USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 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 16 HIS : no HE2:sc= -1.14 X(o=-1.1,f=-1.4) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.0381 X(o=-1.1,f=-1.4) USER MOD Set 2.1: A 14 CYS SG : rot -117:sc= -6.59! USER MOD Set 2.2: A 23 CYS SG : rot -14:sc= -2.45! USER MOD Single : A 1 GLY N :NH3+ -160:sc= 0.00559 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0803 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 -1:sc= 0.153 USER MOD Single : A 8 THR OG1 : rot 71:sc= 0.345 USER MOD Single : A 9 MET CE :methyl 136:sc= -0.0337 (180deg=-0.58) USER MOD Single : A 11 GLN : amide:sc= -1.77 K(o=-1.8,f=-0.02) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -158:sc= -0.209 (180deg=-0.963) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.381 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0.186 (180deg=0.000518) USER MOD Single : A 26 CYS SG : rot 59:sc= -3.51! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.00762 K(o=-0.0076,f=-1.1!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= 0.878 (180deg=-0.0469) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 97:sc= 0.576 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 163:sc= -0.0683 (180deg=-0.474) USER MOD Single : A 70 THR OG1 : rot 92:sc= 0.8 USER MOD Single : A 71 GLN : amide:sc= 0.167 K(o=0.17,f=0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.774 -9.373 1.440 1.00100.00 N ATOM 2 CA GLY A 1 -14.456 -8.890 0.078 1.00100.00 C ATOM 3 C GLY A 1 -14.100 -10.057 -0.779 1.00100.00 C ATOM 4 O GLY A 1 -14.777 -11.087 -0.757 1.00100.00 O ATOM 0 H1 GLY A 1 -15.335 -8.655 1.941 1.00100.00 H new ATOM 0 H2 GLY A 1 -15.319 -10.256 1.377 1.00100.00 H new ATOM 0 H3 GLY A 1 -13.891 -9.548 1.961 1.00100.00 H new ATOM 0 HA2 GLY A 1 -15.311 -8.360 -0.343 1.00100.00 H new ATOM 0 HA3 GLY A 1 -13.628 -8.182 0.113 1.00100.00 H new ATOM 10 N SER A 2 -13.014 -9.894 -1.570 1.00100.00 N ATOM 11 CA SER A 2 -12.528 -10.930 -2.444 1.00100.00 C ATOM 12 C SER A 2 -11.722 -11.907 -1.623 1.00100.00 C ATOM 13 O SER A 2 -11.385 -11.637 -0.465 1.00100.00 O ATOM 14 CB SER A 2 -11.669 -10.384 -3.609 1.00100.00 C ATOM 15 OG SER A 2 -11.380 -11.414 -4.528 1.00100.00 O ATOM 0 H SER A 2 -12.467 -9.034 -1.604 1.00100.00 H new ATOM 0 HA SER A 2 -13.390 -11.417 -2.900 1.00100.00 H new ATOM 0 HB2 SER A 2 -12.199 -9.576 -4.113 1.00100.00 H new ATOM 0 HB3 SER A 2 -10.742 -9.963 -3.220 1.00100.00 H new ATOM 0 HG SER A 2 -10.838 -11.056 -5.261 1.00100.00 H new ATOM 21 N THR A 3 -11.411 -13.088 -2.214 1.00100.00 N ATOM 22 CA THR A 3 -10.651 -14.119 -1.552 1.00100.00 C ATOM 23 C THR A 3 -9.198 -13.740 -1.727 1.00100.00 C ATOM 24 O THR A 3 -8.448 -14.297 -2.535 1.00100.00 O ATOM 25 CB THR A 3 -10.948 -15.503 -2.092 1.00100.00 C ATOM 26 OG1 THR A 3 -12.333 -15.750 -2.001 1.00100.00 O ATOM 27 CG2 THR A 3 -10.202 -16.563 -1.284 1.00100.00 C ATOM 0 H THR A 3 -11.692 -13.329 -3.164 1.00100.00 H new ATOM 0 HA THR A 3 -10.920 -14.178 -0.497 1.00100.00 H new ATOM 0 HB THR A 3 -10.622 -15.551 -3.131 1.00100.00 H new ATOM 0 HG1 THR A 3 -12.530 -16.644 -2.351 1.00100.00 H new ATOM 0 HG21 THR A 3 -10.427 -17.551 -1.685 1.00100.00 H new ATOM 0 HG22 THR A 3 -9.129 -16.381 -1.348 1.00100.00 H new ATOM 0 HG23 THR A 3 -10.517 -16.514 -0.242 1.00100.00 H new ATOM 35 N ALA A 4 -8.814 -12.706 -0.960 1.00100.00 N ATOM 36 CA ALA A 4 -7.498 -12.146 -0.924 1.00100.00 C ATOM 37 C ALA A 4 -7.241 -11.803 0.509 1.00100.00 C ATOM 38 O ALA A 4 -8.169 -11.633 1.308 1.00100.00 O ATOM 39 CB ALA A 4 -7.372 -10.850 -1.750 1.00100.00 C ATOM 0 H ALA A 4 -9.459 -12.233 -0.328 1.00100.00 H new ATOM 0 HA ALA A 4 -6.793 -12.864 -1.344 1.00100.00 H new ATOM 0 HB1 ALA A 4 -6.351 -10.474 -1.683 1.00100.00 H new ATOM 0 HB2 ALA A 4 -7.615 -11.058 -2.792 1.00100.00 H new ATOM 0 HB3 ALA A 4 -8.061 -10.101 -1.359 1.00100.00 H new ATOM 45 N MET A 5 -5.941 -11.699 0.861 1.00100.00 N ATOM 46 CA MET A 5 -5.528 -11.378 2.200 1.00100.00 C ATOM 47 C MET A 5 -5.993 -10.007 2.598 1.00100.00 C ATOM 48 O MET A 5 -6.161 -9.128 1.753 1.00100.00 O ATOM 49 CB MET A 5 -4.002 -11.492 2.431 1.00100.00 C ATOM 50 CG MET A 5 -3.288 -10.425 1.606 1.00100.00 C ATOM 51 SD MET A 5 -1.482 -10.476 1.693 1.00100.00 S ATOM 52 CE MET A 5 -1.199 -11.956 0.690 1.00100.00 C ATOM 0 H MET A 5 -5.168 -11.839 0.210 1.00100.00 H new ATOM 0 HA MET A 5 -6.003 -12.130 2.831 1.00100.00 H new ATOM 0 HB2 MET A 5 -3.772 -11.365 3.489 1.00100.00 H new ATOM 0 HB3 MET A 5 -3.652 -12.484 2.145 1.00100.00 H new ATOM 0 HG2 MET A 5 -3.590 -10.530 0.564 1.00100.00 H new ATOM 0 HG3 MET A 5 -3.626 -9.443 1.938 1.00100.00 H new ATOM 0 HE1 MET A 5 -0.685 -12.708 1.288 1.00100.00 H new ATOM 0 HE2 MET A 5 -2.155 -12.354 0.350 1.00100.00 H new ATOM 0 HE3 MET A 5 -0.586 -11.698 -0.174 1.00100.00 H new ATOM 62 N ALA A 6 -6.453 -9.915 3.866 1.00100.00 N ATOM 63 CA ALA A 6 -6.966 -8.723 4.492 1.00100.00 C ATOM 64 C ALA A 6 -8.157 -8.132 3.773 1.00100.00 C ATOM 65 O ALA A 6 -8.348 -6.913 3.758 1.00100.00 O ATOM 66 CB ALA A 6 -5.865 -7.654 4.713 1.00100.00 C ATOM 0 H ALA A 6 -6.468 -10.720 4.492 1.00100.00 H new ATOM 0 HA ALA A 6 -7.321 -9.046 5.471 1.00100.00 H new ATOM 0 HB1 ALA A 6 -6.301 -6.775 5.187 1.00100.00 H new ATOM 0 HB2 ALA A 6 -5.085 -8.063 5.355 1.00100.00 H new ATOM 0 HB3 ALA A 6 -5.434 -7.372 3.752 1.00100.00 H new ATOM 72 N THR A 7 -8.998 -9.023 3.180 1.00100.00 N ATOM 73 CA THR A 7 -10.208 -8.715 2.452 1.00100.00 C ATOM 74 C THR A 7 -10.028 -7.651 1.399 1.00100.00 C ATOM 75 O THR A 7 -10.787 -6.681 1.335 1.00100.00 O ATOM 76 CB THR A 7 -11.434 -8.479 3.322 1.00100.00 C ATOM 77 OG1 THR A 7 -11.224 -7.363 4.159 1.00100.00 O ATOM 78 CG2 THR A 7 -11.715 -9.714 4.179 1.00100.00 C ATOM 0 H THR A 7 -8.817 -10.026 3.213 1.00100.00 H new ATOM 0 HA THR A 7 -10.423 -9.638 1.914 1.00100.00 H new ATOM 0 HB THR A 7 -12.290 -8.288 2.675 1.00100.00 H new ATOM 0 HG1 THR A 7 -10.327 -7.001 4.003 1.00100.00 H new ATOM 0 HG21 THR A 7 -12.594 -9.535 4.798 1.00100.00 H new ATOM 0 HG22 THR A 7 -11.895 -10.572 3.532 1.00100.00 H new ATOM 0 HG23 THR A 7 -10.856 -9.916 4.819 1.00100.00 H new ATOM 86 N THR A 8 -8.978 -7.810 0.560 1.00100.00 N ATOM 87 CA THR A 8 -8.692 -6.864 -0.491 1.00100.00 C ATOM 88 C THR A 8 -9.750 -7.009 -1.566 1.00100.00 C ATOM 89 O THR A 8 -10.093 -8.116 -1.982 1.00100.00 O ATOM 90 CB THR A 8 -7.299 -7.048 -1.069 1.00100.00 C ATOM 91 OG1 THR A 8 -6.355 -7.037 -0.029 1.00100.00 O ATOM 92 CG2 THR A 8 -6.940 -5.950 -2.064 1.00100.00 C ATOM 0 H THR A 8 -8.326 -8.593 0.608 1.00100.00 H new ATOM 0 HA THR A 8 -8.716 -5.857 -0.074 1.00100.00 H new ATOM 0 HB THR A 8 -7.289 -8.002 -1.595 1.00100.00 H new ATOM 0 HG1 THR A 8 -6.438 -7.860 0.497 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.936 -6.123 -2.451 1.00100.00 H new ATOM 0 HG22 THR A 8 -7.653 -5.959 -2.889 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.974 -4.981 -1.565 1.00100.00 H new ATOM 100 N MET A 9 -10.305 -5.852 -2.000 1.00100.00 N ATOM 101 CA MET A 9 -11.322 -5.757 -3.023 1.00100.00 C ATOM 102 C MET A 9 -10.719 -5.570 -4.397 1.00100.00 C ATOM 103 O MET A 9 -11.437 -5.607 -5.398 1.00100.00 O ATOM 104 CB MET A 9 -12.281 -4.572 -2.788 1.00100.00 C ATOM 105 CG MET A 9 -13.373 -4.914 -1.777 1.00100.00 C ATOM 106 SD MET A 9 -12.813 -5.200 -0.082 1.00100.00 S ATOM 107 CE MET A 9 -12.210 -3.541 0.319 1.00100.00 C ATOM 0 H MET A 9 -10.035 -4.943 -1.623 1.00100.00 H new ATOM 0 HA MET A 9 -11.869 -6.698 -2.968 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.714 -3.711 -2.433 1.00100.00 H new ATOM 0 HB3 MET A 9 -12.740 -4.283 -3.734 1.00100.00 H new ATOM 0 HG2 MET A 9 -14.100 -4.102 -1.767 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.896 -5.806 -2.123 1.00100.00 H new ATOM 0 HE1 MET A 9 -12.545 -3.264 1.318 1.00100.00 H new ATOM 0 HE2 MET A 9 -11.121 -3.532 0.286 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.601 -2.827 -0.406 1.00100.00 H new ATOM 117 N GLU A 10 -9.365 -5.518 -4.472 1.00100.00 N ATOM 118 CA GLU A 10 -8.554 -5.339 -5.652 1.00100.00 C ATOM 119 C GLU A 10 -8.856 -4.060 -6.393 1.00100.00 C ATOM 120 O GLU A 10 -8.807 -3.989 -7.623 1.00100.00 O ATOM 121 CB GLU A 10 -8.552 -6.585 -6.575 1.00100.00 C ATOM 122 CG GLU A 10 -8.129 -7.815 -5.770 1.00100.00 C ATOM 123 CD GLU A 10 -8.080 -9.070 -6.632 1.00100.00 C ATOM 124 OE1 GLU A 10 -8.868 -9.134 -7.601 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -7.258 -9.951 -6.299 1.00100.00 O ATOM 0 H GLU A 10 -8.791 -5.609 -3.634 1.00100.00 H new ATOM 0 HA GLU A 10 -7.531 -5.232 -5.291 1.00100.00 H new ATOM 0 HB2 GLU A 10 -9.544 -6.738 -6.999 1.00100.00 H new ATOM 0 HB3 GLU A 10 -7.869 -6.431 -7.410 1.00100.00 H new ATOM 0 HG2 GLU A 10 -7.148 -7.640 -5.328 1.00100.00 H new ATOM 0 HG3 GLU A 10 -8.827 -7.967 -4.947 1.00100.00 H new ATOM 132 N GLN A 11 -9.162 -2.998 -5.611 1.00100.00 N ATOM 133 CA GLN A 11 -9.449 -1.689 -6.132 1.00100.00 C ATOM 134 C GLN A 11 -8.487 -0.668 -5.561 1.00100.00 C ATOM 135 O GLN A 11 -8.803 0.520 -5.486 1.00100.00 O ATOM 136 CB GLN A 11 -10.932 -1.258 -5.972 1.00100.00 C ATOM 137 CG GLN A 11 -11.406 -1.332 -4.526 1.00100.00 C ATOM 138 CD GLN A 11 -12.854 -0.874 -4.406 1.00100.00 C ATOM 139 OE1 GLN A 11 -13.191 0.235 -4.811 1.00100.00 O ATOM 140 NE2 GLN A 11 -13.711 -1.729 -3.843 1.00100.00 N ATOM 0 H GLN A 11 -9.211 -3.052 -4.594 1.00100.00 H new ATOM 0 HA GLN A 11 -9.295 -1.742 -7.210 1.00100.00 H new ATOM 0 HB2 GLN A 11 -11.053 -0.239 -6.339 1.00100.00 H new ATOM 0 HB3 GLN A 11 -11.562 -1.897 -6.591 1.00100.00 H new ATOM 0 HG2 GLN A 11 -11.312 -2.354 -4.160 1.00100.00 H new ATOM 0 HG3 GLN A 11 -10.770 -0.709 -3.898 1.00100.00 H new ATOM 0 HE21 GLN A 11 -13.385 -2.640 -3.521 1.00100.00 H new ATOM 0 HE22 GLN A 11 -14.692 -1.471 -3.735 1.00100.00 H new ATOM 149 N GLU A 12 -7.268 -1.129 -5.163 1.00100.00 N ATOM 150 CA GLU A 12 -6.196 -0.331 -4.609 1.00100.00 C ATOM 151 C GLU A 12 -6.561 0.530 -3.424 1.00100.00 C ATOM 152 O GLU A 12 -6.342 1.745 -3.415 1.00100.00 O ATOM 153 CB GLU A 12 -5.423 0.465 -5.689 1.00100.00 C ATOM 154 CG GLU A 12 -4.777 -0.477 -6.703 1.00100.00 C ATOM 155 CD GLU A 12 -3.953 0.287 -7.735 1.00100.00 C ATOM 156 OE1 GLU A 12 -3.920 1.534 -7.643 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -3.366 -0.397 -8.601 1.00100.00 O ATOM 0 H GLU A 12 -7.020 -2.116 -5.233 1.00100.00 H new ATOM 0 HA GLU A 12 -5.518 -1.078 -4.195 1.00100.00 H new ATOM 0 HB2 GLU A 12 -6.103 1.146 -6.201 1.00100.00 H new ATOM 0 HB3 GLU A 12 -4.656 1.077 -5.215 1.00100.00 H new ATOM 0 HG2 GLU A 12 -4.138 -1.190 -6.182 1.00100.00 H new ATOM 0 HG3 GLU A 12 -5.551 -1.053 -7.209 1.00100.00 H new ATOM 164 N ILE A 13 -7.163 -0.113 -2.395 1.00100.00 N ATOM 165 CA ILE A 13 -7.573 0.593 -1.209 1.00100.00 C ATOM 166 C ILE A 13 -6.657 0.326 -0.045 1.00100.00 C ATOM 167 O ILE A 13 -6.432 -0.815 0.364 1.00100.00 O ATOM 168 CB ILE A 13 -9.024 0.343 -0.786 1.00100.00 C ATOM 169 CG1 ILE A 13 -9.370 -1.121 -0.460 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.928 0.891 -1.887 1.00100.00 C ATOM 171 CD1 ILE A 13 -9.148 -2.120 -1.597 1.00100.00 C ATOM 0 H ILE A 13 -7.364 -1.113 -2.384 1.00100.00 H new ATOM 0 HA ILE A 13 -7.505 1.643 -1.494 1.00100.00 H new ATOM 0 HB ILE A 13 -9.181 0.860 0.161 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.774 -1.435 0.397 1.00100.00 H new ATOM 0 HG13 ILE A 13 -10.416 -1.170 -0.156 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.971 0.728 -1.616 1.00100.00 H new ATOM 0 HG22 ILE A 13 -9.747 1.959 -2.008 1.00100.00 H new ATOM 0 HG23 ILE A 13 -9.712 0.378 -2.824 1.00100.00 H new ATOM 0 HD11 ILE A 13 -9.422 -3.120 -1.261 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.765 -1.842 -2.451 1.00100.00 H new ATOM 0 HD13 ILE A 13 -8.098 -2.111 -1.890 1.00100.00 H new ATOM 183 N CYS A 14 -6.062 1.428 0.449 1.00100.00 N ATOM 184 CA CYS A 14 -5.161 1.505 1.576 1.00100.00 C ATOM 185 C CYS A 14 -5.022 2.950 1.961 1.00100.00 C ATOM 186 O CYS A 14 -5.633 3.832 1.348 1.00100.00 O ATOM 187 CB CYS A 14 -3.733 0.966 1.353 1.00100.00 C ATOM 188 SG CYS A 14 -3.798 -0.810 1.062 1.00100.00 S ATOM 0 H CYS A 14 -6.221 2.344 0.029 1.00100.00 H new ATOM 0 HA CYS A 14 -5.611 0.868 2.337 1.00100.00 H new ATOM 0 HB2 CYS A 14 -3.273 1.468 0.502 1.00100.00 H new ATOM 0 HB3 CYS A 14 -3.112 1.180 2.223 1.00100.00 H new ATOM 0 HG CYS A 14 -3.153 -1.428 2.006 1.00100.00 H new ATOM 193 N ALA A 15 -4.244 3.222 3.045 1.00100.00 N ATOM 194 CA ALA A 15 -3.947 4.562 3.502 1.00100.00 C ATOM 195 C ALA A 15 -3.192 5.233 2.373 1.00100.00 C ATOM 196 O ALA A 15 -3.452 6.390 2.040 1.00100.00 O ATOM 197 CB ALA A 15 -3.043 4.574 4.751 1.00100.00 C ATOM 0 H ALA A 15 -3.813 2.494 3.615 1.00100.00 H new ATOM 0 HA ALA A 15 -4.877 5.065 3.768 1.00100.00 H new ATOM 0 HB1 ALA A 15 -2.851 5.604 5.052 1.00100.00 H new ATOM 0 HB2 ALA A 15 -3.539 4.045 5.565 1.00100.00 H new ATOM 0 HB3 ALA A 15 -2.098 4.081 4.521 1.00100.00 H new ATOM 203 N HIS A 16 -2.240 4.480 1.765 1.00100.00 N ATOM 204 CA HIS A 16 -1.454 4.901 0.638 1.00100.00 C ATOM 205 C HIS A 16 -2.156 4.434 -0.625 1.00100.00 C ATOM 206 O HIS A 16 -3.275 3.920 -0.578 1.00100.00 O ATOM 207 CB HIS A 16 0.029 4.484 0.728 1.00100.00 C ATOM 208 CG HIS A 16 0.710 5.125 1.905 1.00100.00 C ATOM 209 ND1 HIS A 16 1.252 6.389 1.938 1.00100.00 N ATOM 210 CD2 HIS A 16 0.849 4.579 3.149 1.00100.00 C ATOM 211 CE1 HIS A 16 1.720 6.588 3.184 1.00100.00 C ATOM 212 NE2 HIS A 16 1.500 5.515 3.959 1.00100.00 N ATOM 0 H HIS A 16 -2.012 3.536 2.077 1.00100.00 H new ATOM 0 HA HIS A 16 -1.394 5.989 0.624 1.00100.00 H new ATOM 0 HB2 HIS A 16 0.099 3.399 0.812 1.00100.00 H new ATOM 0 HB3 HIS A 16 0.544 4.766 -0.190 1.00100.00 H new ATOM 0 HD1 HIS A 16 1.292 7.051 1.163 1.00100.00 H new ATOM 0 HD2 HIS A 16 0.515 3.598 3.453 1.00100.00 H new ATOM 0 HE1 HIS A 16 2.208 7.492 3.516 1.00100.00 H new ATOM 220 N SER A 17 -1.515 4.626 -1.796 1.00100.00 N ATOM 221 CA SER A 17 -2.065 4.300 -3.085 1.00100.00 C ATOM 222 C SER A 17 -2.442 2.880 -3.414 1.00100.00 C ATOM 223 O SER A 17 -3.508 2.669 -3.991 1.00100.00 O ATOM 224 CB SER A 17 -1.144 4.811 -4.217 1.00100.00 C ATOM 225 OG SER A 17 0.111 4.172 -4.140 1.00100.00 O ATOM 0 H SER A 17 -0.577 5.024 -1.850 1.00100.00 H new ATOM 0 HA SER A 17 -3.026 4.810 -3.013 1.00100.00 H new ATOM 0 HB2 SER A 17 -1.602 4.616 -5.187 1.00100.00 H new ATOM 0 HB3 SER A 17 -1.018 5.891 -4.136 1.00100.00 H new ATOM 0 HG SER A 17 0.689 4.499 -4.861 1.00100.00 H new ATOM 231 N MET A 18 -1.600 1.888 -3.054 1.00100.00 N ATOM 232 CA MET A 18 -1.845 0.502 -3.386 1.00100.00 C ATOM 233 C MET A 18 -2.744 -0.299 -2.474 1.00100.00 C ATOM 234 O MET A 18 -3.552 0.274 -1.748 1.00100.00 O ATOM 235 CB MET A 18 -0.545 -0.262 -3.700 1.00100.00 C ATOM 236 CG MET A 18 0.240 0.401 -4.828 1.00100.00 C ATOM 237 SD MET A 18 -0.612 0.334 -6.427 1.00100.00 S ATOM 238 CE MET A 18 -0.713 -1.466 -6.632 1.00100.00 C ATOM 0 H MET A 18 -0.740 2.043 -2.528 1.00100.00 H new ATOM 0 HA MET A 18 -2.446 0.600 -4.290 1.00100.00 H new ATOM 0 HB2 MET A 18 0.075 -0.310 -2.804 1.00100.00 H new ATOM 0 HB3 MET A 18 -0.784 -1.289 -3.977 1.00100.00 H new ATOM 0 HG2 MET A 18 0.428 1.443 -4.567 1.00100.00 H new ATOM 0 HG3 MET A 18 1.211 -0.085 -4.921 1.00100.00 H new ATOM 0 HE1 MET A 18 -0.838 -1.705 -7.688 1.00100.00 H new ATOM 0 HE2 MET A 18 0.203 -1.926 -6.262 1.00100.00 H new ATOM 0 HE3 MET A 18 -1.564 -1.849 -6.069 1.00100.00 H new ATOM 248 N THR A 19 -2.908 -1.604 -2.831 1.00100.00 N ATOM 249 CA THR A 19 -3.724 -2.592 -2.158 1.00100.00 C ATOM 250 C THR A 19 -3.128 -3.021 -0.842 1.00100.00 C ATOM 251 O THR A 19 -1.968 -2.728 -0.547 1.00100.00 O ATOM 252 CB THR A 19 -3.928 -3.866 -2.966 1.00100.00 C ATOM 253 OG1 THR A 19 -2.678 -4.450 -3.246 1.00100.00 O ATOM 254 CG2 THR A 19 -4.663 -3.571 -4.272 1.00100.00 C ATOM 0 H THR A 19 -2.436 -1.992 -3.647 1.00100.00 H new ATOM 0 HA THR A 19 -4.678 -2.085 -2.016 1.00100.00 H new ATOM 0 HB THR A 19 -4.534 -4.556 -2.379 1.00100.00 H new ATOM 0 HG1 THR A 19 -2.809 -5.271 -3.765 1.00100.00 H new ATOM 0 HG21 THR A 19 -4.797 -4.497 -4.831 1.00100.00 H new ATOM 0 HG22 THR A 19 -5.638 -3.137 -4.051 1.00100.00 H new ATOM 0 HG23 THR A 19 -4.080 -2.869 -4.867 1.00100.00 H new ATOM 262 N PHE A 20 -3.938 -3.744 -0.019 1.00100.00 N ATOM 263 CA PHE A 20 -3.547 -4.246 1.285 1.00100.00 C ATOM 264 C PHE A 20 -2.375 -5.179 1.140 1.00100.00 C ATOM 265 O PHE A 20 -1.443 -5.138 1.942 1.00100.00 O ATOM 266 CB PHE A 20 -4.665 -5.015 2.016 1.00100.00 C ATOM 267 CG PHE A 20 -5.779 -4.090 2.438 1.00100.00 C ATOM 268 CD1 PHE A 20 -5.533 -3.111 3.411 1.00100.00 C ATOM 269 CD2 PHE A 20 -7.044 -4.179 1.841 1.00100.00 C ATOM 270 CE1 PHE A 20 -6.549 -2.224 3.788 1.00100.00 C ATOM 271 CE2 PHE A 20 -8.062 -3.295 2.221 1.00100.00 C ATOM 272 CZ PHE A 20 -7.814 -2.317 3.194 1.00100.00 C ATOM 0 H PHE A 20 -4.896 -3.987 -0.269 1.00100.00 H new ATOM 0 HA PHE A 20 -3.301 -3.365 1.878 1.00100.00 H new ATOM 0 HB2 PHE A 20 -5.062 -5.792 1.363 1.00100.00 H new ATOM 0 HB3 PHE A 20 -4.253 -5.515 2.892 1.00100.00 H new ATOM 0 HD1 PHE A 20 -4.558 -3.041 3.871 1.00100.00 H new ATOM 0 HD2 PHE A 20 -7.234 -4.929 1.088 1.00100.00 H new ATOM 0 HE1 PHE A 20 -6.357 -1.469 4.536 1.00100.00 H new ATOM 0 HE2 PHE A 20 -9.038 -3.367 1.764 1.00100.00 H new ATOM 0 HZ PHE A 20 -8.599 -1.635 3.486 1.00100.00 H new ATOM 282 N GLU A 21 -2.387 -6.009 0.072 1.00100.00 N ATOM 283 CA GLU A 21 -1.354 -6.959 -0.265 1.00100.00 C ATOM 284 C GLU A 21 -0.059 -6.222 -0.523 1.00100.00 C ATOM 285 O GLU A 21 1.011 -6.672 -0.112 1.00100.00 O ATOM 286 CB GLU A 21 -1.697 -7.716 -1.563 1.00100.00 C ATOM 287 CG GLU A 21 -3.031 -8.448 -1.455 1.00100.00 C ATOM 288 CD GLU A 21 -3.363 -9.193 -2.744 1.00100.00 C ATOM 289 OE1 GLU A 21 -2.942 -8.703 -3.815 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -4.041 -10.238 -2.635 1.00100.00 O ATOM 0 H GLU A 21 -3.159 -6.019 -0.594 1.00100.00 H new ATOM 0 HA GLU A 21 -1.267 -7.658 0.567 1.00100.00 H new ATOM 0 HB2 GLU A 21 -1.734 -7.013 -2.395 1.00100.00 H new ATOM 0 HB3 GLU A 21 -0.906 -8.432 -1.786 1.00100.00 H new ATOM 0 HG2 GLU A 21 -2.995 -9.153 -0.625 1.00100.00 H new ATOM 0 HG3 GLU A 21 -3.823 -7.733 -1.232 1.00100.00 H new ATOM 297 N GLU A 22 -0.158 -5.049 -1.190 1.00100.00 N ATOM 298 CA GLU A 22 0.950 -4.210 -1.557 1.00100.00 C ATOM 299 C GLU A 22 1.251 -3.150 -0.505 1.00100.00 C ATOM 300 O GLU A 22 2.101 -2.284 -0.740 1.00100.00 O ATOM 301 CB GLU A 22 0.673 -3.522 -2.912 1.00100.00 C ATOM 302 CG GLU A 22 0.372 -4.518 -4.033 1.00100.00 C ATOM 303 CD GLU A 22 1.570 -5.397 -4.352 1.00100.00 C ATOM 304 OE1 GLU A 22 2.484 -4.888 -5.037 1.00100.00 O1- ATOM 305 OE2 GLU A 22 1.545 -6.568 -3.915 1.00100.00 O ATOM 0 H GLU A 22 -1.056 -4.668 -1.487 1.00100.00 H new ATOM 0 HA GLU A 22 1.823 -4.857 -1.637 1.00100.00 H new ATOM 0 HB2 GLU A 22 -0.170 -2.840 -2.802 1.00100.00 H new ATOM 0 HB3 GLU A 22 1.537 -2.918 -3.191 1.00100.00 H new ATOM 0 HG2 GLU A 22 -0.471 -5.145 -3.743 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.072 -3.975 -4.929 1.00100.00 H new ATOM 312 N CYS A 23 0.606 -3.212 0.703 1.00100.00 N ATOM 313 CA CYS A 23 0.829 -2.242 1.760 1.00100.00 C ATOM 314 C CYS A 23 2.266 -2.151 2.224 1.00100.00 C ATOM 315 O CYS A 23 2.722 -1.012 2.361 1.00100.00 O ATOM 316 CB CYS A 23 0.008 -2.432 3.062 1.00100.00 C ATOM 317 SG CYS A 23 -1.674 -1.823 2.882 1.00100.00 S ATOM 0 H CYS A 23 -0.070 -3.937 0.943 1.00100.00 H new ATOM 0 HA CYS A 23 0.499 -1.340 1.244 1.00100.00 H new ATOM 0 HB2 CYS A 23 -0.014 -3.489 3.327 1.00100.00 H new ATOM 0 HB3 CYS A 23 0.499 -1.908 3.882 1.00100.00 H new ATOM 0 HG CYS A 23 -1.759 -1.094 1.809 1.00100.00 H new ATOM 322 N PRO A 24 3.041 -3.264 2.473 1.00100.00 N ATOM 323 CA PRO A 24 4.423 -3.152 2.887 1.00100.00 C ATOM 324 C PRO A 24 5.270 -2.438 1.863 1.00100.00 C ATOM 325 O PRO A 24 6.179 -1.707 2.257 1.00100.00 O ATOM 326 CB PRO A 24 4.903 -4.567 3.214 1.00100.00 C ATOM 327 CG PRO A 24 3.974 -5.432 2.362 1.00100.00 C ATOM 328 CD PRO A 24 2.657 -4.656 2.344 1.00100.00 C ATOM 0 HA PRO A 24 4.517 -2.527 3.775 1.00100.00 H new ATOM 0 HB2 PRO A 24 5.950 -4.712 2.949 1.00100.00 H new ATOM 0 HB3 PRO A 24 4.808 -4.793 4.276 1.00100.00 H new ATOM 0 HG2 PRO A 24 4.369 -5.570 1.356 1.00100.00 H new ATOM 0 HG3 PRO A 24 3.846 -6.425 2.793 1.00100.00 H new ATOM 0 HD2 PRO A 24 2.109 -4.830 1.418 1.00100.00 H new ATOM 0 HD3 PRO A 24 2.006 -4.964 3.163 1.00100.00 H new ATOM 336 N LYS A 25 4.977 -2.646 0.556 1.00100.00 N ATOM 337 CA LYS A 25 5.662 -2.034 -0.558 1.00100.00 C ATOM 338 C LYS A 25 5.435 -0.546 -0.577 1.00100.00 C ATOM 339 O LYS A 25 6.363 0.222 -0.837 1.00100.00 O ATOM 340 CB LYS A 25 5.231 -2.648 -1.892 1.00100.00 C ATOM 341 CG LYS A 25 5.593 -4.131 -1.912 1.00100.00 C ATOM 342 CD LYS A 25 5.111 -4.741 -3.222 1.00100.00 C ATOM 343 CE LYS A 25 5.443 -6.230 -3.257 1.00100.00 C ATOM 344 NZ LYS A 25 4.928 -6.851 -4.486 1.00100.00 N1+ ATOM 0 H LYS A 25 4.226 -3.271 0.262 1.00100.00 H new ATOM 0 HA LYS A 25 6.727 -2.226 -0.426 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.157 -2.523 -2.032 1.00100.00 H new ATOM 0 HB3 LYS A 25 5.722 -2.132 -2.717 1.00100.00 H new ATOM 0 HG2 LYS A 25 6.671 -4.257 -1.812 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.133 -4.642 -1.067 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.036 -4.597 -3.326 1.00100.00 H new ATOM 0 HD3 LYS A 25 5.583 -4.235 -4.064 1.00100.00 H new ATOM 0 HE2 LYS A 25 6.523 -6.368 -3.199 1.00100.00 H new ATOM 0 HE3 LYS A 25 5.012 -6.724 -2.386 1.00100.00 H new ATOM 0 HZ1 LYS A 25 4.662 -7.838 -4.292 1.00100.00 H new ATOM 0 HZ2 LYS A 25 4.093 -6.326 -4.816 1.00100.00 H new ATOM 0 HZ3 LYS A 25 5.664 -6.829 -5.221 1.00100.00 H new ATOM 358 N CYS A 26 4.187 -0.124 -0.252 1.00100.00 N ATOM 359 CA CYS A 26 3.758 1.258 -0.178 1.00100.00 C ATOM 360 C CYS A 26 4.377 1.953 1.007 1.00100.00 C ATOM 361 O CYS A 26 4.301 3.181 1.104 1.00100.00 O ATOM 362 CB CYS A 26 2.245 1.404 0.050 1.00100.00 C ATOM 363 SG CYS A 26 1.411 1.065 -1.501 1.00100.00 S ATOM 0 H CYS A 26 3.437 -0.779 -0.029 1.00100.00 H new ATOM 0 HA CYS A 26 4.058 1.688 -1.134 1.00100.00 H new ATOM 0 HB2 CYS A 26 1.908 0.712 0.822 1.00100.00 H new ATOM 0 HB3 CYS A 26 2.008 2.410 0.398 1.00100.00 H new ATOM 0 HG CYS A 26 1.709 -0.136 -1.900 1.00100.00 H new ATOM 369 N SER A 27 5.037 1.172 1.910 1.00100.00 N ATOM 370 CA SER A 27 5.649 1.602 3.137 1.00100.00 C ATOM 371 C SER A 27 4.568 2.171 4.021 1.00100.00 C ATOM 372 O SER A 27 4.746 3.165 4.727 1.00100.00 O ATOM 373 CB SER A 27 6.825 2.588 2.911 1.00100.00 C ATOM 374 OG SER A 27 7.803 1.982 2.097 1.00100.00 O ATOM 0 H SER A 27 5.145 0.169 1.762 1.00100.00 H new ATOM 0 HA SER A 27 6.110 0.747 3.632 1.00100.00 H new ATOM 0 HB2 SER A 27 6.461 3.501 2.440 1.00100.00 H new ATOM 0 HB3 SER A 27 7.261 2.875 3.868 1.00100.00 H new ATOM 0 HG SER A 27 8.544 2.608 1.955 1.00100.00 H new ATOM 380 N ALA A 28 3.393 1.485 3.978 1.00100.00 N ATOM 381 CA ALA A 28 2.221 1.814 4.738 1.00100.00 C ATOM 382 C ALA A 28 2.474 1.660 6.196 1.00100.00 C ATOM 383 O ALA A 28 2.030 2.495 6.977 1.00100.00 O ATOM 384 CB ALA A 28 0.988 0.970 4.378 1.00100.00 C ATOM 0 H ALA A 28 3.263 0.666 3.384 1.00100.00 H new ATOM 0 HA ALA A 28 2.004 2.851 4.484 1.00100.00 H new ATOM 0 HB1 ALA A 28 0.144 1.278 4.995 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.742 1.116 3.326 1.00100.00 H new ATOM 0 HB3 ALA A 28 1.203 -0.083 4.557 1.00100.00 H new ATOM 390 N LEU A 29 3.207 0.591 6.589 1.00100.00 N ATOM 391 CA LEU A 29 3.536 0.311 7.965 1.00100.00 C ATOM 392 C LEU A 29 4.373 1.439 8.531 1.00100.00 C ATOM 393 O LEU A 29 4.118 1.920 9.636 1.00100.00 O ATOM 394 CB LEU A 29 4.347 -0.998 8.080 1.00100.00 C ATOM 395 CG LEU A 29 3.609 -2.174 7.434 1.00100.00 C ATOM 396 CD1 LEU A 29 4.483 -3.423 7.532 1.00100.00 C ATOM 397 CD2 LEU A 29 2.277 -2.437 8.135 1.00100.00 C ATOM 0 H LEU A 29 3.580 -0.096 5.934 1.00100.00 H new ATOM 0 HA LEU A 29 2.603 0.211 8.520 1.00100.00 H new ATOM 0 HB2 LEU A 29 5.318 -0.869 7.601 1.00100.00 H new ATOM 0 HB3 LEU A 29 4.536 -1.219 9.130 1.00100.00 H new ATOM 0 HG LEU A 29 3.408 -1.929 6.391 1.00100.00 H new ATOM 0 HD11 LEU A 29 3.965 -4.266 7.074 1.00100.00 H new ATOM 0 HD12 LEU A 29 5.425 -3.250 7.012 1.00100.00 H new ATOM 0 HD13 LEU A 29 4.683 -3.646 8.580 1.00100.00 H new ATOM 0 HD21 LEU A 29 1.774 -3.277 7.656 1.00100.00 H new ATOM 0 HD22 LEU A 29 2.458 -2.672 9.184 1.00100.00 H new ATOM 0 HD23 LEU A 29 1.648 -1.550 8.066 1.00100.00 H new ATOM 409 N GLN A 30 5.379 1.899 7.748 1.00100.00 N ATOM 410 CA GLN A 30 6.263 2.986 8.097 1.00100.00 C ATOM 411 C GLN A 30 5.536 4.306 8.185 1.00100.00 C ATOM 412 O GLN A 30 5.822 5.107 9.078 1.00100.00 O ATOM 413 CB GLN A 30 7.365 3.258 7.055 1.00100.00 C ATOM 414 CG GLN A 30 8.265 2.042 6.857 1.00100.00 C ATOM 415 CD GLN A 30 9.300 2.309 5.770 1.00100.00 C ATOM 416 OE1 GLN A 30 9.502 3.452 5.364 1.00100.00 O ATOM 417 NE2 GLN A 30 9.951 1.246 5.293 1.00100.00 N ATOM 0 H GLN A 30 5.586 1.497 6.834 1.00100.00 H new ATOM 0 HA GLN A 30 6.682 2.656 9.048 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.908 3.531 6.104 1.00100.00 H new ATOM 0 HB3 GLN A 30 7.967 4.108 7.375 1.00100.00 H new ATOM 0 HG2 GLN A 30 8.768 1.799 7.793 1.00100.00 H new ATOM 0 HG3 GLN A 30 7.661 1.176 6.586 1.00100.00 H new ATOM 0 HE21 GLN A 30 9.749 0.317 5.662 1.00100.00 H new ATOM 0 HE22 GLN A 30 10.651 1.363 4.560 1.00100.00 H new ATOM 426 N TYR A 31 4.570 4.529 7.246 1.00100.00 N ATOM 427 CA TYR A 31 3.793 5.740 7.058 1.00100.00 C ATOM 428 C TYR A 31 4.627 6.862 6.492 1.00100.00 C ATOM 429 O TYR A 31 4.190 8.014 6.446 1.00100.00 O ATOM 430 CB TYR A 31 2.974 6.266 8.271 1.00100.00 C ATOM 431 CG TYR A 31 1.894 5.293 8.680 1.00100.00 C ATOM 432 CD1 TYR A 31 0.711 5.218 7.931 1.00100.00 C ATOM 433 CD2 TYR A 31 2.089 4.446 9.779 1.00100.00 C ATOM 434 CE1 TYR A 31 -0.287 4.298 8.282 1.00100.00 C ATOM 435 CE2 TYR A 31 1.096 3.524 10.138 1.00100.00 C ATOM 436 CZ TYR A 31 -0.097 3.448 9.389 1.00100.00 C ATOM 437 OH TYR A 31 -1.063 2.548 9.734 1.00100.00 O ATOM 0 H TYR A 31 4.316 3.808 6.571 1.00100.00 H new ATOM 0 HA TYR A 31 3.041 5.408 6.342 1.00100.00 H new ATOM 0 HB2 TYR A 31 3.643 6.442 9.113 1.00100.00 H new ATOM 0 HB3 TYR A 31 2.523 7.225 8.017 1.00100.00 H new ATOM 0 HD1 TYR A 31 0.568 5.870 7.082 1.00100.00 H new ATOM 0 HD2 TYR A 31 3.004 4.503 10.349 1.00100.00 H new ATOM 0 HE1 TYR A 31 -1.198 4.241 7.705 1.00100.00 H new ATOM 0 HE2 TYR A 31 1.244 2.873 10.987 1.00100.00 H new ATOM 0 HH TYR A 31 -0.771 2.040 10.520 1.00100.00 H new ATOM 447 N ARG A 32 5.853 6.536 6.020 1.00100.00 N ATOM 448 CA ARG A 32 6.734 7.498 5.434 1.00100.00 C ATOM 449 C ARG A 32 7.014 6.845 4.113 1.00100.00 C ATOM 450 O ARG A 32 7.407 5.676 4.054 1.00100.00 O ATOM 451 CB ARG A 32 7.982 7.709 6.316 1.00100.00 C ATOM 452 CG ARG A 32 8.867 8.834 5.779 1.00100.00 C ATOM 453 CD ARG A 32 10.036 9.047 6.742 1.00100.00 C ATOM 454 NE ARG A 32 10.820 10.228 6.376 1.00100.00 N ATOM 455 CZ ARG A 32 11.679 10.843 7.206 1.00100.00 C ATOM 456 NH1 ARG A 32 11.898 10.364 8.438 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 12.322 11.947 6.799 1.00100.00 N ATOM 0 H ARG A 32 6.233 5.590 6.048 1.00100.00 H new ATOM 0 HA ARG A 32 6.339 8.509 5.329 1.00100.00 H new ATOM 0 HB2 ARG A 32 7.673 7.943 7.335 1.00100.00 H new ATOM 0 HB3 ARG A 32 8.556 6.784 6.362 1.00100.00 H new ATOM 0 HG2 ARG A 32 9.238 8.580 4.786 1.00100.00 H new ATOM 0 HG3 ARG A 32 8.289 9.753 5.678 1.00100.00 H new ATOM 0 HD2 ARG A 32 9.657 9.160 7.758 1.00100.00 H new ATOM 0 HD3 ARG A 32 10.678 8.166 6.738 1.00100.00 H new ATOM 0 HE ARG A 32 10.707 10.606 5.435 1.00100.00 H new ATOM 0 HH11 ARG A 32 11.411 9.525 8.753 1.00100.00 H new ATOM 0 HH12 ARG A 32 12.552 10.838 9.061 1.00100.00 H new ATOM 0 HH21 ARG A 32 12.158 12.317 5.863 1.00100.00 H new ATOM 0 HH22 ARG A 32 12.975 12.417 7.426 1.00100.00 H new ATOM 471 N ASN A 33 6.796 7.598 3.011 1.00100.00 N ATOM 472 CA ASN A 33 6.973 7.048 1.690 1.00100.00 C ATOM 473 C ASN A 33 8.379 6.959 1.230 1.00100.00 C ATOM 474 O ASN A 33 9.117 7.944 1.258 1.00100.00 O ATOM 475 CB ASN A 33 6.127 7.726 0.593 1.00100.00 C ATOM 476 CG ASN A 33 4.642 7.529 0.876 1.00100.00 C ATOM 477 OD1 ASN A 33 3.880 8.492 0.918 1.00100.00 O ATOM 478 ND2 ASN A 33 4.229 6.273 1.073 1.00100.00 N ATOM 0 H ASN A 33 6.501 8.574 3.031 1.00100.00 H new ATOM 0 HA ASN A 33 6.603 6.032 1.831 1.00100.00 H new ATOM 0 HB2 ASN A 33 6.359 8.790 0.551 1.00100.00 H new ATOM 0 HB3 ASN A 33 6.378 7.306 -0.381 1.00100.00 H new ATOM 0 HD21 ASN A 33 3.246 6.084 1.267 1.00100.00 H new ATOM 0 HD22 ASN A 33 4.897 5.504 1.029 1.00100.00 H new ATOM 485 N GLY A 34 8.734 5.730 0.783 1.00100.00 N ATOM 486 CA GLY A 34 10.031 5.358 0.282 1.00100.00 C ATOM 487 C GLY A 34 10.396 6.131 -0.948 1.00100.00 C ATOM 488 O GLY A 34 11.538 6.569 -1.087 1.00100.00 O ATOM 0 H GLY A 34 8.075 4.952 0.772 1.00100.00 H new ATOM 0 HA2 GLY A 34 10.781 5.528 1.054 1.00100.00 H new ATOM 0 HA3 GLY A 34 10.041 4.291 0.057 1.00100.00 H new ATOM 571 N LYS A 39 12.775 15.084 -0.908 1.00100.00 N ATOM 572 CA LYS A 39 11.563 15.624 -0.373 1.00100.00 C ATOM 573 C LYS A 39 11.943 16.900 0.273 1.00100.00 C ATOM 574 O LYS A 39 12.725 16.936 1.224 1.00100.00 O ATOM 575 CB LYS A 39 10.841 14.781 0.689 1.00100.00 C ATOM 576 CG LYS A 39 10.405 13.430 0.137 1.00100.00 C ATOM 577 CD LYS A 39 9.589 12.704 1.204 1.00100.00 C ATOM 578 CE LYS A 39 9.078 11.364 0.681 1.00100.00 C ATOM 579 NZ LYS A 39 8.267 10.683 1.703 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.863 15.695 -1.206 1.00100.00 H new ATOM 0 HB2 LYS A 39 11.501 14.629 1.543 1.00100.00 H new ATOM 0 HB3 LYS A 39 9.969 15.324 1.053 1.00100.00 H new ATOM 0 HG2 LYS A 39 9.810 13.565 -0.766 1.00100.00 H new ATOM 0 HG3 LYS A 39 11.276 12.837 -0.141 1.00100.00 H new ATOM 0 HD2 LYS A 39 10.203 12.543 2.090 1.00100.00 H new ATOM 0 HD3 LYS A 39 8.747 13.325 1.509 1.00100.00 H new ATOM 0 HE2 LYS A 39 8.482 11.522 -0.218 1.00100.00 H new ATOM 0 HE3 LYS A 39 9.921 10.733 0.398 1.00100.00 H new ATOM 0 HZ1 LYS A 39 8.443 9.659 1.660 1.00100.00 H new ATOM 0 HZ2 LYS A 39 8.525 11.039 2.645 1.00100.00 H new ATOM 0 HZ3 LYS A 39 7.259 10.869 1.527 1.00100.00 H new ATOM 593 N TYR A 40 11.401 17.990 -0.295 1.00100.00 N ATOM 594 CA TYR A 40 11.615 19.330 0.173 1.00100.00 C ATOM 595 C TYR A 40 10.993 19.513 1.527 1.00100.00 C ATOM 596 O TYR A 40 11.605 20.104 2.416 1.00100.00 O ATOM 597 CB TYR A 40 10.984 20.370 -0.773 1.00100.00 C ATOM 598 CG TYR A 40 11.603 20.324 -2.151 1.00100.00 C ATOM 599 CD1 TYR A 40 11.127 19.411 -3.102 1.00100.00 C ATOM 600 CD2 TYR A 40 12.686 21.159 -2.458 1.00100.00 C ATOM 601 CE1 TYR A 40 11.734 19.326 -4.363 1.00100.00 C ATOM 602 CE2 TYR A 40 13.299 21.084 -3.717 1.00100.00 C ATOM 603 CZ TYR A 40 12.826 20.162 -4.674 1.00100.00 C ATOM 604 OH TYR A 40 13.427 20.077 -5.895 1.00100.00 O ATOM 0 H TYR A 40 10.790 17.941 -1.111 1.00100.00 H new ATOM 0 HA TYR A 40 12.694 19.482 0.215 1.00100.00 H new ATOM 0 HB2 TYR A 40 9.912 20.188 -0.850 1.00100.00 H new ATOM 0 HB3 TYR A 40 11.109 21.367 -0.352 1.00100.00 H new ATOM 0 HD1 TYR A 40 10.290 18.771 -2.863 1.00100.00 H new ATOM 0 HD2 TYR A 40 13.049 21.862 -1.723 1.00100.00 H new ATOM 0 HE1 TYR A 40 11.366 18.622 -5.094 1.00100.00 H new ATOM 0 HE2 TYR A 40 14.131 21.731 -3.953 1.00100.00 H new ATOM 0 HH TYR A 40 14.161 20.724 -5.944 1.00100.00 H new ATOM 614 N ASP A 41 9.757 18.977 1.699 1.00100.00 N ATOM 615 CA ASP A 41 8.991 19.060 2.917 1.00100.00 C ATOM 616 C ASP A 41 9.652 18.365 4.069 1.00100.00 C ATOM 617 O ASP A 41 9.712 18.923 5.166 1.00100.00 O ATOM 618 CB ASP A 41 7.573 18.466 2.751 1.00100.00 C ATOM 619 CG ASP A 41 6.831 19.137 1.602 1.00100.00 C ATOM 620 OD1 ASP A 41 6.905 20.383 1.526 1.00100.00 O ATOM 621 OD2 ASP A 41 6.205 18.392 0.819 1.00100.00 O1- ATOM 0 H ASP A 41 9.275 18.466 0.959 1.00100.00 H new ATOM 0 HA ASP A 41 8.926 20.126 3.134 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.643 17.394 2.567 1.00100.00 H new ATOM 0 HB3 ASP A 41 7.011 18.594 3.676 1.00100.00 H new ATOM 626 N GLU A 42 10.184 17.138 3.835 1.00100.00 N ATOM 627 CA GLU A 42 10.836 16.386 4.875 1.00100.00 C ATOM 628 C GLU A 42 12.263 16.794 5.006 1.00100.00 C ATOM 629 O GLU A 42 12.921 17.162 4.028 1.00100.00 O ATOM 630 CB GLU A 42 10.735 14.858 4.730 1.00100.00 C ATOM 631 CG GLU A 42 9.279 14.390 4.749 1.00100.00 C ATOM 632 CD GLU A 42 9.179 12.868 4.696 1.00100.00 C ATOM 633 OE1 GLU A 42 10.230 12.226 4.483 1.00100.00 O1- ATOM 634 OE2 GLU A 42 8.045 12.372 4.868 1.00100.00 O ATOM 0 H GLU A 42 10.161 16.671 2.928 1.00100.00 H new ATOM 0 HA GLU A 42 10.288 16.632 5.785 1.00100.00 H new ATOM 0 HB2 GLU A 42 11.206 14.548 3.797 1.00100.00 H new ATOM 0 HB3 GLU A 42 11.284 14.377 5.540 1.00100.00 H new ATOM 0 HG2 GLU A 42 8.790 14.756 5.652 1.00100.00 H new ATOM 0 HG3 GLU A 42 8.747 14.820 3.901 1.00100.00 H new ATOM 641 N GLU A 43 12.756 16.747 6.260 1.00100.00 N ATOM 642 CA GLU A 43 14.100 17.132 6.561 1.00100.00 C ATOM 643 C GLU A 43 14.999 15.944 6.612 1.00100.00 C ATOM 644 O GLU A 43 14.709 14.936 7.263 1.00100.00 O ATOM 645 CB GLU A 43 14.241 17.905 7.886 1.00100.00 C ATOM 646 CG GLU A 43 13.430 19.198 7.826 1.00100.00 C ATOM 647 CD GLU A 43 13.577 19.988 9.118 1.00100.00 C ATOM 648 OE1 GLU A 43 12.757 19.744 10.031 1.00100.00 O1- ATOM 649 OE2 GLU A 43 14.508 20.821 9.172 1.00100.00 O ATOM 0 H GLU A 43 12.217 16.440 7.070 1.00100.00 H new ATOM 0 HA GLU A 43 14.391 17.801 5.751 1.00100.00 H new ATOM 0 HB2 GLU A 43 13.895 17.288 8.715 1.00100.00 H new ATOM 0 HB3 GLU A 43 15.290 18.133 8.074 1.00100.00 H new ATOM 0 HG2 GLU A 43 13.765 19.804 6.984 1.00100.00 H new ATOM 0 HG3 GLU A 43 12.379 18.966 7.654 1.00100.00 H new ATOM 656 N TRP A 44 16.104 16.073 5.843 1.00100.00 N ATOM 657 CA TRP A 44 17.174 15.126 5.679 1.00100.00 C ATOM 658 C TRP A 44 16.730 13.745 5.300 1.00100.00 C ATOM 659 O TRP A 44 17.278 12.742 5.764 1.00100.00 O ATOM 660 CB TRP A 44 18.193 15.102 6.852 1.00100.00 C ATOM 661 CG TRP A 44 19.071 16.308 6.960 1.00100.00 C ATOM 662 CD1 TRP A 44 19.051 17.380 6.137 1.00100.00 C ATOM 663 CD2 TRP A 44 20.121 16.579 7.937 1.00100.00 C ATOM 664 NE1 TRP A 44 20.009 18.289 6.535 1.00100.00 N ATOM 665 CE2 TRP A 44 20.701 17.843 7.640 1.00100.00 C ATOM 666 CE3 TRP A 44 20.645 15.881 9.041 1.00100.00 C ATOM 667 CZ2 TRP A 44 21.745 18.386 8.397 1.00100.00 C ATOM 668 CZ3 TRP A 44 21.690 16.417 9.807 1.00100.00 C ATOM 669 CH2 TRP A 44 22.241 17.665 9.489 1.00100.00 C ATOM 0 H TRP A 44 16.260 16.915 5.288 1.00100.00 H new ATOM 0 HA TRP A 44 17.713 15.516 4.815 1.00100.00 H new ATOM 0 HB2 TRP A 44 17.644 14.988 7.787 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.825 14.221 6.744 1.00100.00 H new ATOM 0 HD1 TRP A 44 18.386 17.506 5.295 1.00100.00 H new ATOM 0 HE1 TRP A 44 20.183 19.180 6.070 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.235 14.917 9.303 1.00100.00 H new ATOM 0 HZ2 TRP A 44 22.163 19.349 8.142 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.074 15.862 10.650 1.00100.00 H new ATOM 0 HH2 TRP A 44 23.046 18.069 10.085 1.00100.00 H new ATOM 680 N TYR A 45 15.707 13.673 4.412 1.00100.00 N ATOM 681 CA TYR A 45 15.199 12.407 3.959 1.00100.00 C ATOM 682 C TYR A 45 16.251 11.625 3.172 1.00100.00 C ATOM 683 O TYR A 45 16.459 10.456 3.514 1.00100.00 O ATOM 684 CB TYR A 45 13.832 12.558 3.232 1.00100.00 C ATOM 685 CG TYR A 45 13.238 11.215 2.876 1.00100.00 C ATOM 686 CD1 TYR A 45 12.949 10.296 3.894 1.00100.00 C ATOM 687 CD2 TYR A 45 13.007 10.874 1.537 1.00100.00 C ATOM 688 CE1 TYR A 45 12.430 9.035 3.578 1.00100.00 C ATOM 689 CE2 TYR A 45 12.506 9.608 1.208 1.00100.00 C ATOM 690 CZ TYR A 45 12.218 8.684 2.231 1.00100.00 C ATOM 691 OH TYR A 45 11.748 7.444 1.920 1.00100.00 O ATOM 0 H TYR A 45 15.238 14.486 4.013 1.00100.00 H new ATOM 0 HA TYR A 45 14.985 11.794 4.835 1.00100.00 H new ATOM 0 HB2 TYR A 45 13.138 13.105 3.871 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.965 13.149 2.326 1.00100.00 H new ATOM 0 HD1 TYR A 45 13.127 10.562 4.926 1.00100.00 H new ATOM 0 HD2 TYR A 45 13.216 11.590 0.756 1.00100.00 H new ATOM 0 HE1 TYR A 45 12.193 8.334 4.365 1.00100.00 H new ATOM 0 HE2 TYR A 45 12.341 9.342 0.174 1.00100.00 H new ATOM 0 HH TYR A 45 10.777 7.485 1.791 1.00100.00 H new ATOM 701 N PRO A 46 16.976 12.212 2.154 1.00100.00 N ATOM 702 CA PRO A 46 18.002 11.492 1.435 1.00100.00 C ATOM 703 C PRO A 46 19.120 11.078 2.346 1.00100.00 C ATOM 704 O PRO A 46 19.655 9.991 2.144 1.00100.00 O ATOM 705 CB PRO A 46 18.444 12.383 0.274 1.00100.00 C ATOM 706 CG PRO A 46 18.036 13.782 0.733 1.00100.00 C ATOM 707 CD PRO A 46 16.811 13.548 1.619 1.00100.00 C ATOM 0 HA PRO A 46 17.624 10.553 1.032 1.00100.00 H new ATOM 0 HB2 PRO A 46 19.518 12.314 0.099 1.00100.00 H new ATOM 0 HB3 PRO A 46 17.951 12.105 -0.657 1.00100.00 H new ATOM 0 HG2 PRO A 46 18.839 14.269 1.286 1.00100.00 H new ATOM 0 HG3 PRO A 46 17.797 14.425 -0.114 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.756 14.288 2.418 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.888 13.630 1.044 1.00100.00 H new ATOM 715 N GLU A 47 19.452 11.912 3.359 1.00100.00 N ATOM 716 CA GLU A 47 20.486 11.629 4.312 1.00100.00 C ATOM 717 C GLU A 47 20.169 10.418 5.128 1.00100.00 C ATOM 718 O GLU A 47 21.067 9.616 5.387 1.00100.00 O ATOM 719 CB GLU A 47 20.865 12.831 5.202 1.00100.00 C ATOM 720 CG GLU A 47 21.700 13.890 4.479 1.00100.00 C ATOM 721 CD GLU A 47 20.874 14.792 3.568 1.00100.00 C ATOM 722 OE1 GLU A 47 19.631 14.676 3.602 1.00100.00 O ATOM 723 OE2 GLU A 47 21.511 15.602 2.862 1.00100.00 O1- ATOM 0 H GLU A 47 18.987 12.806 3.517 1.00100.00 H new ATOM 0 HA GLU A 47 21.375 11.414 3.719 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.954 13.295 5.579 1.00100.00 H new ATOM 0 HB3 GLU A 47 21.421 12.470 6.067 1.00100.00 H new ATOM 0 HG2 GLU A 47 22.214 14.505 5.218 1.00100.00 H new ATOM 0 HG3 GLU A 47 22.469 13.394 3.887 1.00100.00 H new ATOM 730 N GLU A 48 18.882 10.252 5.536 1.00100.00 N ATOM 731 CA GLU A 48 18.482 9.099 6.304 1.00100.00 C ATOM 732 C GLU A 48 18.672 7.848 5.494 1.00100.00 C ATOM 733 O GLU A 48 19.185 6.854 6.013 1.00100.00 O ATOM 734 CB GLU A 48 17.029 9.115 6.785 1.00100.00 C ATOM 735 CG GLU A 48 16.782 10.185 7.848 1.00100.00 C ATOM 736 CD GLU A 48 15.302 10.270 8.217 1.00100.00 C ATOM 737 OE1 GLU A 48 14.550 9.361 7.802 1.00100.00 O ATOM 738 OE2 GLU A 48 14.947 11.249 8.908 1.00100.00 O1- ATOM 0 H GLU A 48 18.129 10.910 5.335 1.00100.00 H new ATOM 0 HA GLU A 48 19.119 9.125 7.188 1.00100.00 H new ATOM 0 HB2 GLU A 48 16.369 9.291 5.935 1.00100.00 H new ATOM 0 HB3 GLU A 48 16.772 8.137 7.191 1.00100.00 H new ATOM 0 HG2 GLU A 48 17.368 9.958 8.738 1.00100.00 H new ATOM 0 HG3 GLU A 48 17.123 11.152 7.479 1.00100.00 H new ATOM 745 N LEU A 49 18.278 7.889 4.197 1.00100.00 N ATOM 746 CA LEU A 49 18.429 6.756 3.321 1.00100.00 C ATOM 747 C LEU A 49 19.863 6.400 3.035 1.00100.00 C ATOM 748 O LEU A 49 20.201 5.216 2.998 1.00100.00 O ATOM 749 CB LEU A 49 17.636 6.875 2.009 1.00100.00 C ATOM 750 CG LEU A 49 16.145 7.121 2.260 1.00100.00 C ATOM 751 CD1 LEU A 49 15.442 7.317 0.918 1.00100.00 C ATOM 752 CD2 LEU A 49 15.512 5.940 2.996 1.00100.00 C ATOM 0 H LEU A 49 17.856 8.707 3.757 1.00100.00 H new ATOM 0 HA LEU A 49 17.994 5.935 3.890 1.00100.00 H new ATOM 0 HB2 LEU A 49 18.043 7.691 1.412 1.00100.00 H new ATOM 0 HB3 LEU A 49 17.760 5.962 1.426 1.00100.00 H new ATOM 0 HG LEU A 49 16.035 8.011 2.880 1.00100.00 H new ATOM 0 HD11 LEU A 49 14.379 7.493 1.086 1.00100.00 H new ATOM 0 HD12 LEU A 49 15.875 8.174 0.402 1.00100.00 H new ATOM 0 HD13 LEU A 49 15.570 6.424 0.307 1.00100.00 H new ATOM 0 HD21 LEU A 49 14.453 6.140 3.162 1.00100.00 H new ATOM 0 HD22 LEU A 49 15.621 5.037 2.396 1.00100.00 H new ATOM 0 HD23 LEU A 49 16.010 5.800 3.956 1.00100.00 H new ATOM 764 N LEU A 50 20.735 7.419 2.846 1.00100.00 N ATOM 765 CA LEU A 50 22.134 7.216 2.545 1.00100.00 C ATOM 766 C LEU A 50 22.925 6.688 3.705 1.00100.00 C ATOM 767 O LEU A 50 22.870 7.212 4.818 1.00100.00 O ATOM 768 CB LEU A 50 22.865 8.501 2.099 1.00100.00 C ATOM 769 CG LEU A 50 22.371 8.989 0.736 1.00100.00 C ATOM 770 CD1 LEU A 50 22.942 10.382 0.476 1.00100.00 C ATOM 771 CD2 LEU A 50 22.828 8.045 -0.377 1.00100.00 C ATOM 0 H LEU A 50 20.466 8.401 2.903 1.00100.00 H new ATOM 0 HA LEU A 50 22.096 6.489 1.734 1.00100.00 H new ATOM 0 HB2 LEU A 50 22.712 9.283 2.843 1.00100.00 H new ATOM 0 HB3 LEU A 50 23.937 8.312 2.051 1.00100.00 H new ATOM 0 HG LEU A 50 21.281 9.016 0.744 1.00100.00 H new ATOM 0 HD11 LEU A 50 22.597 10.742 -0.493 1.00100.00 H new ATOM 0 HD12 LEU A 50 22.606 11.064 1.257 1.00100.00 H new ATOM 0 HD13 LEU A 50 24.031 10.335 0.479 1.00100.00 H new ATOM 0 HD21 LEU A 50 22.465 8.412 -1.337 1.00100.00 H new ATOM 0 HD22 LEU A 50 23.917 8.002 -0.393 1.00100.00 H new ATOM 0 HD23 LEU A 50 22.428 7.047 -0.195 1.00100.00 H new ATOM 783 N THR A 51 23.677 5.599 3.435 1.00100.00 N ATOM 784 CA THR A 51 24.538 4.949 4.391 1.00100.00 C ATOM 785 C THR A 51 25.697 5.865 4.729 1.00100.00 C ATOM 786 O THR A 51 26.047 6.011 5.903 1.00100.00 O ATOM 787 CB THR A 51 25.010 3.615 3.850 1.00100.00 C ATOM 788 OG1 THR A 51 23.892 2.794 3.590 1.00100.00 O ATOM 789 CG2 THR A 51 25.924 2.923 4.860 1.00100.00 C ATOM 0 H THR A 51 23.688 5.153 2.518 1.00100.00 H new ATOM 0 HA THR A 51 23.986 4.748 5.309 1.00100.00 H new ATOM 0 HB THR A 51 25.568 3.785 2.929 1.00100.00 H new ATOM 0 HG1 THR A 51 24.195 1.931 3.238 1.00100.00 H new ATOM 0 HG21 THR A 51 26.254 1.966 4.456 1.00100.00 H new ATOM 0 HG22 THR A 51 26.792 3.553 5.057 1.00100.00 H new ATOM 0 HG23 THR A 51 25.379 2.756 5.789 1.00100.00 H new ATOM 797 N ASP A 52 26.283 6.532 3.704 1.00100.00 N ATOM 798 CA ASP A 52 27.397 7.431 3.881 1.00100.00 C ATOM 799 C ASP A 52 26.940 8.795 3.464 1.00100.00 C ATOM 800 O ASP A 52 26.379 8.976 2.378 1.00100.00 O ATOM 801 CB ASP A 52 28.648 7.060 3.048 1.00100.00 C ATOM 802 CG ASP A 52 29.142 5.669 3.421 1.00100.00 C ATOM 803 OD1 ASP A 52 29.513 5.497 4.601 1.00100.00 O ATOM 804 OD2 ASP A 52 29.132 4.802 2.520 1.00100.00 O1- ATOM 0 H ASP A 52 25.977 6.445 2.735 1.00100.00 H new ATOM 0 HA ASP A 52 27.697 7.378 4.928 1.00100.00 H new ATOM 0 HB2 ASP A 52 28.408 7.095 1.985 1.00100.00 H new ATOM 0 HB3 ASP A 52 29.437 7.791 3.221 1.00100.00 H new ATOM 809 N GLY A 53 27.167 9.786 4.354 1.00100.00 N ATOM 810 CA GLY A 53 26.774 11.151 4.138 1.00100.00 C ATOM 811 C GLY A 53 27.871 12.084 3.731 1.00100.00 C ATOM 812 O GLY A 53 27.661 13.292 3.811 1.00100.00 O ATOM 0 H GLY A 53 27.636 9.634 5.247 1.00100.00 H new ATOM 0 HA2 GLY A 53 26.001 11.170 3.369 1.00100.00 H new ATOM 0 HA3 GLY A 53 26.321 11.529 5.055 1.00100.00 H new ATOM 816 N GLU A 54 29.051 11.572 3.291 1.00100.00 N ATOM 817 CA GLU A 54 30.174 12.404 2.916 1.00100.00 C ATOM 818 C GLU A 54 29.856 13.345 1.774 1.00100.00 C ATOM 819 O GLU A 54 30.184 14.531 1.857 1.00100.00 O ATOM 820 CB GLU A 54 31.413 11.564 2.511 1.00100.00 C ATOM 821 CG GLU A 54 32.604 12.475 2.208 1.00100.00 C ATOM 822 CD GLU A 54 33.860 11.680 1.869 1.00100.00 C ATOM 823 OE1 GLU A 54 33.726 10.458 1.640 1.00100.00 O ATOM 824 OE2 GLU A 54 34.937 12.315 1.842 1.00100.00 O1- ATOM 0 H GLU A 54 29.228 10.572 3.195 1.00100.00 H new ATOM 0 HA GLU A 54 30.395 12.988 3.809 1.00100.00 H new ATOM 0 HB2 GLU A 54 31.671 10.875 3.315 1.00100.00 H new ATOM 0 HB3 GLU A 54 31.179 10.959 1.635 1.00100.00 H new ATOM 0 HG2 GLU A 54 32.355 13.132 1.375 1.00100.00 H new ATOM 0 HG3 GLU A 54 32.801 13.113 3.069 1.00100.00 H new ATOM 831 N ASP A 55 29.213 12.841 0.692 1.00100.00 N ATOM 832 CA ASP A 55 28.861 13.667 -0.439 1.00100.00 C ATOM 833 C ASP A 55 27.834 14.707 -0.087 1.00100.00 C ATOM 834 O ASP A 55 28.005 15.885 -0.407 1.00100.00 O ATOM 835 CB ASP A 55 28.290 12.854 -1.623 1.00100.00 C ATOM 836 CG ASP A 55 29.267 11.772 -2.067 1.00100.00 C ATOM 837 OD1 ASP A 55 30.475 12.088 -2.133 1.00100.00 O ATOM 838 OD2 ASP A 55 28.788 10.649 -2.329 1.00100.00 O1- ATOM 0 H ASP A 55 28.937 11.863 0.600 1.00100.00 H new ATOM 0 HA ASP A 55 29.800 14.138 -0.731 1.00100.00 H new ATOM 0 HB2 ASP A 55 27.344 12.397 -1.332 1.00100.00 H new ATOM 0 HB3 ASP A 55 28.078 13.522 -2.458 1.00100.00 H new ATOM 843 N ASP A 56 26.757 14.284 0.618 1.00100.00 N ATOM 844 CA ASP A 56 25.696 15.170 1.005 1.00100.00 C ATOM 845 C ASP A 56 25.906 15.784 2.357 1.00100.00 C ATOM 846 O ASP A 56 25.112 15.592 3.280 1.00100.00 O ATOM 847 CB ASP A 56 24.283 14.520 0.897 1.00100.00 C ATOM 848 CG ASP A 56 23.955 14.097 -0.530 1.00100.00 C ATOM 849 OD1 ASP A 56 24.633 14.600 -1.453 1.00100.00 O ATOM 850 OD2 ASP A 56 23.019 13.281 -0.674 1.00100.00 O1- ATOM 0 H ASP A 56 26.624 13.319 0.920 1.00100.00 H new ATOM 0 HA ASP A 56 25.731 15.980 0.276 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.233 13.651 1.553 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.531 15.227 1.247 1.00100.00 H new ATOM 855 N VAL A 57 27.009 16.547 2.512 1.00100.00 N ATOM 856 CA VAL A 57 27.270 17.213 3.762 1.00100.00 C ATOM 857 C VAL A 57 27.939 18.518 3.434 1.00100.00 C ATOM 858 O VAL A 57 28.533 18.677 2.364 1.00100.00 O ATOM 859 CB VAL A 57 28.082 16.397 4.789 1.00100.00 C ATOM 860 CG1 VAL A 57 29.566 16.372 4.429 1.00100.00 C ATOM 861 CG2 VAL A 57 27.925 16.964 6.201 1.00100.00 C ATOM 0 H VAL A 57 27.710 16.703 1.788 1.00100.00 H new ATOM 0 HA VAL A 57 26.317 17.361 4.269 1.00100.00 H new ATOM 0 HB VAL A 57 27.688 15.381 4.764 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.111 15.789 5.172 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.694 15.918 3.446 1.00100.00 H new ATOM 0 HG13 VAL A 57 29.953 17.391 4.412 1.00100.00 H new ATOM 0 HG21 VAL A 57 28.510 16.366 6.900 1.00100.00 H new ATOM 0 HG22 VAL A 57 28.279 17.995 6.221 1.00100.00 H new ATOM 0 HG23 VAL A 57 26.874 16.936 6.490 1.00100.00 H new ATOM 871 N PHE A 58 27.806 19.498 4.355 1.00100.00 N ATOM 872 CA PHE A 58 28.416 20.795 4.225 1.00100.00 C ATOM 873 C PHE A 58 29.895 20.636 4.486 1.00100.00 C ATOM 874 O PHE A 58 30.314 19.729 5.209 1.00100.00 O ATOM 875 CB PHE A 58 27.820 21.845 5.184 1.00100.00 C ATOM 876 CG PHE A 58 26.336 22.036 4.984 1.00100.00 C ATOM 877 CD1 PHE A 58 25.872 22.978 4.056 1.00100.00 C ATOM 878 CD2 PHE A 58 25.425 21.256 5.708 1.00100.00 C ATOM 879 CE1 PHE A 58 24.494 23.143 3.858 1.00100.00 C ATOM 880 CE2 PHE A 58 24.048 21.421 5.510 1.00100.00 C ATOM 881 CZ PHE A 58 23.582 22.366 4.584 1.00100.00 C ATOM 0 H PHE A 58 27.262 19.387 5.211 1.00100.00 H new ATOM 0 HA PHE A 58 28.224 21.165 3.218 1.00100.00 H new ATOM 0 HB2 PHE A 58 28.008 21.540 6.213 1.00100.00 H new ATOM 0 HB3 PHE A 58 28.329 22.798 5.036 1.00100.00 H new ATOM 0 HD1 PHE A 58 26.575 23.576 3.494 1.00100.00 H new ATOM 0 HD2 PHE A 58 25.784 20.527 6.419 1.00100.00 H new ATOM 0 HE1 PHE A 58 24.135 23.870 3.145 1.00100.00 H new ATOM 0 HE2 PHE A 58 23.346 20.821 6.070 1.00100.00 H new ATOM 0 HZ PHE A 58 22.521 22.495 4.431 1.00100.00 H new ATOM 891 N ASP A 59 30.712 21.546 3.910 1.00100.00 N ATOM 892 CA ASP A 59 32.152 21.503 4.010 1.00100.00 C ATOM 893 C ASP A 59 32.715 21.588 5.423 1.00100.00 C ATOM 894 O ASP A 59 33.591 20.771 5.720 1.00100.00 O ATOM 895 CB ASP A 59 32.817 22.553 3.073 1.00100.00 C ATOM 896 CG ASP A 59 34.335 22.440 3.123 1.00100.00 C ATOM 897 OD1 ASP A 59 34.838 21.379 2.697 1.00100.00 O ATOM 898 OD2 ASP A 59 34.962 23.415 3.590 1.00100.00 O1- ATOM 0 H ASP A 59 30.366 22.333 3.360 1.00100.00 H new ATOM 0 HA ASP A 59 32.416 20.501 3.672 1.00100.00 H new ATOM 0 HB2 ASP A 59 32.471 22.405 2.050 1.00100.00 H new ATOM 0 HB3 ASP A 59 32.513 23.557 3.370 1.00100.00 H new ATOM 903 N PRO A 60 32.241 22.494 6.343 1.00100.00 N ATOM 904 CA PRO A 60 32.784 22.583 7.684 1.00100.00 C ATOM 905 C PRO A 60 32.626 21.356 8.536 1.00100.00 C ATOM 906 O PRO A 60 33.449 21.182 9.437 1.00100.00 O ATOM 907 CB PRO A 60 32.116 23.788 8.341 1.00100.00 C ATOM 908 CG PRO A 60 31.622 24.613 7.150 1.00100.00 C ATOM 909 CD PRO A 60 31.289 23.555 6.101 1.00100.00 C ATOM 0 HA PRO A 60 33.866 22.688 7.599 1.00100.00 H new ATOM 0 HB2 PRO A 60 31.294 23.487 8.990 1.00100.00 H new ATOM 0 HB3 PRO A 60 32.818 24.351 8.956 1.00100.00 H new ATOM 0 HG2 PRO A 60 30.748 25.210 7.410 1.00100.00 H new ATOM 0 HG3 PRO A 60 32.387 25.304 6.795 1.00100.00 H new ATOM 0 HD2 PRO A 60 30.264 23.200 6.206 1.00100.00 H new ATOM 0 HD3 PRO A 60 31.386 23.953 5.091 1.00100.00 H new ATOM 917 N ASP A 61 31.598 20.509 8.280 1.00100.00 N ATOM 918 CA ASP A 61 31.382 19.339 9.091 1.00100.00 C ATOM 919 C ASP A 61 31.674 18.102 8.307 1.00100.00 C ATOM 920 O ASP A 61 31.114 17.886 7.230 1.00100.00 O ATOM 921 CB ASP A 61 29.917 19.204 9.582 1.00100.00 C ATOM 922 CG ASP A 61 29.488 20.430 10.376 1.00100.00 C ATOM 923 OD1 ASP A 61 30.326 20.921 11.164 1.00100.00 O ATOM 924 OD2 ASP A 61 28.331 20.858 10.177 1.00100.00 O1- ATOM 0 H ASP A 61 30.926 20.633 7.522 1.00100.00 H new ATOM 0 HA ASP A 61 32.047 19.453 9.947 1.00100.00 H new ATOM 0 HB2 ASP A 61 29.255 19.071 8.727 1.00100.00 H new ATOM 0 HB3 ASP A 61 29.819 18.313 10.202 1.00100.00 H new ATOM 929 N LEU A 62 32.592 17.265 8.841 1.00100.00 N ATOM 930 CA LEU A 62 32.931 16.026 8.202 1.00100.00 C ATOM 931 C LEU A 62 32.493 14.918 9.103 1.00100.00 C ATOM 932 O LEU A 62 32.942 14.792 10.247 1.00100.00 O ATOM 933 CB LEU A 62 34.421 15.860 7.826 1.00100.00 C ATOM 934 CG LEU A 62 34.867 16.972 6.870 1.00100.00 C ATOM 935 CD1 LEU A 62 36.361 16.820 6.589 1.00100.00 C ATOM 936 CD2 LEU A 62 34.109 16.905 5.544 1.00100.00 C ATOM 0 H LEU A 62 33.095 17.446 9.709 1.00100.00 H new ATOM 0 HA LEU A 62 32.413 16.009 7.243 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.033 15.882 8.728 1.00100.00 H new ATOM 0 HB3 LEU A 62 34.577 14.888 7.358 1.00100.00 H new ATOM 0 HG LEU A 62 34.656 17.931 7.342 1.00100.00 H new ATOM 0 HD11 LEU A 62 36.685 17.608 5.909 1.00100.00 H new ATOM 0 HD12 LEU A 62 36.917 16.896 7.524 1.00100.00 H new ATOM 0 HD13 LEU A 62 36.548 15.848 6.133 1.00100.00 H new ATOM 0 HD21 LEU A 62 34.449 17.707 4.889 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.296 15.943 5.066 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.041 17.017 5.730 1.00100.00 H new ATOM 948 N ASP A 63 31.586 14.083 8.549 1.00100.00 N ATOM 949 CA ASP A 63 30.986 12.944 9.200 1.00100.00 C ATOM 950 C ASP A 63 32.005 11.914 9.572 1.00100.00 C ATOM 951 O ASP A 63 31.935 11.335 10.654 1.00100.00 O ATOM 952 CB ASP A 63 29.957 12.209 8.309 1.00100.00 C ATOM 953 CG ASP A 63 28.657 12.991 8.138 1.00100.00 C ATOM 954 OD1 ASP A 63 28.452 13.953 8.908 1.00100.00 O ATOM 955 OD2 ASP A 63 27.881 12.600 7.237 1.00100.00 O1- ATOM 0 H ASP A 63 31.251 14.208 7.594 1.00100.00 H new ATOM 0 HA ASP A 63 30.499 13.366 10.079 1.00100.00 H new ATOM 0 HB2 ASP A 63 30.397 12.026 7.329 1.00100.00 H new ATOM 0 HB3 ASP A 63 29.735 11.235 8.746 1.00100.00 H new ATOM 960 N MET A 64 32.975 11.673 8.663 1.00100.00 N ATOM 961 CA MET A 64 34.031 10.711 8.834 1.00100.00 C ATOM 962 C MET A 64 34.898 11.034 10.018 1.00100.00 C ATOM 963 O MET A 64 35.144 10.164 10.856 1.00100.00 O ATOM 964 CB MET A 64 34.919 10.654 7.576 1.00100.00 C ATOM 965 CG MET A 64 34.078 10.252 6.365 1.00100.00 C ATOM 966 SD MET A 64 35.000 10.171 4.809 1.00100.00 S ATOM 967 CE MET A 64 36.155 8.838 5.216 1.00100.00 C ATOM 0 H MET A 64 33.026 12.168 7.773 1.00100.00 H new ATOM 0 HA MET A 64 33.553 9.746 9.002 1.00100.00 H new ATOM 0 HB2 MET A 64 35.382 11.625 7.402 1.00100.00 H new ATOM 0 HB3 MET A 64 35.727 9.938 7.723 1.00100.00 H new ATOM 0 HG2 MET A 64 33.628 9.278 6.558 1.00100.00 H new ATOM 0 HG3 MET A 64 33.261 10.965 6.253 1.00100.00 H new ATOM 0 HE1 MET A 64 36.594 8.444 4.299 1.00100.00 H new ATOM 0 HE2 MET A 64 36.945 9.225 5.860 1.00100.00 H new ATOM 0 HE3 MET A 64 35.622 8.041 5.735 1.00100.00 H new ATOM 977 N GLU A 65 35.285 12.324 10.163 1.00100.00 N ATOM 978 CA GLU A 65 36.120 12.772 11.244 1.00100.00 C ATOM 979 C GLU A 65 35.506 12.702 12.608 1.00100.00 C ATOM 980 O GLU A 65 36.172 12.257 13.545 1.00100.00 O ATOM 981 CB GLU A 65 36.626 14.211 11.076 1.00100.00 C ATOM 982 CG GLU A 65 37.446 14.336 9.792 1.00100.00 C ATOM 983 CD GLU A 65 38.046 15.730 9.646 1.00100.00 C ATOM 984 OE1 GLU A 65 37.505 16.661 10.283 1.00100.00 O ATOM 985 OE2 GLU A 65 39.037 15.840 8.892 1.00100.00 O1- ATOM 0 H GLU A 65 35.013 13.066 9.518 1.00100.00 H new ATOM 0 HA GLU A 65 36.939 12.055 11.183 1.00100.00 H new ATOM 0 HB2 GLU A 65 35.782 14.900 11.045 1.00100.00 H new ATOM 0 HB3 GLU A 65 37.236 14.492 11.934 1.00100.00 H new ATOM 0 HG2 GLU A 65 38.244 13.594 9.795 1.00100.00 H new ATOM 0 HG3 GLU A 65 36.812 14.119 8.932 1.00100.00 H new ATOM 992 N VAL A 66 34.214 13.098 12.741 1.00100.00 N ATOM 993 CA VAL A 66 33.599 13.121 14.045 1.00100.00 C ATOM 994 C VAL A 66 32.610 11.996 14.157 1.00100.00 C ATOM 995 O VAL A 66 31.708 11.848 13.335 1.00100.00 O ATOM 996 CB VAL A 66 32.925 14.462 14.348 1.00100.00 C ATOM 997 CG1 VAL A 66 32.364 14.461 15.771 1.00100.00 C ATOM 998 CG2 VAL A 66 33.941 15.596 14.212 1.00100.00 C ATOM 0 H VAL A 66 33.613 13.393 11.972 1.00100.00 H new ATOM 0 HA VAL A 66 34.387 12.991 14.786 1.00100.00 H new ATOM 0 HB VAL A 66 32.111 14.610 13.638 1.00100.00 H new ATOM 0 HG11 VAL A 66 31.887 15.420 15.975 1.00100.00 H new ATOM 0 HG12 VAL A 66 31.630 13.662 15.872 1.00100.00 H new ATOM 0 HG13 VAL A 66 33.175 14.301 16.482 1.00100.00 H new ATOM 0 HG21 VAL A 66 33.455 16.547 14.429 1.00100.00 H new ATOM 0 HG22 VAL A 66 34.759 15.438 14.915 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.334 15.613 13.195 1.00100.00 H new ATOM 1008 N VAL A 67 32.805 11.167 15.209 1.00100.00 N ATOM 1009 CA VAL A 67 31.990 10.021 15.543 1.00100.00 C ATOM 1010 C VAL A 67 30.588 10.468 15.893 1.00100.00 C ATOM 1011 O VAL A 67 29.609 9.862 15.451 1.00100.00 O ATOM 1012 CB VAL A 67 32.595 9.251 16.719 1.00100.00 C ATOM 1013 CG1 VAL A 67 31.702 8.071 17.104 1.00100.00 C ATOM 1014 CG2 VAL A 67 33.980 8.727 16.338 1.00100.00 C ATOM 0 H VAL A 67 33.574 11.302 15.865 1.00100.00 H new ATOM 0 HA VAL A 67 31.954 9.361 14.676 1.00100.00 H new ATOM 0 HB VAL A 67 32.677 9.929 17.569 1.00100.00 H new ATOM 0 HG11 VAL A 67 32.148 7.535 17.942 1.00100.00 H new ATOM 0 HG12 VAL A 67 30.717 8.439 17.392 1.00100.00 H new ATOM 0 HG13 VAL A 67 31.603 7.397 16.253 1.00100.00 H new ATOM 0 HG21 VAL A 67 34.406 8.180 17.179 1.00100.00 H new ATOM 0 HG22 VAL A 67 33.894 8.062 15.479 1.00100.00 H new ATOM 0 HG23 VAL A 67 34.629 9.565 16.085 1.00100.00 H new ATOM 1024 N PHE A 68 30.480 11.553 16.694 1.00100.00 N ATOM 1025 CA PHE A 68 29.219 12.086 17.128 1.00100.00 C ATOM 1026 C PHE A 68 28.540 12.842 16.028 1.00100.00 C ATOM 1027 O PHE A 68 29.191 13.469 15.190 1.00100.00 O ATOM 1028 CB PHE A 68 29.343 13.000 18.364 1.00100.00 C ATOM 1029 CG PHE A 68 29.972 12.290 19.538 1.00100.00 C ATOM 1030 CD1 PHE A 68 31.364 12.283 19.687 1.00100.00 C ATOM 1031 CD2 PHE A 68 29.163 11.614 20.463 1.00100.00 C ATOM 1032 CE1 PHE A 68 31.950 11.609 20.766 1.00100.00 C ATOM 1033 CE2 PHE A 68 29.750 10.942 21.543 1.00100.00 C ATOM 1034 CZ PHE A 68 31.143 10.940 21.696 1.00100.00 C ATOM 0 H PHE A 68 31.286 12.069 17.046 1.00100.00 H new ATOM 0 HA PHE A 68 28.618 11.221 17.408 1.00100.00 H new ATOM 0 HB2 PHE A 68 29.941 13.875 18.108 1.00100.00 H new ATOM 0 HB3 PHE A 68 28.354 13.361 18.647 1.00100.00 H new ATOM 0 HD1 PHE A 68 31.986 12.797 18.970 1.00100.00 H new ATOM 0 HD2 PHE A 68 28.090 11.612 20.343 1.00100.00 H new ATOM 0 HE1 PHE A 68 33.024 11.605 20.881 1.00100.00 H new ATOM 0 HE2 PHE A 68 29.128 10.425 22.259 1.00100.00 H new ATOM 0 HZ PHE A 68 31.594 10.423 22.530 1.00100.00 H new ATOM 1044 N GLU A 69 27.187 12.778 16.035 1.00100.00 N ATOM 1045 CA GLU A 69 26.301 13.412 15.087 1.00100.00 C ATOM 1046 C GLU A 69 26.596 13.049 13.653 1.00100.00 C ATOM 1047 O GLU A 69 26.520 13.888 12.751 1.00100.00 O ATOM 1048 CB GLU A 69 26.203 14.955 15.237 1.00100.00 C ATOM 1049 CG GLU A 69 25.771 15.319 16.655 1.00100.00 C ATOM 1050 CD GLU A 69 25.649 16.829 16.811 1.00100.00 C ATOM 1051 OE1 GLU A 69 26.714 17.483 16.854 1.00100.00 O ATOM 1052 OE2 GLU A 69 24.495 17.302 16.881 1.00100.00 O1- ATOM 0 H GLU A 69 26.680 12.251 16.746 1.00100.00 H new ATOM 0 HA GLU A 69 25.325 13.002 15.346 1.00100.00 H new ATOM 0 HB2 GLU A 69 27.167 15.412 15.014 1.00100.00 H new ATOM 0 HB3 GLU A 69 25.488 15.353 14.517 1.00100.00 H new ATOM 0 HG2 GLU A 69 24.815 14.847 16.881 1.00100.00 H new ATOM 0 HG3 GLU A 69 26.495 14.932 17.372 1.00100.00 H new ATOM 1059 N THR A 70 26.925 11.760 13.412 1.00100.00 N ATOM 1060 CA THR A 70 27.207 11.282 12.085 1.00100.00 C ATOM 1061 C THR A 70 25.866 11.077 11.435 1.00100.00 C ATOM 1062 O THR A 70 24.952 10.509 12.039 1.00100.00 O ATOM 1063 CB THR A 70 28.012 9.999 12.077 1.00100.00 C ATOM 1064 OG1 THR A 70 29.289 10.257 12.620 1.00100.00 O ATOM 1065 CG2 THR A 70 28.160 9.463 10.655 1.00100.00 C ATOM 0 H THR A 70 26.996 11.047 14.138 1.00100.00 H new ATOM 0 HA THR A 70 27.823 12.003 11.548 1.00100.00 H new ATOM 0 HB THR A 70 27.493 9.250 12.675 1.00100.00 H new ATOM 0 HG1 THR A 70 29.274 10.090 13.586 1.00100.00 H new ATOM 0 HG21 THR A 70 28.741 8.541 10.672 1.00100.00 H new ATOM 0 HG22 THR A 70 27.173 9.262 10.237 1.00100.00 H new ATOM 0 HG23 THR A 70 28.671 10.203 10.039 1.00100.00 H new ATOM 1073 N GLN A 71 25.728 11.587 10.193 1.00100.00 N ATOM 1074 CA GLN A 71 24.512 11.474 9.431 1.00100.00 C ATOM 1075 C GLN A 71 24.442 10.044 8.879 1.00100.00 C ATOM 1076 O GLN A 71 23.352 9.429 8.999 1.00100.00 O ATOM 1077 CB GLN A 71 24.441 12.402 8.198 1.00100.00 C ATOM 1078 CG GLN A 71 24.697 13.873 8.513 1.00100.00 C ATOM 1079 CD GLN A 71 24.495 14.721 7.259 1.00100.00 C ATOM 1080 OE1 GLN A 71 23.698 15.657 7.263 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.204 14.388 6.176 1.00100.00 N ATOM 1082 OXT GLN A 71 25.477 9.590 8.347 1.00100.00 O1- ATOM 0 H GLN A 71 26.473 12.087 9.707 1.00100.00 H new ATOM 0 HA GLN A 71 23.702 11.746 10.107 1.00100.00 H new ATOM 0 HB2 GLN A 71 25.171 12.067 7.461 1.00100.00 H new ATOM 0 HB3 GLN A 71 23.457 12.305 7.739 1.00100.00 H new ATOM 0 HG2 GLN A 71 24.021 14.207 9.300 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.712 14.001 8.889 1.00100.00 H new ATOM 0 HE21 GLN A 71 25.855 13.604 6.214 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.094 14.918 5.311 1.00100.00 H new