USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 474 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 27 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 14 CYS SG : rot -116:sc= -6.62! USER MOD Set 2.2: A 23 CYS SG : rot -6:sc= -2.42! USER MOD Single : A 1 GLY N :NH3+ -162:sc= 0.00391 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0915 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= 0 (180deg=-0.133) USER MOD Single : A 7 THR OG1 : rot 63:sc= 0.0337 USER MOD Single : A 8 THR OG1 : rot 71:sc= 0.351 USER MOD Single : A 9 MET CE :methyl 136:sc= -0.0333 (180deg=-0.589) USER MOD Single : A 11 GLN : amide:sc= -1.78 K(o=-1.8,f=-0.025) USER MOD Single : A 16 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-0.74) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -156:sc= -0.178 (180deg=-0.935) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.37 USER MOD Single : A 25 LYS NZ :NH3+ -146:sc= 0.182 (180deg=-0.00118) USER MOD Single : A 26 CYS SG : rot -90:sc= -3.52! USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.263 K(o=-0.26,f=-4.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 142:sc= 1.23 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 162:sc= -0.0877 (180deg=-0.575) USER MOD Single : A 70 THR OG1 : rot 93:sc= 0.649 USER MOD Single : A 71 GLN : amide:sc= 0.629 K(o=0.63,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.751 -9.107 0.829 1.00100.00 N ATOM 2 CA GLY A 1 -14.331 -8.698 -0.529 1.00100.00 C ATOM 3 C GLY A 1 -13.940 -9.913 -1.303 1.00100.00 C ATOM 4 O GLY A 1 -14.638 -10.928 -1.278 1.00100.00 O ATOM 0 H1 GLY A 1 -15.302 -8.342 1.267 1.00100.00 H new ATOM 0 H2 GLY A 1 -15.337 -9.964 0.768 1.00100.00 H new ATOM 0 H3 GLY A 1 -13.910 -9.303 1.408 1.00100.00 H new ATOM 0 HA2 GLY A 1 -15.144 -8.176 -1.033 1.00100.00 H new ATOM 0 HA3 GLY A 1 -13.493 -8.003 -0.471 1.00100.00 H new ATOM 10 N SER A 2 -12.800 -9.808 -2.023 1.00100.00 N ATOM 11 CA SER A 2 -12.275 -10.893 -2.810 1.00100.00 C ATOM 12 C SER A 2 -11.548 -11.842 -1.888 1.00100.00 C ATOM 13 O SER A 2 -11.286 -11.521 -0.724 1.00100.00 O ATOM 14 CB SER A 2 -11.328 -10.421 -3.938 1.00100.00 C ATOM 15 OG SER A 2 -10.997 -11.500 -4.783 1.00100.00 O ATOM 0 H SER A 2 -12.235 -8.960 -2.060 1.00100.00 H new ATOM 0 HA SER A 2 -13.113 -11.387 -3.302 1.00100.00 H new ATOM 0 HB2 SER A 2 -11.806 -9.631 -4.517 1.00100.00 H new ATOM 0 HB3 SER A 2 -10.421 -9.996 -3.507 1.00100.00 H new ATOM 0 HG SER A 2 -10.399 -11.188 -5.493 1.00100.00 H new ATOM 21 N THR A 3 -11.221 -13.057 -2.399 1.00100.00 N ATOM 22 CA THR A 3 -10.528 -14.065 -1.636 1.00100.00 C ATOM 23 C THR A 3 -9.060 -13.720 -1.728 1.00100.00 C ATOM 24 O THR A 3 -8.268 -14.329 -2.454 1.00100.00 O ATOM 25 CB THR A 3 -10.816 -15.470 -2.128 1.00100.00 C ATOM 26 OG1 THR A 3 -12.209 -15.688 -2.122 1.00100.00 O ATOM 27 CG2 THR A 3 -10.148 -16.501 -1.219 1.00100.00 C ATOM 0 H THR A 3 -11.441 -13.341 -3.354 1.00100.00 H new ATOM 0 HA THR A 3 -10.869 -14.066 -0.601 1.00100.00 H new ATOM 0 HB THR A 3 -10.421 -15.577 -3.138 1.00100.00 H new ATOM 0 HG1 THR A 3 -12.400 -16.595 -2.441 1.00100.00 H new ATOM 0 HG21 THR A 3 -10.365 -17.504 -1.586 1.00100.00 H new ATOM 0 HG22 THR A 3 -9.070 -16.340 -1.217 1.00100.00 H new ATOM 0 HG23 THR A 3 -10.532 -16.395 -0.205 1.00100.00 H new ATOM 35 N ALA A 4 -8.708 -12.656 -0.987 1.00100.00 N ATOM 36 CA ALA A 4 -7.387 -12.117 -0.887 1.00100.00 C ATOM 37 C ALA A 4 -7.222 -11.708 0.542 1.00100.00 C ATOM 38 O ALA A 4 -8.199 -11.482 1.266 1.00100.00 O ATOM 39 CB ALA A 4 -7.179 -10.866 -1.764 1.00100.00 C ATOM 0 H ALA A 4 -9.385 -12.141 -0.424 1.00100.00 H new ATOM 0 HA ALA A 4 -6.669 -12.866 -1.222 1.00100.00 H new ATOM 0 HB1 ALA A 4 -6.158 -10.504 -1.645 1.00100.00 H new ATOM 0 HB2 ALA A 4 -7.354 -11.121 -2.809 1.00100.00 H new ATOM 0 HB3 ALA A 4 -7.878 -10.087 -1.459 1.00100.00 H new ATOM 45 N MET A 5 -5.948 -11.608 0.978 1.00100.00 N ATOM 46 CA MET A 5 -5.621 -11.228 2.326 1.00100.00 C ATOM 47 C MET A 5 -6.085 -9.831 2.624 1.00100.00 C ATOM 48 O MET A 5 -6.176 -8.992 1.727 1.00100.00 O ATOM 49 CB MET A 5 -4.117 -11.356 2.667 1.00100.00 C ATOM 50 CG MET A 5 -3.327 -10.344 1.843 1.00100.00 C ATOM 51 SD MET A 5 -1.533 -10.420 2.057 1.00100.00 S ATOM 52 CE MET A 5 -1.211 -11.953 1.150 1.00100.00 C ATOM 0 H MET A 5 -5.135 -11.793 0.390 1.00100.00 H new ATOM 0 HA MET A 5 -6.152 -11.939 2.958 1.00100.00 H new ATOM 0 HB2 MET A 5 -3.957 -11.181 3.731 1.00100.00 H new ATOM 0 HB3 MET A 5 -3.769 -12.367 2.455 1.00100.00 H new ATOM 0 HG2 MET A 5 -3.559 -10.496 0.789 1.00100.00 H new ATOM 0 HG3 MET A 5 -3.667 -9.342 2.103 1.00100.00 H new ATOM 0 HE1 MET A 5 -0.754 -12.682 1.819 1.00100.00 H new ATOM 0 HE2 MET A 5 -2.149 -12.352 0.765 1.00100.00 H new ATOM 0 HE3 MET A 5 -0.535 -11.749 0.319 1.00100.00 H new ATOM 62 N ALA A 6 -6.628 -9.668 3.850 1.00100.00 N ATOM 63 CA ALA A 6 -7.159 -8.438 4.380 1.00100.00 C ATOM 64 C ALA A 6 -8.285 -7.864 3.553 1.00100.00 C ATOM 65 O ALA A 6 -8.450 -6.644 3.465 1.00100.00 O ATOM 66 CB ALA A 6 -6.054 -7.378 4.625 1.00100.00 C ATOM 0 H ALA A 6 -6.701 -10.440 4.512 1.00100.00 H new ATOM 0 HA ALA A 6 -7.587 -8.706 5.346 1.00100.00 H new ATOM 0 HB1 ALA A 6 -6.504 -6.469 5.024 1.00100.00 H new ATOM 0 HB2 ALA A 6 -5.328 -7.767 5.339 1.00100.00 H new ATOM 0 HB3 ALA A 6 -5.552 -7.151 3.684 1.00100.00 H new ATOM 72 N THR A 7 -9.102 -8.769 2.947 1.00100.00 N ATOM 73 CA THR A 7 -10.252 -8.477 2.122 1.00100.00 C ATOM 74 C THR A 7 -9.979 -7.470 1.034 1.00100.00 C ATOM 75 O THR A 7 -10.712 -6.491 0.871 1.00100.00 O ATOM 76 CB THR A 7 -11.530 -8.178 2.893 1.00100.00 C ATOM 77 OG1 THR A 7 -11.356 -7.025 3.686 1.00100.00 O ATOM 78 CG2 THR A 7 -11.894 -9.363 3.787 1.00100.00 C ATOM 0 H THR A 7 -8.945 -9.772 3.042 1.00100.00 H new ATOM 0 HA THR A 7 -10.448 -9.422 1.615 1.00100.00 H new ATOM 0 HB THR A 7 -12.336 -8.007 2.180 1.00100.00 H new ATOM 0 HG1 THR A 7 -11.193 -6.251 3.107 1.00100.00 H new ATOM 0 HG21 THR A 7 -12.810 -9.138 4.334 1.00100.00 H new ATOM 0 HG22 THR A 7 -12.047 -10.250 3.172 1.00100.00 H new ATOM 0 HG23 THR A 7 -11.085 -9.547 4.494 1.00100.00 H new ATOM 86 N THR A 8 -8.878 -7.688 0.279 1.00100.00 N ATOM 87 CA THR A 8 -8.501 -6.800 -0.795 1.00100.00 C ATOM 88 C THR A 8 -9.486 -6.981 -1.932 1.00100.00 C ATOM 89 O THR A 8 -9.822 -8.102 -2.317 1.00100.00 O ATOM 90 CB THR A 8 -7.076 -7.037 -1.265 1.00100.00 C ATOM 91 OG1 THR A 8 -6.205 -6.989 -0.163 1.00100.00 O ATOM 92 CG2 THR A 8 -6.627 -5.995 -2.284 1.00100.00 C ATOM 0 H THR A 8 -8.247 -8.479 0.410 1.00100.00 H new ATOM 0 HA THR A 8 -8.532 -5.773 -0.431 1.00100.00 H new ATOM 0 HB THR A 8 -7.049 -8.017 -1.742 1.00100.00 H new ATOM 0 HG1 THR A 8 -6.340 -7.783 0.396 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.602 -6.205 -2.591 1.00100.00 H new ATOM 0 HG22 THR A 8 -7.282 -6.032 -3.155 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.675 -5.003 -1.835 1.00100.00 H new ATOM 100 N MET A 9 -9.986 -5.838 -2.460 1.00100.00 N ATOM 101 CA MET A 9 -10.929 -5.777 -3.553 1.00100.00 C ATOM 102 C MET A 9 -10.229 -5.669 -4.890 1.00100.00 C ATOM 103 O MET A 9 -10.878 -5.744 -5.936 1.00100.00 O ATOM 104 CB MET A 9 -11.877 -4.565 -3.444 1.00100.00 C ATOM 105 CG MET A 9 -13.042 -4.839 -2.496 1.00100.00 C ATOM 106 SD MET A 9 -12.606 -5.049 -0.754 1.00100.00 S ATOM 107 CE MET A 9 -11.998 -3.383 -0.393 1.00100.00 C ATOM 0 H MET A 9 -9.723 -4.916 -2.111 1.00100.00 H new ATOM 0 HA MET A 9 -11.499 -6.704 -3.489 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.319 -3.697 -3.092 1.00100.00 H new ATOM 0 HB3 MET A 9 -12.264 -4.316 -4.432 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.753 -4.016 -2.577 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.556 -5.739 -2.833 1.00100.00 H new ATOM 0 HE1 MET A 9 -12.396 -3.050 0.566 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.909 -3.395 -0.350 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.323 -2.699 -1.177 1.00100.00 H new ATOM 117 N GLU A 10 -8.872 -5.643 -4.874 1.00100.00 N ATOM 118 CA GLU A 10 -7.979 -5.537 -6.002 1.00100.00 C ATOM 119 C GLU A 10 -8.203 -4.291 -6.823 1.00100.00 C ATOM 120 O GLU A 10 -8.068 -4.283 -8.049 1.00100.00 O ATOM 121 CB GLU A 10 -7.938 -6.827 -6.861 1.00100.00 C ATOM 122 CG GLU A 10 -7.597 -8.022 -5.969 1.00100.00 C ATOM 123 CD GLU A 10 -7.514 -9.320 -6.764 1.00100.00 C ATOM 124 OE1 GLU A 10 -8.235 -9.418 -7.781 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -6.735 -10.196 -6.333 1.00100.00 O ATOM 0 H GLU A 10 -8.359 -5.701 -3.995 1.00100.00 H new ATOM 0 HA GLU A 10 -6.981 -5.430 -5.576 1.00100.00 H new ATOM 0 HB2 GLU A 10 -8.901 -6.985 -7.346 1.00100.00 H new ATOM 0 HB3 GLU A 10 -7.195 -6.726 -7.652 1.00100.00 H new ATOM 0 HG2 GLU A 10 -6.646 -7.842 -5.468 1.00100.00 H new ATOM 0 HG3 GLU A 10 -8.353 -8.121 -5.190 1.00100.00 H new ATOM 132 N GLN A 11 -8.540 -3.187 -6.117 1.00100.00 N ATOM 133 CA GLN A 11 -8.764 -1.901 -6.719 1.00100.00 C ATOM 134 C GLN A 11 -7.823 -0.869 -6.132 1.00100.00 C ATOM 135 O GLN A 11 -8.120 0.327 -6.137 1.00100.00 O ATOM 136 CB GLN A 11 -10.246 -1.437 -6.684 1.00100.00 C ATOM 137 CG GLN A 11 -10.819 -1.431 -5.272 1.00100.00 C ATOM 138 CD GLN A 11 -12.263 -0.943 -5.275 1.00100.00 C ATOM 139 OE1 GLN A 11 -12.549 0.149 -5.756 1.00100.00 O ATOM 140 NE2 GLN A 11 -13.174 -1.755 -4.732 1.00100.00 N ATOM 0 H GLN A 11 -8.659 -3.190 -5.104 1.00100.00 H new ATOM 0 HA GLN A 11 -8.537 -2.010 -7.780 1.00100.00 H new ATOM 0 HB2 GLN A 11 -10.321 -0.436 -7.108 1.00100.00 H new ATOM 0 HB3 GLN A 11 -10.845 -2.095 -7.314 1.00100.00 H new ATOM 0 HG2 GLN A 11 -10.771 -2.435 -4.851 1.00100.00 H new ATOM 0 HG3 GLN A 11 -10.215 -0.788 -4.632 1.00100.00 H new ATOM 0 HE21 GLN A 11 -12.889 -2.654 -4.344 1.00100.00 H new ATOM 0 HE22 GLN A 11 -14.155 -1.476 -4.705 1.00100.00 H new ATOM 149 N GLU A 12 -6.645 -1.330 -5.629 1.00100.00 N ATOM 150 CA GLU A 12 -5.597 -0.524 -5.041 1.00100.00 C ATOM 151 C GLU A 12 -6.025 0.401 -3.928 1.00100.00 C ATOM 152 O GLU A 12 -5.782 1.611 -3.962 1.00100.00 O ATOM 153 CB GLU A 12 -4.736 0.205 -6.102 1.00100.00 C ATOM 154 CG GLU A 12 -4.041 -0.797 -7.022 1.00100.00 C ATOM 155 CD GLU A 12 -3.133 -0.100 -8.030 1.00100.00 C ATOM 156 OE1 GLU A 12 -3.080 1.149 -7.996 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -2.502 -0.836 -8.819 1.00100.00 O ATOM 0 H GLU A 12 -6.413 -2.323 -5.634 1.00100.00 H new ATOM 0 HA GLU A 12 -4.965 -1.261 -4.546 1.00100.00 H new ATOM 0 HB2 GLU A 12 -5.366 0.871 -6.692 1.00100.00 H new ATOM 0 HB3 GLU A 12 -3.991 0.827 -5.606 1.00100.00 H new ATOM 0 HG2 GLU A 12 -3.454 -1.494 -6.424 1.00100.00 H new ATOM 0 HG3 GLU A 12 -4.790 -1.385 -7.552 1.00100.00 H new ATOM 164 N ILE A 13 -6.709 -0.180 -2.913 1.00100.00 N ATOM 165 CA ILE A 13 -7.185 0.591 -1.794 1.00100.00 C ATOM 166 C ILE A 13 -6.356 0.367 -0.557 1.00100.00 C ATOM 167 O ILE A 13 -6.183 -0.755 -0.079 1.00100.00 O ATOM 168 CB ILE A 13 -8.666 0.387 -1.461 1.00100.00 C ATOM 169 CG1 ILE A 13 -9.063 -1.052 -1.089 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.481 0.895 -2.648 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.784 -2.111 -2.159 1.00100.00 C ATOM 0 H ILE A 13 -6.930 -1.175 -2.868 1.00100.00 H new ATOM 0 HA ILE A 13 -7.077 1.624 -2.125 1.00100.00 H new ATOM 0 HB ILE A 13 -8.877 0.953 -0.554 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.533 -1.332 -0.179 1.00100.00 H new ATOM 0 HG13 ILE A 13 -10.128 -1.068 -0.856 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.543 0.764 -2.443 1.00100.00 H new ATOM 0 HG22 ILE A 13 -9.270 1.952 -2.808 1.00100.00 H new ATOM 0 HG23 ILE A 13 -9.212 0.332 -3.542 1.00100.00 H new ATOM 0 HD11 ILE A 13 -9.101 -3.088 -1.795 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.336 -1.865 -3.067 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.717 -2.134 -2.378 1.00100.00 H new ATOM 183 N CYS A 14 -5.774 1.483 -0.077 1.00100.00 N ATOM 184 CA CYS A 14 -4.951 1.600 1.104 1.00100.00 C ATOM 185 C CYS A 14 -4.810 3.061 1.428 1.00100.00 C ATOM 186 O CYS A 14 -5.360 3.920 0.732 1.00100.00 O ATOM 187 CB CYS A 14 -3.523 1.027 1.008 1.00100.00 C ATOM 188 SG CYS A 14 -3.603 -0.760 0.800 1.00100.00 S ATOM 0 H CYS A 14 -5.885 2.380 -0.550 1.00100.00 H new ATOM 0 HA CYS A 14 -5.464 1.008 1.862 1.00100.00 H new ATOM 0 HB2 CYS A 14 -2.995 1.478 0.168 1.00100.00 H new ATOM 0 HB3 CYS A 14 -2.960 1.274 1.908 1.00100.00 H new ATOM 0 HG CYS A 14 -3.055 -1.341 1.826 1.00100.00 H new ATOM 193 N ALA A 15 -4.103 3.372 2.548 1.00100.00 N ATOM 194 CA ALA A 15 -3.810 4.728 2.960 1.00100.00 C ATOM 195 C ALA A 15 -2.966 5.330 1.855 1.00100.00 C ATOM 196 O ALA A 15 -3.180 6.473 1.448 1.00100.00 O ATOM 197 CB ALA A 15 -2.994 4.787 4.267 1.00100.00 C ATOM 0 H ALA A 15 -3.727 2.665 3.180 1.00100.00 H new ATOM 0 HA ALA A 15 -4.746 5.259 3.136 1.00100.00 H new ATOM 0 HB1 ALA A 15 -2.802 5.827 4.530 1.00100.00 H new ATOM 0 HB2 ALA A 15 -3.556 4.308 5.069 1.00100.00 H new ATOM 0 HB3 ALA A 15 -2.046 4.268 4.128 1.00100.00 H new ATOM 203 N HIS A 16 -1.991 4.531 1.351 1.00100.00 N ATOM 204 CA HIS A 16 -1.121 4.883 0.263 1.00100.00 C ATOM 205 C HIS A 16 -1.744 4.365 -1.021 1.00100.00 C ATOM 206 O HIS A 16 -2.874 3.873 -1.028 1.00100.00 O ATOM 207 CB HIS A 16 0.344 4.446 0.476 1.00100.00 C ATOM 208 CG HIS A 16 0.955 5.133 1.664 1.00100.00 C ATOM 209 ND1 HIS A 16 1.519 6.387 1.674 1.00100.00 N ATOM 210 CD2 HIS A 16 0.997 4.647 2.940 1.00100.00 C ATOM 211 CE1 HIS A 16 1.905 6.641 2.938 1.00100.00 C ATOM 212 NE2 HIS A 16 1.610 5.611 3.747 1.00100.00 N ATOM 0 H HIS A 16 -1.805 3.599 1.722 1.00100.00 H new ATOM 0 HA HIS A 16 -1.038 5.968 0.201 1.00100.00 H new ATOM 0 HB2 HIS A 16 0.386 3.366 0.617 1.00100.00 H new ATOM 0 HB3 HIS A 16 0.926 4.674 -0.417 1.00100.00 H new ATOM 0 HD1 HIS A 16 1.625 7.009 0.873 1.00100.00 H new ATOM 0 HD2 HIS A 16 0.623 3.688 3.268 1.00100.00 H new ATOM 0 HE1 HIS A 16 2.388 7.552 3.259 1.00100.00 H new ATOM 220 N SER A 17 -1.021 4.488 -2.154 1.00100.00 N ATOM 221 CA SER A 17 -1.487 4.108 -3.461 1.00100.00 C ATOM 222 C SER A 17 -1.870 2.679 -3.745 1.00100.00 C ATOM 223 O SER A 17 -2.898 2.458 -4.384 1.00100.00 O ATOM 224 CB SER A 17 -0.481 4.546 -4.549 1.00100.00 C ATOM 225 OG SER A 17 0.753 3.890 -4.354 1.00100.00 O ATOM 0 H SER A 17 -0.074 4.867 -2.162 1.00100.00 H new ATOM 0 HA SER A 17 -2.439 4.638 -3.482 1.00100.00 H new ATOM 0 HB2 SER A 17 -0.876 4.311 -5.537 1.00100.00 H new ATOM 0 HB3 SER A 17 -0.339 5.626 -4.511 1.00100.00 H new ATOM 0 HG SER A 17 1.386 4.170 -5.048 1.00100.00 H new ATOM 231 N MET A 18 -1.075 1.692 -3.280 1.00100.00 N ATOM 232 CA MET A 18 -1.324 0.295 -3.561 1.00100.00 C ATOM 233 C MET A 18 -2.300 -0.444 -2.675 1.00100.00 C ATOM 234 O MET A 18 -3.144 0.178 -2.036 1.00100.00 O ATOM 235 CB MET A 18 -0.021 -0.504 -3.746 1.00100.00 C ATOM 236 CG MET A 18 0.853 0.088 -4.847 1.00100.00 C ATOM 237 SD MET A 18 0.111 -0.044 -6.497 1.00100.00 S ATOM 238 CE MET A 18 -0.012 -1.850 -6.621 1.00100.00 C ATOM 0 H MET A 18 -0.250 1.858 -2.703 1.00100.00 H new ATOM 0 HA MET A 18 -1.859 0.356 -4.509 1.00100.00 H new ATOM 0 HB2 MET A 18 0.534 -0.517 -2.808 1.00100.00 H new ATOM 0 HB3 MET A 18 -0.260 -1.539 -3.989 1.00100.00 H new ATOM 0 HG2 MET A 18 1.045 1.138 -4.625 1.00100.00 H new ATOM 0 HG3 MET A 18 1.818 -0.419 -4.848 1.00100.00 H new ATOM 0 HE1 MET A 18 -0.034 -2.142 -7.671 1.00100.00 H new ATOM 0 HE2 MET A 18 0.850 -2.308 -6.135 1.00100.00 H new ATOM 0 HE3 MET A 18 -0.926 -2.187 -6.132 1.00100.00 H new ATOM 248 N THR A 19 -2.464 -1.762 -2.980 1.00100.00 N ATOM 249 CA THR A 19 -3.345 -2.701 -2.318 1.00100.00 C ATOM 250 C THR A 19 -2.849 -3.075 -0.944 1.00100.00 C ATOM 251 O THR A 19 -1.707 -2.787 -0.584 1.00100.00 O ATOM 252 CB THR A 19 -3.519 -4.010 -3.075 1.00100.00 C ATOM 253 OG1 THR A 19 -2.264 -4.629 -3.239 1.00100.00 O ATOM 254 CG2 THR A 19 -4.156 -3.768 -4.442 1.00100.00 C ATOM 0 H THR A 19 -1.944 -2.198 -3.742 1.00100.00 H new ATOM 0 HA THR A 19 -4.296 -2.170 -2.268 1.00100.00 H new ATOM 0 HB THR A 19 -4.178 -4.659 -2.499 1.00100.00 H new ATOM 0 HG1 THR A 19 -2.376 -5.473 -3.725 1.00100.00 H new ATOM 0 HG21 THR A 19 -4.270 -4.718 -4.964 1.00100.00 H new ATOM 0 HG22 THR A 19 -5.135 -3.306 -4.311 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.519 -3.106 -5.028 1.00100.00 H new ATOM 262 N PHE A 20 -3.728 -3.741 -0.145 1.00100.00 N ATOM 263 CA PHE A 20 -3.438 -4.184 1.205 1.00100.00 C ATOM 264 C PHE A 20 -2.278 -5.143 1.188 1.00100.00 C ATOM 265 O PHE A 20 -1.403 -5.078 2.050 1.00100.00 O ATOM 266 CB PHE A 20 -4.618 -4.898 1.893 1.00100.00 C ATOM 267 CG PHE A 20 -5.740 -3.934 2.192 1.00100.00 C ATOM 268 CD1 PHE A 20 -5.541 -2.912 3.131 1.00100.00 C ATOM 269 CD2 PHE A 20 -6.963 -4.031 1.513 1.00100.00 C ATOM 270 CE1 PHE A 20 -6.563 -1.990 3.393 1.00100.00 C ATOM 271 CE2 PHE A 20 -7.986 -3.113 1.778 1.00100.00 C ATOM 272 CZ PHE A 20 -7.786 -2.091 2.717 1.00100.00 C ATOM 0 H PHE A 20 -4.672 -3.979 -0.449 1.00100.00 H new ATOM 0 HA PHE A 20 -3.216 -3.279 1.770 1.00100.00 H new ATOM 0 HB2 PHE A 20 -4.985 -5.700 1.252 1.00100.00 H new ATOM 0 HB3 PHE A 20 -4.276 -5.361 2.819 1.00100.00 H new ATOM 0 HD1 PHE A 20 -4.599 -2.835 3.653 1.00100.00 H new ATOM 0 HD2 PHE A 20 -7.116 -4.814 0.785 1.00100.00 H new ATOM 0 HE1 PHE A 20 -6.408 -1.202 4.115 1.00100.00 H new ATOM 0 HE2 PHE A 20 -8.930 -3.192 1.259 1.00100.00 H new ATOM 0 HZ PHE A 20 -8.575 -1.382 2.919 1.00100.00 H new ATOM 282 N GLU A 21 -2.234 -6.025 0.163 1.00100.00 N ATOM 283 CA GLU A 21 -1.200 -7.008 -0.055 1.00100.00 C ATOM 284 C GLU A 21 0.125 -6.307 -0.258 1.00100.00 C ATOM 285 O GLU A 21 1.156 -6.753 0.248 1.00100.00 O ATOM 286 CB GLU A 21 -1.467 -7.822 -1.336 1.00100.00 C ATOM 287 CG GLU A 21 -2.820 -8.526 -1.285 1.00100.00 C ATOM 288 CD GLU A 21 -3.078 -9.329 -2.556 1.00100.00 C ATOM 289 OE1 GLU A 21 -2.575 -8.900 -3.617 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -3.783 -10.355 -2.444 1.00100.00 O ATOM 0 H GLU A 21 -2.959 -6.055 -0.554 1.00100.00 H new ATOM 0 HA GLU A 21 -1.185 -7.666 0.814 1.00100.00 H new ATOM 0 HB2 GLU A 21 -1.433 -7.160 -2.201 1.00100.00 H new ATOM 0 HB3 GLU A 21 -0.677 -8.561 -1.469 1.00100.00 H new ATOM 0 HG2 GLU A 21 -2.854 -9.189 -0.421 1.00100.00 H new ATOM 0 HG3 GLU A 21 -3.611 -7.788 -1.152 1.00100.00 H new ATOM 297 N GLU A 22 0.096 -5.166 -0.986 1.00100.00 N ATOM 298 CA GLU A 22 1.244 -4.366 -1.315 1.00100.00 C ATOM 299 C GLU A 22 1.493 -3.259 -0.298 1.00100.00 C ATOM 300 O GLU A 22 2.374 -2.421 -0.515 1.00100.00 O ATOM 301 CB GLU A 22 1.074 -3.741 -2.719 1.00100.00 C ATOM 302 CG GLU A 22 0.830 -4.787 -3.808 1.00100.00 C ATOM 303 CD GLU A 22 2.030 -5.701 -4.000 1.00100.00 C ATOM 304 OE1 GLU A 22 2.998 -5.241 -4.644 1.00100.00 O1- ATOM 305 OE2 GLU A 22 1.951 -6.847 -3.510 1.00100.00 O ATOM 0 H GLU A 22 -0.772 -4.784 -1.363 1.00100.00 H new ATOM 0 HA GLU A 22 2.107 -5.031 -1.301 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.239 -3.040 -2.701 1.00100.00 H new ATOM 0 HB3 GLU A 22 1.967 -3.167 -2.967 1.00100.00 H new ATOM 0 HG2 GLU A 22 -0.043 -5.385 -3.547 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.603 -4.285 -4.748 1.00100.00 H new ATOM 312 N CYS A 23 0.765 -3.251 0.864 1.00100.00 N ATOM 313 CA CYS A 23 0.934 -2.234 1.886 1.00100.00 C ATOM 314 C CYS A 23 2.338 -2.144 2.444 1.00100.00 C ATOM 315 O CYS A 23 2.807 -1.007 2.557 1.00100.00 O ATOM 316 CB CYS A 23 0.023 -2.345 3.135 1.00100.00 C ATOM 317 SG CYS A 23 -1.630 -1.717 2.809 1.00100.00 S ATOM 0 H CYS A 23 0.060 -3.952 1.090 1.00100.00 H new ATOM 0 HA CYS A 23 0.658 -1.354 1.305 1.00100.00 H new ATOM 0 HB2 CYS A 23 -0.039 -3.387 3.449 1.00100.00 H new ATOM 0 HB3 CYS A 23 0.468 -1.789 3.960 1.00100.00 H new ATOM 0 HG CYS A 23 -1.667 -1.189 1.622 1.00100.00 H new ATOM 322 N PRO A 24 3.071 -3.256 2.799 1.00100.00 N ATOM 323 CA PRO A 24 4.424 -3.146 3.303 1.00100.00 C ATOM 324 C PRO A 24 5.353 -2.499 2.306 1.00100.00 C ATOM 325 O PRO A 24 6.248 -1.764 2.727 1.00100.00 O ATOM 326 CB PRO A 24 4.852 -4.551 3.730 1.00100.00 C ATOM 327 CG PRO A 24 3.966 -5.442 2.859 1.00100.00 C ATOM 328 CD PRO A 24 2.669 -4.646 2.712 1.00100.00 C ATOM 0 HA PRO A 24 4.470 -2.479 4.164 1.00100.00 H new ATOM 0 HB2 PRO A 24 5.912 -4.727 3.545 1.00100.00 H new ATOM 0 HB3 PRO A 24 4.681 -4.723 4.793 1.00100.00 H new ATOM 0 HG2 PRO A 24 4.426 -5.637 1.890 1.00100.00 H new ATOM 0 HG3 PRO A 24 3.789 -6.410 3.329 1.00100.00 H new ATOM 0 HD2 PRO A 24 2.182 -4.857 1.760 1.00100.00 H new ATOM 0 HD3 PRO A 24 1.958 -4.901 3.498 1.00100.00 H new ATOM 336 N LYS A 25 5.146 -2.766 0.994 1.00100.00 N ATOM 337 CA LYS A 25 5.919 -2.222 -0.098 1.00100.00 C ATOM 338 C LYS A 25 5.724 -0.734 -0.205 1.00100.00 C ATOM 339 O LYS A 25 6.682 0.005 -0.437 1.00100.00 O ATOM 340 CB LYS A 25 5.568 -2.895 -1.427 1.00100.00 C ATOM 341 CG LYS A 25 5.900 -4.383 -1.350 1.00100.00 C ATOM 342 CD LYS A 25 5.497 -5.049 -2.660 1.00100.00 C ATOM 343 CE LYS A 25 5.800 -6.543 -2.599 1.00100.00 C ATOM 344 NZ LYS A 25 5.358 -7.216 -3.830 1.00100.00 N1+ ATOM 0 H LYS A 25 4.404 -3.391 0.678 1.00100.00 H new ATOM 0 HA LYS A 25 6.968 -2.425 0.117 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.509 -2.759 -1.647 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.125 -2.429 -2.240 1.00100.00 H new ATOM 0 HG2 LYS A 25 6.966 -4.522 -1.169 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.372 -4.844 -0.515 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.434 -4.892 -2.846 1.00100.00 H new ATOM 0 HD3 LYS A 25 6.036 -4.593 -3.490 1.00100.00 H new ATOM 0 HE2 LYS A 25 6.870 -6.696 -2.459 1.00100.00 H new ATOM 0 HE3 LYS A 25 5.300 -6.985 -1.738 1.00100.00 H new ATOM 0 HZ1 LYS A 25 5.028 -8.175 -3.602 1.00100.00 H new ATOM 0 HZ2 LYS A 25 4.581 -6.676 -4.261 1.00100.00 H new ATOM 0 HZ3 LYS A 25 6.152 -7.273 -4.499 1.00100.00 H new ATOM 358 N CYS A 26 4.465 -0.275 0.011 1.00100.00 N ATOM 359 CA CYS A 26 4.060 1.116 -0.011 1.00100.00 C ATOM 360 C CYS A 26 4.610 1.858 1.179 1.00100.00 C ATOM 361 O CYS A 26 4.553 3.091 1.210 1.00100.00 O ATOM 362 CB CYS A 26 2.539 1.298 0.103 1.00100.00 C ATOM 363 SG CYS A 26 1.806 0.897 -1.484 1.00100.00 S ATOM 0 H CYS A 26 3.688 -0.905 0.211 1.00100.00 H new ATOM 0 HA CYS A 26 4.434 1.494 -0.963 1.00100.00 H new ATOM 0 HB2 CYS A 26 2.136 0.651 0.882 1.00100.00 H new ATOM 0 HB3 CYS A 26 2.299 2.323 0.384 1.00100.00 H new ATOM 0 HG CYS A 26 1.740 1.970 -2.215 1.00100.00 H new ATOM 369 N SER A 27 5.191 1.113 2.162 1.00100.00 N ATOM 370 CA SER A 27 5.726 1.593 3.406 1.00100.00 C ATOM 371 C SER A 27 4.598 2.223 4.184 1.00100.00 C ATOM 372 O SER A 27 4.748 3.248 4.852 1.00100.00 O ATOM 373 CB SER A 27 6.934 2.547 3.214 1.00100.00 C ATOM 374 OG SER A 27 7.953 1.885 2.501 1.00100.00 O ATOM 0 H SER A 27 5.289 0.102 2.071 1.00100.00 H new ATOM 0 HA SER A 27 6.135 0.757 3.973 1.00100.00 H new ATOM 0 HB2 SER A 27 6.621 3.441 2.675 1.00100.00 H new ATOM 0 HB3 SER A 27 7.309 2.874 4.184 1.00100.00 H new ATOM 0 HG SER A 27 8.714 2.491 2.380 1.00100.00 H new ATOM 380 N ALA A 28 3.415 1.556 4.093 1.00100.00 N ATOM 381 CA ALA A 28 2.201 1.941 4.753 1.00100.00 C ATOM 382 C ALA A 28 2.350 1.856 6.231 1.00100.00 C ATOM 383 O ALA A 28 1.870 2.736 6.937 1.00100.00 O ATOM 384 CB ALA A 28 0.979 1.102 4.350 1.00100.00 C ATOM 0 H ALA A 28 3.309 0.711 3.532 1.00100.00 H new ATOM 0 HA ALA A 28 2.023 2.968 4.434 1.00100.00 H new ATOM 0 HB1 ALA A 28 0.101 1.454 4.892 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.808 1.200 3.278 1.00100.00 H new ATOM 0 HB3 ALA A 28 1.160 0.055 4.594 1.00100.00 H new ATOM 390 N LEU A 29 3.033 0.796 6.725 1.00100.00 N ATOM 391 CA LEU A 29 3.261 0.579 8.132 1.00100.00 C ATOM 392 C LEU A 29 4.080 1.720 8.700 1.00100.00 C ATOM 393 O LEU A 29 3.760 2.260 9.760 1.00100.00 O ATOM 394 CB LEU A 29 4.036 -0.735 8.367 1.00100.00 C ATOM 395 CG LEU A 29 3.320 -1.930 7.729 1.00100.00 C ATOM 396 CD1 LEU A 29 4.159 -3.187 7.948 1.00100.00 C ATOM 397 CD2 LEU A 29 1.938 -2.135 8.348 1.00100.00 C ATOM 0 H LEU A 29 3.437 0.071 6.132 1.00100.00 H new ATOM 0 HA LEU A 29 2.290 0.522 8.624 1.00100.00 H new ATOM 0 HB2 LEU A 29 5.040 -0.646 7.951 1.00100.00 H new ATOM 0 HB3 LEU A 29 4.149 -0.906 9.438 1.00100.00 H new ATOM 0 HG LEU A 29 3.196 -1.734 6.664 1.00100.00 H new ATOM 0 HD11 LEU A 29 3.657 -4.043 7.497 1.00100.00 H new ATOM 0 HD12 LEU A 29 5.138 -3.056 7.487 1.00100.00 H new ATOM 0 HD13 LEU A 29 4.282 -3.361 9.017 1.00100.00 H new ATOM 0 HD21 LEU A 29 1.452 -2.989 7.877 1.00100.00 H new ATOM 0 HD22 LEU A 29 2.042 -2.320 9.417 1.00100.00 H new ATOM 0 HD23 LEU A 29 1.333 -1.242 8.192 1.00100.00 H new ATOM 409 N GLN A 30 5.175 2.057 7.990 1.00100.00 N ATOM 410 CA GLN A 30 6.113 3.091 8.324 1.00100.00 C ATOM 411 C GLN A 30 5.508 4.465 8.306 1.00100.00 C ATOM 412 O GLN A 30 5.831 5.279 9.171 1.00100.00 O ATOM 413 CB GLN A 30 7.323 3.085 7.373 1.00100.00 C ATOM 414 CG GLN A 30 8.038 1.735 7.401 1.00100.00 C ATOM 415 CD GLN A 30 9.218 1.743 6.440 1.00100.00 C ATOM 416 OE1 GLN A 30 10.137 2.547 6.589 1.00100.00 O ATOM 417 NE2 GLN A 30 9.191 0.849 5.449 1.00100.00 N ATOM 0 H GLN A 30 5.422 1.575 7.125 1.00100.00 H new ATOM 0 HA GLN A 30 6.432 2.866 9.342 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.993 3.304 6.358 1.00100.00 H new ATOM 0 HB3 GLN A 30 8.018 3.874 7.659 1.00100.00 H new ATOM 0 HG2 GLN A 30 8.385 1.520 8.412 1.00100.00 H new ATOM 0 HG3 GLN A 30 7.343 0.942 7.127 1.00100.00 H new ATOM 0 HE21 GLN A 30 8.407 0.202 5.367 1.00100.00 H new ATOM 0 HE22 GLN A 30 9.955 0.813 4.774 1.00100.00 H new ATOM 426 N TYR A 31 4.610 4.728 7.319 1.00100.00 N ATOM 427 CA TYR A 31 3.949 5.995 7.069 1.00100.00 C ATOM 428 C TYR A 31 4.887 7.044 6.522 1.00100.00 C ATOM 429 O TYR A 31 4.528 8.220 6.426 1.00100.00 O ATOM 430 CB TYR A 31 3.114 6.603 8.233 1.00100.00 C ATOM 431 CG TYR A 31 1.967 5.700 8.620 1.00100.00 C ATOM 432 CD1 TYR A 31 0.834 5.632 7.797 1.00100.00 C ATOM 433 CD2 TYR A 31 2.053 4.905 9.771 1.00100.00 C ATOM 434 CE1 TYR A 31 -0.223 4.772 8.126 1.00100.00 C ATOM 435 CE2 TYR A 31 1.001 4.043 10.107 1.00100.00 C ATOM 436 CZ TYR A 31 -0.143 3.974 9.284 1.00100.00 C ATOM 437 OH TYR A 31 -1.165 3.131 9.606 1.00100.00 O ATOM 0 H TYR A 31 4.327 4.010 6.652 1.00100.00 H new ATOM 0 HA TYR A 31 3.218 5.708 6.314 1.00100.00 H new ATOM 0 HB2 TYR A 31 3.758 6.767 9.097 1.00100.00 H new ATOM 0 HB3 TYR A 31 2.727 7.577 7.935 1.00100.00 H new ATOM 0 HD1 TYR A 31 0.775 6.243 6.908 1.00100.00 H new ATOM 0 HD2 TYR A 31 2.930 4.957 10.399 1.00100.00 H new ATOM 0 HE1 TYR A 31 -1.097 4.721 7.493 1.00100.00 H new ATOM 0 HE2 TYR A 31 1.066 3.432 10.995 1.00100.00 H new ATOM 0 HH TYR A 31 -0.947 2.654 10.434 1.00100.00 H new ATOM 447 N ARG A 32 6.111 6.623 6.128 1.00100.00 N ATOM 448 CA ARG A 32 7.093 7.491 5.539 1.00100.00 C ATOM 449 C ARG A 32 7.148 6.863 4.183 1.00100.00 C ATOM 450 O ARG A 32 7.428 5.667 4.049 1.00100.00 O ATOM 451 CB ARG A 32 8.503 7.414 6.165 1.00100.00 C ATOM 452 CG ARG A 32 8.446 7.842 7.631 1.00100.00 C ATOM 453 CD ARG A 32 9.845 7.867 8.249 1.00100.00 C ATOM 454 NE ARG A 32 10.626 9.019 7.785 1.00100.00 N ATOM 455 CZ ARG A 32 10.560 10.235 8.351 1.00100.00 C ATOM 456 NH1 ARG A 32 9.731 10.463 9.380 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 11.323 11.234 7.888 1.00100.00 N ATOM 0 H ARG A 32 6.424 5.657 6.222 1.00100.00 H new ATOM 0 HA ARG A 32 6.832 8.545 5.629 1.00100.00 H new ATOM 0 HB2 ARG A 32 8.889 6.398 6.089 1.00100.00 H new ATOM 0 HB3 ARG A 32 9.190 8.058 5.616 1.00100.00 H new ATOM 0 HG2 ARG A 32 7.993 8.830 7.708 1.00100.00 H new ATOM 0 HG3 ARG A 32 7.810 7.155 8.190 1.00100.00 H new ATOM 0 HD2 ARG A 32 9.762 7.898 9.335 1.00100.00 H new ATOM 0 HD3 ARG A 32 10.370 6.946 7.996 1.00100.00 H new ATOM 0 HE ARG A 32 11.252 8.889 6.990 1.00100.00 H new ATOM 0 HH11 ARG A 32 9.144 9.710 9.739 1.00100.00 H new ATOM 0 HH12 ARG A 32 9.687 11.390 9.804 1.00100.00 H new ATOM 0 HH21 ARG A 32 11.955 11.072 7.104 1.00100.00 H new ATOM 0 HH22 ARG A 32 11.272 12.157 8.319 1.00100.00 H new ATOM 471 N ASN A 33 6.883 7.675 3.144 1.00100.00 N ATOM 472 CA ASN A 33 6.835 7.173 1.805 1.00100.00 C ATOM 473 C ASN A 33 8.225 7.070 1.254 1.00100.00 C ATOM 474 O ASN A 33 8.997 8.025 1.304 1.00100.00 O ATOM 475 CB ASN A 33 5.912 8.050 0.936 1.00100.00 C ATOM 476 CG ASN A 33 5.542 7.363 -0.371 1.00100.00 C ATOM 477 OD1 ASN A 33 6.373 6.708 -0.996 1.00100.00 O ATOM 478 ND2 ASN A 33 4.282 7.511 -0.784 1.00100.00 N ATOM 0 H ASN A 33 6.703 8.675 3.230 1.00100.00 H new ATOM 0 HA ASN A 33 6.408 6.170 1.800 1.00100.00 H new ATOM 0 HB2 ASN A 33 5.005 8.284 1.492 1.00100.00 H new ATOM 0 HB3 ASN A 33 6.408 8.997 0.721 1.00100.00 H new ATOM 0 HD21 ASN A 33 3.975 7.071 -1.651 1.00100.00 H new ATOM 0 HD22 ASN A 33 3.626 8.064 -0.232 1.00100.00 H new ATOM 485 N GLY A 34 8.547 5.866 0.725 1.00100.00 N ATOM 486 CA GLY A 34 9.826 5.527 0.156 1.00100.00 C ATOM 487 C GLY A 34 10.179 6.367 -1.033 1.00100.00 C ATOM 488 O GLY A 34 11.332 6.783 -1.162 1.00100.00 O ATOM 0 H GLY A 34 7.883 5.092 0.693 1.00100.00 H new ATOM 0 HA2 GLY A 34 10.598 5.642 0.917 1.00100.00 H new ATOM 0 HA3 GLY A 34 9.820 4.477 -0.137 1.00100.00 H new ATOM 571 N LYS A 39 12.380 15.326 -0.283 1.00100.00 N ATOM 572 CA LYS A 39 11.106 15.828 0.123 1.00100.00 C ATOM 573 C LYS A 39 11.397 16.987 1.013 1.00100.00 C ATOM 574 O LYS A 39 12.035 16.856 2.058 1.00100.00 O ATOM 575 CB LYS A 39 10.256 14.763 0.848 1.00100.00 C ATOM 576 CG LYS A 39 8.869 15.271 1.228 1.00100.00 C ATOM 577 CD LYS A 39 8.088 14.092 1.806 1.00100.00 C ATOM 578 CE LYS A 39 6.690 14.525 2.238 1.00100.00 C ATOM 579 NZ LYS A 39 5.934 13.386 2.782 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.512 16.120 -0.743 1.00100.00 H new ATOM 0 HB2 LYS A 39 10.154 13.888 0.206 1.00100.00 H new ATOM 0 HB3 LYS A 39 10.778 14.439 1.748 1.00100.00 H new ATOM 0 HG2 LYS A 39 8.943 16.076 1.959 1.00100.00 H new ATOM 0 HG3 LYS A 39 8.358 15.678 0.356 1.00100.00 H new ATOM 0 HD2 LYS A 39 8.014 13.300 1.061 1.00100.00 H new ATOM 0 HD3 LYS A 39 8.625 13.678 2.660 1.00100.00 H new ATOM 0 HE2 LYS A 39 6.764 15.310 2.990 1.00100.00 H new ATOM 0 HE3 LYS A 39 6.156 14.948 1.387 1.00100.00 H new ATOM 0 HZ1 LYS A 39 4.986 13.704 3.069 1.00100.00 H new ATOM 0 HZ2 LYS A 39 5.846 12.648 2.054 1.00100.00 H new ATOM 0 HZ3 LYS A 39 6.435 13.000 3.608 1.00100.00 H new ATOM 593 N TYR A 40 10.939 18.168 0.556 1.00100.00 N ATOM 594 CA TYR A 40 11.094 19.420 1.243 1.00100.00 C ATOM 595 C TYR A 40 10.349 19.492 2.535 1.00100.00 C ATOM 596 O TYR A 40 10.850 20.081 3.494 1.00100.00 O ATOM 597 CB TYR A 40 10.819 20.653 0.360 1.00100.00 C ATOM 598 CG TYR A 40 11.787 20.752 -0.795 1.00100.00 C ATOM 599 CD1 TYR A 40 11.581 19.986 -1.951 1.00100.00 C ATOM 600 CD2 TYR A 40 12.914 21.578 -0.689 1.00100.00 C ATOM 601 CE1 TYR A 40 12.502 20.044 -3.005 1.00100.00 C ATOM 602 CE2 TYR A 40 13.838 21.647 -1.740 1.00100.00 C ATOM 603 CZ TYR A 40 13.636 20.876 -2.903 1.00100.00 C ATOM 604 OH TYR A 40 14.537 20.931 -3.925 1.00100.00 O ATOM 0 H TYR A 40 10.440 18.257 -0.329 1.00100.00 H new ATOM 0 HA TYR A 40 12.154 19.452 1.494 1.00100.00 H new ATOM 0 HB2 TYR A 40 9.800 20.603 -0.025 1.00100.00 H new ATOM 0 HB3 TYR A 40 10.886 21.556 0.967 1.00100.00 H new ATOM 0 HD1 TYR A 40 10.711 19.350 -2.029 1.00100.00 H new ATOM 0 HD2 TYR A 40 13.071 22.163 0.205 1.00100.00 H new ATOM 0 HE1 TYR A 40 12.344 19.452 -3.895 1.00100.00 H new ATOM 0 HE2 TYR A 40 14.703 22.289 -1.659 1.00100.00 H new ATOM 0 HH TYR A 40 15.258 21.553 -3.693 1.00100.00 H new ATOM 614 N ASP A 41 9.132 18.899 2.574 1.00100.00 N ATOM 615 CA ASP A 41 8.274 18.877 3.735 1.00100.00 C ATOM 616 C ASP A 41 8.951 18.170 4.881 1.00100.00 C ATOM 617 O ASP A 41 8.929 18.671 6.007 1.00100.00 O ATOM 618 CB ASP A 41 6.954 18.126 3.461 1.00100.00 C ATOM 619 CG ASP A 41 6.125 18.824 2.388 1.00100.00 C ATOM 620 OD1 ASP A 41 6.292 20.055 2.242 1.00100.00 O ATOM 621 OD2 ASP A 41 5.333 18.113 1.734 1.00100.00 O1- ATOM 0 H ASP A 41 8.730 18.418 1.770 1.00100.00 H new ATOM 0 HA ASP A 41 8.066 19.918 3.980 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.173 17.106 3.146 1.00100.00 H new ATOM 0 HB3 ASP A 41 6.375 18.058 4.382 1.00100.00 H new ATOM 626 N GLU A 42 9.587 17.005 4.610 1.00100.00 N ATOM 627 CA GLU A 42 10.284 16.260 5.627 1.00100.00 C ATOM 628 C GLU A 42 11.684 16.770 5.772 1.00100.00 C ATOM 629 O GLU A 42 12.303 17.228 4.809 1.00100.00 O ATOM 630 CB GLU A 42 10.300 14.733 5.426 1.00100.00 C ATOM 631 CG GLU A 42 8.906 14.118 5.527 1.00100.00 C ATOM 632 CD GLU A 42 8.991 12.599 5.407 1.00100.00 C ATOM 633 OE1 GLU A 42 9.494 12.136 4.359 1.00100.00 O ATOM 634 OE2 GLU A 42 8.563 11.926 6.369 1.00100.00 O1- ATOM 0 H GLU A 42 9.618 16.579 3.684 1.00100.00 H new ATOM 0 HA GLU A 42 9.713 16.425 6.541 1.00100.00 H new ATOM 0 HB2 GLU A 42 10.726 14.502 4.450 1.00100.00 H new ATOM 0 HB3 GLU A 42 10.950 14.278 6.173 1.00100.00 H new ATOM 0 HG2 GLU A 42 8.448 14.390 6.478 1.00100.00 H new ATOM 0 HG3 GLU A 42 8.266 14.517 4.740 1.00100.00 H new ATOM 641 N GLU A 43 12.196 16.708 7.018 1.00100.00 N ATOM 642 CA GLU A 43 13.513 17.186 7.325 1.00100.00 C ATOM 643 C GLU A 43 14.504 16.067 7.323 1.00100.00 C ATOM 644 O GLU A 43 14.304 15.038 7.974 1.00100.00 O ATOM 645 CB GLU A 43 13.621 17.849 8.714 1.00100.00 C ATOM 646 CG GLU A 43 12.711 19.073 8.786 1.00100.00 C ATOM 647 CD GLU A 43 12.839 19.757 10.140 1.00100.00 C ATOM 648 OE1 GLU A 43 13.750 20.602 10.264 1.00100.00 O1- ATOM 649 OE2 GLU A 43 12.024 19.420 11.026 1.00100.00 O ATOM 0 H GLU A 43 11.694 16.324 7.818 1.00100.00 H new ATOM 0 HA GLU A 43 13.723 17.924 6.550 1.00100.00 H new ATOM 0 HB2 GLU A 43 13.343 17.134 9.489 1.00100.00 H new ATOM 0 HB3 GLU A 43 14.653 18.142 8.906 1.00100.00 H new ATOM 0 HG2 GLU A 43 12.971 19.774 7.993 1.00100.00 H new ATOM 0 HG3 GLU A 43 11.676 18.774 8.620 1.00100.00 H new ATOM 656 N TRP A 44 15.594 16.276 6.540 1.00100.00 N ATOM 657 CA TRP A 44 16.733 15.403 6.361 1.00100.00 C ATOM 658 C TRP A 44 16.327 14.009 5.949 1.00100.00 C ATOM 659 O TRP A 44 16.953 13.030 6.360 1.00100.00 O ATOM 660 CB TRP A 44 17.626 15.362 7.640 1.00100.00 C ATOM 661 CG TRP A 44 18.162 16.693 8.053 1.00100.00 C ATOM 662 CD1 TRP A 44 17.600 17.524 8.956 1.00100.00 C ATOM 663 CD2 TRP A 44 19.360 17.374 7.576 1.00100.00 C ATOM 664 NE1 TRP A 44 18.366 18.665 9.073 1.00100.00 N ATOM 665 CE2 TRP A 44 19.468 18.625 8.241 1.00100.00 C ATOM 666 CE3 TRP A 44 20.365 17.057 6.646 1.00100.00 C ATOM 667 CZ2 TRP A 44 20.520 19.514 7.998 1.00100.00 C ATOM 668 CZ3 TRP A 44 21.426 17.938 6.394 1.00100.00 C ATOM 669 CH2 TRP A 44 21.506 19.166 7.067 1.00100.00 C ATOM 0 H TRP A 44 15.684 17.128 5.986 1.00100.00 H new ATOM 0 HA TRP A 44 17.322 15.824 5.546 1.00100.00 H new ATOM 0 HB2 TRP A 44 17.045 14.945 8.463 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.462 14.684 7.465 1.00100.00 H new ATOM 0 HD1 TRP A 44 16.690 17.326 9.503 1.00100.00 H new ATOM 0 HE1 TRP A 44 18.146 19.442 9.696 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.319 16.117 6.116 1.00100.00 H new ATOM 0 HZ2 TRP A 44 20.571 20.457 8.522 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.187 17.669 5.677 1.00100.00 H new ATOM 0 HH2 TRP A 44 22.325 19.841 6.868 1.00100.00 H new ATOM 680 N TYR A 45 15.278 13.890 5.093 1.00100.00 N ATOM 681 CA TYR A 45 14.792 12.601 4.665 1.00100.00 C ATOM 682 C TYR A 45 15.807 11.800 3.858 1.00100.00 C ATOM 683 O TYR A 45 15.993 10.626 4.191 1.00100.00 O ATOM 684 CB TYR A 45 13.381 12.708 4.018 1.00100.00 C ATOM 685 CG TYR A 45 12.751 11.362 3.752 1.00100.00 C ATOM 686 CD1 TYR A 45 12.474 10.510 4.829 1.00100.00 C ATOM 687 CD2 TYR A 45 12.452 10.960 2.442 1.00100.00 C ATOM 688 CE1 TYR A 45 11.897 9.255 4.606 1.00100.00 C ATOM 689 CE2 TYR A 45 11.877 9.704 2.208 1.00100.00 C ATOM 690 CZ TYR A 45 11.599 8.843 3.291 1.00100.00 C ATOM 691 OH TYR A 45 11.055 7.612 3.071 1.00100.00 O ATOM 0 H TYR A 45 14.771 14.683 4.701 1.00100.00 H new ATOM 0 HA TYR A 45 14.659 11.997 5.562 1.00100.00 H new ATOM 0 HB2 TYR A 45 12.729 13.285 4.674 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.458 13.259 3.081 1.00100.00 H new ATOM 0 HD1 TYR A 45 12.707 10.823 5.836 1.00100.00 H new ATOM 0 HD2 TYR A 45 12.665 11.619 1.613 1.00100.00 H new ATOM 0 HE1 TYR A 45 11.680 8.603 5.439 1.00100.00 H new ATOM 0 HE2 TYR A 45 11.647 9.395 1.199 1.00100.00 H new ATOM 0 HH TYR A 45 10.394 7.671 2.350 1.00100.00 H new ATOM 701 N PRO A 46 16.507 12.364 2.813 1.00100.00 N ATOM 702 CA PRO A 46 17.510 11.625 2.077 1.00100.00 C ATOM 703 C PRO A 46 18.649 11.209 2.955 1.00100.00 C ATOM 704 O PRO A 46 19.162 10.107 2.777 1.00100.00 O ATOM 705 CB PRO A 46 17.915 12.486 0.880 1.00100.00 C ATOM 706 CG PRO A 46 17.512 13.898 1.310 1.00100.00 C ATOM 707 CD PRO A 46 16.331 13.692 2.262 1.00100.00 C ATOM 0 HA PRO A 46 17.115 10.679 1.706 1.00100.00 H new ATOM 0 HB2 PRO A 46 18.984 12.417 0.678 1.00100.00 H new ATOM 0 HB3 PRO A 46 17.398 12.179 -0.029 1.00100.00 H new ATOM 0 HG2 PRO A 46 18.336 14.411 1.806 1.00100.00 H new ATOM 0 HG3 PRO A 46 17.228 14.507 0.452 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.325 14.446 3.049 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.381 13.775 1.733 1.00100.00 H new ATOM 715 N GLU A 47 19.032 12.076 3.920 1.00100.00 N ATOM 716 CA GLU A 47 20.095 11.824 4.851 1.00100.00 C ATOM 717 C GLU A 47 19.781 10.671 5.752 1.00100.00 C ATOM 718 O GLU A 47 20.671 9.872 6.040 1.00100.00 O ATOM 719 CB GLU A 47 20.533 13.079 5.628 1.00100.00 C ATOM 720 CG GLU A 47 21.290 14.072 4.744 1.00100.00 C ATOM 721 CD GLU A 47 20.375 14.870 3.822 1.00100.00 C ATOM 722 OE1 GLU A 47 19.153 14.886 4.084 1.00100.00 O ATOM 723 OE2 GLU A 47 20.926 15.471 2.875 1.00100.00 O1- ATOM 0 H GLU A 47 18.585 12.983 4.055 1.00100.00 H new ATOM 0 HA GLU A 47 20.961 11.537 4.255 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.655 13.567 6.050 1.00100.00 H new ATOM 0 HB3 GLU A 47 21.167 12.784 6.464 1.00100.00 H new ATOM 0 HG2 GLU A 47 21.848 14.761 5.378 1.00100.00 H new ATOM 0 HG3 GLU A 47 22.020 13.530 4.142 1.00100.00 H new ATOM 730 N GLU A 48 18.504 10.564 6.209 1.00100.00 N ATOM 731 CA GLU A 48 18.062 9.478 7.054 1.00100.00 C ATOM 732 C GLU A 48 18.193 8.174 6.317 1.00100.00 C ATOM 733 O GLU A 48 18.699 7.198 6.874 1.00100.00 O ATOM 734 CB GLU A 48 16.573 9.543 7.445 1.00100.00 C ATOM 735 CG GLU A 48 16.223 10.640 8.450 1.00100.00 C ATOM 736 CD GLU A 48 14.708 10.758 8.627 1.00100.00 C ATOM 737 OE1 GLU A 48 13.986 9.932 8.026 1.00100.00 O ATOM 738 OE2 GLU A 48 14.295 11.679 9.364 1.00100.00 O1- ATOM 0 H GLU A 48 17.772 11.239 5.989 1.00100.00 H new ATOM 0 HA GLU A 48 18.684 9.558 7.945 1.00100.00 H new ATOM 0 HB2 GLU A 48 15.981 9.694 6.542 1.00100.00 H new ATOM 0 HB3 GLU A 48 16.279 8.580 7.862 1.00100.00 H new ATOM 0 HG2 GLU A 48 16.689 10.420 9.411 1.00100.00 H new ATOM 0 HG3 GLU A 48 16.628 11.593 8.110 1.00100.00 H new ATOM 745 N LEU A 49 17.748 8.157 5.033 1.00100.00 N ATOM 746 CA LEU A 49 17.794 6.990 4.191 1.00100.00 C ATOM 747 C LEU A 49 19.194 6.533 3.894 1.00100.00 C ATOM 748 O LEU A 49 19.471 5.333 3.942 1.00100.00 O ATOM 749 CB LEU A 49 17.071 7.207 2.853 1.00100.00 C ATOM 750 CG LEU A 49 15.576 7.480 3.038 1.00100.00 C ATOM 751 CD1 LEU A 49 14.970 7.848 1.683 1.00100.00 C ATOM 752 CD2 LEU A 49 14.859 6.248 3.587 1.00100.00 C ATOM 0 H LEU A 49 17.348 8.975 4.573 1.00100.00 H new ATOM 0 HA LEU A 49 17.283 6.219 4.767 1.00100.00 H new ATOM 0 HB2 LEU A 49 17.529 8.045 2.327 1.00100.00 H new ATOM 0 HB3 LEU A 49 17.202 6.326 2.225 1.00100.00 H new ATOM 0 HG LEU A 49 15.454 8.297 3.749 1.00100.00 H new ATOM 0 HD11 LEU A 49 13.905 8.045 1.802 1.00100.00 H new ATOM 0 HD12 LEU A 49 15.462 8.739 1.294 1.00100.00 H new ATOM 0 HD13 LEU A 49 15.111 7.022 0.985 1.00100.00 H new ATOM 0 HD21 LEU A 49 13.799 6.468 3.709 1.00100.00 H new ATOM 0 HD22 LEU A 49 14.979 5.417 2.892 1.00100.00 H new ATOM 0 HD23 LEU A 49 15.287 5.978 4.552 1.00100.00 H new ATOM 764 N LEU A 50 20.109 7.490 3.612 1.00100.00 N ATOM 765 CA LEU A 50 21.479 7.184 3.284 1.00100.00 C ATOM 766 C LEU A 50 22.288 6.746 4.464 1.00100.00 C ATOM 767 O LEU A 50 22.331 7.399 5.507 1.00100.00 O ATOM 768 CB LEU A 50 22.235 8.361 2.637 1.00100.00 C ATOM 769 CG LEU A 50 21.645 8.721 1.272 1.00100.00 C ATOM 770 CD1 LEU A 50 22.250 10.045 0.808 1.00100.00 C ATOM 771 CD2 LEU A 50 21.958 7.635 0.243 1.00100.00 C ATOM 0 H LEU A 50 19.897 8.488 3.611 1.00100.00 H new ATOM 0 HA LEU A 50 21.382 6.366 2.570 1.00100.00 H new ATOM 0 HB2 LEU A 50 22.191 9.229 3.295 1.00100.00 H new ATOM 0 HB3 LEU A 50 23.287 8.101 2.523 1.00100.00 H new ATOM 0 HG LEU A 50 20.562 8.808 1.365 1.00100.00 H new ATOM 0 HD11 LEU A 50 21.837 10.313 -0.165 1.00100.00 H new ATOM 0 HD12 LEU A 50 22.013 10.826 1.530 1.00100.00 H new ATOM 0 HD13 LEU A 50 23.332 9.942 0.727 1.00100.00 H new ATOM 0 HD21 LEU A 50 21.529 7.912 -0.720 1.00100.00 H new ATOM 0 HD22 LEU A 50 23.038 7.530 0.142 1.00100.00 H new ATOM 0 HD23 LEU A 50 21.530 6.688 0.572 1.00100.00 H new ATOM 783 N THR A 51 22.929 5.571 4.294 1.00100.00 N ATOM 784 CA THR A 51 23.781 4.941 5.268 1.00100.00 C ATOM 785 C THR A 51 25.028 5.778 5.481 1.00100.00 C ATOM 786 O THR A 51 25.440 6.000 6.623 1.00100.00 O ATOM 787 CB THR A 51 24.139 3.545 4.803 1.00100.00 C ATOM 788 OG1 THR A 51 22.959 2.791 4.629 1.00100.00 O ATOM 789 CG2 THR A 51 25.029 2.852 5.833 1.00100.00 C ATOM 0 H THR A 51 22.850 5.031 3.433 1.00100.00 H new ATOM 0 HA THR A 51 23.255 4.865 6.219 1.00100.00 H new ATOM 0 HB THR A 51 24.678 3.618 3.859 1.00100.00 H new ATOM 0 HG1 THR A 51 23.190 1.888 4.326 1.00100.00 H new ATOM 0 HG21 THR A 51 25.277 1.850 5.484 1.00100.00 H new ATOM 0 HG22 THR A 51 25.945 3.427 5.968 1.00100.00 H new ATOM 0 HG23 THR A 51 24.500 2.784 6.784 1.00100.00 H new ATOM 797 N ASP A 52 25.620 6.281 4.369 1.00100.00 N ATOM 798 CA ASP A 52 26.818 7.082 4.396 1.00100.00 C ATOM 799 C ASP A 52 26.434 8.451 3.929 1.00100.00 C ATOM 800 O ASP A 52 25.795 8.601 2.884 1.00100.00 O ATOM 801 CB ASP A 52 27.923 6.594 3.423 1.00100.00 C ATOM 802 CG ASP A 52 28.365 5.180 3.777 1.00100.00 C ATOM 803 OD1 ASP A 52 28.841 5.004 4.919 1.00100.00 O ATOM 804 OD2 ASP A 52 28.216 4.302 2.900 1.00100.00 O1- ATOM 0 H ASP A 52 25.256 6.126 3.429 1.00100.00 H new ATOM 0 HA ASP A 52 27.215 7.035 5.410 1.00100.00 H new ATOM 0 HB2 ASP A 52 27.550 6.618 2.399 1.00100.00 H new ATOM 0 HB3 ASP A 52 28.777 7.269 3.467 1.00100.00 H new ATOM 809 N GLY A 53 26.810 9.477 4.723 1.00100.00 N ATOM 810 CA GLY A 53 26.512 10.850 4.415 1.00100.00 C ATOM 811 C GLY A 53 27.671 11.613 3.849 1.00100.00 C ATOM 812 O GLY A 53 27.568 12.831 3.727 1.00100.00 O ATOM 0 H GLY A 53 27.329 9.352 5.592 1.00100.00 H new ATOM 0 HA2 GLY A 53 25.687 10.881 3.703 1.00100.00 H new ATOM 0 HA3 GLY A 53 26.170 11.349 5.322 1.00100.00 H new ATOM 816 N GLU A 54 28.785 10.928 3.482 1.00100.00 N ATOM 817 CA GLU A 54 29.986 11.543 2.965 1.00100.00 C ATOM 818 C GLU A 54 29.752 12.308 1.686 1.00100.00 C ATOM 819 O GLU A 54 30.219 13.441 1.559 1.00100.00 O ATOM 820 CB GLU A 54 31.071 10.465 2.741 1.00100.00 C ATOM 821 CG GLU A 54 32.377 11.112 2.277 1.00100.00 C ATOM 822 CD GLU A 54 33.483 10.081 2.081 1.00100.00 C ATOM 823 OE1 GLU A 54 33.173 8.873 2.179 1.00100.00 O ATOM 824 OE2 GLU A 54 34.625 10.523 1.835 1.00100.00 O1- ATOM 0 H GLU A 54 28.851 9.912 3.548 1.00100.00 H new ATOM 0 HA GLU A 54 30.320 12.266 3.710 1.00100.00 H new ATOM 0 HB2 GLU A 54 31.240 9.912 3.665 1.00100.00 H new ATOM 0 HB3 GLU A 54 30.730 9.745 1.997 1.00100.00 H new ATOM 0 HG2 GLU A 54 32.206 11.644 1.341 1.00100.00 H new ATOM 0 HG3 GLU A 54 32.696 11.852 3.011 1.00100.00 H new ATOM 831 N ASP A 55 29.023 11.710 0.716 1.00100.00 N ATOM 832 CA ASP A 55 28.725 12.347 -0.543 1.00100.00 C ATOM 833 C ASP A 55 27.826 13.538 -0.356 1.00100.00 C ATOM 834 O ASP A 55 28.110 14.621 -0.874 1.00100.00 O ATOM 835 CB ASP A 55 28.020 11.379 -1.523 1.00100.00 C ATOM 836 CG ASP A 55 28.867 10.137 -1.769 1.00100.00 C ATOM 837 OD1 ASP A 55 30.099 10.303 -1.896 1.00100.00 O ATOM 838 OD2 ASP A 55 28.266 9.042 -1.822 1.00100.00 O1- ATOM 0 H ASP A 55 28.634 10.771 0.805 1.00100.00 H new ATOM 0 HA ASP A 55 29.684 12.659 -0.956 1.00100.00 H new ATOM 0 HB2 ASP A 55 27.051 11.088 -1.118 1.00100.00 H new ATOM 0 HB3 ASP A 55 27.831 11.887 -2.468 1.00100.00 H new ATOM 843 N ASP A 56 26.734 13.351 0.426 1.00100.00 N ATOM 844 CA ASP A 56 25.786 14.400 0.680 1.00100.00 C ATOM 845 C ASP A 56 26.074 15.182 1.923 1.00100.00 C ATOM 846 O ASP A 56 25.313 15.160 2.895 1.00100.00 O ATOM 847 CB ASP A 56 24.304 13.941 0.601 1.00100.00 C ATOM 848 CG ASP A 56 23.992 13.382 -0.781 1.00100.00 C ATOM 849 OD1 ASP A 56 24.150 14.153 -1.752 1.00100.00 O ATOM 850 OD2 ASP A 56 23.604 12.196 -0.842 1.00100.00 O1- ATOM 0 H ASP A 56 26.510 12.467 0.883 1.00100.00 H new ATOM 0 HA ASP A 56 25.926 15.093 -0.150 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.111 13.182 1.359 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.645 14.782 0.817 1.00100.00 H new ATOM 855 N VAL A 57 27.223 15.884 1.918 1.00100.00 N ATOM 856 CA VAL A 57 27.602 16.717 3.027 1.00100.00 C ATOM 857 C VAL A 57 28.389 17.873 2.461 1.00100.00 C ATOM 858 O VAL A 57 28.954 17.790 1.368 1.00100.00 O ATOM 859 CB VAL A 57 28.372 15.998 4.151 1.00100.00 C ATOM 860 CG1 VAL A 57 29.825 15.751 3.750 1.00100.00 C ATOM 861 CG2 VAL A 57 28.337 16.803 5.451 1.00100.00 C ATOM 0 H VAL A 57 27.892 15.877 1.148 1.00100.00 H new ATOM 0 HA VAL A 57 26.693 17.052 3.527 1.00100.00 H new ATOM 0 HB VAL A 57 27.878 15.040 4.315 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.345 15.242 4.562 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.855 15.130 2.855 1.00100.00 H new ATOM 0 HG13 VAL A 57 30.314 16.704 3.547 1.00100.00 H new ATOM 0 HG21 VAL A 57 28.889 16.269 6.225 1.00100.00 H new ATOM 0 HG22 VAL A 57 28.794 17.779 5.287 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.303 16.936 5.769 1.00100.00 H new ATOM 871 N PHE A 58 28.399 18.994 3.214 1.00100.00 N ATOM 872 CA PHE A 58 29.109 20.207 2.897 1.00100.00 C ATOM 873 C PHE A 58 30.578 19.930 3.103 1.00100.00 C ATOM 874 O PHE A 58 30.946 19.080 3.916 1.00100.00 O ATOM 875 CB PHE A 58 28.764 21.357 3.869 1.00100.00 C ATOM 876 CG PHE A 58 27.285 21.660 3.906 1.00100.00 C ATOM 877 CD1 PHE A 58 26.440 20.916 4.741 1.00100.00 C ATOM 878 CD2 PHE A 58 26.755 22.670 3.091 1.00100.00 C ATOM 879 CE1 PHE A 58 25.065 21.185 4.765 1.00100.00 C ATOM 880 CE2 PHE A 58 25.379 22.938 3.116 1.00100.00 C ATOM 881 CZ PHE A 58 24.535 22.196 3.952 1.00100.00 C ATOM 0 H PHE A 58 27.884 19.059 4.092 1.00100.00 H new ATOM 0 HA PHE A 58 28.844 20.497 1.880 1.00100.00 H new ATOM 0 HB2 PHE A 58 29.103 21.095 4.871 1.00100.00 H new ATOM 0 HB3 PHE A 58 29.308 22.254 3.573 1.00100.00 H new ATOM 0 HD1 PHE A 58 26.849 20.136 5.366 1.00100.00 H new ATOM 0 HD2 PHE A 58 27.406 23.241 2.445 1.00100.00 H new ATOM 0 HE1 PHE A 58 24.414 20.613 5.410 1.00100.00 H new ATOM 0 HE2 PHE A 58 24.970 23.717 2.490 1.00100.00 H new ATOM 0 HZ PHE A 58 23.475 22.403 3.970 1.00100.00 H new ATOM 891 N ASP A 59 31.452 20.658 2.371 1.00100.00 N ATOM 892 CA ASP A 59 32.886 20.487 2.473 1.00100.00 C ATOM 893 C ASP A 59 33.472 20.771 3.847 1.00100.00 C ATOM 894 O ASP A 59 34.296 19.962 4.281 1.00100.00 O ATOM 895 CB ASP A 59 33.682 21.258 1.388 1.00100.00 C ATOM 896 CG ASP A 59 33.198 20.888 -0.009 1.00100.00 C ATOM 897 OD1 ASP A 59 33.047 19.672 -0.256 1.00100.00 O ATOM 898 OD2 ASP A 59 32.984 21.829 -0.804 1.00100.00 O1- ATOM 0 H ASP A 59 31.167 21.372 1.701 1.00100.00 H new ATOM 0 HA ASP A 59 33.008 19.419 2.295 1.00100.00 H new ATOM 0 HB2 ASP A 59 33.570 22.331 1.543 1.00100.00 H new ATOM 0 HB3 ASP A 59 34.744 21.031 1.481 1.00100.00 H new ATOM 903 N PRO A 60 33.105 21.872 4.588 1.00100.00 N ATOM 904 CA PRO A 60 33.643 22.136 5.907 1.00100.00 C ATOM 905 C PRO A 60 33.294 21.126 6.971 1.00100.00 C ATOM 906 O PRO A 60 34.041 21.063 7.949 1.00100.00 O ATOM 907 CB PRO A 60 33.199 23.551 6.280 1.00100.00 C ATOM 908 CG PRO A 60 31.920 23.720 5.463 1.00100.00 C ATOM 909 CD PRO A 60 32.208 22.934 4.184 1.00100.00 C ATOM 0 HA PRO A 60 34.728 22.047 5.860 1.00100.00 H new ATOM 0 HB2 PRO A 60 33.014 23.650 7.350 1.00100.00 H new ATOM 0 HB3 PRO A 60 33.951 24.295 6.017 1.00100.00 H new ATOM 0 HG2 PRO A 60 31.052 23.325 5.990 1.00100.00 H new ATOM 0 HG3 PRO A 60 31.714 24.769 5.252 1.00100.00 H new ATOM 0 HD2 PRO A 60 31.291 22.533 3.753 1.00100.00 H new ATOM 0 HD3 PRO A 60 32.665 23.569 3.425 1.00100.00 H new ATOM 917 N ASP A 61 32.184 20.358 6.820 1.00100.00 N ATOM 918 CA ASP A 61 31.789 19.393 7.819 1.00100.00 C ATOM 919 C ASP A 61 32.043 18.021 7.283 1.00100.00 C ATOM 920 O ASP A 61 31.494 17.641 6.247 1.00100.00 O ATOM 921 CB ASP A 61 30.276 19.442 8.155 1.00100.00 C ATOM 922 CG ASP A 61 29.906 20.787 8.766 1.00100.00 C ATOM 923 OD1 ASP A 61 30.504 21.119 9.813 1.00100.00 O ATOM 924 OD2 ASP A 61 29.036 21.461 8.175 1.00100.00 O1- ATOM 0 H ASP A 61 31.564 20.405 6.011 1.00100.00 H new ATOM 0 HA ASP A 61 32.362 19.628 8.716 1.00100.00 H new ATOM 0 HB2 ASP A 61 29.691 19.274 7.250 1.00100.00 H new ATOM 0 HB3 ASP A 61 30.026 18.640 8.849 1.00100.00 H new ATOM 929 N LEU A 62 32.899 17.240 7.981 1.00100.00 N ATOM 930 CA LEU A 62 33.186 15.901 7.546 1.00100.00 C ATOM 931 C LEU A 62 32.715 14.945 8.593 1.00100.00 C ATOM 932 O LEU A 62 33.160 14.966 9.744 1.00100.00 O ATOM 933 CB LEU A 62 34.670 15.638 7.211 1.00100.00 C ATOM 934 CG LEU A 62 35.172 16.585 6.117 1.00100.00 C ATOM 935 CD1 LEU A 62 36.666 16.348 5.907 1.00100.00 C ATOM 936 CD2 LEU A 62 34.440 16.343 4.796 1.00100.00 C ATOM 0 H LEU A 62 33.384 17.529 8.831 1.00100.00 H new ATOM 0 HA LEU A 62 32.653 15.756 6.606 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.275 15.764 8.109 1.00100.00 H new ATOM 0 HB3 LEU A 62 34.794 14.605 6.885 1.00100.00 H new ATOM 0 HG LEU A 62 34.983 17.611 6.433 1.00100.00 H new ATOM 0 HD11 LEU A 62 37.035 17.017 5.130 1.00100.00 H new ATOM 0 HD12 LEU A 62 37.200 16.543 6.837 1.00100.00 H new ATOM 0 HD13 LEU A 62 36.831 15.314 5.604 1.00100.00 H new ATOM 0 HD21 LEU A 62 34.818 17.030 4.039 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.607 15.316 4.470 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.372 16.510 4.936 1.00100.00 H new ATOM 948 N ASP A 63 31.773 14.077 8.162 1.00100.00 N ATOM 949 CA ASP A 63 31.147 13.059 8.964 1.00100.00 C ATOM 950 C ASP A 63 32.135 12.046 9.447 1.00100.00 C ATOM 951 O ASP A 63 32.074 11.626 10.600 1.00100.00 O ATOM 952 CB ASP A 63 30.058 12.274 8.203 1.00100.00 C ATOM 953 CG ASP A 63 28.784 13.083 7.977 1.00100.00 C ATOM 954 OD1 ASP A 63 28.653 14.152 8.612 1.00100.00 O ATOM 955 OD2 ASP A 63 27.954 12.607 7.173 1.00100.00 O1- ATOM 0 H ASP A 63 31.429 14.086 7.202 1.00100.00 H new ATOM 0 HA ASP A 63 30.701 13.606 9.795 1.00100.00 H new ATOM 0 HB2 ASP A 63 30.455 11.956 7.239 1.00100.00 H new ATOM 0 HB3 ASP A 63 29.813 11.370 8.761 1.00100.00 H new ATOM 960 N MET A 64 33.070 11.633 8.561 1.00100.00 N ATOM 961 CA MET A 64 34.089 10.657 8.857 1.00100.00 C ATOM 962 C MET A 64 35.006 11.123 9.957 1.00100.00 C ATOM 963 O MET A 64 35.239 10.393 10.923 1.00100.00 O ATOM 964 CB MET A 64 34.966 10.363 7.625 1.00100.00 C ATOM 965 CG MET A 64 34.112 9.789 6.496 1.00100.00 C ATOM 966 SD MET A 64 35.040 9.406 4.990 1.00100.00 S ATOM 967 CE MET A 64 36.147 8.128 5.638 1.00100.00 C ATOM 0 H MET A 64 33.120 11.989 7.607 1.00100.00 H new ATOM 0 HA MET A 64 33.556 9.758 9.167 1.00100.00 H new ATOM 0 HB2 MET A 64 35.456 11.278 7.291 1.00100.00 H new ATOM 0 HB3 MET A 64 35.754 9.658 7.890 1.00100.00 H new ATOM 0 HG2 MET A 64 33.623 8.881 6.850 1.00100.00 H new ATOM 0 HG3 MET A 64 33.324 10.501 6.253 1.00100.00 H new ATOM 0 HE1 MET A 64 36.564 7.554 4.810 1.00100.00 H new ATOM 0 HE2 MET A 64 36.956 8.597 6.198 1.00100.00 H new ATOM 0 HE3 MET A 64 35.588 7.462 6.296 1.00100.00 H new ATOM 977 N GLU A 65 35.436 12.402 9.876 1.00100.00 N ATOM 978 CA GLU A 65 36.320 13.023 10.823 1.00100.00 C ATOM 979 C GLU A 65 35.769 13.177 12.203 1.00100.00 C ATOM 980 O GLU A 65 36.482 12.891 13.167 1.00100.00 O ATOM 981 CB GLU A 65 36.791 14.419 10.366 1.00100.00 C ATOM 982 CG GLU A 65 37.522 14.330 9.027 1.00100.00 C ATOM 983 CD GLU A 65 38.743 13.426 9.122 1.00100.00 C ATOM 984 OE1 GLU A 65 39.656 13.784 9.897 1.00100.00 O ATOM 985 OE2 GLU A 65 38.741 12.391 8.419 1.00100.00 O1- ATOM 0 H GLU A 65 35.156 13.028 9.120 1.00100.00 H new ATOM 0 HA GLU A 65 37.151 12.318 10.862 1.00100.00 H new ATOM 0 HB2 GLU A 65 35.934 15.086 10.274 1.00100.00 H new ATOM 0 HB3 GLU A 65 37.451 14.850 11.119 1.00100.00 H new ATOM 0 HG2 GLU A 65 36.843 13.949 8.264 1.00100.00 H new ATOM 0 HG3 GLU A 65 37.829 15.327 8.711 1.00100.00 H new ATOM 992 N VAL A 66 34.483 13.593 12.332 1.00100.00 N ATOM 993 CA VAL A 66 33.921 13.817 13.642 1.00100.00 C ATOM 994 C VAL A 66 32.927 12.730 13.937 1.00100.00 C ATOM 995 O VAL A 66 31.982 12.504 13.184 1.00100.00 O ATOM 996 CB VAL A 66 33.261 15.190 13.772 1.00100.00 C ATOM 997 CG1 VAL A 66 32.760 15.398 15.202 1.00100.00 C ATOM 998 CG2 VAL A 66 34.270 16.286 13.427 1.00100.00 C ATOM 0 H VAL A 66 33.849 13.770 11.553 1.00100.00 H new ATOM 0 HA VAL A 66 34.735 13.795 14.367 1.00100.00 H new ATOM 0 HB VAL A 66 32.418 15.240 13.083 1.00100.00 H new ATOM 0 HG11 VAL A 66 32.292 16.379 15.284 1.00100.00 H new ATOM 0 HG12 VAL A 66 32.031 14.626 15.448 1.00100.00 H new ATOM 0 HG13 VAL A 66 33.600 15.338 15.894 1.00100.00 H new ATOM 0 HG21 VAL A 66 33.794 17.262 13.521 1.00100.00 H new ATOM 0 HG22 VAL A 66 35.118 16.228 14.110 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.619 16.150 12.403 1.00100.00 H new ATOM 1008 N VAL A 67 33.162 12.029 15.069 1.00100.00 N ATOM 1009 CA VAL A 67 32.341 10.946 15.566 1.00100.00 C ATOM 1010 C VAL A 67 30.964 11.466 15.919 1.00100.00 C ATOM 1011 O VAL A 67 29.953 10.847 15.578 1.00100.00 O ATOM 1012 CB VAL A 67 32.999 10.281 16.774 1.00100.00 C ATOM 1013 CG1 VAL A 67 32.111 9.155 17.304 1.00100.00 C ATOM 1014 CG2 VAL A 67 34.358 9.704 16.377 1.00100.00 C ATOM 0 H VAL A 67 33.963 12.224 15.670 1.00100.00 H new ATOM 0 HA VAL A 67 32.240 10.192 14.785 1.00100.00 H new ATOM 0 HB VAL A 67 33.135 11.032 17.552 1.00100.00 H new ATOM 0 HG11 VAL A 67 32.590 8.688 18.165 1.00100.00 H new ATOM 0 HG12 VAL A 67 31.146 9.563 17.603 1.00100.00 H new ATOM 0 HG13 VAL A 67 31.963 8.410 16.523 1.00100.00 H new ATOM 0 HG21 VAL A 67 34.820 9.232 17.244 1.00100.00 H new ATOM 0 HG22 VAL A 67 34.223 8.963 15.589 1.00100.00 H new ATOM 0 HG23 VAL A 67 35.002 10.505 16.014 1.00100.00 H new ATOM 1024 N PHE A 68 30.907 12.635 16.598 1.00100.00 N ATOM 1025 CA PHE A 68 29.669 13.243 17.002 1.00100.00 C ATOM 1026 C PHE A 68 28.954 13.881 15.854 1.00100.00 C ATOM 1027 O PHE A 68 29.575 14.386 14.915 1.00100.00 O ATOM 1028 CB PHE A 68 29.817 14.270 18.147 1.00100.00 C ATOM 1029 CG PHE A 68 30.392 13.661 19.402 1.00100.00 C ATOM 1030 CD1 PHE A 68 31.776 13.476 19.521 1.00100.00 C ATOM 1031 CD2 PHE A 68 29.539 13.261 20.440 1.00100.00 C ATOM 1032 CE1 PHE A 68 32.307 12.890 20.677 1.00100.00 C ATOM 1033 CE2 PHE A 68 30.072 12.678 21.598 1.00100.00 C ATOM 1034 CZ PHE A 68 31.455 12.491 21.716 1.00100.00 C ATOM 0 H PHE A 68 31.735 13.166 16.870 1.00100.00 H new ATOM 0 HA PHE A 68 29.074 12.413 17.384 1.00100.00 H new ATOM 0 HB2 PHE A 68 30.459 15.087 17.817 1.00100.00 H new ATOM 0 HB3 PHE A 68 28.842 14.702 18.371 1.00100.00 H new ATOM 0 HD1 PHE A 68 32.433 13.785 18.722 1.00100.00 H new ATOM 0 HD2 PHE A 68 28.472 13.402 20.348 1.00100.00 H new ATOM 0 HE1 PHE A 68 33.373 12.746 20.768 1.00100.00 H new ATOM 0 HE2 PHE A 68 29.416 12.373 22.400 1.00100.00 H new ATOM 0 HZ PHE A 68 31.865 12.039 22.607 1.00100.00 H new ATOM 1044 N GLU A 69 27.602 13.838 15.932 1.00100.00 N ATOM 1045 CA GLU A 69 26.675 14.381 14.966 1.00100.00 C ATOM 1046 C GLU A 69 26.908 13.889 13.558 1.00100.00 C ATOM 1047 O GLU A 69 26.850 14.647 12.585 1.00100.00 O ATOM 1048 CB GLU A 69 26.583 15.928 15.014 1.00100.00 C ATOM 1049 CG GLU A 69 26.202 16.395 16.417 1.00100.00 C ATOM 1050 CD GLU A 69 26.096 17.913 16.469 1.00100.00 C ATOM 1051 OE1 GLU A 69 27.140 18.546 16.735 1.00100.00 O ATOM 1052 OE2 GLU A 69 24.974 18.412 16.236 1.00100.00 O1- ATOM 0 H GLU A 69 27.126 13.397 16.719 1.00100.00 H new ATOM 0 HA GLU A 69 25.705 13.991 15.273 1.00100.00 H new ATOM 0 HB2 GLU A 69 27.539 16.365 14.726 1.00100.00 H new ATOM 0 HB3 GLU A 69 25.843 16.277 14.294 1.00100.00 H new ATOM 0 HG2 GLU A 69 25.251 15.949 16.708 1.00100.00 H new ATOM 0 HG3 GLU A 69 26.948 16.053 17.135 1.00100.00 H new ATOM 1059 N THR A 70 27.181 12.572 13.432 1.00100.00 N ATOM 1060 CA THR A 70 27.406 11.950 12.155 1.00100.00 C ATOM 1061 C THR A 70 26.035 11.675 11.596 1.00100.00 C ATOM 1062 O THR A 70 25.163 11.140 12.287 1.00100.00 O ATOM 1063 CB THR A 70 28.219 10.674 12.255 1.00100.00 C ATOM 1064 OG1 THR A 70 29.526 10.995 12.680 1.00100.00 O ATOM 1065 CG2 THR A 70 28.276 9.968 10.904 1.00100.00 C ATOM 0 H THR A 70 27.246 11.932 14.223 1.00100.00 H new ATOM 0 HA THR A 70 27.993 12.604 11.511 1.00100.00 H new ATOM 0 HB THR A 70 27.747 10.004 12.974 1.00100.00 H new ATOM 0 HG1 THR A 70 29.580 10.922 13.656 1.00100.00 H new ATOM 0 HG21 THR A 70 28.864 9.054 10.995 1.00100.00 H new ATOM 0 HG22 THR A 70 27.265 9.719 10.581 1.00100.00 H new ATOM 0 HG23 THR A 70 28.740 10.626 10.169 1.00100.00 H new ATOM 1073 N GLN A 71 25.831 12.079 10.321 1.00100.00 N ATOM 1074 CA GLN A 71 24.585 11.901 9.618 1.00100.00 C ATOM 1075 C GLN A 71 24.391 10.407 9.317 1.00100.00 C ATOM 1076 O GLN A 71 23.237 9.933 9.475 1.00100.00 O ATOM 1077 CB GLN A 71 24.530 12.611 8.247 1.00100.00 C ATOM 1078 CG GLN A 71 24.882 14.096 8.319 1.00100.00 C ATOM 1079 CD GLN A 71 24.847 14.714 6.923 1.00100.00 C ATOM 1080 OE1 GLN A 71 23.978 15.532 6.625 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.786 14.316 6.060 1.00100.00 N ATOM 1082 OXT GLN A 71 25.397 9.770 8.936 1.00100.00 O1- ATOM 0 H GLN A 71 26.550 12.541 9.764 1.00100.00 H new ATOM 0 HA GLN A 71 23.819 12.325 10.267 1.00100.00 H new ATOM 0 HB2 GLN A 71 25.217 12.115 7.561 1.00100.00 H new ATOM 0 HB3 GLN A 71 23.529 12.502 7.830 1.00100.00 H new ATOM 0 HG2 GLN A 71 24.178 14.613 8.971 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.873 14.222 8.756 1.00100.00 H new ATOM 0 HE21 GLN A 71 26.488 13.635 6.349 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.800 14.693 5.112 1.00100.00 H new