USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 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 15 THR OG1 : rot 180:sc= -0.0751 USER MOD Set 1.2: A 16 MET CE :methyl -169:sc= -0.362 (180deg=-0.797) USER MOD Set 2.1: A 4 THR OG1 : rot -179:sc= -0.35 USER MOD Set 2.2: A 7 GLN : amide:sc= -1.09 X(o=-1.4,f=-1.5) USER MOD Single : A 1 ASP N :NH3+ -164:sc= 0.0308 (180deg=-0.0814) USER MOD Single : A 3 MET CE :methyl 160:sc= -1.38 (180deg=-1.91!) USER MOD Single : A 9 MET CE :methyl -172:sc= -0.258 (180deg=-0.462) USER MOD Single : A 11 SER OG : rot 161:sc= 1 USER MOD Single : A 14 HIS : no HD1:sc= -0.687 K(o=-0.69,f=-2.2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.619 X(o=-0.62,f=-0.71) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 156:sc= -0.05 (180deg=-0.525) USER MOD Single : A 27 THR OG1 : rot 85:sc= 0.0342 USER MOD Single : A 32 THR OG1 : rot -84:sc= 0.502 USER MOD Single : A 33 THR OG1 : rot -66:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.856 3.554 12.555 1.00 6.25 N ATOM 2 CA ASP A 1 -10.120 2.669 11.636 1.00 5.25 C ATOM 3 C ASP A 1 -8.636 2.835 11.924 1.00 4.13 C ATOM 4 O ASP A 1 -8.170 3.977 11.927 1.00 4.55 O ATOM 5 CB ASP A 1 -10.425 2.977 10.167 1.00 6.22 C ATOM 6 CG ASP A 1 -11.909 3.008 9.917 1.00 7.42 C ATOM 7 OD1 ASP A 1 -12.634 2.313 10.659 1.00 7.76 O ATOM 8 OD2 ASP A 1 -12.342 3.774 9.033 1.00 8.49 O ATOM 0 H1 ASP A 1 -11.857 3.274 12.579 1.00 6.25 H new ATOM 0 H2 ASP A 1 -10.452 3.476 13.510 1.00 6.25 H new ATOM 0 H3 ASP A 1 -10.779 4.538 12.226 1.00 6.25 H new ATOM 0 HA ASP A 1 -10.433 1.638 11.801 1.00 5.25 H new ATOM 0 HB2 ASP A 1 -9.987 3.937 9.895 1.00 6.22 H new ATOM 0 HB3 ASP A 1 -9.961 2.223 9.530 1.00 6.22 H new ATOM 15 N PRO A 2 -7.895 1.765 12.238 1.00 2.97 N ATOM 16 CA PRO A 2 -6.527 1.886 12.703 1.00 2.16 C ATOM 17 C PRO A 2 -5.582 2.011 11.517 1.00 2.10 C ATOM 18 O PRO A 2 -5.974 1.668 10.409 1.00 2.92 O ATOM 19 CB PRO A 2 -6.281 0.584 13.453 1.00 1.70 C ATOM 20 CG PRO A 2 -7.053 -0.434 12.609 1.00 2.23 C ATOM 21 CD PRO A 2 -8.287 0.363 12.176 1.00 2.89 C ATOM 0 HA PRO A 2 -6.362 2.765 13.326 1.00 2.16 H new ATOM 0 HB2 PRO A 2 -5.220 0.343 13.510 1.00 1.70 H new ATOM 0 HB3 PRO A 2 -6.653 0.628 14.477 1.00 1.70 H new ATOM 0 HG2 PRO A 2 -6.471 -0.777 11.754 1.00 2.23 H new ATOM 0 HG3 PRO A 2 -7.323 -1.318 13.186 1.00 2.23 H new ATOM 0 HD2 PRO A 2 -8.597 0.088 11.168 1.00 2.89 H new ATOM 0 HD3 PRO A 2 -9.132 0.164 12.835 1.00 2.89 H new ATOM 29 N MET A 3 -4.340 2.426 11.777 1.00 1.63 N ATOM 30 CA MET A 3 -3.226 2.332 10.845 1.00 1.25 C ATOM 31 C MET A 3 -3.388 3.221 9.608 1.00 1.00 C ATOM 32 O MET A 3 -4.467 3.404 9.044 1.00 1.34 O ATOM 33 CB MET A 3 -2.920 0.855 10.542 1.00 1.42 C ATOM 34 CG MET A 3 -1.474 0.688 10.066 1.00 1.27 C ATOM 35 SD MET A 3 -0.694 -0.916 10.351 1.00 2.08 S ATOM 36 CE MET A 3 -1.645 -1.939 9.231 1.00 2.10 C ATOM 0 H MET A 3 -4.080 2.848 12.668 1.00 1.63 H new ATOM 0 HA MET A 3 -2.340 2.747 11.325 1.00 1.25 H new ATOM 0 HB2 MET A 3 -3.086 0.253 11.436 1.00 1.42 H new ATOM 0 HB3 MET A 3 -3.604 0.486 9.778 1.00 1.42 H new ATOM 0 HG2 MET A 3 -1.444 0.893 8.996 1.00 1.27 H new ATOM 0 HG3 MET A 3 -0.867 1.451 10.554 1.00 1.27 H new ATOM 0 HE1 MET A 3 -1.090 -2.851 9.012 1.00 2.10 H new ATOM 0 HE2 MET A 3 -2.598 -2.196 9.693 1.00 2.10 H new ATOM 0 HE3 MET A 3 -1.826 -1.393 8.305 1.00 2.10 H new ATOM 46 N THR A 4 -2.289 3.843 9.198 1.00 0.68 N ATOM 47 CA THR A 4 -2.304 4.723 8.057 1.00 0.58 C ATOM 48 C THR A 4 -2.086 3.951 6.763 1.00 0.38 C ATOM 49 O THR A 4 -1.506 2.865 6.734 1.00 0.29 O ATOM 50 CB THR A 4 -1.309 5.866 8.263 1.00 0.57 C ATOM 51 OG1 THR A 4 -0.047 5.320 8.525 1.00 0.46 O ATOM 52 CG2 THR A 4 -1.711 6.758 9.441 1.00 0.85 C ATOM 0 H THR A 4 -1.378 3.748 9.647 1.00 0.68 H new ATOM 0 HA THR A 4 -3.290 5.177 7.963 1.00 0.58 H new ATOM 0 HB THR A 4 -1.296 6.476 7.360 1.00 0.57 H new ATOM 0 HG1 THR A 4 0.598 6.043 8.674 1.00 0.46 H new ATOM 0 HG21 THR A 4 -0.981 7.559 9.557 1.00 0.85 H new ATOM 0 HG22 THR A 4 -2.695 7.188 9.253 1.00 0.85 H new ATOM 0 HG23 THR A 4 -1.744 6.163 10.353 1.00 0.85 H new ATOM 60 N CYS A 5 -2.540 4.553 5.670 1.00 0.45 N ATOM 61 CA CYS A 5 -2.164 4.154 4.332 1.00 0.42 C ATOM 62 C CYS A 5 -0.648 4.104 4.212 1.00 0.40 C ATOM 63 O CYS A 5 -0.093 3.109 3.755 1.00 0.46 O ATOM 64 CB CYS A 5 -2.715 5.155 3.325 1.00 0.65 C ATOM 65 SG CYS A 5 -2.147 4.776 1.669 1.00 0.79 S ATOM 0 H CYS A 5 -3.187 5.341 5.695 1.00 0.45 H new ATOM 0 HA CYS A 5 -2.575 3.165 4.129 1.00 0.42 H new ATOM 0 HB2 CYS A 5 -3.805 5.141 3.352 1.00 0.65 H new ATOM 0 HB3 CYS A 5 -2.402 6.162 3.599 1.00 0.65 H new ATOM 70 N GLU A 6 0.003 5.173 4.683 1.00 0.40 N ATOM 71 CA GLU A 6 1.443 5.234 4.866 1.00 0.37 C ATOM 72 C GLU A 6 1.913 3.974 5.546 1.00 0.34 C ATOM 73 O GLU A 6 2.730 3.275 4.979 1.00 0.49 O ATOM 74 CB GLU A 6 1.788 6.467 5.692 1.00 0.33 C ATOM 75 CG GLU A 6 3.257 6.800 5.967 1.00 0.65 C ATOM 76 CD GLU A 6 3.373 8.187 6.575 1.00 1.96 C ATOM 77 OE1 GLU A 6 2.519 9.041 6.245 1.00 2.76 O ATOM 78 OE2 GLU A 6 4.324 8.412 7.350 1.00 3.04 O ATOM 0 H GLU A 6 -0.474 6.034 4.951 1.00 0.40 H new ATOM 0 HA GLU A 6 1.946 5.311 3.902 1.00 0.37 H new ATOM 0 HB2 GLU A 6 1.345 7.329 5.194 1.00 0.33 H new ATOM 0 HB3 GLU A 6 1.290 6.365 6.656 1.00 0.33 H new ATOM 0 HG2 GLU A 6 3.685 6.061 6.644 1.00 0.65 H new ATOM 0 HG3 GLU A 6 3.829 6.752 5.040 1.00 0.65 H new ATOM 85 N GLN A 7 1.398 3.660 6.731 1.00 0.27 N ATOM 86 CA GLN A 7 1.824 2.471 7.431 1.00 0.37 C ATOM 87 C GLN A 7 1.737 1.230 6.547 1.00 0.37 C ATOM 88 O GLN A 7 2.724 0.504 6.456 1.00 0.46 O ATOM 89 CB GLN A 7 1.046 2.281 8.738 1.00 0.46 C ATOM 90 CG GLN A 7 1.786 2.744 9.988 1.00 0.57 C ATOM 91 CD GLN A 7 1.906 4.245 10.192 1.00 1.08 C ATOM 92 OE1 GLN A 7 1.227 4.795 11.059 1.00 2.28 O ATOM 93 NE2 GLN A 7 2.779 4.929 9.466 1.00 0.79 N ATOM 0 H GLN A 7 0.691 4.212 7.217 1.00 0.27 H new ATOM 0 HA GLN A 7 2.874 2.610 7.689 1.00 0.37 H new ATOM 0 HB2 GLN A 7 0.104 2.824 8.667 1.00 0.46 H new ATOM 0 HB3 GLN A 7 0.798 1.225 8.848 1.00 0.46 H new ATOM 0 HG2 GLN A 7 1.283 2.321 10.858 1.00 0.57 H new ATOM 0 HG3 GLN A 7 2.791 2.322 9.965 1.00 0.57 H new ATOM 0 HE21 GLN A 7 3.332 4.454 8.752 1.00 0.79 H new ATOM 0 HE22 GLN A 7 2.898 5.930 9.621 1.00 0.79 H new ATOM 102 N ALA A 8 0.593 0.982 5.909 1.00 0.35 N ATOM 103 CA ALA A 8 0.442 -0.199 5.056 1.00 0.45 C ATOM 104 C ALA A 8 1.513 -0.230 3.950 1.00 0.45 C ATOM 105 O ALA A 8 2.232 -1.208 3.733 1.00 0.49 O ATOM 106 CB ALA A 8 -0.975 -0.220 4.469 1.00 0.51 C ATOM 0 H ALA A 8 -0.235 1.575 5.965 1.00 0.35 H new ATOM 0 HA ALA A 8 0.587 -1.096 5.658 1.00 0.45 H new ATOM 0 HB1 ALA A 8 -1.092 -1.097 3.833 1.00 0.51 H new ATOM 0 HB2 ALA A 8 -1.704 -0.258 5.279 1.00 0.51 H new ATOM 0 HB3 ALA A 8 -1.137 0.681 3.877 1.00 0.51 H new ATOM 112 N MET A 9 1.628 0.872 3.223 1.00 0.41 N ATOM 113 CA MET A 9 2.555 1.022 2.115 1.00 0.41 C ATOM 114 C MET A 9 3.999 0.916 2.574 1.00 0.30 C ATOM 115 O MET A 9 4.836 0.331 1.891 1.00 0.29 O ATOM 116 CB MET A 9 2.255 2.382 1.498 1.00 0.61 C ATOM 117 CG MET A 9 3.102 2.878 0.329 1.00 1.39 C ATOM 118 SD MET A 9 2.826 4.639 -0.030 1.00 1.12 S ATOM 119 CE MET A 9 1.030 4.709 -0.218 1.00 0.96 C ATOM 0 H MET A 9 1.065 1.705 3.393 1.00 0.41 H new ATOM 0 HA MET A 9 2.427 0.224 1.383 1.00 0.41 H new ATOM 0 HB2 MET A 9 1.217 2.369 1.167 1.00 0.61 H new ATOM 0 HB3 MET A 9 2.327 3.125 2.293 1.00 0.61 H new ATOM 0 HG2 MET A 9 4.156 2.717 0.554 1.00 1.39 H new ATOM 0 HG3 MET A 9 2.872 2.289 -0.559 1.00 1.39 H new ATOM 0 HE1 MET A 9 0.740 5.696 -0.579 1.00 0.96 H new ATOM 0 HE2 MET A 9 0.709 3.952 -0.934 1.00 0.96 H new ATOM 0 HE3 MET A 9 0.556 4.521 0.745 1.00 0.96 H new ATOM 129 N ALA A 10 4.285 1.482 3.734 1.00 0.38 N ATOM 130 CA ALA A 10 5.595 1.563 4.325 1.00 0.37 C ATOM 131 C ALA A 10 6.075 0.161 4.688 1.00 0.35 C ATOM 132 O ALA A 10 7.268 -0.124 4.622 1.00 0.41 O ATOM 133 CB ALA A 10 5.475 2.483 5.534 1.00 0.43 C ATOM 0 H ALA A 10 3.567 1.918 4.313 1.00 0.38 H new ATOM 0 HA ALA A 10 6.338 1.973 3.641 1.00 0.37 H new ATOM 0 HB1 ALA A 10 6.447 2.576 6.018 1.00 0.43 H new ATOM 0 HB2 ALA A 10 5.135 3.467 5.210 1.00 0.43 H new ATOM 0 HB3 ALA A 10 4.757 2.065 6.240 1.00 0.43 H new ATOM 139 N SER A 11 5.147 -0.736 5.022 1.00 0.38 N ATOM 140 CA SER A 11 5.493 -2.145 5.199 1.00 0.49 C ATOM 141 C SER A 11 5.559 -2.880 3.868 1.00 0.46 C ATOM 142 O SER A 11 6.090 -3.988 3.834 1.00 0.67 O ATOM 143 CB SER A 11 4.511 -2.883 6.112 1.00 0.77 C ATOM 144 OG SER A 11 3.680 -1.979 6.794 1.00 1.24 O ATOM 0 H SER A 11 4.163 -0.516 5.174 1.00 0.38 H new ATOM 0 HA SER A 11 6.476 -2.144 5.669 1.00 0.49 H new ATOM 0 HB2 SER A 11 3.902 -3.566 5.520 1.00 0.77 H new ATOM 0 HB3 SER A 11 5.063 -3.489 6.831 1.00 0.77 H new ATOM 0 HG SER A 11 2.883 -2.448 7.117 1.00 1.24 H new ATOM 150 N CYS A 12 4.952 -2.348 2.802 1.00 0.37 N ATOM 151 CA CYS A 12 4.824 -3.091 1.565 1.00 0.49 C ATOM 152 C CYS A 12 3.893 -4.292 1.750 1.00 0.40 C ATOM 153 O CYS A 12 3.975 -5.272 1.009 1.00 0.63 O ATOM 154 CB CYS A 12 6.166 -3.335 0.855 1.00 0.86 C ATOM 155 SG CYS A 12 6.682 -1.811 0.030 1.00 2.12 S ATOM 0 H CYS A 12 4.548 -1.412 2.780 1.00 0.37 H new ATOM 0 HA CYS A 12 4.316 -2.471 0.826 1.00 0.49 H new ATOM 0 HB2 CYS A 12 6.922 -3.647 1.576 1.00 0.86 H new ATOM 0 HB3 CYS A 12 6.066 -4.141 0.128 1.00 0.86 H new ATOM 160 N GLU A 13 2.935 -4.180 2.683 1.00 0.30 N ATOM 161 CA GLU A 13 1.945 -5.214 2.962 1.00 0.38 C ATOM 162 C GLU A 13 0.740 -5.029 2.032 1.00 0.40 C ATOM 163 O GLU A 13 -0.308 -4.534 2.441 1.00 0.57 O ATOM 164 CB GLU A 13 1.599 -5.271 4.469 1.00 0.55 C ATOM 165 CG GLU A 13 1.203 -3.946 5.154 1.00 1.99 C ATOM 166 CD GLU A 13 1.048 -4.078 6.663 1.00 3.03 C ATOM 167 OE1 GLU A 13 0.855 -5.218 7.144 1.00 2.87 O ATOM 168 OE2 GLU A 13 1.250 -3.062 7.359 1.00 4.53 O ATOM 0 H GLU A 13 2.831 -3.353 3.270 1.00 0.30 H new ATOM 0 HA GLU A 13 2.356 -6.199 2.743 1.00 0.38 H new ATOM 0 HB2 GLU A 13 0.779 -5.977 4.601 1.00 0.55 H new ATOM 0 HB3 GLU A 13 2.460 -5.680 4.998 1.00 0.55 H new ATOM 0 HG2 GLU A 13 1.959 -3.191 4.937 1.00 1.99 H new ATOM 0 HG3 GLU A 13 0.265 -3.590 4.728 1.00 1.99 H new ATOM 175 N HIS A 14 0.886 -5.417 0.761 1.00 0.33 N ATOM 176 CA HIS A 14 -0.124 -5.161 -0.264 1.00 0.30 C ATOM 177 C HIS A 14 -1.534 -5.526 0.174 1.00 0.30 C ATOM 178 O HIS A 14 -2.495 -4.803 -0.090 1.00 0.44 O ATOM 179 CB HIS A 14 0.230 -5.802 -1.612 1.00 0.37 C ATOM 180 CG HIS A 14 -0.582 -7.003 -2.018 1.00 0.36 C ATOM 181 ND1 HIS A 14 -1.894 -6.971 -2.435 1.00 0.60 N ATOM 182 CD2 HIS A 14 -0.159 -8.300 -2.069 1.00 0.48 C ATOM 183 CE1 HIS A 14 -2.267 -8.231 -2.694 1.00 0.82 C ATOM 184 NE2 HIS A 14 -1.246 -9.080 -2.483 1.00 0.73 N ATOM 0 H HIS A 14 1.706 -5.916 0.417 1.00 0.33 H new ATOM 0 HA HIS A 14 -0.117 -4.080 -0.407 1.00 0.30 H new ATOM 0 HB2 HIS A 14 0.128 -5.043 -2.388 1.00 0.37 H new ATOM 0 HB3 HIS A 14 1.280 -6.093 -1.586 1.00 0.37 H new ATOM 0 HD2 HIS A 14 0.832 -8.659 -1.833 1.00 0.48 H new ATOM 0 HE1 HIS A 14 -3.252 -8.524 -3.026 1.00 0.82 H new ATOM 0 HE2 HIS A 14 -1.260 -10.093 -2.601 1.00 0.73 H new ATOM 192 N THR A 15 -1.679 -6.690 0.793 1.00 0.50 N ATOM 193 CA THR A 15 -2.993 -7.183 1.132 1.00 0.75 C ATOM 194 C THR A 15 -3.695 -6.191 2.058 1.00 0.69 C ATOM 195 O THR A 15 -4.911 -6.019 1.960 1.00 0.89 O ATOM 196 CB THR A 15 -2.879 -8.595 1.708 1.00 1.10 C ATOM 197 OG1 THR A 15 -1.983 -8.643 2.801 1.00 1.20 O ATOM 198 CG2 THR A 15 -2.361 -9.526 0.614 1.00 1.28 C ATOM 0 H THR A 15 -0.908 -7.300 1.065 1.00 0.50 H new ATOM 0 HA THR A 15 -3.618 -7.263 0.242 1.00 0.75 H new ATOM 0 HB THR A 15 -3.864 -8.902 2.059 1.00 1.10 H new ATOM 0 HG1 THR A 15 -1.936 -9.559 3.145 1.00 1.20 H new ATOM 0 HG21 THR A 15 -2.274 -10.538 1.009 1.00 1.28 H new ATOM 0 HG22 THR A 15 -3.056 -9.523 -0.226 1.00 1.28 H new ATOM 0 HG23 THR A 15 -1.383 -9.183 0.277 1.00 1.28 H new ATOM 206 N MET A 16 -2.927 -5.511 2.910 1.00 0.53 N ATOM 207 CA MET A 16 -3.409 -4.598 3.924 1.00 0.44 C ATOM 208 C MET A 16 -3.739 -3.225 3.354 1.00 0.41 C ATOM 209 O MET A 16 -4.251 -2.390 4.102 1.00 0.63 O ATOM 210 CB MET A 16 -2.344 -4.444 5.018 1.00 0.53 C ATOM 211 CG MET A 16 -2.736 -5.064 6.355 1.00 0.58 C ATOM 212 SD MET A 16 -2.325 -6.805 6.624 1.00 0.99 S ATOM 213 CE MET A 16 -3.544 -7.614 5.584 1.00 1.71 C ATOM 0 H MET A 16 -1.910 -5.591 2.905 1.00 0.53 H new ATOM 0 HA MET A 16 -4.327 -5.018 4.334 1.00 0.44 H new ATOM 0 HB2 MET A 16 -1.416 -4.902 4.675 1.00 0.53 H new ATOM 0 HB3 MET A 16 -2.141 -3.383 5.166 1.00 0.53 H new ATOM 0 HG2 MET A 16 -2.265 -4.481 7.146 1.00 0.58 H new ATOM 0 HG3 MET A 16 -3.813 -4.951 6.475 1.00 0.58 H new ATOM 0 HE1 MET A 16 -3.547 -8.684 5.792 1.00 1.71 H new ATOM 0 HE2 MET A 16 -4.531 -7.201 5.791 1.00 1.71 H new ATOM 0 HE3 MET A 16 -3.295 -7.449 4.536 1.00 1.71 H new ATOM 223 N CYS A 17 -3.520 -2.968 2.060 1.00 0.29 N ATOM 224 CA CYS A 17 -3.711 -1.667 1.465 1.00 0.30 C ATOM 225 C CYS A 17 -5.133 -1.132 1.644 1.00 0.28 C ATOM 226 O CYS A 17 -5.375 0.012 1.297 1.00 0.30 O ATOM 227 CB CYS A 17 -3.345 -1.751 -0.018 1.00 0.45 C ATOM 228 SG CYS A 17 -1.589 -1.699 -0.455 1.00 1.05 S ATOM 0 H CYS A 17 -3.201 -3.676 1.399 1.00 0.29 H new ATOM 0 HA CYS A 17 -3.060 -0.959 1.978 1.00 0.30 H new ATOM 0 HB2 CYS A 17 -3.762 -2.677 -0.415 1.00 0.45 H new ATOM 0 HB3 CYS A 17 -3.843 -0.930 -0.534 1.00 0.45 H new ATOM 233 N GLY A 18 -6.076 -1.891 2.209 1.00 0.35 N ATOM 234 CA GLY A 18 -7.389 -1.384 2.573 1.00 0.43 C ATOM 235 C GLY A 18 -7.338 -0.193 3.530 1.00 0.34 C ATOM 236 O GLY A 18 -8.311 0.556 3.598 1.00 0.47 O ATOM 0 H GLY A 18 -5.943 -2.879 2.425 1.00 0.35 H new ATOM 0 HA2 GLY A 18 -7.920 -1.090 1.668 1.00 0.43 H new ATOM 0 HA3 GLY A 18 -7.965 -2.186 3.034 1.00 0.43 H new ATOM 240 N TYR A 19 -6.241 0.001 4.274 1.00 0.26 N ATOM 241 CA TYR A 19 -6.069 1.218 5.058 1.00 0.29 C ATOM 242 C TYR A 19 -5.978 2.435 4.134 1.00 0.33 C ATOM 243 O TYR A 19 -6.398 3.537 4.492 1.00 0.52 O ATOM 244 CB TYR A 19 -4.830 1.088 5.952 1.00 0.32 C ATOM 245 CG TYR A 19 -4.976 0.022 7.021 1.00 0.42 C ATOM 246 CD1 TYR A 19 -6.040 0.116 7.935 1.00 0.69 C ATOM 247 CD2 TYR A 19 -4.204 -1.150 6.980 1.00 0.69 C ATOM 248 CE1 TYR A 19 -6.358 -0.967 8.769 1.00 0.93 C ATOM 249 CE2 TYR A 19 -4.522 -2.229 7.819 1.00 0.90 C ATOM 250 CZ TYR A 19 -5.597 -2.139 8.715 1.00 0.95 C ATOM 251 OH TYR A 19 -5.973 -3.222 9.454 1.00 1.31 O ATOM 0 H TYR A 19 -5.471 -0.664 4.346 1.00 0.26 H new ATOM 0 HA TYR A 19 -6.935 1.362 5.704 1.00 0.29 H new ATOM 0 HB2 TYR A 19 -3.965 0.855 5.331 1.00 0.32 H new ATOM 0 HB3 TYR A 19 -4.631 2.048 6.429 1.00 0.32 H new ATOM 0 HD1 TYR A 19 -6.616 1.027 7.996 1.00 0.69 H new ATOM 0 HD2 TYR A 19 -3.366 -1.221 6.303 1.00 0.69 H new ATOM 0 HE1 TYR A 19 -7.191 -0.895 9.453 1.00 0.93 H new ATOM 0 HE2 TYR A 19 -3.935 -3.135 7.774 1.00 0.90 H new ATOM 0 HH TYR A 19 -5.341 -3.956 9.305 1.00 1.31 H new ATOM 261 N CYS A 20 -5.454 2.238 2.931 1.00 0.26 N ATOM 262 CA CYS A 20 -5.541 3.187 1.838 1.00 0.26 C ATOM 263 C CYS A 20 -6.889 2.998 1.153 1.00 0.32 C ATOM 264 O CYS A 20 -7.524 1.957 1.320 1.00 0.54 O ATOM 265 CB CYS A 20 -4.431 2.920 0.827 1.00 0.24 C ATOM 266 SG CYS A 20 -2.759 2.809 1.449 1.00 0.49 S ATOM 0 H CYS A 20 -4.944 1.389 2.686 1.00 0.26 H new ATOM 0 HA CYS A 20 -5.438 4.203 2.220 1.00 0.26 H new ATOM 0 HB2 CYS A 20 -4.661 1.987 0.313 1.00 0.24 H new ATOM 0 HB3 CYS A 20 -4.460 3.712 0.079 1.00 0.24 H new ATOM 271 N GLN A 21 -7.349 3.962 0.359 1.00 0.31 N ATOM 272 CA GLN A 21 -8.537 3.768 -0.462 1.00 0.28 C ATOM 273 C GLN A 21 -8.372 4.383 -1.846 1.00 0.40 C ATOM 274 O GLN A 21 -7.502 5.222 -2.063 1.00 0.48 O ATOM 275 CB GLN A 21 -9.802 4.222 0.273 1.00 0.41 C ATOM 276 CG GLN A 21 -9.836 5.706 0.654 1.00 1.32 C ATOM 277 CD GLN A 21 -10.189 6.609 -0.523 1.00 3.17 C ATOM 278 OE1 GLN A 21 -11.223 6.406 -1.157 1.00 4.12 O ATOM 279 NE2 GLN A 21 -9.347 7.585 -0.838 1.00 4.55 N ATOM 0 H GLN A 21 -6.917 4.882 0.268 1.00 0.31 H new ATOM 0 HA GLN A 21 -8.663 2.699 -0.635 1.00 0.28 H new ATOM 0 HB2 GLN A 21 -10.666 4.004 -0.355 1.00 0.41 H new ATOM 0 HB3 GLN A 21 -9.909 3.627 1.180 1.00 0.41 H new ATOM 0 HG2 GLN A 21 -10.564 5.855 1.452 1.00 1.32 H new ATOM 0 HG3 GLN A 21 -8.863 5.997 1.051 1.00 1.32 H new ATOM 0 HE21 GLN A 21 -8.499 7.724 -0.289 1.00 4.55 H new ATOM 0 HE22 GLN A 21 -9.548 8.197 -1.629 1.00 4.55 H new ATOM 288 N GLY A 22 -9.195 3.926 -2.784 1.00 0.58 N ATOM 289 CA GLY A 22 -9.207 4.296 -4.187 1.00 0.87 C ATOM 290 C GLY A 22 -7.819 4.574 -4.766 1.00 0.66 C ATOM 291 O GLY A 22 -7.033 3.640 -4.925 1.00 0.79 O ATOM 0 H GLY A 22 -9.919 3.241 -2.565 1.00 0.58 H new ATOM 0 HA2 GLY A 22 -9.675 3.496 -4.760 1.00 0.87 H new ATOM 0 HA3 GLY A 22 -9.827 5.183 -4.313 1.00 0.87 H new ATOM 295 N PRO A 23 -7.484 5.838 -5.068 1.00 0.48 N ATOM 296 CA PRO A 23 -6.219 6.178 -5.691 1.00 0.47 C ATOM 297 C PRO A 23 -5.061 5.749 -4.800 1.00 0.47 C ATOM 298 O PRO A 23 -4.044 5.245 -5.273 1.00 0.62 O ATOM 299 CB PRO A 23 -6.256 7.693 -5.912 1.00 0.59 C ATOM 300 CG PRO A 23 -7.245 8.195 -4.858 1.00 0.71 C ATOM 301 CD PRO A 23 -8.235 7.036 -4.736 1.00 0.57 C ATOM 0 HA PRO A 23 -6.071 5.662 -6.640 1.00 0.47 H new ATOM 0 HB2 PRO A 23 -5.271 8.140 -5.780 1.00 0.59 H new ATOM 0 HB3 PRO A 23 -6.587 7.942 -6.920 1.00 0.59 H new ATOM 0 HG2 PRO A 23 -6.751 8.406 -3.909 1.00 0.71 H new ATOM 0 HG3 PRO A 23 -7.738 9.115 -5.172 1.00 0.71 H new ATOM 0 HD2 PRO A 23 -8.643 6.975 -3.727 1.00 0.57 H new ATOM 0 HD3 PRO A 23 -9.078 7.169 -5.413 1.00 0.57 H new ATOM 309 N LEU A 24 -5.220 5.935 -3.493 1.00 0.38 N ATOM 310 CA LEU A 24 -4.254 5.503 -2.518 1.00 0.36 C ATOM 311 C LEU A 24 -4.225 3.981 -2.388 1.00 0.31 C ATOM 312 O LEU A 24 -3.150 3.444 -2.160 1.00 0.32 O ATOM 313 CB LEU A 24 -4.482 6.225 -1.186 1.00 0.37 C ATOM 314 CG LEU A 24 -3.823 7.608 -1.135 1.00 0.48 C ATOM 315 CD1 LEU A 24 -3.984 8.151 0.284 1.00 0.73 C ATOM 316 CD2 LEU A 24 -2.327 7.522 -1.439 1.00 0.39 C ATOM 0 H LEU A 24 -6.035 6.396 -3.088 1.00 0.38 H new ATOM 0 HA LEU A 24 -3.258 5.782 -2.862 1.00 0.36 H new ATOM 0 HB2 LEU A 24 -5.553 6.332 -1.016 1.00 0.37 H new ATOM 0 HB3 LEU A 24 -4.090 5.612 -0.375 1.00 0.37 H new ATOM 0 HG LEU A 24 -4.295 8.251 -1.878 1.00 0.48 H new ATOM 0 HD11 LEU A 24 -3.523 9.137 0.351 1.00 0.73 H new ATOM 0 HD12 LEU A 24 -5.044 8.229 0.526 1.00 0.73 H new ATOM 0 HD13 LEU A 24 -3.500 7.476 0.989 1.00 0.73 H new ATOM 0 HD21 LEU A 24 -1.889 8.519 -1.395 1.00 0.39 H new ATOM 0 HD22 LEU A 24 -1.843 6.880 -0.703 1.00 0.39 H new ATOM 0 HD23 LEU A 24 -2.182 7.105 -2.436 1.00 0.39 H new ATOM 328 N TYR A 25 -5.348 3.269 -2.531 1.00 0.29 N ATOM 329 CA TYR A 25 -5.323 1.802 -2.585 1.00 0.27 C ATOM 330 C TYR A 25 -4.415 1.391 -3.727 1.00 0.26 C ATOM 331 O TYR A 25 -3.432 0.688 -3.528 1.00 0.27 O ATOM 332 CB TYR A 25 -6.729 1.202 -2.743 1.00 0.28 C ATOM 333 CG TYR A 25 -6.745 -0.314 -2.654 1.00 0.40 C ATOM 334 CD1 TYR A 25 -6.511 -1.109 -3.794 1.00 1.39 C ATOM 335 CD2 TYR A 25 -6.872 -0.927 -1.397 1.00 2.17 C ATOM 336 CE1 TYR A 25 -6.375 -2.504 -3.666 1.00 1.24 C ATOM 337 CE2 TYR A 25 -6.712 -2.317 -1.269 1.00 2.39 C ATOM 338 CZ TYR A 25 -6.433 -3.101 -2.397 1.00 0.90 C ATOM 339 OH TYR A 25 -6.259 -4.448 -2.239 1.00 1.21 O ATOM 0 H TYR A 25 -6.278 3.680 -2.611 1.00 0.29 H new ATOM 0 HA TYR A 25 -4.940 1.413 -1.642 1.00 0.27 H new ATOM 0 HB2 TYR A 25 -7.381 1.612 -1.972 1.00 0.28 H new ATOM 0 HB3 TYR A 25 -7.142 1.508 -3.704 1.00 0.28 H new ATOM 0 HD1 TYR A 25 -6.436 -0.647 -4.767 1.00 1.39 H new ATOM 0 HD2 TYR A 25 -7.093 -0.328 -0.526 1.00 2.17 H new ATOM 0 HE1 TYR A 25 -6.226 -3.115 -4.544 1.00 1.24 H new ATOM 0 HE2 TYR A 25 -6.804 -2.783 -0.299 1.00 2.39 H new ATOM 0 HH TYR A 25 -6.332 -4.678 -1.289 1.00 1.21 H new ATOM 349 N MET A 26 -4.730 1.861 -4.926 1.00 0.28 N ATOM 350 CA MET A 26 -3.964 1.558 -6.107 1.00 0.27 C ATOM 351 C MET A 26 -2.500 1.954 -5.933 1.00 0.24 C ATOM 352 O MET A 26 -1.610 1.214 -6.334 1.00 0.29 O ATOM 353 CB MET A 26 -4.648 2.257 -7.276 1.00 0.48 C ATOM 354 CG MET A 26 -5.990 1.554 -7.538 1.00 0.92 C ATOM 355 SD MET A 26 -6.341 1.178 -9.267 1.00 1.77 S ATOM 356 CE MET A 26 -4.970 0.058 -9.619 1.00 2.11 C ATOM 0 H MET A 26 -5.532 2.467 -5.098 1.00 0.28 H new ATOM 0 HA MET A 26 -3.939 0.486 -6.300 1.00 0.27 H new ATOM 0 HB2 MET A 26 -4.809 3.310 -7.047 1.00 0.48 H new ATOM 0 HB3 MET A 26 -4.018 2.216 -8.164 1.00 0.48 H new ATOM 0 HG2 MET A 26 -6.011 0.624 -6.970 1.00 0.92 H new ATOM 0 HG3 MET A 26 -6.792 2.182 -7.150 1.00 0.92 H new ATOM 0 HE1 MET A 26 -5.236 -0.591 -10.453 1.00 2.11 H new ATOM 0 HE2 MET A 26 -4.084 0.638 -9.878 1.00 2.11 H new ATOM 0 HE3 MET A 26 -4.761 -0.549 -8.738 1.00 2.11 H new ATOM 366 N THR A 27 -2.234 3.096 -5.310 1.00 0.25 N ATOM 367 CA THR A 27 -0.870 3.559 -5.167 1.00 0.26 C ATOM 368 C THR A 27 -0.117 2.652 -4.199 1.00 0.25 C ATOM 369 O THR A 27 0.963 2.153 -4.514 1.00 0.27 O ATOM 370 CB THR A 27 -0.888 5.020 -4.730 1.00 0.35 C ATOM 371 OG1 THR A 27 -1.045 5.844 -5.864 1.00 0.44 O ATOM 372 CG2 THR A 27 0.398 5.461 -4.043 1.00 0.39 C ATOM 0 H THR A 27 -2.940 3.709 -4.902 1.00 0.25 H new ATOM 0 HA THR A 27 -0.338 3.509 -6.117 1.00 0.26 H new ATOM 0 HB THR A 27 -1.712 5.113 -4.023 1.00 0.35 H new ATOM 0 HG1 THR A 27 -1.998 5.927 -6.079 1.00 0.44 H new ATOM 0 HG21 THR A 27 0.317 6.510 -3.758 1.00 0.39 H new ATOM 0 HG22 THR A 27 0.561 4.855 -3.152 1.00 0.39 H new ATOM 0 HG23 THR A 27 1.238 5.334 -4.726 1.00 0.39 H new ATOM 380 N CYS A 28 -0.689 2.434 -3.017 1.00 0.25 N ATOM 381 CA CYS A 28 -0.175 1.468 -2.075 1.00 0.28 C ATOM 382 C CYS A 28 0.060 0.147 -2.765 1.00 0.23 C ATOM 383 O CYS A 28 1.118 -0.433 -2.577 1.00 0.22 O ATOM 384 CB CYS A 28 -1.131 1.357 -0.898 1.00 0.32 C ATOM 385 SG CYS A 28 -0.818 0.075 0.337 1.00 1.88 S ATOM 0 H CYS A 28 -1.522 2.927 -2.694 1.00 0.25 H new ATOM 0 HA CYS A 28 0.789 1.793 -1.685 1.00 0.28 H new ATOM 0 HB2 CYS A 28 -1.141 2.319 -0.385 1.00 0.32 H new ATOM 0 HB3 CYS A 28 -2.133 1.198 -1.296 1.00 0.32 H new ATOM 390 N ILE A 29 -0.853 -0.301 -3.625 1.00 0.23 N ATOM 391 CA ILE A 29 -0.674 -1.552 -4.307 1.00 0.23 C ATOM 392 C ILE A 29 0.567 -1.486 -5.170 1.00 0.25 C ATOM 393 O ILE A 29 1.469 -2.296 -4.990 1.00 0.31 O ATOM 394 CB ILE A 29 -1.916 -1.990 -5.087 1.00 0.26 C ATOM 395 CG1 ILE A 29 -3.021 -2.506 -4.153 1.00 0.31 C ATOM 396 CG2 ILE A 29 -1.524 -3.085 -6.083 1.00 0.27 C ATOM 397 CD1 ILE A 29 -2.635 -3.766 -3.374 1.00 0.28 C ATOM 0 H ILE A 29 -1.716 0.191 -3.856 1.00 0.23 H new ATOM 0 HA ILE A 29 -0.531 -2.330 -3.558 1.00 0.23 H new ATOM 0 HB ILE A 29 -2.311 -1.123 -5.617 1.00 0.26 H new ATOM 0 HG12 ILE A 29 -3.282 -1.719 -3.446 1.00 0.31 H new ATOM 0 HG13 ILE A 29 -3.914 -2.714 -4.743 1.00 0.31 H new ATOM 0 HG21 ILE A 29 -2.405 -3.401 -6.642 1.00 0.27 H new ATOM 0 HG22 ILE A 29 -0.776 -2.697 -6.774 1.00 0.27 H new ATOM 0 HG23 ILE A 29 -1.112 -3.937 -5.543 1.00 0.27 H new ATOM 0 HD11 ILE A 29 -3.466 -4.069 -2.737 1.00 0.28 H new ATOM 0 HD12 ILE A 29 -2.402 -4.569 -4.073 1.00 0.28 H new ATOM 0 HD13 ILE A 29 -1.761 -3.558 -2.756 1.00 0.28 H new ATOM 409 N GLY A 30 0.605 -0.526 -6.086 1.00 0.25 N ATOM 410 CA GLY A 30 1.724 -0.273 -6.967 1.00 0.30 C ATOM 411 C GLY A 30 3.020 -0.440 -6.194 1.00 0.42 C ATOM 412 O GLY A 30 3.864 -1.241 -6.578 1.00 0.84 O ATOM 0 H GLY A 30 -0.173 0.117 -6.236 1.00 0.25 H new ATOM 0 HA2 GLY A 30 1.700 -0.962 -7.811 1.00 0.30 H new ATOM 0 HA3 GLY A 30 1.659 0.735 -7.376 1.00 0.30 H new ATOM 416 N ILE A 31 3.149 0.261 -5.075 1.00 0.26 N ATOM 417 CA ILE A 31 4.363 0.220 -4.275 1.00 0.32 C ATOM 418 C ILE A 31 4.559 -1.179 -3.689 1.00 0.33 C ATOM 419 O ILE A 31 5.568 -1.833 -3.927 1.00 0.45 O ATOM 420 CB ILE A 31 4.276 1.311 -3.194 1.00 0.35 C ATOM 421 CG1 ILE A 31 4.717 2.636 -3.829 1.00 0.41 C ATOM 422 CG2 ILE A 31 5.195 1.000 -2.005 1.00 0.43 C ATOM 423 CD1 ILE A 31 4.276 3.853 -3.020 1.00 0.48 C ATOM 0 H ILE A 31 2.421 0.869 -4.700 1.00 0.26 H new ATOM 0 HA ILE A 31 5.239 0.424 -4.890 1.00 0.32 H new ATOM 0 HB ILE A 31 3.252 1.363 -2.823 1.00 0.35 H new ATOM 0 HG12 ILE A 31 5.803 2.644 -3.927 1.00 0.41 H new ATOM 0 HG13 ILE A 31 4.306 2.706 -4.836 1.00 0.41 H new ATOM 0 HG21 ILE A 31 5.108 1.792 -1.261 1.00 0.43 H new ATOM 0 HG22 ILE A 31 4.904 0.049 -1.559 1.00 0.43 H new ATOM 0 HG23 ILE A 31 6.227 0.938 -2.349 1.00 0.43 H new ATOM 0 HD11 ILE A 31 4.615 4.762 -3.516 1.00 0.48 H new ATOM 0 HD12 ILE A 31 3.189 3.865 -2.944 1.00 0.48 H new ATOM 0 HD13 ILE A 31 4.709 3.802 -2.021 1.00 0.48 H new ATOM 435 N THR A 32 3.611 -1.631 -2.878 1.00 0.26 N ATOM 436 CA THR A 32 3.758 -2.834 -2.077 1.00 0.26 C ATOM 437 C THR A 32 4.062 -4.049 -2.931 1.00 0.29 C ATOM 438 O THR A 32 4.928 -4.857 -2.600 1.00 0.43 O ATOM 439 CB THR A 32 2.488 -3.059 -1.265 1.00 0.28 C ATOM 440 OG1 THR A 32 1.373 -3.082 -2.121 1.00 0.33 O ATOM 441 CG2 THR A 32 2.297 -1.939 -0.245 1.00 0.34 C ATOM 0 H THR A 32 2.711 -1.167 -2.758 1.00 0.26 H new ATOM 0 HA THR A 32 4.605 -2.694 -1.405 1.00 0.26 H new ATOM 0 HB THR A 32 2.582 -4.011 -0.743 1.00 0.28 H new ATOM 0 HG1 THR A 32 1.076 -2.165 -2.296 1.00 0.33 H new ATOM 0 HG21 THR A 32 1.385 -2.117 0.325 1.00 0.34 H new ATOM 0 HG22 THR A 32 3.150 -1.915 0.433 1.00 0.34 H new ATOM 0 HG23 THR A 32 2.219 -0.984 -0.764 1.00 0.34 H new ATOM 449 N THR A 33 3.315 -4.185 -4.017 1.00 0.28 N ATOM 450 CA THR A 33 3.442 -5.307 -4.903 1.00 0.33 C ATOM 451 C THR A 33 4.693 -5.154 -5.776 1.00 0.44 C ATOM 452 O THR A 33 5.006 -6.102 -6.500 1.00 0.63 O ATOM 453 CB THR A 33 2.138 -5.508 -5.696 1.00 0.26 C ATOM 454 OG1 THR A 33 1.916 -4.472 -6.627 1.00 0.27 O ATOM 455 CG2 THR A 33 0.924 -5.633 -4.789 1.00 0.31 C ATOM 0 H THR A 33 2.604 -3.511 -4.300 1.00 0.28 H new ATOM 0 HA THR A 33 3.588 -6.224 -4.332 1.00 0.33 H new ATOM 0 HB THR A 33 2.268 -6.445 -6.237 1.00 0.26 H new ATOM 0 HG1 THR A 33 1.757 -3.631 -6.149 1.00 0.27 H new ATOM 0 HG21 THR A 33 0.029 -5.773 -5.396 1.00 0.31 H new ATOM 0 HG22 THR A 33 1.051 -6.489 -4.127 1.00 0.31 H new ATOM 0 HG23 THR A 33 0.820 -4.726 -4.193 1.00 0.31 H new ATOM 463 N ASP A 34 5.396 -4.003 -5.769 1.00 0.41 N ATOM 464 CA ASP A 34 6.548 -3.857 -6.674 1.00 0.56 C ATOM 465 C ASP A 34 7.822 -4.411 -6.030 1.00 0.32 C ATOM 466 O ASP A 34 7.978 -4.334 -4.812 1.00 0.39 O ATOM 467 CB ASP A 34 6.705 -2.456 -7.302 1.00 1.17 C ATOM 468 CG ASP A 34 7.400 -1.381 -6.498 1.00 1.26 C ATOM 469 OD1 ASP A 34 8.374 -1.697 -5.798 1.00 2.28 O ATOM 470 OD2 ASP A 34 7.064 -0.191 -6.713 1.00 2.59 O ATOM 0 H ASP A 34 5.198 -3.197 -5.176 1.00 0.41 H new ATOM 0 HA ASP A 34 6.338 -4.477 -7.546 1.00 0.56 H new ATOM 0 HB2 ASP A 34 7.248 -2.572 -8.240 1.00 1.17 H new ATOM 0 HB3 ASP A 34 5.709 -2.091 -7.553 1.00 1.17 H new ATOM 475 N PRO A 35 8.720 -5.034 -6.810 1.00 0.52 N ATOM 476 CA PRO A 35 9.983 -5.547 -6.298 1.00 0.76 C ATOM 477 C PRO A 35 10.980 -4.430 -5.993 1.00 0.86 C ATOM 478 O PRO A 35 12.016 -4.697 -5.385 1.00 1.32 O ATOM 479 CB PRO A 35 10.515 -6.479 -7.388 1.00 0.94 C ATOM 480 CG PRO A 35 9.926 -5.899 -8.673 1.00 0.92 C ATOM 481 CD PRO A 35 8.573 -5.349 -8.224 1.00 0.75 C ATOM 0 HA PRO A 35 9.837 -6.066 -5.351 1.00 0.76 H new ATOM 0 HB2 PRO A 35 11.605 -6.486 -7.413 1.00 0.94 H new ATOM 0 HB3 PRO A 35 10.194 -7.508 -7.228 1.00 0.94 H new ATOM 0 HG2 PRO A 35 10.560 -5.116 -9.088 1.00 0.92 H new ATOM 0 HG3 PRO A 35 9.814 -6.661 -9.444 1.00 0.92 H new ATOM 0 HD2 PRO A 35 8.303 -4.461 -8.796 1.00 0.75 H new ATOM 0 HD3 PRO A 35 7.782 -6.082 -8.381 1.00 0.75 H new ATOM 489 N GLU A 36 10.684 -3.194 -6.396 1.00 0.79 N ATOM 490 CA GLU A 36 11.550 -2.057 -6.184 1.00 1.22 C ATOM 491 C GLU A 36 11.522 -1.628 -4.725 1.00 1.14 C ATOM 492 O GLU A 36 12.484 -1.081 -4.194 1.00 1.28 O ATOM 493 CB GLU A 36 11.103 -0.936 -7.129 1.00 1.56 C ATOM 494 CG GLU A 36 12.259 -0.020 -7.507 1.00 2.30 C ATOM 495 CD GLU A 36 11.715 1.255 -8.093 1.00 2.80 C ATOM 496 OE1 GLU A 36 11.303 1.247 -9.267 1.00 3.39 O ATOM 497 OE2 GLU A 36 11.687 2.246 -7.335 1.00 3.58 O ATOM 0 H GLU A 36 9.820 -2.962 -6.886 1.00 0.79 H new ATOM 0 HA GLU A 36 12.585 -2.315 -6.407 1.00 1.22 H new ATOM 0 HB2 GLU A 36 10.674 -1.371 -8.032 1.00 1.56 H new ATOM 0 HB3 GLU A 36 10.317 -0.351 -6.652 1.00 1.56 H new ATOM 0 HG2 GLU A 36 12.865 0.200 -6.628 1.00 2.30 H new ATOM 0 HG3 GLU A 36 12.910 -0.516 -8.227 1.00 2.30 H new ATOM 504 N CYS A 37 10.397 -1.903 -4.092 1.00 1.12 N ATOM 505 CA CYS A 37 10.108 -1.656 -2.695 1.00 1.09 C ATOM 506 C CYS A 37 11.242 -2.169 -1.813 1.00 1.23 C ATOM 507 O CYS A 37 11.325 -3.363 -1.529 1.00 1.43 O ATOM 508 CB CYS A 37 8.791 -2.301 -2.249 1.00 1.06 C ATOM 509 SG CYS A 37 8.683 -2.004 -0.469 1.00 1.61 S ATOM 0 H CYS A 37 9.609 -2.334 -4.575 1.00 1.12 H new ATOM 0 HA CYS A 37 10.010 -0.576 -2.584 1.00 1.09 H new ATOM 0 HB2 CYS A 37 7.942 -1.861 -2.772 1.00 1.06 H new ATOM 0 HB3 CYS A 37 8.783 -3.368 -2.470 1.00 1.06 H new ATOM 514 N GLY A 38 12.115 -1.274 -1.367 1.00 1.40 N ATOM 515 CA GLY A 38 13.187 -1.603 -0.445 1.00 1.64 C ATOM 516 C GLY A 38 14.507 -1.888 -1.150 1.00 2.07 C ATOM 517 O GLY A 38 15.540 -1.992 -0.484 1.00 2.94 O ATOM 0 H GLY A 38 12.096 -0.291 -1.640 1.00 1.40 H new ATOM 0 HA2 GLY A 38 13.325 -0.778 0.254 1.00 1.64 H new ATOM 0 HA3 GLY A 38 12.899 -2.474 0.143 1.00 1.64 H new ATOM 521 N LEU A 39 14.488 -1.993 -2.478 1.00 1.85 N ATOM 522 CA LEU A 39 15.675 -1.960 -3.311 1.00 2.81 C ATOM 523 C LEU A 39 16.283 -0.558 -3.153 1.00 3.78 C ATOM 524 O LEU A 39 15.511 0.410 -3.183 1.00 3.94 O ATOM 525 CB LEU A 39 15.239 -2.243 -4.761 1.00 2.77 C ATOM 526 CG LEU A 39 16.322 -2.815 -5.685 1.00 3.74 C ATOM 527 CD1 LEU A 39 16.708 -4.247 -5.284 1.00 3.24 C ATOM 528 CD2 LEU A 39 15.764 -2.844 -7.114 1.00 4.97 C ATOM 0 H LEU A 39 13.625 -2.106 -3.010 1.00 1.85 H new ATOM 0 HA LEU A 39 16.420 -2.705 -3.032 1.00 2.81 H new ATOM 0 HB2 LEU A 39 14.402 -2.940 -4.739 1.00 2.77 H new ATOM 0 HB3 LEU A 39 14.869 -1.315 -5.197 1.00 2.77 H new ATOM 0 HG LEU A 39 17.210 -2.187 -5.611 1.00 3.74 H new ATOM 0 HD11 LEU A 39 17.477 -4.619 -5.960 1.00 3.24 H new ATOM 0 HD12 LEU A 39 17.091 -4.248 -4.263 1.00 3.24 H new ATOM 0 HD13 LEU A 39 15.830 -4.891 -5.343 1.00 3.24 H new ATOM 0 HD21 LEU A 39 16.517 -3.248 -7.791 1.00 4.97 H new ATOM 0 HD22 LEU A 39 14.874 -3.473 -7.145 1.00 4.97 H new ATOM 0 HD23 LEU A 39 15.503 -1.832 -7.423 1.00 4.97 H new ATOM 540 N PRO A 40 17.596 -0.433 -2.900 1.00 4.80 N ATOM 541 CA PRO A 40 18.230 0.850 -2.644 1.00 5.90 C ATOM 542 C PRO A 40 18.197 1.745 -3.882 1.00 7.04 C ATOM 543 O PRO A 40 18.214 2.961 -3.711 1.00 8.10 O ATOM 544 CB PRO A 40 19.662 0.532 -2.211 1.00 6.74 C ATOM 545 CG PRO A 40 19.941 -0.810 -2.885 1.00 6.73 C ATOM 546 CD PRO A 40 18.577 -1.503 -2.853 1.00 5.33 C ATOM 547 OXT PRO A 40 17.901 1.251 -4.966 1.00 7.32 O ATOM 0 HA PRO A 40 17.703 1.406 -1.869 1.00 5.90 H new ATOM 0 HB2 PRO A 40 20.362 1.301 -2.539 1.00 6.74 H new ATOM 0 HB3 PRO A 40 19.749 0.464 -1.127 1.00 6.74 H new ATOM 0 HG2 PRO A 40 20.304 -0.681 -3.905 1.00 6.73 H new ATOM 0 HG3 PRO A 40 20.697 -1.382 -2.347 1.00 6.73 H new ATOM 0 HD2 PRO A 40 18.461 -2.179 -3.700 1.00 5.33 H new ATOM 0 HD3 PRO A 40 18.462 -2.101 -1.949 1.00 5.33 H new TER 555 PRO A 40