOM 91 C VAL A 7 -5.224 -1.660 9.560 1.00 0.44 C ATOM 92 O VAL A 7 -5.878 -2.511 10.164 1.00 0.58 O ATOM 93 CB VAL A 7 -5.327 0.718 10.435 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.541 1.369 9.076 1.00 1.33 C ATOM 95 CG2 VAL A 7 -6.661 0.424 11.108 1.00 1.12 C ATOM 0 H VAL A 7 -3.229 0.269 8.857 1.00 0.41 H new ATOM 0 HA VAL A 7 -4.275 -0.928 11.333 1.00 0.48 H new ATOM 0 HB VAL A 7 -4.777 1.424 11.057 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -6.146 2.268 9.194 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.576 1.636 8.644 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -6.054 0.671 8.415 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -7.245 1.342 11.175 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -7.210 -0.313 10.521 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -6.485 0.032 12.110 1.00 1.12 H new ATOM 105 N LYS A 8 -5.102 -1.659 8.239 1.00 0.35 N ATOM 106 CA LYS A 8 -5.767 -2.658 7.414 1.00 0.40 C ATOM 107 C LYS A 8 -4.859 -3.156 6.320 1.00 0.32 C ATOM 108 O LYS A 8 -4.078 -2.405 5.747 1.00 0.39 O ATOM 109 CB LYS A 8 -7.041 -2.102 6.792 1.00 0.57 C ATOM 110 CG LYS A 8 -8.300 -2.508 7.530 1.00 0.84 C ATOM 111 CD LYS A 8 -8.833 -3.845 7.039 1.00 0.84 C ATOM 112 CE LYS A 8 -10.233 -4.122 7.574 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.258 -4.281 9.052 1.00 1.76 N ATOM 0 H LYS A 8 -4.550 -0.979 7.717 1.00 0.35 H new ATOM 0 HA LYS A 8 -6.024 -3.490 8.070 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -6.979 -1.014 6.767 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -7.110 -2.441 5.758 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.092 -2.569 8.598 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -9.063 -1.741 7.397 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.851 -3.852 5.949 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -8.159 -4.643 7.351 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.895 -3.305 7.289 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -10.624 -5.027 7.108 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.232 -4.467 9.365 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -9.648 -5.078 9.326 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -9.911 -3.409 9.501 1.00 1.76 H new ATOM 127 N THR A 9 -4.989 -4.426 6.037 1.00 0.33 N ATOM 128 CA THR A 9 -4.227 -5.056 4.979 1.00 0.29 C ATOM 129 C THR A 9 -5.141 -5.938 4.138 1.00 0.32 C ATOM 130 O THR A 9 -5.642 -6.955 4.610 1.00 0.47 O ATOM 131 CB THR A 9 -3.064 -5.896 5.542 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.221 -5.081 6.367 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.241 -6.496 4.417 1.00 0.36 C ATOM 0 H THR A 9 -5.623 -5.055 6.529 1.00 0.33 H new ATOM 0 HA THR A 9 -3.802 -4.268 4.357 1.00 0.29 H new ATOM 0 HB THR A 9 -3.487 -6.704 6.140 1.00 0.33 H new ATOM 0 HG1 THR A 9 -1.486 -5.624 6.721 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.426 -7.085 4.837 1.00 0.36 H new ATOM 0 HG22 THR A 9 -2.875 -7.138 3.805 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.831 -5.697 3.800 1.00 0.36 H new ATOM 141 N TYR A 10 -5.369 -5.526 2.902 1.00 0.26 N ATOM 142 CA TYR A 10 -6.260 -6.255 2.012 1.00 0.28 C ATOM 143 C TYR A 10 -5.468 -7.218 1.138 1.00 0.26 C ATOM 144 O TYR A 10 -4.419 -6.854 0.598 1.00 0.31 O ATOM 145 CB TYR A 10 -7.037 -5.290 1.110 1.00 0.32 C ATOM 146 CG TYR A 10 -7.729 -4.148 1.831 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.960 -4.342 2.445 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.147 -2.889 1.918 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.595 -3.322 3.118 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.778 -1.857 2.596 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.993 -2.024 3.114 1.00 0.34 C ATOM 152 OH TYR A 10 -9.635 -1.064 3.877 1.00 0.35 O ATOM 0 H TYR A 10 -4.950 -4.691 2.491 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.962 -6.814 2.630 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.349 -4.871 0.375 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.786 -5.857 0.558 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.429 -5.313 2.393 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.190 -2.712 1.451 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.526 -3.498 3.637 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.278 -0.906 2.705 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.149 -0.215 3.811 1.00 0.35 H new ATOM 162 N ASP A 11 -5.968 -8.438 1.000 1.00 0.29 N ATOM 163 CA ASP A 11 -5.362 -9.415 0.104 1.00 0.31 C ATOM 164 C ASP A 11 -5.921 -9.239 -1.302 1.00 0.29 C ATOM 165 O ASP A 11 -7.103 -9.496 -1.550 1.00 0.33 O ATOM 166 CB ASP A 11 -5.619 -10.854 0.583 1.00 0.41 C ATOM 167 CG ASP A 11 -4.767 -11.264 1.772 1.00 1.11 C ATOM 168 OD1 ASP A 11 -5.182 -11.023 2.924 1.00 1.75 O ATOM 169 OD2 ASP A 11 -3.676 -11.842 1.563 1.00 1.55 O ATOM 0 H ASP A 11 -6.792 -8.776 1.497 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.285 -9.245 0.101 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.671 -10.956 0.849 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -5.430 -11.541 -0.242 1.00 0.41 H new ATOM 174 N LEU A 12 -5.080 -8.775 -2.216 1.00 0.27 N ATOM 175 CA LEU A 12 -5.496 -8.574 -3.592 1.00 0.28 C ATOM 176 C LEU A 12 -5.491 -9.898 -4.343 1.00 0.31 C ATOM 177 O LEU A 12 -4.586 -10.717 -4.182 1.00 0.35 O ATOM 178 CB LEU A 12 -4.584 -7.567 -4.307 1.00 0.30 C ATOM 179 CG LEU A 12 -4.765 -6.090 -3.922 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.234 -5.708 -3.919 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.131 -5.788 -2.575 1.00 0.67 C ATOM 0 H LEU A 12 -4.108 -8.532 -2.027 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.508 -8.170 -3.579 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.548 -7.846 -4.114 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.745 -7.663 -5.381 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.255 -5.488 -4.674 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.336 -4.658 -3.644 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.653 -5.865 -4.913 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.769 -6.326 -3.198 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.277 -4.735 -2.332 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.597 -6.405 -1.807 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.064 -6.006 -2.618 1.00 0.67 H new ATOM 193 N GLN A 13 -6.504 -10.098 -5.175 1.00 0.39 N ATOM 194 CA GLN A 13 -6.620 -11.323 -5.960 1.00 0.48 C ATOM 195 C GLN A 13 -5.526 -11.392 -7.019 1.00 0.51 C ATOM 196 O GLN A 13 -5.214 -12.461 -7.545 1.00 0.61 O ATOM 197 CB GLN A 13 -8.000 -11.400 -6.616 1.00 0.66 C ATOM 198 CG GLN A 13 -8.385 -10.145 -7.382 1.00 0.90 C ATOM 199 CD GLN A 13 -9.771 -10.236 -7.989 1.00 0.94 C ATOM 200 OE1 GLN A 13 -9.935 -10.676 -9.129 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.776 -9.810 -7.240 1.00 1.12 N ATOM 0 H GLN A 13 -7.259 -9.428 -5.325 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.500 -12.174 -5.290 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.022 -12.251 -7.297 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.748 -11.589 -5.846 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -8.341 -9.287 -6.712 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -7.656 -9.969 -8.173 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -10.597 -9.453 -6.301 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -11.729 -9.839 -7.602 1.00 1.12 H new ATOM 210 N ASP A 14 -4.935 -10.244 -7.305 1.00 0.54 N ATOM 211 CA ASP A 14 -3.896 -10.136 -8.322 1.00 0.71 C ATOM 212 C ASP A 14 -2.556 -10.668 -7.807 1.00 0.68 C ATOM 213 O ASP A 14 -1.597 -10.804 -8.563 1.00 0.90 O ATOM 214 CB ASP A 14 -3.756 -8.677 -8.758 1.00 0.87 C ATOM 215 CG ASP A 14 -2.852 -8.500 -9.961 1.00 1.26 C ATOM 216 OD1 ASP A 14 -3.238 -8.930 -11.067 1.00 1.84 O ATOM 217 OD2 ASP A 14 -1.760 -7.911 -9.809 1.00 1.58 O ATOM 0 H ASP A 14 -5.159 -9.363 -6.843 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.187 -10.745 -9.178 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.743 -8.277 -8.991 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.363 -8.092 -7.927 1.00 0.87 H new ATOM 222 N GLY A 15 -2.499 -10.977 -6.519 1.00 0.51 N ATOM 223 CA GLY A 15 -1.281 -11.513 -5.937 1.00 0.60 C ATOM 224 C GLY A 15 -0.541 -10.480 -5.117 1.00 0.50 C ATOM 225 O GLY A 15 0.492 -10.769 -4.509 1.00 0.68 O ATOM 0 H GLY A 15 -3.274 -10.867 -5.865 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.526 -12.368 -5.307 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.630 -11.879 -6.731 1.00 0.60 H new ATOM 229 N SER A 16 -1.063 -9.266 -5.116 1.00 0.37 N ATOM 230 CA SER A 16 -0.496 -8.187 -4.332 1.00 0.31 C ATOM 231 C SER A 16 -1.163 -8.106 -2.966 1.00 0.23 C ATOM 232 O SER A 16 -2.111 -8.842 -2.683 1.00 0.26 O ATOM 233 CB SER A 16 -0.659 -6.869 -5.080 1.00 0.41 C ATOM 234 OG SER A 16 -1.694 -6.959 -6.046 1.00 0.91 O ATOM 0 H SER A 16 -1.887 -9.003 -5.656 1.00 0.37 H new ATOM 0 HA SER A 16 0.565 -8.384 -4.180 1.00 0.31 H new ATOM 0 HB2 SER A 16 -0.885 -6.071 -4.373 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.279 -6.606 -5.569 1.00 0.41 H new ATOM 0 HG SER A 16 -1.782 -6.102 -6.512 1.00 0.91 H new ATOM 240 N LYS A 17 -0.668 -7.217 -2.124 1.00 0.21 N ATOM 241 CA LYS A 17 -1.241 -7.030 -0.808 1.00 0.22 C ATOM 242 C LYS A 17 -0.962 -5.617 -0.333 1.00 0.28 C ATOM 243 O LYS A 17 0.186 -5.174 -0.304 1.00 0.52 O ATOM 244 CB LYS A 17 -0.653 -8.052 0.161 1.00 0.28 C ATOM 245 CG LYS A 17 -1.430 -8.199 1.452 1.00 0.66 C ATOM 246 CD LYS A 17 -1.214 -9.575 2.057 1.00 0.84 C ATOM 247 CE LYS A 17 -2.036 -9.777 3.317 1.00 1.06 C ATOM 248 NZ LYS A 17 -2.129 -11.214 3.686 1.00 1.30 N ATOM 0 H LYS A 17 0.129 -6.615 -2.330 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.320 -7.179 -0.852 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.606 -9.022 -0.335 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.372 -7.765 0.397 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.116 -7.432 2.160 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.492 -8.043 1.263 1.00 0.66 H new ATOM 0 HD2 LYS A 17 -1.478 -10.338 1.325 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.157 -9.708 2.288 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.587 -9.218 4.138 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -3.038 -9.374 3.167 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.739 -11.319 4.522 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.533 -11.751 2.892 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -1.180 -11.579 3.903 1.00 1.30 H new ATOM 262 N VAL A 18 -2.003 -4.916 0.055 1.00 0.20 N ATOM 263 CA VAL A 18 -1.868 -3.524 0.427 1.00 0.23 C ATOM 264 C VAL A 18 -1.931 -3.372 1.938 1.00 0.21 C ATOM 265 O VAL A 18 -2.850 -3.872 2.582 1.00 0.25 O ATOM 266 CB VAL A 18 -2.962 -2.657 -0.239 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.352 -3.119 0.145 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.770 -1.192 0.104 1.00 0.34 C ATOM 0 H VAL A 18 -2.952 -5.285 0.122 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.897 -3.177 0.074 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.862 -2.776 -1.318 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.093 -2.486 -0.342 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.493 -4.152 -0.172 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.472 -3.052 1.226 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.551 -0.601 -0.375 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.827 -1.061 1.185 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.794 -0.860 -0.251 1.00 0.34 H new ATOM 278 N HIS A 19 -0.940 -2.710 2.507 1.00 0.22 N ATOM 279 CA HIS A 19 -0.938 -2.462 3.936 1.00 0.22 C ATOM 280 C HIS A 19 -1.261 -0.994 4.176 1.00 0.23 C ATOM 281 O HIS A 19 -0.392 -0.135 4.053 1.00 0.31 O ATOM 282 CB HIS A 19 0.426 -2.805 4.565 1.00 0.29 C ATOM 283 CG HIS A 19 1.200 -3.888 3.863 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.903 -5.233 3.960 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.269 -3.801 3.039 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.758 -5.928 3.223 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.602 -5.080 2.654 1.00 0.39 N ATOM 0 H HIS A 19 -0.133 -2.338 2.006 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.688 -3.099 4.404 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.035 -1.901 4.588 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.265 -3.108 5.600 1.00 0.29 H new ATOM 0 HD2 HIS A 19 2.770 -2.893 2.738 1.00 0.32 H new ATOM 0 HE1 HIS A 19 1.765 -7.002 3.106 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.371 -5.333 2.034 1.00 0.39 H new ATOM 296 N VAL A 20 -2.504 -0.710 4.512 1.00 0.20 N ATOM 297 CA VAL A 20 -2.964 0.660 4.683 1.00 0.27 C ATOM 298 C VAL A 20 -2.657 1.130 6.087 1.00 0.29 C ATOM 299 O VAL A 20 -3.132 0.553 7.067 1.00 0.35 O ATOM 300 CB VAL A 20 -4.477 0.783 4.425 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.874 2.239 4.266 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.882 -0.024 3.202 1.00 0.73 C ATOM 0 H VAL A 20 -3.222 -1.416 4.674 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.441 1.282 3.957 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.006 0.377 5.288 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -5.947 2.306 4.084 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.625 2.785 5.176 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.336 2.673 3.423 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.955 0.077 3.038 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.345 0.345 2.328 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.637 -1.074 3.361 1.00 0.73 H new ATOM 312 N PHE A 21 -1.863 2.171 6.182 1.00 0.34 N ATOM 313 CA PHE A 21 -1.397 2.632 7.466 1.00 0.41 C ATOM 314 C PHE A 21 -2.333 3.687 8.026 1.00 0.50 C ATOM 315 O PHE A 21 -3.101 4.313 7.295 1.00 0.57 O ATOM 316 CB PHE A 21 0.017 3.193 7.353 1.00 0.46 C ATOM 317 CG PHE A 21 0.963 2.310 6.581 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.496 1.168 7.158 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.324 2.627 5.280 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.369 0.362 6.454 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.200 1.825 4.574 1.00 0.49 C ATOM 322 CZ PHE A 21 2.722 0.692 5.161 1.00 0.52 C ATOM 0 H PHE A 21 -1.527 2.713 5.386 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.382 1.782 8.148 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.027 4.170 6.872 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.417 3.349 8.355 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.225 0.905 8.170 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.916 3.511 4.813 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.775 -0.526 6.915 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.476 2.086 3.563 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.406 0.064 4.610 1.00 0.52 H new ATOM 332 N LYS A 22 -2.233 3.891 9.327 1.00 0.56 N ATOM 333 CA LYS A 22 -3.055 4.863 10.038 1.00 0.69 C ATOM 334 C LYS A 22 -2.713 6.295 9.631 1.00 0.82 C ATOM 335 O LYS A 22 -3.384 7.243 10.042 1.00 1.03 O ATOM 336 CB LYS A 22 -2.855 4.675 11.540 1.00 0.78 C ATOM 337 CG LYS A 22 -3.451 3.378 12.070 1.00 0.90 C ATOM 338 CD LYS A 22 -3.064 3.116 13.520 1.00 1.14 C ATOM 339 CE LYS A 22 -1.570 2.868 13.666 1.00 1.17 C ATOM 340 NZ LYS A 22 -1.189 2.527 15.064 1.00 1.77 N ATOM 0 H LYS A 22 -1.578 3.387 9.925 1.00 0.56 H new ATOM 0 HA LYS A 22 -4.100 4.695 9.777 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.788 4.694 11.762 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -3.306 5.516 12.067 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -4.537 3.419 11.988 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -3.116 2.546 11.450 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -3.353 3.969 14.134 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -3.615 2.253 13.894 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -1.272 2.057 13.002 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -1.024 3.756 13.349 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -0.163 2.367 15.115 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -1.449 3.311 15.696 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -1.689 1.664 15.360 1.00 1.77 H new ATOM 354 N ASP A 23 -1.671 6.442 8.822 1.00 0.84 N ATOM 355 CA ASP A 23 -1.260 7.753 8.333 1.00 1.06 C ATOM 356 C ASP A 23 -2.219 8.243 7.256 1.00 1.15 C ATOM 357 O ASP A 23 -2.372 9.446 7.043 1.00 1.40 O ATOM 358 CB ASP A 23 0.160 7.698 7.767 1.00 1.14 C ATOM 359 CG ASP A 23 0.706 9.079 7.447 1.00 1.26 C ATOM 360 OD1 ASP A 23 0.737 9.934 8.354 1.00 1.41 O ATOM 361 OD2 ASP A 23 1.099 9.321 6.291 1.00 1.83 O ATOM 0 H ASP A 23 -1.094 5.669 8.490 1.00 0.84 H new ATOM 0 HA ASP A 23 -1.279 8.447 9.173 1.00 1.06 H new ATOM 0 HB2 ASP A 23 0.817 7.208 8.486 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.165 7.089 6.863 1.00 1.14 H new ATOM 366 N GLY A 24 -2.877 7.304 6.587 1.00 1.05 N ATOM 367 CA GLY A 24 -3.830 7.661 5.555 1.00 1.21 C ATOM 368 C GLY A 24 -3.475 7.084 4.200 1.00 1.09 C ATOM 369 O GLY A 24 -4.334 6.978 3.326 1.00 1.27 O ATOM 0 H GLY A 24 -2.767 6.302 6.741 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -4.821 7.311 5.845 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -3.886 8.747 5.479 1.00 1.21 H new ATOM 373 N LYS A 25 -2.215 6.703 4.019 1.00 0.85 N ATOM 374 CA LYS A 25 -1.768 6.165 2.745 1.00 0.76 C ATOM 375 C LYS A 25 -1.655 4.660 2.841 1.00 0.55 C ATOM 376 O LYS A 25 -1.699 4.091 3.935 1.00 0.49 O ATOM 377 CB LYS A 25 -0.422 6.755 2.301 1.00 0.92 C ATOM 378 CG LYS A 25 -0.429 8.270 2.159 1.00 1.38 C ATOM 379 CD LYS A 25 -0.215 8.969 3.490 1.00 1.95 C ATOM 380 CE LYS A 25 -0.202 10.480 3.327 1.00 2.74 C ATOM 381 NZ LYS A 25 -1.539 11.020 2.957 1.00 3.23 N ATOM 0 H LYS A 25 -1.491 6.757 4.735 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.509 6.442 1.996 1.00 0.76 H new ATOM 0 HB2 LYS A 25 0.344 6.471 3.023 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.140 6.312 1.346 1.00 0.92 H new ATOM 0 HG2 LYS A 25 0.352 8.572 1.462 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.379 8.589 1.731 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -1.005 8.683 4.184 1.00 1.95 H new ATOM 0 HD3 LYS A 25 0.728 8.641 3.928 1.00 1.95 H new ATOM 0 HE2 LYS A 25 0.129 10.941 4.258 1.00 2.74 H new ATOM 0 HE3 LYS A 25 0.523 10.754 2.561 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -1.506 12.059 2.956 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -1.800 10.681 2.009 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -2.247 10.697 3.647 1.00 3.23 H new ATOM 395 N MET A 26 -1.499 4.019 1.702 1.00 0.53 N ATOM 396 CA MET A 26 -1.461 2.577 1.663 1.00 0.43 C ATOM 397 C MET A 26 -0.116 2.091 1.180 1.00 0.50 C ATOM 398 O MET A 26 0.395 2.544 0.156 1.00 0.90 O ATOM 399 CB MET A 26 -2.547 2.031 0.745 1.00 0.52 C ATOM 400 CG MET A 26 -3.897 2.682 0.942 1.00 0.54 C ATOM 401 SD MET A 26 -5.217 1.802 0.100 1.00 0.84 S ATOM 402 CE MET A 26 -6.472 3.073 0.097 1.00 1.06 C ATOM 0 H MET A 26 -1.397 4.474 0.795 1.00 0.53 H new ATOM 0 HA MET A 26 -1.633 2.216 2.677 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.236 2.167 -0.291 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.644 0.958 0.910 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.120 2.732 2.008 1.00 0.54 H new ATOM 0 HG3 MET A 26 -3.858 3.708 0.576 1.00 0.54 H new ATOM 0 HE1 MET A 26 -7.066 2.996 -0.814 1.00 1.06 H new ATOM 0 HE2 MET A 26 -7.120 2.946 0.964 1.00 1.06 H new ATOM 0 HE3 MET A 26 -5.997 4.053 0.139 1.00 1.06 H new ATOM 412 N GLY A 27 0.444 1.158 1.918 1.00 0.39 N ATOM 413 CA GLY A 27 1.664 0.533 1.501 1.00 0.45 C ATOM 414 C GLY A 27 1.386 -0.508 0.454 1.00 0.37 C ATOM 415 O GLY A 27 1.025 -1.645 0.772 1.00 0.42 O ATOM 0 H GLY A 27 0.070 0.821 2.805 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.348 1.284 1.105 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.157 0.074 2.358 1.00 0.45 H new ATOM 419 N MET A 28 1.522 -0.104 -0.787 1.00 0.45 N ATOM 420 CA MET A 28 1.202 -0.963 -1.904 1.00 0.48 C ATOM 421 C MET A 28 2.352 -1.902 -2.199 1.00 0.46 C ATOM 422 O MET A 28 3.363 -1.499 -2.764 1.00 0.57 O ATOM 423 CB MET A 28 0.879 -0.124 -3.132 1.00 0.62 C ATOM 424 CG MET A 28 0.622 -0.940 -4.379 1.00 0.73 C ATOM 425 SD MET A 28 -1.097 -1.432 -4.625 1.00 0.76 S ATOM 426 CE MET A 28 -1.584 -2.104 -3.050 1.00 0.41 C ATOM 0 H MET A 28 1.855 0.823 -1.051 1.00 0.45 H new ATOM 0 HA MET A 28 0.328 -1.560 -1.644 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.001 0.487 -2.922 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.706 0.560 -3.321 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.947 -0.364 -5.246 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.240 -1.837 -4.342 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.598 -2.498 -3.120 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.902 -2.907 -2.770 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.551 -1.320 -2.294 1.00 0.41 H new ATOM 436 N GLU A 29 2.189 -3.147 -1.801 1.00 0.41 N ATOM 437 CA GLU A 29 3.211 -4.149 -1.995 1.00 0.45 C ATOM 438 C GLU A 29 2.570 -5.395 -2.580 1.00 0.50 C ATOM 439 O GLU A 29 1.351 -5.444 -2.758 1.00 0.80 O ATOM 440 CB GLU A 29 3.851 -4.494 -0.655 1.00 0.52 C ATOM 441 CG GLU A 29 5.224 -5.130 -0.762 1.00 0.90 C ATOM 442 CD GLU A 29 6.343 -4.107 -0.784 1.00 1.66 C ATOM 443 OE1 GLU A 29 6.668 -3.598 -1.875 1.00 2.06 O ATOM 444 OE2 GLU A 29 6.897 -3.823 0.304 1.00 2.22 O ATOM 0 H GLU A 29 1.348 -3.489 -1.336 1.00 0.41 H new ATOM 0 HA GLU A 29 3.976 -3.768 -2.672 1.00 0.45 H new ATOM 0 HB2 GLU A 29 3.931 -3.585 -0.059 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.191 -5.172 -0.115 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.373 -5.807 0.079 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.271 -5.733 -1.669 1.00 0.90 H new ATOM 451 N ASN A 30 3.368 -6.392 -2.906 1.00 0.49 N ATOM 452 CA ASN A 30 2.812 -7.695 -3.201 1.00 0.57 C ATOM 453 C ASN A 30 2.700 -8.463 -1.891 1.00 0.57 C ATOM 454 O ASN A 30 3.214 -8.010 -0.867 1.00 0.72 O ATOM 455 CB ASN A 30 3.635 -8.450 -4.258 1.00 0.74 C ATOM 456 CG ASN A 30 5.056 -8.785 -3.838 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.353 -9.003 -2.665 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.949 -8.841 -4.811 1.00 1.08 N ATOM 0 H ASN A 30 4.384 -6.328 -2.972 1.00 0.49 H new ATOM 0 HA ASN A 30 1.822 -7.584 -3.642 1.00 0.57 H new ATOM 0 HB2 ASN A 30 3.117 -9.376 -4.508 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.672 -7.849 -5.167 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.920 -9.071 -4.599 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.667 -8.654 -5.773 1.00 1.08 H new ATOM 465 N LYS A 31 2.033 -9.604 -1.900 1.00 0.60 N ATOM 466 CA LYS A 31 1.732 -10.304 -0.651 1.00 0.67 C ATOM 467 C LYS A 31 3.007 -10.759 0.076 1.00 0.81 C ATOM 468 O LYS A 31 2.995 -10.960 1.289 1.00 0.99 O ATOM 469 CB LYS A 31 0.790 -11.493 -0.916 1.00 0.82 C ATOM 470 CG LYS A 31 1.481 -12.740 -1.442 1.00 0.89 C ATOM 471 CD LYS A 31 1.988 -13.615 -0.304 1.00 1.58 C ATOM 472 CE LYS A 31 0.894 -14.518 0.238 1.00 2.00 C ATOM 473 NZ LYS A 31 1.417 -15.511 1.213 1.00 2.72 N ATOM 0 H LYS A 31 1.691 -10.065 -2.743 1.00 0.60 H new ATOM 0 HA LYS A 31 1.226 -9.600 0.009 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.272 -11.743 0.010 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.029 -11.185 -1.633 1.00 0.82 H new ATOM 0 HG2 LYS A 31 0.787 -13.310 -2.060 1.00 0.89 H new ATOM 0 HG3 LYS A 31 2.315 -12.453 -2.082 1.00 0.89 H new ATOM 0 HD2 LYS A 31 2.821 -14.223 -0.656 1.00 1.58 H new ATOM 0 HD3 LYS A 31 2.370 -12.984 0.498 1.00 1.58 H new ATOM 0 HE2 LYS A 31 0.127 -13.909 0.718 1.00 2.00 H new ATOM 0 HE3 LYS A 31 0.414 -15.041 -0.589 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 0.636 -16.105 1.556 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 2.130 -16.110 0.750 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 1.852 -15.013 2.016 1.00 2.72 H new ATOM 487 N PHE A 32 4.105 -10.905 -0.663 1.00 0.88 N ATOM 488 CA PHE A 32 5.343 -11.438 -0.095 1.00 1.15 C ATOM 489 C PHE A 32 6.219 -10.334 0.485 1.00 1.25 C ATOM 490 O PHE A 32 7.168 -10.610 1.219 1.00 1.58 O ATOM 491 CB PHE A 32 6.128 -12.224 -1.151 1.00 1.33 C ATOM 492 CG PHE A 32 5.438 -13.482 -1.589 1.00 1.42 C ATOM 493 CD1 PHE A 32 5.456 -14.615 -0.791 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.780 -13.535 -2.807 1.00 1.55 C ATOM 495 CE1 PHE A 32 4.832 -15.777 -1.200 1.00 1.72 C ATOM 496 CE2 PHE A 32 4.158 -14.695 -3.224 1.00 1.79 C ATOM 497 CZ PHE A 32 4.139 -15.807 -2.382 1.00 1.84 C ATOM 0 H PHE A 32 4.164 -10.663 -1.652 1.00 0.88 H new ATOM 0 HA PHE A 32 5.063 -12.109 0.717 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.293 -11.587 -2.020 1.00 1.33 H new ATOM 0 HB3 PHE A 32 7.110 -12.477 -0.750 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.964 -14.589 0.162 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.753 -12.659 -3.438 1.00 1.55 H new ATOM 0 HE1 PHE A 32 4.890 -16.664 -0.587 1.00 1.72 H new ATOM 0 HE2 PHE A 32 3.689 -14.741 -4.196 1.00 1.79 H new ATOM 0 HZ PHE A 32 3.580 -16.688 -2.661 1.00 1.84 H new ATOM 507 N GLY A 33 5.907 -9.092 0.150 1.00 1.02 N ATOM 508 CA GLY A 33 6.669 -7.976 0.670 1.00 1.13 C ATOM 509 C GLY A 33 7.855 -7.631 -0.206 1.00 1.18 C ATOM 510 O GLY A 33 8.873 -7.136 0.279 1.00 1.33 O ATOM 0 H GLY A 33 5.140 -8.836 -0.472 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.019 -7.105 0.758 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.019 -8.215 1.674 1.00 1.13 H new ATOM 514 N LYS A 34 7.734 -7.902 -1.496 1.00 1.09 N ATOM 515 CA LYS A 34 8.778 -7.549 -2.444 1.00 1.16 C ATOM 516 C LYS A 34 8.395 -6.254 -3.144 1.00 1.09 C ATOM 517 O LYS A 34 7.233 -6.076 -3.514 1.00 1.06 O ATOM 518 CB LYS A 34 8.982 -8.660 -3.473 1.00 1.21 C ATOM 519 CG LYS A 34 10.349 -8.643 -4.143 1.00 1.70 C ATOM 520 CD LYS A 34 11.462 -8.942 -3.149 1.00 1.87 C ATOM 521 CE LYS A 34 11.342 -10.346 -2.571 1.00 1.99 C ATOM 522 NZ LYS A 34 12.417 -10.637 -1.585 1.00 2.39 N ATOM 0 H LYS A 34 6.925 -8.365 -1.910 1.00 1.09 H new ATOM 0 HA LYS A 34 9.716 -7.416 -1.904 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.841 -9.624 -2.984 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.212 -8.576 -4.240 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.370 -9.379 -4.947 1.00 1.70 H new ATOM 0 HG3 LYS A 34 10.520 -7.668 -4.599 1.00 1.70 H new ATOM 0 HD2 LYS A 34 12.428 -8.833 -3.642 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.433 -8.212 -2.340 1.00 1.87 H new ATOM 0 HE2 LYS A 34 10.370 -10.458 -2.091 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.385 -11.076 -3.380 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.298 -11.602 -1.216 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 13.344 -10.555 -2.048 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 12.361 -9.957 -0.800 1.00 2.39 H new ATOM 536 N SER A 35 9.377 -5.389 -3.352 1.00 1.24 N ATOM 537 CA SER A 35 9.134 -4.021 -3.813 1.00 1.24 C ATOM 538 C SER A 35 8.360 -3.989 -5.126 1.00 1.03 C ATOM 539 O SER A 35 8.895 -4.310 -6.191 1.00 1.11 O ATOM 540 CB SER A 35 10.460 -3.283 -3.974 1.00 1.52 C ATOM 541 OG SER A 35 11.210 -3.318 -2.770 1.00 2.05 O ATOM 0 H SER A 35 10.362 -5.610 -3.208 1.00 1.24 H new ATOM 0 HA SER A 35 8.524 -3.524 -3.059 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.037 -3.736 -4.780 1.00 1.52 H new ATOM 0 HB3 SER A 35 10.272 -2.248 -4.260 1.00 1.52 H new ATOM 0 HG SER A 35 12.056 -2.840 -2.898 1.00 2.05 H new ATOM 547 N MET A 36 7.094 -3.617 -5.035 1.00 0.86 N ATOM 548 CA MET A 36 6.239 -3.512 -6.205 1.00 0.70 C ATOM 549 C MET A 36 5.950 -2.046 -6.493 1.00 0.69 C ATOM 550 O MET A 36 6.265 -1.174 -5.683 1.00 0.94 O ATOM 551 CB MET A 36 4.928 -4.272 -5.984 1.00 0.58 C ATOM 552 CG MET A 36 3.969 -3.536 -5.076 1.00 0.87 C ATOM 553 SD MET A 36 2.520 -2.926 -5.951 1.00 0.90 S ATOM 554 CE MET A 36 1.406 -4.297 -5.693 1.00 0.45 C ATOM 0 H MET A 36 6.633 -3.381 -4.156 1.00 0.86 H new ATOM 0 HA MET A 36 6.752 -3.955 -7.058 1.00 0.70 H new ATOM 0 HB2 MET A 36 4.448 -4.446 -6.947 1.00 0.58 H new ATOM 0 HB3 MET A 36 5.148 -5.250 -5.556 1.00 0.58 H new ATOM 0 HG2 MET A 36 3.651 -4.201 -4.273 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.487 -2.698 -4.609 1.00 0.87 H new ATOM 0 HE1 MET A 36 0.852 -4.493 -6.611 1.00 0.45 H new ATOM 0 HE2 MET A 36 1.978 -5.183 -5.418 1.00 0.45 H new ATOM 0 HE3 MET A 36 0.708 -4.053 -4.892 1.00 0.45 H new ATOM 564 N ASN A 37 5.364 -1.772 -7.646 1.00 0.61 N ATOM 565 CA ASN A 37 5.131 -0.401 -8.066 1.00 0.63 C ATOM 566 C ASN A 37 3.698 -0.208 -8.550 1.00 0.51 C ATOM 567 O ASN A 37 3.166 -1.041 -9.288 1.00 0.64 O ATOM 568 CB ASN A 37 6.110 -0.029 -9.182 1.00 0.87 C ATOM 569 CG ASN A 37 7.559 -0.087 -8.739 1.00 1.13 C ATOM 570 OD1 ASN A 37 8.142 0.918 -8.329 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.149 -1.269 -8.823 1.00 1.15 N ATOM 0 H ASN A 37 5.042 -2.479 -8.307 1.00 0.61 H new ATOM 0 HA ASN A 37 5.290 0.250 -7.207 1.00 0.63 H new ATOM 0 HB2 ASN A 37 5.966 -0.705 -10.025 1.00 0.87 H new ATOM 0 HB3 ASN A 37 5.884 0.976 -9.537 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.124 -1.373 -8.542 1.00 1.15 H new ATOM 0 HD22 ASN A 37 7.629 -2.075 -9.168 1.00 1.15 H new ATOM 578 N MET A 38 3.072 0.881 -8.117 1.00 0.50 N ATOM 579 CA MET A 38 1.762 1.263 -8.625 1.00 0.52 C ATOM 580 C MET A 38 1.601 2.777 -8.656 1.00 0.58 C ATOM 581 O MET A 38 1.699 3.445 -7.625 1.00 0.63 O ATOM 582 CB MET A 38 0.614 0.654 -7.817 1.00 0.54 C ATOM 583 CG MET A 38 -0.709 1.347 -8.110 1.00 0.74 C ATOM 584 SD MET A 38 -2.173 0.403 -7.659 1.00 0.73 S ATOM 585 CE MET A 38 -1.804 -1.201 -8.371 1.00 0.76 C ATOM 0 H MET A 38 3.452 1.515 -7.414 1.00 0.50 H new ATOM 0 HA MET A 38 1.710 0.868 -9.639 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.528 -0.407 -8.049 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.837 0.730 -6.753 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.730 2.299 -7.579 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.755 1.575 -9.175 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.735 -1.726 -8.588 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.239 -1.068 -9.294 1.00 0.76 H new ATOM 0 HE3 MET A 38 -1.214 -1.785 -7.665 1.00 0.76 H new ATOM 595 N PRO A 39 1.336 3.322 -9.846 1.00 0.67 N ATOM 596 CA PRO A 39 1.054 4.737 -10.037 1.00 0.79 C ATOM 597 C PRO A 39 -0.395 5.077 -9.694 1.00 0.70 C ATOM 598 O PRO A 39 -1.166 4.213 -9.268 1.00 0.79 O ATOM 599 CB PRO A 39 1.314 4.962 -11.537 1.00 0.99 C ATOM 600 CG PRO A 39 1.759 3.641 -12.085 1.00 1.06 C ATOM 601 CD PRO A 39 1.299 2.599 -11.113 1.00 0.75 C ATOM 0 HA PRO A 39 1.666 5.367 -9.391 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.412 5.309 -12.041 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.078 5.724 -11.690 1.00 0.99 H new ATOM 0 HG2 PRO A 39 1.331 3.467 -13.072 1.00 1.06 H new ATOM 0 HG3 PRO A 39 2.843 3.614 -12.199 1.00 1.06 H new ATOM 0 HD2 PRO A 39 0.297 2.238 -11.347 1.00 0.75 H new ATOM 0 HD3 PRO A 39 1.957 1.730 -11.105 1.00 0.75 H new ATOM 609 N GLU A 40 -0.761 6.331 -9.887 1.00 0.75 N ATOM 610 CA GLU A 40 -2.111 6.791 -9.597 1.00 0.81 C ATOM 611 C GLU A 40 -3.121 6.229 -10.599 1.00 0.68 C ATOM 612 O GLU A 40 -2.787 5.969 -11.758 1.00 0.79 O ATOM 613 CB GLU A 40 -2.162 8.322 -9.632 1.00 1.09 C ATOM 614 CG GLU A 40 -1.705 8.901 -10.964 1.00 1.50 C ATOM 615 CD GLU A 40 -2.011 10.375 -11.111 1.00 2.02 C ATOM 616 OE1 GLU A 40 -3.147 10.710 -11.507 1.00 2.58 O ATOM 617 OE2 GLU A 40 -1.114 11.204 -10.854 1.00 2.41 O ATOM 0 H GLU A 40 -0.139 7.055 -10.246 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.376 6.433 -8.602 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -3.181 8.651 -9.429 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.534 8.720 -8.835 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -0.631 8.747 -11.070 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.187 8.354 -11.775 1.00 1.50 H new ATOM 624 N GLY A 41 -4.348 6.034 -10.132 1.00 0.68 N ATOM 625 CA GLY A 41 -5.442 5.659 -11.008 1.00 0.66 C ATOM 626 C GLY A 41 -5.440 4.193 -11.387 1.00 0.58 C ATOM 627 O GLY A 41 -6.058 3.803 -12.381 1.00 0.76 O ATOM 0 H GLY A 41 -4.607 6.130 -9.150 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.386 5.898 -10.519 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.392 6.260 -11.916 1.00 0.66 H new ATOM 631 N LYS A 42 -4.744 3.378 -10.611 1.00 0.50 N ATOM 632 CA LYS A 42 -4.744 1.939 -10.834 1.00 0.47 C ATOM 633 C LYS A 42 -5.835 1.281 -9.999 1.00 0.40 C ATOM 634 O LYS A 42 -6.199 1.782 -8.932 1.00 0.43 O ATOM 635 CB LYS A 42 -3.388 1.334 -10.482 1.00 0.58 C ATOM 636 CG LYS A 42 -2.253 1.748 -11.407 1.00 0.78 C ATOM 637 CD LYS A 42 -2.424 1.167 -12.802 1.00 1.21 C ATOM 638 CE LYS A 42 -1.164 1.353 -13.631 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.320 0.843 -15.018 1.00 2.29 N ATOM 0 H LYS A 42 -4.173 3.686 -9.824 1.00 0.50 H new ATOM 0 HA LYS A 42 -4.940 1.758 -11.891 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.131 1.619 -9.462 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.474 0.248 -10.497 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.212 2.835 -11.468 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.303 1.416 -10.988 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.662 0.106 -12.730 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.265 1.650 -13.300 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -0.906 2.411 -13.663 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.335 0.837 -13.148 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.435 0.992 -15.544 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.540 -0.173 -14.992 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.094 1.353 -15.490 1.00 2.29 H new ATOM 653 N VAL A 43 -6.342 0.162 -10.484 1.00 0.42 N ATOM 654 CA VAL A 43 -7.472 -0.504 -9.856 1.00 0.41 C ATOM 655 C VAL A 43 -7.022 -1.705 -9.037 1.00 0.39 C ATOM 656 O VAL A 43 -6.445 -2.654 -9.570 1.00 0.54 O ATOM 657 CB VAL A 43 -8.503 -0.974 -10.909 1.00 0.46 C ATOM 658 CG1 VAL A 43 -9.678 -1.681 -10.243 1.00 0.50 C ATOM 659 CG2 VAL A 43 -8.992 0.199 -11.747 1.00 0.51 C ATOM 0 H VAL A 43 -5.987 -0.308 -11.317 1.00 0.42 H new ATOM 0 HA VAL A 43 -7.939 0.226 -9.195 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.007 -1.685 -11.570 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.389 -2.002 -11.005 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.316 -2.551 -9.695 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.171 -0.996 -9.552 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -9.716 -0.155 -12.481 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.464 0.938 -11.099 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.147 0.655 -12.262 1.00 0.51 H new ATOM 669 N MET A 44 -7.267 -1.653 -7.738 1.00 0.31 N ATOM 670 CA MET A 44 -7.083 -2.815 -6.887 1.00 0.31 C ATOM 671 C MET A 44 -8.433 -3.422 -6.567 1.00 0.29 C ATOM 672 O MET A 44 -9.398 -2.703 -6.334 1.00 0.40 O ATOM 673 CB MET A 44 -6.380 -2.455 -5.578 1.00 0.39 C ATOM 674 CG MET A 44 -4.947 -2.006 -5.753 1.00 0.49 C ATOM 675 SD MET A 44 -4.662 -0.367 -5.070 1.00 0.59 S ATOM 676 CE MET A 44 -4.998 -0.621 -3.330 1.00 0.69 C ATOM 0 H MET A 44 -7.594 -0.819 -7.251 1.00 0.31 H new ATOM 0 HA MET A 44 -6.457 -3.526 -7.426 1.00 0.31 H new ATOM 0 HB2 MET A 44 -6.940 -1.662 -5.083 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.400 -3.321 -4.916 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.282 -2.721 -5.268 1.00 0.49 H new ATOM 0 HG3 MET A 44 -4.695 -2.005 -6.813 1.00 0.49 H new ATOM 0 HE1 MET A 44 -5.618 0.194 -2.956 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.523 -1.567 -3.195 1.00 0.69 H new ATOM 0 HE3 MET A 44 -4.059 -0.645 -2.778 1.00 0.69 H new ATOM 686 N GLU A 45 -8.506 -4.732 -6.565 1.00 0.32 N ATOM 687 CA GLU A 45 -9.720 -5.409 -6.162 1.00 0.29 C ATOM 688 C GLU A 45 -9.361 -6.574 -5.254 1.00 0.27 C ATOM 689 O GLU A 45 -8.649 -7.498 -5.661 1.00 0.35 O ATOM 690 CB GLU A 45 -10.508 -5.882 -7.379 1.00 0.39 C ATOM 691 CG GLU A 45 -11.886 -6.409 -7.034 1.00 0.39 C ATOM 692 CD GLU A 45 -12.695 -6.734 -8.267 1.00 0.52 C ATOM 693 OE1 GLU A 45 -13.385 -5.831 -8.785 1.00 0.75 O ATOM 694 OE2 GLU A 45 -12.638 -7.886 -8.733 1.00 0.73 O ATOM 0 H GLU A 45 -7.742 -5.351 -6.837 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.357 -4.714 -5.615 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.609 -5.055 -8.082 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.944 -6.665 -7.886 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.788 -7.304 -6.419 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.418 -5.668 -6.437 1.00 0.39 H new ATOM 701 N THR A 46 -9.813 -6.510 -4.012 1.00 0.22 N ATOM 702 CA THR A 46 -9.485 -7.531 -3.031 1.00 0.26 C ATOM 703 C THR A 46 -10.175 -8.845 -3.384 1.00 0.31 C ATOM 704 O THR A 46 -10.999 -8.898 -4.302 1.00 0.31 O ATOM 705 CB THR A 46 -9.891 -7.096 -1.603 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.311 -7.181 -1.441 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.440 -5.668 -1.330 1.00 0.33 C ATOM 0 H THR A 46 -10.409 -5.761 -3.659 1.00 0.22 H new ATOM 0 HA THR A 46 -8.404 -7.672 -3.050 1.00 0.26 H new ATOM 0 HB THR A 46 -9.405 -7.767 -0.895 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.517 -7.639 -0.600 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.735 -5.380 -0.321 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.356 -5.605 -1.424 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.906 -4.995 -2.050 1.00 0.33 H new ATOM 715 N ARG A 47 -9.849 -9.903 -2.657 1.00 0.46 N ATOM 716 CA ARG A 47 -10.479 -11.200 -2.880 1.00 0.55 C ATOM 717 C ARG A 47 -11.955 -11.156 -2.484 1.00 0.48 C ATOM 718 O ARG A 47 -12.714 -12.077 -2.776 1.00 0.53 O ATOM 719 CB ARG A 47 -9.755 -12.285 -2.087 1.00 0.82 C ATOM 720 CG ARG A 47 -8.303 -12.472 -2.491 1.00 1.00 C ATOM 721 CD ARG A 47 -7.634 -13.548 -1.652 1.00 0.98 C ATOM 722 NE ARG A 47 -7.760 -13.273 -0.224 1.00 1.56 N ATOM 723 CZ ARG A 47 -7.393 -14.115 0.740 1.00 2.17 C ATOM 724 NH1 ARG A 47 -6.815 -15.270 0.441 1.00 2.46 N ATOM 725 NH2 ARG A 47 -7.597 -13.785 2.007 1.00 3.05 N ATOM 0 H ARG A 47 -9.155 -9.892 -1.910 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.411 -11.436 -3.942 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.799 -12.037 -1.026 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.283 -13.230 -2.216 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.248 -12.743 -3.545 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.766 -11.530 -2.375 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.081 -14.516 -1.877 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -6.579 -13.614 -1.918 1.00 0.98 H new ATOM 0 HE ARG A 47 -8.156 -12.375 0.054 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -6.648 -15.520 -0.534 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -6.537 -15.909 1.186 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -8.032 -12.892 2.238 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -7.319 -14.424 2.752 1.00 3.05 H new ATOM 739 N ASP A 48 -12.349 -10.070 -1.828 1.00 0.45 N ATOM 740 CA ASP A 48 -13.730 -9.883 -1.397 1.00 0.50 C ATOM 741 C ASP A 48 -14.549 -9.251 -2.510 1.00 0.41 C ATOM 742 O ASP A 48 -15.775 -9.172 -2.427 1.00 0.54 O ATOM 743 CB ASP A 48 -13.796 -8.969 -0.170 1.00 0.63 C ATOM 744 CG ASP A 48 -12.756 -9.301 0.873 1.00 1.33 C ATOM 745 OD1 ASP A 48 -13.026 -10.184 1.720 1.00 1.66 O ATOM 746 OD2 ASP A 48 -11.667 -8.692 0.853 1.00 2.02 O ATOM 0 H ASP A 48 -11.726 -9.301 -1.582 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.134 -10.864 -1.146 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.666 -7.934 -0.488 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.787 -9.043 0.278 1.00 0.63 H new ATOM 751 N GLY A 49 -13.861 -8.797 -3.548 1.00 0.30 N ATOM 752 CA GLY A 49 -14.516 -8.038 -4.592 1.00 0.34 C ATOM 753 C GLY A 49 -14.604 -6.569 -4.226 1.00 0.33 C ATOM 754 O GLY A 49 -15.554 -5.880 -4.604 1.00 0.46 O ATOM 0 H GLY A 49 -12.861 -8.941 -3.685 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.967 -8.151 -5.527 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.517 -8.435 -4.761 1.00 0.34 H new ATOM 758 N THR A 50 -13.621 -6.103 -3.466 1.00 0.27 N ATOM 759 CA THR A 50 -13.573 -4.720 -3.022 1.00 0.30 C ATOM 760 C THR A 50 -12.607 -3.920 -3.885 1.00 0.27 C ATOM 761 O THR A 50 -11.408 -4.202 -3.910 1.00 0.27 O ATOM 762 CB THR A 50 -13.123 -4.637 -1.551 1.00 0.34 C ATOM 763 OG1 THR A 50 -13.904 -5.537 -0.749 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.266 -3.217 -1.019 1.00 0.41 C ATOM 0 H THR A 50 -12.839 -6.672 -3.142 1.00 0.27 H new ATOM 0 HA THR A 50 -14.576 -4.302 -3.115 1.00 0.30 H new ATOM 0 HB THR A 50 -12.072 -4.922 -1.498 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.612 -5.481 0.185 1.00 0.41 H new ATOM 0 HG21 THR A 50 -12.942 -3.184 0.021 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.649 -2.542 -1.613 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.309 -2.907 -1.084 1.00 0.41 H new ATOM 772 N LYS A 51 -13.130 -2.933 -4.594 1.00 0.30 N ATOM 773 CA LYS A 51 -12.313 -2.131 -5.488 1.00 0.32 C ATOM 774 C LYS A 51 -11.756 -0.905 -4.777 1.00 0.32 C ATOM 775 O LYS A 51 -12.494 -0.140 -4.152 1.00 0.41 O ATOM 776 CB LYS A 51 -13.117 -1.708 -6.713 1.00 0.41 C ATOM 777 CG LYS A 51 -12.515 -2.186 -8.022 1.00 0.58 C ATOM 778 CD LYS A 51 -13.359 -1.746 -9.198 1.00 0.63 C ATOM 779 CE LYS A 51 -14.721 -2.415 -9.185 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.686 -3.779 -9.771 1.00 1.29 N ATOM 0 H LYS A 51 -14.115 -2.669 -4.568 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.473 -2.746 -5.812 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.132 -2.096 -6.625 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -13.192 -0.621 -6.732 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -11.504 -1.792 -8.127 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -12.434 -3.273 -8.014 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -13.484 -0.663 -9.173 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -12.843 -1.986 -10.128 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -15.085 -2.472 -8.159 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -15.430 -1.801 -9.741 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -15.608 -4.240 -9.633 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -14.480 -3.715 -10.788 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -13.946 -4.339 -9.302 1.00 1.29 H new ATOM 794 N ILE A 52 -10.450 -0.737 -4.880 1.00 0.28 N ATOM 795 CA ILE A 52 -9.748 0.377 -4.267 1.00 0.30 C ATOM 796 C ILE A 52 -8.858 1.044 -5.311 1.00 0.28 C ATOM 797 O ILE A 52 -8.183 0.360 -6.083 1.00 0.34 O ATOM 798 CB ILE A 52 -8.895 -0.101 -3.072 1.00 0.34 C ATOM 799 CG1 ILE A 52 -9.776 -0.816 -2.043 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.172 1.071 -2.425 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.004 -1.421 -0.892 1.00 0.44 C ATOM 0 H ILE A 52 -9.842 -1.374 -5.395 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.480 1.094 -3.894 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.148 -0.803 -3.442 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.504 -0.108 -1.647 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.338 -1.604 -2.545 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.577 0.713 -1.585 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.518 1.544 -3.157 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -8.903 1.797 -2.068 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -9.696 -1.909 -0.206 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.295 -2.155 -1.275 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.463 -0.636 -0.364 1.00 0.44 H new ATOM 813 N ILE A 53 -8.871 2.367 -5.352 1.00 0.38 N ATOM 814 CA ILE A 53 -8.134 3.104 -6.374 1.00 0.40 C ATOM 815 C ILE A 53 -6.987 3.883 -5.782 1.00 0.43 C ATOM 816 O ILE A 53 -7.193 4.778 -4.967 1.00 0.56 O ATOM 817 CB ILE A 53 -9.045 4.079 -7.150 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.097 3.308 -7.944 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.226 4.985 -8.068 1.00 0.61 C ATOM 820 CD1 ILE A 53 -9.534 2.144 -8.726 1.00 0.85 C ATOM 0 H ILE A 53 -9.382 2.954 -4.692 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.744 2.354 -7.062 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.556 4.715 -6.427 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.859 2.939 -7.258 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -10.593 3.992 -8.633 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.894 5.661 -8.602 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.522 5.566 -7.472 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.677 4.375 -8.786 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -10.339 1.644 -9.265 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -8.793 2.508 -9.437 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -9.063 1.439 -8.041 1.00 0.85 H new ATOM 832 N MET A 54 -5.788 3.540 -6.228 1.00 0.45 N ATOM 833 CA MET A 54 -4.582 4.252 -5.830 1.00 0.56 C ATOM 834 C MET A 54 -4.696 5.714 -6.251 1.00 0.57 C ATOM 835 O MET A 54 -4.462 6.060 -7.409 1.00 0.87 O ATOM 836 CB MET A 54 -3.359 3.632 -6.496 1.00 0.68 C ATOM 837 CG MET A 54 -2.117 3.612 -5.616 1.00 0.74 C ATOM 838 SD MET A 54 -2.204 2.308 -4.372 1.00 0.72 S ATOM 839 CE MET A 54 -0.658 2.507 -3.504 1.00 0.88 C ATOM 0 H MET A 54 -5.623 2.766 -6.872 1.00 0.45 H new ATOM 0 HA MET A 54 -4.471 4.183 -4.748 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.598 2.611 -6.792 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.136 4.185 -7.409 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.233 3.465 -6.237 1.00 0.74 H new ATOM 0 HG3 MET A 54 -2.004 4.578 -5.124 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.750 2.096 -2.499 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.131 1.980 -4.041 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.410 3.566 -3.442 1.00 0.88 H new ATOM 849 N LYS A 55 -5.082 6.554 -5.318 1.00 0.71 N ATOM 850 CA LYS A 55 -5.371 7.943 -5.607 1.00 0.78 C ATOM 851 C LYS A 55 -4.341 8.840 -4.915 1.00 1.43 C ATOM 852 O LYS A 55 -3.390 8.338 -4.310 1.00 2.27 O ATOM 853 CB LYS A 55 -6.802 8.231 -5.135 1.00 1.18 C ATOM 854 CG LYS A 55 -7.444 9.473 -5.722 1.00 1.66 C ATOM 855 CD LYS A 55 -8.938 9.482 -5.438 1.00 2.11 C ATOM 856 CE LYS A 55 -9.576 10.819 -5.772 1.00 2.40 C ATOM 857 NZ LYS A 55 -9.143 11.884 -4.834 1.00 2.84 N ATOM 0 H LYS A 55 -5.205 6.296 -4.339 1.00 0.71 H new ATOM 0 HA LYS A 55 -5.304 8.150 -6.675 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -7.426 7.371 -5.378 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -6.796 8.325 -4.049 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.981 10.364 -5.298 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -7.272 9.505 -6.798 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -9.421 8.696 -6.018 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -9.108 9.253 -4.386 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -9.313 11.103 -6.791 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -10.661 10.723 -5.737 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -9.775 12.705 -4.925 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -9.181 11.524 -3.859 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -8.169 12.171 -5.060 1.00 2.84 H new ATOM 871 N GLY A 56 -4.536 10.156 -4.978 1.00 1.46 N ATOM 872 CA GLY A 56 -3.575 11.093 -4.407 1.00 2.18 C ATOM 873 C GLY A 56 -3.584 11.110 -2.887 1.00 2.19 C ATOM 874 O GLY A 56 -3.044 12.024 -2.264 1.00 2.50 O ATOM 0 H GLY A 56 -5.346 10.594 -5.416 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -2.575 10.834 -4.755 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -3.792 12.095 -4.776 1.00 2.18 H new ATOM 878 N ASN A 57 -4.204 10.100 -2.298 1.00 2.02 N ATOM 879 CA ASN A 57 -4.267 9.953 -0.851 1.00 2.15 C ATOM 880 C ASN A 57 -3.473 8.734 -0.397 1.00 1.68 C ATOM 881 O ASN A 57 -3.227 8.557 0.794 1.00 1.87 O ATOM 882 CB ASN A 57 -5.725 9.821 -0.391 1.00 2.49 C ATOM 883 CG ASN A 57 -6.535 8.902 -1.291 1.00 2.39 C ATOM 884 OD1 ASN A 57 -7.180 9.360 -2.232 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.499 7.605 -1.023 1.00 2.01 N ATOM 0 H ASN A 57 -4.679 9.357 -2.810 1.00 2.02 H new ATOM 0 HA ASN A 57 -3.829 10.844 -0.401 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -5.748 9.439 0.629 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -6.188 10.808 -0.372 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.018 6.949 -1.607 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -5.952 7.262 -0.233 1.00 2.01 H new ATOM 892 N GLU A 58 -3.065 7.902 -1.350 1.00 1.20 N ATOM 893 CA GLU A 58 -2.409 6.633 -1.031 1.00 0.96 C ATOM 894 C GLU A 58 -1.196 6.379 -1.921 1.00 1.36 C ATOM 895 O GLU A 58 -0.596 5.306 -1.877 1.00 2.18 O ATOM 896 CB GLU A 58 -3.414 5.493 -1.174 1.00 0.98 C ATOM 897 CG GLU A 58 -4.269 5.626 -2.412 1.00 1.73 C ATOM 898 CD GLU A 58 -5.374 4.609 -2.486 1.00 2.85 C ATOM 899 OE1 GLU A 58 -5.079 3.454 -2.863 1.00 3.43 O ATOM 900 OE2 GLU A 58 -6.525 4.951 -2.161 1.00 3.54 O ATOM 0 H GLU A 58 -3.175 8.081 -2.348 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.051 6.686 -0.003 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -2.879 4.544 -1.206 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -4.057 5.467 -0.294 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -4.703 6.626 -2.439 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -3.636 5.529 -3.294 1.00 1.73 H new ATOM 907 N ILE A 59 -0.813 7.384 -2.695 1.00 1.30 N ATOM 908 CA ILE A 59 0.282 7.251 -3.645 1.00 1.88 C ATOM 909 C ILE A 59 1.642 7.323 -2.932 1.00 2.09 C ATOM 910 O ILE A 59 2.691 7.098 -3.537 1.00 2.60 O ATOM 911 CB ILE A 59 0.179 8.338 -4.741 1.00 2.49 C ATOM 912 CG1 ILE A 59 1.112 8.013 -5.904 1.00 2.94 C ATOM 913 CG2 ILE A 59 0.478 9.720 -4.171 1.00 3.01 C ATOM 914 CD1 ILE A 59 0.967 8.954 -7.080 1.00 3.35 C ATOM 0 H ILE A 59 -1.248 8.307 -2.683 1.00 1.30 H new ATOM 0 HA ILE A 59 0.205 6.273 -4.120 1.00 1.88 H new ATOM 0 HB ILE A 59 -0.844 8.349 -5.116 1.00 2.49 H new ATOM 0 HG12 ILE A 59 2.143 8.043 -5.551 1.00 2.94 H new ATOM 0 HG13 ILE A 59 0.919 6.994 -6.239 1.00 2.94 H new ATOM 0 HG21 ILE A 59 0.399 10.465 -4.963 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -0.238 9.951 -3.382 1.00 3.01 H new ATOM 0 HG23 ILE A 59 1.487 9.733 -3.760 1.00 3.01 H new ATOM 0 HD11 ILE A 59 1.661 8.661 -7.868 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -0.054 8.907 -7.460 1.00 3.35 H new ATOM 0 HD13 ILE A 59 1.189 9.972 -6.761 1.00 3.35 H new ATOM 926 N PHE A 60 1.605 7.622 -1.637 1.00 2.28 N ATOM 927 CA PHE A 60 2.814 7.681 -0.815 1.00 2.66 C ATOM 928 C PHE A 60 3.498 6.316 -0.741 1.00 1.77 C ATOM 929 O PHE A 60 4.725 6.241 -0.669 1.00 2.14 O ATOM 930 CB PHE A 60 2.472 8.181 0.590 1.00 3.63 C ATOM 931 CG PHE A 60 3.638 8.215 1.538 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.573 9.237 1.476 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.795 7.224 2.496 1.00 4.39 C ATOM 934 CE1 PHE A 60 5.640 9.270 2.350 1.00 4.56 C ATOM 935 CE2 PHE A 60 4.862 7.251 3.372 1.00 4.85 C ATOM 936 CZ PHE A 60 5.785 8.276 3.300 1.00 4.87 C ATOM 0 H PHE A 60 0.745 7.829 -1.129 1.00 2.28 H new ATOM 0 HA PHE A 60 3.508 8.380 -1.282 1.00 2.66 H new ATOM 0 HB2 PHE A 60 2.052 9.184 0.513 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.696 7.542 1.011 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.465 10.016 0.735 1.00 4.13 H new ATOM 0 HD2 PHE A 60 3.074 6.422 2.557 1.00 4.39 H new ATOM 0 HE1 PHE A 60 6.361 10.072 2.292 1.00 4.56 H new ATOM 0 HE2 PHE A 60 4.975 6.472 4.112 1.00 4.85 H new ATOM 0 HZ PHE A 60 6.619 8.301 3.985 1.00 4.87 H new ATOM 946 N ARG A 61 2.693 5.249 -0.768 1.00 1.34 N ATOM 947 CA ARG A 61 3.204 3.874 -0.777 1.00 1.41 C ATOM 948 C ARG A 61 3.885 3.528 0.548 1.00 1.27 C ATOM 949 O ARG A 61 3.433 3.948 1.612 1.00 1.80 O ATOM 950 CB ARG A 61 4.184 3.683 -1.930 1.00 2.01 C ATOM 951 CG ARG A 61 3.618 4.052 -3.284 1.00 2.97 C ATOM 952 CD ARG A 61 4.750 4.250 -4.276 1.00 3.85 C ATOM 953 NE ARG A 61 4.302 4.417 -5.653 1.00 4.38 N ATOM 954 CZ ARG A 61 4.860 3.778 -6.682 1.00 5.08 C ATOM 955 NH1 ARG A 61 5.821 2.880 -6.471 1.00 5.37 N ATOM 956 NH2 ARG A 61 4.461 4.044 -7.920 1.00 5.75 N ATOM 0 H ARG A 61 1.675 5.313 -0.784 1.00 1.34 H new ATOM 0 HA ARG A 61 2.356 3.202 -0.911 1.00 1.41 H new ATOM 0 HB2 ARG A 61 5.073 4.286 -1.742 1.00 2.01 H new ATOM 0 HB3 ARG A 61 4.504 2.641 -1.953 1.00 2.01 H new ATOM 0 HG2 ARG A 61 2.948 3.267 -3.635 1.00 2.97 H new ATOM 0 HG3 ARG A 61 3.027 4.964 -3.205 1.00 2.97 H new ATOM 0 HD2 ARG A 61 5.328 5.126 -3.983 1.00 3.85 H new ATOM 0 HD3 ARG A 61 5.421 3.393 -4.223 1.00 3.85 H new ATOM 0 HE ARG A 61 3.526 5.052 -5.838 1.00 4.38 H new ATOM 0 HH11 ARG A 61 6.132 2.680 -5.520 1.00 5.37 H new ATOM 0 HH12 ARG A 61 6.246 2.393 -7.260 1.00 5.37 H new ATOM 0 HH21 ARG A 61 3.729 4.736 -8.082 1.00 5.75 H new ATOM 0 HH22 ARG A 61 4.886 3.557 -8.709 1.00 5.75 H new ATOM 970 N LEU A 62 4.966 2.753 0.480 1.00 1.17 N ATOM 971 CA LEU A 62 5.653 2.312 1.685 1.00 1.24 C ATOM 972 C LEU A 62 6.993 3.000 1.825 1.00 1.69 C ATOM 973 O LEU A 62 7.219 3.776 2.754 1.00 2.20 O ATOM 974 CB LEU A 62 5.903 0.802 1.686 1.00 1.13 C ATOM 975 CG LEU A 62 4.826 -0.061 1.050 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.113 -0.258 -0.426 1.00 1.43 C ATOM 977 CD2 LEU A 62 4.731 -1.394 1.767 1.00 1.34 C ATOM 0 H LEU A 62 5.380 2.421 -0.391 1.00 1.17 H new ATOM 0 HA LEU A 62 4.999 2.571 2.518 1.00 1.24 H new ATOM 0 HB2 LEU A 62 6.843 0.611 1.169 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.035 0.478 2.718 1.00 1.13 H new ATOM 0 HG LEU A 62 3.866 0.446 1.144 1.00 1.09 H new ATOM 0 HD11 LEU A 62 4.333 -0.878 -0.869 1.00 1.43 H new ATOM 0 HD12 LEU A 62 5.133 0.711 -0.925 1.00 1.43 H new ATOM 0 HD13 LEU A 62 6.079 -0.749 -0.547 1.00 1.43 H new ATOM 0 HD21 LEU A 62 3.956 -2.003 1.302 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.688 -1.912 1.701 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.481 -1.227 2.815 1.00 1.34 H new