USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 365 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 -87:sc= 1.2 USER MOD Set 1.2: A 51 ASN : amide:sc= -0.166 K(o=1,f=-0.51!) USER MOD Set 2.1: A 30 THR OG1 : rot 180:sc= 0.0177 USER MOD Set 2.2: A 32 SER OG : rot 180:sc= 0.0659 USER MOD Single : A 6 GLN : amide:sc= 0.785 K(o=0.79,f=-0.33) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 43:sc= 0.0101 USER MOD Single : A 15 SER OG : rot 173:sc= -2.13! USER MOD Single : A 16 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 17 ASN : amide:sc= 0.285 X(o=0.28,f=0) USER MOD Single : A 26 THR OG1 : rot -100:sc= 0.315 USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= -0.0109 (180deg=-0.115) USER MOD Single : A 31 ASN : amide:sc= -1.31! K(o=-1.3!,f=-0.15) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.893 X(o=-0.89,f=-0.39) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -14:sc= 1.23 USER MOD Single : A 58 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 5 -7.650 4.868 -1.470 1.00 1.05 N ATOM 2 CA VAL A 5 -7.997 5.849 -0.418 1.00 1.18 C ATOM 3 C VAL A 5 -9.364 6.476 -0.702 1.00 1.64 C ATOM 4 O VAL A 5 -9.462 7.644 -1.090 1.00 2.42 O ATOM 5 CB VAL A 5 -6.928 6.960 -0.299 1.00 1.97 C ATOM 6 CG1 VAL A 5 -7.164 7.811 0.945 1.00 2.80 C ATOM 7 CG2 VAL A 5 -5.529 6.356 -0.281 1.00 2.59 C ATOM 0 HA VAL A 5 -8.035 5.311 0.529 1.00 1.18 H new ATOM 0 HB VAL A 5 -7.012 7.608 -1.172 1.00 1.97 H new ATOM 0 HG11 VAL A 5 -6.399 8.585 1.007 1.00 2.80 H new ATOM 0 HG12 VAL A 5 -8.148 8.276 0.886 1.00 2.80 H new ATOM 0 HG13 VAL A 5 -7.114 7.180 1.832 1.00 2.80 H new ATOM 0 HG21 VAL A 5 -4.790 7.153 -0.197 1.00 2.59 H new ATOM 0 HG22 VAL A 5 -5.435 5.682 0.570 1.00 2.59 H new ATOM 0 HG23 VAL A 5 -5.361 5.801 -1.204 1.00 2.59 H new ATOM 17 N GLN A 6 -10.419 5.685 -0.540 1.00 1.99 N ATOM 18 CA GLN A 6 -11.780 6.191 -0.700 1.00 2.85 C ATOM 19 C GLN A 6 -12.373 6.531 0.663 1.00 2.54 C ATOM 20 O GLN A 6 -11.695 6.401 1.685 1.00 3.16 O ATOM 21 CB GLN A 6 -12.673 5.160 -1.402 1.00 3.91 C ATOM 22 CG GLN A 6 -12.047 4.538 -2.638 1.00 4.91 C ATOM 23 CD GLN A 6 -11.588 5.556 -3.662 1.00 6.00 C ATOM 24 OE1 GLN A 6 -12.178 6.628 -3.815 1.00 6.69 O ATOM 25 NE2 GLN A 6 -10.508 5.232 -4.348 1.00 6.45 N ATOM 0 H GLN A 6 -10.360 4.696 -0.299 1.00 1.99 H new ATOM 0 HA GLN A 6 -11.736 7.089 -1.316 1.00 2.85 H new ATOM 0 HB2 GLN A 6 -12.920 4.368 -0.695 1.00 3.91 H new ATOM 0 HB3 GLN A 6 -13.610 5.639 -1.684 1.00 3.91 H new ATOM 0 HG2 GLN A 6 -11.195 3.929 -2.336 1.00 4.91 H new ATOM 0 HG3 GLN A 6 -12.770 3.867 -3.103 1.00 4.91 H new ATOM 0 HE21 GLN A 6 -10.053 4.333 -4.188 1.00 6.45 H new ATOM 0 HE22 GLN A 6 -10.129 5.880 -5.038 1.00 6.45 H new ATOM 34 N LEU A 7 -13.637 6.959 0.664 1.00 1.99 N ATOM 35 CA LEU A 7 -14.370 7.280 1.892 1.00 1.82 C ATOM 36 C LEU A 7 -13.718 8.436 2.653 1.00 2.14 C ATOM 37 O LEU A 7 -12.737 9.030 2.196 1.00 2.82 O ATOM 38 CB LEU A 7 -14.501 6.045 2.800 1.00 1.60 C ATOM 39 CG LEU A 7 -15.512 4.985 2.334 1.00 1.56 C ATOM 40 CD1 LEU A 7 -14.983 4.194 1.150 1.00 1.63 C ATOM 41 CD2 LEU A 7 -15.868 4.051 3.477 1.00 2.29 C ATOM 0 H LEU A 7 -14.183 7.093 -0.187 1.00 1.99 H new ATOM 0 HA LEU A 7 -15.370 7.596 1.595 1.00 1.82 H new ATOM 0 HB2 LEU A 7 -13.522 5.574 2.887 1.00 1.60 H new ATOM 0 HB3 LEU A 7 -14.785 6.378 3.798 1.00 1.60 H new ATOM 0 HG LEU A 7 -16.413 5.506 2.011 1.00 1.56 H new ATOM 0 HD11 LEU A 7 -15.723 3.454 0.847 1.00 1.63 H new ATOM 0 HD12 LEU A 7 -14.786 4.871 0.319 1.00 1.63 H new ATOM 0 HD13 LEU A 7 -14.060 3.689 1.433 1.00 1.63 H new ATOM 0 HD21 LEU A 7 -16.585 3.307 3.129 1.00 2.29 H new ATOM 0 HD22 LEU A 7 -14.967 3.549 3.831 1.00 2.29 H new ATOM 0 HD23 LEU A 7 -16.308 4.625 4.292 1.00 2.29 H new ATOM 53 N SER A 8 -14.282 8.769 3.805 1.00 2.20 N ATOM 54 CA SER A 8 -13.818 9.911 4.573 1.00 2.72 C ATOM 55 C SER A 8 -13.374 9.500 5.975 1.00 2.76 C ATOM 56 O SER A 8 -12.903 10.332 6.753 1.00 3.10 O ATOM 57 CB SER A 8 -14.921 10.966 4.650 1.00 3.21 C ATOM 58 OG SER A 8 -15.315 11.386 3.353 1.00 3.77 O ATOM 0 H SER A 8 -15.061 8.264 4.227 1.00 2.20 H new ATOM 0 HA SER A 8 -12.951 10.333 4.065 1.00 2.72 H new ATOM 0 HB2 SER A 8 -15.781 10.559 5.181 1.00 3.21 H new ATOM 0 HB3 SER A 8 -14.569 11.824 5.223 1.00 3.21 H new ATOM 0 HG SER A 8 -16.023 12.060 3.428 1.00 3.77 H new ATOM 64 N GLU A 9 -13.545 8.227 6.306 1.00 2.62 N ATOM 65 CA GLU A 9 -13.042 7.699 7.565 1.00 2.82 C ATOM 66 C GLU A 9 -11.961 6.660 7.298 1.00 2.50 C ATOM 67 O GLU A 9 -10.784 6.892 7.566 1.00 2.64 O ATOM 68 CB GLU A 9 -14.162 7.082 8.407 1.00 3.14 C ATOM 69 CG GLU A 9 -15.224 8.074 8.851 1.00 3.67 C ATOM 70 CD GLU A 9 -16.151 7.494 9.900 1.00 4.14 C ATOM 71 OE1 GLU A 9 -17.178 6.887 9.529 1.00 4.59 O ATOM 72 OE2 GLU A 9 -15.854 7.644 11.105 1.00 4.39 O ATOM 0 H GLU A 9 -14.027 7.544 5.722 1.00 2.62 H new ATOM 0 HA GLU A 9 -12.619 8.530 8.130 1.00 2.82 H new ATOM 0 HB2 GLU A 9 -14.639 6.289 7.832 1.00 3.14 H new ATOM 0 HB3 GLU A 9 -13.724 6.616 9.290 1.00 3.14 H new ATOM 0 HG2 GLU A 9 -14.741 8.966 9.250 1.00 3.67 H new ATOM 0 HG3 GLU A 9 -15.809 8.388 7.986 1.00 3.67 H new ATOM 79 N THR A 10 -12.362 5.520 6.757 1.00 2.14 N ATOM 80 CA THR A 10 -11.418 4.469 6.425 1.00 1.81 C ATOM 81 C THR A 10 -11.574 4.048 4.967 1.00 1.38 C ATOM 82 O THR A 10 -12.678 3.748 4.511 1.00 1.31 O ATOM 83 CB THR A 10 -11.574 3.255 7.362 1.00 1.90 C ATOM 84 OG1 THR A 10 -12.955 2.885 7.478 1.00 2.04 O ATOM 85 CG2 THR A 10 -11.008 3.568 8.739 1.00 2.42 C ATOM 0 H THR A 10 -13.334 5.301 6.539 1.00 2.14 H new ATOM 0 HA THR A 10 -10.413 4.868 6.565 1.00 1.81 H new ATOM 0 HB THR A 10 -11.019 2.421 6.933 1.00 1.90 H new ATOM 0 HG1 THR A 10 -13.378 2.917 6.594 1.00 2.04 H new ATOM 0 HG21 THR A 10 -11.127 2.700 9.387 1.00 2.42 H new ATOM 0 HG22 THR A 10 -9.950 3.813 8.650 1.00 2.42 H new ATOM 0 HG23 THR A 10 -11.542 4.416 9.168 1.00 2.42 H new ATOM 93 N PRO A 11 -10.459 4.023 4.221 1.00 1.30 N ATOM 94 CA PRO A 11 -10.468 3.794 2.771 1.00 1.17 C ATOM 95 C PRO A 11 -10.702 2.333 2.368 1.00 0.93 C ATOM 96 O PRO A 11 -9.912 1.761 1.625 1.00 1.52 O ATOM 97 CB PRO A 11 -9.074 4.256 2.343 1.00 1.41 C ATOM 98 CG PRO A 11 -8.211 4.072 3.541 1.00 1.69 C ATOM 99 CD PRO A 11 -9.097 4.232 4.745 1.00 1.58 C ATOM 0 HA PRO A 11 -11.290 4.326 2.292 1.00 1.17 H new ATOM 0 HB2 PRO A 11 -8.707 3.669 1.501 1.00 1.41 H new ATOM 0 HB3 PRO A 11 -9.086 5.298 2.024 1.00 1.41 H new ATOM 0 HG2 PRO A 11 -7.744 3.087 3.533 1.00 1.69 H new ATOM 0 HG3 PRO A 11 -7.406 4.807 3.554 1.00 1.69 H new ATOM 0 HD2 PRO A 11 -8.852 3.505 5.519 1.00 1.58 H new ATOM 0 HD3 PRO A 11 -8.989 5.221 5.191 1.00 1.58 H new ATOM 107 N ALA A 12 -11.783 1.750 2.883 1.00 0.86 N ATOM 108 CA ALA A 12 -12.257 0.405 2.509 1.00 0.68 C ATOM 109 C ALA A 12 -11.146 -0.649 2.399 1.00 0.67 C ATOM 110 O ALA A 12 -10.788 -1.287 3.388 1.00 1.42 O ATOM 111 CB ALA A 12 -13.060 0.468 1.217 1.00 0.91 C ATOM 0 H ALA A 12 -12.369 2.201 3.585 1.00 0.86 H new ATOM 0 HA ALA A 12 -12.894 0.076 3.330 1.00 0.68 H new ATOM 0 HB1 ALA A 12 -13.404 -0.532 0.953 1.00 0.91 H new ATOM 0 HB2 ALA A 12 -13.921 1.123 1.355 1.00 0.91 H new ATOM 0 HB3 ALA A 12 -12.432 0.859 0.417 1.00 0.91 H new ATOM 117 N ALA A 13 -10.607 -0.842 1.196 1.00 0.64 N ATOM 118 CA ALA A 13 -9.585 -1.860 0.975 1.00 0.53 C ATOM 119 C ALA A 13 -8.256 -1.423 1.568 1.00 0.47 C ATOM 120 O ALA A 13 -7.504 -2.232 2.104 1.00 0.58 O ATOM 121 CB ALA A 13 -9.437 -2.162 -0.507 1.00 0.59 C ATOM 0 H ALA A 13 -10.860 -0.309 0.364 1.00 0.64 H new ATOM 0 HA ALA A 13 -9.901 -2.774 1.479 1.00 0.53 H new ATOM 0 HB1 ALA A 13 -8.670 -2.923 -0.648 1.00 0.59 H new ATOM 0 HB2 ALA A 13 -10.386 -2.526 -0.901 1.00 0.59 H new ATOM 0 HB3 ALA A 13 -9.149 -1.254 -1.036 1.00 0.59 H new ATOM 127 N CYS A 14 -7.994 -0.126 1.498 1.00 0.43 N ATOM 128 CA CYS A 14 -6.776 0.444 2.050 1.00 0.48 C ATOM 129 C CYS A 14 -6.959 0.734 3.533 1.00 0.53 C ATOM 130 O CYS A 14 -6.067 1.267 4.190 1.00 0.62 O ATOM 131 CB CYS A 14 -6.419 1.733 1.311 1.00 0.59 C ATOM 132 SG CYS A 14 -6.187 1.516 -0.479 1.00 1.47 S ATOM 0 H CYS A 14 -8.615 0.555 1.061 1.00 0.43 H new ATOM 0 HA CYS A 14 -5.965 -0.274 1.926 1.00 0.48 H new ATOM 0 HB2 CYS A 14 -7.207 2.467 1.479 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -5.505 2.144 1.739 1.00 0.59 H new ATOM 137 N SER A 15 -8.123 0.365 4.051 1.00 0.60 N ATOM 138 CA SER A 15 -8.479 0.631 5.435 1.00 0.70 C ATOM 139 C SER A 15 -7.654 -0.231 6.395 1.00 0.71 C ATOM 140 O SER A 15 -7.588 0.045 7.592 1.00 0.87 O ATOM 141 CB SER A 15 -9.980 0.397 5.622 1.00 0.83 C ATOM 142 OG SER A 15 -10.365 0.486 6.983 1.00 1.36 O ATOM 0 H SER A 15 -8.845 -0.126 3.523 1.00 0.60 H new ATOM 0 HA SER A 15 -8.251 1.671 5.670 1.00 0.70 H new ATOM 0 HB2 SER A 15 -10.537 1.131 5.039 1.00 0.83 H new ATOM 0 HB3 SER A 15 -10.245 -0.586 5.234 1.00 0.83 H new ATOM 0 HG SER A 15 -11.342 0.444 7.050 1.00 1.36 H new ATOM 148 N SER A 16 -7.013 -1.265 5.864 1.00 0.67 N ATOM 149 CA SER A 16 -6.153 -2.122 6.667 1.00 0.83 C ATOM 150 C SER A 16 -4.717 -1.593 6.682 1.00 0.76 C ATOM 151 O SER A 16 -3.838 -2.163 7.334 1.00 0.87 O ATOM 152 CB SER A 16 -6.191 -3.550 6.121 1.00 1.00 C ATOM 153 OG SER A 16 -6.007 -3.562 4.713 1.00 1.64 O ATOM 0 H SER A 16 -7.073 -1.529 4.881 1.00 0.67 H new ATOM 0 HA SER A 16 -6.521 -2.123 7.693 1.00 0.83 H new ATOM 0 HB2 SER A 16 -5.413 -4.146 6.598 1.00 1.00 H new ATOM 0 HB3 SER A 16 -7.146 -4.013 6.370 1.00 1.00 H new ATOM 0 HG SER A 16 -6.034 -4.486 4.387 1.00 1.64 H new ATOM 159 N ASN A 17 -4.517 -0.478 5.973 1.00 0.63 N ATOM 160 CA ASN A 17 -3.195 0.129 5.782 1.00 0.65 C ATOM 161 C ASN A 17 -2.229 -0.840 5.108 1.00 0.59 C ATOM 162 O ASN A 17 -1.213 -1.215 5.684 1.00 0.77 O ATOM 163 CB ASN A 17 -2.614 0.624 7.112 1.00 0.88 C ATOM 164 CG ASN A 17 -3.295 1.883 7.613 1.00 0.99 C ATOM 165 OD1 ASN A 17 -4.296 1.820 8.329 1.00 1.37 O ATOM 166 ND2 ASN A 17 -2.758 3.037 7.247 1.00 1.69 N ATOM 0 H ASN A 17 -5.271 0.032 5.513 1.00 0.63 H new ATOM 0 HA ASN A 17 -3.327 0.988 5.125 1.00 0.65 H new ATOM 0 HB2 ASN A 17 -2.712 -0.161 7.862 1.00 0.88 H new ATOM 0 HB3 ASN A 17 -1.548 0.816 6.990 1.00 0.88 H new ATOM 0 HD21 ASN A 17 -3.174 3.915 7.559 1.00 1.69 H new ATOM 0 HD22 ASN A 17 -1.929 3.048 6.653 1.00 1.69 H new ATOM 173 N PRO A 18 -2.524 -1.232 3.855 1.00 0.42 N ATOM 174 CA PRO A 18 -1.712 -2.203 3.117 1.00 0.44 C ATOM 175 C PRO A 18 -0.318 -1.669 2.828 1.00 0.42 C ATOM 176 O PRO A 18 0.683 -2.321 3.105 1.00 0.54 O ATOM 177 CB PRO A 18 -2.478 -2.407 1.805 1.00 0.43 C ATOM 178 CG PRO A 18 -3.835 -1.843 2.046 1.00 0.52 C ATOM 179 CD PRO A 18 -3.654 -0.750 3.053 1.00 0.36 C ATOM 0 HA PRO A 18 -1.569 -3.123 3.684 1.00 0.44 H new ATOM 0 HB2 PRO A 18 -1.983 -1.898 0.978 1.00 0.43 H new ATOM 0 HB3 PRO A 18 -2.533 -3.464 1.543 1.00 0.43 H new ATOM 0 HG2 PRO A 18 -4.266 -1.456 1.123 1.00 0.52 H new ATOM 0 HG3 PRO A 18 -4.515 -2.609 2.419 1.00 0.52 H new ATOM 0 HD2 PRO A 18 -3.434 0.206 2.578 1.00 0.36 H new ATOM 0 HD3 PRO A 18 -4.548 -0.606 3.659 1.00 0.36 H new ATOM 187 N CYS A 19 -0.263 -0.467 2.280 1.00 0.33 N ATOM 188 CA CYS A 19 1.000 0.155 1.938 1.00 0.35 C ATOM 189 C CYS A 19 1.554 0.922 3.138 1.00 0.41 C ATOM 190 O CYS A 19 2.544 1.641 3.028 1.00 0.55 O ATOM 191 CB CYS A 19 0.808 1.090 0.747 1.00 0.31 C ATOM 192 SG CYS A 19 -0.586 0.631 -0.339 1.00 0.29 S ATOM 0 H CYS A 19 -1.084 0.098 2.062 1.00 0.33 H new ATOM 0 HA CYS A 19 1.717 -0.619 1.666 1.00 0.35 H new ATOM 0 HB2 CYS A 19 0.650 2.104 1.115 1.00 0.31 H new ATOM 0 HB3 CYS A 19 1.725 1.104 0.158 1.00 0.31 H new ATOM 197 N GLY A 20 0.902 0.752 4.282 1.00 0.52 N ATOM 198 CA GLY A 20 1.332 1.402 5.502 1.00 0.62 C ATOM 199 C GLY A 20 0.960 2.872 5.547 1.00 0.64 C ATOM 200 O GLY A 20 -0.218 3.223 5.434 1.00 0.69 O ATOM 0 H GLY A 20 0.073 0.167 4.385 1.00 0.52 H new ATOM 0 HA2 GLY A 20 0.886 0.893 6.356 1.00 0.62 H new ATOM 0 HA3 GLY A 20 2.413 1.302 5.600 1.00 0.62 H new ATOM 204 N PRO A 21 1.957 3.751 5.718 1.00 0.67 N ATOM 205 CA PRO A 21 1.758 5.196 5.786 1.00 0.72 C ATOM 206 C PRO A 21 1.677 5.842 4.404 1.00 0.68 C ATOM 207 O PRO A 21 2.104 5.269 3.399 1.00 0.59 O ATOM 208 CB PRO A 21 3.006 5.702 6.527 1.00 0.80 C ATOM 209 CG PRO A 21 3.928 4.530 6.680 1.00 0.83 C ATOM 210 CD PRO A 21 3.367 3.398 5.861 1.00 0.70 C ATOM 0 HA PRO A 21 0.818 5.445 6.279 1.00 0.72 H new ATOM 0 HB2 PRO A 21 3.489 6.503 5.967 1.00 0.80 H new ATOM 0 HB3 PRO A 21 2.737 6.111 7.501 1.00 0.80 H new ATOM 0 HG2 PRO A 21 4.932 4.786 6.342 1.00 0.83 H new ATOM 0 HG3 PRO A 21 4.009 4.241 7.728 1.00 0.83 H new ATOM 0 HD2 PRO A 21 3.862 3.319 4.893 1.00 0.70 H new ATOM 0 HD3 PRO A 21 3.492 2.438 6.363 1.00 0.70 H new ATOM 218 N GLU A 22 1.144 7.058 4.375 1.00 0.81 N ATOM 219 CA GLU A 22 0.932 7.796 3.131 1.00 0.88 C ATOM 220 C GLU A 22 2.252 8.197 2.476 1.00 0.73 C ATOM 221 O GLU A 22 2.288 8.542 1.295 1.00 0.79 O ATOM 222 CB GLU A 22 0.110 9.054 3.400 1.00 1.14 C ATOM 223 CG GLU A 22 -1.290 8.787 3.922 1.00 1.99 C ATOM 224 CD GLU A 22 -2.005 10.067 4.295 1.00 2.51 C ATOM 225 OE1 GLU A 22 -2.296 10.877 3.391 1.00 2.49 O ATOM 226 OE2 GLU A 22 -2.257 10.286 5.497 1.00 3.42 O ATOM 0 H GLU A 22 0.846 7.561 5.211 1.00 0.81 H new ATOM 0 HA GLU A 22 0.396 7.134 2.450 1.00 0.88 H new ATOM 0 HB2 GLU A 22 0.642 9.674 4.122 1.00 1.14 H new ATOM 0 HB3 GLU A 22 0.037 9.630 2.478 1.00 1.14 H new ATOM 0 HG2 GLU A 22 -1.866 8.257 3.163 1.00 1.99 H new ATOM 0 HG3 GLU A 22 -1.235 8.135 4.793 1.00 1.99 H new ATOM 233 N ALA A 23 3.325 8.188 3.254 1.00 0.65 N ATOM 234 CA ALA A 23 4.645 8.529 2.741 1.00 0.57 C ATOM 235 C ALA A 23 5.292 7.335 2.057 1.00 0.46 C ATOM 236 O ALA A 23 6.251 7.485 1.301 1.00 0.46 O ATOM 237 CB ALA A 23 5.540 9.031 3.863 1.00 0.57 C ATOM 0 H ALA A 23 3.307 7.948 4.245 1.00 0.65 H new ATOM 0 HA ALA A 23 4.521 9.322 2.004 1.00 0.57 H new ATOM 0 HB1 ALA A 23 6.522 9.281 3.461 1.00 0.57 H new ATOM 0 HB2 ALA A 23 5.096 9.919 4.313 1.00 0.57 H new ATOM 0 HB3 ALA A 23 5.645 8.254 4.620 1.00 0.57 H new ATOM 243 N ALA A 24 4.762 6.150 2.321 1.00 0.41 N ATOM 244 CA ALA A 24 5.331 4.929 1.776 1.00 0.34 C ATOM 245 C ALA A 24 4.905 4.731 0.330 1.00 0.29 C ATOM 246 O ALA A 24 5.741 4.705 -0.576 1.00 0.29 O ATOM 247 CB ALA A 24 4.930 3.730 2.621 1.00 0.41 C ATOM 0 H ALA A 24 3.940 6.009 2.908 1.00 0.41 H new ATOM 0 HA ALA A 24 6.417 5.020 1.800 1.00 0.34 H new ATOM 0 HB1 ALA A 24 5.365 2.825 2.198 1.00 0.41 H new ATOM 0 HB2 ALA A 24 5.293 3.865 3.640 1.00 0.41 H new ATOM 0 HB3 ALA A 24 3.844 3.640 2.632 1.00 0.41 H new ATOM 253 N GLY A 25 3.606 4.618 0.106 1.00 0.34 N ATOM 254 CA GLY A 25 3.122 4.376 -1.234 1.00 0.39 C ATOM 255 C GLY A 25 1.661 4.716 -1.410 1.00 0.46 C ATOM 256 O GLY A 25 0.926 4.874 -0.436 1.00 0.61 O ATOM 0 H GLY A 25 2.883 4.689 0.822 1.00 0.34 H new ATOM 0 HA2 GLY A 25 3.712 4.963 -1.938 1.00 0.39 H new ATOM 0 HA3 GLY A 25 3.277 3.327 -1.485 1.00 0.39 H new ATOM 260 N THR A 26 1.243 4.821 -2.664 1.00 0.43 N ATOM 261 CA THR A 26 -0.133 5.138 -2.999 1.00 0.52 C ATOM 262 C THR A 26 -0.984 3.870 -2.966 1.00 0.36 C ATOM 263 O THR A 26 -0.573 2.834 -3.486 1.00 0.28 O ATOM 264 CB THR A 26 -0.220 5.755 -4.406 1.00 0.69 C ATOM 265 OG1 THR A 26 0.974 6.501 -4.693 1.00 0.87 O ATOM 266 CG2 THR A 26 -1.428 6.673 -4.523 1.00 0.82 C ATOM 0 H THR A 26 1.849 4.689 -3.474 1.00 0.43 H new ATOM 0 HA THR A 26 -0.503 5.855 -2.266 1.00 0.52 H new ATOM 0 HB THR A 26 -0.326 4.942 -5.124 1.00 0.69 H new ATOM 0 HG1 THR A 26 0.805 7.456 -4.553 1.00 0.87 H new ATOM 0 HG21 THR A 26 -1.467 7.097 -5.527 1.00 0.82 H new ATOM 0 HG22 THR A 26 -2.338 6.103 -4.334 1.00 0.82 H new ATOM 0 HG23 THR A 26 -1.346 7.478 -3.792 1.00 0.82 H new ATOM 274 N CYS A 27 -2.155 3.946 -2.354 1.00 0.39 N ATOM 275 CA CYS A 27 -3.039 2.793 -2.279 1.00 0.33 C ATOM 276 C CYS A 27 -4.353 3.067 -3.002 1.00 0.29 C ATOM 277 O CYS A 27 -5.087 3.996 -2.651 1.00 0.32 O ATOM 278 CB CYS A 27 -3.314 2.421 -0.822 1.00 0.45 C ATOM 279 SG CYS A 27 -4.268 0.881 -0.625 1.00 1.42 S ATOM 0 H CYS A 27 -2.514 4.788 -1.904 1.00 0.39 H new ATOM 0 HA CYS A 27 -2.541 1.957 -2.769 1.00 0.33 H new ATOM 0 HB2 CYS A 27 -2.364 2.319 -0.297 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -3.856 3.237 -0.344 1.00 0.45 H new ATOM 284 N LYS A 28 -4.634 2.258 -4.014 1.00 0.35 N ATOM 285 CA LYS A 28 -5.855 2.388 -4.793 1.00 0.43 C ATOM 286 C LYS A 28 -6.694 1.124 -4.672 1.00 0.39 C ATOM 287 O LYS A 28 -6.203 0.020 -4.904 1.00 0.39 O ATOM 288 CB LYS A 28 -5.520 2.652 -6.267 1.00 0.58 C ATOM 289 CG LYS A 28 -6.730 2.635 -7.192 1.00 0.83 C ATOM 290 CD LYS A 28 -7.697 3.767 -6.888 1.00 1.17 C ATOM 291 CE LYS A 28 -8.967 3.662 -7.720 1.00 1.52 C ATOM 292 NZ LYS A 28 -8.685 3.648 -9.181 1.00 1.92 N ATOM 0 H LYS A 28 -4.025 1.497 -4.316 1.00 0.35 H new ATOM 0 HA LYS A 28 -6.426 3.231 -4.404 1.00 0.43 H new ATOM 0 HB2 LYS A 28 -5.027 3.621 -6.349 1.00 0.58 H new ATOM 0 HB3 LYS A 28 -4.806 1.902 -6.606 1.00 0.58 H new ATOM 0 HG2 LYS A 28 -6.396 2.712 -8.227 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -7.247 1.681 -7.094 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -7.954 3.752 -5.829 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -7.211 4.723 -7.084 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -9.504 2.753 -7.447 1.00 1.52 H new ATOM 0 HE3 LYS A 28 -9.622 4.501 -7.487 1.00 1.52 H new ATOM 0 HZ1 LYS A 28 -9.579 3.712 -9.708 1.00 1.92 H new ATOM 0 HZ2 LYS A 28 -8.080 4.458 -9.426 1.00 1.92 H new ATOM 0 HZ3 LYS A 28 -8.198 2.764 -9.432 1.00 1.92 H new ATOM 306 N GLU A 29 -7.947 1.292 -4.285 1.00 0.40 N ATOM 307 CA GLU A 29 -8.887 0.188 -4.221 1.00 0.41 C ATOM 308 C GLU A 29 -9.249 -0.266 -5.630 1.00 0.42 C ATOM 309 O GLU A 29 -9.708 0.533 -6.452 1.00 0.49 O ATOM 310 CB GLU A 29 -10.162 0.589 -3.466 1.00 0.50 C ATOM 311 CG GLU A 29 -9.929 1.052 -2.031 1.00 0.60 C ATOM 312 CD GLU A 29 -9.468 2.494 -1.929 1.00 0.85 C ATOM 313 OE1 GLU A 29 -9.210 3.132 -2.973 1.00 1.12 O ATOM 314 OE2 GLU A 29 -9.357 3.008 -0.798 1.00 1.66 O ATOM 0 H GLU A 29 -8.339 2.192 -4.008 1.00 0.40 H new ATOM 0 HA GLU A 29 -8.411 -0.631 -3.682 1.00 0.41 H new ATOM 0 HB2 GLU A 29 -10.658 1.388 -4.016 1.00 0.50 H new ATOM 0 HB3 GLU A 29 -10.844 -0.261 -3.454 1.00 0.50 H new ATOM 0 HG2 GLU A 29 -10.853 0.933 -1.464 1.00 0.60 H new ATOM 0 HG3 GLU A 29 -9.184 0.407 -1.566 1.00 0.60 H new ATOM 321 N THR A 30 -9.035 -1.538 -5.906 1.00 0.39 N ATOM 322 CA THR A 30 -9.300 -2.086 -7.225 1.00 0.45 C ATOM 323 C THR A 30 -10.422 -3.121 -7.166 1.00 0.46 C ATOM 324 O THR A 30 -11.034 -3.319 -6.115 1.00 0.46 O ATOM 325 CB THR A 30 -8.034 -2.734 -7.817 1.00 0.53 C ATOM 326 OG1 THR A 30 -7.571 -3.781 -6.949 1.00 0.52 O ATOM 327 CG2 THR A 30 -6.929 -1.701 -8.010 1.00 0.62 C ATOM 0 H THR A 30 -8.677 -2.215 -5.232 1.00 0.39 H new ATOM 0 HA THR A 30 -9.608 -1.262 -7.868 1.00 0.45 H new ATOM 0 HB THR A 30 -8.288 -3.151 -8.791 1.00 0.53 H new ATOM 0 HG1 THR A 30 -6.767 -4.191 -7.331 1.00 0.52 H new ATOM 0 HG21 THR A 30 -6.047 -2.186 -8.429 1.00 0.62 H new ATOM 0 HG22 THR A 30 -7.273 -0.923 -8.691 1.00 0.62 H new ATOM 0 HG23 THR A 30 -6.675 -1.255 -7.048 1.00 0.62 H new ATOM 335 N ASN A 31 -10.694 -3.781 -8.285 1.00 0.54 N ATOM 336 CA ASN A 31 -11.675 -4.864 -8.309 1.00 0.64 C ATOM 337 C ASN A 31 -11.063 -6.130 -7.723 1.00 0.60 C ATOM 338 O ASN A 31 -11.763 -6.989 -7.183 1.00 0.89 O ATOM 339 CB ASN A 31 -12.172 -5.115 -9.737 1.00 0.86 C ATOM 340 CG ASN A 31 -13.190 -4.082 -10.193 1.00 1.71 C ATOM 341 OD1 ASN A 31 -13.195 -3.661 -11.351 1.00 2.43 O ATOM 342 ND2 ASN A 31 -14.082 -3.691 -9.296 1.00 2.38 N ATOM 0 H ASN A 31 -10.253 -3.588 -9.184 1.00 0.54 H new ATOM 0 HA ASN A 31 -12.532 -4.573 -7.702 1.00 0.64 H new ATOM 0 HB2 ASN A 31 -11.322 -5.108 -10.420 1.00 0.86 H new ATOM 0 HB3 ASN A 31 -12.618 -6.108 -9.793 1.00 0.86 H new ATOM 0 HD21 ASN A 31 -14.805 -3.019 -9.555 1.00 2.38 H new ATOM 0 HD22 ASN A 31 -14.046 -4.061 -8.346 1.00 2.38 H new ATOM 349 N SER A 32 -9.745 -6.228 -7.817 1.00 0.60 N ATOM 350 CA SER A 32 -9.012 -7.332 -7.220 1.00 0.65 C ATOM 351 C SER A 32 -8.960 -7.152 -5.705 1.00 0.53 C ATOM 352 O SER A 32 -8.847 -8.115 -4.946 1.00 0.79 O ATOM 353 CB SER A 32 -7.595 -7.367 -7.789 1.00 0.82 C ATOM 354 OG SER A 32 -7.539 -6.699 -9.039 1.00 1.44 O ATOM 0 H SER A 32 -9.159 -5.551 -8.305 1.00 0.60 H new ATOM 0 HA SER A 32 -9.515 -8.271 -7.450 1.00 0.65 H new ATOM 0 HB2 SER A 32 -6.905 -6.896 -7.089 1.00 0.82 H new ATOM 0 HB3 SER A 32 -7.272 -8.401 -7.909 1.00 0.82 H new ATOM 0 HG SER A 32 -6.623 -6.731 -9.386 1.00 1.44 H new ATOM 360 N GLY A 33 -9.060 -5.900 -5.285 1.00 0.36 N ATOM 361 CA GLY A 33 -9.009 -5.557 -3.883 1.00 0.37 C ATOM 362 C GLY A 33 -8.378 -4.199 -3.693 1.00 0.31 C ATOM 363 O GLY A 33 -9.077 -3.190 -3.586 1.00 0.35 O ATOM 0 H GLY A 33 -9.178 -5.101 -5.908 1.00 0.36 H new ATOM 0 HA2 GLY A 33 -10.016 -5.558 -3.466 1.00 0.37 H new ATOM 0 HA3 GLY A 33 -8.438 -6.309 -3.339 1.00 0.37 H new ATOM 367 N TYR A 34 -7.058 -4.172 -3.685 1.00 0.28 N ATOM 368 CA TYR A 34 -6.314 -2.926 -3.601 1.00 0.25 C ATOM 369 C TYR A 34 -4.934 -3.099 -4.214 1.00 0.30 C ATOM 370 O TYR A 34 -4.474 -4.223 -4.425 1.00 0.38 O ATOM 371 CB TYR A 34 -6.185 -2.461 -2.146 1.00 0.24 C ATOM 372 CG TYR A 34 -5.592 -3.494 -1.215 1.00 0.27 C ATOM 373 CD1 TYR A 34 -4.219 -3.704 -1.174 1.00 0.34 C ATOM 374 CD2 TYR A 34 -6.399 -4.264 -0.383 1.00 0.40 C ATOM 375 CE1 TYR A 34 -3.668 -4.648 -0.333 1.00 0.43 C ATOM 376 CE2 TYR A 34 -5.852 -5.209 0.462 1.00 0.48 C ATOM 377 CZ TYR A 34 -4.517 -5.388 0.511 1.00 0.48 C ATOM 378 OH TYR A 34 -3.936 -6.342 1.318 1.00 0.57 O ATOM 0 H TYR A 34 -6.473 -5.006 -3.736 1.00 0.28 H new ATOM 0 HA TYR A 34 -6.861 -2.165 -4.157 1.00 0.25 H new ATOM 0 HB2 TYR A 34 -5.566 -1.564 -2.117 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -7.172 -2.180 -1.777 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -3.573 -3.118 -1.811 1.00 0.34 H new ATOM 0 HD2 TYR A 34 -7.469 -4.120 -0.398 1.00 0.40 H new ATOM 0 HE1 TYR A 34 -2.601 -4.817 -0.322 1.00 0.43 H new ATOM 0 HE2 TYR A 34 -6.497 -5.808 1.087 1.00 0.48 H new ATOM 0 HH TYR A 34 -4.628 -6.783 1.854 1.00 0.57 H new ATOM 388 N ILE A 35 -4.285 -1.990 -4.508 1.00 0.32 N ATOM 389 CA ILE A 35 -2.919 -2.015 -5.002 1.00 0.36 C ATOM 390 C ILE A 35 -2.041 -1.079 -4.181 1.00 0.29 C ATOM 391 O ILE A 35 -2.521 -0.081 -3.638 1.00 0.29 O ATOM 392 CB ILE A 35 -2.825 -1.615 -6.495 1.00 0.48 C ATOM 393 CG1 ILE A 35 -3.382 -0.204 -6.716 1.00 0.50 C ATOM 394 CG2 ILE A 35 -3.552 -2.629 -7.367 1.00 0.59 C ATOM 395 CD1 ILE A 35 -3.099 0.356 -8.095 1.00 0.64 C ATOM 0 H ILE A 35 -4.682 -1.055 -4.413 1.00 0.32 H new ATOM 0 HA ILE A 35 -2.569 -3.043 -4.904 1.00 0.36 H new ATOM 0 HB ILE A 35 -1.774 -1.610 -6.783 1.00 0.48 H new ATOM 0 HG12 ILE A 35 -4.460 -0.220 -6.555 1.00 0.50 H new ATOM 0 HG13 ILE A 35 -2.957 0.465 -5.968 1.00 0.50 H new ATOM 0 HG21 ILE A 35 -3.475 -2.331 -8.413 1.00 0.59 H new ATOM 0 HG22 ILE A 35 -3.100 -3.612 -7.236 1.00 0.59 H new ATOM 0 HG23 ILE A 35 -4.602 -2.671 -7.078 1.00 0.59 H new ATOM 0 HD11 ILE A 35 -3.524 1.357 -8.176 1.00 0.64 H new ATOM 0 HD12 ILE A 35 -2.022 0.405 -8.254 1.00 0.64 H new ATOM 0 HD13 ILE A 35 -3.548 -0.290 -8.849 1.00 0.64 H new ATOM 407 N CYS A 36 -0.762 -1.404 -4.100 1.00 0.26 N ATOM 408 CA CYS A 36 0.192 -0.580 -3.380 1.00 0.23 C ATOM 409 C CYS A 36 1.301 -0.125 -4.309 1.00 0.25 C ATOM 410 O CYS A 36 2.021 -0.939 -4.890 1.00 0.29 O ATOM 411 CB CYS A 36 0.770 -1.337 -2.182 1.00 0.26 C ATOM 412 SG CYS A 36 -0.320 -1.345 -0.729 1.00 0.26 S ATOM 0 H CYS A 36 -0.359 -2.238 -4.527 1.00 0.26 H new ATOM 0 HA CYS A 36 -0.330 0.300 -3.004 1.00 0.23 H new ATOM 0 HB2 CYS A 36 0.974 -2.366 -2.478 1.00 0.26 H new ATOM 0 HB3 CYS A 36 1.725 -0.889 -1.907 1.00 0.26 H new ATOM 417 N ARG A 37 1.411 1.180 -4.466 1.00 0.26 N ATOM 418 CA ARG A 37 2.428 1.764 -5.323 1.00 0.30 C ATOM 419 C ARG A 37 3.489 2.447 -4.481 1.00 0.25 C ATOM 420 O ARG A 37 3.294 3.571 -4.026 1.00 0.28 O ATOM 421 CB ARG A 37 1.796 2.774 -6.265 1.00 0.38 C ATOM 422 CG ARG A 37 2.766 3.323 -7.290 1.00 0.83 C ATOM 423 CD ARG A 37 2.063 4.261 -8.238 1.00 1.27 C ATOM 424 NE ARG A 37 1.601 5.476 -7.567 1.00 2.34 N ATOM 425 CZ ARG A 37 0.962 6.466 -8.184 1.00 3.30 C ATOM 426 NH1 ARG A 37 0.685 6.379 -9.480 1.00 3.45 N ATOM 427 NH2 ARG A 37 0.591 7.540 -7.499 1.00 4.43 N ATOM 0 H ARG A 37 0.805 1.861 -4.008 1.00 0.26 H new ATOM 0 HA ARG A 37 2.892 0.970 -5.908 1.00 0.30 H new ATOM 0 HB2 ARG A 37 0.959 2.305 -6.782 1.00 0.38 H new ATOM 0 HB3 ARG A 37 1.388 3.600 -5.682 1.00 0.38 H new ATOM 0 HG2 ARG A 37 3.577 3.848 -6.786 1.00 0.83 H new ATOM 0 HG3 ARG A 37 3.216 2.502 -7.849 1.00 0.83 H new ATOM 0 HD2 ARG A 37 2.739 4.530 -9.049 1.00 1.27 H new ATOM 0 HD3 ARG A 37 1.212 3.750 -8.689 1.00 1.27 H new ATOM 0 HE ARG A 37 1.779 5.569 -6.567 1.00 2.34 H new ATOM 0 HH11 ARG A 37 0.962 5.551 -10.006 1.00 3.45 H new ATOM 0 HH12 ARG A 37 0.195 7.141 -9.949 1.00 3.45 H new ATOM 0 HH21 ARG A 37 0.796 7.605 -6.502 1.00 4.43 H new ATOM 0 HH22 ARG A 37 0.101 8.301 -7.969 1.00 4.43 H new ATOM 441 N CYS A 38 4.611 1.776 -4.293 1.00 0.23 N ATOM 442 CA CYS A 38 5.661 2.276 -3.418 1.00 0.20 C ATOM 443 C CYS A 38 6.439 3.405 -4.072 1.00 0.22 C ATOM 444 O CYS A 38 6.730 3.367 -5.268 1.00 0.27 O ATOM 445 CB CYS A 38 6.612 1.145 -3.033 1.00 0.22 C ATOM 446 SG CYS A 38 5.833 -0.152 -2.019 1.00 0.24 S ATOM 0 H CYS A 38 4.821 0.881 -4.735 1.00 0.23 H new ATOM 0 HA CYS A 38 5.185 2.669 -2.520 1.00 0.20 H new ATOM 0 HB2 CYS A 38 7.012 0.693 -3.941 1.00 0.22 H new ATOM 0 HB3 CYS A 38 7.457 1.563 -2.486 1.00 0.22 H new ATOM 451 N ASN A 39 6.760 4.415 -3.275 1.00 0.24 N ATOM 452 CA ASN A 39 7.543 5.545 -3.750 1.00 0.28 C ATOM 453 C ASN A 39 9.029 5.231 -3.677 1.00 0.28 C ATOM 454 O ASN A 39 9.421 4.170 -3.190 1.00 0.34 O ATOM 455 CB ASN A 39 7.244 6.804 -2.933 1.00 0.33 C ATOM 456 CG ASN A 39 5.850 7.339 -3.173 1.00 0.42 C ATOM 457 OD1 ASN A 39 5.623 8.101 -4.114 1.00 0.63 O ATOM 458 ND2 ASN A 39 4.910 6.962 -2.321 1.00 0.71 N ATOM 0 H ASN A 39 6.489 4.474 -2.294 1.00 0.24 H new ATOM 0 HA ASN A 39 7.265 5.729 -4.788 1.00 0.28 H new ATOM 0 HB2 ASN A 39 7.366 6.581 -1.873 1.00 0.33 H new ATOM 0 HB3 ASN A 39 7.973 7.575 -3.182 1.00 0.33 H new ATOM 0 HD21 ASN A 39 3.955 7.304 -2.431 1.00 0.71 H new ATOM 0 HD22 ASN A 39 5.140 6.329 -1.555 1.00 0.71 H new ATOM 465 N GLN A 40 9.846 6.159 -4.163 1.00 0.41 N ATOM 466 CA GLN A 40 11.294 6.003 -4.136 1.00 0.50 C ATOM 467 C GLN A 40 11.783 5.727 -2.714 1.00 0.52 C ATOM 468 O GLN A 40 11.575 6.536 -1.806 1.00 1.12 O ATOM 469 CB GLN A 40 11.968 7.263 -4.685 1.00 0.72 C ATOM 470 CG GLN A 40 13.472 7.129 -4.826 1.00 1.36 C ATOM 471 CD GLN A 40 14.144 8.422 -5.239 1.00 2.23 C ATOM 472 OE1 GLN A 40 13.553 9.258 -5.927 1.00 2.90 O ATOM 473 NE2 GLN A 40 15.391 8.588 -4.835 1.00 2.87 N ATOM 0 H GLN A 40 9.527 7.032 -4.583 1.00 0.41 H new ATOM 0 HA GLN A 40 11.559 5.152 -4.764 1.00 0.50 H new ATOM 0 HB2 GLN A 40 11.539 7.501 -5.658 1.00 0.72 H new ATOM 0 HB3 GLN A 40 11.746 8.102 -4.025 1.00 0.72 H new ATOM 0 HG2 GLN A 40 13.892 6.794 -3.878 1.00 1.36 H new ATOM 0 HG3 GLN A 40 13.695 6.358 -5.563 1.00 1.36 H new ATOM 0 HE21 GLN A 40 15.843 7.871 -4.267 1.00 2.87 H new ATOM 0 HE22 GLN A 40 15.902 9.433 -5.091 1.00 2.87 H new ATOM 482 N GLY A 41 12.413 4.575 -2.521 1.00 0.48 N ATOM 483 CA GLY A 41 12.909 4.217 -1.207 1.00 0.42 C ATOM 484 C GLY A 41 12.036 3.185 -0.524 1.00 0.33 C ATOM 485 O GLY A 41 12.285 2.806 0.619 1.00 0.38 O ATOM 0 H GLY A 41 12.589 3.884 -3.250 1.00 0.48 H new ATOM 0 HA2 GLY A 41 13.923 3.829 -1.298 1.00 0.42 H new ATOM 0 HA3 GLY A 41 12.964 5.111 -0.586 1.00 0.42 H new ATOM 489 N TYR A 42 11.003 2.735 -1.219 1.00 0.25 N ATOM 490 CA TYR A 42 10.115 1.706 -0.697 1.00 0.21 C ATOM 491 C TYR A 42 9.978 0.571 -1.704 1.00 0.22 C ATOM 492 O TYR A 42 10.297 0.737 -2.882 1.00 0.26 O ATOM 493 CB TYR A 42 8.741 2.293 -0.373 1.00 0.19 C ATOM 494 CG TYR A 42 8.758 3.285 0.771 1.00 0.24 C ATOM 495 CD1 TYR A 42 8.603 2.860 2.086 1.00 0.30 C ATOM 496 CD2 TYR A 42 8.934 4.643 0.537 1.00 0.34 C ATOM 497 CE1 TYR A 42 8.629 3.762 3.133 1.00 0.39 C ATOM 498 CE2 TYR A 42 8.964 5.546 1.581 1.00 0.42 C ATOM 499 CZ TYR A 42 8.809 5.101 2.874 1.00 0.43 C ATOM 500 OH TYR A 42 8.836 6.005 3.914 1.00 0.54 O ATOM 0 H TYR A 42 10.757 3.068 -2.151 1.00 0.25 H new ATOM 0 HA TYR A 42 10.547 1.312 0.223 1.00 0.21 H new ATOM 0 HB2 TYR A 42 8.346 2.784 -1.262 1.00 0.19 H new ATOM 0 HB3 TYR A 42 8.057 1.480 -0.128 1.00 0.19 H new ATOM 0 HD1 TYR A 42 8.460 1.810 2.292 1.00 0.30 H new ATOM 0 HD2 TYR A 42 9.049 4.998 -0.477 1.00 0.34 H new ATOM 0 HE1 TYR A 42 8.509 3.417 4.149 1.00 0.39 H new ATOM 0 HE2 TYR A 42 9.109 6.598 1.384 1.00 0.42 H new ATOM 0 HH TYR A 42 8.973 6.908 3.559 1.00 0.54 H new ATOM 510 N ARG A 43 9.513 -0.580 -1.241 1.00 0.24 N ATOM 511 CA ARG A 43 9.364 -1.742 -2.107 1.00 0.31 C ATOM 512 C ARG A 43 8.155 -2.575 -1.699 1.00 0.24 C ATOM 513 O ARG A 43 7.725 -2.542 -0.544 1.00 0.21 O ATOM 514 CB ARG A 43 10.629 -2.605 -2.071 1.00 0.49 C ATOM 515 CG ARG A 43 10.989 -3.133 -0.691 1.00 0.57 C ATOM 516 CD ARG A 43 12.194 -4.055 -0.762 1.00 0.83 C ATOM 517 NE ARG A 43 12.591 -4.561 0.551 1.00 1.68 N ATOM 518 CZ ARG A 43 13.109 -5.772 0.753 1.00 2.22 C ATOM 519 NH1 ARG A 43 13.310 -6.596 -0.266 1.00 2.20 N ATOM 520 NH2 ARG A 43 13.440 -6.154 1.977 1.00 3.05 N ATOM 0 H ARG A 43 9.233 -0.735 -0.273 1.00 0.24 H new ATOM 0 HA ARG A 43 9.209 -1.383 -3.124 1.00 0.31 H new ATOM 0 HB2 ARG A 43 10.497 -3.450 -2.747 1.00 0.49 H new ATOM 0 HB3 ARG A 43 11.465 -2.019 -2.452 1.00 0.49 H new ATOM 0 HG2 ARG A 43 11.203 -2.299 -0.022 1.00 0.57 H new ATOM 0 HG3 ARG A 43 10.139 -3.670 -0.269 1.00 0.57 H new ATOM 0 HD2 ARG A 43 11.966 -4.895 -1.418 1.00 0.83 H new ATOM 0 HD3 ARG A 43 13.031 -3.519 -1.210 1.00 0.83 H new ATOM 0 HE ARG A 43 12.464 -3.952 1.359 1.00 1.68 H new ATOM 0 HH11 ARG A 43 13.068 -6.305 -1.213 1.00 2.20 H new ATOM 0 HH12 ARG A 43 13.707 -7.521 -0.103 1.00 2.20 H new ATOM 0 HH21 ARG A 43 13.298 -5.521 2.764 1.00 3.05 H new ATOM 0 HH22 ARG A 43 13.837 -7.081 2.132 1.00 3.05 H new ATOM 534 N ILE A 44 7.610 -3.310 -2.659 1.00 0.29 N ATOM 535 CA ILE A 44 6.467 -4.173 -2.412 1.00 0.27 C ATOM 536 C ILE A 44 6.911 -5.455 -1.731 1.00 0.28 C ATOM 537 O ILE A 44 7.890 -6.079 -2.137 1.00 0.33 O ATOM 538 CB ILE A 44 5.716 -4.514 -3.723 1.00 0.32 C ATOM 539 CG1 ILE A 44 4.966 -3.288 -4.241 1.00 0.33 C ATOM 540 CG2 ILE A 44 4.754 -5.680 -3.525 1.00 0.34 C ATOM 541 CD1 ILE A 44 3.946 -2.749 -3.262 1.00 0.28 C ATOM 0 H ILE A 44 7.945 -3.324 -3.622 1.00 0.29 H new ATOM 0 HA ILE A 44 5.783 -3.631 -1.759 1.00 0.27 H new ATOM 0 HB ILE A 44 6.457 -4.814 -4.464 1.00 0.32 H new ATOM 0 HG12 ILE A 44 5.685 -2.503 -4.474 1.00 0.33 H new ATOM 0 HG13 ILE A 44 4.463 -3.546 -5.173 1.00 0.33 H new ATOM 0 HG21 ILE A 44 4.243 -5.894 -4.464 1.00 0.34 H new ATOM 0 HG22 ILE A 44 5.311 -6.561 -3.206 1.00 0.34 H new ATOM 0 HG23 ILE A 44 4.019 -5.420 -2.763 1.00 0.34 H new ATOM 0 HD11 ILE A 44 3.451 -1.879 -3.694 1.00 0.28 H new ATOM 0 HD12 ILE A 44 3.205 -3.519 -3.048 1.00 0.28 H new ATOM 0 HD13 ILE A 44 4.446 -2.460 -2.338 1.00 0.28 H new ATOM 553 N SER A 45 6.193 -5.831 -0.693 1.00 0.28 N ATOM 554 CA SER A 45 6.480 -7.041 0.044 1.00 0.33 C ATOM 555 C SER A 45 5.173 -7.723 0.410 1.00 0.32 C ATOM 556 O SER A 45 4.136 -7.067 0.526 1.00 0.31 O ATOM 557 CB SER A 45 7.294 -6.708 1.304 1.00 0.39 C ATOM 558 OG SER A 45 7.668 -7.880 2.015 1.00 0.49 O ATOM 0 H SER A 45 5.394 -5.305 -0.338 1.00 0.28 H new ATOM 0 HA SER A 45 7.072 -7.717 -0.572 1.00 0.33 H new ATOM 0 HB2 SER A 45 8.189 -6.152 1.023 1.00 0.39 H new ATOM 0 HB3 SER A 45 6.708 -6.059 1.955 1.00 0.39 H new ATOM 0 HG SER A 45 8.185 -7.630 2.809 1.00 0.49 H new ATOM 564 N LEU A 46 5.209 -9.035 0.540 1.00 0.45 N ATOM 565 CA LEU A 46 4.055 -9.776 1.012 1.00 0.48 C ATOM 566 C LEU A 46 4.261 -10.164 2.464 1.00 0.62 C ATOM 567 O LEU A 46 5.387 -10.422 2.896 1.00 0.88 O ATOM 568 CB LEU A 46 3.816 -11.032 0.170 1.00 0.66 C ATOM 569 CG LEU A 46 3.567 -10.791 -1.322 1.00 0.71 C ATOM 570 CD1 LEU A 46 3.199 -12.092 -2.016 1.00 0.95 C ATOM 571 CD2 LEU A 46 2.478 -9.754 -1.534 1.00 0.66 C ATOM 0 H LEU A 46 6.024 -9.610 0.326 1.00 0.45 H new ATOM 0 HA LEU A 46 3.177 -9.136 0.920 1.00 0.48 H new ATOM 0 HB2 LEU A 46 4.680 -11.688 0.274 1.00 0.66 H new ATOM 0 HB3 LEU A 46 2.959 -11.566 0.581 1.00 0.66 H new ATOM 0 HG LEU A 46 4.489 -10.408 -1.759 1.00 0.71 H new ATOM 0 HD11 LEU A 46 3.025 -11.903 -3.075 1.00 0.95 H new ATOM 0 HD12 LEU A 46 4.014 -12.807 -1.904 1.00 0.95 H new ATOM 0 HD13 LEU A 46 2.293 -12.500 -1.567 1.00 0.95 H new ATOM 0 HD21 LEU A 46 2.322 -9.603 -2.602 1.00 0.66 H new ATOM 0 HD22 LEU A 46 1.551 -10.101 -1.078 1.00 0.66 H new ATOM 0 HD23 LEU A 46 2.778 -8.812 -1.074 1.00 0.66 H new ATOM 583 N ASP A 47 3.174 -10.174 3.214 1.00 0.57 N ATOM 584 CA ASP A 47 3.205 -10.568 4.613 1.00 0.81 C ATOM 585 C ASP A 47 3.106 -12.087 4.724 1.00 0.98 C ATOM 586 O ASP A 47 3.363 -12.801 3.754 1.00 1.62 O ATOM 587 CB ASP A 47 2.036 -9.928 5.363 1.00 0.94 C ATOM 588 CG ASP A 47 0.713 -10.563 4.988 1.00 1.86 C ATOM 589 OD1 ASP A 47 0.460 -10.747 3.783 1.00 2.52 O ATOM 590 OD2 ASP A 47 -0.056 -10.931 5.895 1.00 2.20 O ATOM 0 H ASP A 47 2.249 -9.911 2.874 1.00 0.57 H new ATOM 0 HA ASP A 47 4.143 -10.231 5.053 1.00 0.81 H new ATOM 0 HB2 ASP A 47 2.195 -10.027 6.437 1.00 0.94 H new ATOM 0 HB3 ASP A 47 2.003 -8.861 5.142 1.00 0.94 H new ATOM 595 N GLY A 48 2.720 -12.579 5.892 1.00 1.00 N ATOM 596 CA GLY A 48 2.547 -14.004 6.071 1.00 1.17 C ATOM 597 C GLY A 48 1.410 -14.573 5.235 1.00 1.17 C ATOM 598 O GLY A 48 1.439 -15.748 4.857 1.00 1.42 O ATOM 0 H GLY A 48 2.524 -12.015 6.719 1.00 1.00 H new ATOM 0 HA2 GLY A 48 3.474 -14.513 5.808 1.00 1.17 H new ATOM 0 HA3 GLY A 48 2.356 -14.212 7.124 1.00 1.17 H new ATOM 602 N THR A 49 0.405 -13.754 4.935 1.00 0.98 N ATOM 603 CA THR A 49 -0.762 -14.239 4.209 1.00 1.04 C ATOM 604 C THR A 49 -0.584 -14.083 2.698 1.00 0.95 C ATOM 605 O THR A 49 -1.111 -14.875 1.916 1.00 1.19 O ATOM 606 CB THR A 49 -2.050 -13.517 4.659 1.00 1.07 C ATOM 607 OG1 THR A 49 -1.945 -12.111 4.413 1.00 0.94 O ATOM 608 CG2 THR A 49 -2.317 -13.759 6.138 1.00 1.27 C ATOM 0 H THR A 49 0.376 -12.764 5.180 1.00 0.98 H new ATOM 0 HA THR A 49 -0.859 -15.299 4.442 1.00 1.04 H new ATOM 0 HB THR A 49 -2.882 -13.921 4.082 1.00 1.07 H new ATOM 0 HG1 THR A 49 -1.510 -11.677 5.177 1.00 0.94 H new ATOM 0 HG21 THR A 49 -3.229 -13.241 6.433 1.00 1.27 H new ATOM 0 HG22 THR A 49 -2.433 -14.828 6.317 1.00 1.27 H new ATOM 0 HG23 THR A 49 -1.480 -13.382 6.725 1.00 1.27 H new ATOM 616 N GLY A 50 0.167 -13.069 2.291 1.00 0.79 N ATOM 617 CA GLY A 50 0.392 -12.835 0.876 1.00 0.74 C ATOM 618 C GLY A 50 -0.283 -11.565 0.413 1.00 0.63 C ATOM 619 O GLY A 50 -0.514 -11.366 -0.779 1.00 0.70 O ATOM 0 H GLY A 50 0.625 -12.404 2.914 1.00 0.79 H new ATOM 0 HA2 GLY A 50 1.463 -12.771 0.682 1.00 0.74 H new ATOM 0 HA3 GLY A 50 0.014 -13.680 0.301 1.00 0.74 H new ATOM 623 N ASN A 51 -0.610 -10.715 1.371 1.00 0.55 N ATOM 624 CA ASN A 51 -1.220 -9.429 1.094 1.00 0.50 C ATOM 625 C ASN A 51 -0.179 -8.469 0.543 1.00 0.39 C ATOM 626 O ASN A 51 0.975 -8.474 0.980 1.00 0.34 O ATOM 627 CB ASN A 51 -1.849 -8.860 2.370 1.00 0.59 C ATOM 628 CG ASN A 51 -3.271 -9.348 2.579 1.00 0.89 C ATOM 629 OD1 ASN A 51 -4.015 -9.552 1.618 1.00 1.50 O ATOM 630 ND2 ASN A 51 -3.659 -9.543 3.828 1.00 1.34 N ATOM 0 H ASN A 51 -0.459 -10.898 2.363 1.00 0.55 H new ATOM 0 HA ASN A 51 -2.004 -9.560 0.348 1.00 0.50 H new ATOM 0 HB2 ASN A 51 -1.241 -9.142 3.229 1.00 0.59 H new ATOM 0 HB3 ASN A 51 -1.845 -7.771 2.320 1.00 0.59 H new ATOM 0 HD21 ASN A 51 -4.604 -9.874 4.023 1.00 1.34 H new ATOM 0 HD22 ASN A 51 -3.013 -9.363 4.597 1.00 1.34 H new ATOM 637 N VAL A 52 -0.586 -7.651 -0.417 1.00 0.39 N ATOM 638 CA VAL A 52 0.328 -6.719 -1.058 1.00 0.34 C ATOM 639 C VAL A 52 0.554 -5.515 -0.160 1.00 0.30 C ATOM 640 O VAL A 52 -0.346 -4.705 0.055 1.00 0.33 O ATOM 641 CB VAL A 52 -0.211 -6.242 -2.426 1.00 0.41 C ATOM 642 CG1 VAL A 52 0.728 -5.219 -3.054 1.00 0.39 C ATOM 643 CG2 VAL A 52 -0.419 -7.424 -3.362 1.00 0.50 C ATOM 0 H VAL A 52 -1.543 -7.614 -0.768 1.00 0.39 H new ATOM 0 HA VAL A 52 1.269 -7.242 -1.225 1.00 0.34 H new ATOM 0 HB VAL A 52 -1.175 -5.760 -2.261 1.00 0.41 H new ATOM 0 HG11 VAL A 52 0.327 -4.899 -4.016 1.00 0.39 H new ATOM 0 HG12 VAL A 52 0.820 -4.356 -2.394 1.00 0.39 H new ATOM 0 HG13 VAL A 52 1.710 -5.669 -3.202 1.00 0.39 H new ATOM 0 HG21 VAL A 52 -0.799 -7.067 -4.319 1.00 0.50 H new ATOM 0 HG22 VAL A 52 0.530 -7.937 -3.516 1.00 0.50 H new ATOM 0 HG23 VAL A 52 -1.138 -8.115 -2.921 1.00 0.50 H new ATOM 653 N THR A 53 1.760 -5.409 0.367 1.00 0.25 N ATOM 654 CA THR A 53 2.090 -4.337 1.283 1.00 0.23 C ATOM 655 C THR A 53 3.302 -3.572 0.789 1.00 0.21 C ATOM 656 O THR A 53 3.981 -3.996 -0.151 1.00 0.23 O ATOM 657 CB THR A 53 2.375 -4.877 2.705 1.00 0.23 C ATOM 658 OG1 THR A 53 3.525 -5.731 2.694 1.00 1.05 O ATOM 659 CG2 THR A 53 1.186 -5.657 3.241 1.00 1.02 C ATOM 0 H THR A 53 2.527 -6.054 0.175 1.00 0.25 H new ATOM 0 HA THR A 53 1.229 -3.671 1.328 1.00 0.23 H new ATOM 0 HB THR A 53 2.560 -4.019 3.352 1.00 0.23 H new ATOM 0 HG1 THR A 53 3.751 -5.964 1.769 1.00 1.05 H new ATOM 0 HG21 THR A 53 1.413 -6.025 4.241 1.00 1.02 H new ATOM 0 HG22 THR A 53 0.313 -5.006 3.284 1.00 1.02 H new ATOM 0 HG23 THR A 53 0.978 -6.501 2.583 1.00 1.02 H new ATOM 667 N CYS A 54 3.574 -2.450 1.422 1.00 0.24 N ATOM 668 CA CYS A 54 4.709 -1.632 1.055 1.00 0.21 C ATOM 669 C CYS A 54 5.615 -1.472 2.260 1.00 0.24 C ATOM 670 O CYS A 54 5.153 -1.132 3.349 1.00 0.29 O ATOM 671 CB CYS A 54 4.238 -0.265 0.553 1.00 0.22 C ATOM 672 SG CYS A 54 5.542 0.744 -0.220 1.00 0.19 S ATOM 0 H CYS A 54 3.021 -2.083 2.197 1.00 0.24 H new ATOM 0 HA CYS A 54 5.262 -2.116 0.250 1.00 0.21 H new ATOM 0 HB2 CYS A 54 3.435 -0.414 -0.169 1.00 0.22 H new ATOM 0 HB3 CYS A 54 3.815 0.290 1.390 1.00 0.22 H new ATOM 677 N ILE A 55 6.897 -1.727 2.072 1.00 0.24 N ATOM 678 CA ILE A 55 7.845 -1.666 3.168 1.00 0.30 C ATOM 679 C ILE A 55 9.028 -0.789 2.796 1.00 0.28 C ATOM 680 O ILE A 55 9.309 -0.580 1.610 1.00 0.28 O ATOM 681 CB ILE A 55 8.352 -3.074 3.568 1.00 0.37 C ATOM 682 CG1 ILE A 55 9.026 -3.772 2.386 1.00 0.37 C ATOM 683 CG2 ILE A 55 7.202 -3.922 4.092 1.00 0.43 C ATOM 684 CD1 ILE A 55 9.846 -4.977 2.791 1.00 0.47 C ATOM 0 H ILE A 55 7.305 -1.978 1.171 1.00 0.24 H new ATOM 0 HA ILE A 55 7.324 -1.236 4.023 1.00 0.30 H new ATOM 0 HB ILE A 55 9.092 -2.953 4.359 1.00 0.37 H new ATOM 0 HG12 ILE A 55 8.262 -4.084 1.673 1.00 0.37 H new ATOM 0 HG13 ILE A 55 9.670 -3.059 1.871 1.00 0.37 H new ATOM 0 HG21 ILE A 55 7.574 -4.908 4.369 1.00 0.43 H new ATOM 0 HG22 ILE A 55 6.764 -3.441 4.966 1.00 0.43 H new ATOM 0 HG23 ILE A 55 6.443 -4.025 3.316 1.00 0.43 H new ATOM 0 HD11 ILE A 55 10.296 -5.425 1.905 1.00 0.47 H new ATOM 0 HD12 ILE A 55 10.631 -4.668 3.480 1.00 0.47 H new ATOM 0 HD13 ILE A 55 9.202 -5.708 3.280 1.00 0.47 H new ATOM 696 N VAL A 56 9.713 -0.268 3.808 1.00 0.37 N ATOM 697 CA VAL A 56 10.848 0.612 3.582 1.00 0.41 C ATOM 698 C VAL A 56 12.005 -0.163 2.959 1.00 0.44 C ATOM 699 O VAL A 56 12.454 -1.181 3.487 1.00 0.58 O ATOM 700 CB VAL A 56 11.303 1.317 4.886 1.00 0.57 C ATOM 701 CG1 VAL A 56 11.712 0.313 5.957 1.00 0.74 C ATOM 702 CG2 VAL A 56 12.435 2.292 4.601 1.00 0.57 C ATOM 0 H VAL A 56 9.501 -0.441 4.791 1.00 0.37 H new ATOM 0 HA VAL A 56 10.528 1.389 2.888 1.00 0.41 H new ATOM 0 HB VAL A 56 10.451 1.877 5.272 1.00 0.57 H new ATOM 0 HG11 VAL A 56 12.024 0.846 6.855 1.00 0.74 H new ATOM 0 HG12 VAL A 56 10.866 -0.332 6.194 1.00 0.74 H new ATOM 0 HG13 VAL A 56 12.539 -0.294 5.589 1.00 0.74 H new ATOM 0 HG21 VAL A 56 12.740 2.776 5.529 1.00 0.57 H new ATOM 0 HG22 VAL A 56 13.282 1.752 4.178 1.00 0.57 H new ATOM 0 HG23 VAL A 56 12.095 3.047 3.892 1.00 0.57 H new ATOM 712 N ARG A 57 12.459 0.310 1.817 1.00 0.41 N ATOM 713 CA ARG A 57 13.518 -0.349 1.085 1.00 0.52 C ATOM 714 C ARG A 57 14.869 0.164 1.557 1.00 0.70 C ATOM 715 O ARG A 57 15.027 1.349 1.846 1.00 1.66 O ATOM 716 CB ARG A 57 13.340 -0.093 -0.413 1.00 0.77 C ATOM 717 CG ARG A 57 14.298 -0.868 -1.296 1.00 1.01 C ATOM 718 CD ARG A 57 14.089 -0.541 -2.765 1.00 2.08 C ATOM 719 NE ARG A 57 14.951 -1.344 -3.629 1.00 2.80 N ATOM 720 CZ ARG A 57 15.150 -1.091 -4.922 1.00 3.80 C ATOM 721 NH1 ARG A 57 14.587 -0.035 -5.492 1.00 4.23 N ATOM 722 NH2 ARG A 57 15.939 -1.882 -5.640 1.00 4.70 N ATOM 0 H ARG A 57 12.106 1.158 1.373 1.00 0.41 H new ATOM 0 HA ARG A 57 13.473 -1.423 1.267 1.00 0.52 H new ATOM 0 HB2 ARG A 57 12.318 -0.347 -0.694 1.00 0.77 H new ATOM 0 HB3 ARG A 57 13.468 0.972 -0.605 1.00 0.77 H new ATOM 0 HG2 ARG A 57 15.325 -0.636 -1.013 1.00 1.01 H new ATOM 0 HG3 ARG A 57 14.158 -1.937 -1.137 1.00 1.01 H new ATOM 0 HD2 ARG A 57 13.046 -0.714 -3.031 1.00 2.08 H new ATOM 0 HD3 ARG A 57 14.290 0.517 -2.934 1.00 2.08 H new ATOM 0 HE ARG A 57 15.429 -2.146 -3.218 1.00 2.80 H new ATOM 0 HH11 ARG A 57 13.998 0.589 -4.940 1.00 4.23 H new ATOM 0 HH12 ARG A 57 14.743 0.154 -6.482 1.00 4.23 H new ATOM 0 HH21 ARG A 57 16.393 -2.683 -5.202 1.00 4.70 H new ATOM 0 HH22 ARG A 57 16.091 -1.688 -6.630 1.00 4.70 H new ATOM 736 N GLN A 58 15.841 -0.739 1.634 1.00 0.89 N ATOM 737 CA GLN A 58 17.203 -0.389 2.032 1.00 1.06 C ATOM 738 C GLN A 58 17.916 0.385 0.927 1.00 1.84 C ATOM 739 O GLN A 58 19.100 0.704 1.034 1.00 2.61 O ATOM 740 CB GLN A 58 17.990 -1.654 2.359 1.00 1.42 C ATOM 741 CG GLN A 58 17.900 -2.718 1.277 1.00 1.86 C ATOM 742 CD GLN A 58 18.813 -3.899 1.537 1.00 2.44 C ATOM 743 OE1 GLN A 58 18.490 -5.031 1.190 1.00 3.32 O ATOM 744 NE2 GLN A 58 19.967 -3.641 2.125 1.00 2.56 N ATOM 0 H GLN A 58 15.710 -1.729 1.424 1.00 0.89 H new ATOM 0 HA GLN A 58 17.145 0.246 2.916 1.00 1.06 H new ATOM 0 HB2 GLN A 58 19.037 -1.392 2.514 1.00 1.42 H new ATOM 0 HB3 GLN A 58 17.623 -2.069 3.298 1.00 1.42 H new ATOM 0 HG2 GLN A 58 16.871 -3.069 1.204 1.00 1.86 H new ATOM 0 HG3 GLN A 58 18.154 -2.273 0.315 1.00 1.86 H new ATOM 0 HE21 GLN A 58 20.198 -2.686 2.398 1.00 2.56 H new ATOM 0 HE22 GLN A 58 20.627 -4.397 2.306 1.00 2.56 H new