USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 349 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 28 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 32 TYR OH : rot -163:sc= 0.0761 USER MOD Single : A 34 CYS SG : rot -46:sc= -3.03! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.457 X(o=-0.46,f=0) USER MOD Single : A 42 MET CE :methyl -116:sc= -1.44 (180deg=-3.24!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot -171:sc= 1.84 USER MOD Single : A 57 LYS NZ :NH3+ -153:sc= 1.15 (180deg=0.72) USER MOD Single : A 59 CYS SG : rot -161:sc= -2.44! USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 LYS NZ :NH3+ -172:sc= 1.16 (180deg=0.969) USER MOD Single : A 75 LYS NZ :NH3+ 178:sc= 2.41 (180deg=2.25) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 28 -9.066 5.395 -6.439 1.00 0.85 N ATOM 2 CA GLN A 28 -9.105 4.022 -5.888 1.00 0.69 C ATOM 3 C GLN A 28 -7.773 3.318 -6.118 1.00 0.59 C ATOM 4 O GLN A 28 -7.658 2.457 -6.987 1.00 0.59 O ATOM 5 CB GLN A 28 -10.241 3.218 -6.531 1.00 0.73 C ATOM 6 CG GLN A 28 -11.626 3.772 -6.236 1.00 1.19 C ATOM 7 CD GLN A 28 -12.738 2.920 -6.818 1.00 1.20 C ATOM 8 OE1 GLN A 28 -12.602 1.704 -6.956 1.00 1.57 O ATOM 9 NE2 GLN A 28 -13.849 3.553 -7.155 1.00 1.70 N ATOM 0 HA GLN A 28 -9.286 4.089 -4.815 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -10.091 3.194 -7.610 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -10.189 2.188 -6.179 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -11.760 3.847 -5.157 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -11.701 4.782 -6.638 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -13.921 4.562 -7.024 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -14.634 3.032 -7.546 1.00 1.70 H new ATOM 20 N ALA A 29 -6.763 3.709 -5.353 1.00 0.55 N ATOM 21 CA ALA A 29 -5.459 3.066 -5.411 1.00 0.47 C ATOM 22 C ALA A 29 -4.874 2.959 -4.011 1.00 0.40 C ATOM 23 O ALA A 29 -5.035 3.872 -3.201 1.00 0.52 O ATOM 24 CB ALA A 29 -4.522 3.846 -6.323 1.00 0.55 C ATOM 0 H ALA A 29 -6.824 4.474 -4.681 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.577 2.063 -5.821 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.551 3.352 -6.355 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -4.942 3.886 -7.328 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.401 4.859 -5.940 1.00 0.55 H new ATOM 30 N VAL A 30 -4.222 1.841 -3.721 1.00 0.27 N ATOM 31 CA VAL A 30 -3.609 1.641 -2.413 1.00 0.21 C ATOM 32 C VAL A 30 -2.255 2.341 -2.360 1.00 0.22 C ATOM 33 O VAL A 30 -1.561 2.438 -3.373 1.00 0.33 O ATOM 34 CB VAL A 30 -3.428 0.143 -2.076 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.742 -0.607 -2.214 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.359 -0.489 -2.947 1.00 0.24 C ATOM 0 H VAL A 30 -4.104 1.062 -4.369 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.282 2.070 -1.671 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.102 0.074 -1.038 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.588 -1.658 -1.972 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.477 -0.181 -1.531 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.105 -0.520 -3.238 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.254 -1.542 -2.687 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.644 -0.400 -3.995 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.409 0.021 -2.785 1.00 0.24 H new ATOM 46 N GLU A 31 -1.881 2.824 -1.187 1.00 0.15 N ATOM 47 CA GLU A 31 -0.654 3.586 -1.042 1.00 0.18 C ATOM 48 C GLU A 31 0.283 2.923 -0.043 1.00 0.11 C ATOM 49 O GLU A 31 -0.064 2.720 1.120 1.00 0.16 O ATOM 50 CB GLU A 31 -0.982 5.004 -0.592 1.00 0.30 C ATOM 51 CG GLU A 31 0.203 5.958 -0.601 1.00 1.31 C ATOM 52 CD GLU A 31 -0.164 7.340 -0.093 1.00 1.37 C ATOM 53 OE1 GLU A 31 -1.314 7.774 -0.308 1.00 1.60 O ATOM 54 OE2 GLU A 31 0.692 7.999 0.535 1.00 1.74 O ATOM 0 H GLU A 31 -2.409 2.702 -0.323 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.150 3.620 -2.008 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.761 5.406 -1.240 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -1.394 4.966 0.416 1.00 0.30 H new ATOM 0 HG2 GLU A 31 1.002 5.547 0.016 1.00 1.31 H new ATOM 0 HG3 GLU A 31 0.594 6.038 -1.615 1.00 1.31 H new ATOM 61 N TYR A 32 1.467 2.592 -0.509 1.00 0.15 N ATOM 62 CA TYR A 32 2.478 1.963 0.328 1.00 0.14 C ATOM 63 C TYR A 32 3.647 2.910 0.534 1.00 0.15 C ATOM 64 O TYR A 32 4.041 3.626 -0.387 1.00 0.18 O ATOM 65 CB TYR A 32 2.978 0.660 -0.299 1.00 0.18 C ATOM 66 CG TYR A 32 1.982 -0.477 -0.259 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.890 -1.301 0.853 1.00 0.17 C ATOM 68 CD2 TYR A 32 1.144 -0.734 -1.337 1.00 0.20 C ATOM 69 CE1 TYR A 32 0.989 -2.348 0.894 1.00 0.19 C ATOM 70 CE2 TYR A 32 0.240 -1.779 -1.304 1.00 0.21 C ATOM 71 CZ TYR A 32 0.167 -2.584 -0.186 1.00 0.20 C ATOM 72 OH TYR A 32 -0.733 -3.623 -0.142 1.00 0.23 O ATOM 0 H TYR A 32 1.760 2.748 -1.473 1.00 0.15 H new ATOM 0 HA TYR A 32 2.022 1.732 1.291 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.250 0.852 -1.337 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.887 0.349 0.216 1.00 0.18 H new ATOM 0 HD1 TYR A 32 2.534 -1.121 1.701 1.00 0.17 H new ATOM 0 HD2 TYR A 32 1.200 -0.107 -2.215 1.00 0.20 H new ATOM 0 HE1 TYR A 32 0.930 -2.978 1.769 1.00 0.19 H new ATOM 0 HE2 TYR A 32 -0.406 -1.964 -2.149 1.00 0.21 H new ATOM 0 HH TYR A 32 -1.044 -3.825 -1.049 1.00 0.23 H new ATOM 82 N ALA A 33 4.192 2.917 1.738 1.00 0.14 N ATOM 83 CA ALA A 33 5.329 3.763 2.054 1.00 0.15 C ATOM 84 C ALA A 33 6.491 2.925 2.564 1.00 0.25 C ATOM 85 O ALA A 33 6.375 2.246 3.585 1.00 0.35 O ATOM 86 CB ALA A 33 4.934 4.815 3.075 1.00 0.18 C ATOM 0 H ALA A 33 3.864 2.344 2.515 1.00 0.14 H new ATOM 0 HA ALA A 33 5.650 4.270 1.144 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.796 5.442 3.303 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.133 5.433 2.670 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.590 4.326 3.986 1.00 0.18 H new ATOM 92 N CYS A 34 7.605 2.963 1.853 1.00 0.28 N ATOM 93 CA CYS A 34 8.768 2.172 2.218 1.00 0.42 C ATOM 94 C CYS A 34 9.607 2.905 3.255 1.00 0.43 C ATOM 95 O CYS A 34 9.483 4.120 3.426 1.00 0.44 O ATOM 96 CB CYS A 34 9.610 1.882 0.974 1.00 0.49 C ATOM 97 SG CYS A 34 10.246 3.365 0.160 1.00 1.55 S ATOM 0 H CYS A 34 7.729 3.535 1.017 1.00 0.28 H new ATOM 0 HA CYS A 34 8.429 1.230 2.649 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.449 1.245 1.255 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.007 1.319 0.262 1.00 0.49 H new ATOM 0 HG CYS A 34 9.291 4.239 0.041 1.00 1.55 H new ATOM 102 N GLU A 35 10.461 2.162 3.950 1.00 0.57 N ATOM 103 CA GLU A 35 11.349 2.748 4.945 1.00 0.65 C ATOM 104 C GLU A 35 12.491 3.509 4.275 1.00 0.62 C ATOM 105 O GLU A 35 13.354 4.078 4.948 1.00 0.72 O ATOM 106 CB GLU A 35 11.870 1.666 5.902 1.00 0.85 C ATOM 107 CG GLU A 35 12.469 0.446 5.220 1.00 0.89 C ATOM 108 CD GLU A 35 13.943 0.601 4.906 1.00 1.21 C ATOM 109 OE1 GLU A 35 14.775 0.290 5.783 1.00 1.46 O ATOM 110 OE2 GLU A 35 14.282 1.033 3.786 1.00 1.99 O ATOM 0 H GLU A 35 10.557 1.152 3.842 1.00 0.57 H new ATOM 0 HA GLU A 35 10.783 3.469 5.536 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.625 2.109 6.552 1.00 0.85 H new ATOM 0 HB3 GLU A 35 11.049 1.341 6.542 1.00 0.85 H new ATOM 0 HG2 GLU A 35 12.330 -0.425 5.861 1.00 0.89 H new ATOM 0 HG3 GLU A 35 11.926 0.251 4.295 1.00 0.89 H new ATOM 117 N LYS A 36 12.484 3.513 2.943 1.00 0.56 N ATOM 118 CA LYS A 36 13.383 4.351 2.163 1.00 0.66 C ATOM 119 C LYS A 36 12.885 5.788 2.198 1.00 0.64 C ATOM 120 O LYS A 36 13.641 6.733 1.963 1.00 0.85 O ATOM 121 CB LYS A 36 13.447 3.867 0.714 1.00 0.74 C ATOM 122 CG LYS A 36 14.118 2.519 0.527 1.00 1.12 C ATOM 123 CD LYS A 36 15.616 2.605 0.757 1.00 1.10 C ATOM 124 CE LYS A 36 16.324 1.378 0.216 1.00 1.30 C ATOM 125 NZ LYS A 36 17.799 1.455 0.392 1.00 1.74 N ATOM 0 H LYS A 36 11.858 2.938 2.380 1.00 0.56 H new ATOM 0 HA LYS A 36 14.383 4.293 2.593 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.433 3.811 0.318 1.00 0.74 H new ATOM 0 HB3 LYS A 36 13.981 4.609 0.120 1.00 0.74 H new ATOM 0 HG2 LYS A 36 13.684 1.797 1.218 1.00 1.12 H new ATOM 0 HG3 LYS A 36 13.924 2.152 -0.481 1.00 1.12 H new ATOM 0 HD2 LYS A 36 16.010 3.499 0.273 1.00 1.10 H new ATOM 0 HD3 LYS A 36 15.818 2.704 1.824 1.00 1.10 H new ATOM 0 HE2 LYS A 36 15.946 0.490 0.722 1.00 1.30 H new ATOM 0 HE3 LYS A 36 16.092 1.264 -0.843 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 18.240 0.595 0.008 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 18.166 2.287 -0.112 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 18.024 1.537 1.404 1.00 1.74 H new ATOM 139 N GLY A 37 11.598 5.935 2.487 1.00 0.50 N ATOM 140 CA GLY A 37 10.995 7.245 2.577 1.00 0.59 C ATOM 141 C GLY A 37 10.134 7.564 1.376 1.00 0.46 C ATOM 142 O GLY A 37 9.623 8.677 1.250 1.00 0.62 O ATOM 0 H GLY A 37 10.958 5.160 2.662 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.389 7.302 3.481 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.778 7.997 2.670 1.00 0.59 H new ATOM 146 N HIS A 38 9.969 6.593 0.487 1.00 0.30 N ATOM 147 CA HIS A 38 9.202 6.812 -0.726 1.00 0.33 C ATOM 148 C HIS A 38 7.822 6.167 -0.616 1.00 0.28 C ATOM 149 O HIS A 38 7.663 5.109 -0.008 1.00 0.40 O ATOM 150 CB HIS A 38 9.960 6.250 -1.931 1.00 0.53 C ATOM 151 CG HIS A 38 9.516 6.821 -3.242 1.00 1.15 C ATOM 152 ND1 HIS A 38 9.944 8.058 -3.667 1.00 1.74 N ATOM 153 CD2 HIS A 38 8.698 6.291 -4.181 1.00 2.06 C ATOM 154 CE1 HIS A 38 9.381 8.248 -4.852 1.00 2.22 C ATOM 155 NE2 HIS A 38 8.619 7.205 -5.202 1.00 2.52 N ATOM 0 H HIS A 38 10.354 5.654 0.584 1.00 0.30 H new ATOM 0 HA HIS A 38 9.065 7.885 -0.863 1.00 0.33 H new ATOM 0 HB2 HIS A 38 11.025 6.445 -1.802 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.834 5.168 -1.955 1.00 0.53 H new ATOM 0 HD2 HIS A 38 8.202 5.333 -4.136 1.00 2.06 H new ATOM 0 HE1 HIS A 38 9.520 9.131 -5.458 1.00 2.22 H new ATOM 0 HE2 HIS A 38 8.082 7.108 -6.064 1.00 2.52 H new ATOM 163 N ARG A 39 6.822 6.821 -1.186 1.00 0.22 N ATOM 164 CA ARG A 39 5.478 6.268 -1.226 1.00 0.18 C ATOM 165 C ARG A 39 5.089 5.957 -2.661 1.00 0.20 C ATOM 166 O ARG A 39 5.452 6.688 -3.586 1.00 0.31 O ATOM 167 CB ARG A 39 4.460 7.234 -0.630 1.00 0.21 C ATOM 168 CG ARG A 39 4.713 7.583 0.825 1.00 0.23 C ATOM 169 CD ARG A 39 3.609 8.468 1.371 1.00 0.36 C ATOM 170 NE ARG A 39 3.698 8.651 2.817 1.00 0.88 N ATOM 171 CZ ARG A 39 2.636 8.670 3.625 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.415 8.483 3.130 1.00 1.52 N ATOM 173 NH2 ARG A 39 2.797 8.862 4.925 1.00 1.99 N ATOM 0 H ARG A 39 6.916 7.736 -1.627 1.00 0.22 H new ATOM 0 HA ARG A 39 5.477 5.354 -0.632 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.459 8.152 -1.218 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.465 6.797 -0.720 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.778 6.669 1.416 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.672 8.092 0.919 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.654 9.441 0.882 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.642 8.031 1.123 1.00 0.36 H new ATOM 0 HE ARG A 39 4.622 8.771 3.232 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.289 8.325 2.130 1.00 1.52 H new ATOM 0 HH12 ARG A 39 0.605 8.498 3.750 1.00 1.52 H new ATOM 0 HH21 ARG A 39 3.733 8.995 5.309 1.00 1.99 H new ATOM 0 HH22 ARG A 39 1.985 8.877 5.543 1.00 1.99 H new ATOM 187 N PHE A 40 4.342 4.889 -2.843 1.00 0.15 N ATOM 188 CA PHE A 40 3.913 4.470 -4.168 1.00 0.16 C ATOM 189 C PHE A 40 2.519 3.870 -4.115 1.00 0.14 C ATOM 190 O PHE A 40 2.098 3.347 -3.082 1.00 0.13 O ATOM 191 CB PHE A 40 4.905 3.468 -4.779 1.00 0.17 C ATOM 192 CG PHE A 40 5.150 2.232 -3.953 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.002 2.264 -2.859 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.539 1.033 -4.283 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.237 1.127 -2.111 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.771 -0.108 -3.540 1.00 0.18 C ATOM 197 CZ PHE A 40 5.621 -0.060 -2.454 1.00 0.17 C ATOM 0 H PHE A 40 4.015 4.288 -2.086 1.00 0.15 H new ATOM 0 HA PHE A 40 3.887 5.353 -4.806 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.535 3.165 -5.759 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.857 3.974 -4.940 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.488 3.190 -2.589 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.873 0.990 -5.132 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.901 1.166 -1.260 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.288 -1.036 -3.808 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.804 -0.951 -1.872 1.00 0.17 H new ATOM 207 N GLU A 41 1.809 3.953 -5.227 1.00 0.15 N ATOM 208 CA GLU A 41 0.458 3.433 -5.309 1.00 0.15 C ATOM 209 C GLU A 41 0.415 2.213 -6.216 1.00 0.15 C ATOM 210 O GLU A 41 1.131 2.147 -7.214 1.00 0.22 O ATOM 211 CB GLU A 41 -0.502 4.512 -5.821 1.00 0.26 C ATOM 212 CG GLU A 41 -0.094 5.108 -7.158 1.00 1.02 C ATOM 213 CD GLU A 41 -1.055 6.173 -7.633 1.00 0.91 C ATOM 214 OE1 GLU A 41 -0.982 7.313 -7.128 1.00 1.11 O ATOM 215 OE2 GLU A 41 -1.894 5.879 -8.512 1.00 1.38 O ATOM 0 H GLU A 41 2.150 4.378 -6.089 1.00 0.15 H new ATOM 0 HA GLU A 41 0.141 3.135 -4.310 1.00 0.15 H new ATOM 0 HB2 GLU A 41 -1.500 4.084 -5.914 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -0.565 5.310 -5.081 1.00 0.26 H new ATOM 0 HG2 GLU A 41 0.905 5.536 -7.072 1.00 1.02 H new ATOM 0 HG3 GLU A 41 -0.038 4.315 -7.904 1.00 1.02 H new ATOM 222 N MET A 42 -0.414 1.248 -5.858 1.00 0.16 N ATOM 223 CA MET A 42 -0.561 0.033 -6.646 1.00 0.25 C ATOM 224 C MET A 42 -2.034 -0.340 -6.750 1.00 0.22 C ATOM 225 O MET A 42 -2.826 0.005 -5.874 1.00 0.19 O ATOM 226 CB MET A 42 0.239 -1.122 -6.026 1.00 0.36 C ATOM 227 CG MET A 42 1.748 -0.923 -6.091 1.00 0.45 C ATOM 228 SD MET A 42 2.672 -2.431 -5.735 1.00 0.41 S ATOM 229 CE MET A 42 2.062 -2.832 -4.102 1.00 0.62 C ATOM 0 H MET A 42 -0.999 1.281 -5.023 1.00 0.16 H new ATOM 0 HA MET A 42 -0.167 0.218 -7.646 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.059 -1.241 -4.984 1.00 0.36 H new ATOM 0 HB3 MET A 42 -0.019 -2.048 -6.539 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.019 -0.563 -7.083 1.00 0.45 H new ATOM 0 HG3 MET A 42 2.038 -0.149 -5.380 1.00 0.45 H new ATOM 0 HE1 MET A 42 2.880 -2.774 -3.384 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.282 -2.125 -3.821 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.652 -3.842 -4.105 1.00 0.62 H new ATOM 239 N PRO A 43 -2.431 -1.016 -7.834 1.00 0.29 N ATOM 240 CA PRO A 43 -3.818 -1.425 -8.026 1.00 0.30 C ATOM 241 C PRO A 43 -4.177 -2.682 -7.234 1.00 0.25 C ATOM 242 O PRO A 43 -3.544 -3.729 -7.381 1.00 0.30 O ATOM 243 CB PRO A 43 -3.893 -1.694 -9.530 1.00 0.43 C ATOM 244 CG PRO A 43 -2.513 -2.116 -9.911 1.00 0.54 C ATOM 245 CD PRO A 43 -1.572 -1.412 -8.967 1.00 0.41 C ATOM 0 HA PRO A 43 -4.520 -0.669 -7.675 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.621 -2.472 -9.757 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -4.199 -0.802 -10.077 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -2.403 -3.198 -9.833 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -2.297 -1.848 -10.945 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.764 -2.069 -8.645 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -1.109 -0.545 -9.438 1.00 0.41 H new ATOM 253 N PHE A 44 -5.189 -2.562 -6.392 1.00 0.23 N ATOM 254 CA PHE A 44 -5.729 -3.688 -5.645 1.00 0.21 C ATOM 255 C PHE A 44 -7.234 -3.730 -5.819 1.00 0.23 C ATOM 256 O PHE A 44 -7.795 -2.973 -6.608 1.00 0.24 O ATOM 257 CB PHE A 44 -5.383 -3.597 -4.153 1.00 0.22 C ATOM 258 CG PHE A 44 -4.098 -4.284 -3.781 1.00 0.27 C ATOM 259 CD1 PHE A 44 -2.885 -3.625 -3.875 1.00 0.29 C ATOM 260 CD2 PHE A 44 -4.110 -5.596 -3.337 1.00 0.33 C ATOM 261 CE1 PHE A 44 -1.707 -4.260 -3.532 1.00 0.36 C ATOM 262 CE2 PHE A 44 -2.936 -6.236 -2.992 1.00 0.39 C ATOM 263 CZ PHE A 44 -1.733 -5.567 -3.091 1.00 0.40 C ATOM 0 H PHE A 44 -5.662 -1.678 -6.206 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.280 -4.601 -6.035 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.317 -2.547 -3.869 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.197 -4.033 -3.574 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -2.859 -2.602 -4.221 1.00 0.29 H new ATOM 0 HD2 PHE A 44 -5.049 -6.125 -3.260 1.00 0.33 H new ATOM 0 HE1 PHE A 44 -0.767 -3.734 -3.609 1.00 0.36 H new ATOM 0 HE2 PHE A 44 -2.959 -7.259 -2.645 1.00 0.39 H new ATOM 0 HZ PHE A 44 -0.813 -6.066 -2.824 1.00 0.40 H new ATOM 273 N SER A 45 -7.880 -4.645 -5.134 1.00 0.27 N ATOM 274 CA SER A 45 -9.323 -4.672 -5.104 1.00 0.33 C ATOM 275 C SER A 45 -9.821 -3.716 -4.032 1.00 0.33 C ATOM 276 O SER A 45 -9.277 -3.666 -2.929 1.00 0.32 O ATOM 277 CB SER A 45 -9.813 -6.080 -4.813 1.00 0.38 C ATOM 278 OG SER A 45 -11.220 -6.186 -4.956 1.00 1.37 O ATOM 0 H SER A 45 -7.429 -5.380 -4.590 1.00 0.27 H new ATOM 0 HA SER A 45 -9.710 -4.362 -6.075 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.325 -6.782 -5.489 1.00 0.38 H new ATOM 0 HB3 SER A 45 -9.528 -6.362 -3.800 1.00 0.38 H new ATOM 0 HG SER A 45 -11.500 -7.105 -4.763 1.00 1.37 H new ATOM 284 N VAL A 46 -10.864 -2.972 -4.352 1.00 0.40 N ATOM 285 CA VAL A 46 -11.380 -1.958 -3.451 1.00 0.47 C ATOM 286 C VAL A 46 -12.274 -2.590 -2.385 1.00 0.47 C ATOM 287 O VAL A 46 -12.717 -1.927 -1.447 1.00 0.59 O ATOM 288 CB VAL A 46 -12.139 -0.872 -4.245 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.537 -1.331 -4.631 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.182 0.443 -3.483 1.00 0.91 C ATOM 0 H VAL A 46 -11.372 -3.052 -5.233 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.542 -1.482 -2.942 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.586 -0.702 -5.169 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.039 -0.540 -5.188 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.468 -2.224 -5.252 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.107 -1.558 -3.730 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -12.723 1.186 -4.069 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -12.688 0.294 -2.529 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.165 0.793 -3.303 1.00 0.91 H new ATOM 300 N GLU A 47 -12.514 -3.886 -2.534 1.00 0.39 N ATOM 301 CA GLU A 47 -13.302 -4.642 -1.571 1.00 0.47 C ATOM 302 C GLU A 47 -12.429 -5.655 -0.843 1.00 0.42 C ATOM 303 O GLU A 47 -12.933 -6.562 -0.177 1.00 0.54 O ATOM 304 CB GLU A 47 -14.445 -5.363 -2.280 1.00 0.60 C ATOM 305 CG GLU A 47 -15.461 -4.426 -2.903 1.00 0.70 C ATOM 306 CD GLU A 47 -16.505 -5.166 -3.705 1.00 0.90 C ATOM 307 OE1 GLU A 47 -17.535 -5.564 -3.126 1.00 1.25 O ATOM 308 OE2 GLU A 47 -16.294 -5.362 -4.920 1.00 0.81 O ATOM 0 H GLU A 47 -12.171 -4.439 -3.319 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.714 -3.945 -0.841 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.031 -6.005 -3.057 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -14.952 -6.012 -1.566 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.950 -3.850 -2.118 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -14.947 -3.714 -3.549 1.00 0.70 H new ATOM 315 N ALA A 48 -11.120 -5.498 -0.972 1.00 0.32 N ATOM 316 CA ALA A 48 -10.177 -6.422 -0.366 1.00 0.32 C ATOM 317 C ALA A 48 -9.640 -5.864 0.939 1.00 0.29 C ATOM 318 O ALA A 48 -9.723 -4.663 1.199 1.00 0.35 O ATOM 319 CB ALA A 48 -9.029 -6.713 -1.324 1.00 0.34 C ATOM 0 H ALA A 48 -10.687 -4.736 -1.493 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.702 -7.353 -0.153 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.331 -7.407 -0.855 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.422 -7.156 -2.239 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.511 -5.784 -1.564 1.00 0.34 H new ATOM 325 N GLU A 49 -9.111 -6.745 1.769 1.00 0.29 N ATOM 326 CA GLU A 49 -8.446 -6.335 2.988 1.00 0.31 C ATOM 327 C GLU A 49 -6.983 -6.058 2.677 1.00 0.29 C ATOM 328 O GLU A 49 -6.147 -6.963 2.716 1.00 0.53 O ATOM 329 CB GLU A 49 -8.573 -7.416 4.060 1.00 0.45 C ATOM 330 CG GLU A 49 -8.175 -6.943 5.446 1.00 1.34 C ATOM 331 CD GLU A 49 -9.129 -5.905 5.999 1.00 1.86 C ATOM 332 OE1 GLU A 49 -9.001 -4.714 5.642 1.00 2.59 O ATOM 333 OE2 GLU A 49 -10.010 -6.274 6.798 1.00 2.15 O ATOM 0 H GLU A 49 -9.131 -7.754 1.618 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.915 -5.430 3.374 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -9.604 -7.770 4.087 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.951 -8.267 3.782 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -8.140 -7.797 6.122 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -7.169 -6.525 5.409 1.00 1.34 H new ATOM 340 N ILE A 50 -6.690 -4.805 2.358 1.00 0.17 N ATOM 341 CA ILE A 50 -5.367 -4.409 1.886 1.00 0.17 C ATOM 342 C ILE A 50 -4.289 -4.759 2.913 1.00 0.15 C ATOM 343 O ILE A 50 -4.348 -4.313 4.063 1.00 0.15 O ATOM 344 CB ILE A 50 -5.314 -2.893 1.584 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.543 -2.457 0.775 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.038 -2.543 0.831 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.724 -3.209 -0.529 1.00 0.36 C ATOM 0 H ILE A 50 -7.358 -4.036 2.418 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.174 -4.961 0.966 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.317 -2.358 2.533 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.435 -2.593 1.387 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.464 -1.391 0.560 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.018 -1.472 0.627 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.173 -2.813 1.436 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -4.009 -3.092 -0.110 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.614 -2.842 -1.040 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.851 -3.053 -1.163 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.837 -4.273 -0.323 1.00 0.36 H new ATOM 359 N PRO A 51 -3.307 -5.590 2.508 1.00 0.17 N ATOM 360 CA PRO A 51 -2.202 -6.018 3.375 1.00 0.19 C ATOM 361 C PRO A 51 -1.485 -4.836 4.022 1.00 0.16 C ATOM 362 O PRO A 51 -1.088 -3.902 3.328 1.00 0.16 O ATOM 363 CB PRO A 51 -1.256 -6.742 2.415 1.00 0.27 C ATOM 364 CG PRO A 51 -2.127 -7.214 1.307 1.00 0.37 C ATOM 365 CD PRO A 51 -3.207 -6.182 1.159 1.00 0.23 C ATOM 0 HA PRO A 51 -2.552 -6.636 4.202 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.477 -6.074 2.048 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.755 -7.576 2.907 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.559 -7.319 0.383 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.551 -8.192 1.534 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.947 -5.433 0.411 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -4.150 -6.630 0.847 1.00 0.23 H new ATOM 373 N PRO A 52 -1.305 -4.867 5.359 1.00 0.17 N ATOM 374 CA PRO A 52 -0.700 -3.760 6.115 1.00 0.16 C ATOM 375 C PRO A 52 0.761 -3.509 5.745 1.00 0.15 C ATOM 376 O PRO A 52 1.318 -2.457 6.061 1.00 0.16 O ATOM 377 CB PRO A 52 -0.800 -4.210 7.578 1.00 0.22 C ATOM 378 CG PRO A 52 -1.794 -5.319 7.584 1.00 0.24 C ATOM 379 CD PRO A 52 -1.681 -5.982 6.243 1.00 0.23 C ATOM 0 HA PRO A 52 -1.211 -2.821 5.904 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.167 -4.547 7.952 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.122 -3.390 8.220 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.586 -6.025 8.387 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.802 -4.939 7.748 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -0.928 -6.770 6.243 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.622 -6.441 5.938 1.00 0.23 H new ATOM 387 N GLU A 53 1.385 -4.482 5.103 1.00 0.16 N ATOM 388 CA GLU A 53 2.745 -4.323 4.613 1.00 0.14 C ATOM 389 C GLU A 53 2.927 -5.076 3.301 1.00 0.14 C ATOM 390 O GLU A 53 2.280 -6.099 3.063 1.00 0.19 O ATOM 391 CB GLU A 53 3.779 -4.795 5.649 1.00 0.19 C ATOM 392 CG GLU A 53 3.682 -6.268 6.025 1.00 0.43 C ATOM 393 CD GLU A 53 2.503 -6.577 6.924 1.00 0.86 C ATOM 394 OE1 GLU A 53 2.621 -6.381 8.151 1.00 1.09 O ATOM 395 OE2 GLU A 53 1.458 -7.025 6.414 1.00 1.74 O ATOM 0 H GLU A 53 0.971 -5.393 4.908 1.00 0.16 H new ATOM 0 HA GLU A 53 2.912 -3.260 4.439 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.778 -4.599 5.259 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.666 -4.196 6.553 1.00 0.19 H new ATOM 0 HG2 GLU A 53 3.604 -6.864 5.116 1.00 0.43 H new ATOM 0 HG3 GLU A 53 4.602 -6.570 6.526 1.00 0.43 H new ATOM 402 N TRP A 54 3.796 -4.551 2.455 1.00 0.13 N ATOM 403 CA TRP A 54 4.085 -5.149 1.164 1.00 0.13 C ATOM 404 C TRP A 54 5.552 -4.906 0.829 1.00 0.13 C ATOM 405 O TRP A 54 6.174 -4.013 1.396 1.00 0.15 O ATOM 406 CB TRP A 54 3.189 -4.525 0.093 1.00 0.19 C ATOM 407 CG TRP A 54 3.087 -5.318 -1.178 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.874 -5.201 -2.289 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.129 -6.340 -1.472 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.465 -6.092 -3.250 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.395 -6.800 -2.775 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.072 -6.912 -0.760 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.645 -7.803 -3.379 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.328 -7.908 -1.363 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.617 -8.344 -2.660 1.00 0.92 C ATOM 0 H TRP A 54 4.321 -3.697 2.644 1.00 0.13 H new ATOM 0 HA TRP A 54 3.891 -6.221 1.198 1.00 0.13 H new ATOM 0 HB2 TRP A 54 2.189 -4.395 0.506 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.567 -3.531 -0.144 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.697 -4.509 -2.395 1.00 1.09 H new ATOM 0 HE1 TRP A 54 3.890 -6.208 -4.170 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.841 -6.582 0.242 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 1.867 -8.142 -4.380 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.492 -8.358 -0.823 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.015 -9.124 -3.102 1.00 0.92 H new ATOM 426 N GLU A 55 6.109 -5.703 -0.065 1.00 0.16 N ATOM 427 CA GLU A 55 7.482 -5.495 -0.505 1.00 0.20 C ATOM 428 C GLU A 55 7.589 -4.194 -1.307 1.00 0.21 C ATOM 429 O GLU A 55 6.683 -3.843 -2.064 1.00 0.22 O ATOM 430 CB GLU A 55 7.955 -6.686 -1.344 1.00 0.27 C ATOM 431 CG GLU A 55 9.369 -6.533 -1.880 1.00 0.35 C ATOM 432 CD GLU A 55 9.811 -7.717 -2.713 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.328 -7.861 -3.857 1.00 0.67 O ATOM 434 OE2 GLU A 55 10.644 -8.511 -2.231 1.00 0.65 O ATOM 0 H GLU A 55 5.638 -6.496 -0.500 1.00 0.16 H new ATOM 0 HA GLU A 55 8.125 -5.414 0.372 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.902 -7.590 -0.738 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.271 -6.823 -2.182 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.428 -5.627 -2.484 1.00 0.35 H new ATOM 0 HG3 GLU A 55 10.058 -6.405 -1.045 1.00 0.35 H new ATOM 441 N CYS A 56 8.690 -3.482 -1.127 1.00 0.22 N ATOM 442 CA CYS A 56 8.919 -2.225 -1.826 1.00 0.23 C ATOM 443 C CYS A 56 9.354 -2.481 -3.262 1.00 0.23 C ATOM 444 O CYS A 56 10.460 -2.960 -3.513 1.00 0.26 O ATOM 445 CB CYS A 56 9.973 -1.392 -1.091 1.00 0.25 C ATOM 446 SG CYS A 56 10.678 -0.036 -2.062 1.00 0.31 S ATOM 0 H CYS A 56 9.445 -3.755 -0.498 1.00 0.22 H new ATOM 0 HA CYS A 56 7.983 -1.667 -1.845 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.525 -0.979 -0.187 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.781 -2.051 -0.773 1.00 0.25 H new ATOM 0 HG CYS A 56 11.683 0.481 -1.420 1.00 0.31 H new ATOM 451 N LYS A 57 8.464 -2.181 -4.198 1.00 0.25 N ATOM 452 CA LYS A 57 8.757 -2.329 -5.620 1.00 0.28 C ATOM 453 C LYS A 57 9.671 -1.213 -6.117 1.00 0.24 C ATOM 454 O LYS A 57 10.249 -1.311 -7.197 1.00 0.30 O ATOM 455 CB LYS A 57 7.461 -2.336 -6.441 1.00 0.38 C ATOM 456 CG LYS A 57 6.822 -3.712 -6.641 1.00 0.49 C ATOM 457 CD LYS A 57 6.374 -4.359 -5.336 1.00 0.77 C ATOM 458 CE LYS A 57 7.483 -5.187 -4.696 1.00 0.60 C ATOM 459 NZ LYS A 57 7.875 -6.348 -5.539 1.00 0.82 N ATOM 0 H LYS A 57 7.527 -1.831 -3.998 1.00 0.25 H new ATOM 0 HA LYS A 57 9.270 -3.282 -5.751 1.00 0.28 H new ATOM 0 HB2 LYS A 57 6.737 -1.685 -5.952 1.00 0.38 H new ATOM 0 HB3 LYS A 57 7.668 -1.904 -7.420 1.00 0.38 H new ATOM 0 HG2 LYS A 57 5.963 -3.614 -7.305 1.00 0.49 H new ATOM 0 HG3 LYS A 57 7.536 -4.368 -7.139 1.00 0.49 H new ATOM 0 HD2 LYS A 57 6.052 -3.585 -4.640 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.510 -4.996 -5.526 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.354 -4.554 -4.525 1.00 0.60 H new ATOM 0 HE3 LYS A 57 7.151 -5.544 -3.721 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.253 -7.104 -4.934 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 7.043 -6.700 -6.054 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 8.604 -6.052 -6.220 1.00 0.82 H new ATOM 473 N VAL A 58 9.811 -0.161 -5.319 1.00 0.25 N ATOM 474 CA VAL A 58 10.518 1.033 -5.759 1.00 0.23 C ATOM 475 C VAL A 58 12.030 0.876 -5.652 1.00 0.22 C ATOM 476 O VAL A 58 12.741 0.954 -6.656 1.00 0.25 O ATOM 477 CB VAL A 58 10.079 2.275 -4.955 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.848 3.513 -5.398 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.585 2.497 -5.103 1.00 0.33 C ATOM 0 H VAL A 58 9.446 -0.111 -4.368 1.00 0.25 H new ATOM 0 HA VAL A 58 10.257 1.172 -6.808 1.00 0.23 H new ATOM 0 HB VAL A 58 10.305 2.097 -3.904 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.519 4.373 -4.815 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.915 3.354 -5.240 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.661 3.698 -6.456 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.289 3.376 -4.531 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.342 2.650 -6.155 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.049 1.624 -4.730 1.00 0.33 H new ATOM 489 N CYS A 59 12.527 0.639 -4.449 1.00 0.24 N ATOM 490 CA CYS A 59 13.963 0.637 -4.237 1.00 0.30 C ATOM 491 C CYS A 59 14.451 -0.662 -3.602 1.00 0.30 C ATOM 492 O CYS A 59 15.471 -1.217 -4.015 1.00 0.38 O ATOM 493 CB CYS A 59 14.368 1.848 -3.389 1.00 0.39 C ATOM 494 SG CYS A 59 16.155 2.033 -3.164 1.00 0.50 S ATOM 0 H CYS A 59 11.967 0.449 -3.618 1.00 0.24 H new ATOM 0 HA CYS A 59 14.443 0.708 -5.213 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.977 2.752 -3.856 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.897 1.766 -2.410 1.00 0.39 H new ATOM 0 HG CYS A 59 16.386 2.805 -2.144 1.00 0.50 H new ATOM 499 N GLY A 60 13.723 -1.160 -2.615 1.00 0.28 N ATOM 500 CA GLY A 60 14.153 -2.362 -1.934 1.00 0.36 C ATOM 501 C GLY A 60 14.013 -2.251 -0.432 1.00 0.39 C ATOM 502 O GLY A 60 14.920 -1.767 0.250 1.00 0.59 O ATOM 0 H GLY A 60 12.849 -0.757 -2.276 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.566 -3.209 -2.290 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.193 -2.567 -2.186 1.00 0.36 H new ATOM 506 N ALA A 61 12.876 -2.699 0.076 1.00 0.30 N ATOM 507 CA ALA A 61 12.565 -2.615 1.496 1.00 0.31 C ATOM 508 C ALA A 61 11.208 -3.239 1.764 1.00 0.28 C ATOM 509 O ALA A 61 10.567 -3.764 0.851 1.00 0.32 O ATOM 510 CB ALA A 61 12.555 -1.162 1.951 1.00 0.33 C ATOM 0 H ALA A 61 12.141 -3.132 -0.484 1.00 0.30 H new ATOM 0 HA ALA A 61 13.330 -3.156 2.053 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.321 -1.115 3.015 1.00 0.33 H new ATOM 0 HB2 ALA A 61 13.535 -0.719 1.775 1.00 0.33 H new ATOM 0 HB3 ALA A 61 11.801 -0.610 1.389 1.00 0.33 H new ATOM 516 N GLN A 62 10.774 -3.191 3.011 1.00 0.27 N ATOM 517 CA GLN A 62 9.407 -3.529 3.341 1.00 0.27 C ATOM 518 C GLN A 62 8.605 -2.245 3.460 1.00 0.27 C ATOM 519 O GLN A 62 8.959 -1.352 4.230 1.00 0.52 O ATOM 520 CB GLN A 62 9.320 -4.335 4.639 1.00 0.30 C ATOM 521 CG GLN A 62 7.893 -4.723 5.002 1.00 0.37 C ATOM 522 CD GLN A 62 7.821 -5.618 6.220 1.00 0.42 C ATOM 523 OE1 GLN A 62 7.871 -6.843 6.108 1.00 0.82 O ATOM 524 NE2 GLN A 62 7.696 -5.016 7.390 1.00 1.34 N ATOM 0 H GLN A 62 11.350 -2.921 3.809 1.00 0.27 H new ATOM 0 HA GLN A 62 8.998 -4.156 2.549 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.923 -5.238 4.541 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.750 -3.751 5.453 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.311 -3.820 5.186 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.433 -5.232 4.155 1.00 0.37 H new ATOM 0 HE21 GLN A 62 7.659 -3.998 7.438 1.00 1.34 H new ATOM 0 HE22 GLN A 62 7.637 -5.570 8.245 1.00 1.34 H new ATOM 533 N ALA A 63 7.548 -2.147 2.681 1.00 0.15 N ATOM 534 CA ALA A 63 6.745 -0.944 2.641 1.00 0.14 C ATOM 535 C ALA A 63 5.466 -1.122 3.440 1.00 0.14 C ATOM 536 O ALA A 63 4.742 -2.100 3.263 1.00 0.22 O ATOM 537 CB ALA A 63 6.430 -0.569 1.201 1.00 0.18 C ATOM 0 H ALA A 63 7.224 -2.891 2.064 1.00 0.15 H new ATOM 0 HA ALA A 63 7.316 -0.134 3.095 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.825 0.338 1.185 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.359 -0.395 0.659 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.879 -1.381 0.726 1.00 0.18 H new ATOM 543 N LEU A 64 5.201 -0.180 4.324 1.00 0.12 N ATOM 544 CA LEU A 64 3.998 -0.214 5.128 1.00 0.13 C ATOM 545 C LEU A 64 2.840 0.399 4.362 1.00 0.12 C ATOM 546 O LEU A 64 2.987 1.429 3.703 1.00 0.13 O ATOM 547 CB LEU A 64 4.204 0.524 6.453 1.00 0.17 C ATOM 548 CG LEU A 64 5.203 -0.126 7.413 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.326 0.694 8.688 1.00 0.27 C ATOM 550 CD2 LEU A 64 4.787 -1.554 7.737 1.00 0.25 C ATOM 0 H LEU A 64 5.806 0.621 4.503 1.00 0.12 H new ATOM 0 HA LEU A 64 3.766 -1.255 5.351 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.540 1.538 6.237 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.241 0.607 6.957 1.00 0.17 H new ATOM 0 HG LEU A 64 6.177 -0.156 6.925 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.040 0.218 9.360 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.672 1.698 8.443 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.354 0.755 9.177 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.511 -1.998 8.421 1.00 0.25 H new ATOM 0 HD22 LEU A 64 3.802 -1.549 8.204 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.750 -2.139 6.818 1.00 0.25 H new ATOM 562 N LEU A 65 1.701 -0.254 4.439 1.00 0.12 N ATOM 563 CA LEU A 65 0.501 0.208 3.774 1.00 0.13 C ATOM 564 C LEU A 65 -0.123 1.327 4.593 1.00 0.15 C ATOM 565 O LEU A 65 -0.270 1.206 5.812 1.00 0.23 O ATOM 566 CB LEU A 65 -0.462 -0.977 3.605 1.00 0.18 C ATOM 567 CG LEU A 65 -1.748 -0.735 2.800 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.801 -0.042 3.641 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.467 0.068 1.543 1.00 0.26 C ATOM 0 H LEU A 65 1.580 -1.120 4.964 1.00 0.12 H new ATOM 0 HA LEU A 65 0.733 0.603 2.785 1.00 0.13 H new ATOM 0 HB2 LEU A 65 0.085 -1.790 3.128 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.747 -1.324 4.598 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.133 -1.711 2.505 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.699 0.115 3.043 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -3.044 -0.662 4.504 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.419 0.920 3.982 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.396 0.223 0.995 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.041 1.034 1.816 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -0.761 -0.475 0.915 1.00 0.26 H new ATOM 581 N VAL A 66 -0.468 2.419 3.933 1.00 0.20 N ATOM 582 CA VAL A 66 -1.062 3.554 4.613 1.00 0.31 C ATOM 583 C VAL A 66 -2.532 3.693 4.225 1.00 0.42 C ATOM 584 O VAL A 66 -2.917 3.367 3.100 1.00 0.53 O ATOM 585 CB VAL A 66 -0.305 4.874 4.304 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.195 4.697 4.496 1.00 0.91 C ATOM 587 CG2 VAL A 66 -0.603 5.370 2.901 1.00 0.72 C ATOM 0 H VAL A 66 -0.347 2.543 2.928 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.986 3.370 5.685 1.00 0.31 H new ATOM 0 HB VAL A 66 -0.659 5.626 5.009 1.00 0.39 H new ATOM 0 HG11 VAL A 66 1.703 5.635 4.274 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.398 4.410 5.528 1.00 0.91 H new ATOM 0 HG13 VAL A 66 1.559 3.919 3.824 1.00 0.91 H new ATOM 0 HG21 VAL A 66 -0.057 6.295 2.719 1.00 0.72 H new ATOM 0 HG22 VAL A 66 -0.294 4.617 2.176 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -1.673 5.554 2.800 1.00 0.72 H new ATOM 597 N ASP A 67 -3.349 4.133 5.183 1.00 0.51 N ATOM 598 CA ASP A 67 -4.771 4.409 4.946 1.00 0.67 C ATOM 599 C ASP A 67 -5.551 3.143 4.595 1.00 0.71 C ATOM 600 O ASP A 67 -6.552 3.196 3.874 1.00 0.95 O ATOM 601 CB ASP A 67 -4.947 5.446 3.834 1.00 0.86 C ATOM 602 CG ASP A 67 -4.378 6.801 4.199 1.00 1.43 C ATOM 603 OD1 ASP A 67 -4.746 7.340 5.262 1.00 1.54 O ATOM 604 OD2 ASP A 67 -3.569 7.342 3.417 1.00 1.96 O ATOM 0 H ASP A 67 -3.048 4.308 6.142 1.00 0.51 H new ATOM 0 HA ASP A 67 -5.173 4.807 5.878 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -4.461 5.085 2.927 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -6.008 5.552 3.607 1.00 0.86 H new ATOM 609 N GLY A 68 -5.108 2.012 5.126 1.00 0.70 N ATOM 610 CA GLY A 68 -5.743 0.743 4.821 1.00 0.81 C ATOM 611 C GLY A 68 -6.967 0.476 5.667 1.00 0.82 C ATOM 612 O GLY A 68 -7.018 -0.501 6.414 1.00 1.47 O ATOM 0 H GLY A 68 -4.316 1.949 5.766 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -6.026 0.728 3.768 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -5.023 -0.062 4.969 1.00 0.81 H new ATOM 616 N ASP A 69 -7.957 1.345 5.546 1.00 1.33 N ATOM 617 CA ASP A 69 -9.215 1.193 6.270 1.00 1.60 C ATOM 618 C ASP A 69 -10.028 0.043 5.683 1.00 1.44 C ATOM 619 O ASP A 69 -10.844 -0.579 6.363 1.00 2.01 O ATOM 620 CB ASP A 69 -10.010 2.500 6.198 1.00 1.97 C ATOM 621 CG ASP A 69 -11.351 2.420 6.899 1.00 2.65 C ATOM 622 OD1 ASP A 69 -11.387 2.565 8.137 1.00 3.03 O ATOM 623 OD2 ASP A 69 -12.376 2.233 6.213 1.00 3.25 O ATOM 0 H ASP A 69 -7.916 2.171 4.949 1.00 1.33 H new ATOM 0 HA ASP A 69 -9.001 0.964 7.314 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -9.421 3.301 6.644 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -10.169 2.765 5.153 1.00 1.97 H new ATOM 628 N GLY A 70 -9.771 -0.244 4.420 1.00 1.06 N ATOM 629 CA GLY A 70 -10.484 -1.287 3.717 1.00 0.95 C ATOM 630 C GLY A 70 -10.426 -1.055 2.227 1.00 0.84 C ATOM 631 O GLY A 70 -9.628 -1.680 1.533 1.00 0.97 O ATOM 0 H GLY A 70 -9.068 0.237 3.859 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -10.050 -2.258 3.957 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -11.523 -1.312 4.047 1.00 0.95 H new ATOM 635 N PRO A 71 -11.256 -0.141 1.706 1.00 0.83 N ATOM 636 CA PRO A 71 -11.168 0.290 0.313 1.00 0.85 C ATOM 637 C PRO A 71 -9.831 0.963 0.025 1.00 0.75 C ATOM 638 O PRO A 71 -9.279 1.642 0.896 1.00 0.86 O ATOM 639 CB PRO A 71 -12.313 1.285 0.153 1.00 1.08 C ATOM 640 CG PRO A 71 -13.219 1.045 1.312 1.00 1.24 C ATOM 641 CD PRO A 71 -12.351 0.527 2.423 1.00 1.05 C ATOM 0 HA PRO A 71 -11.238 -0.549 -0.380 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -11.943 2.310 0.150 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -12.836 1.132 -0.791 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -13.723 1.965 1.609 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -13.995 0.324 1.056 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -11.984 1.334 3.058 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -12.892 -0.165 3.068 1.00 1.05 H new ATOM 649 N GLU A 72 -9.326 0.768 -1.187 1.00 0.70 N ATOM 650 CA GLU A 72 -7.990 1.227 -1.573 1.00 0.65 C ATOM 651 C GLU A 72 -7.718 2.662 -1.148 1.00 0.88 C ATOM 652 O GLU A 72 -6.809 2.928 -0.364 1.00 1.92 O ATOM 653 CB GLU A 72 -7.819 1.117 -3.087 1.00 0.66 C ATOM 654 CG GLU A 72 -7.959 -0.289 -3.632 1.00 0.62 C ATOM 655 CD GLU A 72 -7.871 -0.317 -5.139 1.00 0.51 C ATOM 656 OE1 GLU A 72 -6.743 -0.359 -5.673 1.00 0.61 O ATOM 657 OE2 GLU A 72 -8.931 -0.288 -5.798 1.00 0.55 O ATOM 0 H GLU A 72 -9.829 0.287 -1.933 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.275 0.585 -1.058 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -8.557 1.756 -3.571 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -6.836 1.503 -3.358 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -7.178 -0.922 -3.210 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -8.914 -0.708 -3.316 1.00 0.62 H new ATOM 664 N GLU A 73 -8.520 3.577 -1.652 1.00 0.69 N ATOM 665 CA GLU A 73 -8.299 4.988 -1.410 1.00 0.74 C ATOM 666 C GLU A 73 -9.336 5.514 -0.427 1.00 0.83 C ATOM 667 O GLU A 73 -9.810 6.646 -0.546 1.00 1.12 O ATOM 668 CB GLU A 73 -8.367 5.748 -2.732 1.00 0.88 C ATOM 669 CG GLU A 73 -7.709 7.115 -2.694 1.00 1.10 C ATOM 670 CD GLU A 73 -7.857 7.853 -4.004 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.655 7.232 -5.067 1.00 1.25 O ATOM 672 OE2 GLU A 73 -8.167 9.063 -3.980 1.00 1.65 O ATOM 0 H GLU A 73 -9.332 3.369 -2.233 1.00 0.69 H new ATOM 0 HA GLU A 73 -7.311 5.135 -0.974 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -7.891 5.149 -3.508 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -9.412 5.867 -3.017 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -8.151 7.707 -1.893 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -6.651 7.001 -2.460 1.00 1.10 H new ATOM 679 N LYS A 74 -9.700 4.673 0.532 1.00 0.97 N ATOM 680 CA LYS A 74 -10.645 5.064 1.568 1.00 1.09 C ATOM 681 C LYS A 74 -10.103 6.263 2.329 1.00 1.20 C ATOM 682 O LYS A 74 -10.743 7.313 2.377 1.00 1.36 O ATOM 683 CB LYS A 74 -10.895 3.898 2.529 1.00 1.26 C ATOM 684 CG LYS A 74 -11.861 4.223 3.661 1.00 1.52 C ATOM 685 CD LYS A 74 -13.248 4.570 3.146 1.00 1.32 C ATOM 686 CE LYS A 74 -14.211 4.847 4.289 1.00 2.05 C ATOM 687 NZ LYS A 74 -14.423 3.649 5.146 1.00 2.48 N ATOM 0 H LYS A 74 -9.355 3.717 0.614 1.00 0.97 H new ATOM 0 HA LYS A 74 -11.591 5.335 1.100 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -11.286 3.052 1.963 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -9.943 3.583 2.957 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -11.928 3.370 4.336 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -11.471 5.059 4.242 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -13.189 5.445 2.498 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -13.628 3.749 2.539 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -13.824 5.664 4.898 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -15.168 5.176 3.884 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -15.185 3.840 5.828 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -14.687 2.838 4.550 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -13.546 3.430 5.660 1.00 2.48 H new ATOM 701 N LYS A 75 -8.899 6.095 2.877 1.00 1.27 N ATOM 702 CA LYS A 75 -8.227 7.149 3.637 1.00 1.54 C ATOM 703 C LYS A 75 -9.167 7.785 4.660 1.00 1.88 C ATOM 704 O LYS A 75 -9.623 8.926 4.428 1.00 2.30 O ATOM 705 CB LYS A 75 -7.664 8.210 2.683 1.00 1.93 C ATOM 706 CG LYS A 75 -6.543 7.691 1.793 1.00 2.79 C ATOM 707 CD LYS A 75 -6.074 8.741 0.799 1.00 3.73 C ATOM 708 CE LYS A 75 -4.813 8.299 0.068 1.00 4.55 C ATOM 709 NZ LYS A 75 -3.610 8.343 0.945 1.00 4.92 N ATOM 710 OXT LYS A 75 -9.463 7.129 5.682 1.00 2.55 O ATOM 0 H LYS A 75 -8.365 5.229 2.807 1.00 1.27 H new ATOM 0 HA LYS A 75 -7.402 6.697 4.187 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -8.471 8.588 2.055 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -7.293 9.053 3.267 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -5.703 7.378 2.413 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -6.887 6.809 1.253 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -6.865 8.936 0.075 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -5.882 9.678 1.322 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -4.950 7.285 -0.308 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -4.653 8.941 -0.798 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -2.782 8.002 0.416 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -3.443 9.321 1.257 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -3.764 7.737 1.776 1.00 4.92 H new TER 724 LYS A 75