USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 419 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 49 THR OG1 : rot 180:sc= -0.464 USER MOD Set 1.2: A 51 THR OG1 : rot 46:sc= 0.439 USER MOD Set 2.1: A 3 TYR OH : rot 130:sc= -4.04! USER MOD Set 2.2: A 50 LYS NZ :NH3+ 139:sc= 0.874 (180deg=-1.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 173:sc= 0.0586 (180deg=-0.346) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.022 (180deg=-0.312) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 74:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.0544 (180deg=-0.608) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 37 ASN : amide:sc= -4.74! C(o=-4.7!,f=-2.8!) USER MOD Single : A 44 THR OG1 : rot -54:sc= -0.236 USER MOD Single : A 45 TYR OH : rot 180:sc= -0.103 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.447 -4.303 6.284 1.00 1.26 N ATOM 2 CA MET A 1 -12.247 -3.222 5.278 1.00 0.43 C ATOM 3 C MET A 1 -10.903 -2.539 5.533 1.00 0.41 C ATOM 4 O MET A 1 -10.646 -1.448 5.064 1.00 0.68 O ATOM 5 CB MET A 1 -13.392 -2.199 5.377 1.00 1.24 C ATOM 6 CG MET A 1 -13.875 -2.090 6.824 1.00 1.63 C ATOM 7 SD MET A 1 -12.496 -1.603 7.894 1.00 2.41 S ATOM 8 CE MET A 1 -13.380 -1.659 9.476 1.00 2.91 C ATOM 0 H1 MET A 1 -13.407 -4.691 6.190 1.00 1.26 H new ATOM 0 H2 MET A 1 -11.751 -5.059 6.124 1.00 1.26 H new ATOM 0 H3 MET A 1 -12.322 -3.914 7.241 1.00 1.26 H new ATOM 0 HA MET A 1 -12.248 -3.649 4.275 1.00 0.43 H new ATOM 0 HB2 MET A 1 -13.052 -1.225 5.025 1.00 1.24 H new ATOM 0 HB3 MET A 1 -14.217 -2.501 4.732 1.00 1.24 H new ATOM 0 HG2 MET A 1 -14.679 -1.357 6.895 1.00 1.63 H new ATOM 0 HG3 MET A 1 -14.284 -3.045 7.154 1.00 1.63 H new ATOM 0 HE1 MET A 1 -12.699 -1.387 10.283 1.00 2.91 H new ATOM 0 HE2 MET A 1 -14.213 -0.957 9.452 1.00 2.91 H new ATOM 0 HE3 MET A 1 -13.759 -2.667 9.645 1.00 2.91 H new ATOM 20 N THR A 2 -10.045 -3.180 6.273 1.00 0.23 N ATOM 21 CA THR A 2 -8.707 -2.587 6.570 1.00 0.19 C ATOM 22 C THR A 2 -7.695 -3.066 5.530 1.00 0.15 C ATOM 23 O THR A 2 -7.622 -4.239 5.219 1.00 0.20 O ATOM 24 CB THR A 2 -8.250 -3.031 7.962 1.00 0.20 C ATOM 25 OG1 THR A 2 -9.309 -2.839 8.890 1.00 0.31 O ATOM 26 CG2 THR A 2 -7.042 -2.198 8.391 1.00 0.23 C ATOM 0 H THR A 2 -10.211 -4.096 6.689 1.00 0.23 H new ATOM 0 HA THR A 2 -8.777 -1.500 6.538 1.00 0.19 H new ATOM 0 HB THR A 2 -7.974 -4.085 7.936 1.00 0.20 H new ATOM 0 HG1 THR A 2 -9.019 -3.124 9.781 1.00 0.31 H new ATOM 0 HG21 THR A 2 -6.716 -2.513 9.382 1.00 0.23 H new ATOM 0 HG22 THR A 2 -6.229 -2.342 7.679 1.00 0.23 H new ATOM 0 HG23 THR A 2 -7.318 -1.144 8.418 1.00 0.23 H new ATOM 34 N TYR A 3 -6.905 -2.166 4.998 1.00 0.10 N ATOM 35 CA TYR A 3 -5.873 -2.550 3.981 1.00 0.08 C ATOM 36 C TYR A 3 -4.490 -2.299 4.577 1.00 0.09 C ATOM 37 O TYR A 3 -4.297 -1.371 5.337 1.00 0.18 O ATOM 38 CB TYR A 3 -6.045 -1.699 2.720 1.00 0.08 C ATOM 39 CG TYR A 3 -7.326 -2.089 2.024 1.00 0.09 C ATOM 40 CD1 TYR A 3 -7.323 -3.124 1.082 1.00 0.11 C ATOM 41 CD2 TYR A 3 -8.519 -1.421 2.325 1.00 0.12 C ATOM 42 CE1 TYR A 3 -8.512 -3.490 0.440 1.00 0.14 C ATOM 43 CE2 TYR A 3 -9.707 -1.787 1.683 1.00 0.15 C ATOM 44 CZ TYR A 3 -9.704 -2.821 0.740 1.00 0.15 C ATOM 45 OH TYR A 3 -10.875 -3.183 0.108 1.00 0.19 O ATOM 0 H TYR A 3 -6.930 -1.172 5.226 1.00 0.10 H new ATOM 0 HA TYR A 3 -5.986 -3.601 3.717 1.00 0.08 H new ATOM 0 HB2 TYR A 3 -6.068 -0.641 2.982 1.00 0.08 H new ATOM 0 HB3 TYR A 3 -5.196 -1.844 2.052 1.00 0.08 H new ATOM 0 HD1 TYR A 3 -6.403 -3.640 0.850 1.00 0.11 H new ATOM 0 HD2 TYR A 3 -8.522 -0.623 3.053 1.00 0.12 H new ATOM 0 HE1 TYR A 3 -8.509 -4.289 -0.287 1.00 0.14 H new ATOM 0 HE2 TYR A 3 -10.627 -1.271 1.915 1.00 0.15 H new ATOM 0 HH TYR A 3 -11.579 -3.320 0.776 1.00 0.19 H new ATOM 55 N LYS A 4 -3.526 -3.125 4.249 1.00 0.10 N ATOM 56 CA LYS A 4 -2.146 -2.957 4.801 1.00 0.10 C ATOM 57 C LYS A 4 -1.178 -2.642 3.663 1.00 0.10 C ATOM 58 O LYS A 4 -1.291 -3.176 2.578 1.00 0.11 O ATOM 59 CB LYS A 4 -1.714 -4.260 5.470 1.00 0.12 C ATOM 60 CG LYS A 4 -0.378 -4.045 6.182 1.00 0.23 C ATOM 61 CD LYS A 4 0.057 -5.348 6.851 1.00 0.45 C ATOM 62 CE LYS A 4 1.335 -5.104 7.652 1.00 1.22 C ATOM 63 NZ LYS A 4 1.016 -4.281 8.852 1.00 1.98 N ATOM 0 H LYS A 4 -3.638 -3.917 3.616 1.00 0.10 H new ATOM 0 HA LYS A 4 -2.140 -2.143 5.526 1.00 0.10 H new ATOM 0 HB2 LYS A 4 -2.471 -4.584 6.184 1.00 0.12 H new ATOM 0 HB3 LYS A 4 -1.619 -5.050 4.725 1.00 0.12 H new ATOM 0 HG2 LYS A 4 0.379 -3.720 5.468 1.00 0.23 H new ATOM 0 HG3 LYS A 4 -0.474 -3.255 6.927 1.00 0.23 H new ATOM 0 HD2 LYS A 4 -0.733 -5.714 7.507 1.00 0.45 H new ATOM 0 HD3 LYS A 4 0.228 -6.117 6.098 1.00 0.45 H new ATOM 0 HE2 LYS A 4 1.774 -6.054 7.955 1.00 1.22 H new ATOM 0 HE3 LYS A 4 2.074 -4.594 7.033 1.00 1.22 H new ATOM 0 HZ1 LYS A 4 1.779 -4.378 9.552 1.00 1.98 H new ATOM 0 HZ2 LYS A 4 0.926 -3.283 8.574 1.00 1.98 H new ATOM 0 HZ3 LYS A 4 0.120 -4.607 9.268 1.00 1.98 H new ATOM 77 N LEU A 5 -0.218 -1.786 3.911 1.00 0.11 N ATOM 78 CA LEU A 5 0.787 -1.431 2.862 1.00 0.11 C ATOM 79 C LEU A 5 2.180 -1.778 3.373 1.00 0.11 C ATOM 80 O LEU A 5 2.586 -1.351 4.435 1.00 0.12 O ATOM 81 CB LEU A 5 0.707 0.073 2.566 1.00 0.11 C ATOM 82 CG LEU A 5 1.856 0.504 1.636 1.00 0.13 C ATOM 83 CD1 LEU A 5 1.816 -0.310 0.331 1.00 0.13 C ATOM 84 CD2 LEU A 5 1.702 1.995 1.317 1.00 0.13 C ATOM 0 H LEU A 5 -0.087 -1.313 4.805 1.00 0.11 H new ATOM 0 HA LEU A 5 0.581 -1.988 1.948 1.00 0.11 H new ATOM 0 HB2 LEU A 5 -0.251 0.307 2.102 1.00 0.11 H new ATOM 0 HB3 LEU A 5 0.756 0.636 3.498 1.00 0.11 H new ATOM 0 HG LEU A 5 2.811 0.325 2.131 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.633 0.004 -0.319 1.00 0.13 H new ATOM 0 HD12 LEU A 5 1.921 -1.370 0.560 1.00 0.13 H new ATOM 0 HD13 LEU A 5 0.865 -0.141 -0.174 1.00 0.13 H new ATOM 0 HD21 LEU A 5 2.511 2.312 0.659 1.00 0.13 H new ATOM 0 HD22 LEU A 5 0.745 2.165 0.824 1.00 0.13 H new ATOM 0 HD23 LEU A 5 1.740 2.571 2.242 1.00 0.13 H new ATOM 96 N ILE A 6 2.927 -2.528 2.609 1.00 0.11 N ATOM 97 CA ILE A 6 4.314 -2.892 3.017 1.00 0.13 C ATOM 98 C ILE A 6 5.269 -2.060 2.170 1.00 0.10 C ATOM 99 O ILE A 6 5.214 -2.086 0.956 1.00 0.10 O ATOM 100 CB ILE A 6 4.542 -4.383 2.754 1.00 0.16 C ATOM 101 CG1 ILE A 6 3.594 -5.196 3.641 1.00 0.30 C ATOM 102 CG2 ILE A 6 5.990 -4.756 3.081 1.00 0.36 C ATOM 103 CD1 ILE A 6 3.626 -6.666 3.220 1.00 0.33 C ATOM 0 H ILE A 6 2.632 -2.908 1.710 1.00 0.11 H new ATOM 0 HA ILE A 6 4.478 -2.698 4.077 1.00 0.13 H new ATOM 0 HB ILE A 6 4.348 -4.600 1.704 1.00 0.16 H new ATOM 0 HG12 ILE A 6 3.888 -5.101 4.686 1.00 0.30 H new ATOM 0 HG13 ILE A 6 2.579 -4.806 3.558 1.00 0.30 H new ATOM 0 HG21 ILE A 6 6.144 -5.818 2.891 1.00 0.36 H new ATOM 0 HG22 ILE A 6 6.666 -4.174 2.455 1.00 0.36 H new ATOM 0 HG23 ILE A 6 6.193 -4.542 4.130 1.00 0.36 H new ATOM 0 HD11 ILE A 6 2.950 -7.241 3.853 1.00 0.33 H new ATOM 0 HD12 ILE A 6 3.311 -6.754 2.180 1.00 0.33 H new ATOM 0 HD13 ILE A 6 4.640 -7.053 3.326 1.00 0.33 H new ATOM 115 N LEU A 7 6.131 -1.301 2.794 1.00 0.11 N ATOM 116 CA LEU A 7 7.076 -0.440 2.024 1.00 0.12 C ATOM 117 C LEU A 7 8.461 -1.076 1.994 1.00 0.11 C ATOM 118 O LEU A 7 9.142 -1.151 2.997 1.00 0.14 O ATOM 119 CB LEU A 7 7.166 0.923 2.711 1.00 0.16 C ATOM 120 CG LEU A 7 5.814 1.640 2.610 1.00 0.17 C ATOM 121 CD1 LEU A 7 5.808 2.835 3.567 1.00 0.25 C ATOM 122 CD2 LEU A 7 5.564 2.129 1.169 1.00 0.25 C ATOM 0 H LEU A 7 6.221 -1.240 3.808 1.00 0.11 H new ATOM 0 HA LEU A 7 6.715 -0.329 1.002 1.00 0.12 H new ATOM 0 HB2 LEU A 7 7.445 0.797 3.757 1.00 0.16 H new ATOM 0 HB3 LEU A 7 7.945 1.526 2.244 1.00 0.16 H new ATOM 0 HG LEU A 7 5.021 0.942 2.880 1.00 0.17 H new ATOM 0 HD11 LEU A 7 4.849 3.350 3.500 1.00 0.25 H new ATOM 0 HD12 LEU A 7 5.962 2.485 4.588 1.00 0.25 H new ATOM 0 HD13 LEU A 7 6.609 3.523 3.295 1.00 0.25 H new ATOM 0 HD21 LEU A 7 4.600 2.635 1.119 1.00 0.25 H new ATOM 0 HD22 LEU A 7 6.353 2.822 0.878 1.00 0.25 H new ATOM 0 HD23 LEU A 7 5.562 1.276 0.490 1.00 0.25 H new ATOM 134 N ASN A 8 8.897 -1.501 0.836 1.00 0.10 N ATOM 135 CA ASN A 8 10.256 -2.098 0.698 1.00 0.11 C ATOM 136 C ASN A 8 11.081 -1.125 -0.136 1.00 0.12 C ATOM 137 O ASN A 8 11.440 -1.408 -1.262 1.00 0.14 O ATOM 138 CB ASN A 8 10.157 -3.439 -0.037 1.00 0.12 C ATOM 139 CG ASN A 8 9.195 -4.365 0.710 1.00 0.15 C ATOM 140 OD1 ASN A 8 9.243 -4.465 1.919 1.00 0.18 O ATOM 141 ND2 ASN A 8 8.318 -5.054 0.032 1.00 0.17 N ATOM 0 H ASN A 8 8.360 -1.458 -0.030 1.00 0.10 H new ATOM 0 HA ASN A 8 10.710 -2.269 1.674 1.00 0.11 H new ATOM 0 HB2 ASN A 8 9.807 -3.281 -1.057 1.00 0.12 H new ATOM 0 HB3 ASN A 8 11.142 -3.901 -0.106 1.00 0.12 H new ATOM 0 HD21 ASN A 8 7.673 -5.677 0.518 1.00 0.17 H new ATOM 0 HD22 ASN A 8 8.278 -4.970 -0.984 1.00 0.17 H new ATOM 148 N GLY A 9 11.394 0.019 0.407 1.00 0.14 N ATOM 149 CA GLY A 9 12.204 1.009 -0.349 1.00 0.18 C ATOM 150 C GLY A 9 13.678 0.633 -0.266 1.00 0.20 C ATOM 151 O GLY A 9 14.080 -0.184 0.539 1.00 0.24 O ATOM 0 H GLY A 9 11.121 0.310 1.346 1.00 0.14 H new ATOM 0 HA2 GLY A 9 11.883 1.037 -1.390 1.00 0.18 H new ATOM 0 HA3 GLY A 9 12.050 2.008 0.059 1.00 0.18 H new ATOM 155 N LYS A 10 14.491 1.248 -1.069 1.00 0.24 N ATOM 156 CA LYS A 10 15.947 0.959 -1.023 1.00 0.30 C ATOM 157 C LYS A 10 16.503 1.474 0.306 1.00 0.34 C ATOM 158 O LYS A 10 17.341 0.851 0.927 1.00 0.52 O ATOM 159 CB LYS A 10 16.620 1.669 -2.194 1.00 0.38 C ATOM 160 CG LYS A 10 16.191 0.979 -3.488 1.00 1.13 C ATOM 161 CD LYS A 10 16.845 1.661 -4.686 1.00 1.51 C ATOM 162 CE LYS A 10 16.403 0.953 -5.967 1.00 2.19 C ATOM 163 NZ LYS A 10 16.782 1.775 -7.148 1.00 2.71 N ATOM 0 H LYS A 10 14.209 1.943 -1.760 1.00 0.24 H new ATOM 0 HA LYS A 10 16.136 -0.112 -1.099 1.00 0.30 H new ATOM 0 HB2 LYS A 10 16.336 2.721 -2.213 1.00 0.38 H new ATOM 0 HB3 LYS A 10 17.704 1.633 -2.087 1.00 0.38 H new ATOM 0 HG2 LYS A 10 16.474 -0.073 -3.459 1.00 1.13 H new ATOM 0 HG3 LYS A 10 15.106 1.015 -3.586 1.00 1.13 H new ATOM 0 HD2 LYS A 10 16.562 2.713 -4.721 1.00 1.51 H new ATOM 0 HD3 LYS A 10 17.930 1.626 -4.592 1.00 1.51 H new ATOM 0 HE2 LYS A 10 16.870 -0.030 -6.031 1.00 2.19 H new ATOM 0 HE3 LYS A 10 15.325 0.794 -5.953 1.00 2.19 H new ATOM 0 HZ1 LYS A 10 16.481 1.292 -8.018 1.00 2.71 H new ATOM 0 HZ2 LYS A 10 16.317 2.703 -7.088 1.00 2.71 H new ATOM 0 HZ3 LYS A 10 17.814 1.905 -7.164 1.00 2.71 H new ATOM 177 N THR A 11 16.026 2.616 0.740 1.00 0.41 N ATOM 178 CA THR A 11 16.500 3.207 2.033 1.00 0.53 C ATOM 179 C THR A 11 15.323 3.364 2.994 1.00 0.44 C ATOM 180 O THR A 11 15.503 3.477 4.190 1.00 0.49 O ATOM 181 CB THR A 11 17.102 4.588 1.765 1.00 0.71 C ATOM 182 OG1 THR A 11 16.081 5.464 1.305 1.00 0.78 O ATOM 183 CG2 THR A 11 18.194 4.473 0.704 1.00 0.92 C ATOM 0 H THR A 11 15.323 3.169 0.250 1.00 0.41 H new ATOM 0 HA THR A 11 17.248 2.548 2.474 1.00 0.53 H new ATOM 0 HB THR A 11 17.534 4.982 2.685 1.00 0.71 H new ATOM 0 HG1 THR A 11 16.463 6.350 1.134 1.00 0.78 H new ATOM 0 HG21 THR A 11 18.622 5.457 0.514 1.00 0.92 H new ATOM 0 HG22 THR A 11 18.975 3.800 1.057 1.00 0.92 H new ATOM 0 HG23 THR A 11 17.766 4.080 -0.218 1.00 0.92 H new ATOM 191 N LEU A 12 14.116 3.375 2.482 1.00 0.33 N ATOM 192 CA LEU A 12 12.917 3.531 3.365 1.00 0.30 C ATOM 193 C LEU A 12 12.207 2.188 3.519 1.00 0.30 C ATOM 194 O LEU A 12 11.721 1.619 2.561 1.00 0.60 O ATOM 195 CB LEU A 12 11.964 4.558 2.738 1.00 0.35 C ATOM 196 CG LEU A 12 10.696 4.714 3.595 1.00 0.46 C ATOM 197 CD1 LEU A 12 11.064 5.127 5.030 1.00 0.53 C ATOM 198 CD2 LEU A 12 9.810 5.797 2.969 1.00 0.55 C ATOM 0 H LEU A 12 13.909 3.282 1.488 1.00 0.33 H new ATOM 0 HA LEU A 12 13.230 3.876 4.350 1.00 0.30 H new ATOM 0 HB2 LEU A 12 12.468 5.520 2.645 1.00 0.35 H new ATOM 0 HB3 LEU A 12 11.692 4.242 1.731 1.00 0.35 H new ATOM 0 HG LEU A 12 10.167 3.762 3.630 1.00 0.46 H new ATOM 0 HD11 LEU A 12 10.155 5.233 5.622 1.00 0.53 H new ATOM 0 HD12 LEU A 12 11.701 4.364 5.476 1.00 0.53 H new ATOM 0 HD13 LEU A 12 11.597 6.078 5.010 1.00 0.53 H new ATOM 0 HD21 LEU A 12 8.907 5.918 3.567 1.00 0.55 H new ATOM 0 HD22 LEU A 12 10.355 6.741 2.939 1.00 0.55 H new ATOM 0 HD23 LEU A 12 9.538 5.503 1.955 1.00 0.55 H new ATOM 210 N LYS A 13 12.124 1.690 4.726 1.00 0.20 N ATOM 211 CA LYS A 13 11.423 0.394 4.979 1.00 0.18 C ATOM 212 C LYS A 13 10.447 0.571 6.137 1.00 0.21 C ATOM 213 O LYS A 13 10.782 1.098 7.178 1.00 0.29 O ATOM 214 CB LYS A 13 12.435 -0.700 5.329 1.00 0.20 C ATOM 215 CG LYS A 13 13.241 -1.071 4.083 1.00 0.28 C ATOM 216 CD LYS A 13 14.253 -2.167 4.441 1.00 0.81 C ATOM 217 CE LYS A 13 15.049 -2.602 3.192 1.00 1.32 C ATOM 218 NZ LYS A 13 15.122 -4.091 3.161 1.00 2.02 N ATOM 0 H LYS A 13 12.517 2.131 5.557 1.00 0.20 H new ATOM 0 HA LYS A 13 10.884 0.099 4.079 1.00 0.18 H new ATOM 0 HB2 LYS A 13 13.103 -0.353 6.117 1.00 0.20 H new ATOM 0 HB3 LYS A 13 11.917 -1.578 5.715 1.00 0.20 H new ATOM 0 HG2 LYS A 13 12.574 -1.420 3.295 1.00 0.28 H new ATOM 0 HG3 LYS A 13 13.759 -0.193 3.697 1.00 0.28 H new ATOM 0 HD2 LYS A 13 14.938 -1.801 5.206 1.00 0.81 H new ATOM 0 HD3 LYS A 13 13.732 -3.026 4.864 1.00 0.81 H new ATOM 0 HE2 LYS A 13 14.566 -2.229 2.289 1.00 1.32 H new ATOM 0 HE3 LYS A 13 16.052 -2.176 3.217 1.00 1.32 H new ATOM 0 HZ1 LYS A 13 15.657 -4.395 2.322 1.00 2.02 H new ATOM 0 HZ2 LYS A 13 15.600 -4.433 4.019 1.00 2.02 H new ATOM 0 HZ3 LYS A 13 14.160 -4.485 3.120 1.00 2.02 H new ATOM 232 N GLY A 14 9.241 0.133 5.956 1.00 0.19 N ATOM 233 CA GLY A 14 8.246 0.282 7.051 1.00 0.24 C ATOM 234 C GLY A 14 6.905 -0.314 6.645 1.00 0.20 C ATOM 235 O GLY A 14 6.741 -0.843 5.563 1.00 0.19 O ATOM 0 H GLY A 14 8.899 -0.318 5.107 1.00 0.19 H new ATOM 0 HA2 GLY A 14 8.612 -0.212 7.951 1.00 0.24 H new ATOM 0 HA3 GLY A 14 8.122 1.337 7.295 1.00 0.24 H new ATOM 239 N GLU A 15 5.942 -0.224 7.520 1.00 0.19 N ATOM 240 CA GLU A 15 4.588 -0.770 7.229 1.00 0.18 C ATOM 241 C GLU A 15 3.545 0.195 7.795 1.00 0.18 C ATOM 242 O GLU A 15 3.784 0.880 8.769 1.00 0.24 O ATOM 243 CB GLU A 15 4.427 -2.125 7.925 1.00 0.23 C ATOM 244 CG GLU A 15 5.312 -3.173 7.247 1.00 0.43 C ATOM 245 CD GLU A 15 5.312 -4.450 8.089 1.00 0.86 C ATOM 246 OE1 GLU A 15 4.653 -4.459 9.117 1.00 1.51 O ATOM 247 OE2 GLU A 15 5.971 -5.397 7.694 1.00 1.68 O ATOM 0 H GLU A 15 6.038 0.211 8.437 1.00 0.19 H new ATOM 0 HA GLU A 15 4.459 -0.889 6.153 1.00 0.18 H new ATOM 0 HB2 GLU A 15 4.696 -2.036 8.977 1.00 0.23 H new ATOM 0 HB3 GLU A 15 3.384 -2.440 7.888 1.00 0.23 H new ATOM 0 HG2 GLU A 15 4.943 -3.384 6.244 1.00 0.43 H new ATOM 0 HG3 GLU A 15 6.328 -2.794 7.139 1.00 0.43 H new ATOM 254 N THR A 16 2.387 0.248 7.201 1.00 0.16 N ATOM 255 CA THR A 16 1.322 1.160 7.709 1.00 0.17 C ATOM 256 C THR A 16 -0.037 0.553 7.377 1.00 0.16 C ATOM 257 O THR A 16 -0.139 -0.355 6.576 1.00 0.25 O ATOM 258 CB THR A 16 1.450 2.539 7.052 1.00 0.18 C ATOM 259 OG1 THR A 16 0.405 3.380 7.519 1.00 0.34 O ATOM 260 CG2 THR A 16 1.353 2.399 5.535 1.00 0.30 C ATOM 0 H THR A 16 2.130 -0.303 6.382 1.00 0.16 H new ATOM 0 HA THR A 16 1.424 1.280 8.788 1.00 0.17 H new ATOM 0 HB THR A 16 2.415 2.975 7.310 1.00 0.18 H new ATOM 0 HG1 THR A 16 0.485 4.263 7.102 1.00 0.34 H new ATOM 0 HG21 THR A 16 1.444 3.382 5.072 1.00 0.30 H new ATOM 0 HG22 THR A 16 2.155 1.753 5.177 1.00 0.30 H new ATOM 0 HG23 THR A 16 0.390 1.962 5.271 1.00 0.30 H new ATOM 268 N THR A 17 -1.082 1.040 7.992 1.00 0.15 N ATOM 269 CA THR A 17 -2.445 0.493 7.729 1.00 0.14 C ATOM 270 C THR A 17 -3.415 1.651 7.540 1.00 0.15 C ATOM 271 O THR A 17 -3.165 2.762 7.963 1.00 0.21 O ATOM 272 CB THR A 17 -2.901 -0.340 8.930 1.00 0.16 C ATOM 273 OG1 THR A 17 -3.222 0.529 10.006 1.00 0.19 O ATOM 274 CG2 THR A 17 -1.779 -1.285 9.359 1.00 0.20 C ATOM 0 H THR A 17 -1.049 1.800 8.671 1.00 0.15 H new ATOM 0 HA THR A 17 -2.422 -0.130 6.835 1.00 0.14 H new ATOM 0 HB THR A 17 -3.778 -0.925 8.653 1.00 0.16 H new ATOM 0 HG1 THR A 17 -3.516 0.000 10.777 1.00 0.19 H new ATOM 0 HG21 THR A 17 -2.108 -1.876 10.214 1.00 0.20 H new ATOM 0 HG22 THR A 17 -1.528 -1.950 8.533 1.00 0.20 H new ATOM 0 HG23 THR A 17 -0.900 -0.704 9.636 1.00 0.20 H new ATOM 282 N THR A 18 -4.522 1.399 6.912 1.00 0.13 N ATOM 283 CA THR A 18 -5.517 2.480 6.697 1.00 0.16 C ATOM 284 C THR A 18 -6.900 1.852 6.548 1.00 0.14 C ATOM 285 O THR A 18 -7.030 0.685 6.235 1.00 0.12 O ATOM 286 CB THR A 18 -5.149 3.273 5.431 1.00 0.19 C ATOM 287 OG1 THR A 18 -5.839 4.515 5.440 1.00 0.23 O ATOM 288 CG2 THR A 18 -5.535 2.488 4.168 1.00 0.18 C ATOM 0 H THR A 18 -4.783 0.488 6.536 1.00 0.13 H new ATOM 0 HA THR A 18 -5.520 3.163 7.546 1.00 0.16 H new ATOM 0 HB THR A 18 -4.072 3.441 5.423 1.00 0.19 H new ATOM 0 HG1 THR A 18 -5.606 5.024 4.636 1.00 0.23 H new ATOM 0 HG21 THR A 18 -5.266 3.066 3.284 1.00 0.18 H new ATOM 0 HG22 THR A 18 -5.004 1.536 4.154 1.00 0.18 H new ATOM 0 HG23 THR A 18 -6.609 2.304 4.168 1.00 0.18 H new ATOM 296 N GLU A 19 -7.931 2.615 6.770 1.00 0.17 N ATOM 297 CA GLU A 19 -9.316 2.081 6.648 1.00 0.19 C ATOM 298 C GLU A 19 -9.916 2.577 5.335 1.00 0.20 C ATOM 299 O GLU A 19 -9.833 3.745 5.011 1.00 0.28 O ATOM 300 CB GLU A 19 -10.144 2.596 7.825 1.00 0.27 C ATOM 301 CG GLU A 19 -11.538 1.976 7.788 1.00 1.13 C ATOM 302 CD GLU A 19 -12.336 2.455 9.002 1.00 1.66 C ATOM 303 OE1 GLU A 19 -11.745 3.097 9.857 1.00 2.16 O ATOM 304 OE2 GLU A 19 -13.521 2.174 9.059 1.00 2.22 O ATOM 0 H GLU A 19 -7.873 3.599 7.034 1.00 0.17 H new ATOM 0 HA GLU A 19 -9.311 0.991 6.657 1.00 0.19 H new ATOM 0 HB2 GLU A 19 -9.651 2.348 8.765 1.00 0.27 H new ATOM 0 HB3 GLU A 19 -10.218 3.683 7.781 1.00 0.27 H new ATOM 0 HG2 GLU A 19 -12.050 2.258 6.868 1.00 1.13 H new ATOM 0 HG3 GLU A 19 -11.465 0.888 7.792 1.00 1.13 H new ATOM 311 N ALA A 20 -10.509 1.705 4.564 1.00 0.20 N ATOM 312 CA ALA A 20 -11.099 2.139 3.263 1.00 0.24 C ATOM 313 C ALA A 20 -12.337 1.280 2.961 1.00 0.28 C ATOM 314 O ALA A 20 -12.377 0.104 3.254 1.00 0.39 O ATOM 315 CB ALA A 20 -10.032 1.978 2.153 1.00 0.25 C ATOM 0 H ALA A 20 -10.611 0.713 4.778 1.00 0.20 H new ATOM 0 HA ALA A 20 -11.405 3.184 3.309 1.00 0.24 H new ATOM 0 HB1 ALA A 20 -10.451 2.292 1.197 1.00 0.25 H new ATOM 0 HB2 ALA A 20 -9.165 2.595 2.389 1.00 0.25 H new ATOM 0 HB3 ALA A 20 -9.727 0.933 2.090 1.00 0.25 H new ATOM 321 N VAL A 21 -13.348 1.873 2.390 1.00 0.27 N ATOM 322 CA VAL A 21 -14.591 1.106 2.085 1.00 0.33 C ATOM 323 C VAL A 21 -14.274 -0.054 1.139 1.00 0.29 C ATOM 324 O VAL A 21 -14.937 -1.072 1.151 1.00 0.38 O ATOM 325 CB VAL A 21 -15.618 2.038 1.436 1.00 0.39 C ATOM 326 CG1 VAL A 21 -16.107 3.060 2.466 1.00 0.48 C ATOM 327 CG2 VAL A 21 -14.968 2.773 0.262 1.00 0.55 C ATOM 0 H VAL A 21 -13.369 2.857 2.121 1.00 0.27 H new ATOM 0 HA VAL A 21 -15.000 0.703 3.012 1.00 0.33 H new ATOM 0 HB VAL A 21 -16.463 1.451 1.077 1.00 0.39 H new ATOM 0 HG11 VAL A 21 -16.838 3.723 2.002 1.00 0.48 H new ATOM 0 HG12 VAL A 21 -16.570 2.539 3.304 1.00 0.48 H new ATOM 0 HG13 VAL A 21 -15.262 3.647 2.826 1.00 0.48 H new ATOM 0 HG21 VAL A 21 -15.698 3.437 -0.201 1.00 0.55 H new ATOM 0 HG22 VAL A 21 -14.122 3.359 0.623 1.00 0.55 H new ATOM 0 HG23 VAL A 21 -14.620 2.048 -0.473 1.00 0.55 H new ATOM 337 N ASP A 22 -13.272 0.086 0.317 1.00 0.23 N ATOM 338 CA ASP A 22 -12.936 -1.022 -0.624 1.00 0.24 C ATOM 339 C ASP A 22 -11.487 -0.885 -1.095 1.00 0.20 C ATOM 340 O ASP A 22 -10.789 0.047 -0.744 1.00 0.26 O ATOM 341 CB ASP A 22 -13.877 -0.972 -1.831 1.00 0.27 C ATOM 342 CG ASP A 22 -13.595 0.285 -2.654 1.00 0.40 C ATOM 343 OD1 ASP A 22 -12.879 1.142 -2.163 1.00 1.16 O ATOM 344 OD2 ASP A 22 -14.103 0.371 -3.760 1.00 0.98 O ATOM 0 H ASP A 22 -12.675 0.911 0.255 1.00 0.23 H new ATOM 0 HA ASP A 22 -13.055 -1.976 -0.111 1.00 0.24 H new ATOM 0 HB2 ASP A 22 -13.740 -1.860 -2.448 1.00 0.27 H new ATOM 0 HB3 ASP A 22 -14.914 -0.974 -1.496 1.00 0.27 H new ATOM 349 N ALA A 23 -11.031 -1.817 -1.884 1.00 0.19 N ATOM 350 CA ALA A 23 -9.628 -1.759 -2.375 1.00 0.18 C ATOM 351 C ALA A 23 -9.454 -0.545 -3.287 1.00 0.19 C ATOM 352 O ALA A 23 -8.433 0.112 -3.266 1.00 0.26 O ATOM 353 CB ALA A 23 -9.311 -3.036 -3.156 1.00 0.23 C ATOM 0 H ALA A 23 -11.572 -2.618 -2.210 1.00 0.19 H new ATOM 0 HA ALA A 23 -8.949 -1.672 -1.527 1.00 0.18 H new ATOM 0 HB1 ALA A 23 -8.283 -2.996 -3.517 1.00 0.23 H new ATOM 0 HB2 ALA A 23 -9.433 -3.901 -2.504 1.00 0.23 H new ATOM 0 HB3 ALA A 23 -9.990 -3.122 -4.004 1.00 0.23 H new ATOM 359 N ALA A 24 -10.435 -0.241 -4.094 1.00 0.22 N ATOM 360 CA ALA A 24 -10.320 0.926 -5.010 1.00 0.24 C ATOM 361 C ALA A 24 -9.944 2.180 -4.216 1.00 0.22 C ATOM 362 O ALA A 24 -9.178 3.001 -4.681 1.00 0.27 O ATOM 363 CB ALA A 24 -11.659 1.153 -5.712 1.00 0.29 C ATOM 0 H ALA A 24 -11.314 -0.754 -4.157 1.00 0.22 H new ATOM 0 HA ALA A 24 -9.545 0.725 -5.750 1.00 0.24 H new ATOM 0 HB1 ALA A 24 -11.577 2.008 -6.384 1.00 0.29 H new ATOM 0 HB2 ALA A 24 -11.924 0.265 -6.285 1.00 0.29 H new ATOM 0 HB3 ALA A 24 -12.431 1.349 -4.968 1.00 0.29 H new ATOM 369 N THR A 25 -10.467 2.351 -3.023 1.00 0.20 N ATOM 370 CA THR A 25 -10.135 3.553 -2.207 1.00 0.21 C ATOM 371 C THR A 25 -8.676 3.486 -1.756 1.00 0.17 C ATOM 372 O THR A 25 -7.973 4.475 -1.734 1.00 0.23 O ATOM 373 CB THR A 25 -11.056 3.606 -0.984 1.00 0.25 C ATOM 374 OG1 THR A 25 -12.409 3.644 -1.418 1.00 0.44 O ATOM 375 CG2 THR A 25 -10.758 4.866 -0.167 1.00 0.36 C ATOM 0 H THR A 25 -11.115 1.700 -2.580 1.00 0.20 H new ATOM 0 HA THR A 25 -10.279 4.451 -2.808 1.00 0.21 H new ATOM 0 HB THR A 25 -10.887 2.724 -0.367 1.00 0.25 H new ATOM 0 HG1 THR A 25 -12.671 2.760 -1.749 1.00 0.44 H new ATOM 0 HG21 THR A 25 -11.415 4.900 0.702 1.00 0.36 H new ATOM 0 HG22 THR A 25 -9.720 4.848 0.164 1.00 0.36 H new ATOM 0 HG23 THR A 25 -10.927 5.748 -0.784 1.00 0.36 H new ATOM 383 N ALA A 26 -8.219 2.324 -1.386 1.00 0.12 N ATOM 384 CA ALA A 26 -6.810 2.187 -0.928 1.00 0.12 C ATOM 385 C ALA A 26 -5.861 2.579 -2.073 1.00 0.13 C ATOM 386 O ALA A 26 -4.829 3.184 -1.856 1.00 0.18 O ATOM 387 CB ALA A 26 -6.582 0.725 -0.492 1.00 0.12 C ATOM 0 H ALA A 26 -8.762 1.461 -1.381 1.00 0.12 H new ATOM 0 HA ALA A 26 -6.610 2.846 -0.083 1.00 0.12 H new ATOM 0 HB1 ALA A 26 -5.554 0.603 -0.152 1.00 0.12 H new ATOM 0 HB2 ALA A 26 -7.265 0.477 0.321 1.00 0.12 H new ATOM 0 HB3 ALA A 26 -6.766 0.061 -1.336 1.00 0.12 H new ATOM 393 N GLU A 27 -6.177 2.195 -3.269 1.00 0.13 N ATOM 394 CA GLU A 27 -5.255 2.507 -4.400 1.00 0.17 C ATOM 395 C GLU A 27 -4.939 4.003 -4.473 1.00 0.18 C ATOM 396 O GLU A 27 -3.790 4.396 -4.507 1.00 0.27 O ATOM 397 CB GLU A 27 -5.905 2.072 -5.715 1.00 0.21 C ATOM 398 CG GLU A 27 -5.952 0.544 -5.784 1.00 0.30 C ATOM 399 CD GLU A 27 -6.653 0.115 -7.074 1.00 0.31 C ATOM 400 OE1 GLU A 27 -7.018 0.987 -7.845 1.00 1.06 O ATOM 401 OE2 GLU A 27 -6.819 -1.078 -7.266 1.00 1.03 O ATOM 0 H GLU A 27 -7.023 1.683 -3.519 1.00 0.13 H new ATOM 0 HA GLU A 27 -4.323 1.967 -4.234 1.00 0.17 H new ATOM 0 HB2 GLU A 27 -6.913 2.480 -5.787 1.00 0.21 H new ATOM 0 HB3 GLU A 27 -5.340 2.467 -6.560 1.00 0.21 H new ATOM 0 HG2 GLU A 27 -4.942 0.136 -5.753 1.00 0.30 H new ATOM 0 HG3 GLU A 27 -6.483 0.146 -4.919 1.00 0.30 H new ATOM 408 N LYS A 28 -5.932 4.846 -4.523 1.00 0.17 N ATOM 409 CA LYS A 28 -5.636 6.307 -4.623 1.00 0.21 C ATOM 410 C LYS A 28 -5.005 6.821 -3.324 1.00 0.19 C ATOM 411 O LYS A 28 -4.158 7.692 -3.341 1.00 0.23 O ATOM 412 CB LYS A 28 -6.916 7.098 -4.937 1.00 0.28 C ATOM 413 CG LYS A 28 -7.818 7.177 -3.704 1.00 1.25 C ATOM 414 CD LYS A 28 -9.180 7.752 -4.104 1.00 1.32 C ATOM 415 CE LYS A 28 -9.938 8.192 -2.851 1.00 1.98 C ATOM 416 NZ LYS A 28 -11.343 8.534 -3.211 1.00 2.67 N ATOM 0 H LYS A 28 -6.920 4.596 -4.500 1.00 0.17 H new ATOM 0 HA LYS A 28 -4.926 6.454 -5.437 1.00 0.21 H new ATOM 0 HB2 LYS A 28 -6.656 8.103 -5.269 1.00 0.28 H new ATOM 0 HB3 LYS A 28 -7.453 6.620 -5.757 1.00 0.28 H new ATOM 0 HG2 LYS A 28 -7.944 6.186 -3.268 1.00 1.25 H new ATOM 0 HG3 LYS A 28 -7.356 7.804 -2.942 1.00 1.25 H new ATOM 0 HD2 LYS A 28 -9.045 8.599 -4.776 1.00 1.32 H new ATOM 0 HD3 LYS A 28 -9.757 7.003 -4.647 1.00 1.32 H new ATOM 0 HE2 LYS A 28 -9.926 7.395 -2.108 1.00 1.98 H new ATOM 0 HE3 LYS A 28 -9.447 9.055 -2.401 1.00 1.98 H new ATOM 0 HZ1 LYS A 28 -11.857 8.833 -2.358 1.00 2.67 H new ATOM 0 HZ2 LYS A 28 -11.345 9.308 -3.905 1.00 2.67 H new ATOM 0 HZ3 LYS A 28 -11.809 7.700 -3.621 1.00 2.67 H new ATOM 430 N VAL A 29 -5.424 6.313 -2.195 1.00 0.18 N ATOM 431 CA VAL A 29 -4.858 6.805 -0.904 1.00 0.18 C ATOM 432 C VAL A 29 -3.384 6.400 -0.774 1.00 0.15 C ATOM 433 O VAL A 29 -2.526 7.223 -0.526 1.00 0.18 O ATOM 434 CB VAL A 29 -5.662 6.196 0.250 1.00 0.18 C ATOM 435 CG1 VAL A 29 -4.972 6.494 1.587 1.00 0.20 C ATOM 436 CG2 VAL A 29 -7.071 6.794 0.257 1.00 0.23 C ATOM 0 H VAL A 29 -6.130 5.582 -2.111 1.00 0.18 H new ATOM 0 HA VAL A 29 -4.921 7.893 -0.874 1.00 0.18 H new ATOM 0 HB VAL A 29 -5.721 5.116 0.114 1.00 0.18 H new ATOM 0 HG11 VAL A 29 -5.551 6.057 2.401 1.00 0.20 H new ATOM 0 HG12 VAL A 29 -3.970 6.064 1.583 1.00 0.20 H new ATOM 0 HG13 VAL A 29 -4.904 7.573 1.729 1.00 0.20 H new ATOM 0 HG21 VAL A 29 -7.645 6.363 1.077 1.00 0.23 H new ATOM 0 HG22 VAL A 29 -7.007 7.874 0.388 1.00 0.23 H new ATOM 0 HG23 VAL A 29 -7.565 6.572 -0.689 1.00 0.23 H new ATOM 446 N PHE A 30 -3.085 5.139 -0.915 1.00 0.10 N ATOM 447 CA PHE A 30 -1.667 4.700 -0.771 1.00 0.09 C ATOM 448 C PHE A 30 -0.796 5.340 -1.857 1.00 0.10 C ATOM 449 O PHE A 30 0.338 5.701 -1.614 1.00 0.15 O ATOM 450 CB PHE A 30 -1.561 3.170 -0.868 1.00 0.10 C ATOM 451 CG PHE A 30 -2.030 2.516 0.424 1.00 0.09 C ATOM 452 CD1 PHE A 30 -1.411 2.820 1.651 1.00 0.09 C ATOM 453 CD2 PHE A 30 -3.081 1.592 0.392 1.00 0.10 C ATOM 454 CE1 PHE A 30 -1.847 2.200 2.828 1.00 0.10 C ATOM 455 CE2 PHE A 30 -3.515 0.974 1.572 1.00 0.10 C ATOM 456 CZ PHE A 30 -2.896 1.278 2.789 1.00 0.10 C ATOM 0 H PHE A 30 -3.754 4.398 -1.122 1.00 0.10 H new ATOM 0 HA PHE A 30 -1.313 5.020 0.209 1.00 0.09 H new ATOM 0 HB2 PHE A 30 -2.163 2.811 -1.703 1.00 0.10 H new ATOM 0 HB3 PHE A 30 -0.529 2.884 -1.073 1.00 0.10 H new ATOM 0 HD1 PHE A 30 -0.599 3.532 1.684 1.00 0.09 H new ATOM 0 HD2 PHE A 30 -3.559 1.354 -0.547 1.00 0.10 H new ATOM 0 HE1 PHE A 30 -1.371 2.435 3.769 1.00 0.10 H new ATOM 0 HE2 PHE A 30 -4.327 0.263 1.542 1.00 0.10 H new ATOM 0 HZ PHE A 30 -3.229 0.800 3.698 1.00 0.10 H new ATOM 466 N LYS A 31 -1.302 5.484 -3.050 1.00 0.10 N ATOM 467 CA LYS A 31 -0.476 6.101 -4.124 1.00 0.12 C ATOM 468 C LYS A 31 -0.078 7.517 -3.705 1.00 0.13 C ATOM 469 O LYS A 31 1.047 7.937 -3.894 1.00 0.16 O ATOM 470 CB LYS A 31 -1.279 6.142 -5.426 1.00 0.13 C ATOM 471 CG LYS A 31 -0.390 6.625 -6.575 1.00 0.21 C ATOM 472 CD LYS A 31 -1.208 6.649 -7.868 1.00 0.67 C ATOM 473 CE LYS A 31 -0.343 7.168 -9.019 1.00 1.32 C ATOM 474 NZ LYS A 31 0.846 6.288 -9.188 1.00 2.07 N ATOM 0 H LYS A 31 -2.243 5.204 -3.326 1.00 0.10 H new ATOM 0 HA LYS A 31 0.425 5.509 -4.283 1.00 0.12 H new ATOM 0 HB2 LYS A 31 -1.672 5.151 -5.652 1.00 0.13 H new ATOM 0 HB3 LYS A 31 -2.135 6.807 -5.314 1.00 0.13 H new ATOM 0 HG2 LYS A 31 -0.002 7.620 -6.357 1.00 0.21 H new ATOM 0 HG3 LYS A 31 0.470 5.965 -6.687 1.00 0.21 H new ATOM 0 HD2 LYS A 31 -1.572 5.648 -8.097 1.00 0.67 H new ATOM 0 HD3 LYS A 31 -2.084 7.286 -7.743 1.00 0.67 H new ATOM 0 HE2 LYS A 31 -0.924 7.192 -9.941 1.00 1.32 H new ATOM 0 HE3 LYS A 31 -0.025 8.191 -8.816 1.00 1.32 H new ATOM 0 HZ1 LYS A 31 1.241 6.418 -10.141 1.00 2.07 H new ATOM 0 HZ2 LYS A 31 1.565 6.535 -8.478 1.00 2.07 H new ATOM 0 HZ3 LYS A 31 0.564 5.295 -9.063 1.00 2.07 H new ATOM 488 N GLN A 32 -0.986 8.253 -3.123 1.00 0.13 N ATOM 489 CA GLN A 32 -0.650 9.633 -2.676 1.00 0.16 C ATOM 490 C GLN A 32 0.331 9.555 -1.506 1.00 0.16 C ATOM 491 O GLN A 32 1.286 10.302 -1.428 1.00 0.19 O ATOM 492 CB GLN A 32 -1.937 10.337 -2.237 1.00 0.19 C ATOM 493 CG GLN A 32 -1.609 11.705 -1.639 1.00 0.28 C ATOM 494 CD GLN A 32 -2.907 12.489 -1.441 1.00 1.02 C ATOM 495 OE1 GLN A 32 -3.227 13.362 -2.222 1.00 1.84 O ATOM 496 NE2 GLN A 32 -3.685 12.197 -0.434 1.00 1.77 N ATOM 0 H GLN A 32 -1.945 7.958 -2.938 1.00 0.13 H new ATOM 0 HA GLN A 32 -0.190 10.194 -3.490 1.00 0.16 H new ATOM 0 HB2 GLN A 32 -2.605 10.455 -3.090 1.00 0.19 H new ATOM 0 HB3 GLN A 32 -2.462 9.727 -1.502 1.00 0.19 H new ATOM 0 HG2 GLN A 32 -1.093 11.585 -0.686 1.00 0.28 H new ATOM 0 HG3 GLN A 32 -0.936 12.252 -2.299 1.00 0.28 H new ATOM 0 HE21 GLN A 32 -3.416 11.464 0.222 1.00 1.77 H new ATOM 0 HE22 GLN A 32 -4.561 12.702 -0.303 1.00 1.77 H new ATOM 505 N TYR A 33 0.100 8.648 -0.597 1.00 0.14 N ATOM 506 CA TYR A 33 1.013 8.505 0.570 1.00 0.15 C ATOM 507 C TYR A 33 2.418 8.179 0.064 1.00 0.16 C ATOM 508 O TYR A 33 3.395 8.771 0.481 1.00 0.19 O ATOM 509 CB TYR A 33 0.506 7.367 1.460 1.00 0.17 C ATOM 510 CG TYR A 33 1.407 7.203 2.660 1.00 0.19 C ATOM 511 CD1 TYR A 33 2.516 6.351 2.595 1.00 0.22 C ATOM 512 CD2 TYR A 33 1.123 7.892 3.847 1.00 0.21 C ATOM 513 CE1 TYR A 33 3.340 6.188 3.715 1.00 0.25 C ATOM 514 CE2 TYR A 33 1.949 7.730 4.966 1.00 0.24 C ATOM 515 CZ TYR A 33 3.057 6.878 4.899 1.00 0.26 C ATOM 516 OH TYR A 33 3.870 6.714 6.002 1.00 0.30 O ATOM 0 H TYR A 33 -0.685 7.997 -0.613 1.00 0.14 H new ATOM 0 HA TYR A 33 1.040 9.431 1.144 1.00 0.15 H new ATOM 0 HB2 TYR A 33 -0.512 7.577 1.787 1.00 0.17 H new ATOM 0 HB3 TYR A 33 0.473 6.438 0.891 1.00 0.17 H new ATOM 0 HD1 TYR A 33 2.736 5.820 1.681 1.00 0.22 H new ATOM 0 HD2 TYR A 33 0.267 8.548 3.899 1.00 0.21 H new ATOM 0 HE1 TYR A 33 4.194 5.529 3.665 1.00 0.25 H new ATOM 0 HE2 TYR A 33 1.731 8.262 5.880 1.00 0.24 H new ATOM 0 HH TYR A 33 3.535 7.265 6.740 1.00 0.30 H new ATOM 526 N ALA A 34 2.525 7.246 -0.842 1.00 0.15 N ATOM 527 CA ALA A 34 3.864 6.890 -1.388 1.00 0.18 C ATOM 528 C ALA A 34 4.445 8.108 -2.116 1.00 0.20 C ATOM 529 O ALA A 34 5.603 8.439 -1.964 1.00 0.25 O ATOM 530 CB ALA A 34 3.720 5.704 -2.353 1.00 0.20 C ATOM 0 H ALA A 34 1.744 6.716 -1.227 1.00 0.15 H new ATOM 0 HA ALA A 34 4.537 6.604 -0.580 1.00 0.18 H new ATOM 0 HB1 ALA A 34 4.699 5.441 -2.755 1.00 0.20 H new ATOM 0 HB2 ALA A 34 3.305 4.849 -1.819 1.00 0.20 H new ATOM 0 HB3 ALA A 34 3.054 5.979 -3.171 1.00 0.20 H new ATOM 536 N ASN A 35 3.644 8.778 -2.901 1.00 0.20 N ATOM 537 CA ASN A 35 4.148 9.976 -3.630 1.00 0.25 C ATOM 538 C ASN A 35 4.633 11.011 -2.618 1.00 0.26 C ATOM 539 O ASN A 35 5.693 11.588 -2.763 1.00 0.33 O ATOM 540 CB ASN A 35 3.018 10.578 -4.466 1.00 0.29 C ATOM 541 CG ASN A 35 3.539 11.807 -5.212 1.00 0.48 C ATOM 542 OD1 ASN A 35 4.614 11.780 -5.778 1.00 1.11 O ATOM 543 ND2 ASN A 35 2.818 12.895 -5.235 1.00 1.23 N ATOM 0 H ASN A 35 2.665 8.547 -3.068 1.00 0.20 H new ATOM 0 HA ASN A 35 4.970 9.686 -4.285 1.00 0.25 H new ATOM 0 HB2 ASN A 35 2.642 9.840 -5.175 1.00 0.29 H new ATOM 0 HB3 ASN A 35 2.183 10.856 -3.823 1.00 0.29 H new ATOM 0 HD21 ASN A 35 3.157 13.721 -5.728 1.00 1.23 H new ATOM 0 HD22 ASN A 35 1.916 12.919 -4.760 1.00 1.23 H new ATOM 550 N ASP A 36 3.864 11.252 -1.590 1.00 0.26 N ATOM 551 CA ASP A 36 4.277 12.250 -0.567 1.00 0.30 C ATOM 552 C ASP A 36 5.574 11.792 0.100 1.00 0.32 C ATOM 553 O ASP A 36 6.327 12.590 0.622 1.00 0.45 O ATOM 554 CB ASP A 36 3.175 12.379 0.487 1.00 0.38 C ATOM 555 CG ASP A 36 1.959 13.076 -0.127 1.00 0.58 C ATOM 556 OD1 ASP A 36 2.131 13.752 -1.128 1.00 1.29 O ATOM 557 OD2 ASP A 36 0.876 12.922 0.413 1.00 1.19 O ATOM 0 H ASP A 36 2.967 10.799 -1.416 1.00 0.26 H new ATOM 0 HA ASP A 36 4.440 13.216 -1.044 1.00 0.30 H new ATOM 0 HB2 ASP A 36 2.894 11.393 0.857 1.00 0.38 H new ATOM 0 HB3 ASP A 36 3.540 12.948 1.342 1.00 0.38 H new ATOM 562 N ASN A 37 5.841 10.510 0.095 1.00 0.33 N ATOM 563 CA ASN A 37 7.087 9.992 0.738 1.00 0.40 C ATOM 564 C ASN A 37 8.168 9.762 -0.324 1.00 0.42 C ATOM 565 O ASN A 37 9.226 9.239 -0.035 1.00 0.59 O ATOM 566 CB ASN A 37 6.778 8.667 1.440 1.00 0.43 C ATOM 567 CG ASN A 37 5.753 8.906 2.549 1.00 0.48 C ATOM 568 OD1 ASN A 37 5.190 7.972 3.084 1.00 0.64 O ATOM 569 ND2 ASN A 37 5.481 10.128 2.918 1.00 0.59 N ATOM 0 H ASN A 37 5.247 9.797 -0.329 1.00 0.33 H new ATOM 0 HA ASN A 37 7.447 10.722 1.463 1.00 0.40 H new ATOM 0 HB2 ASN A 37 6.391 7.944 0.722 1.00 0.43 H new ATOM 0 HB3 ASN A 37 7.691 8.243 1.859 1.00 0.43 H new ATOM 0 HD21 ASN A 37 4.796 10.298 3.655 1.00 0.59 H new ATOM 0 HD22 ASN A 37 5.953 10.913 2.470 1.00 0.59 H new ATOM 576 N GLY A 38 7.926 10.162 -1.545 1.00 0.32 N ATOM 577 CA GLY A 38 8.959 9.979 -2.607 1.00 0.38 C ATOM 578 C GLY A 38 9.164 8.490 -2.905 1.00 0.39 C ATOM 579 O GLY A 38 10.260 8.063 -3.211 1.00 0.72 O ATOM 0 H GLY A 38 7.061 10.606 -1.852 1.00 0.32 H new ATOM 0 HA2 GLY A 38 8.652 10.499 -3.515 1.00 0.38 H new ATOM 0 HA3 GLY A 38 9.901 10.425 -2.287 1.00 0.38 H new ATOM 583 N VAL A 39 8.125 7.691 -2.812 1.00 0.24 N ATOM 584 CA VAL A 39 8.260 6.220 -3.082 1.00 0.22 C ATOM 585 C VAL A 39 7.504 5.836 -4.359 1.00 0.25 C ATOM 586 O VAL A 39 6.335 6.126 -4.513 1.00 0.40 O ATOM 587 CB VAL A 39 7.666 5.442 -1.910 1.00 0.23 C ATOM 588 CG1 VAL A 39 7.731 3.943 -2.205 1.00 0.26 C ATOM 589 CG2 VAL A 39 8.468 5.740 -0.644 1.00 0.32 C ATOM 0 H VAL A 39 7.185 7.995 -2.560 1.00 0.24 H new ATOM 0 HA VAL A 39 9.316 5.981 -3.206 1.00 0.22 H new ATOM 0 HB VAL A 39 6.628 5.741 -1.767 1.00 0.23 H new ATOM 0 HG11 VAL A 39 7.307 3.389 -1.368 1.00 0.26 H new ATOM 0 HG12 VAL A 39 7.163 3.725 -3.109 1.00 0.26 H new ATOM 0 HG13 VAL A 39 8.770 3.645 -2.348 1.00 0.26 H new ATOM 0 HG21 VAL A 39 8.045 5.185 0.194 1.00 0.32 H new ATOM 0 HG22 VAL A 39 9.505 5.440 -0.791 1.00 0.32 H new ATOM 0 HG23 VAL A 39 8.426 6.808 -0.430 1.00 0.32 H new ATOM 599 N ASP A 40 8.168 5.156 -5.262 1.00 0.27 N ATOM 600 CA ASP A 40 7.516 4.702 -6.532 1.00 0.29 C ATOM 601 C ASP A 40 7.414 3.172 -6.507 1.00 0.26 C ATOM 602 O ASP A 40 6.548 2.614 -5.877 1.00 0.36 O ATOM 603 CB ASP A 40 8.360 5.154 -7.725 1.00 0.39 C ATOM 604 CG ASP A 40 8.259 6.675 -7.862 1.00 0.66 C ATOM 605 OD1 ASP A 40 7.389 7.250 -7.228 1.00 1.33 O ATOM 606 OD2 ASP A 40 9.056 7.240 -8.592 1.00 1.21 O ATOM 0 H ASP A 40 9.149 4.892 -5.172 1.00 0.27 H new ATOM 0 HA ASP A 40 6.519 5.134 -6.623 1.00 0.29 H new ATOM 0 HB2 ASP A 40 9.399 4.857 -7.584 1.00 0.39 H new ATOM 0 HB3 ASP A 40 8.011 4.670 -8.637 1.00 0.39 H new ATOM 611 N GLY A 41 8.325 2.495 -7.153 1.00 0.20 N ATOM 612 CA GLY A 41 8.344 1.000 -7.138 1.00 0.22 C ATOM 613 C GLY A 41 7.152 0.394 -7.876 1.00 0.18 C ATOM 614 O GLY A 41 6.181 1.055 -8.187 1.00 0.26 O ATOM 0 H GLY A 41 9.072 2.922 -7.701 1.00 0.20 H new ATOM 0 HA2 GLY A 41 9.268 0.647 -7.595 1.00 0.22 H new ATOM 0 HA3 GLY A 41 8.345 0.650 -6.106 1.00 0.22 H new ATOM 618 N GLU A 42 7.227 -0.889 -8.126 1.00 0.13 N ATOM 619 CA GLU A 42 6.107 -1.591 -8.810 1.00 0.15 C ATOM 620 C GLU A 42 5.006 -1.811 -7.782 1.00 0.14 C ATOM 621 O GLU A 42 5.277 -2.156 -6.652 1.00 0.18 O ATOM 622 CB GLU A 42 6.581 -2.951 -9.328 1.00 0.21 C ATOM 623 CG GLU A 42 7.645 -2.754 -10.409 1.00 0.31 C ATOM 624 CD GLU A 42 8.972 -2.354 -9.759 1.00 1.28 C ATOM 625 OE1 GLU A 42 9.064 -2.431 -8.545 1.00 1.98 O ATOM 626 OE2 GLU A 42 9.876 -1.982 -10.488 1.00 2.07 O ATOM 0 H GLU A 42 8.022 -1.480 -7.883 1.00 0.13 H new ATOM 0 HA GLU A 42 5.749 -0.998 -9.651 1.00 0.15 H new ATOM 0 HB2 GLU A 42 6.989 -3.541 -8.507 1.00 0.21 H new ATOM 0 HB3 GLU A 42 5.737 -3.510 -9.733 1.00 0.21 H new ATOM 0 HG2 GLU A 42 7.771 -3.674 -10.980 1.00 0.31 H new ATOM 0 HG3 GLU A 42 7.326 -1.984 -11.111 1.00 0.31 H new ATOM 633 N TRP A 43 3.770 -1.611 -8.148 1.00 0.13 N ATOM 634 CA TRP A 43 2.657 -1.800 -7.172 1.00 0.11 C ATOM 635 C TRP A 43 1.993 -3.157 -7.381 1.00 0.11 C ATOM 636 O TRP A 43 1.682 -3.550 -8.488 1.00 0.13 O ATOM 637 CB TRP A 43 1.632 -0.686 -7.378 1.00 0.12 C ATOM 638 CG TRP A 43 2.213 0.595 -6.876 1.00 0.12 C ATOM 639 CD1 TRP A 43 3.066 1.389 -7.565 1.00 0.13 C ATOM 640 CD2 TRP A 43 2.009 1.233 -5.586 1.00 0.12 C ATOM 641 NE1 TRP A 43 3.399 2.475 -6.775 1.00 0.13 N ATOM 642 CE2 TRP A 43 2.767 2.426 -5.547 1.00 0.12 C ATOM 643 CE3 TRP A 43 1.243 0.895 -4.459 1.00 0.11 C ATOM 644 CZ2 TRP A 43 2.765 3.253 -4.426 1.00 0.12 C ATOM 645 CZ3 TRP A 43 1.237 1.724 -3.329 1.00 0.11 C ATOM 646 CH2 TRP A 43 1.996 2.902 -3.312 1.00 0.12 C ATOM 0 H TRP A 43 3.481 -1.324 -9.083 1.00 0.13 H new ATOM 0 HA TRP A 43 3.052 -1.763 -6.157 1.00 0.11 H new ATOM 0 HB2 TRP A 43 1.377 -0.597 -8.434 1.00 0.12 H new ATOM 0 HB3 TRP A 43 0.710 -0.917 -6.845 1.00 0.12 H new ATOM 0 HD1 TRP A 43 3.427 1.205 -8.566 1.00 0.13 H new ATOM 0 HE1 TRP A 43 4.033 3.220 -7.063 1.00 0.13 H new ATOM 0 HE3 TRP A 43 0.654 -0.010 -4.463 1.00 0.11 H new ATOM 0 HZ2 TRP A 43 3.353 4.159 -4.417 1.00 0.12 H new ATOM 0 HZ3 TRP A 43 0.645 1.454 -2.467 1.00 0.11 H new ATOM 0 HH2 TRP A 43 1.987 3.538 -2.439 1.00 0.12 H new ATOM 657 N THR A 44 1.765 -3.868 -6.308 1.00 0.10 N ATOM 658 CA THR A 44 1.105 -5.204 -6.396 1.00 0.10 C ATOM 659 C THR A 44 0.029 -5.267 -5.310 1.00 0.11 C ATOM 660 O THR A 44 0.155 -4.645 -4.273 1.00 0.22 O ATOM 661 CB THR A 44 2.147 -6.303 -6.164 1.00 0.12 C ATOM 662 OG1 THR A 44 2.658 -6.203 -4.842 1.00 0.22 O ATOM 663 CG2 THR A 44 3.293 -6.141 -7.166 1.00 0.22 C ATOM 0 H THR A 44 2.011 -3.576 -5.362 1.00 0.10 H new ATOM 0 HA THR A 44 0.657 -5.350 -7.379 1.00 0.10 H new ATOM 0 HB THR A 44 1.680 -7.278 -6.300 1.00 0.12 H new ATOM 0 HG1 THR A 44 2.993 -5.295 -4.689 1.00 0.22 H new ATOM 0 HG21 THR A 44 4.034 -6.923 -7.001 1.00 0.22 H new ATOM 0 HG22 THR A 44 2.903 -6.219 -8.181 1.00 0.22 H new ATOM 0 HG23 THR A 44 3.759 -5.165 -7.031 1.00 0.22 H new ATOM 671 N TYR A 45 -1.043 -5.986 -5.545 1.00 0.09 N ATOM 672 CA TYR A 45 -2.144 -6.055 -4.529 1.00 0.09 C ATOM 673 C TYR A 45 -2.634 -7.496 -4.368 1.00 0.10 C ATOM 674 O TYR A 45 -2.826 -8.216 -5.328 1.00 0.10 O ATOM 675 CB TYR A 45 -3.304 -5.159 -4.986 1.00 0.10 C ATOM 676 CG TYR A 45 -4.517 -5.391 -4.109 1.00 0.10 C ATOM 677 CD1 TYR A 45 -4.478 -5.034 -2.755 1.00 0.10 C ATOM 678 CD2 TYR A 45 -5.675 -5.972 -4.646 1.00 0.10 C ATOM 679 CE1 TYR A 45 -5.596 -5.256 -1.940 1.00 0.11 C ATOM 680 CE2 TYR A 45 -6.789 -6.194 -3.831 1.00 0.11 C ATOM 681 CZ TYR A 45 -6.751 -5.836 -2.479 1.00 0.11 C ATOM 682 OH TYR A 45 -7.851 -6.060 -1.676 1.00 0.12 O ATOM 0 H TYR A 45 -1.204 -6.527 -6.394 1.00 0.09 H new ATOM 0 HA TYR A 45 -1.766 -5.710 -3.567 1.00 0.09 H new ATOM 0 HB2 TYR A 45 -3.006 -4.112 -4.938 1.00 0.10 H new ATOM 0 HB3 TYR A 45 -3.551 -5.373 -6.026 1.00 0.10 H new ATOM 0 HD1 TYR A 45 -3.587 -4.588 -2.339 1.00 0.10 H new ATOM 0 HD2 TYR A 45 -5.706 -6.248 -5.690 1.00 0.10 H new ATOM 0 HE1 TYR A 45 -5.567 -4.980 -0.896 1.00 0.11 H new ATOM 0 HE2 TYR A 45 -7.680 -6.642 -4.245 1.00 0.11 H new ATOM 0 HH TYR A 45 -8.566 -6.467 -2.207 1.00 0.12 H new ATOM 692 N ASP A 46 -2.848 -7.905 -3.141 1.00 0.10 N ATOM 693 CA ASP A 46 -3.344 -9.287 -2.858 1.00 0.12 C ATOM 694 C ASP A 46 -4.762 -9.189 -2.288 1.00 0.13 C ATOM 695 O ASP A 46 -4.965 -8.732 -1.181 1.00 0.19 O ATOM 696 CB ASP A 46 -2.423 -9.946 -1.827 1.00 0.13 C ATOM 697 CG ASP A 46 -2.916 -11.363 -1.525 1.00 0.17 C ATOM 698 OD1 ASP A 46 -4.031 -11.676 -1.907 1.00 0.24 O ATOM 699 OD2 ASP A 46 -2.169 -12.110 -0.915 1.00 0.21 O ATOM 0 H ASP A 46 -2.697 -7.330 -2.312 1.00 0.10 H new ATOM 0 HA ASP A 46 -3.352 -9.882 -3.771 1.00 0.12 H new ATOM 0 HB2 ASP A 46 -1.402 -9.979 -2.206 1.00 0.13 H new ATOM 0 HB3 ASP A 46 -2.404 -9.355 -0.912 1.00 0.13 H new ATOM 704 N ASP A 47 -5.745 -9.604 -3.039 1.00 0.17 N ATOM 705 CA ASP A 47 -7.154 -9.527 -2.553 1.00 0.20 C ATOM 706 C ASP A 47 -7.374 -10.502 -1.391 1.00 0.22 C ATOM 707 O ASP A 47 -8.187 -10.266 -0.519 1.00 0.31 O ATOM 708 CB ASP A 47 -8.106 -9.876 -3.697 1.00 0.26 C ATOM 709 CG ASP A 47 -9.541 -9.560 -3.277 1.00 0.43 C ATOM 710 OD1 ASP A 47 -9.778 -9.451 -2.085 1.00 1.14 O ATOM 711 OD2 ASP A 47 -10.379 -9.428 -4.154 1.00 1.16 O ATOM 0 H ASP A 47 -5.633 -9.996 -3.974 1.00 0.17 H new ATOM 0 HA ASP A 47 -7.351 -8.513 -2.203 1.00 0.20 H new ATOM 0 HB2 ASP A 47 -7.843 -9.308 -4.590 1.00 0.26 H new ATOM 0 HB3 ASP A 47 -8.014 -10.932 -3.952 1.00 0.26 H new ATOM 716 N ALA A 48 -6.666 -11.598 -1.375 1.00 0.21 N ATOM 717 CA ALA A 48 -6.847 -12.586 -0.272 1.00 0.23 C ATOM 718 C ALA A 48 -6.414 -11.967 1.057 1.00 0.22 C ATOM 719 O ALA A 48 -7.034 -12.180 2.080 1.00 0.30 O ATOM 720 CB ALA A 48 -5.999 -13.827 -0.556 1.00 0.29 C ATOM 0 H ALA A 48 -5.971 -11.853 -2.077 1.00 0.21 H new ATOM 0 HA ALA A 48 -7.898 -12.867 -0.211 1.00 0.23 H new ATOM 0 HB1 ALA A 48 -6.130 -14.550 0.249 1.00 0.29 H new ATOM 0 HB2 ALA A 48 -6.313 -14.274 -1.499 1.00 0.29 H new ATOM 0 HB3 ALA A 48 -4.949 -13.543 -0.621 1.00 0.29 H new ATOM 726 N THR A 49 -5.351 -11.205 1.048 1.00 0.19 N ATOM 727 CA THR A 49 -4.859 -10.566 2.309 1.00 0.21 C ATOM 728 C THR A 49 -5.184 -9.073 2.301 1.00 0.18 C ATOM 729 O THR A 49 -4.869 -8.364 3.237 1.00 0.20 O ATOM 730 CB THR A 49 -3.343 -10.744 2.409 1.00 0.26 C ATOM 731 OG1 THR A 49 -2.723 -10.161 1.272 1.00 0.38 O ATOM 732 CG2 THR A 49 -3.001 -12.233 2.475 1.00 0.42 C ATOM 0 H THR A 49 -4.798 -10.996 0.217 1.00 0.19 H new ATOM 0 HA THR A 49 -5.349 -11.038 3.161 1.00 0.21 H new ATOM 0 HB THR A 49 -2.980 -10.254 3.312 1.00 0.26 H new ATOM 0 HG1 THR A 49 -1.752 -10.273 1.336 1.00 0.38 H new ATOM 0 HG21 THR A 49 -1.920 -12.355 2.546 1.00 0.42 H new ATOM 0 HG22 THR A 49 -3.475 -12.677 3.351 1.00 0.42 H new ATOM 0 HG23 THR A 49 -3.364 -12.730 1.575 1.00 0.42 H new ATOM 740 N LYS A 50 -5.803 -8.576 1.262 1.00 0.15 N ATOM 741 CA LYS A 50 -6.123 -7.118 1.231 1.00 0.14 C ATOM 742 C LYS A 50 -4.854 -6.338 1.575 1.00 0.13 C ATOM 743 O LYS A 50 -4.878 -5.394 2.340 1.00 0.16 O ATOM 744 CB LYS A 50 -7.210 -6.808 2.262 1.00 0.18 C ATOM 745 CG LYS A 50 -8.541 -7.411 1.799 1.00 0.29 C ATOM 746 CD LYS A 50 -9.548 -7.414 2.958 1.00 0.81 C ATOM 747 CE LYS A 50 -9.978 -5.982 3.294 1.00 1.46 C ATOM 748 NZ LYS A 50 -10.433 -5.291 2.055 1.00 2.16 N ATOM 0 H LYS A 50 -6.098 -9.108 0.443 1.00 0.15 H new ATOM 0 HA LYS A 50 -6.482 -6.834 0.242 1.00 0.14 H new ATOM 0 HB2 LYS A 50 -6.932 -7.217 3.233 1.00 0.18 H new ATOM 0 HB3 LYS A 50 -7.311 -5.730 2.387 1.00 0.18 H new ATOM 0 HG2 LYS A 50 -8.939 -6.836 0.963 1.00 0.29 H new ATOM 0 HG3 LYS A 50 -8.384 -8.428 1.441 1.00 0.29 H new ATOM 0 HD2 LYS A 50 -10.421 -8.009 2.689 1.00 0.81 H new ATOM 0 HD3 LYS A 50 -9.101 -7.882 3.835 1.00 0.81 H new ATOM 0 HE2 LYS A 50 -10.782 -5.997 4.030 1.00 1.46 H new ATOM 0 HE3 LYS A 50 -9.146 -5.438 3.741 1.00 1.46 H new ATOM 0 HZ1 LYS A 50 -11.279 -4.724 2.265 1.00 2.16 H new ATOM 0 HZ2 LYS A 50 -9.676 -4.669 1.707 1.00 2.16 H new ATOM 0 HZ3 LYS A 50 -10.662 -5.998 1.327 1.00 2.16 H new ATOM 762 N THR A 51 -3.741 -6.764 1.037 1.00 0.11 N ATOM 763 CA THR A 51 -2.436 -6.097 1.344 1.00 0.11 C ATOM 764 C THR A 51 -1.809 -5.537 0.070 1.00 0.09 C ATOM 765 O THR A 51 -1.677 -6.219 -0.926 1.00 0.09 O ATOM 766 CB THR A 51 -1.480 -7.130 1.948 1.00 0.13 C ATOM 767 OG1 THR A 51 -2.043 -7.655 3.142 1.00 0.28 O ATOM 768 CG2 THR A 51 -0.140 -6.464 2.265 1.00 0.23 C ATOM 0 H THR A 51 -3.678 -7.552 0.392 1.00 0.11 H new ATOM 0 HA THR A 51 -2.613 -5.280 2.044 1.00 0.11 H new ATOM 0 HB THR A 51 -1.322 -7.939 1.234 1.00 0.13 H new ATOM 0 HG1 THR A 51 -2.984 -7.881 2.988 1.00 0.28 H new ATOM 0 HG21 THR A 51 0.539 -7.200 2.695 1.00 0.23 H new ATOM 0 HG22 THR A 51 0.293 -6.062 1.349 1.00 0.23 H new ATOM 0 HG23 THR A 51 -0.296 -5.654 2.978 1.00 0.23 H new ATOM 776 N PHE A 52 -1.390 -4.299 0.111 1.00 0.07 N ATOM 777 CA PHE A 52 -0.729 -3.675 -1.071 1.00 0.07 C ATOM 778 C PHE A 52 0.779 -3.705 -0.822 1.00 0.07 C ATOM 779 O PHE A 52 1.222 -3.470 0.283 1.00 0.09 O ATOM 780 CB PHE A 52 -1.177 -2.214 -1.206 1.00 0.07 C ATOM 781 CG PHE A 52 -2.554 -2.134 -1.820 1.00 0.07 C ATOM 782 CD1 PHE A 52 -2.690 -2.047 -3.210 1.00 0.08 C ATOM 783 CD2 PHE A 52 -3.690 -2.124 -1.003 1.00 0.08 C ATOM 784 CE1 PHE A 52 -3.963 -1.948 -3.785 1.00 0.09 C ATOM 785 CE2 PHE A 52 -4.965 -2.029 -1.578 1.00 0.09 C ATOM 786 CZ PHE A 52 -5.101 -1.939 -2.969 1.00 0.09 C ATOM 0 H PHE A 52 -1.479 -3.688 0.923 1.00 0.07 H new ATOM 0 HA PHE A 52 -0.992 -4.214 -1.981 1.00 0.07 H new ATOM 0 HB2 PHE A 52 -1.182 -1.738 -0.226 1.00 0.07 H new ATOM 0 HB3 PHE A 52 -0.465 -1.666 -1.823 1.00 0.07 H new ATOM 0 HD1 PHE A 52 -1.813 -2.056 -3.840 1.00 0.08 H new ATOM 0 HD2 PHE A 52 -3.585 -2.189 0.070 1.00 0.08 H new ATOM 0 HE1 PHE A 52 -4.067 -1.879 -4.858 1.00 0.09 H new ATOM 0 HE2 PHE A 52 -5.842 -2.025 -0.948 1.00 0.09 H new ATOM 0 HZ PHE A 52 -6.083 -1.863 -3.412 1.00 0.09 H new ATOM 796 N THR A 53 1.579 -3.989 -1.819 1.00 0.07 N ATOM 797 CA THR A 53 3.062 -4.025 -1.612 1.00 0.08 C ATOM 798 C THR A 53 3.738 -3.223 -2.723 1.00 0.09 C ATOM 799 O THR A 53 3.441 -3.391 -3.889 1.00 0.13 O ATOM 800 CB THR A 53 3.544 -5.479 -1.660 1.00 0.10 C ATOM 801 OG1 THR A 53 3.035 -6.181 -0.534 1.00 0.14 O ATOM 802 CG2 THR A 53 5.074 -5.520 -1.639 1.00 0.12 C ATOM 0 H THR A 53 1.270 -4.198 -2.769 1.00 0.07 H new ATOM 0 HA THR A 53 3.314 -3.593 -0.643 1.00 0.08 H new ATOM 0 HB THR A 53 3.186 -5.948 -2.577 1.00 0.10 H new ATOM 0 HG1 THR A 53 3.341 -7.112 -0.563 1.00 0.14 H new ATOM 0 HG21 THR A 53 5.411 -6.556 -1.673 1.00 0.12 H new ATOM 0 HG22 THR A 53 5.464 -4.983 -2.503 1.00 0.12 H new ATOM 0 HG23 THR A 53 5.438 -5.050 -0.725 1.00 0.12 H new ATOM 810 N VAL A 54 4.656 -2.363 -2.363 1.00 0.09 N ATOM 811 CA VAL A 54 5.387 -1.544 -3.383 1.00 0.10 C ATOM 812 C VAL A 54 6.883 -1.860 -3.262 1.00 0.11 C ATOM 813 O VAL A 54 7.439 -1.817 -2.183 1.00 0.11 O ATOM 814 CB VAL A 54 5.116 -0.046 -3.128 1.00 0.10 C ATOM 815 CG1 VAL A 54 6.015 0.489 -2.009 1.00 0.12 C ATOM 816 CG2 VAL A 54 5.372 0.756 -4.406 1.00 0.12 C ATOM 0 H VAL A 54 4.935 -2.190 -1.397 1.00 0.09 H new ATOM 0 HA VAL A 54 5.047 -1.782 -4.391 1.00 0.10 H new ATOM 0 HB VAL A 54 4.074 0.063 -2.826 1.00 0.10 H new ATOM 0 HG11 VAL A 54 5.805 1.546 -1.848 1.00 0.12 H new ATOM 0 HG12 VAL A 54 5.820 -0.064 -1.090 1.00 0.12 H new ATOM 0 HG13 VAL A 54 7.060 0.365 -2.292 1.00 0.12 H new ATOM 0 HG21 VAL A 54 5.179 1.812 -4.218 1.00 0.12 H new ATOM 0 HG22 VAL A 54 6.409 0.627 -4.715 1.00 0.12 H new ATOM 0 HG23 VAL A 54 4.711 0.401 -5.197 1.00 0.12 H new ATOM 826 N THR A 55 7.532 -2.198 -4.352 1.00 0.12 N ATOM 827 CA THR A 55 8.993 -2.544 -4.290 1.00 0.14 C ATOM 828 C THR A 55 9.808 -1.618 -5.196 1.00 0.14 C ATOM 829 O THR A 55 9.522 -1.463 -6.367 1.00 0.18 O ATOM 830 CB THR A 55 9.175 -3.990 -4.760 1.00 0.18 C ATOM 831 OG1 THR A 55 8.399 -4.852 -3.939 1.00 0.29 O ATOM 832 CG2 THR A 55 10.650 -4.381 -4.658 1.00 0.21 C ATOM 0 H THR A 55 7.116 -2.250 -5.282 1.00 0.12 H new ATOM 0 HA THR A 55 9.343 -2.425 -3.265 1.00 0.14 H new ATOM 0 HB THR A 55 8.849 -4.079 -5.796 1.00 0.18 H new ATOM 0 HG1 THR A 55 8.512 -5.778 -4.238 1.00 0.29 H new ATOM 0 HG21 THR A 55 10.778 -5.410 -4.993 1.00 0.21 H new ATOM 0 HG22 THR A 55 11.246 -3.719 -5.286 1.00 0.21 H new ATOM 0 HG23 THR A 55 10.979 -4.293 -3.623 1.00 0.21 H new ATOM 840 N GLU A 56 10.830 -1.005 -4.658 1.00 0.13 N ATOM 841 CA GLU A 56 11.683 -0.092 -5.474 1.00 0.15 C ATOM 842 C GLU A 56 12.756 -0.908 -6.197 1.00 0.18 C ATOM 843 O GLU A 56 12.866 -0.766 -7.404 1.00 1.12 O ATOM 844 CB GLU A 56 12.356 0.929 -4.554 1.00 0.18 C ATOM 845 CG GLU A 56 11.329 1.966 -4.097 1.00 0.22 C ATOM 846 CD GLU A 56 10.948 2.859 -5.279 1.00 1.20 C ATOM 847 OE1 GLU A 56 11.759 2.991 -6.181 1.00 1.95 O ATOM 848 OE2 GLU A 56 9.853 3.397 -5.262 1.00 1.84 O ATOM 849 OXT GLU A 56 13.448 -1.661 -5.532 1.00 1.10 O ATOM 0 H GLU A 56 11.112 -1.099 -3.682 1.00 0.13 H new ATOM 0 HA GLU A 56 11.065 0.427 -6.207 1.00 0.15 H new ATOM 0 HB2 GLU A 56 12.788 0.425 -3.689 1.00 0.18 H new ATOM 0 HB3 GLU A 56 13.175 1.421 -5.078 1.00 0.18 H new ATOM 0 HG2 GLU A 56 10.443 1.468 -3.703 1.00 0.22 H new ATOM 0 HG3 GLU A 56 11.741 2.570 -3.289 1.00 0.22 H new TER 856 GLU A 56