USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 440 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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.0128 (180deg=-0.309) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 131:sc= -0.111 (180deg=-0.467) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.038) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.0181 K(o=-0.018,f=-0.76) USER MOD Single : A 37 GLN : amide:sc= -2.84! C(o=-2.8!,f=-6.7!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 158:sc= -0.0474 (180deg=-0.361) USER MOD Single : A 48 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.1) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 2 3.656 -1.102 -1.806 1.00 11.44 N ATOM 19 CA ALA A 2 5.021 -1.485 -2.144 1.00 50.50 C ATOM 20 C ALA A 2 6.004 -0.368 -1.807 1.00 73.24 C ATOM 21 O ALA A 2 6.679 0.164 -2.687 1.00 52.14 O ATOM 22 CB ALA A 2 5.117 -1.848 -3.618 1.00 60.13 C ATOM 0 HA ALA A 2 5.286 -2.358 -1.548 1.00 50.50 H new ATOM 0 HB1 ALA A 2 6.142 -2.132 -3.857 1.00 60.13 H new ATOM 0 HB2 ALA A 2 4.450 -2.683 -3.831 1.00 60.13 H new ATOM 0 HB3 ALA A 2 4.828 -0.989 -4.224 1.00 60.13 H new ATOM 28 N GLY A 3 6.078 -0.018 -0.527 1.00 3.51 N ATOM 29 CA GLY A 3 6.981 1.035 -0.097 1.00 72.52 C ATOM 30 C GLY A 3 8.433 0.704 -0.380 1.00 51.35 C ATOM 31 O GLY A 3 9.284 1.593 -0.413 1.00 3.03 O ATOM 0 H GLY A 3 5.530 -0.444 0.220 1.00 3.51 H new ATOM 0 HA2 GLY A 3 6.718 1.964 -0.603 1.00 72.52 H new ATOM 0 HA3 GLY A 3 6.852 1.206 0.972 1.00 72.52 H new ATOM 35 N PHE A 4 8.718 -0.578 -0.585 1.00 15.51 N ATOM 36 CA PHE A 4 10.078 -1.024 -0.864 1.00 55.41 C ATOM 37 C PHE A 4 10.680 -0.239 -2.026 1.00 14.41 C ATOM 38 O PHE A 4 11.672 0.473 -1.862 1.00 35.04 O ATOM 39 CB PHE A 4 10.091 -2.520 -1.184 1.00 13.13 C ATOM 40 CG PHE A 4 11.401 -3.004 -1.735 1.00 44.52 C ATOM 41 CD1 PHE A 4 12.407 -3.438 -0.887 1.00 31.21 C ATOM 42 CD2 PHE A 4 11.628 -3.023 -3.102 1.00 0.00 C ATOM 43 CE1 PHE A 4 13.614 -3.884 -1.391 1.00 62.31 C ATOM 44 CE2 PHE A 4 12.833 -3.468 -3.612 1.00 31.30 C ATOM 45 CZ PHE A 4 13.828 -3.898 -2.756 1.00 34.35 C ATOM 0 H PHE A 4 8.025 -1.326 -0.563 1.00 15.51 H new ATOM 0 HA PHE A 4 10.682 -0.844 0.025 1.00 55.41 H new ATOM 0 HB2 PHE A 4 9.858 -3.079 -0.278 1.00 13.13 H new ATOM 0 HB3 PHE A 4 9.301 -2.736 -1.903 1.00 13.13 H new ATOM 0 HD1 PHE A 4 12.246 -3.428 0.181 1.00 31.21 H new ATOM 0 HD2 PHE A 4 10.855 -2.686 -3.776 1.00 0.00 H new ATOM 0 HE1 PHE A 4 14.389 -4.221 -0.719 1.00 62.31 H new ATOM 0 HE2 PHE A 4 12.997 -3.479 -4.679 1.00 31.30 H new ATOM 0 HZ PHE A 4 14.771 -4.244 -3.153 1.00 34.35 H new ATOM 55 N LEU A 5 10.073 -0.374 -3.200 1.00 45.32 N ATOM 56 CA LEU A 5 10.549 0.322 -4.391 1.00 71.01 C ATOM 57 C LEU A 5 10.612 1.827 -4.154 1.00 1.44 C ATOM 58 O LEU A 5 11.363 2.541 -4.819 1.00 3.04 O ATOM 59 CB LEU A 5 9.636 0.020 -5.581 1.00 21.22 C ATOM 60 CG LEU A 5 9.848 -1.332 -6.263 1.00 30.31 C ATOM 61 CD1 LEU A 5 8.519 -2.046 -6.458 1.00 2.21 C ATOM 62 CD2 LEU A 5 10.559 -1.152 -7.596 1.00 41.50 C ATOM 0 H LEU A 5 9.251 -0.958 -3.353 1.00 45.32 H new ATOM 0 HA LEU A 5 11.555 -0.035 -4.612 1.00 71.01 H new ATOM 0 HB2 LEU A 5 8.601 0.076 -5.243 1.00 21.22 H new ATOM 0 HB3 LEU A 5 9.771 0.805 -6.325 1.00 21.22 H new ATOM 0 HG LEU A 5 10.477 -1.947 -5.619 1.00 30.31 H new ATOM 0 HD11 LEU A 5 8.690 -3.006 -6.945 1.00 2.21 H new ATOM 0 HD12 LEU A 5 8.048 -2.209 -5.489 1.00 2.21 H new ATOM 0 HD13 LEU A 5 7.866 -1.435 -7.081 1.00 2.21 H new ATOM 0 HD21 LEU A 5 10.701 -2.125 -8.067 1.00 41.50 H new ATOM 0 HD22 LEU A 5 9.957 -0.518 -8.247 1.00 41.50 H new ATOM 0 HD23 LEU A 5 11.529 -0.684 -7.431 1.00 41.50 H new ATOM 74 N LYS A 6 9.820 2.304 -3.199 1.00 52.35 N ATOM 75 CA LYS A 6 9.787 3.724 -2.870 1.00 41.32 C ATOM 76 C LYS A 6 10.992 4.113 -2.019 1.00 53.41 C ATOM 77 O LYS A 6 11.553 5.197 -2.179 1.00 11.55 O ATOM 78 CB LYS A 6 8.493 4.067 -2.129 1.00 2.34 C ATOM 79 CG LYS A 6 7.252 3.459 -2.758 1.00 31.01 C ATOM 80 CD LYS A 6 6.981 4.043 -4.134 1.00 62.04 C ATOM 81 CE LYS A 6 5.594 3.671 -4.635 1.00 12.14 C ATOM 82 NZ LYS A 6 5.400 4.046 -6.063 1.00 22.22 N ATOM 0 H LYS A 6 9.192 1.727 -2.639 1.00 52.35 H new ATOM 0 HA LYS A 6 9.825 4.289 -3.802 1.00 41.32 H new ATOM 0 HB2 LYS A 6 8.573 3.723 -1.098 1.00 2.34 H new ATOM 0 HB3 LYS A 6 8.380 5.151 -2.096 1.00 2.34 H new ATOM 0 HG2 LYS A 6 7.376 2.379 -2.838 1.00 31.01 H new ATOM 0 HG3 LYS A 6 6.392 3.634 -2.112 1.00 31.01 H new ATOM 0 HD2 LYS A 6 7.076 5.128 -4.095 1.00 62.04 H new ATOM 0 HD3 LYS A 6 7.732 3.683 -4.837 1.00 62.04 H new ATOM 0 HE2 LYS A 6 5.441 2.598 -4.517 1.00 12.14 H new ATOM 0 HE3 LYS A 6 4.842 4.169 -4.023 1.00 12.14 H new ATOM 0 HZ1 LYS A 6 4.443 3.776 -6.366 1.00 22.22 H new ATOM 0 HZ2 LYS A 6 5.520 5.073 -6.172 1.00 22.22 H new ATOM 0 HZ3 LYS A 6 6.101 3.551 -6.650 1.00 22.22 H new ATOM 96 N VAL A 7 11.385 3.221 -1.116 1.00 2.34 N ATOM 97 CA VAL A 7 12.525 3.470 -0.241 1.00 40.52 C ATOM 98 C VAL A 7 13.832 3.061 -0.911 1.00 74.34 C ATOM 99 O VAL A 7 14.915 3.443 -0.470 1.00 2.24 O ATOM 100 CB VAL A 7 12.385 2.713 1.093 1.00 43.14 C ATOM 101 CG1 VAL A 7 11.186 3.226 1.875 1.00 2.22 C ATOM 102 CG2 VAL A 7 12.270 1.216 0.845 1.00 3.55 C ATOM 0 H VAL A 7 10.931 2.319 -0.971 1.00 2.34 H new ATOM 0 HA VAL A 7 12.543 4.541 -0.041 1.00 40.52 H new ATOM 0 HB VAL A 7 13.280 2.892 1.689 1.00 43.14 H new ATOM 0 HG11 VAL A 7 11.103 2.679 2.814 1.00 2.22 H new ATOM 0 HG12 VAL A 7 11.315 4.288 2.083 1.00 2.22 H new ATOM 0 HG13 VAL A 7 10.279 3.079 1.289 1.00 2.22 H new ATOM 0 HG21 VAL A 7 12.172 0.696 1.798 1.00 3.55 H new ATOM 0 HG22 VAL A 7 11.393 1.015 0.230 1.00 3.55 H new ATOM 0 HG23 VAL A 7 13.163 0.863 0.329 1.00 3.55 H new ATOM 112 N VAL A 8 13.722 2.280 -1.982 1.00 20.24 N ATOM 113 CA VAL A 8 14.895 1.819 -2.715 1.00 32.32 C ATOM 114 C VAL A 8 15.348 2.857 -3.735 1.00 63.21 C ATOM 115 O VAL A 8 16.531 2.943 -4.062 1.00 44.34 O ATOM 116 CB VAL A 8 14.616 0.489 -3.441 1.00 10.22 C ATOM 117 CG1 VAL A 8 15.805 0.092 -4.302 1.00 73.54 C ATOM 118 CG2 VAL A 8 14.284 -0.605 -2.438 1.00 31.41 C ATOM 0 H VAL A 8 12.833 1.954 -2.361 1.00 20.24 H new ATOM 0 HA VAL A 8 15.687 1.665 -1.982 1.00 32.32 H new ATOM 0 HB VAL A 8 13.754 0.625 -4.094 1.00 10.22 H new ATOM 0 HG11 VAL A 8 15.590 -0.850 -4.807 1.00 73.54 H new ATOM 0 HG12 VAL A 8 15.992 0.868 -5.045 1.00 73.54 H new ATOM 0 HG13 VAL A 8 16.687 -0.027 -3.672 1.00 73.54 H new ATOM 0 HG21 VAL A 8 14.090 -1.538 -2.968 1.00 31.41 H new ATOM 0 HG22 VAL A 8 15.125 -0.742 -1.758 1.00 31.41 H new ATOM 0 HG23 VAL A 8 13.399 -0.320 -1.868 1.00 31.41 H new ATOM 128 N GLN A 9 14.399 3.643 -4.233 1.00 62.44 N ATOM 129 CA GLN A 9 14.702 4.675 -5.217 1.00 52.42 C ATOM 130 C GLN A 9 15.470 5.828 -4.578 1.00 70.42 C ATOM 131 O GLN A 9 16.171 6.575 -5.262 1.00 22.23 O ATOM 132 CB GLN A 9 13.412 5.197 -5.853 1.00 41.21 C ATOM 133 CG GLN A 9 12.458 5.836 -4.857 1.00 72.10 C ATOM 134 CD GLN A 9 11.602 6.921 -5.481 1.00 64.44 C ATOM 135 OE1 GLN A 9 10.407 6.731 -5.709 1.00 22.12 O ATOM 136 NE2 GLN A 9 12.211 8.067 -5.762 1.00 63.24 N ATOM 0 H GLN A 9 13.415 3.585 -3.971 1.00 62.44 H new ATOM 0 HA GLN A 9 15.327 4.231 -5.991 1.00 52.42 H new ATOM 0 HB2 GLN A 9 13.665 5.928 -6.621 1.00 41.21 H new ATOM 0 HB3 GLN A 9 12.904 4.372 -6.353 1.00 41.21 H new ATOM 0 HG2 GLN A 9 11.812 5.067 -4.434 1.00 72.10 H new ATOM 0 HG3 GLN A 9 13.031 6.260 -4.032 1.00 72.10 H new ATOM 0 HE21 GLN A 9 13.203 8.181 -5.556 1.00 63.24 H new ATOM 0 HE22 GLN A 9 11.686 8.833 -6.184 1.00 63.24 H new ATOM 145 N LEU A 10 15.333 5.966 -3.264 1.00 42.42 N ATOM 146 CA LEU A 10 16.014 7.028 -2.532 1.00 4.50 C ATOM 147 C LEU A 10 17.518 6.777 -2.482 1.00 1.25 C ATOM 148 O LEU A 10 18.312 7.713 -2.373 1.00 15.13 O ATOM 149 CB LEU A 10 15.456 7.135 -1.112 1.00 53.40 C ATOM 150 CG LEU A 10 14.325 8.145 -0.910 1.00 30.42 C ATOM 151 CD1 LEU A 10 14.835 9.564 -1.106 1.00 31.10 C ATOM 152 CD2 LEU A 10 13.174 7.853 -1.861 1.00 53.33 C ATOM 0 H LEU A 10 14.757 5.356 -2.684 1.00 42.42 H new ATOM 0 HA LEU A 10 15.838 7.967 -3.056 1.00 4.50 H new ATOM 0 HB2 LEU A 10 15.096 6.152 -0.809 1.00 53.40 H new ATOM 0 HB3 LEU A 10 16.274 7.396 -0.440 1.00 53.40 H new ATOM 0 HG LEU A 10 13.958 8.052 0.112 1.00 30.42 H new ATOM 0 HD11 LEU A 10 14.016 10.268 -0.958 1.00 31.10 H new ATOM 0 HD12 LEU A 10 15.625 9.770 -0.384 1.00 31.10 H new ATOM 0 HD13 LEU A 10 15.229 9.673 -2.116 1.00 31.10 H new ATOM 0 HD21 LEU A 10 12.378 8.581 -1.704 1.00 53.33 H new ATOM 0 HD22 LEU A 10 13.527 7.918 -2.890 1.00 53.33 H new ATOM 0 HD23 LEU A 10 12.791 6.850 -1.672 1.00 53.33 H new ATOM 164 N LEU A 11 17.904 5.509 -2.563 1.00 74.42 N ATOM 165 CA LEU A 11 19.313 5.133 -2.529 1.00 51.53 C ATOM 166 C LEU A 11 20.015 5.538 -3.821 1.00 44.23 C ATOM 167 O LEU A 11 21.240 5.653 -3.864 1.00 11.42 O ATOM 168 CB LEU A 11 19.455 3.626 -2.309 1.00 12.43 C ATOM 169 CG LEU A 11 19.338 3.146 -0.862 1.00 23.12 C ATOM 170 CD1 LEU A 11 20.399 3.805 0.006 1.00 21.44 C ATOM 171 CD2 LEU A 11 17.947 3.431 -0.315 1.00 71.05 C ATOM 0 H LEU A 11 17.260 4.723 -2.653 1.00 74.42 H new ATOM 0 HA LEU A 11 19.784 5.660 -1.700 1.00 51.53 H new ATOM 0 HB2 LEU A 11 18.694 3.119 -2.902 1.00 12.43 H new ATOM 0 HB3 LEU A 11 20.424 3.312 -2.698 1.00 12.43 H new ATOM 0 HG LEU A 11 19.500 2.068 -0.843 1.00 23.12 H new ATOM 0 HD11 LEU A 11 20.300 3.452 1.032 1.00 21.44 H new ATOM 0 HD12 LEU A 11 21.389 3.549 -0.372 1.00 21.44 H new ATOM 0 HD13 LEU A 11 20.269 4.887 -0.019 1.00 21.44 H new ATOM 0 HD21 LEU A 11 17.883 3.082 0.716 1.00 71.05 H new ATOM 0 HD22 LEU A 11 17.756 4.504 -0.348 1.00 71.05 H new ATOM 0 HD23 LEU A 11 17.204 2.911 -0.921 1.00 71.05 H new ATOM 183 N ALA A 12 19.231 5.755 -4.872 1.00 63.33 N ATOM 184 CA ALA A 12 19.778 6.151 -6.164 1.00 73.12 C ATOM 185 C ALA A 12 20.707 7.352 -6.022 1.00 75.04 C ATOM 186 O ALA A 12 21.903 7.261 -6.298 1.00 21.22 O ATOM 187 CB ALA A 12 18.653 6.464 -7.140 1.00 35.44 C ATOM 0 H ALA A 12 18.215 5.663 -4.854 1.00 63.33 H new ATOM 0 HA ALA A 12 20.362 5.317 -6.555 1.00 73.12 H new ATOM 0 HB1 ALA A 12 19.076 6.758 -8.101 1.00 35.44 H new ATOM 0 HB2 ALA A 12 18.030 5.579 -7.273 1.00 35.44 H new ATOM 0 HB3 ALA A 12 18.046 7.279 -6.746 1.00 35.44 H new ATOM 193 N LYS A 13 20.148 8.478 -5.592 1.00 2.22 N ATOM 194 CA LYS A 13 20.926 9.698 -5.413 1.00 11.54 C ATOM 195 C LYS A 13 22.148 9.441 -4.536 1.00 54.32 C ATOM 196 O LYS A 13 23.203 10.044 -4.733 1.00 51.23 O ATOM 197 CB LYS A 13 20.058 10.793 -4.788 1.00 3.52 C ATOM 198 CG LYS A 13 19.586 10.467 -3.382 1.00 0.14 C ATOM 199 CD LYS A 13 20.465 11.126 -2.331 1.00 75.14 C ATOM 200 CE LYS A 13 19.927 12.491 -1.932 1.00 12.43 C ATOM 201 NZ LYS A 13 20.433 13.570 -2.825 1.00 74.14 N ATOM 0 H LYS A 13 19.159 8.571 -5.361 1.00 2.22 H new ATOM 0 HA LYS A 13 21.268 10.028 -6.394 1.00 11.54 H new ATOM 0 HB2 LYS A 13 20.624 11.725 -4.765 1.00 3.52 H new ATOM 0 HB3 LYS A 13 19.189 10.963 -5.424 1.00 3.52 H new ATOM 0 HG2 LYS A 13 18.556 10.800 -3.257 1.00 0.14 H new ATOM 0 HG3 LYS A 13 19.592 9.387 -3.237 1.00 0.14 H new ATOM 0 HD2 LYS A 13 20.524 10.486 -1.451 1.00 75.14 H new ATOM 0 HD3 LYS A 13 21.479 11.232 -2.717 1.00 75.14 H new ATOM 0 HE2 LYS A 13 18.838 12.475 -1.963 1.00 12.43 H new ATOM 0 HE3 LYS A 13 20.213 12.707 -0.903 1.00 12.43 H new ATOM 0 HZ1 LYS A 13 20.245 14.496 -2.391 1.00 74.14 H new ATOM 0 HZ2 LYS A 13 21.457 13.454 -2.963 1.00 74.14 H new ATOM 0 HZ3 LYS A 13 19.951 13.514 -3.745 1.00 74.14 H new ATOM 215 N TYR A 14 21.998 8.542 -3.570 1.00 11.31 N ATOM 216 CA TYR A 14 23.089 8.206 -2.663 1.00 0.31 C ATOM 217 C TYR A 14 24.210 7.484 -3.404 1.00 5.42 C ATOM 218 O TYR A 14 25.384 7.825 -3.261 1.00 60.11 O ATOM 219 CB TYR A 14 22.576 7.334 -1.516 1.00 24.11 C ATOM 220 CG TYR A 14 22.006 8.126 -0.361 1.00 74.22 C ATOM 221 CD1 TYR A 14 22.778 9.062 0.314 1.00 4.22 C ATOM 222 CD2 TYR A 14 20.693 7.938 0.054 1.00 52.13 C ATOM 223 CE1 TYR A 14 22.261 9.787 1.370 1.00 2.31 C ATOM 224 CE2 TYR A 14 20.167 8.660 1.108 1.00 73.23 C ATOM 225 CZ TYR A 14 20.955 9.583 1.763 1.00 71.30 C ATOM 226 OH TYR A 14 20.435 10.304 2.813 1.00 5.14 O ATOM 0 H TYR A 14 21.132 8.033 -3.395 1.00 11.31 H new ATOM 0 HA TYR A 14 23.487 9.135 -2.254 1.00 0.31 H new ATOM 0 HB2 TYR A 14 21.808 6.661 -1.898 1.00 24.11 H new ATOM 0 HB3 TYR A 14 23.393 6.712 -1.151 1.00 24.11 H new ATOM 0 HD1 TYR A 14 23.801 9.226 0.008 1.00 4.22 H new ATOM 0 HD2 TYR A 14 20.073 7.215 -0.456 1.00 52.13 H new ATOM 0 HE1 TYR A 14 22.876 10.510 1.885 1.00 2.31 H new ATOM 0 HE2 TYR A 14 19.144 8.502 1.417 1.00 73.23 H new ATOM 0 HH TYR A 14 19.503 10.041 2.961 1.00 5.14 H new ATOM 236 N GLY A 15 23.839 6.484 -4.197 1.00 51.23 N ATOM 237 CA GLY A 15 24.824 5.729 -4.950 1.00 14.31 C ATOM 238 C GLY A 15 24.302 4.378 -5.395 1.00 32.52 C ATOM 239 O GLY A 15 23.513 3.747 -4.691 1.00 23.41 O ATOM 0 H GLY A 15 22.874 6.183 -4.332 1.00 51.23 H new ATOM 0 HA2 GLY A 15 25.127 6.304 -5.825 1.00 14.31 H new ATOM 0 HA3 GLY A 15 25.715 5.587 -4.338 1.00 14.31 H new ATOM 243 N SER A 16 24.741 3.932 -6.568 1.00 0.04 N ATOM 244 CA SER A 16 24.309 2.649 -7.108 1.00 72.43 C ATOM 245 C SER A 16 24.715 1.505 -6.184 1.00 1.02 C ATOM 246 O SER A 16 24.092 0.443 -6.179 1.00 13.33 O ATOM 247 CB SER A 16 24.905 2.431 -8.500 1.00 62.22 C ATOM 248 OG SER A 16 26.315 2.304 -8.437 1.00 2.03 O ATOM 0 H SER A 16 25.396 4.441 -7.162 1.00 0.04 H new ATOM 0 HA SER A 16 23.222 2.663 -7.184 1.00 72.43 H new ATOM 0 HB2 SER A 16 24.476 1.534 -8.946 1.00 62.22 H new ATOM 0 HB3 SER A 16 24.641 3.267 -9.147 1.00 62.22 H new ATOM 0 HG SER A 16 26.671 2.164 -9.339 1.00 2.03 H new ATOM 254 N LYS A 17 25.766 1.730 -5.402 1.00 34.42 N ATOM 255 CA LYS A 17 26.257 0.721 -4.471 1.00 71.51 C ATOM 256 C LYS A 17 25.291 0.540 -3.304 1.00 42.42 C ATOM 257 O LYS A 17 25.239 -0.523 -2.688 1.00 22.50 O ATOM 258 CB LYS A 17 27.640 1.112 -3.946 1.00 63.54 C ATOM 259 CG LYS A 17 28.356 -0.014 -3.221 1.00 21.55 C ATOM 260 CD LYS A 17 29.866 0.126 -3.324 1.00 75.25 C ATOM 261 CE LYS A 17 30.383 1.250 -2.441 1.00 11.44 C ATOM 262 NZ LYS A 17 30.097 1.000 -1.001 1.00 4.23 N ATOM 0 H LYS A 17 26.294 2.603 -5.395 1.00 34.42 H new ATOM 0 HA LYS A 17 26.332 -0.225 -5.007 1.00 71.51 H new ATOM 0 HB2 LYS A 17 28.256 1.444 -4.782 1.00 63.54 H new ATOM 0 HB3 LYS A 17 27.536 1.960 -3.269 1.00 63.54 H new ATOM 0 HG2 LYS A 17 28.061 -0.018 -2.172 1.00 21.55 H new ATOM 0 HG3 LYS A 17 28.049 -0.972 -3.642 1.00 21.55 H new ATOM 0 HD2 LYS A 17 30.340 -0.812 -3.035 1.00 75.25 H new ATOM 0 HD3 LYS A 17 30.145 0.318 -4.360 1.00 75.25 H new ATOM 0 HE2 LYS A 17 31.458 1.359 -2.584 1.00 11.44 H new ATOM 0 HE3 LYS A 17 29.924 2.191 -2.745 1.00 11.44 H new ATOM 0 HZ1 LYS A 17 30.963 1.146 -0.445 1.00 4.23 H new ATOM 0 HZ2 LYS A 17 29.360 1.657 -0.674 1.00 4.23 H new ATOM 0 HZ3 LYS A 17 29.767 0.021 -0.877 1.00 4.23 H new ATOM 276 N ALA A 18 24.527 1.587 -3.007 1.00 63.44 N ATOM 277 CA ALA A 18 23.561 1.542 -1.917 1.00 10.10 C ATOM 278 C ALA A 18 22.268 0.862 -2.356 1.00 45.53 C ATOM 279 O ALA A 18 21.810 -0.090 -1.725 1.00 1.44 O ATOM 280 CB ALA A 18 23.274 2.947 -1.408 1.00 43.01 C ATOM 0 H ALA A 18 24.559 2.476 -3.506 1.00 63.44 H new ATOM 0 HA ALA A 18 23.992 0.954 -1.107 1.00 10.10 H new ATOM 0 HB1 ALA A 18 22.551 2.898 -0.594 1.00 43.01 H new ATOM 0 HB2 ALA A 18 24.198 3.399 -1.046 1.00 43.01 H new ATOM 0 HB3 ALA A 18 22.868 3.552 -2.219 1.00 43.01 H new ATOM 286 N VAL A 19 21.684 1.358 -3.443 1.00 3.14 N ATOM 287 CA VAL A 19 20.444 0.798 -3.967 1.00 2.24 C ATOM 288 C VAL A 19 20.561 -0.709 -4.161 1.00 33.44 C ATOM 289 O VAL A 19 19.584 -1.442 -4.006 1.00 52.45 O ATOM 290 CB VAL A 19 20.057 1.449 -5.308 1.00 3.00 C ATOM 291 CG1 VAL A 19 21.114 1.164 -6.364 1.00 43.52 C ATOM 292 CG2 VAL A 19 18.691 0.959 -5.763 1.00 62.52 C ATOM 0 H VAL A 19 22.050 2.146 -3.977 1.00 3.14 H new ATOM 0 HA VAL A 19 19.666 1.007 -3.232 1.00 2.24 H new ATOM 0 HB VAL A 19 20.001 2.528 -5.166 1.00 3.00 H new ATOM 0 HG11 VAL A 19 20.824 1.632 -7.305 1.00 43.52 H new ATOM 0 HG12 VAL A 19 22.072 1.569 -6.038 1.00 43.52 H new ATOM 0 HG13 VAL A 19 21.205 0.087 -6.507 1.00 43.52 H new ATOM 0 HG21 VAL A 19 18.433 1.429 -6.712 1.00 62.52 H new ATOM 0 HG22 VAL A 19 18.716 -0.123 -5.889 1.00 62.52 H new ATOM 0 HG23 VAL A 19 17.943 1.220 -5.014 1.00 62.52 H new ATOM 302 N GLN A 20 21.762 -1.166 -4.499 1.00 42.22 N ATOM 303 CA GLN A 20 22.006 -2.587 -4.714 1.00 61.24 C ATOM 304 C GLN A 20 21.780 -3.379 -3.431 1.00 2.24 C ATOM 305 O GLN A 20 21.203 -4.466 -3.454 1.00 24.11 O ATOM 306 CB GLN A 20 23.432 -2.811 -5.221 1.00 41.51 C ATOM 307 CG GLN A 20 23.643 -4.172 -5.864 1.00 1.13 C ATOM 308 CD GLN A 20 25.101 -4.453 -6.170 1.00 21.25 C ATOM 309 OE1 GLN A 20 25.979 -3.646 -5.862 1.00 73.10 O ATOM 310 NE2 GLN A 20 25.367 -5.603 -6.778 1.00 44.11 N ATOM 0 H GLN A 20 22.581 -0.573 -4.630 1.00 42.22 H new ATOM 0 HA GLN A 20 21.301 -2.940 -5.466 1.00 61.24 H new ATOM 0 HB2 GLN A 20 23.677 -2.034 -5.945 1.00 41.51 H new ATOM 0 HB3 GLN A 20 24.126 -2.701 -4.388 1.00 41.51 H new ATOM 0 HG2 GLN A 20 23.259 -4.947 -5.200 1.00 1.13 H new ATOM 0 HG3 GLN A 20 23.065 -4.227 -6.786 1.00 1.13 H new ATOM 0 HE21 GLN A 20 24.608 -6.242 -7.015 1.00 44.11 H new ATOM 0 HE22 GLN A 20 26.330 -5.847 -7.008 1.00 44.11 H new ATOM 319 N TRP A 21 22.238 -2.827 -2.313 1.00 44.20 N ATOM 320 CA TRP A 21 22.086 -3.482 -1.019 1.00 24.31 C ATOM 321 C TRP A 21 20.627 -3.840 -0.758 1.00 4.21 C ATOM 322 O TRP A 21 20.297 -5.001 -0.520 1.00 15.01 O ATOM 323 CB TRP A 21 22.611 -2.579 0.098 1.00 13.42 C ATOM 324 CG TRP A 21 22.625 -3.243 1.442 1.00 44.22 C ATOM 325 CD1 TRP A 21 23.399 -4.301 1.824 1.00 21.14 C ATOM 326 CD2 TRP A 21 21.829 -2.894 2.579 1.00 54.10 C ATOM 327 NE1 TRP A 21 23.131 -4.631 3.131 1.00 22.20 N ATOM 328 CE2 TRP A 21 22.172 -3.782 3.617 1.00 61.43 C ATOM 329 CE3 TRP A 21 20.860 -1.916 2.822 1.00 21.44 C ATOM 330 CZ2 TRP A 21 21.580 -3.721 4.875 1.00 34.21 C ATOM 331 CZ3 TRP A 21 20.273 -1.857 4.072 1.00 72.22 C ATOM 332 CH2 TRP A 21 20.634 -2.754 5.086 1.00 63.44 C ATOM 0 H TRP A 21 22.718 -1.928 -2.277 1.00 44.20 H new ATOM 0 HA TRP A 21 22.669 -4.403 -1.035 1.00 24.31 H new ATOM 0 HB2 TRP A 21 23.622 -2.256 -0.150 1.00 13.42 H new ATOM 0 HB3 TRP A 21 21.994 -1.682 0.150 1.00 13.42 H new ATOM 0 HD1 TRP A 21 24.116 -4.804 1.192 1.00 21.14 H new ATOM 0 HE1 TRP A 21 23.574 -5.386 3.654 1.00 22.20 H new ATOM 0 HE3 TRP A 21 20.575 -1.219 2.047 1.00 21.44 H new ATOM 0 HZ2 TRP A 21 21.857 -4.412 5.657 1.00 34.21 H new ATOM 0 HZ3 TRP A 21 19.523 -1.106 4.271 1.00 72.22 H new ATOM 0 HH2 TRP A 21 20.157 -2.681 6.052 1.00 63.44 H new ATOM 343 N ALA A 22 19.759 -2.835 -0.804 1.00 51.03 N ATOM 344 CA ALA A 22 18.335 -3.045 -0.575 1.00 12.10 C ATOM 345 C ALA A 22 17.794 -4.159 -1.465 1.00 11.12 C ATOM 346 O ALA A 22 17.138 -5.084 -0.987 1.00 34.22 O ATOM 347 CB ALA A 22 17.566 -1.754 -0.815 1.00 73.33 C ATOM 0 H ALA A 22 20.017 -1.867 -0.998 1.00 51.03 H new ATOM 0 HA ALA A 22 18.200 -3.348 0.463 1.00 12.10 H new ATOM 0 HB1 ALA A 22 16.504 -1.925 -0.640 1.00 73.33 H new ATOM 0 HB2 ALA A 22 17.926 -0.984 -0.133 1.00 73.33 H new ATOM 0 HB3 ALA A 22 17.716 -1.427 -1.844 1.00 73.33 H new ATOM 353 N TRP A 23 18.073 -4.063 -2.760 1.00 34.13 N ATOM 354 CA TRP A 23 17.613 -5.063 -3.716 1.00 74.34 C ATOM 355 C TRP A 23 18.113 -6.452 -3.335 1.00 33.14 C ATOM 356 O TRP A 23 17.435 -7.452 -3.570 1.00 63.13 O ATOM 357 CB TRP A 23 18.087 -4.707 -5.126 1.00 51.41 C ATOM 358 CG TRP A 23 17.122 -3.838 -5.875 1.00 63.03 C ATOM 359 CD1 TRP A 23 17.166 -2.478 -5.994 1.00 35.20 C ATOM 360 CD2 TRP A 23 15.970 -4.270 -6.608 1.00 25.33 C ATOM 361 NE1 TRP A 23 16.110 -2.039 -6.756 1.00 72.00 N ATOM 362 CE2 TRP A 23 15.362 -3.119 -7.145 1.00 45.13 C ATOM 363 CE3 TRP A 23 15.395 -5.518 -6.863 1.00 52.44 C ATOM 364 CZ2 TRP A 23 14.208 -3.181 -7.921 1.00 51.40 C ATOM 365 CZ3 TRP A 23 14.249 -5.577 -7.633 1.00 73.02 C ATOM 366 CH2 TRP A 23 13.666 -4.415 -8.155 1.00 55.13 C ATOM 0 H TRP A 23 18.615 -3.303 -3.172 1.00 34.13 H new ATOM 0 HA TRP A 23 16.523 -5.072 -3.697 1.00 74.34 H new ATOM 0 HB2 TRP A 23 19.048 -4.198 -5.061 1.00 51.41 H new ATOM 0 HB3 TRP A 23 18.251 -5.626 -5.689 1.00 51.41 H new ATOM 0 HD1 TRP A 23 17.920 -1.842 -5.554 1.00 35.20 H new ATOM 0 HE1 TRP A 23 15.915 -1.066 -6.994 1.00 72.00 H new ATOM 0 HE3 TRP A 23 15.838 -6.419 -6.466 1.00 52.44 H new ATOM 0 HZ2 TRP A 23 13.757 -2.286 -8.324 1.00 51.40 H new ATOM 0 HZ3 TRP A 23 13.795 -6.536 -7.836 1.00 73.02 H new ATOM 0 HH2 TRP A 23 12.771 -4.495 -8.754 1.00 55.13 H new ATOM 377 N ALA A 24 19.302 -6.507 -2.744 1.00 11.42 N ATOM 378 CA ALA A 24 19.891 -7.773 -2.328 1.00 31.24 C ATOM 379 C ALA A 24 19.098 -8.398 -1.185 1.00 30.13 C ATOM 380 O ALA A 24 18.377 -9.375 -1.379 1.00 75.41 O ATOM 381 CB ALA A 24 21.342 -7.571 -1.917 1.00 51.01 C ATOM 0 H ALA A 24 19.876 -5.689 -2.543 1.00 11.42 H new ATOM 0 HA ALA A 24 19.857 -8.457 -3.176 1.00 31.24 H new ATOM 0 HB1 ALA A 24 21.769 -8.525 -1.609 1.00 51.01 H new ATOM 0 HB2 ALA A 24 21.908 -7.176 -2.761 1.00 51.01 H new ATOM 0 HB3 ALA A 24 21.390 -6.867 -1.087 1.00 51.01 H new ATOM 387 N ASN A 25 19.238 -7.828 0.008 1.00 53.45 N ATOM 388 CA ASN A 25 18.535 -8.330 1.182 1.00 32.24 C ATOM 389 C ASN A 25 17.046 -8.008 1.105 1.00 53.42 C ATOM 390 O ASN A 25 16.648 -6.843 1.145 1.00 62.03 O ATOM 391 CB ASN A 25 19.133 -7.729 2.456 1.00 33.01 C ATOM 392 CG ASN A 25 20.603 -8.062 2.618 1.00 62.52 C ATOM 393 OD1 ASN A 25 20.958 -9.149 3.076 1.00 41.34 O ATOM 394 ND2 ASN A 25 21.467 -7.126 2.242 1.00 72.43 N ATOM 0 H ASN A 25 19.832 -7.018 0.186 1.00 53.45 H new ATOM 0 HA ASN A 25 18.653 -9.413 1.209 1.00 32.24 H new ATOM 0 HB2 ASN A 25 19.009 -6.646 2.437 1.00 33.01 H new ATOM 0 HB3 ASN A 25 18.582 -8.098 3.321 1.00 33.01 H new ATOM 0 HD21 ASN A 25 22.470 -7.293 2.327 1.00 72.43 H new ATOM 0 HD22 ASN A 25 21.128 -6.240 1.868 1.00 72.43 H new ATOM 401 N LYS A 26 16.226 -9.047 0.994 1.00 33.33 N ATOM 402 CA LYS A 26 14.780 -8.877 0.913 1.00 51.20 C ATOM 403 C LYS A 26 14.100 -9.390 2.178 1.00 14.22 C ATOM 404 O LYS A 26 12.941 -9.803 2.148 1.00 41.31 O ATOM 405 CB LYS A 26 14.227 -9.612 -0.310 1.00 20.10 C ATOM 406 CG LYS A 26 14.607 -8.966 -1.631 1.00 72.12 C ATOM 407 CD LYS A 26 13.854 -7.665 -1.852 1.00 50.14 C ATOM 408 CE LYS A 26 12.473 -7.913 -2.440 1.00 43.24 C ATOM 409 NZ LYS A 26 12.540 -8.255 -3.888 1.00 62.11 N ATOM 0 H LYS A 26 16.538 -10.017 0.958 1.00 33.33 H new ATOM 0 HA LYS A 26 14.570 -7.812 0.815 1.00 51.20 H new ATOM 0 HB2 LYS A 26 14.589 -10.640 -0.300 1.00 20.10 H new ATOM 0 HB3 LYS A 26 13.140 -9.656 -0.236 1.00 20.10 H new ATOM 0 HG2 LYS A 26 15.680 -8.774 -1.648 1.00 72.12 H new ATOM 0 HG3 LYS A 26 14.393 -9.655 -2.449 1.00 72.12 H new ATOM 0 HD2 LYS A 26 13.757 -7.134 -0.905 1.00 50.14 H new ATOM 0 HD3 LYS A 26 14.425 -7.022 -2.521 1.00 50.14 H new ATOM 0 HE2 LYS A 26 11.988 -8.724 -1.897 1.00 43.24 H new ATOM 0 HE3 LYS A 26 11.856 -7.025 -2.305 1.00 43.24 H new ATOM 0 HZ1 LYS A 26 11.583 -8.234 -4.294 1.00 62.11 H new ATOM 0 HZ2 LYS A 26 13.141 -7.564 -4.381 1.00 62.11 H new ATOM 0 HZ3 LYS A 26 12.943 -9.207 -4.002 1.00 62.11 H new ATOM 423 N GLY A 27 14.828 -9.359 3.290 1.00 33.14 N ATOM 424 CA GLY A 27 14.277 -9.822 4.551 1.00 71.54 C ATOM 425 C GLY A 27 14.798 -9.034 5.736 1.00 54.12 C ATOM 426 O GLY A 27 14.738 -9.498 6.875 1.00 50.23 O ATOM 0 H GLY A 27 15.789 -9.022 3.341 1.00 33.14 H new ATOM 0 HA2 GLY A 27 13.190 -9.747 4.518 1.00 71.54 H new ATOM 0 HA3 GLY A 27 14.520 -10.876 4.685 1.00 71.54 H new ATOM 430 N LYS A 28 15.312 -7.838 5.469 1.00 72.10 N ATOM 431 CA LYS A 28 15.846 -6.982 6.522 1.00 62.35 C ATOM 432 C LYS A 28 15.197 -5.602 6.483 1.00 63.43 C ATOM 433 O LYS A 28 14.839 -5.046 7.521 1.00 52.31 O ATOM 434 CB LYS A 28 17.364 -6.848 6.377 1.00 72.21 C ATOM 435 CG LYS A 28 18.082 -8.180 6.248 1.00 65.14 C ATOM 436 CD LYS A 28 18.056 -8.957 7.553 1.00 0.02 C ATOM 437 CE LYS A 28 18.852 -10.249 7.449 1.00 33.02 C ATOM 438 NZ LYS A 28 20.319 -10.003 7.506 1.00 43.35 N ATOM 0 H LYS A 28 15.370 -7.439 4.532 1.00 72.10 H new ATOM 0 HA LYS A 28 15.618 -7.444 7.483 1.00 62.35 H new ATOM 0 HB2 LYS A 28 17.585 -6.239 5.500 1.00 72.21 H new ATOM 0 HB3 LYS A 28 17.758 -6.315 7.242 1.00 72.21 H new ATOM 0 HG2 LYS A 28 17.614 -8.772 5.462 1.00 65.14 H new ATOM 0 HG3 LYS A 28 19.115 -8.009 5.946 1.00 65.14 H new ATOM 0 HD2 LYS A 28 18.465 -8.340 8.353 1.00 0.02 H new ATOM 0 HD3 LYS A 28 17.024 -9.185 7.822 1.00 0.02 H new ATOM 0 HE2 LYS A 28 18.564 -10.919 8.259 1.00 33.02 H new ATOM 0 HE3 LYS A 28 18.604 -10.754 6.515 1.00 33.02 H new ATOM 0 HZ1 LYS A 28 20.826 -10.908 7.432 1.00 43.35 H new ATOM 0 HZ2 LYS A 28 20.598 -9.384 6.718 1.00 43.35 H new ATOM 0 HZ3 LYS A 28 20.559 -9.544 8.408 1.00 43.35 H new ATOM 452 N ILE A 29 15.048 -5.057 5.280 1.00 24.32 N ATOM 453 CA ILE A 29 14.440 -3.744 5.107 1.00 2.03 C ATOM 454 C ILE A 29 12.919 -3.841 5.087 1.00 35.30 C ATOM 455 O ILE A 29 12.223 -2.978 5.623 1.00 11.43 O ATOM 456 CB ILE A 29 14.918 -3.069 3.808 1.00 74.11 C ATOM 457 CG1 ILE A 29 16.445 -2.980 3.785 1.00 31.01 C ATOM 458 CG2 ILE A 29 14.299 -1.686 3.671 1.00 11.12 C ATOM 459 CD1 ILE A 29 16.994 -2.332 2.534 1.00 53.54 C ATOM 0 H ILE A 29 15.340 -5.505 4.411 1.00 24.32 H new ATOM 0 HA ILE A 29 14.751 -3.137 5.957 1.00 2.03 H new ATOM 0 HB ILE A 29 14.596 -3.675 2.961 1.00 74.11 H new ATOM 0 HG12 ILE A 29 16.781 -2.415 4.654 1.00 31.01 H new ATOM 0 HG13 ILE A 29 16.861 -3.983 3.877 1.00 31.01 H new ATOM 0 HG21 ILE A 29 14.646 -1.222 2.748 1.00 11.12 H new ATOM 0 HG22 ILE A 29 13.213 -1.774 3.646 1.00 11.12 H new ATOM 0 HG23 ILE A 29 14.594 -1.070 4.520 1.00 11.12 H new ATOM 0 HD11 ILE A 29 18.082 -2.303 2.587 1.00 53.54 H new ATOM 0 HD12 ILE A 29 16.688 -2.909 1.661 1.00 53.54 H new ATOM 0 HD13 ILE A 29 16.608 -1.316 2.451 1.00 53.54 H new ATOM 471 N LEU A 30 12.407 -4.899 4.467 1.00 42.23 N ATOM 472 CA LEU A 30 10.967 -5.111 4.378 1.00 74.22 C ATOM 473 C LEU A 30 10.329 -5.105 5.763 1.00 32.43 C ATOM 474 O LEU A 30 9.149 -4.789 5.913 1.00 15.10 O ATOM 475 CB LEU A 30 10.669 -6.435 3.672 1.00 21.54 C ATOM 476 CG LEU A 30 10.710 -6.406 2.144 1.00 4.01 C ATOM 477 CD1 LEU A 30 9.681 -5.427 1.601 1.00 1.11 C ATOM 478 CD2 LEU A 30 12.105 -6.043 1.655 1.00 12.52 C ATOM 0 H LEU A 30 12.968 -5.623 4.019 1.00 42.23 H new ATOM 0 HA LEU A 30 10.540 -4.293 3.798 1.00 74.22 H new ATOM 0 HB2 LEU A 30 11.386 -7.179 4.020 1.00 21.54 H new ATOM 0 HB3 LEU A 30 9.681 -6.775 3.982 1.00 21.54 H new ATOM 0 HG LEU A 30 10.465 -7.401 1.774 1.00 4.01 H new ATOM 0 HD11 LEU A 30 9.725 -5.420 0.512 1.00 1.11 H new ATOM 0 HD12 LEU A 30 8.685 -5.731 1.922 1.00 1.11 H new ATOM 0 HD13 LEU A 30 9.895 -4.427 1.979 1.00 1.11 H new ATOM 0 HD21 LEU A 30 12.116 -6.027 0.565 1.00 12.52 H new ATOM 0 HD22 LEU A 30 12.379 -5.059 2.035 1.00 12.52 H new ATOM 0 HD23 LEU A 30 12.820 -6.783 2.014 1.00 12.52 H new ATOM 490 N ASP A 31 11.118 -5.455 6.773 1.00 34.23 N ATOM 491 CA ASP A 31 10.631 -5.487 8.148 1.00 62.32 C ATOM 492 C ASP A 31 10.493 -4.075 8.708 1.00 23.34 C ATOM 493 O ASP A 31 9.538 -3.771 9.423 1.00 61.31 O ATOM 494 CB ASP A 31 11.576 -6.308 9.027 1.00 70.43 C ATOM 495 CG ASP A 31 11.418 -7.800 8.809 1.00 25.55 C ATOM 496 OD1 ASP A 31 10.663 -8.191 7.895 1.00 51.23 O ATOM 497 OD2 ASP A 31 12.051 -8.578 9.554 1.00 44.03 O ATOM 0 H ASP A 31 12.097 -5.720 6.666 1.00 34.23 H new ATOM 0 HA ASP A 31 9.647 -5.956 8.149 1.00 62.32 H new ATOM 0 HB2 ASP A 31 12.606 -6.020 8.816 1.00 70.43 H new ATOM 0 HB3 ASP A 31 11.388 -6.075 10.075 1.00 70.43 H new ATOM 502 N TRP A 32 11.453 -3.218 8.381 1.00 62.03 N ATOM 503 CA TRP A 32 11.439 -1.838 8.853 1.00 61.12 C ATOM 504 C TRP A 32 10.138 -1.144 8.467 1.00 53.12 C ATOM 505 O TRP A 32 9.450 -0.575 9.316 1.00 4.10 O ATOM 506 CB TRP A 32 12.631 -1.069 8.280 1.00 70.31 C ATOM 507 CG TRP A 32 13.939 -1.449 8.906 1.00 71.15 C ATOM 508 CD1 TRP A 32 14.132 -1.948 10.162 1.00 2.21 C ATOM 509 CD2 TRP A 32 15.235 -1.359 8.304 1.00 51.13 C ATOM 510 NE1 TRP A 32 15.470 -2.173 10.378 1.00 45.12 N ATOM 511 CE2 TRP A 32 16.168 -1.821 9.253 1.00 51.43 C ATOM 512 CE3 TRP A 32 15.698 -0.935 7.055 1.00 31.12 C ATOM 513 CZ2 TRP A 32 17.534 -1.868 8.990 1.00 25.15 C ATOM 514 CZ3 TRP A 32 17.054 -0.983 6.797 1.00 45.44 C ATOM 515 CH2 TRP A 32 17.960 -1.447 7.760 1.00 51.00 C ATOM 0 H TRP A 32 12.251 -3.454 7.791 1.00 62.03 H new ATOM 0 HA TRP A 32 11.513 -1.852 9.940 1.00 61.12 H new ATOM 0 HB2 TRP A 32 12.686 -1.245 7.206 1.00 70.31 H new ATOM 0 HB3 TRP A 32 12.466 -0.001 8.420 1.00 70.31 H new ATOM 0 HD1 TRP A 32 13.348 -2.138 10.880 1.00 2.21 H new ATOM 0 HE1 TRP A 32 15.878 -2.542 11.237 1.00 45.12 H new ATOM 0 HE3 TRP A 32 15.008 -0.576 6.306 1.00 31.12 H new ATOM 0 HZ2 TRP A 32 18.234 -2.225 9.731 1.00 25.15 H new ATOM 0 HZ3 TRP A 32 17.423 -0.657 5.836 1.00 45.44 H new ATOM 0 HH2 TRP A 32 19.014 -1.473 7.527 1.00 51.00 H new ATOM 526 N LEU A 33 9.804 -1.194 7.182 1.00 70.10 N ATOM 527 CA LEU A 33 8.583 -0.570 6.684 1.00 43.34 C ATOM 528 C LEU A 33 7.372 -1.017 7.496 1.00 61.24 C ATOM 529 O LEU A 33 6.524 -0.205 7.862 1.00 31.11 O ATOM 530 CB LEU A 33 8.377 -0.914 5.207 1.00 3.54 C ATOM 531 CG LEU A 33 9.382 -0.304 4.230 1.00 44.14 C ATOM 532 CD1 LEU A 33 9.241 -0.937 2.854 1.00 33.32 C ATOM 533 CD2 LEU A 33 9.198 1.204 4.146 1.00 54.31 C ATOM 0 H LEU A 33 10.361 -1.660 6.466 1.00 70.10 H new ATOM 0 HA LEU A 33 8.688 0.510 6.788 1.00 43.34 H new ATOM 0 HB2 LEU A 33 8.408 -1.998 5.099 1.00 3.54 H new ATOM 0 HB3 LEU A 33 7.377 -0.593 4.916 1.00 3.54 H new ATOM 0 HG LEU A 33 10.387 -0.507 4.600 1.00 44.14 H new ATOM 0 HD11 LEU A 33 9.964 -0.490 2.172 1.00 33.32 H new ATOM 0 HD12 LEU A 33 9.424 -2.009 2.926 1.00 33.32 H new ATOM 0 HD13 LEU A 33 8.233 -0.766 2.476 1.00 33.32 H new ATOM 0 HD21 LEU A 33 9.922 1.620 3.446 1.00 54.31 H new ATOM 0 HD22 LEU A 33 8.189 1.429 3.801 1.00 54.31 H new ATOM 0 HD23 LEU A 33 9.351 1.645 5.131 1.00 54.31 H new ATOM 545 N ASN A 34 7.300 -2.315 7.775 1.00 52.43 N ATOM 546 CA ASN A 34 6.193 -2.870 8.545 1.00 22.22 C ATOM 547 C ASN A 34 6.287 -2.453 10.010 1.00 54.02 C ATOM 548 O ASN A 34 5.274 -2.349 10.702 1.00 43.43 O ATOM 549 CB ASN A 34 6.185 -4.396 8.438 1.00 70.44 C ATOM 550 CG ASN A 34 5.741 -4.877 7.070 1.00 74.13 C ATOM 551 OD1 ASN A 34 4.848 -4.294 6.454 1.00 4.40 O ATOM 552 ND2 ASN A 34 6.363 -5.947 6.588 1.00 53.22 N ATOM 0 H ASN A 34 7.995 -3.001 7.480 1.00 52.43 H new ATOM 0 HA ASN A 34 5.263 -2.478 8.132 1.00 22.22 H new ATOM 0 HB2 ASN A 34 7.184 -4.777 8.648 1.00 70.44 H new ATOM 0 HB3 ASN A 34 5.521 -4.807 9.198 1.00 70.44 H new ATOM 0 HD21 ASN A 34 6.106 -6.317 5.673 1.00 53.22 H new ATOM 0 HD22 ASN A 34 7.098 -6.399 7.133 1.00 53.22 H new ATOM 559 N ALA A 35 7.509 -2.215 10.475 1.00 74.22 N ATOM 560 CA ALA A 35 7.734 -1.807 11.856 1.00 45.23 C ATOM 561 C ALA A 35 7.952 -0.301 11.954 1.00 15.43 C ATOM 562 O ALA A 35 8.607 0.183 12.876 1.00 21.12 O ATOM 563 CB ALA A 35 8.925 -2.553 12.439 1.00 44.13 C ATOM 0 H ALA A 35 8.358 -2.298 9.916 1.00 74.22 H new ATOM 0 HA ALA A 35 6.844 -2.058 12.433 1.00 45.23 H new ATOM 0 HB1 ALA A 35 9.082 -2.239 13.471 1.00 44.13 H new ATOM 0 HB2 ALA A 35 8.731 -3.625 12.412 1.00 44.13 H new ATOM 0 HB3 ALA A 35 9.816 -2.330 11.853 1.00 44.13 H new ATOM 569 N GLY A 36 7.397 0.437 10.997 1.00 71.32 N ATOM 570 CA GLY A 36 7.542 1.881 10.994 1.00 23.42 C ATOM 571 C GLY A 36 7.877 2.427 9.621 1.00 42.14 C ATOM 572 O GLY A 36 9.046 2.495 9.242 1.00 40.44 O ATOM 0 H GLY A 36 6.849 0.060 10.223 1.00 71.32 H new ATOM 0 HA2 GLY A 36 6.617 2.337 11.347 1.00 23.42 H new ATOM 0 HA3 GLY A 36 8.326 2.166 11.696 1.00 23.42 H new ATOM 576 N GLN A 37 6.849 2.816 8.873 1.00 22.42 N ATOM 577 CA GLN A 37 7.041 3.356 7.533 1.00 41.42 C ATOM 578 C GLN A 37 7.601 4.774 7.593 1.00 74.13 C ATOM 579 O GLN A 37 6.851 5.749 7.567 1.00 14.24 O ATOM 580 CB GLN A 37 5.719 3.349 6.763 1.00 43.30 C ATOM 581 CG GLN A 37 5.635 2.257 5.709 1.00 42.55 C ATOM 582 CD GLN A 37 5.779 2.795 4.299 1.00 44.54 C ATOM 583 OE1 GLN A 37 6.889 2.920 3.780 1.00 42.31 O ATOM 584 NE2 GLN A 37 4.655 3.118 3.670 1.00 61.53 N ATOM 0 H GLN A 37 5.875 2.767 9.173 1.00 22.42 H new ATOM 0 HA GLN A 37 7.759 2.723 7.013 1.00 41.42 H new ATOM 0 HB2 GLN A 37 4.898 3.225 7.469 1.00 43.30 H new ATOM 0 HB3 GLN A 37 5.583 4.318 6.282 1.00 43.30 H new ATOM 0 HG2 GLN A 37 6.415 1.518 5.893 1.00 42.55 H new ATOM 0 HG3 GLN A 37 4.679 1.741 5.801 1.00 42.55 H new ATOM 0 HE21 GLN A 37 3.756 2.998 4.138 1.00 61.53 H new ATOM 0 HE22 GLN A 37 4.690 3.486 2.719 1.00 61.53 H new ATOM 593 N ALA A 38 8.923 4.880 7.673 1.00 70.15 N ATOM 594 CA ALA A 38 9.583 6.178 7.734 1.00 11.14 C ATOM 595 C ALA A 38 10.944 6.135 7.048 1.00 1.23 C ATOM 596 O ALA A 38 11.900 5.569 7.580 1.00 52.21 O ATOM 597 CB ALA A 38 9.733 6.626 9.181 1.00 74.32 C ATOM 0 H ALA A 38 9.558 4.082 7.697 1.00 70.15 H new ATOM 0 HA ALA A 38 8.961 6.899 7.204 1.00 11.14 H new ATOM 0 HB1 ALA A 38 10.228 7.597 9.212 1.00 74.32 H new ATOM 0 HB2 ALA A 38 8.748 6.706 9.641 1.00 74.32 H new ATOM 0 HB3 ALA A 38 10.331 5.897 9.728 1.00 74.32 H new ATOM 603 N ILE A 39 11.025 6.736 5.866 1.00 74.22 N ATOM 604 CA ILE A 39 12.269 6.766 5.108 1.00 24.11 C ATOM 605 C ILE A 39 13.418 7.300 5.958 1.00 74.50 C ATOM 606 O ILE A 39 14.444 6.639 6.118 1.00 42.12 O ATOM 607 CB ILE A 39 12.137 7.633 3.842 1.00 71.41 C ATOM 608 CG1 ILE A 39 11.010 7.105 2.952 1.00 62.44 C ATOM 609 CG2 ILE A 39 13.453 7.661 3.079 1.00 20.22 C ATOM 610 CD1 ILE A 39 10.655 8.034 1.812 1.00 33.40 C ATOM 0 H ILE A 39 10.243 7.209 5.412 1.00 74.22 H new ATOM 0 HA ILE A 39 12.484 5.739 4.814 1.00 24.11 H new ATOM 0 HB ILE A 39 11.892 8.652 4.141 1.00 71.41 H new ATOM 0 HG12 ILE A 39 11.303 6.138 2.544 1.00 62.44 H new ATOM 0 HG13 ILE A 39 10.123 6.938 3.563 1.00 62.44 H new ATOM 0 HG21 ILE A 39 13.343 8.278 2.187 1.00 20.22 H new ATOM 0 HG22 ILE A 39 14.234 8.078 3.715 1.00 20.22 H new ATOM 0 HG23 ILE A 39 13.726 6.647 2.788 1.00 20.22 H new ATOM 0 HD11 ILE A 39 9.849 7.596 1.223 1.00 33.40 H new ATOM 0 HD12 ILE A 39 10.331 8.994 2.213 1.00 33.40 H new ATOM 0 HD13 ILE A 39 11.529 8.182 1.178 1.00 33.40 H new ATOM 622 N ASP A 40 13.236 8.498 6.502 1.00 21.43 N ATOM 623 CA ASP A 40 14.256 9.120 7.339 1.00 34.42 C ATOM 624 C ASP A 40 14.630 8.211 8.506 1.00 72.32 C ATOM 625 O ASP A 40 15.740 8.286 9.033 1.00 71.14 O ATOM 626 CB ASP A 40 13.761 10.468 7.865 1.00 22.02 C ATOM 627 CG ASP A 40 13.857 11.566 6.824 1.00 74.20 C ATOM 628 OD1 ASP A 40 14.776 11.506 5.981 1.00 42.12 O ATOM 629 OD2 ASP A 40 13.011 12.484 6.852 1.00 42.23 O ATOM 0 H ASP A 40 12.392 9.058 6.379 1.00 21.43 H new ATOM 0 HA ASP A 40 15.144 9.281 6.728 1.00 34.42 H new ATOM 0 HB2 ASP A 40 12.725 10.370 8.191 1.00 22.02 H new ATOM 0 HB3 ASP A 40 14.345 10.750 8.741 1.00 22.02 H new ATOM 634 N TRP A 41 13.696 7.354 8.904 1.00 5.24 N ATOM 635 CA TRP A 41 13.928 6.431 10.010 1.00 42.40 C ATOM 636 C TRP A 41 14.766 5.240 9.558 1.00 15.12 C ATOM 637 O TRP A 41 15.448 4.608 10.364 1.00 64.40 O ATOM 638 CB TRP A 41 12.596 5.946 10.584 1.00 41.01 C ATOM 639 CG TRP A 41 12.747 5.158 11.850 1.00 14.30 C ATOM 640 CD1 TRP A 41 12.875 5.657 13.115 1.00 32.30 C ATOM 641 CD2 TRP A 41 12.786 3.732 11.972 1.00 4.35 C ATOM 642 NE1 TRP A 41 12.992 4.626 14.017 1.00 50.44 N ATOM 643 CE2 TRP A 41 12.940 3.436 13.341 1.00 32.11 C ATOM 644 CE3 TRP A 41 12.705 2.677 11.060 1.00 44.21 C ATOM 645 CZ2 TRP A 41 13.015 2.129 13.815 1.00 13.14 C ATOM 646 CZ3 TRP A 41 12.780 1.381 11.532 1.00 22.33 C ATOM 647 CH2 TRP A 41 12.933 1.115 12.900 1.00 53.53 C ATOM 0 H TRP A 41 12.772 7.279 8.478 1.00 5.24 H new ATOM 0 HA TRP A 41 14.477 6.963 10.786 1.00 42.40 H new ATOM 0 HB2 TRP A 41 11.956 6.807 10.775 1.00 41.01 H new ATOM 0 HB3 TRP A 41 12.090 5.331 9.840 1.00 41.01 H new ATOM 0 HD1 TRP A 41 12.883 6.707 13.369 1.00 32.30 H new ATOM 0 HE1 TRP A 41 13.100 4.730 15.026 1.00 50.44 H new ATOM 0 HE3 TRP A 41 12.586 2.871 10.004 1.00 44.21 H new ATOM 0 HZ2 TRP A 41 13.134 1.923 14.868 1.00 13.14 H new ATOM 0 HZ3 TRP A 41 12.720 0.558 10.835 1.00 22.33 H new ATOM 0 HH2 TRP A 41 12.987 0.091 13.238 1.00 53.53 H new ATOM 658 N VAL A 42 14.709 4.939 8.265 1.00 71.42 N ATOM 659 CA VAL A 42 15.464 3.823 7.706 1.00 54.31 C ATOM 660 C VAL A 42 16.855 4.266 7.268 1.00 40.12 C ATOM 661 O VAL A 42 17.820 3.509 7.370 1.00 62.32 O ATOM 662 CB VAL A 42 14.733 3.198 6.503 1.00 41.34 C ATOM 663 CG1 VAL A 42 15.553 2.061 5.912 1.00 35.13 C ATOM 664 CG2 VAL A 42 13.351 2.714 6.912 1.00 35.53 C ATOM 0 H VAL A 42 14.148 5.452 7.585 1.00 71.42 H new ATOM 0 HA VAL A 42 15.555 3.076 8.494 1.00 54.31 H new ATOM 0 HB VAL A 42 14.612 3.963 5.736 1.00 41.34 H new ATOM 0 HG11 VAL A 42 15.021 1.632 5.063 1.00 35.13 H new ATOM 0 HG12 VAL A 42 16.518 2.443 5.580 1.00 35.13 H new ATOM 0 HG13 VAL A 42 15.708 1.293 6.669 1.00 35.13 H new ATOM 0 HG21 VAL A 42 12.849 2.275 6.050 1.00 35.53 H new ATOM 0 HG22 VAL A 42 13.446 1.964 7.697 1.00 35.53 H new ATOM 0 HG23 VAL A 42 12.766 3.555 7.283 1.00 35.53 H new ATOM 674 N VAL A 43 16.952 5.499 6.780 1.00 75.35 N ATOM 675 CA VAL A 43 18.226 6.044 6.327 1.00 54.12 C ATOM 676 C VAL A 43 19.282 5.955 7.422 1.00 21.43 C ATOM 677 O VAL A 43 20.421 5.560 7.170 1.00 14.43 O ATOM 678 CB VAL A 43 18.082 7.513 5.886 1.00 64.13 C ATOM 679 CG1 VAL A 43 19.380 8.015 5.271 1.00 70.11 C ATOM 680 CG2 VAL A 43 16.926 7.665 4.909 1.00 41.10 C ATOM 0 H VAL A 43 16.163 6.139 6.688 1.00 75.35 H new ATOM 0 HA VAL A 43 18.541 5.445 5.473 1.00 54.12 H new ATOM 0 HB VAL A 43 17.866 8.119 6.766 1.00 64.13 H new ATOM 0 HG11 VAL A 43 19.260 9.054 4.965 1.00 70.11 H new ATOM 0 HG12 VAL A 43 20.182 7.943 6.005 1.00 70.11 H new ATOM 0 HG13 VAL A 43 19.629 7.407 4.401 1.00 70.11 H new ATOM 0 HG21 VAL A 43 16.839 8.709 4.608 1.00 41.10 H new ATOM 0 HG22 VAL A 43 17.109 7.048 4.029 1.00 41.10 H new ATOM 0 HG23 VAL A 43 16.000 7.347 5.389 1.00 41.10 H new ATOM 690 N SER A 44 18.897 6.323 8.640 1.00 73.20 N ATOM 691 CA SER A 44 19.812 6.287 9.775 1.00 52.43 C ATOM 692 C SER A 44 20.341 4.874 10.002 1.00 13.52 C ATOM 693 O SER A 44 21.388 4.683 10.620 1.00 30.44 O ATOM 694 CB SER A 44 19.111 6.791 11.038 1.00 41.31 C ATOM 695 OG SER A 44 18.334 5.767 11.633 1.00 34.10 O ATOM 0 H SER A 44 17.958 6.650 8.866 1.00 73.20 H new ATOM 0 HA SER A 44 20.656 6.940 9.551 1.00 52.43 H new ATOM 0 HB2 SER A 44 19.853 7.149 11.751 1.00 41.31 H new ATOM 0 HB3 SER A 44 18.472 7.639 10.790 1.00 41.31 H new ATOM 0 HG SER A 44 17.898 6.114 12.439 1.00 34.10 H new ATOM 701 N LYS A 45 19.608 3.887 9.498 1.00 44.23 N ATOM 702 CA LYS A 45 20.002 2.491 9.643 1.00 32.22 C ATOM 703 C LYS A 45 20.780 2.014 8.421 1.00 53.54 C ATOM 704 O LYS A 45 20.840 0.817 8.139 1.00 13.15 O ATOM 705 CB LYS A 45 18.767 1.611 9.850 1.00 61.50 C ATOM 706 CG LYS A 45 17.860 2.089 10.970 1.00 54.10 C ATOM 707 CD LYS A 45 18.509 1.904 12.331 1.00 34.33 C ATOM 708 CE LYS A 45 18.421 0.459 12.798 1.00 22.32 C ATOM 709 NZ LYS A 45 17.079 0.137 13.358 1.00 5.04 N ATOM 0 H LYS A 45 18.738 4.028 8.985 1.00 44.23 H new ATOM 0 HA LYS A 45 20.649 2.411 10.516 1.00 32.22 H new ATOM 0 HB2 LYS A 45 18.197 1.576 8.922 1.00 61.50 H new ATOM 0 HB3 LYS A 45 19.089 0.592 10.065 1.00 61.50 H new ATOM 0 HG2 LYS A 45 17.620 3.142 10.821 1.00 54.10 H new ATOM 0 HG3 LYS A 45 16.919 1.540 10.937 1.00 54.10 H new ATOM 0 HD2 LYS A 45 19.554 2.209 12.281 1.00 34.33 H new ATOM 0 HD3 LYS A 45 18.022 2.553 13.059 1.00 34.33 H new ATOM 0 HE2 LYS A 45 18.635 -0.206 11.962 1.00 22.32 H new ATOM 0 HE3 LYS A 45 19.184 0.275 13.555 1.00 22.32 H new ATOM 0 HZ1 LYS A 45 17.060 -0.857 13.665 1.00 5.04 H new ATOM 0 HZ2 LYS A 45 16.885 0.754 14.172 1.00 5.04 H new ATOM 0 HZ3 LYS A 45 16.353 0.288 12.629 1.00 5.04 H new ATOM 723 N ILE A 46 21.374 2.958 7.699 1.00 45.31 N ATOM 724 CA ILE A 46 22.151 2.634 6.508 1.00 35.35 C ATOM 725 C ILE A 46 23.624 2.975 6.703 1.00 51.32 C ATOM 726 O ILE A 46 24.505 2.294 6.178 1.00 43.52 O ATOM 727 CB ILE A 46 21.621 3.381 5.270 1.00 31.32 C ATOM 728 CG1 ILE A 46 20.153 3.026 5.022 1.00 24.24 C ATOM 729 CG2 ILE A 46 22.465 3.048 4.049 1.00 25.33 C ATOM 730 CD1 ILE A 46 19.556 3.728 3.823 1.00 11.55 C ATOM 0 H ILE A 46 21.332 3.953 7.918 1.00 45.31 H new ATOM 0 HA ILE A 46 22.048 1.561 6.346 1.00 35.35 H new ATOM 0 HB ILE A 46 21.690 4.453 5.454 1.00 31.32 H new ATOM 0 HG12 ILE A 46 20.067 1.948 4.882 1.00 24.24 H new ATOM 0 HG13 ILE A 46 19.571 3.280 5.908 1.00 24.24 H new ATOM 0 HG21 ILE A 46 22.078 3.584 3.182 1.00 25.33 H new ATOM 0 HG22 ILE A 46 23.498 3.346 4.228 1.00 25.33 H new ATOM 0 HG23 ILE A 46 22.425 1.975 3.860 1.00 25.33 H new ATOM 0 HD11 ILE A 46 18.514 3.429 3.708 1.00 11.55 H new ATOM 0 HD12 ILE A 46 19.610 4.807 3.969 1.00 11.55 H new ATOM 0 HD13 ILE A 46 20.113 3.455 2.927 1.00 11.55 H new ATOM 742 N LYS A 47 23.885 4.034 7.462 1.00 30.33 N ATOM 743 CA LYS A 47 25.252 4.466 7.730 1.00 33.41 C ATOM 744 C LYS A 47 25.995 3.431 8.569 1.00 72.32 C ATOM 745 O LYS A 47 27.221 3.338 8.512 1.00 74.53 O ATOM 746 CB LYS A 47 25.250 5.816 8.451 1.00 71.42 C ATOM 747 CG LYS A 47 24.517 5.794 9.781 1.00 23.12 C ATOM 748 CD LYS A 47 23.319 6.728 9.773 1.00 75.41 C ATOM 749 CE LYS A 47 22.893 7.101 11.185 1.00 72.43 C ATOM 750 NZ LYS A 47 23.905 7.959 11.861 1.00 71.43 N ATOM 0 H LYS A 47 23.167 4.609 7.903 1.00 30.33 H new ATOM 0 HA LYS A 47 25.767 4.572 6.775 1.00 33.41 H new ATOM 0 HB2 LYS A 47 26.280 6.130 8.619 1.00 71.42 H new ATOM 0 HB3 LYS A 47 24.790 6.563 7.804 1.00 71.42 H new ATOM 0 HG2 LYS A 47 24.186 4.778 9.998 1.00 23.12 H new ATOM 0 HG3 LYS A 47 25.200 6.084 10.579 1.00 23.12 H new ATOM 0 HD2 LYS A 47 23.565 7.632 9.215 1.00 75.41 H new ATOM 0 HD3 LYS A 47 22.487 6.250 9.255 1.00 75.41 H new ATOM 0 HE2 LYS A 47 21.938 7.625 11.150 1.00 72.43 H new ATOM 0 HE3 LYS A 47 22.738 6.194 11.769 1.00 72.43 H new ATOM 0 HZ1 LYS A 47 23.451 8.489 12.632 1.00 71.43 H new ATOM 0 HZ2 LYS A 47 24.662 7.362 12.250 1.00 71.43 H new ATOM 0 HZ3 LYS A 47 24.309 8.626 11.173 1.00 71.43 H new ATOM 764 N GLN A 48 25.245 2.655 9.345 1.00 55.31 N ATOM 765 CA GLN A 48 25.834 1.627 10.194 1.00 34.22 C ATOM 766 C GLN A 48 26.124 0.361 9.395 1.00 42.25 C ATOM 767 O GLN A 48 27.019 -0.411 9.740 1.00 34.35 O ATOM 768 CB GLN A 48 24.900 1.303 11.362 1.00 51.41 C ATOM 769 CG GLN A 48 23.514 0.854 10.927 1.00 65.14 C ATOM 770 CD GLN A 48 22.765 0.125 12.025 1.00 44.32 C ATOM 771 OE1 GLN A 48 21.671 0.529 12.419 1.00 74.35 O ATOM 772 NE2 GLN A 48 23.353 -0.955 12.526 1.00 34.02 N ATOM 0 H GLN A 48 24.229 2.719 9.403 1.00 55.31 H new ATOM 0 HA GLN A 48 26.776 2.012 10.586 1.00 34.22 H new ATOM 0 HB2 GLN A 48 25.352 0.520 11.971 1.00 51.41 H new ATOM 0 HB3 GLN A 48 24.805 2.185 11.996 1.00 51.41 H new ATOM 0 HG2 GLN A 48 22.936 1.724 10.614 1.00 65.14 H new ATOM 0 HG3 GLN A 48 23.604 0.201 10.059 1.00 65.14 H new ATOM 0 HE21 GLN A 48 24.261 -1.254 12.169 1.00 34.02 H new ATOM 0 HE22 GLN A 48 22.897 -1.486 13.268 1.00 34.02 H new ATOM 781 N ILE A 49 25.363 0.155 8.325 1.00 43.30 N ATOM 782 CA ILE A 49 25.540 -1.016 7.476 1.00 22.53 C ATOM 783 C ILE A 49 26.687 -0.814 6.491 1.00 15.33 C ATOM 784 O ILE A 49 27.722 -1.474 6.583 1.00 45.13 O ATOM 785 CB ILE A 49 24.256 -1.342 6.692 1.00 73.44 C ATOM 786 CG1 ILE A 49 23.048 -1.357 7.631 1.00 50.51 C ATOM 787 CG2 ILE A 49 24.395 -2.679 5.979 1.00 21.52 C ATOM 788 CD1 ILE A 49 23.180 -2.343 8.770 1.00 72.32 C ATOM 0 H ILE A 49 24.618 0.784 8.026 1.00 43.30 H new ATOM 0 HA ILE A 49 25.775 -1.851 8.136 1.00 22.53 H new ATOM 0 HB ILE A 49 24.100 -0.566 5.942 1.00 73.44 H new ATOM 0 HG12 ILE A 49 22.905 -0.357 8.041 1.00 50.51 H new ATOM 0 HG13 ILE A 49 22.154 -1.597 7.056 1.00 50.51 H new ATOM 0 HG21 ILE A 49 23.479 -2.895 5.429 1.00 21.52 H new ATOM 0 HG22 ILE A 49 25.234 -2.635 5.284 1.00 21.52 H new ATOM 0 HG23 ILE A 49 24.572 -3.466 6.712 1.00 21.52 H new ATOM 0 HD11 ILE A 49 22.288 -2.299 9.395 1.00 72.32 H new ATOM 0 HD12 ILE A 49 23.293 -3.350 8.368 1.00 72.32 H new ATOM 0 HD13 ILE A 49 24.055 -2.092 9.369 1.00 72.32 H new ATOM 800 N LEU A 50 26.495 0.104 5.551 1.00 43.45 N ATOM 801 CA LEU A 50 27.514 0.397 4.548 1.00 23.33 C ATOM 802 C LEU A 50 28.370 1.586 4.972 1.00 10.05 C ATOM 803 O LEU A 50 29.596 1.495 5.023 1.00 12.21 O ATOM 804 CB LEU A 50 26.860 0.681 3.195 1.00 0.42 C ATOM 805 CG LEU A 50 25.639 -0.171 2.848 1.00 52.43 C ATOM 806 CD1 LEU A 50 25.053 0.257 1.511 1.00 72.51 C ATOM 807 CD2 LEU A 50 26.008 -1.647 2.823 1.00 13.32 C ATOM 0 H LEU A 50 25.644 0.659 5.462 1.00 43.45 H new ATOM 0 HA LEU A 50 28.159 -0.477 4.456 1.00 23.33 H new ATOM 0 HB2 LEU A 50 26.565 1.730 3.170 1.00 0.42 H new ATOM 0 HB3 LEU A 50 27.609 0.541 2.415 1.00 0.42 H new ATOM 0 HG LEU A 50 24.883 -0.020 3.618 1.00 52.43 H new ATOM 0 HD11 LEU A 50 24.185 -0.360 1.280 1.00 72.51 H new ATOM 0 HD12 LEU A 50 24.751 1.303 1.564 1.00 72.51 H new ATOM 0 HD13 LEU A 50 25.803 0.135 0.729 1.00 72.51 H new ATOM 0 HD21 LEU A 50 25.127 -2.238 2.574 1.00 13.32 H new ATOM 0 HD22 LEU A 50 26.782 -1.816 2.074 1.00 13.32 H new ATOM 0 HD23 LEU A 50 26.381 -1.946 3.803 1.00 13.32 H new ATOM 819 N GLY A 51 27.714 2.701 5.279 1.00 41.43 N ATOM 820 CA GLY A 51 28.430 3.892 5.697 1.00 44.22 C ATOM 821 C GLY A 51 28.508 4.937 4.601 1.00 34.03 C ATOM 822 O GLY A 51 29.588 5.226 4.085 1.00 74.52 O ATOM 0 H GLY A 51 26.699 2.801 5.246 1.00 41.43 H new ATOM 0 HA2 GLY A 51 27.937 4.321 6.569 1.00 44.22 H new ATOM 0 HA3 GLY A 51 29.439 3.616 6.004 1.00 44.22 H new ATOM 826 N ILE A 52 27.360 5.504 4.245 1.00 61.03 N ATOM 827 CA ILE A 52 27.303 6.522 3.203 1.00 72.10 C ATOM 828 C ILE A 52 28.055 7.780 3.622 1.00 2.30 C ATOM 829 O ILE A 52 27.904 8.263 4.744 1.00 13.24 O ATOM 830 CB ILE A 52 25.849 6.897 2.861 1.00 35.45 C ATOM 831 CG1 ILE A 52 25.810 7.821 1.643 1.00 72.23 C ATOM 832 CG2 ILE A 52 25.178 7.558 4.056 1.00 35.00 C ATOM 833 CD1 ILE A 52 25.869 7.084 0.323 1.00 22.52 C ATOM 0 H ILE A 52 26.458 5.276 4.662 1.00 61.03 H new ATOM 0 HA ILE A 52 27.777 6.095 2.319 1.00 72.10 H new ATOM 0 HB ILE A 52 25.302 5.986 2.619 1.00 35.45 H new ATOM 0 HG12 ILE A 52 24.897 8.416 1.677 1.00 72.23 H new ATOM 0 HG13 ILE A 52 26.647 8.518 1.699 1.00 72.23 H new ATOM 0 HG21 ILE A 52 24.151 7.817 3.799 1.00 35.00 H new ATOM 0 HG22 ILE A 52 25.178 6.869 4.900 1.00 35.00 H new ATOM 0 HG23 ILE A 52 25.724 8.462 4.326 1.00 35.00 H new ATOM 0 HD11 ILE A 52 25.837 7.802 -0.496 1.00 22.52 H new ATOM 0 HD12 ILE A 52 26.794 6.511 0.267 1.00 22.52 H new ATOM 0 HD13 ILE A 52 25.018 6.407 0.246 1.00 22.52 H new ATOM 845 N LYS A 53 28.866 8.309 2.712 1.00 61.32 N ATOM 846 CA LYS A 53 29.641 9.514 2.984 1.00 70.50 C ATOM 847 C LYS A 53 28.775 10.761 2.843 1.00 14.01 C ATOM 848 O LYS A 53 28.259 11.052 1.763 1.00 3.04 O ATOM 849 CB LYS A 53 30.838 9.601 2.034 1.00 75.31 C ATOM 850 CG LYS A 53 32.027 8.767 2.476 1.00 25.13 C ATOM 851 CD LYS A 53 32.646 9.311 3.753 1.00 11.21 C ATOM 852 CE LYS A 53 34.122 8.958 3.852 1.00 41.21 C ATOM 853 NZ LYS A 53 34.574 8.856 5.267 1.00 64.50 N ATOM 0 H LYS A 53 29.004 7.922 1.779 1.00 61.32 H new ATOM 0 HA LYS A 53 30.003 9.459 4.011 1.00 70.50 H new ATOM 0 HB2 LYS A 53 30.527 9.277 1.041 1.00 75.31 H new ATOM 0 HB3 LYS A 53 31.148 10.643 1.947 1.00 75.31 H new ATOM 0 HG2 LYS A 53 31.711 7.736 2.634 1.00 25.13 H new ATOM 0 HG3 LYS A 53 32.777 8.752 1.685 1.00 25.13 H new ATOM 0 HD2 LYS A 53 32.527 10.394 3.783 1.00 11.21 H new ATOM 0 HD3 LYS A 53 32.116 8.908 4.616 1.00 11.21 H new ATOM 0 HE2 LYS A 53 34.304 8.011 3.344 1.00 41.21 H new ATOM 0 HE3 LYS A 53 34.712 9.715 3.336 1.00 41.21 H new ATOM 0 HZ1 LYS A 53 35.585 8.614 5.292 1.00 64.50 H new ATOM 0 HZ2 LYS A 53 34.424 9.767 5.746 1.00 64.50 H new ATOM 0 HZ3 LYS A 53 34.029 8.116 5.753 1.00 64.50 H new