USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 320 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 4 LYS NZ :NH3+ -136:sc= -0.489 (180deg=-1.42!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -6.29! C(o=-6.3!,f=-7.3!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.294 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -2.69 K(o=-2.7,f=-6.5!) USER MOD Single : B 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 5 TYR OH : rot 180:sc= 0 USER MOD Single : B 7 HIS : no HE2:sc= -10.1! C(o=-10!,f=-8.5!) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 10 LYS NZ :NH3+ -172:sc= -1.49 (180deg=-1.69) USER MOD Single : B 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -4.021 11.696 4.333 1.00 0.00 N ATOM 30 CA GLY A 3 -3.250 11.653 5.608 1.00 0.00 C ATOM 31 C GLY A 3 -2.988 10.199 5.994 1.00 0.00 C ATOM 32 O GLY A 3 -2.837 9.867 7.154 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.306 12.186 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.806 12.156 6.399 1.00 0.00 H new ATOM 36 N LYS A 4 -2.923 9.334 5.026 1.00 0.00 N ATOM 37 CA LYS A 4 -2.659 7.897 5.315 1.00 0.00 C ATOM 38 C LYS A 4 -1.860 7.314 4.153 1.00 0.00 C ATOM 39 O LYS A 4 -0.921 6.567 4.342 1.00 0.00 O ATOM 40 CB LYS A 4 -3.977 7.125 5.473 1.00 0.00 C ATOM 41 CG LYS A 4 -5.141 7.931 4.889 1.00 0.00 C ATOM 42 CD LYS A 4 -5.824 8.724 6.005 1.00 0.00 C ATOM 43 CE LYS A 4 -6.468 7.758 7.000 1.00 0.00 C ATOM 44 NZ LYS A 4 -5.685 7.754 8.268 1.00 0.00 N ATOM 0 H LYS A 4 -3.042 9.560 4.039 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.100 7.810 6.246 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.904 6.162 4.969 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.161 6.920 6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.777 8.609 4.117 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.858 7.262 4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.096 9.355 6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.580 9.386 5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.498 8.056 7.197 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.502 6.754 6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.562 6.775 8.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.752 8.183 8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.194 8.301 8.992 1.00 0.00 H new ATOM 58 N TYR A 5 -2.220 7.665 2.949 1.00 0.00 N ATOM 59 CA TYR A 5 -1.477 7.154 1.772 1.00 0.00 C ATOM 60 C TYR A 5 -0.081 7.769 1.758 1.00 0.00 C ATOM 61 O TYR A 5 0.837 7.239 1.163 1.00 0.00 O ATOM 62 CB TYR A 5 -2.217 7.552 0.503 1.00 0.00 C ATOM 63 CG TYR A 5 -3.697 7.295 0.677 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.217 6.004 0.499 1.00 0.00 C ATOM 65 CD2 TYR A 5 -4.550 8.353 1.014 1.00 0.00 C ATOM 66 CE1 TYR A 5 -5.591 5.777 0.662 1.00 0.00 C ATOM 67 CE2 TYR A 5 -5.921 8.123 1.177 1.00 0.00 C ATOM 68 CZ TYR A 5 -6.442 6.836 1.000 1.00 0.00 C ATOM 69 OH TYR A 5 -7.794 6.612 1.162 1.00 0.00 O ATOM 0 H TYR A 5 -3.000 8.286 2.733 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.399 6.068 1.825 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.044 8.606 0.284 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.836 6.984 -0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.561 5.187 0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.150 9.347 1.148 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.993 4.784 0.527 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.577 8.939 1.440 1.00 0.00 H new ATOM 0 HH TYR A 5 -8.239 7.453 1.396 1.00 0.00 H new ATOM 79 N LEU A 6 0.085 8.890 2.402 1.00 0.00 N ATOM 80 CA LEU A 6 1.419 9.540 2.419 1.00 0.00 C ATOM 81 C LEU A 6 2.044 9.409 3.807 1.00 0.00 C ATOM 82 O LEU A 6 3.081 9.977 4.085 1.00 0.00 O ATOM 83 CB LEU A 6 1.250 11.020 2.070 1.00 0.00 C ATOM 84 CG LEU A 6 1.198 11.198 0.550 1.00 0.00 C ATOM 85 CD1 LEU A 6 2.619 11.179 -0.016 1.00 0.00 C ATOM 86 CD2 LEU A 6 0.383 10.065 -0.086 1.00 0.00 C ATOM 0 H LEU A 6 -0.646 9.382 2.916 1.00 0.00 H new ATOM 0 HA LEU A 6 2.072 9.058 1.692 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.336 11.406 2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.078 11.596 2.484 1.00 0.00 H new ATOM 0 HG LEU A 6 0.723 12.152 0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.581 11.306 -1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.197 11.991 0.425 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.093 10.226 0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.352 10.201 -1.167 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.849 9.107 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.632 10.080 0.310 1.00 0.00 H new ATOM 98 N HIS A 7 1.428 8.665 4.685 1.00 0.00 N ATOM 99 CA HIS A 7 2.002 8.510 6.049 1.00 0.00 C ATOM 100 C HIS A 7 1.836 7.065 6.518 1.00 0.00 C ATOM 101 O HIS A 7 2.029 6.754 7.676 1.00 0.00 O ATOM 102 CB HIS A 7 1.282 9.446 7.020 1.00 0.00 C ATOM 103 CG HIS A 7 1.065 10.782 6.363 1.00 0.00 C ATOM 104 ND1 HIS A 7 2.091 11.483 5.752 1.00 0.00 N ATOM 105 CD2 HIS A 7 -0.058 11.556 6.217 1.00 0.00 C ATOM 106 CE1 HIS A 7 1.571 12.627 5.270 1.00 0.00 C ATOM 107 NE2 HIS A 7 0.263 12.721 5.526 1.00 0.00 N ATOM 0 H HIS A 7 0.557 8.161 4.517 1.00 0.00 H new ATOM 0 HA HIS A 7 3.062 8.762 6.021 1.00 0.00 H new ATOM 0 HB2 HIS A 7 0.326 9.015 7.315 1.00 0.00 H new ATOM 0 HB3 HIS A 7 1.871 9.567 7.929 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.064 11.186 5.680 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.042 11.300 6.583 1.00 0.00 H new ATOM 0 HE1 HIS A 7 2.141 13.377 4.741 1.00 0.00 H new ATOM 115 N SER A 8 1.486 6.175 5.631 1.00 0.00 N ATOM 116 CA SER A 8 1.321 4.756 6.043 1.00 0.00 C ATOM 117 C SER A 8 1.260 3.864 4.809 1.00 0.00 C ATOM 118 O SER A 8 1.775 2.762 4.805 1.00 0.00 O ATOM 119 CB SER A 8 0.038 4.604 6.864 1.00 0.00 C ATOM 120 OG SER A 8 -0.693 3.475 6.403 1.00 0.00 O ATOM 0 H SER A 8 1.308 6.368 4.645 1.00 0.00 H new ATOM 0 HA SER A 8 2.173 4.457 6.654 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.282 4.485 7.920 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.570 5.504 6.776 1.00 0.00 H new ATOM 0 HG SER A 8 -1.513 3.378 6.931 1.00 0.00 H new ATOM 126 N ALA A 9 0.652 4.324 3.759 1.00 0.00 N ATOM 127 CA ALA A 9 0.585 3.485 2.537 1.00 0.00 C ATOM 128 C ALA A 9 2.001 3.197 2.065 1.00 0.00 C ATOM 129 O ALA A 9 2.482 2.088 2.158 1.00 0.00 O ATOM 130 CB ALA A 9 -0.147 4.230 1.431 1.00 0.00 C ATOM 0 H ALA A 9 0.202 5.237 3.692 1.00 0.00 H new ATOM 0 HA ALA A 9 0.056 2.560 2.766 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.191 3.605 0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.159 4.465 1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.384 5.154 1.202 1.00 0.00 H new ATOM 136 N LYS A 10 2.656 4.205 1.553 1.00 0.00 N ATOM 137 CA LYS A 10 4.059 4.042 1.049 1.00 0.00 C ATOM 138 C LYS A 10 4.791 2.963 1.849 1.00 0.00 C ATOM 139 O LYS A 10 5.324 2.023 1.293 1.00 0.00 O ATOM 140 CB LYS A 10 4.814 5.361 1.201 1.00 0.00 C ATOM 141 CG LYS A 10 5.230 5.878 -0.177 1.00 0.00 C ATOM 142 CD LYS A 10 5.142 7.404 -0.191 1.00 0.00 C ATOM 143 CE LYS A 10 5.968 7.972 0.963 1.00 0.00 C ATOM 144 NZ LYS A 10 6.210 9.424 0.733 1.00 0.00 N ATOM 0 H LYS A 10 2.277 5.147 1.460 1.00 0.00 H new ATOM 0 HA LYS A 10 4.018 3.750 -0.000 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.184 6.096 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.694 5.217 1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.247 5.559 -0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.583 5.458 -0.947 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.510 7.792 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.103 7.720 -0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.443 7.825 1.907 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.917 7.442 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.772 9.811 1.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.728 9.553 -0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.299 9.924 0.680 1.00 0.00 H new ATOM 158 N LYS A 11 4.816 3.082 3.150 1.00 0.00 N ATOM 159 CA LYS A 11 5.506 2.049 3.971 1.00 0.00 C ATOM 160 C LYS A 11 5.090 0.672 3.461 1.00 0.00 C ATOM 161 O LYS A 11 5.885 -0.069 2.921 1.00 0.00 O ATOM 162 CB LYS A 11 5.099 2.195 5.439 1.00 0.00 C ATOM 163 CG LYS A 11 5.138 3.671 5.840 1.00 0.00 C ATOM 164 CD LYS A 11 5.837 3.807 7.194 1.00 0.00 C ATOM 165 CE LYS A 11 5.638 5.223 7.738 1.00 0.00 C ATOM 166 NZ LYS A 11 6.821 5.609 8.557 1.00 0.00 N ATOM 0 H LYS A 11 4.391 3.846 3.676 1.00 0.00 H new ATOM 0 HA LYS A 11 6.586 2.171 3.892 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.097 1.793 5.590 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.773 1.618 6.072 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.667 4.251 5.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.126 4.071 5.898 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.434 3.077 7.897 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.901 3.594 7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.507 5.926 6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.733 5.268 8.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.687 6.571 8.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.926 4.944 9.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.676 5.581 7.966 1.00 0.00 H new ATOM 180 N PHE A 12 3.839 0.333 3.610 1.00 0.00 N ATOM 181 CA PHE A 12 3.371 -0.986 3.110 1.00 0.00 C ATOM 182 C PHE A 12 3.472 -0.984 1.585 1.00 0.00 C ATOM 183 O PHE A 12 3.691 -2.003 0.965 1.00 0.00 O ATOM 184 CB PHE A 12 1.917 -1.208 3.531 1.00 0.00 C ATOM 185 CG PHE A 12 1.730 -0.755 4.960 1.00 0.00 C ATOM 186 CD1 PHE A 12 2.523 -1.304 5.975 1.00 0.00 C ATOM 187 CD2 PHE A 12 0.766 0.211 5.269 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.351 -0.885 7.300 1.00 0.00 C ATOM 189 CE2 PHE A 12 0.595 0.630 6.594 1.00 0.00 C ATOM 190 CZ PHE A 12 1.387 0.081 7.609 1.00 0.00 C ATOM 0 H PHE A 12 3.125 0.910 4.054 1.00 0.00 H new ATOM 0 HA PHE A 12 3.984 -1.786 3.526 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.248 -0.654 2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.657 -2.262 3.436 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.267 -2.050 5.736 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.154 0.633 4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.962 -1.307 8.084 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.148 1.377 6.833 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.254 0.403 8.631 1.00 0.00 H new ATOM 200 N GLY A 13 3.321 0.162 0.976 1.00 0.00 N ATOM 201 CA GLY A 13 3.418 0.237 -0.506 1.00 0.00 C ATOM 202 C GLY A 13 4.623 -0.578 -0.963 1.00 0.00 C ATOM 203 O GLY A 13 4.588 -1.249 -1.976 1.00 0.00 O ATOM 0 H GLY A 13 3.135 1.049 1.444 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.507 -0.148 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.521 1.274 -0.825 1.00 0.00 H new ATOM 207 N LYS A 14 5.693 -0.525 -0.219 1.00 0.00 N ATOM 208 CA LYS A 14 6.906 -1.296 -0.602 1.00 0.00 C ATOM 209 C LYS A 14 6.911 -2.648 0.114 1.00 0.00 C ATOM 210 O LYS A 14 7.611 -3.562 -0.275 1.00 0.00 O ATOM 211 CB LYS A 14 8.154 -0.513 -0.194 1.00 0.00 C ATOM 212 CG LYS A 14 8.334 0.683 -1.129 1.00 0.00 C ATOM 213 CD LYS A 14 9.818 0.854 -1.464 1.00 0.00 C ATOM 214 CE LYS A 14 9.964 1.764 -2.686 1.00 0.00 C ATOM 215 NZ LYS A 14 11.320 1.585 -3.279 1.00 0.00 N ATOM 0 H LYS A 14 5.779 0.020 0.639 1.00 0.00 H new ATOM 0 HA LYS A 14 6.902 -1.456 -1.680 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.061 -0.171 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.032 -1.158 -0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.759 0.533 -2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.951 1.588 -0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.347 1.283 -0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.271 -0.117 -1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.198 1.526 -3.424 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.816 2.805 -2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.420 2.203 -4.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.043 1.833 -2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.444 0.594 -3.568 1.00 0.00 H new ATOM 229 N ALA A 15 6.148 -2.784 1.164 1.00 0.00 N ATOM 230 CA ALA A 15 6.132 -4.079 1.900 1.00 0.00 C ATOM 231 C ALA A 15 4.873 -4.873 1.540 1.00 0.00 C ATOM 232 O ALA A 15 4.633 -5.942 2.064 1.00 0.00 O ATOM 233 CB ALA A 15 6.154 -3.811 3.406 1.00 0.00 C ATOM 0 H ALA A 15 5.538 -2.059 1.542 1.00 0.00 H new ATOM 0 HA ALA A 15 7.011 -4.659 1.619 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.142 -4.759 3.944 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.057 -3.258 3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.278 -3.225 3.684 1.00 0.00 H new ATOM 239 N TRP A 16 4.068 -4.360 0.651 1.00 0.00 N ATOM 240 CA TRP A 16 2.829 -5.086 0.260 1.00 0.00 C ATOM 241 C TRP A 16 2.859 -5.358 -1.246 1.00 0.00 C ATOM 242 O TRP A 16 2.600 -6.458 -1.693 1.00 0.00 O ATOM 243 CB TRP A 16 1.601 -4.241 0.647 1.00 0.00 C ATOM 244 CG TRP A 16 1.161 -3.371 -0.489 1.00 0.00 C ATOM 245 CD1 TRP A 16 1.215 -2.022 -0.504 1.00 0.00 C ATOM 246 CD2 TRP A 16 0.593 -3.769 -1.763 1.00 0.00 C ATOM 247 NE1 TRP A 16 0.728 -1.567 -1.714 1.00 0.00 N ATOM 248 CE2 TRP A 16 0.330 -2.608 -2.527 1.00 0.00 C ATOM 249 CE3 TRP A 16 0.288 -5.015 -2.324 1.00 0.00 C ATOM 250 CZ2 TRP A 16 -0.217 -2.682 -3.807 1.00 0.00 C ATOM 251 CZ3 TRP A 16 -0.264 -5.097 -3.614 1.00 0.00 C ATOM 252 CH2 TRP A 16 -0.516 -3.932 -4.354 1.00 0.00 C ATOM 0 H TRP A 16 4.216 -3.468 0.178 1.00 0.00 H new ATOM 0 HA TRP A 16 2.768 -6.041 0.782 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.783 -4.898 0.943 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.841 -3.621 1.511 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.580 -1.400 0.300 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.670 -0.582 -1.974 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.478 -5.918 -1.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.408 -1.781 -4.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -0.496 -6.063 -4.038 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -0.940 -4.002 -5.345 1.00 0.00 H new ATOM 263 N VAL A 17 3.183 -4.368 -2.031 1.00 0.00 N ATOM 264 CA VAL A 17 3.239 -4.585 -3.501 1.00 0.00 C ATOM 265 C VAL A 17 4.294 -5.658 -3.788 1.00 0.00 C ATOM 266 O VAL A 17 4.038 -6.635 -4.463 1.00 0.00 O ATOM 267 CB VAL A 17 3.573 -3.254 -4.205 1.00 0.00 C ATOM 268 CG1 VAL A 17 5.006 -3.252 -4.752 1.00 0.00 C ATOM 269 CG2 VAL A 17 2.591 -3.044 -5.359 1.00 0.00 C ATOM 0 H VAL A 17 3.410 -3.424 -1.719 1.00 0.00 H new ATOM 0 HA VAL A 17 2.277 -4.927 -3.883 1.00 0.00 H new ATOM 0 HB VAL A 17 3.489 -2.448 -3.476 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.207 -2.299 -5.242 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.709 -3.394 -3.931 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.122 -4.062 -5.473 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.818 -2.105 -5.864 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.680 -3.868 -6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.574 -3.009 -4.969 1.00 0.00 H new ATOM 279 N GLY A 18 5.474 -5.498 -3.253 1.00 0.00 N ATOM 280 CA GLY A 18 6.531 -6.524 -3.474 1.00 0.00 C ATOM 281 C GLY A 18 6.005 -7.879 -2.998 1.00 0.00 C ATOM 282 O GLY A 18 6.543 -8.916 -3.326 1.00 0.00 O ATOM 0 H GLY A 18 5.750 -4.704 -2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.797 -6.571 -4.530 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.437 -6.257 -2.929 1.00 0.00 H new ATOM 286 N GLU A 19 4.947 -7.873 -2.230 1.00 0.00 N ATOM 287 CA GLU A 19 4.366 -9.144 -1.736 1.00 0.00 C ATOM 288 C GLU A 19 3.308 -9.607 -2.723 1.00 0.00 C ATOM 289 O GLU A 19 3.437 -10.628 -3.370 1.00 0.00 O ATOM 290 CB GLU A 19 3.691 -8.896 -0.387 1.00 0.00 C ATOM 291 CG GLU A 19 4.546 -7.947 0.448 1.00 0.00 C ATOM 292 CD GLU A 19 5.977 -8.484 0.530 1.00 0.00 C ATOM 293 OE1 GLU A 19 6.607 -8.598 -0.509 1.00 0.00 O ATOM 294 OE2 GLU A 19 6.419 -8.771 1.630 1.00 0.00 O ATOM 0 H GLU A 19 4.460 -7.031 -1.924 1.00 0.00 H new ATOM 0 HA GLU A 19 5.149 -9.895 -1.630 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.699 -8.470 -0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.555 -9.839 0.142 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.545 -6.952 0.002 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.126 -7.848 1.449 1.00 0.00 H new ATOM 301 N ILE A 20 2.255 -8.854 -2.835 1.00 0.00 N ATOM 302 CA ILE A 20 1.168 -9.225 -3.768 1.00 0.00 C ATOM 303 C ILE A 20 1.621 -8.982 -5.208 1.00 0.00 C ATOM 304 O ILE A 20 1.463 -9.820 -6.073 1.00 0.00 O ATOM 305 CB ILE A 20 -0.043 -8.355 -3.450 1.00 0.00 C ATOM 306 CG1 ILE A 20 -0.727 -8.892 -2.197 1.00 0.00 C ATOM 307 CG2 ILE A 20 -1.030 -8.370 -4.621 1.00 0.00 C ATOM 308 CD1 ILE A 20 -1.794 -7.900 -1.728 1.00 0.00 C ATOM 0 H ILE A 20 2.102 -7.990 -2.315 1.00 0.00 H new ATOM 0 HA ILE A 20 0.914 -10.279 -3.658 1.00 0.00 H new ATOM 0 HB ILE A 20 0.286 -7.329 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.183 -9.860 -2.406 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.009 -9.050 -1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.890 -7.745 -4.380 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.540 -7.984 -5.515 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.364 -9.392 -4.802 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.281 -8.286 -0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.326 -6.942 -1.502 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.536 -7.765 -2.515 1.00 0.00 H new ATOM 320 N MET A 21 2.179 -7.836 -5.469 1.00 0.00 N ATOM 321 CA MET A 21 2.641 -7.525 -6.847 1.00 0.00 C ATOM 322 C MET A 21 3.676 -8.561 -7.291 1.00 0.00 C ATOM 323 O MET A 21 3.944 -8.720 -8.465 1.00 0.00 O ATOM 324 CB MET A 21 3.260 -6.129 -6.863 1.00 0.00 C ATOM 325 CG MET A 21 2.708 -5.336 -8.047 1.00 0.00 C ATOM 326 SD MET A 21 3.270 -6.089 -9.594 1.00 0.00 S ATOM 327 CE MET A 21 3.694 -4.553 -10.452 1.00 0.00 C ATOM 0 H MET A 21 2.336 -7.097 -4.783 1.00 0.00 H new ATOM 0 HA MET A 21 1.795 -7.556 -7.534 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.037 -5.611 -5.930 1.00 0.00 H new ATOM 0 HB3 MET A 21 4.345 -6.202 -6.936 1.00 0.00 H new ATOM 0 HG2 MET A 21 1.619 -5.321 -8.012 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.043 -4.300 -7.992 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.070 -4.785 -11.448 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.806 -3.926 -10.536 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.461 -4.021 -9.889 1.00 0.00 H new ATOM 337 N ASN A 22 4.257 -9.272 -6.362 1.00 0.00 N ATOM 338 CA ASN A 22 5.267 -10.302 -6.738 1.00 0.00 C ATOM 339 C ASN A 22 4.632 -11.690 -6.638 1.00 0.00 C ATOM 340 O ASN A 22 4.936 -12.581 -7.406 1.00 0.00 O ATOM 341 CB ASN A 22 6.462 -10.224 -5.787 1.00 0.00 C ATOM 342 CG ASN A 22 7.154 -8.868 -5.949 1.00 0.00 C ATOM 343 OD1 ASN A 22 6.681 -8.015 -6.673 1.00 0.00 O ATOM 344 ND2 ASN A 22 8.261 -8.631 -5.299 1.00 0.00 N ATOM 0 H ASN A 22 4.076 -9.184 -5.362 1.00 0.00 H new ATOM 0 HA ASN A 22 5.605 -10.122 -7.759 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.130 -10.354 -4.757 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.164 -11.030 -6.000 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.728 -7.730 -5.399 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.659 -9.347 -4.691 1.00 0.00 H new ATOM 392 N GLY B 3 0.654 -9.487 7.382 1.00 0.00 N ATOM 393 CA GLY B 3 -0.705 -9.337 7.983 1.00 0.00 C ATOM 394 C GLY B 3 -1.261 -7.944 7.679 1.00 0.00 C ATOM 395 O GLY B 3 -2.449 -7.708 7.773 1.00 0.00 O ATOM 0 HA2 GLY B 3 -1.374 -10.100 7.584 1.00 0.00 H new ATOM 0 HA3 GLY B 3 -0.654 -9.490 9.061 1.00 0.00 H new ATOM 399 N LYS B 4 -0.419 -7.021 7.308 1.00 0.00 N ATOM 400 CA LYS B 4 -0.911 -5.650 6.990 1.00 0.00 C ATOM 401 C LYS B 4 -0.582 -5.329 5.532 1.00 0.00 C ATOM 402 O LYS B 4 -1.050 -4.354 4.978 1.00 0.00 O ATOM 403 CB LYS B 4 -0.243 -4.608 7.901 1.00 0.00 C ATOM 404 CG LYS B 4 0.700 -5.291 8.899 1.00 0.00 C ATOM 405 CD LYS B 4 0.962 -4.355 10.081 1.00 0.00 C ATOM 406 CE LYS B 4 -0.042 -4.647 11.198 1.00 0.00 C ATOM 407 NZ LYS B 4 -0.277 -3.409 11.994 1.00 0.00 N ATOM 0 H LYS B 4 0.587 -7.155 7.211 1.00 0.00 H new ATOM 0 HA LYS B 4 -1.988 -5.615 7.152 1.00 0.00 H new ATOM 0 HB2 LYS B 4 0.314 -3.892 7.297 1.00 0.00 H new ATOM 0 HB3 LYS B 4 -1.006 -4.045 8.439 1.00 0.00 H new ATOM 0 HG2 LYS B 4 0.259 -6.224 9.251 1.00 0.00 H new ATOM 0 HG3 LYS B 4 1.640 -5.547 8.410 1.00 0.00 H new ATOM 0 HD2 LYS B 4 1.979 -4.491 10.448 1.00 0.00 H new ATOM 0 HD3 LYS B 4 0.875 -3.316 9.762 1.00 0.00 H new ATOM 0 HE2 LYS B 4 -0.981 -5.002 10.773 1.00 0.00 H new ATOM 0 HE3 LYS B 4 0.336 -5.440 11.843 1.00 0.00 H new ATOM 0 HZ1 LYS B 4 -0.960 -3.609 12.753 1.00 0.00 H new ATOM 0 HZ2 LYS B 4 0.620 -3.089 12.411 1.00 0.00 H new ATOM 0 HZ3 LYS B 4 -0.656 -2.665 11.374 1.00 0.00 H new ATOM 421 N TYR B 5 0.221 -6.145 4.907 1.00 0.00 N ATOM 422 CA TYR B 5 0.586 -5.900 3.495 1.00 0.00 C ATOM 423 C TYR B 5 -0.352 -6.694 2.587 1.00 0.00 C ATOM 424 O TYR B 5 -0.477 -6.422 1.411 1.00 0.00 O ATOM 425 CB TYR B 5 2.035 -6.330 3.281 1.00 0.00 C ATOM 426 CG TYR B 5 2.848 -5.972 4.504 1.00 0.00 C ATOM 427 CD1 TYR B 5 2.906 -6.852 5.590 1.00 0.00 C ATOM 428 CD2 TYR B 5 3.546 -4.758 4.550 1.00 0.00 C ATOM 429 CE1 TYR B 5 3.657 -6.521 6.723 1.00 0.00 C ATOM 430 CE2 TYR B 5 4.299 -4.426 5.684 1.00 0.00 C ATOM 431 CZ TYR B 5 4.355 -5.308 6.770 1.00 0.00 C ATOM 432 OH TYR B 5 5.096 -4.981 7.887 1.00 0.00 O ATOM 0 H TYR B 5 0.640 -6.977 5.323 1.00 0.00 H new ATOM 0 HA TYR B 5 0.489 -4.841 3.254 1.00 0.00 H new ATOM 0 HB2 TYR B 5 2.085 -7.403 3.099 1.00 0.00 H new ATOM 0 HB3 TYR B 5 2.446 -5.838 2.400 1.00 0.00 H new ATOM 0 HD1 TYR B 5 2.370 -7.789 5.554 1.00 0.00 H new ATOM 0 HD2 TYR B 5 3.504 -4.078 3.712 1.00 0.00 H new ATOM 0 HE1 TYR B 5 3.698 -7.201 7.561 1.00 0.00 H new ATOM 0 HE2 TYR B 5 4.836 -3.490 5.720 1.00 0.00 H new ATOM 0 HH TYR B 5 5.518 -4.106 7.755 1.00 0.00 H new ATOM 442 N LEU B 6 -1.022 -7.672 3.126 1.00 0.00 N ATOM 443 CA LEU B 6 -1.956 -8.472 2.293 1.00 0.00 C ATOM 444 C LEU B 6 -3.384 -8.260 2.782 1.00 0.00 C ATOM 445 O LEU B 6 -4.274 -9.029 2.479 1.00 0.00 O ATOM 446 CB LEU B 6 -1.591 -9.951 2.420 1.00 0.00 C ATOM 447 CG LEU B 6 -0.469 -10.308 1.439 1.00 0.00 C ATOM 448 CD1 LEU B 6 -1.080 -10.738 0.106 1.00 0.00 C ATOM 449 CD2 LEU B 6 0.449 -9.099 1.206 1.00 0.00 C ATOM 0 H LEU B 6 -0.963 -7.951 4.105 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.881 -8.159 1.252 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.274 -10.168 3.440 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.468 -10.567 2.220 1.00 0.00 H new ATOM 0 HG LEU B 6 0.120 -11.122 1.862 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -0.284 -10.993 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -1.718 -11.608 0.262 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.674 -9.921 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.239 -9.372 0.507 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.133 -8.275 0.793 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.893 -8.791 2.153 1.00 0.00 H new ATOM 461 N HIS B 7 -3.610 -7.235 3.550 1.00 0.00 N ATOM 462 CA HIS B 7 -4.986 -6.996 4.067 1.00 0.00 C ATOM 463 C HIS B 7 -5.201 -5.504 4.340 1.00 0.00 C ATOM 464 O HIS B 7 -6.303 -5.005 4.230 1.00 0.00 O ATOM 465 CB HIS B 7 -5.182 -7.799 5.360 1.00 0.00 C ATOM 466 CG HIS B 7 -4.272 -8.999 5.340 1.00 0.00 C ATOM 467 ND1 HIS B 7 -4.740 -10.289 5.141 1.00 0.00 N ATOM 468 CD2 HIS B 7 -2.908 -9.109 5.451 1.00 0.00 C ATOM 469 CE1 HIS B 7 -3.672 -11.110 5.136 1.00 0.00 C ATOM 470 NE2 HIS B 7 -2.532 -10.442 5.324 1.00 0.00 N ATOM 0 H HIS B 7 -2.908 -6.555 3.842 1.00 0.00 H new ATOM 0 HA HIS B 7 -5.713 -7.317 3.321 1.00 0.00 H new ATOM 0 HB2 HIS B 7 -4.962 -7.175 6.226 1.00 0.00 H new ATOM 0 HB3 HIS B 7 -6.221 -8.117 5.451 1.00 0.00 H new ATOM 0 HD1 HIS B 7 -5.714 -10.566 5.020 1.00 0.00 H new ATOM 0 HD2 HIS B 7 -2.229 -8.285 5.613 1.00 0.00 H new ATOM 0 HE1 HIS B 7 -3.731 -12.179 4.997 1.00 0.00 H new ATOM 478 N SER B 8 -4.171 -4.781 4.694 1.00 0.00 N ATOM 479 CA SER B 8 -4.358 -3.329 4.962 1.00 0.00 C ATOM 480 C SER B 8 -3.483 -2.511 4.014 1.00 0.00 C ATOM 481 O SER B 8 -3.549 -1.299 3.985 1.00 0.00 O ATOM 482 CB SER B 8 -3.980 -3.017 6.410 1.00 0.00 C ATOM 483 OG SER B 8 -5.134 -3.141 7.233 1.00 0.00 O ATOM 0 H SER B 8 -3.219 -5.130 4.808 1.00 0.00 H new ATOM 0 HA SER B 8 -5.404 -3.068 4.800 1.00 0.00 H new ATOM 0 HB2 SER B 8 -3.201 -3.700 6.750 1.00 0.00 H new ATOM 0 HB3 SER B 8 -3.574 -2.008 6.483 1.00 0.00 H new ATOM 0 HG SER B 8 -4.895 -2.943 8.163 1.00 0.00 H new ATOM 489 N ALA B 9 -2.670 -3.161 3.233 1.00 0.00 N ATOM 490 CA ALA B 9 -1.803 -2.413 2.286 1.00 0.00 C ATOM 491 C ALA B 9 -2.471 -2.379 0.917 1.00 0.00 C ATOM 492 O ALA B 9 -2.740 -1.327 0.373 1.00 0.00 O ATOM 493 CB ALA B 9 -0.455 -3.115 2.172 1.00 0.00 C ATOM 0 H ALA B 9 -2.569 -4.176 3.209 1.00 0.00 H new ATOM 0 HA ALA B 9 -1.655 -1.396 2.649 1.00 0.00 H new ATOM 0 HB1 ALA B 9 0.183 -2.568 1.478 1.00 0.00 H new ATOM 0 HB2 ALA B 9 0.021 -3.149 3.152 1.00 0.00 H new ATOM 0 HB3 ALA B 9 -0.604 -4.131 1.805 1.00 0.00 H new ATOM 499 N LYS B 10 -2.735 -3.529 0.356 1.00 0.00 N ATOM 500 CA LYS B 10 -3.387 -3.576 -0.986 1.00 0.00 C ATOM 501 C LYS B 10 -4.462 -2.490 -1.079 1.00 0.00 C ATOM 502 O LYS B 10 -4.669 -1.901 -2.121 1.00 0.00 O ATOM 503 CB LYS B 10 -4.027 -4.946 -1.205 1.00 0.00 C ATOM 504 CG LYS B 10 -5.086 -5.200 -0.132 1.00 0.00 C ATOM 505 CD LYS B 10 -6.477 -4.966 -0.723 1.00 0.00 C ATOM 506 CE LYS B 10 -7.028 -6.284 -1.269 1.00 0.00 C ATOM 507 NZ LYS B 10 -6.041 -6.878 -2.215 1.00 0.00 N ATOM 0 H LYS B 10 -2.527 -4.438 0.769 1.00 0.00 H new ATOM 0 HA LYS B 10 -2.632 -3.404 -1.753 1.00 0.00 H new ATOM 0 HB2 LYS B 10 -4.481 -4.992 -2.195 1.00 0.00 H new ATOM 0 HB3 LYS B 10 -3.264 -5.724 -1.168 1.00 0.00 H new ATOM 0 HG2 LYS B 10 -5.004 -6.221 0.240 1.00 0.00 H new ATOM 0 HG3 LYS B 10 -4.924 -4.537 0.718 1.00 0.00 H new ATOM 0 HD2 LYS B 10 -7.146 -4.568 0.040 1.00 0.00 H new ATOM 0 HD3 LYS B 10 -6.425 -4.224 -1.519 1.00 0.00 H new ATOM 0 HE2 LYS B 10 -7.225 -6.976 -0.450 1.00 0.00 H new ATOM 0 HE3 LYS B 10 -7.977 -6.112 -1.777 1.00 0.00 H new ATOM 0 HZ1 LYS B 10 -6.466 -7.700 -2.690 1.00 0.00 H new ATOM 0 HZ2 LYS B 10 -5.771 -6.169 -2.926 1.00 0.00 H new ATOM 0 HZ3 LYS B 10 -5.196 -7.180 -1.690 1.00 0.00 H new ATOM 521 N LYS B 11 -5.138 -2.206 0.001 1.00 0.00 N ATOM 522 CA LYS B 11 -6.180 -1.144 -0.043 1.00 0.00 C ATOM 523 C LYS B 11 -5.515 0.160 -0.468 1.00 0.00 C ATOM 524 O LYS B 11 -5.764 0.675 -1.540 1.00 0.00 O ATOM 525 CB LYS B 11 -6.808 -0.973 1.342 1.00 0.00 C ATOM 526 CG LYS B 11 -7.315 -2.326 1.845 1.00 0.00 C ATOM 527 CD LYS B 11 -8.835 -2.274 2.014 1.00 0.00 C ATOM 528 CE LYS B 11 -9.486 -3.335 1.126 1.00 0.00 C ATOM 529 NZ LYS B 11 -10.967 -3.258 1.266 1.00 0.00 N ATOM 0 H LYS B 11 -5.014 -2.661 0.906 1.00 0.00 H new ATOM 0 HA LYS B 11 -6.963 -1.418 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS B 11 -6.074 -0.567 2.038 1.00 0.00 H new ATOM 0 HB3 LYS B 11 -7.631 -0.260 1.294 1.00 0.00 H new ATOM 0 HG2 LYS B 11 -7.044 -3.112 1.140 1.00 0.00 H new ATOM 0 HG3 LYS B 11 -6.842 -2.573 2.795 1.00 0.00 H new ATOM 0 HD2 LYS B 11 -9.101 -2.445 3.057 1.00 0.00 H new ATOM 0 HD3 LYS B 11 -9.207 -1.285 1.748 1.00 0.00 H new ATOM 0 HE2 LYS B 11 -9.200 -3.180 0.086 1.00 0.00 H new ATOM 0 HE3 LYS B 11 -9.134 -4.327 1.409 1.00 0.00 H new ATOM 0 HZ1 LYS B 11 -11.411 -3.979 0.662 1.00 0.00 H new ATOM 0 HZ2 LYS B 11 -11.231 -3.426 2.258 1.00 0.00 H new ATOM 0 HZ3 LYS B 11 -11.295 -2.315 0.976 1.00 0.00 H new ATOM 543 N PHE B 12 -4.649 0.688 0.353 1.00 0.00 N ATOM 544 CA PHE B 12 -3.952 1.942 -0.026 1.00 0.00 C ATOM 545 C PHE B 12 -3.033 1.630 -1.202 1.00 0.00 C ATOM 546 O PHE B 12 -2.635 2.502 -1.945 1.00 0.00 O ATOM 547 CB PHE B 12 -3.119 2.452 1.152 1.00 0.00 C ATOM 548 CG PHE B 12 -3.889 2.273 2.439 1.00 0.00 C ATOM 549 CD1 PHE B 12 -5.068 2.996 2.659 1.00 0.00 C ATOM 550 CD2 PHE B 12 -3.421 1.386 3.416 1.00 0.00 C ATOM 551 CE1 PHE B 12 -5.778 2.833 3.853 1.00 0.00 C ATOM 552 CE2 PHE B 12 -4.131 1.223 4.612 1.00 0.00 C ATOM 553 CZ PHE B 12 -5.309 1.947 4.830 1.00 0.00 C ATOM 0 H PHE B 12 -4.397 0.305 1.264 1.00 0.00 H new ATOM 0 HA PHE B 12 -4.677 2.709 -0.298 1.00 0.00 H new ATOM 0 HB2 PHE B 12 -2.175 1.909 1.204 1.00 0.00 H new ATOM 0 HB3 PHE B 12 -2.874 3.504 1.007 1.00 0.00 H new ATOM 0 HD1 PHE B 12 -5.429 3.680 1.906 1.00 0.00 H new ATOM 0 HD2 PHE B 12 -2.512 0.827 3.247 1.00 0.00 H new ATOM 0 HE1 PHE B 12 -6.688 3.390 4.021 1.00 0.00 H new ATOM 0 HE2 PHE B 12 -3.770 0.539 5.366 1.00 0.00 H new ATOM 0 HZ PHE B 12 -5.856 1.822 5.753 1.00 0.00 H new ATOM 563 N GLY B 13 -2.693 0.383 -1.377 1.00 0.00 N ATOM 564 CA GLY B 13 -1.803 0.010 -2.510 1.00 0.00 C ATOM 565 C GLY B 13 -2.374 0.595 -3.797 1.00 0.00 C ATOM 566 O GLY B 13 -1.652 1.031 -4.670 1.00 0.00 O ATOM 0 H GLY B 13 -2.993 -0.392 -0.785 1.00 0.00 H new ATOM 0 HA2 GLY B 13 -0.795 0.388 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY B 13 -1.728 -1.074 -2.589 1.00 0.00 H new ATOM 570 N LYS B 14 -3.671 0.602 -3.917 1.00 0.00 N ATOM 571 CA LYS B 14 -4.301 1.153 -5.147 1.00 0.00 C ATOM 572 C LYS B 14 -4.596 2.646 -4.961 1.00 0.00 C ATOM 573 O LYS B 14 -4.402 3.441 -5.859 1.00 0.00 O ATOM 574 CB LYS B 14 -5.606 0.403 -5.418 1.00 0.00 C ATOM 575 CG LYS B 14 -5.299 -0.902 -6.151 1.00 0.00 C ATOM 576 CD LYS B 14 -5.003 -0.605 -7.621 1.00 0.00 C ATOM 577 CE LYS B 14 -3.571 -1.030 -7.949 1.00 0.00 C ATOM 578 NZ LYS B 14 -3.179 -0.471 -9.272 1.00 0.00 N ATOM 0 H LYS B 14 -4.323 0.250 -3.216 1.00 0.00 H new ATOM 0 HA LYS B 14 -3.621 1.029 -5.990 1.00 0.00 H new ATOM 0 HB2 LYS B 14 -6.120 0.194 -4.480 1.00 0.00 H new ATOM 0 HB3 LYS B 14 -6.275 1.020 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS B 14 -4.445 -1.398 -5.690 1.00 0.00 H new ATOM 0 HG3 LYS B 14 -6.145 -1.584 -6.070 1.00 0.00 H new ATOM 0 HD2 LYS B 14 -5.707 -1.138 -8.260 1.00 0.00 H new ATOM 0 HD3 LYS B 14 -5.133 0.458 -7.821 1.00 0.00 H new ATOM 0 HE2 LYS B 14 -2.889 -0.676 -7.176 1.00 0.00 H new ATOM 0 HE3 LYS B 14 -3.498 -2.117 -7.965 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 -2.205 -0.759 -9.496 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 -3.824 -0.830 -10.005 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 -3.234 0.567 -9.240 1.00 0.00 H new ATOM 592 N ALA B 15 -5.072 3.035 -3.808 1.00 0.00 N ATOM 593 CA ALA B 15 -5.385 4.477 -3.580 1.00 0.00 C ATOM 594 C ALA B 15 -4.093 5.262 -3.339 1.00 0.00 C ATOM 595 O ALA B 15 -3.896 6.330 -3.884 1.00 0.00 O ATOM 596 CB ALA B 15 -6.295 4.615 -2.356 1.00 0.00 C ATOM 0 H ALA B 15 -5.257 2.419 -3.016 1.00 0.00 H new ATOM 0 HA ALA B 15 -5.888 4.875 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA B 15 -6.524 5.668 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA B 15 -7.221 4.065 -2.527 1.00 0.00 H new ATOM 0 HB3 ALA B 15 -5.789 4.210 -1.479 1.00 0.00 H new ATOM 602 N TRP B 16 -3.216 4.748 -2.523 1.00 0.00 N ATOM 603 CA TRP B 16 -1.947 5.465 -2.241 1.00 0.00 C ATOM 604 C TRP B 16 -1.132 5.598 -3.527 1.00 0.00 C ATOM 605 O TRP B 16 -0.655 6.661 -3.865 1.00 0.00 O ATOM 606 CB TRP B 16 -1.157 4.702 -1.157 1.00 0.00 C ATOM 607 CG TRP B 16 -0.096 3.817 -1.756 1.00 0.00 C ATOM 608 CD1 TRP B 16 -0.039 2.473 -1.635 1.00 0.00 C ATOM 609 CD2 TRP B 16 1.068 4.201 -2.534 1.00 0.00 C ATOM 610 NE1 TRP B 16 1.069 2.007 -2.321 1.00 0.00 N ATOM 611 CE2 TRP B 16 1.784 3.038 -2.892 1.00 0.00 C ATOM 612 CE3 TRP B 16 1.551 5.437 -2.966 1.00 0.00 C ATOM 613 CZ2 TRP B 16 2.947 3.104 -3.660 1.00 0.00 C ATOM 614 CZ3 TRP B 16 2.718 5.512 -3.737 1.00 0.00 C ATOM 615 CH2 TRP B 16 3.416 4.349 -4.086 1.00 0.00 C ATOM 0 H TRP B 16 -3.327 3.857 -2.038 1.00 0.00 H new ATOM 0 HA TRP B 16 -2.161 6.467 -1.871 1.00 0.00 H new ATOM 0 HB2 TRP B 16 -0.693 5.415 -0.476 1.00 0.00 H new ATOM 0 HB3 TRP B 16 -1.844 4.097 -0.565 1.00 0.00 H new ATOM 0 HD1 TRP B 16 -0.744 1.861 -1.091 1.00 0.00 H new ATOM 0 HE1 TRP B 16 1.325 1.022 -2.395 1.00 0.00 H new ATOM 0 HE3 TRP B 16 1.022 6.341 -2.704 1.00 0.00 H new ATOM 0 HZ2 TRP B 16 3.479 2.202 -3.922 1.00 0.00 H new ATOM 0 HZ3 TRP B 16 3.082 6.474 -4.065 1.00 0.00 H new ATOM 0 HH2 TRP B 16 4.314 4.415 -4.683 1.00 0.00 H new ATOM 626 N VAL B 17 -0.941 4.528 -4.241 1.00 0.00 N ATOM 627 CA VAL B 17 -0.130 4.626 -5.480 1.00 0.00 C ATOM 628 C VAL B 17 -0.848 5.524 -6.487 1.00 0.00 C ATOM 629 O VAL B 17 -0.290 6.484 -6.981 1.00 0.00 O ATOM 630 CB VAL B 17 0.114 3.218 -6.052 1.00 0.00 C ATOM 631 CG1 VAL B 17 -0.937 2.862 -7.112 1.00 0.00 C ATOM 632 CG2 VAL B 17 1.508 3.171 -6.677 1.00 0.00 C ATOM 0 H VAL B 17 -1.306 3.601 -4.024 1.00 0.00 H new ATOM 0 HA VAL B 17 0.840 5.071 -5.259 1.00 0.00 H new ATOM 0 HB VAL B 17 0.038 2.493 -5.242 1.00 0.00 H new ATOM 0 HG11 VAL B 17 -0.740 1.862 -7.499 1.00 0.00 H new ATOM 0 HG12 VAL B 17 -1.930 2.888 -6.663 1.00 0.00 H new ATOM 0 HG13 VAL B 17 -0.889 3.583 -7.928 1.00 0.00 H new ATOM 0 HG21 VAL B 17 1.690 2.177 -7.085 1.00 0.00 H new ATOM 0 HG22 VAL B 17 1.573 3.909 -7.476 1.00 0.00 H new ATOM 0 HG23 VAL B 17 2.256 3.393 -5.916 1.00 0.00 H new ATOM 642 N GLY B 18 -2.089 5.246 -6.776 1.00 0.00 N ATOM 643 CA GLY B 18 -2.834 6.113 -7.731 1.00 0.00 C ATOM 644 C GLY B 18 -2.707 7.564 -7.267 1.00 0.00 C ATOM 645 O GLY B 18 -2.927 8.492 -8.019 1.00 0.00 O ATOM 0 H GLY B 18 -2.617 4.461 -6.395 1.00 0.00 H new ATOM 0 HA2 GLY B 18 -2.432 6.000 -8.738 1.00 0.00 H new ATOM 0 HA3 GLY B 18 -3.883 5.818 -7.772 1.00 0.00 H new ATOM 649 N GLU B 19 -2.343 7.758 -6.027 1.00 0.00 N ATOM 650 CA GLU B 19 -2.185 9.124 -5.486 1.00 0.00 C ATOM 651 C GLU B 19 -0.769 9.599 -5.777 1.00 0.00 C ATOM 652 O GLU B 19 -0.544 10.500 -6.561 1.00 0.00 O ATOM 653 CB GLU B 19 -2.408 9.062 -3.967 1.00 0.00 C ATOM 654 CG GLU B 19 -1.639 10.183 -3.261 1.00 0.00 C ATOM 655 CD GLU B 19 -1.969 11.524 -3.918 1.00 0.00 C ATOM 656 OE1 GLU B 19 -2.836 11.545 -4.775 1.00 0.00 O ATOM 657 OE2 GLU B 19 -1.349 12.509 -3.551 1.00 0.00 O ATOM 0 H GLU B 19 -2.147 7.010 -5.362 1.00 0.00 H new ATOM 0 HA GLU B 19 -2.899 9.811 -5.940 1.00 0.00 H new ATOM 0 HB2 GLU B 19 -3.472 9.149 -3.747 1.00 0.00 H new ATOM 0 HB3 GLU B 19 -2.082 8.094 -3.586 1.00 0.00 H new ATOM 0 HG2 GLU B 19 -1.904 10.210 -2.204 1.00 0.00 H new ATOM 0 HG3 GLU B 19 -0.567 9.993 -3.317 1.00 0.00 H new ATOM 664 N ILE B 20 0.184 9.007 -5.124 1.00 0.00 N ATOM 665 CA ILE B 20 1.589 9.423 -5.324 1.00 0.00 C ATOM 666 C ILE B 20 2.066 9.048 -6.727 1.00 0.00 C ATOM 667 O ILE B 20 2.646 9.848 -7.432 1.00 0.00 O ATOM 668 CB ILE B 20 2.440 8.717 -4.271 1.00 0.00 C ATOM 669 CG1 ILE B 20 2.459 9.563 -3.007 1.00 0.00 C ATOM 670 CG2 ILE B 20 3.876 8.512 -4.771 1.00 0.00 C ATOM 671 CD1 ILE B 20 3.092 8.766 -1.868 1.00 0.00 C ATOM 0 H ILE B 20 0.047 8.248 -4.456 1.00 0.00 H new ATOM 0 HA ILE B 20 1.677 10.505 -5.222 1.00 0.00 H new ATOM 0 HB ILE B 20 2.007 7.738 -4.067 1.00 0.00 H new ATOM 0 HG12 ILE B 20 3.022 10.480 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE B 20 1.444 9.857 -2.739 1.00 0.00 H new ATOM 0 HG21 ILE B 20 4.461 8.007 -4.002 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.863 7.903 -5.675 1.00 0.00 H new ATOM 0 HG23 ILE B 20 4.326 9.480 -4.992 1.00 0.00 H new ATOM 0 HD11 ILE B 20 3.105 9.373 -0.963 1.00 0.00 H new ATOM 0 HD12 ILE B 20 2.511 7.861 -1.690 1.00 0.00 H new ATOM 0 HD13 ILE B 20 4.113 8.494 -2.137 1.00 0.00 H new ATOM 683 N MET B 21 1.852 7.831 -7.123 1.00 0.00 N ATOM 684 CA MET B 21 2.321 7.396 -8.462 1.00 0.00 C ATOM 685 C MET B 21 1.638 8.230 -9.555 1.00 0.00 C ATOM 686 O MET B 21 2.101 8.298 -10.676 1.00 0.00 O ATOM 687 CB MET B 21 2.007 5.906 -8.629 1.00 0.00 C ATOM 688 CG MET B 21 0.614 5.715 -9.233 1.00 0.00 C ATOM 689 SD MET B 21 0.761 5.414 -11.011 1.00 0.00 S ATOM 690 CE MET B 21 0.524 3.621 -10.958 1.00 0.00 C ATOM 0 H MET B 21 1.371 7.116 -6.577 1.00 0.00 H new ATOM 0 HA MET B 21 3.397 7.548 -8.553 1.00 0.00 H new ATOM 0 HB2 MET B 21 2.755 5.441 -9.271 1.00 0.00 H new ATOM 0 HB3 MET B 21 2.062 5.406 -7.662 1.00 0.00 H new ATOM 0 HG2 MET B 21 0.110 4.877 -8.752 1.00 0.00 H new ATOM 0 HG3 MET B 21 0.004 6.600 -9.053 1.00 0.00 H new ATOM 0 HE1 MET B 21 0.578 3.217 -11.969 1.00 0.00 H new ATOM 0 HE2 MET B 21 1.304 3.169 -10.345 1.00 0.00 H new ATOM 0 HE3 MET B 21 -0.452 3.396 -10.528 1.00 0.00 H new