USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 24 GLN : amide:sc= -1.75 K(o=-0.65,f=-3.5!) USER MOD Set 1.2: A 25 SER OG : rot 65:sc= 1.1 USER MOD Set 2.1: A 11 ASN : amide:sc= -7.49! C(o=-20!,f=-24!) USER MOD Set 2.2: A 12 ASN : amide:sc= -12.1! C(o=-20!,f=-23!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0308) USER MOD Single : A 14 LYS NZ :NH3+ -100:sc= -0.0715 (180deg=-0.903) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot -150:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 85:sc= 1.21 USER MOD Single : A 36 SER OG : rot 92:sc= 0.145 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.705 3.909 17.849 1.00 0.00 N ATOM 2 CA ALA A 1 -22.187 2.646 17.315 1.00 0.00 C ATOM 3 C ALA A 1 -21.041 1.927 16.603 1.00 0.00 C ATOM 4 O ALA A 1 -20.672 0.815 16.980 1.00 0.00 O ATOM 5 CB ALA A 1 -23.377 2.905 16.389 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.483 4.400 18.334 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.935 3.729 18.524 1.00 0.00 H new ATOM 0 H3 ALA A 1 -21.352 4.503 17.071 1.00 0.00 H new ATOM 0 HA ALA A 1 -22.534 1.997 18.119 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -23.739 1.958 15.988 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -24.176 3.391 16.950 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -23.065 3.551 15.568 1.00 0.00 H new ATOM 11 N ARG A 2 -20.509 2.589 15.587 1.00 0.00 N ATOM 12 CA ARG A 2 -19.411 2.025 14.819 1.00 0.00 C ATOM 13 C ARG A 2 -18.295 1.557 15.754 1.00 0.00 C ATOM 14 O ARG A 2 -17.998 2.214 16.751 1.00 0.00 O ATOM 15 CB ARG A 2 -18.845 3.050 13.834 1.00 0.00 C ATOM 16 CG ARG A 2 -18.540 2.401 12.483 1.00 0.00 C ATOM 17 CD ARG A 2 -18.850 3.361 11.331 1.00 0.00 C ATOM 18 NE ARG A 2 -18.344 2.803 10.058 1.00 0.00 N ATOM 19 CZ ARG A 2 -18.801 3.156 8.848 1.00 0.00 C ATOM 20 NH1 ARG A 2 -19.778 4.066 8.741 1.00 0.00 N ATOM 21 NH2 ARG A 2 -18.282 2.597 7.747 1.00 0.00 N ATOM 0 H ARG A 2 -20.817 3.511 15.277 1.00 0.00 H new ATOM 0 HA ARG A 2 -19.800 1.175 14.258 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -19.559 3.862 13.698 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -17.936 3.490 14.244 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -17.491 2.108 12.445 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -19.129 1.491 12.371 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -19.925 3.526 11.263 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -18.390 4.331 11.521 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.601 2.106 10.104 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -20.174 4.490 9.580 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -20.126 4.335 7.821 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -17.539 1.903 7.829 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.630 2.865 6.826 1.00 0.00 H new ATOM 32 N SER A 3 -17.707 0.424 15.400 1.00 0.00 N ATOM 33 CA SER A 3 -16.629 -0.141 16.195 1.00 0.00 C ATOM 34 C SER A 3 -16.044 -1.365 15.488 1.00 0.00 C ATOM 35 O SER A 3 -14.829 -1.553 15.467 1.00 0.00 O ATOM 36 CB SER A 3 -17.117 -0.519 17.594 1.00 0.00 C ATOM 37 OG SER A 3 -16.036 -0.742 18.495 1.00 0.00 O ATOM 0 H SER A 3 -17.956 -0.119 14.573 1.00 0.00 H new ATOM 0 HA SER A 3 -15.851 0.615 16.303 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.754 0.275 17.982 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.730 -1.418 17.533 1.00 0.00 H new ATOM 0 HG SER A 3 -16.389 -0.980 19.378 1.00 0.00 H new ATOM 42 N TYR A 4 -16.936 -2.168 14.927 1.00 0.00 N ATOM 43 CA TYR A 4 -16.524 -3.370 14.221 1.00 0.00 C ATOM 44 C TYR A 4 -15.648 -4.254 15.111 1.00 0.00 C ATOM 45 O TYR A 4 -16.150 -5.158 15.779 1.00 0.00 O ATOM 46 CB TYR A 4 -15.697 -2.893 13.025 1.00 0.00 C ATOM 47 CG TYR A 4 -16.537 -2.374 11.857 1.00 0.00 C ATOM 48 CD1 TYR A 4 -17.042 -1.091 11.887 1.00 0.00 C ATOM 49 CD2 TYR A 4 -16.787 -3.188 10.771 1.00 0.00 C ATOM 50 CE1 TYR A 4 -17.833 -0.602 10.787 1.00 0.00 C ATOM 51 CE2 TYR A 4 -17.577 -2.700 9.671 1.00 0.00 C ATOM 52 CZ TYR A 4 -18.061 -1.430 9.733 1.00 0.00 C ATOM 53 OH TYR A 4 -18.807 -0.969 8.693 1.00 0.00 O ATOM 0 H TYR A 4 -17.943 -2.010 14.947 1.00 0.00 H new ATOM 0 HA TYR A 4 -17.392 -3.957 13.922 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -15.023 -2.102 13.354 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -15.075 -3.717 12.674 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -16.844 -0.453 12.736 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -16.390 -4.192 10.746 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -18.236 0.400 10.799 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -17.781 -3.328 8.816 1.00 0.00 H new ATOM 0 HH TYR A 4 -18.886 -1.669 8.012 1.00 0.00 H new ATOM 62 N GLY A 5 -14.356 -3.963 15.092 1.00 0.00 N ATOM 63 CA GLY A 5 -13.407 -4.721 15.889 1.00 0.00 C ATOM 64 C GLY A 5 -12.389 -3.794 16.557 1.00 0.00 C ATOM 65 O GLY A 5 -12.412 -3.615 17.773 1.00 0.00 O ATOM 0 H GLY A 5 -13.944 -3.213 14.537 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -13.939 -5.291 16.650 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -12.888 -5.441 15.256 1.00 0.00 H new ATOM 69 N ASN A 6 -11.519 -3.230 15.732 1.00 0.00 N ATOM 70 CA ASN A 6 -10.495 -2.326 16.227 1.00 0.00 C ATOM 71 C ASN A 6 -10.169 -1.291 15.150 1.00 0.00 C ATOM 72 O ASN A 6 -9.443 -1.583 14.201 1.00 0.00 O ATOM 73 CB ASN A 6 -9.207 -3.083 16.560 1.00 0.00 C ATOM 74 CG ASN A 6 -8.603 -2.585 17.875 1.00 0.00 C ATOM 75 OD1 ASN A 6 -9.043 -2.928 18.959 1.00 0.00 O ATOM 76 ND2 ASN A 6 -7.572 -1.758 17.717 1.00 0.00 N ATOM 0 H ASN A 6 -11.502 -3.382 14.723 1.00 0.00 H new ATOM 0 HA ASN A 6 -10.876 -1.847 17.129 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.417 -4.150 16.633 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.486 -2.954 15.753 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.099 -1.370 18.534 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.255 -1.512 16.779 1.00 0.00 H new ATOM 82 N GLY A 7 -10.723 -0.101 15.331 1.00 0.00 N ATOM 83 CA GLY A 7 -10.502 0.979 14.385 1.00 0.00 C ATOM 84 C GLY A 7 -11.232 0.715 13.067 1.00 0.00 C ATOM 85 O GLY A 7 -11.005 -0.309 12.423 1.00 0.00 O ATOM 0 H GLY A 7 -11.325 0.139 16.119 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.849 1.919 14.814 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.434 1.089 14.197 1.00 0.00 H new ATOM 89 N VAL A 8 -12.094 1.653 12.705 1.00 0.00 N ATOM 90 CA VAL A 8 -12.859 1.533 11.475 1.00 0.00 C ATOM 91 C VAL A 8 -13.309 2.924 11.022 1.00 0.00 C ATOM 92 O VAL A 8 -12.860 3.418 9.989 1.00 0.00 O ATOM 93 CB VAL A 8 -14.025 0.564 11.677 1.00 0.00 C ATOM 94 CG1 VAL A 8 -15.147 0.840 10.675 1.00 0.00 C ATOM 95 CG2 VAL A 8 -13.552 -0.888 11.586 1.00 0.00 C ATOM 0 H VAL A 8 -12.280 2.500 13.242 1.00 0.00 H new ATOM 0 HA VAL A 8 -12.241 1.116 10.680 1.00 0.00 H new ATOM 0 HB VAL A 8 -14.425 0.724 12.678 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -15.964 0.137 10.840 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -15.512 1.858 10.809 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -14.766 0.721 9.661 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -14.400 -1.557 11.733 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.115 -1.067 10.604 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -12.804 -1.076 12.356 1.00 0.00 H new ATOM 105 N TYR A 9 -14.188 3.515 11.817 1.00 0.00 N ATOM 106 CA TYR A 9 -14.703 4.838 11.511 1.00 0.00 C ATOM 107 C TYR A 9 -13.562 5.821 11.239 1.00 0.00 C ATOM 108 O TYR A 9 -13.768 6.858 10.611 1.00 0.00 O ATOM 109 CB TYR A 9 -15.466 5.292 12.757 1.00 0.00 C ATOM 110 CG TYR A 9 -14.760 4.963 14.073 1.00 0.00 C ATOM 111 CD1 TYR A 9 -13.791 5.812 14.567 1.00 0.00 C ATOM 112 CD2 TYR A 9 -15.092 3.817 14.766 1.00 0.00 C ATOM 113 CE1 TYR A 9 -13.126 5.502 15.807 1.00 0.00 C ATOM 114 CE2 TYR A 9 -14.427 3.507 16.006 1.00 0.00 C ATOM 115 CZ TYR A 9 -13.478 4.365 16.465 1.00 0.00 C ATOM 116 OH TYR A 9 -12.850 4.071 17.635 1.00 0.00 O ATOM 0 H TYR A 9 -14.557 3.101 12.673 1.00 0.00 H new ATOM 0 HA TYR A 9 -15.334 4.809 10.622 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -15.625 6.369 12.701 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -16.451 4.824 12.758 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -13.531 6.709 14.024 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -15.850 3.152 14.379 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -12.365 6.158 16.205 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -14.677 2.613 16.558 1.00 0.00 H new ATOM 0 HH TYR A 9 -13.204 3.230 17.994 1.00 0.00 H new ATOM 125 N CYS A 10 -12.384 5.460 11.725 1.00 0.00 N ATOM 126 CA CYS A 10 -11.210 6.298 11.543 1.00 0.00 C ATOM 127 C CYS A 10 -11.358 7.533 12.434 1.00 0.00 C ATOM 128 O CYS A 10 -12.465 8.036 12.624 1.00 0.00 O ATOM 129 CB CYS A 10 -11.008 6.673 10.074 1.00 0.00 C ATOM 130 SG CYS A 10 -9.434 6.092 9.344 1.00 0.00 S ATOM 0 H CYS A 10 -12.217 4.599 12.245 1.00 0.00 H new ATOM 0 HA CYS A 10 -10.316 5.747 11.836 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -11.835 6.265 9.492 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -11.057 7.758 9.980 1.00 0.00 H new ATOM 134 N ASN A 11 -10.227 7.985 12.956 1.00 0.00 N ATOM 135 CA ASN A 11 -10.217 9.151 13.822 1.00 0.00 C ATOM 136 C ASN A 11 -10.586 10.391 13.005 1.00 0.00 C ATOM 137 O ASN A 11 -11.744 10.807 12.991 1.00 0.00 O ATOM 138 CB ASN A 11 -8.829 9.378 14.423 1.00 0.00 C ATOM 139 CG ASN A 11 -8.723 10.771 15.049 1.00 0.00 C ATOM 140 OD1 ASN A 11 -8.000 11.635 14.581 1.00 0.00 O ATOM 141 ND2 ASN A 11 -9.481 10.939 16.127 1.00 0.00 N ATOM 0 H ASN A 11 -9.312 7.565 12.796 1.00 0.00 H new ATOM 0 HA ASN A 11 -10.935 8.981 14.624 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.628 8.619 15.179 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.071 9.265 13.648 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.481 11.834 16.616 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.063 10.173 16.465 1.00 0.00 H new ATOM 147 N ASN A 12 -9.581 10.946 12.344 1.00 0.00 N ATOM 148 CA ASN A 12 -9.785 12.130 11.527 1.00 0.00 C ATOM 149 C ASN A 12 -8.436 12.614 10.991 1.00 0.00 C ATOM 150 O ASN A 12 -8.298 12.881 9.798 1.00 0.00 O ATOM 151 CB ASN A 12 -10.403 13.265 12.346 1.00 0.00 C ATOM 152 CG ASN A 12 -9.826 13.296 13.763 1.00 0.00 C ATOM 153 OD1 ASN A 12 -10.400 12.777 14.706 1.00 0.00 O ATOM 154 ND2 ASN A 12 -8.662 13.932 13.859 1.00 0.00 N ATOM 0 H ASN A 12 -8.623 10.597 12.358 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.459 11.865 10.712 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.215 14.218 11.852 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.485 13.138 12.393 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -8.195 14.008 14.763 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -8.236 14.344 13.029 1.00 0.00 H new ATOM 160 N LYS A 13 -7.476 12.711 11.898 1.00 0.00 N ATOM 161 CA LYS A 13 -6.142 13.157 11.532 1.00 0.00 C ATOM 162 C LYS A 13 -5.237 11.941 11.336 1.00 0.00 C ATOM 163 O LYS A 13 -4.546 11.832 10.324 1.00 0.00 O ATOM 164 CB LYS A 13 -5.612 14.161 12.559 1.00 0.00 C ATOM 165 CG LYS A 13 -4.112 14.396 12.370 1.00 0.00 C ATOM 166 CD LYS A 13 -3.328 13.951 13.606 1.00 0.00 C ATOM 167 CE LYS A 13 -3.196 12.428 13.653 1.00 0.00 C ATOM 168 NZ LYS A 13 -2.027 12.033 14.469 1.00 0.00 N ATOM 0 H LYS A 13 -7.595 12.488 12.886 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.166 13.691 10.582 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.147 15.105 12.460 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.802 13.791 13.567 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.762 13.848 11.496 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.927 15.453 12.179 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.337 14.405 13.595 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.831 14.304 14.506 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.103 11.991 14.071 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.090 12.035 12.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.892 11.004 14.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.177 12.515 14.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.189 12.302 15.460 1.00 0.00 H new ATOM 178 N LYS A 14 -5.268 11.055 12.322 1.00 0.00 N ATOM 179 CA LYS A 14 -4.460 9.850 12.271 1.00 0.00 C ATOM 180 C LYS A 14 -5.067 8.874 11.262 1.00 0.00 C ATOM 181 O LYS A 14 -4.360 8.333 10.412 1.00 0.00 O ATOM 182 CB LYS A 14 -4.291 9.259 13.672 1.00 0.00 C ATOM 183 CG LYS A 14 -5.645 8.868 14.270 1.00 0.00 C ATOM 184 CD LYS A 14 -5.474 8.240 15.654 1.00 0.00 C ATOM 185 CE LYS A 14 -5.905 9.210 16.754 1.00 0.00 C ATOM 186 NZ LYS A 14 -7.073 8.674 17.489 1.00 0.00 N ATOM 0 H LYS A 14 -5.841 11.149 13.161 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.453 10.082 11.923 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.644 8.383 13.625 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.799 9.985 14.320 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.282 9.749 14.343 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.149 8.164 13.608 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.065 7.326 15.718 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.432 7.957 15.802 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.078 9.377 17.445 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.155 10.177 16.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.941 9.127 17.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.135 7.647 17.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.964 8.871 18.504 1.00 0.00 H new ATOM 196 N CYS A 15 -6.372 8.680 11.386 1.00 0.00 N ATOM 197 CA CYS A 15 -7.082 7.780 10.494 1.00 0.00 C ATOM 198 C CYS A 15 -6.223 6.531 10.287 1.00 0.00 C ATOM 199 O CYS A 15 -5.503 6.426 9.295 1.00 0.00 O ATOM 200 CB CYS A 15 -7.434 8.457 9.168 1.00 0.00 C ATOM 201 SG CYS A 15 -8.845 7.710 8.275 1.00 0.00 S ATOM 0 H CYS A 15 -6.956 9.131 12.091 1.00 0.00 H new ATOM 0 HA CYS A 15 -8.033 7.495 10.944 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.659 9.506 9.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.558 8.432 8.520 1.00 0.00 H new ATOM 205 N TRP A 16 -6.327 5.616 11.239 1.00 0.00 N ATOM 206 CA TRP A 16 -5.568 4.378 11.172 1.00 0.00 C ATOM 207 C TRP A 16 -5.636 3.857 9.737 1.00 0.00 C ATOM 208 O TRP A 16 -4.605 3.668 9.091 1.00 0.00 O ATOM 209 CB TRP A 16 -6.080 3.366 12.200 1.00 0.00 C ATOM 210 CG TRP A 16 -7.568 3.508 12.527 1.00 0.00 C ATOM 211 CD1 TRP A 16 -8.613 3.021 11.843 1.00 0.00 C ATOM 212 CD2 TRP A 16 -8.137 4.208 13.653 1.00 0.00 C ATOM 213 NE1 TRP A 16 -9.809 3.354 12.446 1.00 0.00 N ATOM 214 CE2 TRP A 16 -9.510 4.098 13.581 1.00 0.00 C ATOM 215 CE3 TRP A 16 -7.511 4.909 14.699 1.00 0.00 C ATOM 216 CZ2 TRP A 16 -10.375 4.666 14.524 1.00 0.00 C ATOM 217 CZ3 TRP A 16 -8.390 5.470 15.634 1.00 0.00 C ATOM 218 CH2 TRP A 16 -9.775 5.369 15.575 1.00 0.00 C ATOM 0 H TRP A 16 -6.925 5.706 12.061 1.00 0.00 H new ATOM 0 HA TRP A 16 -4.523 4.552 11.429 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.895 2.359 11.826 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.505 3.475 13.119 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -8.530 2.442 10.935 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -10.741 3.101 12.119 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.438 5.007 14.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -11.448 4.567 14.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -7.961 6.020 16.459 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -10.385 5.831 16.337 1.00 0.00 H new ATOM 228 N VAL A 17 -6.859 3.640 9.276 1.00 0.00 N ATOM 229 CA VAL A 17 -7.074 3.146 7.927 1.00 0.00 C ATOM 230 C VAL A 17 -6.473 1.745 7.800 1.00 0.00 C ATOM 231 O VAL A 17 -7.189 0.748 7.890 1.00 0.00 O ATOM 232 CB VAL A 17 -6.504 4.136 6.909 1.00 0.00 C ATOM 233 CG1 VAL A 17 -6.220 3.445 5.573 1.00 0.00 C ATOM 234 CG2 VAL A 17 -7.441 5.329 6.720 1.00 0.00 C ATOM 0 H VAL A 17 -7.712 3.797 9.813 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.140 3.063 7.716 1.00 0.00 H new ATOM 0 HB VAL A 17 -5.559 4.512 7.300 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.816 4.170 4.867 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.497 2.644 5.724 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.145 3.028 5.175 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.012 6.017 5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -8.409 4.978 6.362 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.571 5.844 7.672 1.00 0.00 H new ATOM 244 N ASN A 18 -5.165 1.713 7.593 1.00 0.00 N ATOM 245 CA ASN A 18 -4.460 0.451 7.453 1.00 0.00 C ATOM 246 C ASN A 18 -3.169 0.499 8.274 1.00 0.00 C ATOM 247 O ASN A 18 -2.119 0.888 7.765 1.00 0.00 O ATOM 248 CB ASN A 18 -4.082 0.190 5.993 1.00 0.00 C ATOM 249 CG ASN A 18 -4.717 -1.106 5.486 1.00 0.00 C ATOM 250 OD1 ASN A 18 -4.280 -2.203 5.790 1.00 0.00 O ATOM 251 ND2 ASN A 18 -5.772 -0.919 4.697 1.00 0.00 N ATOM 0 H ASN A 18 -4.575 2.542 7.519 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.119 -0.344 7.803 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.409 1.026 5.374 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.998 0.129 5.900 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.266 -1.722 4.307 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.087 0.027 4.482 1.00 0.00 H new ATOM 257 N ARG A 19 -3.290 0.096 9.531 1.00 0.00 N ATOM 258 CA ARG A 19 -2.147 0.089 10.427 1.00 0.00 C ATOM 259 C ARG A 19 -1.696 -1.348 10.700 1.00 0.00 C ATOM 260 O ARG A 19 -0.571 -1.576 11.142 1.00 0.00 O ATOM 261 CB ARG A 19 -2.482 0.771 11.755 1.00 0.00 C ATOM 262 CG ARG A 19 -3.770 0.202 12.354 1.00 0.00 C ATOM 263 CD ARG A 19 -3.873 0.533 13.844 1.00 0.00 C ATOM 264 NE ARG A 19 -2.871 -0.245 14.607 1.00 0.00 N ATOM 265 CZ ARG A 19 -3.071 -1.492 15.055 1.00 0.00 C ATOM 266 NH1 ARG A 19 -4.237 -2.110 14.819 1.00 0.00 N ATOM 267 NH2 ARG A 19 -2.105 -2.121 15.738 1.00 0.00 N ATOM 0 H ARG A 19 -4.162 -0.228 9.949 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.342 0.641 9.941 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.659 0.634 12.456 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.592 1.844 11.599 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.632 0.610 11.826 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.794 -0.879 12.215 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.712 1.600 14.000 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.875 0.305 14.207 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.972 0.196 14.804 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.972 -1.631 14.298 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.389 -3.059 15.160 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.218 -1.651 15.917 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.257 -3.070 16.079 1.00 0.00 H new ATOM 278 N GLY A 20 -2.597 -2.280 10.425 1.00 0.00 N ATOM 279 CA GLY A 20 -2.307 -3.687 10.636 1.00 0.00 C ATOM 280 C GLY A 20 -0.990 -4.082 9.963 1.00 0.00 C ATOM 281 O GLY A 20 -0.099 -4.631 10.609 1.00 0.00 O ATOM 0 H GLY A 20 -3.529 -2.087 10.058 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.250 -3.894 11.705 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.120 -4.294 10.237 1.00 0.00 H new ATOM 285 N GLU A 21 -0.911 -3.788 8.673 1.00 0.00 N ATOM 286 CA GLU A 21 0.282 -4.105 7.906 1.00 0.00 C ATOM 287 C GLU A 21 1.516 -3.484 8.563 1.00 0.00 C ATOM 288 O GLU A 21 2.589 -4.087 8.571 1.00 0.00 O ATOM 289 CB GLU A 21 0.139 -3.640 6.455 1.00 0.00 C ATOM 290 CG GLU A 21 -0.152 -2.141 6.386 1.00 0.00 C ATOM 291 CD GLU A 21 1.129 -1.343 6.141 1.00 0.00 C ATOM 292 OE1 GLU A 21 2.127 -1.903 5.662 1.00 0.00 O ATOM 293 OE2 GLU A 21 1.066 -0.096 6.465 1.00 0.00 O ATOM 0 H GLU A 21 -1.653 -3.334 8.140 1.00 0.00 H new ATOM 0 HA GLU A 21 0.408 -5.188 7.895 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.054 -3.862 5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.665 -4.193 5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.866 -1.942 5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.616 -1.814 7.317 1.00 0.00 H new ATOM 299 N ALA A 22 1.325 -2.286 9.096 1.00 0.00 N ATOM 300 CA ALA A 22 2.409 -1.577 9.752 1.00 0.00 C ATOM 301 C ALA A 22 2.890 -2.390 10.956 1.00 0.00 C ATOM 302 O ALA A 22 4.085 -2.634 11.107 1.00 0.00 O ATOM 303 CB ALA A 22 1.938 -0.175 10.146 1.00 0.00 C ATOM 0 H ALA A 22 0.435 -1.789 9.087 1.00 0.00 H new ATOM 0 HA ALA A 22 3.255 -1.459 9.075 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.752 0.357 10.638 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.635 0.371 9.253 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.091 -0.254 10.828 1.00 0.00 H new ATOM 309 N THR A 23 1.931 -2.787 11.782 1.00 0.00 N ATOM 310 CA THR A 23 2.242 -3.567 12.967 1.00 0.00 C ATOM 311 C THR A 23 2.978 -4.852 12.582 1.00 0.00 C ATOM 312 O THR A 23 4.146 -5.030 12.927 1.00 0.00 O ATOM 313 CB THR A 23 0.936 -3.818 13.723 1.00 0.00 C ATOM 314 OG1 THR A 23 0.814 -2.693 14.588 1.00 0.00 O ATOM 315 CG2 THR A 23 1.031 -5.012 14.676 1.00 0.00 C ATOM 0 H THR A 23 0.940 -2.583 11.653 1.00 0.00 H new ATOM 0 HA THR A 23 2.920 -3.028 13.629 1.00 0.00 H new ATOM 0 HB THR A 23 0.130 -3.987 13.009 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.331 -2.955 15.399 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.078 -5.146 15.187 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.269 -5.912 14.109 1.00 0.00 H new ATOM 0 HG23 THR A 23 1.814 -4.829 15.411 1.00 0.00 H new ATOM 323 N GLN A 24 2.265 -5.715 11.874 1.00 0.00 N ATOM 324 CA GLN A 24 2.836 -6.978 11.438 1.00 0.00 C ATOM 325 C GLN A 24 4.182 -6.743 10.749 1.00 0.00 C ATOM 326 O GLN A 24 5.062 -7.603 10.787 1.00 0.00 O ATOM 327 CB GLN A 24 1.872 -7.726 10.515 1.00 0.00 C ATOM 328 CG GLN A 24 1.349 -6.809 9.409 1.00 0.00 C ATOM 329 CD GLN A 24 1.982 -7.159 8.060 1.00 0.00 C ATOM 330 OE1 GLN A 24 3.179 -7.367 7.943 1.00 0.00 O ATOM 331 NE2 GLN A 24 1.116 -7.211 7.053 1.00 0.00 N ATOM 0 H GLN A 24 1.297 -5.565 11.591 1.00 0.00 H new ATOM 0 HA GLN A 24 3.003 -7.601 12.317 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.379 -8.583 10.072 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.035 -8.115 11.095 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.265 -6.899 9.340 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.568 -5.771 9.659 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.127 -7.026 7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.440 -7.436 6.112 1.00 0.00 H new ATOM 338 N SER A 25 4.300 -5.574 10.136 1.00 0.00 N ATOM 339 CA SER A 25 5.525 -5.215 9.440 1.00 0.00 C ATOM 340 C SER A 25 6.607 -4.829 10.450 1.00 0.00 C ATOM 341 O SER A 25 6.345 -4.082 11.391 1.00 0.00 O ATOM 342 CB SER A 25 5.283 -4.068 8.456 1.00 0.00 C ATOM 343 OG SER A 25 4.586 -4.502 7.292 1.00 0.00 O ATOM 0 H SER A 25 3.568 -4.864 10.107 1.00 0.00 H new ATOM 0 HA SER A 25 5.862 -6.081 8.871 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.711 -3.282 8.949 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.239 -3.632 8.165 1.00 0.00 H new ATOM 0 HG SER A 25 3.687 -4.802 7.542 1.00 0.00 H new ATOM 348 N ILE A 26 7.801 -5.357 10.221 1.00 0.00 N ATOM 349 CA ILE A 26 8.923 -5.076 11.098 1.00 0.00 C ATOM 350 C ILE A 26 9.033 -3.565 11.314 1.00 0.00 C ATOM 351 O ILE A 26 9.293 -3.111 12.427 1.00 0.00 O ATOM 352 CB ILE A 26 10.204 -5.713 10.552 1.00 0.00 C ATOM 353 CG1 ILE A 26 10.671 -4.999 9.281 1.00 0.00 C ATOM 354 CG2 ILE A 26 10.017 -7.215 10.331 1.00 0.00 C ATOM 355 CD1 ILE A 26 9.766 -5.340 8.096 1.00 0.00 C ATOM 0 H ILE A 26 8.015 -5.978 9.440 1.00 0.00 H new ATOM 0 HA ILE A 26 8.761 -5.527 12.077 1.00 0.00 H new ATOM 0 HB ILE A 26 10.991 -5.593 11.296 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.671 -3.921 9.444 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.697 -5.287 9.054 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.941 -7.643 9.943 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.765 -7.693 11.277 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.212 -7.380 9.615 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.120 -4.820 7.206 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.787 -6.415 7.920 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.745 -5.028 8.316 1.00 0.00 H new ATOM 366 N ILE A 27 8.827 -2.829 10.232 1.00 0.00 N ATOM 367 CA ILE A 27 8.898 -1.379 10.289 1.00 0.00 C ATOM 368 C ILE A 27 7.950 -0.868 11.375 1.00 0.00 C ATOM 369 O ILE A 27 8.182 0.189 11.960 1.00 0.00 O ATOM 370 CB ILE A 27 8.635 -0.775 8.908 1.00 0.00 C ATOM 371 CG1 ILE A 27 7.481 -1.494 8.207 1.00 0.00 C ATOM 372 CG2 ILE A 27 9.908 -0.770 8.060 1.00 0.00 C ATOM 373 CD1 ILE A 27 6.764 -0.558 7.230 1.00 0.00 C ATOM 0 H ILE A 27 8.611 -3.210 9.311 1.00 0.00 H new ATOM 0 HA ILE A 27 9.902 -1.057 10.566 1.00 0.00 H new ATOM 0 HB ILE A 27 8.334 0.264 9.041 1.00 0.00 H new ATOM 0 HG12 ILE A 27 7.862 -2.363 7.671 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.773 -1.862 8.949 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.693 -0.336 7.084 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.675 -0.179 8.559 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.264 -1.792 7.932 1.00 0.00 H new ATOM 0 HD11 ILE A 27 5.948 -1.094 6.745 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.364 0.298 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.469 -0.211 6.475 1.00 0.00 H new ATOM 384 N GLY A 28 6.900 -1.642 11.611 1.00 0.00 N ATOM 385 CA GLY A 28 5.916 -1.281 12.617 1.00 0.00 C ATOM 386 C GLY A 28 6.585 -0.644 13.836 1.00 0.00 C ATOM 387 O GLY A 28 6.031 0.268 14.447 1.00 0.00 O ATOM 0 H GLY A 28 6.710 -2.517 11.123 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.193 -0.586 12.190 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.362 -2.168 12.924 1.00 0.00 H new ATOM 391 N GLY A 29 7.768 -1.151 14.154 1.00 0.00 N ATOM 392 CA GLY A 29 8.518 -0.643 15.290 1.00 0.00 C ATOM 393 C GLY A 29 9.124 0.727 14.978 1.00 0.00 C ATOM 394 O GLY A 29 8.929 1.682 15.729 1.00 0.00 O ATOM 0 H GLY A 29 8.225 -1.908 13.645 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.863 -0.566 16.158 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.311 -1.345 15.550 1.00 0.00 H new ATOM 398 N MET A 30 9.849 0.780 13.870 1.00 0.00 N ATOM 399 CA MET A 30 10.485 2.016 13.449 1.00 0.00 C ATOM 400 C MET A 30 9.456 3.138 13.297 1.00 0.00 C ATOM 401 O MET A 30 9.634 4.226 13.841 1.00 0.00 O ATOM 402 CB MET A 30 11.199 1.794 12.114 1.00 0.00 C ATOM 403 CG MET A 30 12.629 1.295 12.335 1.00 0.00 C ATOM 404 SD MET A 30 12.658 -0.490 12.335 1.00 0.00 S ATOM 405 CE MET A 30 14.278 -0.773 13.028 1.00 0.00 C ATOM 0 H MET A 30 10.010 -0.014 13.251 1.00 0.00 H new ATOM 0 HA MET A 30 11.206 2.310 14.212 1.00 0.00 H new ATOM 0 HB2 MET A 30 10.645 1.070 11.517 1.00 0.00 H new ATOM 0 HB3 MET A 30 11.218 2.725 11.548 1.00 0.00 H new ATOM 0 HG2 MET A 30 13.282 1.678 11.551 1.00 0.00 H new ATOM 0 HG3 MET A 30 13.013 1.673 13.282 1.00 0.00 H new ATOM 0 HE1 MET A 30 14.461 -1.845 13.099 1.00 0.00 H new ATOM 0 HE2 MET A 30 15.033 -0.318 12.387 1.00 0.00 H new ATOM 0 HE3 MET A 30 14.331 -0.329 14.022 1.00 0.00 H new ATOM 413 N ILE A 31 8.402 2.834 12.555 1.00 0.00 N ATOM 414 CA ILE A 31 7.344 3.803 12.325 1.00 0.00 C ATOM 415 C ILE A 31 6.823 4.312 13.670 1.00 0.00 C ATOM 416 O ILE A 31 6.792 5.518 13.911 1.00 0.00 O ATOM 417 CB ILE A 31 6.255 3.206 11.430 1.00 0.00 C ATOM 418 CG1 ILE A 31 5.148 4.226 11.158 1.00 0.00 C ATOM 419 CG2 ILE A 31 5.706 1.909 12.027 1.00 0.00 C ATOM 420 CD1 ILE A 31 4.035 3.614 10.307 1.00 0.00 C ATOM 0 H ILE A 31 8.258 1.930 12.105 1.00 0.00 H new ATOM 0 HA ILE A 31 7.730 4.667 11.784 1.00 0.00 H new ATOM 0 HB ILE A 31 6.703 2.954 10.469 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.735 4.580 12.103 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.566 5.094 10.647 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.934 1.505 11.372 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.514 1.184 12.126 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.279 2.113 13.009 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.261 4.361 10.129 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.446 3.283 9.353 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.603 2.762 10.831 1.00 0.00 H new ATOM 431 N SER A 32 6.425 3.369 14.510 1.00 0.00 N ATOM 432 CA SER A 32 5.908 3.707 15.826 1.00 0.00 C ATOM 433 C SER A 32 6.764 4.804 16.459 1.00 0.00 C ATOM 434 O SER A 32 6.247 5.675 17.156 1.00 0.00 O ATOM 435 CB SER A 32 5.865 2.476 16.734 1.00 0.00 C ATOM 436 OG SER A 32 4.771 1.618 16.419 1.00 0.00 O ATOM 0 H SER A 32 6.450 2.370 14.305 1.00 0.00 H new ATOM 0 HA SER A 32 4.888 4.074 15.709 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.799 1.922 16.639 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.788 2.795 17.774 1.00 0.00 H new ATOM 0 HG SER A 32 5.027 1.016 15.689 1.00 0.00 H new ATOM 441 N GLY A 33 8.060 4.728 16.192 1.00 0.00 N ATOM 442 CA GLY A 33 8.993 5.704 16.727 1.00 0.00 C ATOM 443 C GLY A 33 8.829 7.058 16.034 1.00 0.00 C ATOM 444 O GLY A 33 8.874 8.102 16.684 1.00 0.00 O ATOM 0 H GLY A 33 8.485 4.005 15.612 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.830 5.818 17.799 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.014 5.346 16.596 1.00 0.00 H new ATOM 448 N TRP A 34 8.639 6.996 14.724 1.00 0.00 N ATOM 449 CA TRP A 34 8.467 8.204 13.935 1.00 0.00 C ATOM 450 C TRP A 34 7.255 8.959 14.485 1.00 0.00 C ATOM 451 O TRP A 34 7.372 10.110 14.900 1.00 0.00 O ATOM 452 CB TRP A 34 8.342 7.875 12.447 1.00 0.00 C ATOM 453 CG TRP A 34 8.490 9.087 11.526 1.00 0.00 C ATOM 454 CD1 TRP A 34 9.432 10.041 11.561 1.00 0.00 C ATOM 455 CD2 TRP A 34 7.628 9.441 10.425 1.00 0.00 C ATOM 456 NE1 TRP A 34 9.240 10.978 10.567 1.00 0.00 N ATOM 457 CE2 TRP A 34 8.108 10.602 9.854 1.00 0.00 C ATOM 458 CE3 TRP A 34 6.479 8.801 9.927 1.00 0.00 C ATOM 459 CZ2 TRP A 34 7.503 11.224 8.755 1.00 0.00 C ATOM 460 CZ3 TRP A 34 5.885 9.436 8.829 1.00 0.00 C ATOM 461 CH2 TRP A 34 6.356 10.604 8.243 1.00 0.00 C ATOM 0 H TRP A 34 8.600 6.128 14.189 1.00 0.00 H new ATOM 0 HA TRP A 34 9.344 8.846 14.017 1.00 0.00 H new ATOM 0 HB2 TRP A 34 9.100 7.137 12.184 1.00 0.00 H new ATOM 0 HB3 TRP A 34 7.371 7.412 12.268 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.240 10.072 12.277 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.822 11.796 10.388 1.00 0.00 H new ATOM 0 HE3 TRP A 34 6.086 7.892 10.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 7.899 12.132 8.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 4.998 8.986 8.408 1.00 0.00 H new ATOM 0 HH2 TRP A 34 5.840 11.032 7.396 1.00 0.00 H new ATOM 471 N ALA A 35 6.118 8.279 14.468 1.00 0.00 N ATOM 472 CA ALA A 35 4.885 8.871 14.959 1.00 0.00 C ATOM 473 C ALA A 35 5.078 9.310 16.411 1.00 0.00 C ATOM 474 O ALA A 35 4.573 10.354 16.820 1.00 0.00 O ATOM 475 CB ALA A 35 3.739 7.869 14.800 1.00 0.00 C ATOM 0 H ALA A 35 6.025 7.324 14.122 1.00 0.00 H new ATOM 0 HA ALA A 35 4.627 9.757 14.379 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.814 8.313 15.168 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.624 7.612 13.747 1.00 0.00 H new ATOM 0 HB3 ALA A 35 3.962 6.968 15.371 1.00 0.00 H new ATOM 481 N SER A 36 5.810 8.490 17.151 1.00 0.00 N ATOM 482 CA SER A 36 6.077 8.781 18.550 1.00 0.00 C ATOM 483 C SER A 36 6.973 10.015 18.667 1.00 0.00 C ATOM 484 O SER A 36 6.843 10.795 19.609 1.00 0.00 O ATOM 485 CB SER A 36 6.727 7.585 19.247 1.00 0.00 C ATOM 486 OG SER A 36 5.761 6.718 19.835 1.00 0.00 O ATOM 0 H SER A 36 6.227 7.624 16.808 1.00 0.00 H new ATOM 0 HA SER A 36 5.127 8.983 19.044 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.324 7.026 18.526 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.410 7.942 20.018 1.00 0.00 H new ATOM 0 HG SER A 36 5.519 6.016 19.195 1.00 0.00 H new ATOM 491 N GLY A 37 7.864 10.155 17.695 1.00 0.00 N ATOM 492 CA GLY A 37 8.782 11.280 17.677 1.00 0.00 C ATOM 493 C GLY A 37 8.039 12.589 17.396 1.00 0.00 C ATOM 494 O GLY A 37 8.124 13.535 18.177 1.00 0.00 O ATOM 0 H GLY A 37 7.969 9.507 16.914 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.298 11.349 18.635 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.545 11.120 16.915 1.00 0.00 H new ATOM 498 N LEU A 38 7.328 12.600 16.278 1.00 0.00 N ATOM 499 CA LEU A 38 6.571 13.776 15.884 1.00 0.00 C ATOM 500 C LEU A 38 5.619 14.168 17.016 1.00 0.00 C ATOM 501 O LEU A 38 5.583 15.325 17.429 1.00 0.00 O ATOM 502 CB LEU A 38 5.869 13.538 14.546 1.00 0.00 C ATOM 503 CG LEU A 38 4.946 12.320 14.479 1.00 0.00 C ATOM 504 CD1 LEU A 38 3.559 12.652 15.032 1.00 0.00 C ATOM 505 CD2 LEU A 38 4.877 11.760 13.057 1.00 0.00 C ATOM 0 H LEU A 38 7.260 11.813 15.633 1.00 0.00 H new ATOM 0 HA LEU A 38 7.239 14.622 15.721 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.285 14.425 14.302 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.630 13.435 13.773 1.00 0.00 H new ATOM 0 HG LEU A 38 5.367 11.539 15.112 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.923 11.769 14.973 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.648 12.966 16.072 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.117 13.458 14.446 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.214 10.895 13.038 1.00 0.00 H new ATOM 0 HD22 LEU A 38 4.493 12.526 12.383 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.874 11.460 12.735 1.00 0.00 H new ATOM 516 N ALA A 39 4.873 13.179 17.486 1.00 0.00 N ATOM 517 CA ALA A 39 3.923 13.406 18.563 1.00 0.00 C ATOM 518 C ALA A 39 4.686 13.706 19.855 1.00 0.00 C ATOM 519 O ALA A 39 4.185 14.416 20.725 1.00 0.00 O ATOM 520 CB ALA A 39 3.003 12.191 18.697 1.00 0.00 C ATOM 0 H ALA A 39 4.907 12.220 17.142 1.00 0.00 H new ATOM 0 HA ALA A 39 3.293 14.268 18.344 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.291 12.361 19.504 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.463 12.039 17.763 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.599 11.306 18.920 1.00 0.00 H new ATOM 526 N GLY A 40 5.884 13.148 19.940 1.00 0.00 N ATOM 527 CA GLY A 40 6.722 13.346 21.111 1.00 0.00 C ATOM 528 C GLY A 40 7.367 14.733 21.095 1.00 0.00 C ATOM 529 O GLY A 40 8.582 14.855 20.947 1.00 0.00 O ATOM 0 H GLY A 40 6.295 12.558 19.217 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.124 13.230 22.015 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.498 12.581 21.141 1.00 0.00 H new ATOM 533 N MET A 41 6.525 15.745 21.249 1.00 0.00 N ATOM 534 CA MET A 41 6.998 17.118 21.255 1.00 0.00 C ATOM 535 C MET A 41 8.224 17.273 22.158 1.00 0.00 C ATOM 536 O MET A 41 9.138 18.034 21.844 1.00 0.00 O ATOM 537 CB MET A 41 5.882 18.041 21.748 1.00 0.00 C ATOM 538 CG MET A 41 5.942 19.399 21.044 1.00 0.00 C ATOM 539 SD MET A 41 4.329 19.834 20.417 1.00 0.00 S ATOM 540 CE MET A 41 4.716 21.383 19.618 1.00 0.00 C ATOM 0 H MET A 41 5.518 15.641 21.371 1.00 0.00 H new ATOM 0 HA MET A 41 7.283 17.388 20.238 1.00 0.00 H new ATOM 0 HB2 MET A 41 4.913 17.576 21.566 1.00 0.00 H new ATOM 0 HB3 MET A 41 5.971 18.182 22.825 1.00 0.00 H new ATOM 0 HG2 MET A 41 6.289 20.163 21.739 1.00 0.00 H new ATOM 0 HG3 MET A 41 6.661 19.362 20.226 1.00 0.00 H new ATOM 0 HE1 MET A 41 3.813 21.797 19.169 1.00 0.00 H new ATOM 0 HE2 MET A 41 5.109 22.084 20.354 1.00 0.00 H new ATOM 0 HE3 MET A 41 5.463 21.215 18.842 1.00 0.00 H new TER 548 MET A 41