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 176:sc= 0.199 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 26 MET CE :methyl 167:sc= 0 (180deg=0) USER MOD Set 2.2: A 57 ASN : amide:sc=5.71e-05 X(o=5.7e-05,f=-0.38) USER MOD Set 3.1: A 3 MET CE :methyl 171:sc= -5.64! (180deg=-5.9!) USER MOD Set 3.2: A 19 HIS : no HD1:sc= -3.51! C(o=-9.1!,f=-14!) USER MOD Set 4.1: A 16 SER OG : rot -105:sc= 1.21 USER MOD Set 4.2: A 38 MET CE :methyl -144:sc= -0.292 (180deg=-0.792) USER MOD Set 5.1: A 4 SER OG : rot -74:sc= 1.08 USER MOD Set 5.2: A 5 ASN : amide:sc= 0 X(o=1.1,f=1.1) 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= -0.101 USER MOD Single : A 13 GLN : amide:sc= -1.69 K(o=-1.7,f=-6.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= 0.959 (180deg=0.585) USER MOD Single : A 28 MET CE :methyl -139:sc= -4.55! (180deg=-7.32!) USER MOD Single : A 30 ASN : amide:sc= -7.54! C(o=-7.5!,f=-2.5!) USER MOD Single : A 31 LYS NZ :NH3+ -177:sc= 0.0959 (180deg=-0.0259) USER MOD Single : A 34 LYS NZ :NH3+ -134:sc= -0.409 (180deg=-1.8!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -113:sc= -3.49 (180deg=-8.91!) USER MOD Single : A 37 ASN : amide:sc= -0.17 X(o=-0.17,f=-0.027) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -154:sc= -3.09 (180deg=-6.53!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 173:sc= -1.73 (180deg=-1.86) USER MOD Single : A 55 LYS NZ :NH3+ -174:sc=-0.000375 (180deg=-0.0342) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 8.420 -1.675 8.549 1.00 1.46 N ATOM 20 CA ASP A 2 8.365 -2.405 9.811 1.00 1.49 C ATOM 21 C ASP A 2 6.936 -2.755 10.198 1.00 1.38 C ATOM 22 O ASP A 2 6.692 -3.406 11.216 1.00 2.02 O ATOM 23 CB ASP A 2 9.011 -1.582 10.923 1.00 1.67 C ATOM 24 CG ASP A 2 8.469 -0.166 11.002 1.00 2.47 C ATOM 25 OD1 ASP A 2 7.256 0.020 10.771 1.00 3.19 O ATOM 26 OD2 ASP A 2 9.244 0.763 11.310 1.00 2.86 O ATOM 0 HA ASP A 2 8.915 -3.336 9.676 1.00 1.49 H new ATOM 0 HB2 ASP A 2 8.849 -2.081 11.878 1.00 1.67 H new ATOM 0 HB3 ASP A 2 10.088 -1.545 10.761 1.00 1.67 H new ATOM 31 N MET A 3 6.008 -2.310 9.368 1.00 1.15 N ATOM 32 CA MET A 3 4.583 -2.560 9.558 1.00 1.05 C ATOM 33 C MET A 3 4.082 -2.059 10.915 1.00 1.07 C ATOM 34 O MET A 3 3.139 -2.612 11.480 1.00 1.14 O ATOM 35 CB MET A 3 4.304 -4.055 9.402 1.00 1.24 C ATOM 36 CG MET A 3 4.666 -4.594 8.026 1.00 1.36 C ATOM 37 SD MET A 3 3.310 -4.501 6.831 1.00 1.67 S ATOM 38 CE MET A 3 3.051 -2.736 6.714 1.00 2.13 C ATOM 0 H MET A 3 6.221 -1.760 8.536 1.00 1.15 H new ATOM 0 HA MET A 3 4.039 -2.002 8.796 1.00 1.05 H new ATOM 0 HB2 MET A 3 4.865 -4.603 10.159 1.00 1.24 H new ATOM 0 HB3 MET A 3 3.247 -4.242 9.591 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.519 -4.036 7.639 1.00 1.36 H new ATOM 0 HG3 MET A 3 4.982 -5.632 8.124 1.00 1.36 H new ATOM 0 HE1 MET A 3 2.359 -2.523 5.899 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.634 -2.367 7.651 1.00 2.13 H new ATOM 0 HE3 MET A 3 4.002 -2.241 6.520 1.00 2.13 H new ATOM 48 N SER A 4 4.695 -1.001 11.430 1.00 1.15 N ATOM 49 CA SER A 4 4.239 -0.413 12.680 1.00 1.28 C ATOM 50 C SER A 4 3.071 0.541 12.429 1.00 1.07 C ATOM 51 O SER A 4 2.195 0.714 13.279 1.00 1.18 O ATOM 52 CB SER A 4 5.387 0.327 13.374 1.00 1.60 C ATOM 53 OG SER A 4 5.935 1.326 12.535 1.00 2.47 O ATOM 0 H SER A 4 5.499 -0.538 11.007 1.00 1.15 H new ATOM 0 HA SER A 4 3.897 -1.217 13.332 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.025 0.782 14.296 1.00 1.60 H new ATOM 0 HB3 SER A 4 6.165 -0.384 13.653 1.00 1.60 H new ATOM 0 HG SER A 4 6.476 0.905 11.835 1.00 2.47 H new ATOM 59 N ASN A 5 3.052 1.137 11.244 1.00 0.92 N ATOM 60 CA ASN A 5 2.070 2.168 10.922 1.00 0.84 C ATOM 61 C ASN A 5 0.821 1.591 10.265 1.00 0.63 C ATOM 62 O ASN A 5 -0.139 2.315 10.025 1.00 0.61 O ATOM 63 CB ASN A 5 2.683 3.214 9.984 1.00 1.04 C ATOM 64 CG ASN A 5 3.927 3.871 10.552 1.00 1.37 C ATOM 65 OD1 ASN A 5 5.041 3.391 10.344 1.00 1.95 O ATOM 66 ND2 ASN A 5 3.750 4.974 11.263 1.00 1.83 N ATOM 0 H ASN A 5 3.704 0.925 10.489 1.00 0.92 H new ATOM 0 HA ASN A 5 1.779 2.630 11.866 1.00 0.84 H new ATOM 0 HB2 ASN A 5 2.932 2.740 9.035 1.00 1.04 H new ATOM 0 HB3 ASN A 5 1.939 3.982 9.771 1.00 1.04 H new ATOM 0 HD21 ASN A 5 4.554 5.458 11.662 1.00 1.83 H new ATOM 0 HD22 ASN A 5 2.809 5.339 11.412 1.00 1.83 H new ATOM 73 N VAL A 6 0.821 0.297 9.973 1.00 0.58 N ATOM 74 CA VAL A 6 -0.284 -0.309 9.236 1.00 0.45 C ATOM 75 C VAL A 6 -1.439 -0.671 10.166 1.00 0.46 C ATOM 76 O VAL A 6 -1.227 -1.156 11.278 1.00 0.57 O ATOM 77 CB VAL A 6 0.175 -1.561 8.455 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.745 -2.607 9.397 1.00 1.05 C ATOM 79 CG2 VAL A 6 -0.963 -2.142 7.632 1.00 1.12 C ATOM 0 H VAL A 6 1.566 -0.350 10.232 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.634 0.435 8.520 1.00 0.45 H new ATOM 0 HB VAL A 6 0.964 -1.254 7.768 1.00 0.47 H new ATOM 0 HG11 VAL A 6 1.061 -3.479 8.824 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.602 -2.191 9.927 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.018 -2.903 10.117 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.610 -3.022 7.094 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -1.782 -2.425 8.293 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.314 -1.396 6.919 1.00 1.12 H new ATOM 89 N VAL A 7 -2.659 -0.406 9.717 1.00 0.41 N ATOM 90 CA VAL A 7 -3.847 -0.724 10.497 1.00 0.48 C ATOM 91 C VAL A 7 -4.801 -1.640 9.717 1.00 0.44 C ATOM 92 O VAL A 7 -5.509 -2.463 10.305 1.00 0.58 O ATOM 93 CB VAL A 7 -4.580 0.566 10.941 1.00 0.58 C ATOM 94 CG1 VAL A 7 -5.033 1.384 9.743 1.00 1.33 C ATOM 95 CG2 VAL A 7 -5.755 0.240 11.852 1.00 1.12 C ATOM 0 H VAL A 7 -2.852 0.029 8.815 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.519 -1.259 11.388 1.00 0.48 H new ATOM 0 HB VAL A 7 -3.871 1.170 11.507 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.544 2.283 10.088 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.166 1.666 9.146 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -5.715 0.790 9.134 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -6.252 1.163 12.149 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -6.461 -0.398 11.321 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.394 -0.280 12.740 1.00 1.12 H new ATOM 105 N LYS A 8 -4.810 -1.508 8.394 1.00 0.35 N ATOM 106 CA LYS A 8 -5.720 -2.273 7.546 1.00 0.40 C ATOM 107 C LYS A 8 -4.945 -2.976 6.433 1.00 0.32 C ATOM 108 O LYS A 8 -3.909 -2.491 5.988 1.00 0.39 O ATOM 109 CB LYS A 8 -6.776 -1.338 6.937 1.00 0.57 C ATOM 110 CG LYS A 8 -7.854 -2.047 6.133 1.00 0.84 C ATOM 111 CD LYS A 8 -8.813 -2.823 7.021 1.00 0.84 C ATOM 112 CE LYS A 8 -9.821 -3.595 6.189 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.848 -4.276 7.020 1.00 1.76 N ATOM 0 H LYS A 8 -4.194 -0.875 7.883 1.00 0.35 H new ATOM 0 HA LYS A 8 -6.217 -3.027 8.156 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.251 -0.774 7.740 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.275 -0.615 6.293 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.412 -1.314 5.551 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.386 -2.729 5.423 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -8.253 -3.513 7.652 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -9.336 -2.135 7.686 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -10.314 -2.912 5.497 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.297 -4.337 5.586 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.510 -4.788 6.403 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.384 -4.949 7.663 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -11.369 -3.569 7.576 1.00 1.76 H new ATOM 127 N THR A 9 -5.429 -4.129 6.003 1.00 0.33 N ATOM 128 CA THR A 9 -4.807 -4.846 4.905 1.00 0.29 C ATOM 129 C THR A 9 -5.842 -5.593 4.062 1.00 0.32 C ATOM 130 O THR A 9 -6.718 -6.279 4.590 1.00 0.47 O ATOM 131 CB THR A 9 -3.748 -5.843 5.421 1.00 0.33 C ATOM 132 OG1 THR A 9 -2.694 -5.133 6.087 1.00 0.33 O ATOM 133 CG2 THR A 9 -3.167 -6.666 4.281 1.00 0.36 C ATOM 0 H THR A 9 -6.250 -4.588 6.398 1.00 0.33 H new ATOM 0 HA THR A 9 -4.319 -4.101 4.277 1.00 0.29 H new ATOM 0 HB THR A 9 -4.235 -6.521 6.122 1.00 0.33 H new ATOM 0 HG1 THR A 9 -2.026 -5.771 6.414 1.00 0.33 H new ATOM 0 HG21 THR A 9 -2.424 -7.359 4.675 1.00 0.36 H new ATOM 0 HG22 THR A 9 -3.965 -7.227 3.794 1.00 0.36 H new ATOM 0 HG23 THR A 9 -2.696 -6.002 3.556 1.00 0.36 H new ATOM 141 N TYR A 10 -5.742 -5.426 2.750 1.00 0.26 N ATOM 142 CA TYR A 10 -6.550 -6.187 1.810 1.00 0.28 C ATOM 143 C TYR A 10 -5.615 -6.985 0.906 1.00 0.26 C ATOM 144 O TYR A 10 -4.579 -6.465 0.483 1.00 0.31 O ATOM 145 CB TYR A 10 -7.409 -5.262 0.933 1.00 0.32 C ATOM 146 CG TYR A 10 -8.075 -4.109 1.658 1.00 0.31 C ATOM 147 CD1 TYR A 10 -9.310 -4.257 2.275 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.463 -2.865 1.709 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.911 -3.195 2.923 1.00 0.42 C ATOM 150 CE2 TYR A 10 -8.053 -1.802 2.351 1.00 0.35 C ATOM 151 CZ TYR A 10 -9.276 -1.969 2.959 1.00 0.34 C ATOM 152 OH TYR A 10 -9.867 -0.908 3.602 1.00 0.35 O ATOM 0 H TYR A 10 -5.103 -4.764 2.311 1.00 0.26 H new ATOM 0 HA TYR A 10 -7.214 -6.843 2.373 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.781 -4.856 0.140 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -8.182 -5.861 0.452 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -9.808 -5.215 2.248 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.503 -2.729 1.234 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -10.872 -3.323 3.399 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.560 -0.842 2.378 1.00 0.35 H new ATOM 0 HH TYR A 10 -9.288 -0.121 3.534 1.00 0.35 H new ATOM 162 N ASP A 11 -5.950 -8.235 0.624 1.00 0.29 N ATOM 163 CA ASP A 11 -5.167 -9.011 -0.331 1.00 0.31 C ATOM 164 C ASP A 11 -5.769 -8.830 -1.712 1.00 0.29 C ATOM 165 O ASP A 11 -6.980 -8.983 -1.898 1.00 0.33 O ATOM 166 CB ASP A 11 -5.113 -10.494 0.043 1.00 0.41 C ATOM 167 CG ASP A 11 -3.944 -11.215 -0.619 1.00 1.11 C ATOM 168 OD1 ASP A 11 -2.827 -11.188 -0.062 1.00 1.75 O ATOM 169 OD2 ASP A 11 -4.137 -11.824 -1.691 1.00 1.55 O ATOM 0 H ASP A 11 -6.743 -8.728 1.033 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.139 -8.648 -0.318 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -5.031 -10.591 1.126 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.046 -10.975 -0.250 1.00 0.41 H new ATOM 174 N LEU A 12 -4.933 -8.482 -2.667 1.00 0.27 N ATOM 175 CA LEU A 12 -5.404 -8.075 -3.980 1.00 0.28 C ATOM 176 C LEU A 12 -5.508 -9.240 -4.954 1.00 0.31 C ATOM 177 O LEU A 12 -4.650 -10.122 -4.993 1.00 0.35 O ATOM 178 CB LEU A 12 -4.486 -6.992 -4.560 1.00 0.30 C ATOM 179 CG LEU A 12 -4.771 -5.564 -4.086 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.263 -5.289 -4.077 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.180 -5.318 -2.711 1.00 0.67 C ATOM 0 H LEU A 12 -3.919 -8.472 -2.561 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.409 -7.676 -3.845 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.455 -7.241 -4.308 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.564 -7.018 -5.647 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.296 -4.878 -4.788 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.443 -4.269 -3.737 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.662 -5.412 -5.084 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.758 -5.989 -3.403 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.397 -4.296 -2.399 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.617 -6.016 -1.997 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.100 -5.464 -2.747 1.00 0.67 H new ATOM 193 N GLN A 13 -6.569 -9.210 -5.761 1.00 0.39 N ATOM 194 CA GLN A 13 -6.746 -10.156 -6.862 1.00 0.48 C ATOM 195 C GLN A 13 -5.658 -9.943 -7.907 1.00 0.51 C ATOM 196 O GLN A 13 -5.381 -10.805 -8.740 1.00 0.61 O ATOM 197 CB GLN A 13 -8.112 -9.949 -7.520 1.00 0.66 C ATOM 198 CG GLN A 13 -9.304 -10.294 -6.638 1.00 0.90 C ATOM 199 CD GLN A 13 -9.440 -11.778 -6.352 1.00 0.94 C ATOM 200 OE1 GLN A 13 -8.457 -12.513 -6.297 1.00 1.77 O ATOM 201 NE2 GLN A 13 -10.671 -12.230 -6.175 1.00 1.12 N ATOM 0 H GLN A 13 -7.326 -8.533 -5.670 1.00 0.39 H new ATOM 0 HA GLN A 13 -6.683 -11.169 -6.463 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.196 -8.907 -7.830 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.160 -10.555 -8.425 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.214 -9.757 -5.694 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -10.216 -9.940 -7.119 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -11.462 -11.589 -6.228 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -10.829 -13.220 -5.985 1.00 1.12 H new ATOM 210 N ASP A 14 -5.057 -8.766 -7.837 1.00 0.54 N ATOM 211 CA ASP A 14 -4.002 -8.347 -8.751 1.00 0.71 C ATOM 212 C ASP A 14 -2.742 -9.185 -8.563 1.00 0.68 C ATOM 213 O ASP A 14 -1.867 -9.221 -9.425 1.00 0.90 O ATOM 214 CB ASP A 14 -3.715 -6.863 -8.504 1.00 0.87 C ATOM 215 CG ASP A 14 -2.470 -6.349 -9.203 1.00 1.26 C ATOM 216 OD1 ASP A 14 -2.549 -6.021 -10.405 1.00 1.84 O ATOM 217 OD2 ASP A 14 -1.410 -6.257 -8.543 1.00 1.58 O ATOM 0 H ASP A 14 -5.290 -8.064 -7.135 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.329 -8.496 -9.780 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -4.573 -6.278 -8.836 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.611 -6.697 -7.432 1.00 0.87 H new ATOM 222 N GLY A 15 -2.677 -9.882 -7.441 1.00 0.51 N ATOM 223 CA GLY A 15 -1.504 -10.671 -7.133 1.00 0.60 C ATOM 224 C GLY A 15 -0.644 -9.985 -6.104 1.00 0.50 C ATOM 225 O GLY A 15 0.437 -10.462 -5.750 1.00 0.68 O ATOM 0 H GLY A 15 -3.415 -9.916 -6.738 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -1.808 -11.650 -6.763 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -0.926 -10.838 -8.042 1.00 0.60 H new ATOM 229 N SER A 16 -1.139 -8.863 -5.616 1.00 0.37 N ATOM 230 CA SER A 16 -0.435 -8.077 -4.632 1.00 0.31 C ATOM 231 C SER A 16 -1.188 -8.054 -3.310 1.00 0.23 C ATOM 232 O SER A 16 -2.149 -8.796 -3.115 1.00 0.26 O ATOM 233 CB SER A 16 -0.254 -6.653 -5.151 1.00 0.41 C ATOM 234 OG SER A 16 -1.431 -6.180 -5.788 1.00 0.91 O ATOM 0 H SER A 16 -2.041 -8.475 -5.893 1.00 0.37 H new ATOM 0 HA SER A 16 0.540 -8.532 -4.459 1.00 0.31 H new ATOM 0 HB2 SER A 16 0.004 -5.993 -4.323 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.579 -6.623 -5.854 1.00 0.41 H new ATOM 0 HG SER A 16 -1.302 -6.186 -6.759 1.00 0.91 H new ATOM 240 N LYS A 17 -0.726 -7.214 -2.402 1.00 0.21 N ATOM 241 CA LYS A 17 -1.413 -6.972 -1.150 1.00 0.22 C ATOM 242 C LYS A 17 -1.241 -5.502 -0.793 1.00 0.28 C ATOM 243 O LYS A 17 -0.244 -4.884 -1.169 1.00 0.52 O ATOM 244 CB LYS A 17 -0.856 -7.868 -0.038 1.00 0.28 C ATOM 245 CG LYS A 17 -1.648 -7.789 1.256 1.00 0.66 C ATOM 246 CD LYS A 17 -0.959 -8.521 2.398 1.00 0.84 C ATOM 247 CE LYS A 17 -0.969 -10.024 2.210 1.00 1.06 C ATOM 248 NZ LYS A 17 -0.259 -10.717 3.317 1.00 1.30 N ATOM 0 H LYS A 17 0.136 -6.681 -2.513 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.471 -7.210 -1.256 1.00 0.22 H new ATOM 0 HB2 LYS A 17 -0.845 -8.901 -0.386 1.00 0.28 H new ATOM 0 HB3 LYS A 17 0.178 -7.587 0.160 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -1.790 -6.744 1.530 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -2.639 -8.215 1.100 1.00 0.66 H new ATOM 0 HD2 LYS A 17 0.071 -8.175 2.479 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -1.454 -8.272 3.337 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.999 -10.378 2.159 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -0.498 -10.276 1.260 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -0.285 -11.744 3.157 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 0.730 -10.396 3.350 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -0.725 -10.496 4.220 1.00 1.30 H new ATOM 262 N VAL A 18 -2.210 -4.927 -0.112 1.00 0.20 N ATOM 263 CA VAL A 18 -2.128 -3.528 0.251 1.00 0.23 C ATOM 264 C VAL A 18 -2.108 -3.369 1.763 1.00 0.21 C ATOM 265 O VAL A 18 -2.912 -3.966 2.480 1.00 0.25 O ATOM 266 CB VAL A 18 -3.285 -2.707 -0.367 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.631 -3.159 0.160 1.00 0.31 C ATOM 268 CG2 VAL A 18 -3.087 -1.224 -0.123 1.00 0.34 C ATOM 0 H VAL A 18 -3.057 -5.402 0.199 1.00 0.20 H new ATOM 0 HA VAL A 18 -1.195 -3.137 -0.155 1.00 0.23 H new ATOM 0 HB VAL A 18 -3.273 -2.884 -1.442 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.420 -2.560 -0.296 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.784 -4.210 -0.087 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.659 -3.033 1.242 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.913 -0.669 -0.567 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -3.056 -1.033 0.950 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -2.149 -0.903 -0.576 1.00 0.34 H new ATOM 278 N HIS A 19 -1.157 -2.590 2.250 1.00 0.22 N ATOM 279 CA HIS A 19 -1.061 -2.323 3.673 1.00 0.22 C ATOM 280 C HIS A 19 -1.468 -0.890 3.930 1.00 0.23 C ATOM 281 O HIS A 19 -0.693 0.033 3.697 1.00 0.31 O ATOM 282 CB HIS A 19 0.361 -2.557 4.194 1.00 0.29 C ATOM 283 CG HIS A 19 0.981 -3.844 3.745 1.00 0.28 C ATOM 284 ND1 HIS A 19 0.267 -5.002 3.517 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.263 -4.128 3.436 1.00 0.32 C ATOM 286 CE1 HIS A 19 1.089 -5.941 3.082 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.304 -5.435 3.028 1.00 0.39 N ATOM 0 H HIS A 19 -0.443 -2.133 1.682 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.725 -3.008 4.200 1.00 0.22 H new ATOM 0 HB2 HIS A 19 0.994 -1.731 3.870 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.343 -2.537 5.284 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.102 -3.450 3.499 1.00 0.32 H new ATOM 0 HE1 HIS A 19 0.812 -6.950 2.816 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.141 -5.936 2.730 1.00 0.39 H new ATOM 296 N VAL A 20 -2.685 -0.708 4.395 1.00 0.20 N ATOM 297 CA VAL A 20 -3.221 0.620 4.607 1.00 0.27 C ATOM 298 C VAL A 20 -2.839 1.095 5.994 1.00 0.29 C ATOM 299 O VAL A 20 -3.163 0.454 6.999 1.00 0.35 O ATOM 300 CB VAL A 20 -4.752 0.655 4.431 1.00 0.35 C ATOM 301 CG1 VAL A 20 -5.202 2.050 4.036 1.00 0.57 C ATOM 302 CG2 VAL A 20 -5.194 -0.368 3.395 1.00 0.73 C ATOM 0 H VAL A 20 -3.324 -1.466 4.634 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.796 1.286 3.856 1.00 0.27 H new ATOM 0 HB VAL A 20 -5.219 0.398 5.382 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.285 2.062 3.915 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.916 2.758 4.814 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.728 2.333 3.096 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -6.278 -0.329 3.284 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.723 -0.143 2.438 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.898 -1.366 3.720 1.00 0.73 H new ATOM 312 N PHE A 21 -2.124 2.199 6.040 1.00 0.34 N ATOM 313 CA PHE A 21 -1.539 2.675 7.273 1.00 0.41 C ATOM 314 C PHE A 21 -2.472 3.654 7.984 1.00 0.50 C ATOM 315 O PHE A 21 -3.449 4.125 7.404 1.00 0.57 O ATOM 316 CB PHE A 21 -0.186 3.327 6.989 1.00 0.46 C ATOM 317 CG PHE A 21 0.743 2.471 6.167 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.316 1.336 6.718 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.031 2.783 4.842 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.157 0.536 5.975 1.00 0.50 C ATOM 321 CE2 PHE A 21 1.871 1.980 4.096 1.00 0.49 C ATOM 322 CZ PHE A 21 2.485 0.931 4.643 1.00 0.52 C ATOM 0 H PHE A 21 -1.933 2.788 5.229 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.389 1.823 7.935 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.350 4.271 6.469 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.298 3.565 7.936 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.101 1.075 7.744 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.593 3.662 4.392 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.561 -0.374 6.393 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.033 2.206 3.052 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.227 0.383 4.081 1.00 0.52 H new ATOM 332 N LYS A 22 -2.140 3.959 9.236 1.00 0.56 N ATOM 333 CA LYS A 22 -2.962 4.804 10.106 1.00 0.69 C ATOM 334 C LYS A 22 -3.241 6.178 9.498 1.00 0.82 C ATOM 335 O LYS A 22 -4.245 6.812 9.824 1.00 1.03 O ATOM 336 CB LYS A 22 -2.257 4.985 11.450 1.00 0.78 C ATOM 337 CG LYS A 22 -2.069 3.687 12.216 1.00 0.90 C ATOM 338 CD LYS A 22 -1.028 3.835 13.313 1.00 1.14 C ATOM 339 CE LYS A 22 -0.827 2.534 14.070 1.00 1.17 C ATOM 340 NZ LYS A 22 -1.949 2.243 15.003 1.00 1.77 N ATOM 0 H LYS A 22 -1.286 3.625 9.682 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.920 4.301 10.234 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.282 5.442 11.281 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.833 5.679 12.063 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.019 3.380 12.653 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -1.765 2.898 11.528 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -0.081 4.153 12.877 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -1.338 4.617 14.007 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -0.727 1.714 13.359 1.00 1.17 H new ATOM 0 HE3 LYS A 22 0.106 2.584 14.632 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 -1.766 1.346 15.496 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -2.029 3.011 15.700 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -2.837 2.168 14.466 1.00 1.77 H new ATOM 354 N ASP A 23 -2.355 6.634 8.621 1.00 0.84 N ATOM 355 CA ASP A 23 -2.509 7.949 7.996 1.00 1.06 C ATOM 356 C ASP A 23 -3.666 7.944 6.998 1.00 1.15 C ATOM 357 O ASP A 23 -4.273 8.979 6.723 1.00 1.40 O ATOM 358 CB ASP A 23 -1.214 8.369 7.290 1.00 1.14 C ATOM 359 CG ASP A 23 -1.288 9.774 6.718 1.00 1.26 C ATOM 360 OD1 ASP A 23 -1.103 10.749 7.477 1.00 1.41 O ATOM 361 OD2 ASP A 23 -1.552 9.912 5.509 1.00 1.83 O ATOM 0 H ASP A 23 -1.526 6.119 8.325 1.00 0.84 H new ATOM 0 HA ASP A 23 -2.730 8.669 8.784 1.00 1.06 H new ATOM 0 HB2 ASP A 23 -0.385 8.311 7.996 1.00 1.14 H new ATOM 0 HB3 ASP A 23 -0.998 7.665 6.487 1.00 1.14 H new ATOM 366 N GLY A 24 -3.984 6.767 6.481 1.00 1.05 N ATOM 367 CA GLY A 24 -5.006 6.651 5.461 1.00 1.21 C ATOM 368 C GLY A 24 -4.407 6.321 4.112 1.00 1.09 C ATOM 369 O GLY A 24 -5.126 6.100 3.137 1.00 1.27 O ATOM 0 H GLY A 24 -3.550 5.885 6.752 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.718 5.875 5.744 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -5.563 7.586 5.394 1.00 1.21 H new ATOM 373 N LYS A 25 -3.081 6.299 4.062 1.00 0.85 N ATOM 374 CA LYS A 25 -2.363 5.959 2.842 1.00 0.76 C ATOM 375 C LYS A 25 -2.133 4.455 2.780 1.00 0.55 C ATOM 376 O LYS A 25 -2.269 3.759 3.788 1.00 0.49 O ATOM 377 CB LYS A 25 -1.032 6.710 2.783 1.00 0.92 C ATOM 378 CG LYS A 25 -1.190 8.211 2.964 1.00 1.38 C ATOM 379 CD LYS A 25 -1.973 8.832 1.822 1.00 1.95 C ATOM 380 CE LYS A 25 -2.650 10.129 2.244 1.00 2.74 C ATOM 381 NZ LYS A 25 -1.707 11.080 2.888 1.00 3.23 N ATOM 0 H LYS A 25 -2.479 6.514 4.857 1.00 0.85 H new ATOM 0 HA LYS A 25 -2.962 6.257 1.982 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.368 6.324 3.557 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -0.552 6.513 1.824 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -1.699 8.413 3.907 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -0.206 8.676 3.027 1.00 1.38 H new ATOM 0 HD2 LYS A 25 -1.303 9.027 0.985 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -2.726 8.126 1.470 1.00 1.95 H new ATOM 0 HE2 LYS A 25 -3.098 10.602 1.370 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -3.462 9.903 2.935 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 -2.125 12.032 2.895 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 -1.521 10.776 3.865 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 -0.814 11.098 2.355 1.00 3.23 H new ATOM 395 N MET A 26 -1.779 3.958 1.608 1.00 0.53 N ATOM 396 CA MET A 26 -1.710 2.521 1.390 1.00 0.43 C ATOM 397 C MET A 26 -0.374 2.130 0.795 1.00 0.50 C ATOM 398 O MET A 26 -0.001 2.599 -0.279 1.00 0.90 O ATOM 399 CB MET A 26 -2.821 2.071 0.443 1.00 0.52 C ATOM 400 CG MET A 26 -4.169 2.688 0.745 1.00 0.54 C ATOM 401 SD MET A 26 -5.420 2.233 -0.467 1.00 0.84 S ATOM 402 CE MET A 26 -6.699 3.406 -0.048 1.00 1.06 C ATOM 0 H MET A 26 -1.536 4.524 0.795 1.00 0.53 H new ATOM 0 HA MET A 26 -1.831 2.034 2.357 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.538 2.322 -0.579 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.910 0.986 0.492 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.496 2.373 1.736 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.071 3.773 0.772 1.00 0.54 H new ATOM 0 HE1 MET A 26 -7.450 3.424 -0.838 1.00 1.06 H new ATOM 0 HE2 MET A 26 -7.168 3.113 0.891 1.00 1.06 H new ATOM 0 HE3 MET A 26 -6.262 4.399 0.059 1.00 1.06 H new ATOM 412 N GLY A 27 0.327 1.251 1.477 1.00 0.39 N ATOM 413 CA GLY A 27 1.607 0.808 0.996 1.00 0.45 C ATOM 414 C GLY A 27 1.482 -0.387 0.090 1.00 0.37 C ATOM 415 O GLY A 27 0.794 -1.358 0.419 1.00 0.42 O ATOM 0 H GLY A 27 0.031 0.834 2.360 1.00 0.39 H new ATOM 0 HA2 GLY A 27 2.095 1.622 0.459 1.00 0.45 H new ATOM 0 HA3 GLY A 27 2.246 0.557 1.843 1.00 0.45 H new ATOM 419 N MET A 28 2.145 -0.320 -1.045 1.00 0.45 N ATOM 420 CA MET A 28 2.045 -1.363 -2.039 1.00 0.48 C ATOM 421 C MET A 28 3.152 -2.391 -1.871 1.00 0.46 C ATOM 422 O MET A 28 4.323 -2.109 -2.111 1.00 0.57 O ATOM 423 CB MET A 28 2.079 -0.760 -3.439 1.00 0.62 C ATOM 424 CG MET A 28 0.900 -1.174 -4.302 1.00 0.73 C ATOM 425 SD MET A 28 -0.677 -0.764 -3.554 1.00 0.76 S ATOM 426 CE MET A 28 -1.202 -2.350 -2.916 1.00 0.41 C ATOM 0 H MET A 28 2.762 0.451 -1.301 1.00 0.45 H new ATOM 0 HA MET A 28 1.093 -1.875 -1.900 1.00 0.48 H new ATOM 0 HB2 MET A 28 2.097 0.327 -3.358 1.00 0.62 H new ATOM 0 HB3 MET A 28 3.004 -1.058 -3.933 1.00 0.62 H new ATOM 0 HG2 MET A 28 0.976 -0.685 -5.273 1.00 0.73 H new ATOM 0 HG3 MET A 28 0.945 -2.248 -4.481 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.269 -2.480 -3.097 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.650 -3.145 -3.417 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.008 -2.393 -1.844 1.00 0.41 H new ATOM 436 N GLU A 29 2.760 -3.578 -1.447 1.00 0.41 N ATOM 437 CA GLU A 29 3.671 -4.699 -1.301 1.00 0.45 C ATOM 438 C GLU A 29 2.909 -5.973 -1.571 1.00 0.50 C ATOM 439 O GLU A 29 1.986 -6.316 -0.832 1.00 0.80 O ATOM 440 CB GLU A 29 4.264 -4.764 0.115 1.00 0.52 C ATOM 441 CG GLU A 29 4.996 -6.056 0.424 1.00 0.90 C ATOM 442 CD GLU A 29 5.187 -6.270 1.911 1.00 1.66 C ATOM 443 OE1 GLU A 29 6.180 -5.746 2.460 1.00 2.06 O ATOM 444 OE2 GLU A 29 4.354 -6.954 2.537 1.00 2.22 O ATOM 0 H GLU A 29 1.796 -3.793 -1.193 1.00 0.41 H new ATOM 0 HA GLU A 29 4.492 -4.573 -2.007 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.952 -3.929 0.247 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.460 -4.633 0.840 1.00 0.52 H new ATOM 0 HG2 GLU A 29 4.438 -6.895 0.008 1.00 0.90 H new ATOM 0 HG3 GLU A 29 5.969 -6.045 -0.067 1.00 0.90 H new ATOM 451 N ASN A 30 3.265 -6.661 -2.640 1.00 0.49 N ATOM 452 CA ASN A 30 2.687 -7.963 -2.896 1.00 0.57 C ATOM 453 C ASN A 30 2.897 -8.846 -1.679 1.00 0.57 C ATOM 454 O ASN A 30 3.875 -8.684 -0.955 1.00 0.72 O ATOM 455 CB ASN A 30 3.271 -8.602 -4.162 1.00 0.74 C ATOM 456 CG ASN A 30 4.777 -8.873 -4.118 1.00 0.87 C ATOM 457 OD1 ASN A 30 5.270 -9.761 -4.807 1.00 1.56 O ATOM 458 ND2 ASN A 30 5.522 -8.132 -3.313 1.00 1.08 N ATOM 0 H ASN A 30 3.942 -6.345 -3.335 1.00 0.49 H new ATOM 0 HA ASN A 30 1.618 -7.848 -3.074 1.00 0.57 H new ATOM 0 HB2 ASN A 30 2.754 -9.543 -4.347 1.00 0.74 H new ATOM 0 HB3 ASN A 30 3.060 -7.950 -5.010 1.00 0.74 H new ATOM 0 HD21 ASN A 30 6.528 -8.294 -3.256 1.00 1.08 H new ATOM 0 HD22 ASN A 30 5.091 -7.399 -2.750 1.00 1.08 H new ATOM 465 N LYS A 31 1.969 -9.760 -1.456 1.00 0.60 N ATOM 466 CA LYS A 31 1.935 -10.578 -0.232 1.00 0.67 C ATOM 467 C LYS A 31 3.233 -11.347 0.006 1.00 0.81 C ATOM 468 O LYS A 31 3.444 -11.919 1.074 1.00 0.99 O ATOM 469 CB LYS A 31 0.756 -11.554 -0.259 1.00 0.82 C ATOM 470 CG LYS A 31 0.675 -12.432 -1.499 1.00 0.89 C ATOM 471 CD LYS A 31 0.068 -11.686 -2.673 1.00 1.58 C ATOM 472 CE LYS A 31 -0.870 -12.572 -3.480 1.00 2.00 C ATOM 473 NZ LYS A 31 -1.974 -13.126 -2.649 1.00 2.72 N ATOM 0 H LYS A 31 1.214 -9.964 -2.110 1.00 0.60 H new ATOM 0 HA LYS A 31 1.812 -9.879 0.595 1.00 0.67 H new ATOM 0 HB2 LYS A 31 0.816 -12.197 0.619 1.00 0.82 H new ATOM 0 HB3 LYS A 31 -0.169 -10.984 -0.175 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.673 -12.780 -1.765 1.00 0.89 H new ATOM 0 HG3 LYS A 31 0.077 -13.317 -1.281 1.00 0.89 H new ATOM 0 HD2 LYS A 31 -0.478 -10.816 -2.308 1.00 1.58 H new ATOM 0 HD3 LYS A 31 0.864 -11.315 -3.319 1.00 1.58 H new ATOM 0 HE2 LYS A 31 -1.292 -11.996 -4.304 1.00 2.00 H new ATOM 0 HE3 LYS A 31 -0.303 -13.392 -3.921 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 -2.558 -13.763 -3.228 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 -1.574 -13.655 -1.848 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 -2.563 -12.347 -2.290 1.00 2.72 H new ATOM 487 N PHE A 32 4.086 -11.359 -0.998 1.00 0.88 N ATOM 488 CA PHE A 32 5.397 -11.977 -0.903 1.00 1.15 C ATOM 489 C PHE A 32 6.372 -11.098 -0.110 1.00 1.25 C ATOM 490 O PHE A 32 7.494 -11.510 0.182 1.00 1.58 O ATOM 491 CB PHE A 32 5.915 -12.227 -2.318 1.00 1.33 C ATOM 492 CG PHE A 32 4.919 -12.986 -3.149 1.00 1.42 C ATOM 493 CD1 PHE A 32 4.866 -14.367 -3.084 1.00 1.57 C ATOM 494 CD2 PHE A 32 4.072 -12.328 -4.022 1.00 1.55 C ATOM 495 CE1 PHE A 32 3.984 -15.079 -3.864 1.00 1.72 C ATOM 496 CE2 PHE A 32 3.189 -13.037 -4.814 1.00 1.79 C ATOM 497 CZ PHE A 32 3.011 -14.350 -4.631 1.00 1.84 C ATOM 0 H PHE A 32 3.891 -10.939 -1.907 1.00 0.88 H new ATOM 0 HA PHE A 32 5.315 -12.922 -0.366 1.00 1.15 H new ATOM 0 HB2 PHE A 32 6.138 -11.274 -2.798 1.00 1.33 H new ATOM 0 HB3 PHE A 32 6.850 -12.786 -2.270 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.527 -14.894 -2.411 1.00 1.57 H new ATOM 0 HD2 PHE A 32 4.101 -11.250 -4.085 1.00 1.55 H new ATOM 0 HE1 PHE A 32 4.022 -16.158 -3.899 1.00 1.72 H new ATOM 0 HE2 PHE A 32 2.637 -12.526 -5.589 1.00 1.79 H new ATOM 0 HZ PHE A 32 2.153 -14.853 -5.051 1.00 1.84 H new ATOM 507 N GLY A 33 5.937 -9.879 0.224 1.00 1.02 N ATOM 508 CA GLY A 33 6.754 -8.973 1.015 1.00 1.13 C ATOM 509 C GLY A 33 7.944 -8.463 0.247 1.00 1.18 C ATOM 510 O GLY A 33 9.016 -8.235 0.804 1.00 1.33 O ATOM 0 H GLY A 33 5.027 -9.504 -0.043 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.146 -8.129 1.342 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.096 -9.486 1.914 1.00 1.13 H new ATOM 514 N LYS A 34 7.749 -8.293 -1.045 1.00 1.09 N ATOM 515 CA LYS A 34 8.783 -7.768 -1.910 1.00 1.16 C ATOM 516 C LYS A 34 8.439 -6.330 -2.262 1.00 1.09 C ATOM 517 O LYS A 34 7.260 -5.988 -2.365 1.00 1.06 O ATOM 518 CB LYS A 34 8.884 -8.620 -3.175 1.00 1.21 C ATOM 519 CG LYS A 34 10.187 -8.458 -3.940 1.00 1.70 C ATOM 520 CD LYS A 34 11.408 -8.834 -3.106 1.00 1.87 C ATOM 521 CE LYS A 34 11.429 -10.316 -2.746 1.00 1.99 C ATOM 522 NZ LYS A 34 10.668 -10.609 -1.504 1.00 2.39 N ATOM 0 H LYS A 34 6.875 -8.514 -1.522 1.00 1.09 H new ATOM 0 HA LYS A 34 9.747 -7.796 -1.402 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.765 -9.669 -2.902 1.00 1.21 H new ATOM 0 HB3 LYS A 34 8.055 -8.367 -3.836 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.158 -9.079 -4.835 1.00 1.70 H new ATOM 0 HG3 LYS A 34 10.283 -7.424 -4.272 1.00 1.70 H new ATOM 0 HD2 LYS A 34 12.314 -8.584 -3.658 1.00 1.87 H new ATOM 0 HD3 LYS A 34 11.418 -8.240 -2.192 1.00 1.87 H new ATOM 0 HE2 LYS A 34 11.010 -10.893 -3.570 1.00 1.99 H new ATOM 0 HE3 LYS A 34 12.462 -10.642 -2.621 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 11.229 -11.237 -0.893 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 10.471 -9.721 -1.000 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 9.771 -11.075 -1.748 1.00 2.39 H new ATOM 536 N SER A 35 9.455 -5.503 -2.424 1.00 1.24 N ATOM 537 CA SER A 35 9.251 -4.091 -2.716 1.00 1.24 C ATOM 538 C SER A 35 8.561 -3.927 -4.062 1.00 1.03 C ATOM 539 O SER A 35 9.101 -4.305 -5.105 1.00 1.11 O ATOM 540 CB SER A 35 10.584 -3.345 -2.707 1.00 1.52 C ATOM 541 OG SER A 35 10.405 -1.956 -2.942 1.00 2.05 O ATOM 0 H SER A 35 10.434 -5.783 -2.359 1.00 1.24 H new ATOM 0 HA SER A 35 8.613 -3.665 -1.942 1.00 1.24 H new ATOM 0 HB2 SER A 35 11.078 -3.492 -1.746 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.241 -3.762 -3.470 1.00 1.52 H new ATOM 0 HG SER A 35 11.276 -1.507 -2.928 1.00 2.05 H new ATOM 547 N MET A 36 7.364 -3.367 -4.024 1.00 0.86 N ATOM 548 CA MET A 36 6.544 -3.236 -5.210 1.00 0.70 C ATOM 549 C MET A 36 6.063 -1.803 -5.361 1.00 0.69 C ATOM 550 O MET A 36 5.755 -1.129 -4.380 1.00 0.94 O ATOM 551 CB MET A 36 5.351 -4.193 -5.122 1.00 0.58 C ATOM 552 CG MET A 36 4.499 -4.228 -6.377 1.00 0.87 C ATOM 553 SD MET A 36 3.042 -5.271 -6.200 1.00 0.90 S ATOM 554 CE MET A 36 2.195 -4.430 -4.869 1.00 0.45 C ATOM 0 H MET A 36 6.938 -2.994 -3.176 1.00 0.86 H new ATOM 0 HA MET A 36 7.140 -3.493 -6.086 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.718 -5.198 -4.915 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.726 -3.902 -4.278 1.00 0.58 H new ATOM 0 HG2 MET A 36 4.187 -3.214 -6.627 1.00 0.87 H new ATOM 0 HG3 MET A 36 5.101 -4.591 -7.210 1.00 0.87 H new ATOM 0 HE1 MET A 36 2.187 -5.066 -3.984 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.711 -3.497 -4.642 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.170 -4.214 -5.169 1.00 0.45 H new ATOM 564 N ASN A 37 6.007 -1.348 -6.594 1.00 0.61 N ATOM 565 CA ASN A 37 5.597 0.012 -6.890 1.00 0.63 C ATOM 566 C ASN A 37 4.410 0.001 -7.842 1.00 0.51 C ATOM 567 O ASN A 37 4.500 -0.481 -8.970 1.00 0.64 O ATOM 568 CB ASN A 37 6.774 0.810 -7.471 1.00 0.87 C ATOM 569 CG ASN A 37 7.558 0.021 -8.502 1.00 1.13 C ATOM 570 OD1 ASN A 37 7.322 0.130 -9.704 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.500 -0.787 -8.032 1.00 1.15 N ATOM 0 H ASN A 37 6.242 -1.904 -7.416 1.00 0.61 H new ATOM 0 HA ASN A 37 5.287 0.502 -5.967 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.398 1.725 -7.928 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.441 1.108 -6.662 1.00 0.87 H new ATOM 0 HD21 ASN A 37 9.060 -1.347 -8.676 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.664 -0.848 -7.027 1.00 1.15 H new ATOM 578 N MET A 38 3.286 0.500 -7.362 1.00 0.50 N ATOM 579 CA MET A 38 2.062 0.507 -8.142 1.00 0.52 C ATOM 580 C MET A 38 1.666 1.924 -8.501 1.00 0.58 C ATOM 581 O MET A 38 1.585 2.789 -7.628 1.00 0.63 O ATOM 582 CB MET A 38 0.923 -0.165 -7.370 1.00 0.54 C ATOM 583 CG MET A 38 -0.431 -0.020 -8.046 1.00 0.74 C ATOM 584 SD MET A 38 -1.761 -0.898 -7.201 1.00 0.73 S ATOM 585 CE MET A 38 -1.120 -2.563 -7.109 1.00 0.76 C ATOM 0 H MET A 38 3.195 0.908 -6.431 1.00 0.50 H new ATOM 0 HA MET A 38 2.247 -0.053 -9.058 1.00 0.52 H new ATOM 0 HB2 MET A 38 1.150 -1.224 -7.251 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.869 0.264 -6.369 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.686 1.038 -8.105 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.358 -0.388 -9.069 1.00 0.74 H new ATOM 0 HE1 MET A 38 -1.936 -3.275 -7.234 1.00 0.76 H new ATOM 0 HE2 MET A 38 -0.383 -2.713 -7.898 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.649 -2.718 -6.139 1.00 0.76 H new ATOM 595 N PRO A 39 1.419 2.172 -9.793 1.00 0.67 N ATOM 596 CA PRO A 39 0.946 3.467 -10.275 1.00 0.79 C ATOM 597 C PRO A 39 -0.364 3.865 -9.612 1.00 0.70 C ATOM 598 O PRO A 39 -1.311 3.071 -9.538 1.00 0.79 O ATOM 599 CB PRO A 39 0.748 3.253 -11.782 1.00 0.99 C ATOM 600 CG PRO A 39 0.711 1.775 -11.964 1.00 1.06 C ATOM 601 CD PRO A 39 1.588 1.209 -10.893 1.00 0.75 C ATOM 0 HA PRO A 39 1.646 4.271 -10.048 1.00 0.79 H new ATOM 0 HB2 PRO A 39 -0.176 3.716 -12.128 1.00 0.99 H new ATOM 0 HB3 PRO A 39 1.561 3.700 -12.354 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.307 1.396 -11.876 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.072 1.494 -12.953 1.00 1.06 H new ATOM 0 HD2 PRO A 39 1.277 0.205 -10.604 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.627 1.140 -11.215 1.00 0.75 H new ATOM 609 N GLU A 40 -0.395 5.086 -9.109 1.00 0.75 N ATOM 610 CA GLU A 40 -1.569 5.629 -8.448 1.00 0.81 C ATOM 611 C GLU A 40 -2.746 5.690 -9.419 1.00 0.68 C ATOM 612 O GLU A 40 -2.812 6.574 -10.278 1.00 0.79 O ATOM 613 CB GLU A 40 -1.248 7.029 -7.931 1.00 1.09 C ATOM 614 CG GLU A 40 -2.336 7.658 -7.081 1.00 1.50 C ATOM 615 CD GLU A 40 -2.210 9.165 -7.002 1.00 2.02 C ATOM 616 OE1 GLU A 40 -1.079 9.670 -6.845 1.00 2.58 O ATOM 617 OE2 GLU A 40 -3.243 9.855 -7.137 1.00 2.41 O ATOM 0 H GLU A 40 0.395 5.731 -9.147 1.00 0.75 H new ATOM 0 HA GLU A 40 -1.844 4.983 -7.614 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -0.330 6.983 -7.345 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.050 7.679 -8.783 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -3.311 7.399 -7.494 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.295 7.240 -6.075 1.00 1.50 H new ATOM 624 N GLY A 41 -3.647 4.729 -9.302 1.00 0.68 N ATOM 625 CA GLY A 41 -4.839 4.722 -10.125 1.00 0.66 C ATOM 626 C GLY A 41 -5.325 3.323 -10.440 1.00 0.58 C ATOM 627 O GLY A 41 -6.454 3.148 -10.899 1.00 0.76 O ATOM 0 H GLY A 41 -3.575 3.949 -8.649 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -5.631 5.271 -9.615 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -4.635 5.249 -11.057 1.00 0.66 H new ATOM 631 N LYS A 42 -4.475 2.323 -10.205 1.00 0.50 N ATOM 632 CA LYS A 42 -4.877 0.933 -10.399 1.00 0.47 C ATOM 633 C LYS A 42 -6.100 0.596 -9.560 1.00 0.40 C ATOM 634 O LYS A 42 -6.109 0.807 -8.343 1.00 0.43 O ATOM 635 CB LYS A 42 -3.757 -0.043 -10.029 1.00 0.58 C ATOM 636 CG LYS A 42 -2.670 -0.195 -11.078 1.00 0.78 C ATOM 637 CD LYS A 42 -2.026 -1.572 -10.990 1.00 1.21 C ATOM 638 CE LYS A 42 -0.894 -1.743 -11.990 1.00 1.43 C ATOM 639 NZ LYS A 42 -0.378 -3.138 -12.012 1.00 2.29 N ATOM 0 H LYS A 42 -3.515 2.448 -9.884 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.109 0.827 -11.459 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.299 0.289 -9.097 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -4.196 -1.022 -9.837 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -3.094 -0.049 -12.072 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.912 0.576 -10.938 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -1.644 -1.728 -9.981 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -2.783 -2.337 -11.166 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.245 -1.470 -12.985 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.082 -1.060 -11.740 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 0.393 -3.212 -12.707 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -0.020 -3.390 -11.069 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -1.146 -3.788 -12.276 1.00 2.29 H new ATOM 653 N VAL A 43 -7.132 0.089 -10.217 1.00 0.42 N ATOM 654 CA VAL A 43 -8.284 -0.445 -9.519 1.00 0.41 C ATOM 655 C VAL A 43 -7.880 -1.719 -8.785 1.00 0.39 C ATOM 656 O VAL A 43 -7.749 -2.790 -9.383 1.00 0.54 O ATOM 657 CB VAL A 43 -9.447 -0.744 -10.489 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.624 -1.352 -9.749 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.876 0.519 -11.220 1.00 0.51 C ATOM 0 H VAL A 43 -7.192 0.038 -11.234 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.631 0.303 -8.807 1.00 0.41 H new ATOM 0 HB VAL A 43 -9.094 -1.466 -11.225 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -11.431 -1.554 -10.453 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -10.314 -2.283 -9.275 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.973 -0.656 -8.987 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.697 0.286 -11.898 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -10.204 1.265 -10.496 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -9.035 0.913 -11.790 1.00 0.51 H new ATOM 669 N MET A 44 -7.638 -1.585 -7.492 1.00 0.31 N ATOM 670 CA MET A 44 -7.210 -2.701 -6.669 1.00 0.31 C ATOM 671 C MET A 44 -8.421 -3.458 -6.153 1.00 0.29 C ATOM 672 O MET A 44 -9.075 -3.015 -5.218 1.00 0.40 O ATOM 673 CB MET A 44 -6.399 -2.194 -5.481 1.00 0.39 C ATOM 674 CG MET A 44 -5.160 -1.421 -5.875 1.00 0.49 C ATOM 675 SD MET A 44 -4.243 -0.832 -4.444 1.00 0.59 S ATOM 676 CE MET A 44 -5.317 0.448 -3.812 1.00 0.69 C ATOM 0 H MET A 44 -7.732 -0.704 -6.986 1.00 0.31 H new ATOM 0 HA MET A 44 -6.593 -3.364 -7.276 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.033 -1.557 -4.865 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.106 -3.043 -4.864 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.515 -2.057 -6.481 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.446 -0.572 -6.496 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.726 1.180 -3.261 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.823 0.941 -4.642 1.00 0.69 H new ATOM 0 HE3 MET A 44 -6.058 0.005 -3.147 1.00 0.69 H new ATOM 686 N GLU A 45 -8.723 -4.591 -6.747 1.00 0.32 N ATOM 687 CA GLU A 45 -9.865 -5.366 -6.304 1.00 0.29 C ATOM 688 C GLU A 45 -9.427 -6.392 -5.274 1.00 0.27 C ATOM 689 O GLU A 45 -8.590 -7.255 -5.558 1.00 0.35 O ATOM 690 CB GLU A 45 -10.550 -6.051 -7.482 1.00 0.39 C ATOM 691 CG GLU A 45 -11.952 -6.538 -7.159 1.00 0.39 C ATOM 692 CD GLU A 45 -12.668 -7.091 -8.369 1.00 0.52 C ATOM 693 OE1 GLU A 45 -12.735 -6.386 -9.401 1.00 0.75 O ATOM 694 OE2 GLU A 45 -13.182 -8.222 -8.295 1.00 0.73 O ATOM 0 H GLU A 45 -8.204 -4.994 -7.527 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.585 -4.688 -5.845 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -10.598 -5.356 -8.320 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -9.944 -6.898 -7.804 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -11.897 -7.309 -6.390 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.532 -5.714 -6.743 1.00 0.39 H new ATOM 701 N THR A 46 -9.960 -6.266 -4.066 1.00 0.22 N ATOM 702 CA THR A 46 -9.666 -7.208 -3.000 1.00 0.26 C ATOM 703 C THR A 46 -10.205 -8.588 -3.359 1.00 0.31 C ATOM 704 O THR A 46 -11.030 -8.723 -4.268 1.00 0.31 O ATOM 705 CB THR A 46 -10.279 -6.768 -1.653 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.704 -6.942 -1.672 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.949 -5.314 -1.355 1.00 0.33 C ATOM 0 H THR A 46 -10.600 -5.517 -3.802 1.00 0.22 H new ATOM 0 HA THR A 46 -8.582 -7.240 -2.890 1.00 0.26 H new ATOM 0 HB THR A 46 -9.849 -7.393 -0.870 1.00 0.32 H new ATOM 0 HG1 THR A 46 -12.072 -6.721 -0.791 1.00 0.37 H new ATOM 0 HG21 THR A 46 -10.392 -5.028 -0.401 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.867 -5.189 -1.304 1.00 0.33 H new ATOM 0 HG23 THR A 46 -10.351 -4.680 -2.146 1.00 0.33 H new ATOM 715 N ARG A 47 -9.769 -9.605 -2.632 1.00 0.46 N ATOM 716 CA ARG A 47 -10.268 -10.961 -2.846 1.00 0.55 C ATOM 717 C ARG A 47 -11.706 -11.099 -2.346 1.00 0.48 C ATOM 718 O ARG A 47 -12.275 -12.191 -2.349 1.00 0.53 O ATOM 719 CB ARG A 47 -9.358 -11.971 -2.155 1.00 0.82 C ATOM 720 CG ARG A 47 -7.946 -11.966 -2.712 1.00 1.00 C ATOM 721 CD ARG A 47 -7.055 -12.941 -1.973 1.00 0.98 C ATOM 722 NE ARG A 47 -7.406 -14.336 -2.239 1.00 1.56 N ATOM 723 CZ ARG A 47 -7.658 -15.235 -1.289 1.00 2.17 C ATOM 724 NH1 ARG A 47 -7.672 -14.873 -0.010 1.00 2.46 N ATOM 725 NH2 ARG A 47 -7.907 -16.500 -1.620 1.00 3.05 N ATOM 0 H ARG A 47 -9.073 -9.521 -1.891 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.265 -11.164 -3.917 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -9.324 -11.752 -1.088 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -9.783 -12.969 -2.262 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -7.970 -12.224 -3.771 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -7.528 -10.962 -2.638 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -6.018 -12.770 -2.261 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.124 -12.751 -0.902 1.00 0.98 H new ATOM 0 HE ARG A 47 -7.461 -14.639 -3.211 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -7.489 -13.903 0.248 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -7.866 -15.565 0.714 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -7.905 -16.780 -2.601 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -8.100 -17.189 -0.893 1.00 3.05 H new ATOM 739 N ASP A 48 -12.279 -9.975 -1.923 1.00 0.45 N ATOM 740 CA ASP A 48 -13.669 -9.918 -1.491 1.00 0.50 C ATOM 741 C ASP A 48 -14.522 -9.333 -2.612 1.00 0.41 C ATOM 742 O ASP A 48 -15.750 -9.378 -2.566 1.00 0.54 O ATOM 743 CB ASP A 48 -13.814 -9.031 -0.247 1.00 0.63 C ATOM 744 CG ASP A 48 -12.734 -9.272 0.787 1.00 1.33 C ATOM 745 OD1 ASP A 48 -12.915 -10.174 1.631 1.00 1.66 O ATOM 746 OD2 ASP A 48 -11.704 -8.571 0.764 1.00 2.02 O ATOM 0 H ASP A 48 -11.792 -9.080 -1.871 1.00 0.45 H new ATOM 0 HA ASP A 48 -13.998 -10.929 -1.249 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -13.790 -7.984 -0.550 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -14.789 -9.209 0.207 1.00 0.63 H new ATOM 751 N GLY A 49 -13.851 -8.780 -3.617 1.00 0.30 N ATOM 752 CA GLY A 49 -14.542 -8.097 -4.694 1.00 0.34 C ATOM 753 C GLY A 49 -14.698 -6.615 -4.411 1.00 0.33 C ATOM 754 O GLY A 49 -15.617 -5.965 -4.913 1.00 0.46 O ATOM 0 H GLY A 49 -12.835 -8.793 -3.704 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -13.991 -8.234 -5.624 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.525 -8.545 -4.837 1.00 0.34 H new ATOM 758 N THR A 50 -13.791 -6.082 -3.604 1.00 0.27 N ATOM 759 CA THR A 50 -13.839 -4.685 -3.206 1.00 0.30 C ATOM 760 C THR A 50 -12.787 -3.880 -3.950 1.00 0.27 C ATOM 761 O THR A 50 -11.589 -4.116 -3.798 1.00 0.27 O ATOM 762 CB THR A 50 -13.608 -4.550 -1.689 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.425 -5.503 -0.998 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.934 -3.145 -1.206 1.00 0.41 C ATOM 0 H THR A 50 -13.007 -6.603 -3.210 1.00 0.27 H new ATOM 0 HA THR A 50 -14.827 -4.297 -3.456 1.00 0.30 H new ATOM 0 HB THR A 50 -12.556 -4.743 -1.481 1.00 0.34 H new ATOM 0 HG1 THR A 50 -14.279 -5.420 -0.033 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.761 -3.080 -0.132 1.00 0.41 H new ATOM 0 HG22 THR A 50 -13.296 -2.426 -1.720 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.979 -2.920 -1.420 1.00 0.41 H new ATOM 772 N LYS A 51 -13.236 -2.943 -4.759 1.00 0.30 N ATOM 773 CA LYS A 51 -12.344 -2.137 -5.555 1.00 0.32 C ATOM 774 C LYS A 51 -11.805 -0.944 -4.776 1.00 0.32 C ATOM 775 O LYS A 51 -12.548 -0.049 -4.374 1.00 0.41 O ATOM 776 CB LYS A 51 -13.064 -1.673 -6.806 1.00 0.41 C ATOM 777 CG LYS A 51 -13.334 -2.795 -7.793 1.00 0.58 C ATOM 778 CD LYS A 51 -13.985 -2.285 -9.068 1.00 0.63 C ATOM 779 CE LYS A 51 -14.213 -3.412 -10.060 1.00 0.91 C ATOM 780 NZ LYS A 51 -14.861 -2.935 -11.309 1.00 1.29 N ATOM 0 H LYS A 51 -14.224 -2.722 -4.881 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.487 -2.751 -5.831 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.010 -1.212 -6.523 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -12.468 -0.903 -7.296 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.397 -3.295 -8.039 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.980 -3.539 -7.328 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -14.937 -1.811 -8.828 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.353 -1.521 -9.521 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -13.259 -3.879 -10.303 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -14.835 -4.179 -9.599 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -14.998 -3.737 -11.957 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -15.784 -2.512 -11.082 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -14.256 -2.222 -11.763 1.00 1.29 H new ATOM 794 N ILE A 52 -10.503 -0.956 -4.564 1.00 0.28 N ATOM 795 CA ILE A 52 -9.806 0.129 -3.901 1.00 0.30 C ATOM 796 C ILE A 52 -8.991 0.901 -4.940 1.00 0.28 C ATOM 797 O ILE A 52 -8.157 0.320 -5.628 1.00 0.34 O ATOM 798 CB ILE A 52 -8.833 -0.407 -2.821 1.00 0.34 C ATOM 799 CG1 ILE A 52 -9.435 -1.595 -2.048 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.443 0.711 -1.865 1.00 0.37 C ATOM 801 CD1 ILE A 52 -10.551 -1.237 -1.091 1.00 0.44 C ATOM 0 H ILE A 52 -9.895 -1.724 -4.849 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.546 0.771 -3.423 1.00 0.30 H new ATOM 0 HB ILE A 52 -7.939 -0.769 -3.329 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -9.813 -2.322 -2.767 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -8.639 -2.085 -1.487 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.759 0.322 -1.110 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.954 1.511 -2.421 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.337 1.102 -1.378 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.909 -2.139 -0.595 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -10.179 -0.536 -0.344 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -11.371 -0.777 -1.643 1.00 0.44 H new ATOM 813 N ILE A 53 -9.222 2.196 -5.073 1.00 0.38 N ATOM 814 CA ILE A 53 -8.488 2.979 -6.065 1.00 0.40 C ATOM 815 C ILE A 53 -7.537 3.964 -5.390 1.00 0.43 C ATOM 816 O ILE A 53 -7.916 4.672 -4.454 1.00 0.56 O ATOM 817 CB ILE A 53 -9.418 3.759 -7.038 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.352 2.812 -7.807 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.592 4.588 -8.023 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.566 2.364 -7.019 1.00 0.85 C ATOM 0 H ILE A 53 -9.898 2.724 -4.520 1.00 0.38 H new ATOM 0 HA ILE A 53 -7.923 2.255 -6.652 1.00 0.40 H new ATOM 0 HB ILE A 53 -10.033 4.427 -6.436 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.687 3.310 -8.717 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -9.787 1.932 -8.114 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -9.260 5.126 -8.695 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.978 5.302 -7.473 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.948 3.928 -8.604 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.173 1.699 -7.633 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.243 1.836 -6.122 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -12.157 3.235 -6.735 1.00 0.85 H new ATOM 832 N MET A 54 -6.295 3.982 -5.856 1.00 0.45 N ATOM 833 CA MET A 54 -5.312 4.945 -5.406 1.00 0.56 C ATOM 834 C MET A 54 -5.428 6.209 -6.250 1.00 0.57 C ATOM 835 O MET A 54 -5.030 6.209 -7.406 1.00 0.87 O ATOM 836 CB MET A 54 -3.904 4.355 -5.559 1.00 0.68 C ATOM 837 CG MET A 54 -3.711 3.022 -4.858 1.00 0.74 C ATOM 838 SD MET A 54 -2.104 2.260 -5.186 1.00 0.72 S ATOM 839 CE MET A 54 -1.120 2.846 -3.806 1.00 0.88 C ATOM 0 H MET A 54 -5.946 3.328 -6.556 1.00 0.45 H new ATOM 0 HA MET A 54 -5.489 5.185 -4.357 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.687 4.230 -6.620 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.178 5.068 -5.167 1.00 0.68 H new ATOM 0 HG2 MET A 54 -3.823 3.166 -3.783 1.00 0.74 H new ATOM 0 HG3 MET A 54 -4.499 2.338 -5.172 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.148 2.353 -3.817 1.00 0.88 H new ATOM 0 HE2 MET A 54 -0.982 3.924 -3.890 1.00 0.88 H new ATOM 0 HE3 MET A 54 -1.632 2.617 -2.871 1.00 0.88 H new ATOM 849 N LYS A 55 -6.013 7.267 -5.706 1.00 0.71 N ATOM 850 CA LYS A 55 -6.098 8.526 -6.442 1.00 0.78 C ATOM 851 C LYS A 55 -6.262 9.706 -5.492 1.00 1.43 C ATOM 852 O LYS A 55 -7.369 10.010 -5.041 1.00 2.27 O ATOM 853 CB LYS A 55 -7.251 8.492 -7.450 1.00 1.18 C ATOM 854 CG LYS A 55 -7.233 9.652 -8.436 1.00 1.66 C ATOM 855 CD LYS A 55 -8.366 9.544 -9.441 1.00 2.11 C ATOM 856 CE LYS A 55 -8.275 10.620 -10.511 1.00 2.40 C ATOM 857 NZ LYS A 55 -8.402 11.994 -9.950 1.00 2.84 N ATOM 0 H LYS A 55 -6.430 7.283 -4.775 1.00 0.71 H new ATOM 0 HA LYS A 55 -5.164 8.654 -6.989 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -7.210 7.554 -8.004 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -8.197 8.501 -6.908 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -7.315 10.594 -7.893 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -6.279 9.669 -8.962 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -8.343 8.561 -9.911 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -9.321 9.627 -8.922 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -7.322 10.530 -11.032 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -9.059 10.459 -11.251 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -8.436 12.684 -10.727 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -9.275 12.061 -9.389 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -7.584 12.197 -9.341 1.00 2.84 H new ATOM 871 N GLY A 56 -5.149 10.355 -5.179 1.00 1.46 N ATOM 872 CA GLY A 56 -5.169 11.488 -4.267 1.00 2.18 C ATOM 873 C GLY A 56 -5.222 11.064 -2.812 1.00 2.19 C ATOM 874 O GLY A 56 -4.434 11.528 -1.990 1.00 2.50 O ATOM 0 H GLY A 56 -4.226 10.117 -5.541 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -4.281 12.098 -4.432 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -6.032 12.115 -4.491 1.00 2.18 H new ATOM 878 N ASN A 57 -6.146 10.163 -2.508 1.00 2.02 N ATOM 879 CA ASN A 57 -6.328 9.653 -1.152 1.00 2.15 C ATOM 880 C ASN A 57 -5.184 8.713 -0.806 1.00 1.68 C ATOM 881 O ASN A 57 -4.975 8.355 0.351 1.00 1.87 O ATOM 882 CB ASN A 57 -7.671 8.921 -1.031 1.00 2.49 C ATOM 883 CG ASN A 57 -7.706 7.626 -1.826 1.00 2.39 C ATOM 884 OD1 ASN A 57 -7.972 7.628 -3.027 1.00 2.99 O ATOM 885 ND2 ASN A 57 -7.457 6.511 -1.155 1.00 2.01 N ATOM 0 H ASN A 57 -6.790 9.765 -3.191 1.00 2.02 H new ATOM 0 HA ASN A 57 -6.330 10.490 -0.454 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -7.869 8.704 0.019 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -8.470 9.577 -1.377 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -7.482 5.611 -1.634 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -7.240 6.553 -0.159 1.00 2.01 H new ATOM 892 N GLU A 58 -4.450 8.319 -1.834 1.00 1.20 N ATOM 893 CA GLU A 58 -3.285 7.489 -1.676 1.00 0.96 C ATOM 894 C GLU A 58 -2.260 7.923 -2.707 1.00 1.36 C ATOM 895 O GLU A 58 -2.324 7.525 -3.867 1.00 2.18 O ATOM 896 CB GLU A 58 -3.629 6.009 -1.853 1.00 0.98 C ATOM 897 CG GLU A 58 -2.608 5.056 -1.242 1.00 1.73 C ATOM 898 CD GLU A 58 -1.183 5.580 -1.269 1.00 2.85 C ATOM 899 OE1 GLU A 58 -0.489 5.377 -2.278 1.00 3.54 O ATOM 900 OE2 GLU A 58 -0.762 6.213 -0.279 1.00 3.43 O ATOM 0 H GLU A 58 -4.653 8.571 -2.801 1.00 1.20 H new ATOM 0 HA GLU A 58 -2.886 7.606 -0.669 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -4.603 5.817 -1.404 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -3.720 5.793 -2.917 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -2.890 4.851 -0.209 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.646 4.107 -1.777 1.00 1.73 H new ATOM 907 N ILE A 59 -1.366 8.791 -2.285 1.00 1.30 N ATOM 908 CA ILE A 59 -0.286 9.233 -3.127 1.00 1.88 C ATOM 909 C ILE A 59 1.065 8.996 -2.423 1.00 2.09 C ATOM 910 O ILE A 59 2.121 9.447 -2.877 1.00 2.60 O ATOM 911 CB ILE A 59 -0.476 10.731 -3.470 1.00 2.49 C ATOM 912 CG1 ILE A 59 0.549 11.180 -4.504 1.00 2.94 C ATOM 913 CG2 ILE A 59 -0.389 11.589 -2.212 1.00 3.01 C ATOM 914 CD1 ILE A 59 0.379 12.612 -4.964 1.00 3.35 C ATOM 0 H ILE A 59 -1.371 9.206 -1.353 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.289 8.660 -4.054 1.00 1.88 H new ATOM 0 HB ILE A 59 -1.470 10.859 -3.899 1.00 2.49 H new ATOM 0 HG12 ILE A 59 1.548 11.061 -4.084 1.00 2.94 H new ATOM 0 HG13 ILE A 59 0.487 10.522 -5.371 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -0.525 12.638 -2.477 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -1.168 11.287 -1.511 1.00 3.01 H new ATOM 0 HG23 ILE A 59 0.588 11.456 -1.748 1.00 3.01 H new ATOM 0 HD11 ILE A 59 1.148 12.852 -5.699 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -0.605 12.735 -5.415 1.00 3.35 H new ATOM 0 HD13 ILE A 59 0.472 13.282 -4.109 1.00 3.35 H new ATOM 926 N PHE A 60 1.025 8.255 -1.320 1.00 2.28 N ATOM 927 CA PHE A 60 2.204 8.066 -0.478 1.00 2.66 C ATOM 928 C PHE A 60 2.829 6.697 -0.722 1.00 1.77 C ATOM 929 O PHE A 60 4.034 6.588 -0.959 1.00 2.14 O ATOM 930 CB PHE A 60 1.817 8.224 0.998 1.00 3.63 C ATOM 931 CG PHE A 60 2.972 8.134 1.954 1.00 3.96 C ATOM 932 CD1 PHE A 60 3.827 9.207 2.132 1.00 4.13 C ATOM 933 CD2 PHE A 60 3.204 6.969 2.669 1.00 4.39 C ATOM 934 CE1 PHE A 60 4.891 9.125 3.007 1.00 4.56 C ATOM 935 CE2 PHE A 60 4.265 6.880 3.546 1.00 4.85 C ATOM 936 CZ PHE A 60 5.104 7.973 3.728 1.00 4.87 C ATOM 0 H PHE A 60 0.189 7.775 -0.987 1.00 2.28 H new ATOM 0 HA PHE A 60 2.944 8.824 -0.735 1.00 2.66 H new ATOM 0 HB2 PHE A 60 1.325 9.187 1.131 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.088 7.455 1.254 1.00 3.63 H new ATOM 0 HD1 PHE A 60 3.660 10.120 1.580 1.00 4.13 H new ATOM 0 HD2 PHE A 60 2.547 6.122 2.538 1.00 4.39 H new ATOM 0 HE1 PHE A 60 5.557 9.967 3.126 1.00 4.56 H new ATOM 0 HE2 PHE A 60 4.443 5.964 4.089 1.00 4.85 H new ATOM 0 HZ PHE A 60 5.920 7.918 4.433 1.00 4.87 H new ATOM 946 N ARG A 61 1.992 5.664 -0.678 1.00 1.34 N ATOM 947 CA ARG A 61 2.418 4.284 -0.895 1.00 1.41 C ATOM 948 C ARG A 61 3.260 3.749 0.265 1.00 1.27 C ATOM 949 O ARG A 61 2.831 3.817 1.416 1.00 1.80 O ATOM 950 CB ARG A 61 3.135 4.142 -2.240 1.00 2.01 C ATOM 951 CG ARG A 61 2.169 4.142 -3.409 1.00 2.97 C ATOM 952 CD ARG A 61 2.779 4.775 -4.646 1.00 3.85 C ATOM 953 NE ARG A 61 2.961 6.213 -4.475 1.00 4.38 N ATOM 954 CZ ARG A 61 3.490 7.013 -5.396 1.00 5.08 C ATOM 955 NH1 ARG A 61 3.904 6.514 -6.554 1.00 5.37 N ATOM 956 NH2 ARG A 61 3.605 8.314 -5.157 1.00 5.75 N ATOM 0 H ARG A 61 0.994 5.761 -0.490 1.00 1.34 H new ATOM 0 HA ARG A 61 1.522 3.665 -0.930 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.846 4.960 -2.359 1.00 2.01 H new ATOM 0 HB3 ARG A 61 3.710 3.216 -2.247 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.871 3.118 -3.634 1.00 2.97 H new ATOM 0 HG3 ARG A 61 1.264 4.683 -3.133 1.00 2.97 H new ATOM 0 HD2 ARG A 61 3.741 4.308 -4.859 1.00 3.85 H new ATOM 0 HD3 ARG A 61 2.137 4.588 -5.506 1.00 3.85 H new ATOM 0 HE ARG A 61 2.664 6.631 -3.593 1.00 4.38 H new ATOM 0 HH11 ARG A 61 3.817 5.515 -6.739 1.00 5.37 H new ATOM 0 HH12 ARG A 61 4.309 7.130 -7.259 1.00 5.37 H new ATOM 0 HH21 ARG A 61 3.288 8.699 -4.267 1.00 5.75 H new ATOM 0 HH22 ARG A 61 4.011 8.928 -5.863 1.00 5.75 H new ATOM 970 N LEU A 62 4.448 3.218 -0.021 1.00 1.17 N ATOM 971 CA LEU A 62 5.185 2.464 0.966 1.00 1.24 C ATOM 972 C LEU A 62 6.246 3.308 1.657 1.00 1.69 C ATOM 973 O LEU A 62 6.043 4.478 1.964 1.00 2.20 O ATOM 974 CB LEU A 62 5.843 1.252 0.309 1.00 1.13 C ATOM 975 CG LEU A 62 5.399 -0.111 0.846 1.00 1.09 C ATOM 976 CD1 LEU A 62 6.406 -1.178 0.453 1.00 1.43 C ATOM 977 CD2 LEU A 62 5.224 -0.074 2.359 1.00 1.34 C ATOM 0 H LEU A 62 4.911 3.301 -0.926 1.00 1.17 H new ATOM 0 HA LEU A 62 4.474 2.138 1.725 1.00 1.24 H new ATOM 0 HB2 LEU A 62 5.639 1.285 -0.761 1.00 1.13 H new ATOM 0 HB3 LEU A 62 6.923 1.337 0.430 1.00 1.13 H new ATOM 0 HG LEU A 62 4.433 -0.356 0.404 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.082 -2.144 0.839 1.00 1.43 H new ATOM 0 HD12 LEU A 62 6.478 -1.227 -0.633 1.00 1.43 H new ATOM 0 HD13 LEU A 62 7.382 -0.929 0.871 1.00 1.43 H new ATOM 0 HD21 LEU A 62 4.908 -1.055 2.713 1.00 1.34 H new ATOM 0 HD22 LEU A 62 6.171 0.194 2.828 1.00 1.34 H new ATOM 0 HD23 LEU A 62 4.468 0.666 2.620 1.00 1.34 H new