USER MOD reduce.3.24.130724 H: found=0, std=0, add=573, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 573 hydrogens (3 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 LYS NZ :NH3+ 147:sc= 0.349 (180deg=-3.78!) USER MOD Set 1.2: B 4 TYR OH : rot 180:sc= 1 USER MOD Set 2.1: A 1 MET N :NH3+ -106:sc= 1.23 (180deg=-0.713!) USER MOD Set 2.2: A 50 GLN : amide:sc= -2.06! C(o=-0.83!,f=-8.7!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= 1.67 (180deg=0.478!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 96:sc= 0.505 USER MOD Single : A 16 GLN : amide:sc= -1.22 K(o=-1.2,f=-0.19) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 75:sc= 1.17 USER MOD Single : A 25 MET CE :methyl -179:sc= -8.76! (180deg=-8.81!) USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 1.3 (180deg=1.14) USER MOD Single : A 27 LYS NZ :NH3+ 139:sc= 0.0191 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 174:sc= -2.47! USER MOD Single : A 35 ASN : amide:sc= 0.286 K(o=0.29,f=-9.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -40:sc= 0.0819 USER MOD Single : A 38 ASN : amide:sc= -0.986 K(o=-0.99,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.96 K(o=-3,f=-3.6) USER MOD Single : A 57 TYR OH : rot 19:sc= 0.316 USER MOD Single : A 59 LYS NZ :NH3+ 140:sc= 0.0522 (180deg=-0.0318) USER MOD Single : A 60 LYS NZ :NH3+ 146:sc= 1.21 (180deg=-1.11) USER MOD Single : B 3 SER OG : rot 180:sc= 0 USER MOD Single : B 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.370 -8.767 -2.149 1.00 4.72 N ATOM 2 CA MET A 1 -11.784 -9.104 -2.429 1.00 3.91 C ATOM 3 C MET A 1 -12.728 -8.115 -1.755 1.00 3.33 C ATOM 4 O MET A 1 -13.696 -8.508 -1.096 1.00 3.61 O ATOM 5 CB MET A 1 -12.096 -10.520 -1.948 1.00 4.55 C ATOM 6 CG MET A 1 -11.805 -11.600 -2.978 1.00 4.71 C ATOM 7 SD MET A 1 -12.716 -11.369 -4.517 1.00 4.13 S ATOM 8 CE MET A 1 -12.607 -13.015 -5.218 1.00 4.87 C ATOM 0 H1 MET A 1 -9.936 -8.355 -3.000 1.00 4.72 H new ATOM 0 H2 MET A 1 -10.325 -8.080 -1.369 1.00 4.72 H new ATOM 0 H3 MET A 1 -9.854 -9.629 -1.881 1.00 4.72 H new ATOM 0 HA MET A 1 -11.934 -9.047 -3.507 1.00 3.91 H new ATOM 0 HB2 MET A 1 -11.515 -10.724 -1.049 1.00 4.55 H new ATOM 0 HB3 MET A 1 -13.148 -10.574 -1.667 1.00 4.55 H new ATOM 0 HG2 MET A 1 -10.736 -11.611 -3.193 1.00 4.71 H new ATOM 0 HG3 MET A 1 -12.056 -12.573 -2.556 1.00 4.71 H new ATOM 0 HE1 MET A 1 -13.125 -13.037 -6.177 1.00 4.87 H new ATOM 0 HE2 MET A 1 -11.560 -13.279 -5.365 1.00 4.87 H new ATOM 0 HE3 MET A 1 -13.070 -13.731 -4.539 1.00 4.87 H new ATOM 20 N ASP A 2 -12.456 -6.833 -1.920 1.00 2.92 N ATOM 21 CA ASP A 2 -13.296 -5.798 -1.328 1.00 2.35 C ATOM 22 C ASP A 2 -13.584 -4.719 -2.358 1.00 1.49 C ATOM 23 O ASP A 2 -13.039 -4.742 -3.462 1.00 2.19 O ATOM 24 CB ASP A 2 -12.634 -5.178 -0.085 1.00 3.12 C ATOM 25 CG ASP A 2 -13.646 -4.612 0.891 1.00 3.49 C ATOM 26 OD1 ASP A 2 -14.205 -5.389 1.690 1.00 3.78 O ATOM 27 OD2 ASP A 2 -13.887 -3.385 0.874 1.00 3.74 O ATOM 0 H ASP A 2 -11.663 -6.481 -2.457 1.00 2.92 H new ATOM 0 HA ASP A 2 -14.231 -6.260 -1.012 1.00 2.35 H new ATOM 0 HB2 ASP A 2 -12.033 -5.935 0.418 1.00 3.12 H new ATOM 0 HB3 ASP A 2 -11.953 -4.386 -0.397 1.00 3.12 H new ATOM 32 N GLU A 3 -14.451 -3.789 -2.004 1.00 1.10 N ATOM 33 CA GLU A 3 -14.798 -2.694 -2.905 1.00 1.61 C ATOM 34 C GLU A 3 -14.422 -1.365 -2.256 1.00 1.59 C ATOM 35 O GLU A 3 -15.177 -0.389 -2.318 1.00 2.54 O ATOM 36 CB GLU A 3 -16.296 -2.730 -3.249 1.00 2.55 C ATOM 37 CG GLU A 3 -16.682 -1.887 -4.456 1.00 3.11 C ATOM 38 CD GLU A 3 -18.147 -2.027 -4.805 1.00 3.06 C ATOM 39 OE1 GLU A 3 -18.637 -3.174 -4.875 1.00 2.92 O ATOM 40 OE2 GLU A 3 -18.821 -0.994 -4.999 1.00 3.62 O ATOM 0 H GLU A 3 -14.929 -3.765 -1.103 1.00 1.10 H new ATOM 0 HA GLU A 3 -14.241 -2.805 -3.835 1.00 1.61 H new ATOM 0 HB2 GLU A 3 -16.590 -3.763 -3.433 1.00 2.55 H new ATOM 0 HB3 GLU A 3 -16.864 -2.387 -2.384 1.00 2.55 H new ATOM 0 HG2 GLU A 3 -16.457 -0.840 -4.253 1.00 3.11 H new ATOM 0 HG3 GLU A 3 -16.076 -2.183 -5.313 1.00 3.11 H new ATOM 47 N THR A 4 -13.241 -1.339 -1.632 1.00 0.85 N ATOM 48 CA THR A 4 -12.744 -0.145 -0.956 1.00 0.76 C ATOM 49 C THR A 4 -13.767 0.358 0.073 1.00 0.68 C ATOM 50 O THR A 4 -14.075 1.552 0.138 1.00 0.74 O ATOM 51 CB THR A 4 -12.411 0.959 -1.996 1.00 0.87 C ATOM 52 OG1 THR A 4 -11.938 0.347 -3.203 1.00 1.41 O ATOM 53 CG2 THR A 4 -11.352 1.934 -1.495 1.00 1.48 C ATOM 0 H THR A 4 -12.610 -2.139 -1.583 1.00 0.85 H new ATOM 0 HA THR A 4 -11.829 -0.399 -0.421 1.00 0.76 H new ATOM 0 HB THR A 4 -13.327 1.522 -2.173 1.00 0.87 H new ATOM 0 HG1 THR A 4 -11.729 1.042 -3.862 1.00 1.41 H new ATOM 0 HG21 THR A 4 -11.157 2.685 -2.261 1.00 1.48 H new ATOM 0 HG22 THR A 4 -11.708 2.424 -0.589 1.00 1.48 H new ATOM 0 HG23 THR A 4 -10.432 1.391 -1.276 1.00 1.48 H new ATOM 61 N GLY A 5 -14.288 -0.566 0.883 1.00 0.68 N ATOM 62 CA GLY A 5 -15.276 -0.206 1.885 1.00 0.70 C ATOM 63 C GLY A 5 -14.882 -0.640 3.285 1.00 0.66 C ATOM 64 O GLY A 5 -15.369 -1.653 3.784 1.00 0.77 O ATOM 0 H GLY A 5 -14.042 -1.556 0.861 1.00 0.68 H new ATOM 0 HA2 GLY A 5 -15.422 0.874 1.872 1.00 0.70 H new ATOM 0 HA3 GLY A 5 -16.232 -0.660 1.625 1.00 0.70 H new ATOM 68 N LYS A 6 -13.986 0.134 3.895 1.00 0.68 N ATOM 69 CA LYS A 6 -13.473 -0.095 5.250 1.00 0.71 C ATOM 70 C LYS A 6 -12.332 0.869 5.494 1.00 0.50 C ATOM 71 O LYS A 6 -12.394 2.018 5.059 1.00 0.49 O ATOM 72 CB LYS A 6 -13.033 -1.552 5.460 1.00 0.88 C ATOM 73 CG LYS A 6 -12.027 -2.075 4.446 1.00 0.97 C ATOM 74 CD LYS A 6 -11.869 -3.595 4.518 1.00 1.03 C ATOM 75 CE LYS A 6 -13.146 -4.301 4.977 1.00 1.68 C ATOM 76 NZ LYS A 6 -14.275 -4.137 4.019 1.00 2.21 N ATOM 0 H LYS A 6 -13.585 0.960 3.451 1.00 0.68 H new ATOM 0 HA LYS A 6 -14.270 0.084 5.972 1.00 0.71 H new ATOM 0 HB2 LYS A 6 -12.602 -1.645 6.457 1.00 0.88 H new ATOM 0 HB3 LYS A 6 -13.917 -2.189 5.434 1.00 0.88 H new ATOM 0 HG2 LYS A 6 -12.345 -1.792 3.443 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -11.060 -1.603 4.619 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -11.583 -3.973 3.537 1.00 1.03 H new ATOM 0 HD3 LYS A 6 -11.057 -3.840 5.203 1.00 1.03 H new ATOM 0 HE2 LYS A 6 -12.940 -5.363 5.110 1.00 1.68 H new ATOM 0 HE3 LYS A 6 -13.442 -3.909 5.950 1.00 1.68 H new ATOM 0 HZ1 LYS A 6 -15.171 -4.358 4.498 1.00 2.21 H new ATOM 0 HZ2 LYS A 6 -14.299 -3.156 3.675 1.00 2.21 H new ATOM 0 HZ3 LYS A 6 -14.144 -4.783 3.214 1.00 2.21 H new ATOM 90 N GLU A 7 -11.329 0.421 6.213 1.00 0.40 N ATOM 91 CA GLU A 7 -10.148 1.239 6.479 1.00 0.30 C ATOM 92 C GLU A 7 -9.580 1.708 5.147 1.00 0.21 C ATOM 93 O GLU A 7 -9.300 0.886 4.274 1.00 0.27 O ATOM 94 CB GLU A 7 -9.096 0.422 7.228 1.00 0.41 C ATOM 95 CG GLU A 7 -8.557 1.080 8.490 1.00 0.62 C ATOM 96 CD GLU A 7 -8.465 2.590 8.392 1.00 0.89 C ATOM 97 OE1 GLU A 7 -7.479 3.095 7.824 1.00 1.75 O ATOM 98 OE2 GLU A 7 -9.368 3.276 8.914 1.00 1.62 O ATOM 0 H GLU A 7 -11.299 -0.509 6.630 1.00 0.40 H new ATOM 0 HA GLU A 7 -10.423 2.094 7.096 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.527 -0.543 7.494 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.263 0.224 6.554 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.199 0.817 9.330 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.568 0.677 8.706 1.00 0.62 H new ATOM 105 N LEU A 8 -9.436 3.010 4.968 1.00 0.28 N ATOM 106 CA LEU A 8 -8.931 3.528 3.707 1.00 0.22 C ATOM 107 C LEU A 8 -7.705 4.387 3.881 1.00 0.18 C ATOM 108 O LEU A 8 -7.441 4.943 4.951 1.00 0.23 O ATOM 109 CB LEU A 8 -10.003 4.324 2.978 1.00 0.25 C ATOM 110 CG LEU A 8 -11.261 3.527 2.674 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.351 4.403 2.074 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.945 2.358 1.758 1.00 0.32 C ATOM 0 H LEU A 8 -9.657 3.719 5.667 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.650 2.659 3.113 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.271 5.191 3.581 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.589 4.701 2.043 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.639 3.136 3.619 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.234 3.797 1.871 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.609 5.196 2.777 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -11.992 4.845 1.144 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.858 1.800 1.552 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.529 2.731 0.822 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.220 1.703 2.241 1.00 0.32 H new ATOM 124 N VAL A 9 -6.981 4.506 2.793 1.00 0.13 N ATOM 125 CA VAL A 9 -5.761 5.287 2.757 1.00 0.12 C ATOM 126 C VAL A 9 -5.614 6.021 1.441 1.00 0.11 C ATOM 127 O VAL A 9 -6.203 5.642 0.426 1.00 0.11 O ATOM 128 CB VAL A 9 -4.502 4.427 2.966 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.268 4.163 4.434 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.601 3.127 2.195 1.00 0.13 C ATOM 0 H VAL A 9 -7.219 4.064 1.905 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.846 5.998 3.579 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.647 4.984 2.582 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.373 3.553 4.556 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.136 5.110 4.957 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.126 3.635 4.850 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.699 2.537 2.359 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.470 2.565 2.539 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.706 3.342 1.131 1.00 0.13 H new ATOM 140 N LEU A 10 -4.813 7.064 1.475 1.00 0.11 N ATOM 141 CA LEU A 10 -4.551 7.874 0.300 1.00 0.11 C ATOM 142 C LEU A 10 -3.119 7.666 -0.162 1.00 0.11 C ATOM 143 O LEU A 10 -2.202 7.671 0.660 1.00 0.12 O ATOM 144 CB LEU A 10 -4.779 9.350 0.619 1.00 0.13 C ATOM 145 CG LEU A 10 -4.349 10.323 -0.476 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.454 10.497 -1.504 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.955 11.658 0.129 1.00 0.18 C ATOM 0 H LEU A 10 -4.325 7.376 2.315 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.233 7.572 -0.495 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.839 9.502 0.823 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.240 9.596 1.534 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.479 9.909 -0.986 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.127 11.194 -2.275 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.682 9.533 -1.959 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.347 10.888 -1.016 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.651 12.341 -0.664 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.805 12.080 0.665 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.125 11.513 0.821 1.00 0.18 H new ATOM 159 N ALA A 11 -2.935 7.459 -1.457 1.00 0.11 N ATOM 160 CA ALA A 11 -1.605 7.263 -2.007 1.00 0.12 C ATOM 161 C ALA A 11 -0.913 8.604 -2.229 1.00 0.12 C ATOM 162 O ALA A 11 -1.288 9.368 -3.125 1.00 0.14 O ATOM 163 CB ALA A 11 -1.677 6.487 -3.311 1.00 0.13 C ATOM 0 H ALA A 11 -3.688 7.423 -2.144 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.021 6.686 -1.290 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.671 6.350 -3.709 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.132 5.513 -3.130 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.279 7.041 -4.031 1.00 0.13 H new ATOM 169 N LEU A 12 0.082 8.892 -1.400 1.00 0.13 N ATOM 170 CA LEU A 12 0.832 10.136 -1.483 1.00 0.14 C ATOM 171 C LEU A 12 1.718 10.194 -2.718 1.00 0.15 C ATOM 172 O LEU A 12 1.916 11.262 -3.300 1.00 0.19 O ATOM 173 CB LEU A 12 1.705 10.305 -0.238 1.00 0.16 C ATOM 174 CG LEU A 12 0.965 10.794 1.008 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.001 9.743 1.520 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.955 11.192 2.097 1.00 0.21 C ATOM 0 H LEU A 12 0.391 8.270 -0.653 1.00 0.13 H new ATOM 0 HA LEU A 12 0.103 10.944 -1.550 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.176 9.349 -0.011 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.505 11.009 -0.467 1.00 0.16 H new ATOM 0 HG LEU A 12 0.384 11.674 0.730 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.512 10.119 2.406 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.735 9.516 0.747 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.549 8.837 1.776 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.410 11.537 2.976 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.567 10.331 2.365 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.597 11.993 1.730 1.00 0.21 H new ATOM 188 N TYR A 13 2.269 9.056 -3.113 1.00 0.15 N ATOM 189 CA TYR A 13 3.154 9.009 -4.266 1.00 0.17 C ATOM 190 C TYR A 13 2.907 7.753 -5.084 1.00 0.16 C ATOM 191 O TYR A 13 2.161 6.868 -4.669 1.00 0.16 O ATOM 192 CB TYR A 13 4.629 9.042 -3.829 1.00 0.19 C ATOM 193 CG TYR A 13 4.878 9.729 -2.500 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.023 11.109 -2.422 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.970 8.995 -1.323 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.251 11.736 -1.214 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.196 9.616 -0.110 1.00 0.19 C ATOM 198 CZ TYR A 13 5.337 10.986 -0.061 1.00 0.21 C ATOM 199 OH TYR A 13 5.561 11.610 1.148 1.00 0.24 O ATOM 0 H TYR A 13 2.120 8.157 -2.654 1.00 0.15 H new ATOM 0 HA TYR A 13 2.941 9.886 -4.877 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.000 8.019 -3.769 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.211 9.548 -4.599 1.00 0.19 H new ATOM 0 HD1 TYR A 13 4.956 11.701 -3.323 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.863 7.921 -1.358 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.362 12.810 -1.172 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.262 9.031 0.795 1.00 0.19 H new ATOM 0 HH TYR A 13 5.593 10.939 1.861 1.00 0.24 H new ATOM 209 N ASP A 14 3.533 7.693 -6.248 1.00 0.17 N ATOM 210 CA ASP A 14 3.424 6.547 -7.121 1.00 0.17 C ATOM 211 C ASP A 14 4.380 5.479 -6.642 1.00 0.16 C ATOM 212 O ASP A 14 5.471 5.775 -6.155 1.00 0.21 O ATOM 213 CB ASP A 14 3.753 6.927 -8.572 1.00 0.23 C ATOM 214 CG ASP A 14 5.095 7.612 -8.703 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.158 8.845 -8.500 1.00 2.02 O ATOM 216 OD2 ASP A 14 6.095 6.926 -9.009 1.00 1.06 O ATOM 0 H ASP A 14 4.129 8.438 -6.609 1.00 0.17 H new ATOM 0 HA ASP A 14 2.399 6.176 -7.095 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.746 6.029 -9.190 1.00 0.23 H new ATOM 0 HB3 ASP A 14 2.974 7.585 -8.957 1.00 0.23 H new ATOM 221 N TYR A 15 3.960 4.248 -6.762 1.00 0.13 N ATOM 222 CA TYR A 15 4.772 3.124 -6.343 1.00 0.12 C ATOM 223 C TYR A 15 4.543 1.934 -7.264 1.00 0.14 C ATOM 224 O TYR A 15 3.421 1.697 -7.712 1.00 0.18 O ATOM 225 CB TYR A 15 4.447 2.728 -4.901 1.00 0.13 C ATOM 226 CG TYR A 15 5.225 1.521 -4.445 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.592 1.602 -4.240 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.599 0.297 -4.247 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.318 0.501 -3.848 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.319 -0.813 -3.857 1.00 0.26 C ATOM 231 CZ TYR A 15 6.680 -0.706 -3.658 1.00 0.29 C ATOM 232 OH TYR A 15 7.402 -1.808 -3.275 1.00 0.37 O ATOM 0 H TYR A 15 3.052 3.991 -7.150 1.00 0.13 H new ATOM 0 HA TYR A 15 5.819 3.424 -6.397 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.663 3.567 -4.240 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.380 2.522 -4.816 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.097 2.545 -4.390 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.533 0.213 -4.401 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.383 0.582 -3.690 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.821 -1.760 -3.708 1.00 0.26 H new ATOM 0 HH TYR A 15 7.357 -1.906 -2.301 1.00 0.37 H new ATOM 242 N GLN A 16 5.599 1.182 -7.536 1.00 0.14 N ATOM 243 CA GLN A 16 5.498 0.014 -8.397 1.00 0.18 C ATOM 244 C GLN A 16 5.877 -1.236 -7.619 1.00 0.16 C ATOM 245 O GLN A 16 6.832 -1.226 -6.839 1.00 0.18 O ATOM 246 CB GLN A 16 6.399 0.172 -9.621 1.00 0.25 C ATOM 247 CG GLN A 16 5.921 -0.622 -10.826 1.00 0.65 C ATOM 248 CD GLN A 16 5.430 0.266 -11.955 1.00 0.91 C ATOM 249 OE1 GLN A 16 5.492 -0.108 -13.126 1.00 1.25 O ATOM 250 NE2 GLN A 16 4.943 1.450 -11.615 1.00 1.92 N ATOM 0 H GLN A 16 6.535 1.360 -7.173 1.00 0.14 H new ATOM 0 HA GLN A 16 4.468 -0.081 -8.740 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.455 1.227 -9.889 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.409 -0.145 -9.363 1.00 0.25 H new ATOM 0 HG2 GLN A 16 6.736 -1.248 -11.190 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.117 -1.291 -10.519 1.00 0.65 H new ATOM 0 HE21 GLN A 16 4.908 1.724 -10.633 1.00 1.92 H new ATOM 0 HE22 GLN A 16 4.603 2.087 -12.335 1.00 1.92 H new ATOM 259 N GLU A 17 5.121 -2.304 -7.827 1.00 0.16 N ATOM 260 CA GLU A 17 5.364 -3.568 -7.145 1.00 0.17 C ATOM 261 C GLU A 17 6.726 -4.151 -7.522 1.00 0.19 C ATOM 262 O GLU A 17 7.223 -3.930 -8.628 1.00 0.24 O ATOM 263 CB GLU A 17 4.256 -4.565 -7.493 1.00 0.19 C ATOM 264 CG GLU A 17 4.122 -4.836 -8.984 1.00 0.25 C ATOM 265 CD GLU A 17 2.772 -5.409 -9.358 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.746 -4.752 -9.079 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.724 -6.520 -9.928 1.00 0.56 O ATOM 0 H GLU A 17 4.328 -2.320 -8.468 1.00 0.16 H new ATOM 0 HA GLU A 17 5.364 -3.380 -6.071 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.451 -5.506 -6.978 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.307 -4.186 -7.115 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.282 -3.908 -9.533 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.904 -5.529 -9.294 1.00 0.25 H new ATOM 274 N LYS A 18 7.328 -4.879 -6.595 1.00 0.23 N ATOM 275 CA LYS A 18 8.621 -5.502 -6.843 1.00 0.27 C ATOM 276 C LYS A 18 8.447 -7.010 -6.958 1.00 0.36 C ATOM 277 O LYS A 18 8.981 -7.641 -7.866 1.00 0.47 O ATOM 278 CB LYS A 18 9.619 -5.169 -5.729 1.00 0.33 C ATOM 279 CG LYS A 18 9.731 -3.676 -5.422 1.00 0.32 C ATOM 280 CD LYS A 18 10.697 -3.402 -4.277 1.00 0.43 C ATOM 281 CE LYS A 18 10.120 -3.820 -2.926 1.00 0.53 C ATOM 282 NZ LYS A 18 10.192 -5.292 -2.711 1.00 0.63 N ATOM 0 H LYS A 18 6.944 -5.053 -5.666 1.00 0.23 H new ATOM 0 HA LYS A 18 9.020 -5.109 -7.778 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.324 -5.695 -4.821 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.602 -5.546 -6.011 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.066 -3.146 -6.314 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.747 -3.283 -5.168 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.630 -3.938 -4.454 1.00 0.43 H new ATOM 0 HD3 LYS A 18 10.939 -2.340 -4.254 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.663 -3.312 -2.129 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.081 -3.496 -2.861 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.338 -5.488 -1.700 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.303 -5.732 -3.024 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.984 -5.684 -3.258 1.00 0.63 H new ATOM 296 N SER A 19 7.686 -7.578 -6.036 1.00 0.38 N ATOM 297 CA SER A 19 7.423 -9.002 -6.031 1.00 0.47 C ATOM 298 C SER A 19 5.912 -9.234 -6.034 1.00 0.34 C ATOM 299 O SER A 19 5.144 -8.277 -5.892 1.00 0.25 O ATOM 300 CB SER A 19 8.082 -9.645 -4.807 1.00 0.62 C ATOM 301 OG SER A 19 7.585 -9.093 -3.597 1.00 0.71 O ATOM 0 H SER A 19 7.237 -7.066 -5.276 1.00 0.38 H new ATOM 0 HA SER A 19 7.846 -9.465 -6.923 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.902 -10.720 -4.818 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.161 -9.502 -4.857 1.00 0.62 H new ATOM 0 HG SER A 19 8.024 -9.526 -2.835 1.00 0.71 H new ATOM 307 N PRO A 20 5.453 -10.490 -6.209 1.00 0.41 N ATOM 308 CA PRO A 20 4.018 -10.826 -6.225 1.00 0.39 C ATOM 309 C PRO A 20 3.282 -10.408 -4.951 1.00 0.30 C ATOM 310 O PRO A 20 2.052 -10.368 -4.925 1.00 0.37 O ATOM 311 CB PRO A 20 4.024 -12.351 -6.361 1.00 0.49 C ATOM 312 CG PRO A 20 5.307 -12.649 -7.044 1.00 0.62 C ATOM 313 CD PRO A 20 6.282 -11.692 -6.441 1.00 0.58 C ATOM 0 HA PRO A 20 3.493 -10.302 -7.024 1.00 0.39 H new ATOM 0 HB2 PRO A 20 3.968 -12.838 -5.387 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.172 -12.703 -6.943 1.00 0.49 H new ATOM 0 HG2 PRO A 20 5.613 -13.683 -6.881 1.00 0.62 H new ATOM 0 HG3 PRO A 20 5.226 -12.507 -8.122 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.707 -12.077 -5.514 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.116 -11.486 -7.112 1.00 0.58 H new ATOM 321 N ALA A 21 4.031 -10.097 -3.900 1.00 0.24 N ATOM 322 CA ALA A 21 3.432 -9.685 -2.637 1.00 0.24 C ATOM 323 C ALA A 21 3.139 -8.189 -2.623 1.00 0.19 C ATOM 324 O ALA A 21 2.362 -7.721 -1.802 1.00 0.30 O ATOM 325 CB ALA A 21 4.329 -10.054 -1.464 1.00 0.39 C ATOM 0 H ALA A 21 5.051 -10.122 -3.897 1.00 0.24 H new ATOM 0 HA ALA A 21 2.487 -10.218 -2.535 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.860 -9.736 -0.533 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.478 -11.134 -1.445 1.00 0.39 H new ATOM 0 HB3 ALA A 21 5.293 -9.557 -1.573 1.00 0.39 H new ATOM 331 N GLU A 22 3.750 -7.447 -3.535 1.00 0.22 N ATOM 332 CA GLU A 22 3.537 -6.000 -3.603 1.00 0.16 C ATOM 333 C GLU A 22 2.555 -5.656 -4.715 1.00 0.13 C ATOM 334 O GLU A 22 2.402 -6.419 -5.671 1.00 0.17 O ATOM 335 CB GLU A 22 4.855 -5.239 -3.833 1.00 0.22 C ATOM 336 CG GLU A 22 5.756 -5.159 -2.605 1.00 0.20 C ATOM 337 CD GLU A 22 6.830 -6.226 -2.593 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.631 -6.286 -3.555 1.00 0.95 O ATOM 339 OE2 GLU A 22 6.891 -7.001 -1.623 1.00 0.66 O ATOM 0 H GLU A 22 4.394 -7.815 -4.236 1.00 0.22 H new ATOM 0 HA GLU A 22 3.125 -5.691 -2.642 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.404 -5.723 -4.641 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.623 -4.227 -4.166 1.00 0.22 H new ATOM 0 HG2 GLU A 22 6.226 -4.176 -2.569 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.146 -5.254 -1.706 1.00 0.20 H new ATOM 346 N VAL A 23 1.888 -4.516 -4.587 1.00 0.10 N ATOM 347 CA VAL A 23 0.939 -4.067 -5.597 1.00 0.10 C ATOM 348 C VAL A 23 1.297 -2.658 -6.062 1.00 0.11 C ATOM 349 O VAL A 23 1.892 -1.882 -5.313 1.00 0.18 O ATOM 350 CB VAL A 23 -0.527 -4.100 -5.093 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.090 -5.503 -5.164 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.654 -3.549 -3.681 1.00 0.11 C ATOM 0 H VAL A 23 1.987 -3.885 -3.792 1.00 0.10 H new ATOM 0 HA VAL A 23 1.009 -4.763 -6.433 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.108 -3.456 -5.753 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.119 -5.501 -4.805 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.066 -5.853 -6.196 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.490 -6.168 -4.542 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.697 -3.590 -3.367 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.046 -4.146 -3.001 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.310 -2.515 -3.662 1.00 0.11 H new ATOM 362 N THR A 24 0.952 -2.343 -7.300 1.00 0.13 N ATOM 363 CA THR A 24 1.250 -1.039 -7.877 1.00 0.13 C ATOM 364 C THR A 24 0.144 -0.024 -7.571 1.00 0.14 C ATOM 365 O THR A 24 -1.045 -0.330 -7.690 1.00 0.19 O ATOM 366 CB THR A 24 1.447 -1.166 -9.401 1.00 0.16 C ATOM 367 OG1 THR A 24 2.454 -2.155 -9.680 1.00 0.21 O ATOM 368 CG2 THR A 24 1.843 0.163 -10.031 1.00 0.17 C ATOM 0 H THR A 24 0.461 -2.977 -7.930 1.00 0.13 H new ATOM 0 HA THR A 24 2.172 -0.675 -7.424 1.00 0.13 H new ATOM 0 HB THR A 24 0.496 -1.472 -9.836 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.080 -3.050 -9.541 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.972 0.032 -11.105 1.00 0.17 H new ATOM 0 HG22 THR A 24 1.061 0.900 -9.847 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.779 0.509 -9.592 1.00 0.17 H new ATOM 376 N MET A 25 0.548 1.184 -7.183 1.00 0.14 N ATOM 377 CA MET A 25 -0.392 2.252 -6.852 1.00 0.15 C ATOM 378 C MET A 25 0.066 3.572 -7.463 1.00 0.15 C ATOM 379 O MET A 25 1.241 3.733 -7.807 1.00 0.18 O ATOM 380 CB MET A 25 -0.530 2.408 -5.331 1.00 0.18 C ATOM 381 CG MET A 25 0.724 2.956 -4.660 1.00 0.20 C ATOM 382 SD MET A 25 0.406 3.707 -3.051 1.00 0.30 S ATOM 383 CE MET A 25 -0.683 2.501 -2.305 1.00 0.56 C ATOM 0 H MET A 25 1.529 1.449 -7.090 1.00 0.14 H new ATOM 0 HA MET A 25 -1.364 1.983 -7.266 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.367 3.072 -5.116 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.772 1.439 -4.895 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.445 2.148 -4.539 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.183 3.697 -5.314 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.977 2.841 -1.312 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.571 2.380 -2.925 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.166 1.545 -2.223 1.00 0.56 H new ATOM 393 N LYS A 26 -0.859 4.516 -7.600 1.00 0.17 N ATOM 394 CA LYS A 26 -0.540 5.818 -8.168 1.00 0.19 C ATOM 395 C LYS A 26 -1.016 6.929 -7.244 1.00 0.18 C ATOM 396 O LYS A 26 -1.948 6.736 -6.464 1.00 0.19 O ATOM 397 CB LYS A 26 -1.186 6.001 -9.549 1.00 0.23 C ATOM 398 CG LYS A 26 -0.827 4.917 -10.546 1.00 0.43 C ATOM 399 CD LYS A 26 -1.899 3.850 -10.583 1.00 0.70 C ATOM 400 CE LYS A 26 -3.135 4.344 -11.318 1.00 1.43 C ATOM 401 NZ LYS A 26 -4.374 3.676 -10.847 1.00 2.63 N ATOM 0 H LYS A 26 -1.835 4.403 -7.325 1.00 0.17 H new ATOM 0 HA LYS A 26 0.543 5.869 -8.280 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.269 6.028 -9.431 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -0.885 6.967 -9.954 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.706 5.353 -11.538 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.130 4.470 -10.276 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -1.512 2.957 -11.075 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -2.167 3.563 -9.566 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -3.231 5.421 -11.181 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -3.014 4.169 -12.387 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -5.025 3.548 -11.648 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -4.136 2.748 -10.442 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -4.830 4.264 -10.120 1.00 2.63 H new ATOM 415 N LYS A 27 -0.374 8.085 -7.336 1.00 0.20 N ATOM 416 CA LYS A 27 -0.742 9.241 -6.525 1.00 0.21 C ATOM 417 C LYS A 27 -2.184 9.649 -6.821 1.00 0.20 C ATOM 418 O LYS A 27 -2.559 9.844 -7.981 1.00 0.23 O ATOM 419 CB LYS A 27 0.215 10.412 -6.815 1.00 0.28 C ATOM 420 CG LYS A 27 -0.364 11.792 -6.530 1.00 0.30 C ATOM 421 CD LYS A 27 -0.351 12.117 -5.050 1.00 0.43 C ATOM 422 CE LYS A 27 -0.455 13.612 -4.811 1.00 0.98 C ATOM 423 NZ LYS A 27 0.097 13.998 -3.486 1.00 1.29 N ATOM 0 H LYS A 27 0.410 8.249 -7.968 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.663 8.976 -5.471 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.118 10.282 -6.219 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.515 10.368 -7.862 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.209 12.545 -7.072 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.387 11.840 -6.903 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.180 11.610 -4.557 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.567 11.738 -4.601 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.081 14.144 -5.597 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.499 13.918 -4.873 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 0.641 14.879 -3.580 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -0.683 14.143 -2.814 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 0.720 13.242 -3.136 1.00 1.29 H new ATOM 437 N GLY A 28 -2.991 9.752 -5.775 1.00 0.21 N ATOM 438 CA GLY A 28 -4.382 10.139 -5.958 1.00 0.23 C ATOM 439 C GLY A 28 -5.324 8.950 -5.916 1.00 0.23 C ATOM 440 O GLY A 28 -6.534 9.104 -6.080 1.00 0.29 O ATOM 0 H GLY A 28 -2.714 9.577 -4.809 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.664 10.850 -5.181 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.491 10.652 -6.914 1.00 0.23 H new ATOM 444 N ASP A 29 -4.772 7.764 -5.690 1.00 0.21 N ATOM 445 CA ASP A 29 -5.567 6.542 -5.632 1.00 0.22 C ATOM 446 C ASP A 29 -5.967 6.244 -4.197 1.00 0.19 C ATOM 447 O ASP A 29 -5.185 6.458 -3.268 1.00 0.20 O ATOM 448 CB ASP A 29 -4.781 5.353 -6.199 1.00 0.24 C ATOM 449 CG ASP A 29 -5.549 4.575 -7.254 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.582 3.961 -6.918 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.115 4.560 -8.428 1.00 0.80 O ATOM 0 H ASP A 29 -3.773 7.622 -5.543 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.462 6.693 -6.235 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.848 5.716 -6.632 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.514 4.681 -5.384 1.00 0.24 H new ATOM 456 N ILE A 30 -7.190 5.772 -4.013 1.00 0.19 N ATOM 457 CA ILE A 30 -7.686 5.431 -2.689 1.00 0.18 C ATOM 458 C ILE A 30 -7.548 3.925 -2.491 1.00 0.17 C ATOM 459 O ILE A 30 -8.165 3.128 -3.202 1.00 0.23 O ATOM 460 CB ILE A 30 -9.162 5.880 -2.474 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.273 7.403 -2.260 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.777 5.156 -1.284 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.761 8.248 -3.411 1.00 0.22 C ATOM 0 H ILE A 30 -7.859 5.616 -4.767 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.091 5.966 -1.949 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.709 5.620 -3.381 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.318 7.655 -2.080 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.721 7.670 -1.359 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.808 5.484 -1.152 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.759 4.081 -1.463 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.205 5.384 -0.384 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.881 9.304 -3.168 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.706 8.032 -3.580 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.328 8.016 -4.313 1.00 0.22 H new ATOM 475 N LEU A 31 -6.726 3.545 -1.531 1.00 0.15 N ATOM 476 CA LEU A 31 -6.462 2.139 -1.258 1.00 0.15 C ATOM 477 C LEU A 31 -7.254 1.633 -0.061 1.00 0.14 C ATOM 478 O LEU A 31 -7.528 2.377 0.880 1.00 0.17 O ATOM 479 CB LEU A 31 -4.974 1.928 -0.975 1.00 0.16 C ATOM 480 CG LEU A 31 -4.051 1.760 -2.189 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.275 0.410 -2.840 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.233 2.885 -3.200 1.00 0.18 C ATOM 0 H LEU A 31 -6.225 4.192 -0.922 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.768 1.581 -2.143 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.616 2.777 -0.392 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.871 1.044 -0.346 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.023 1.811 -1.832 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.613 0.306 -3.700 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -4.062 -0.381 -2.121 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.311 0.332 -3.169 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.561 2.728 -4.044 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.264 2.893 -3.554 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.004 3.840 -2.727 1.00 0.18 H new ATOM 494 N THR A 32 -7.620 0.368 -0.121 1.00 0.16 N ATOM 495 CA THR A 32 -8.332 -0.287 0.961 1.00 0.16 C ATOM 496 C THR A 32 -7.339 -0.955 1.903 1.00 0.14 C ATOM 497 O THR A 32 -6.572 -1.817 1.480 1.00 0.15 O ATOM 498 CB THR A 32 -9.283 -1.361 0.418 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.885 -0.915 -0.801 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.356 -1.685 1.440 1.00 0.20 C ATOM 0 H THR A 32 -7.433 -0.236 -0.921 1.00 0.16 H new ATOM 0 HA THR A 32 -8.908 0.471 1.491 1.00 0.16 H new ATOM 0 HB THR A 32 -8.708 -2.265 0.219 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.414 -1.643 -1.190 1.00 0.27 H new ATOM 0 HG21 THR A 32 -11.022 -2.449 1.039 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.889 -2.054 2.353 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.929 -0.785 1.664 1.00 0.20 H new ATOM 508 N LEU A 33 -7.353 -0.567 3.169 1.00 0.13 N ATOM 509 CA LEU A 33 -6.434 -1.134 4.147 1.00 0.12 C ATOM 510 C LEU A 33 -6.880 -2.523 4.571 1.00 0.13 C ATOM 511 O LEU A 33 -7.976 -2.703 5.107 1.00 0.20 O ATOM 512 CB LEU A 33 -6.314 -0.240 5.380 1.00 0.13 C ATOM 513 CG LEU A 33 -4.995 0.520 5.528 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.971 1.239 6.862 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.795 -0.411 5.417 1.00 0.13 C ATOM 0 H LEU A 33 -7.989 0.137 3.544 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.457 -1.203 3.668 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.128 0.484 5.360 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.457 -0.857 6.267 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.928 1.244 4.716 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -4.031 1.780 6.967 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.802 1.942 6.911 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -5.063 0.512 7.669 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.876 0.165 5.527 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.846 -1.166 6.202 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.802 -0.899 4.443 1.00 0.13 H new ATOM 527 N LEU A 34 -6.025 -3.496 4.322 1.00 0.13 N ATOM 528 CA LEU A 34 -6.306 -4.877 4.676 1.00 0.14 C ATOM 529 C LEU A 34 -5.550 -5.253 5.943 1.00 0.16 C ATOM 530 O LEU A 34 -6.088 -5.911 6.833 1.00 0.19 O ATOM 531 CB LEU A 34 -5.912 -5.801 3.521 1.00 0.15 C ATOM 532 CG LEU A 34 -6.461 -5.393 2.154 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.946 -6.333 1.083 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.984 -5.372 2.160 1.00 0.20 C ATOM 0 H LEU A 34 -5.121 -3.355 3.871 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.374 -4.990 4.863 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.824 -5.841 3.462 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.257 -6.810 3.748 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.113 -4.384 1.933 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.344 -6.033 0.114 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.857 -6.293 1.057 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.266 -7.350 1.307 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.348 -5.079 1.175 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.361 -6.365 2.405 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.335 -4.657 2.904 1.00 0.20 H new ATOM 546 N ASN A 35 -4.304 -4.810 6.026 1.00 0.15 N ATOM 547 CA ASN A 35 -3.461 -5.087 7.181 1.00 0.17 C ATOM 548 C ASN A 35 -2.419 -3.993 7.332 1.00 0.16 C ATOM 549 O ASN A 35 -1.693 -3.687 6.385 1.00 0.24 O ATOM 550 CB ASN A 35 -2.769 -6.446 7.031 1.00 0.20 C ATOM 551 CG ASN A 35 -2.161 -6.949 8.329 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.641 -6.175 9.135 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.230 -8.253 8.545 1.00 0.56 N ATOM 0 H ASN A 35 -3.851 -4.253 5.301 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.090 -5.114 8.071 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.491 -7.177 6.667 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.987 -6.368 6.276 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.845 -8.649 9.402 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.668 -8.862 7.854 1.00 0.56 H new ATOM 560 N SER A 36 -2.351 -3.400 8.511 1.00 0.17 N ATOM 561 CA SER A 36 -1.397 -2.342 8.770 1.00 0.17 C ATOM 562 C SER A 36 -0.651 -2.591 10.077 1.00 0.21 C ATOM 563 O SER A 36 -0.335 -1.658 10.813 1.00 0.26 O ATOM 564 CB SER A 36 -2.123 -0.998 8.812 1.00 0.21 C ATOM 565 OG SER A 36 -3.395 -1.129 9.426 1.00 0.29 O ATOM 0 H SER A 36 -2.947 -3.636 9.304 1.00 0.17 H new ATOM 0 HA SER A 36 -0.662 -2.326 7.966 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.523 -0.273 9.361 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.241 -0.612 7.799 1.00 0.21 H new ATOM 0 HG SER A 36 -3.841 -0.257 9.444 1.00 0.29 H new ATOM 571 N THR A 37 -0.368 -3.859 10.365 1.00 0.23 N ATOM 572 CA THR A 37 0.348 -4.219 11.585 1.00 0.30 C ATOM 573 C THR A 37 1.844 -3.911 11.456 1.00 0.28 C ATOM 574 O THR A 37 2.598 -3.990 12.426 1.00 0.32 O ATOM 575 CB THR A 37 0.140 -5.710 11.944 1.00 0.36 C ATOM 576 OG1 THR A 37 0.499 -5.944 13.312 1.00 0.44 O ATOM 577 CG2 THR A 37 0.957 -6.627 11.042 1.00 0.37 C ATOM 0 H THR A 37 -0.622 -4.650 9.774 1.00 0.23 H new ATOM 0 HA THR A 37 -0.064 -3.614 12.392 1.00 0.30 H new ATOM 0 HB THR A 37 -0.916 -5.937 11.795 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.303 -5.428 13.532 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.784 -7.665 11.326 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.656 -6.479 10.005 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.016 -6.393 11.149 1.00 0.37 H new ATOM 585 N ASN A 38 2.259 -3.545 10.255 1.00 0.22 N ATOM 586 CA ASN A 38 3.650 -3.219 9.975 1.00 0.21 C ATOM 587 C ASN A 38 3.780 -1.695 9.917 1.00 0.20 C ATOM 588 O ASN A 38 2.815 -1.015 9.594 1.00 0.23 O ATOM 589 CB ASN A 38 4.054 -3.883 8.651 1.00 0.21 C ATOM 590 CG ASN A 38 5.546 -3.839 8.340 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.270 -2.950 8.785 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.013 -4.799 7.548 1.00 0.27 N ATOM 0 H ASN A 38 1.643 -3.465 9.446 1.00 0.22 H new ATOM 0 HA ASN A 38 4.317 -3.592 10.752 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.732 -4.924 8.671 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.514 -3.398 7.838 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.000 -4.813 7.292 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.384 -5.521 7.197 1.00 0.27 H new ATOM 599 N LYS A 39 4.942 -1.151 10.248 1.00 0.20 N ATOM 600 CA LYS A 39 5.112 0.302 10.237 1.00 0.23 C ATOM 601 C LYS A 39 5.784 0.804 8.963 1.00 0.18 C ATOM 602 O LYS A 39 5.887 2.012 8.742 1.00 0.25 O ATOM 603 CB LYS A 39 5.902 0.777 11.462 1.00 0.38 C ATOM 604 CG LYS A 39 7.345 0.292 11.528 1.00 1.06 C ATOM 605 CD LYS A 39 8.174 1.149 12.472 1.00 1.56 C ATOM 606 CE LYS A 39 8.361 2.556 11.928 1.00 2.65 C ATOM 607 NZ LYS A 39 9.402 3.303 12.676 1.00 3.36 N ATOM 0 H LYS A 39 5.770 -1.679 10.523 1.00 0.20 H new ATOM 0 HA LYS A 39 4.108 0.726 10.271 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.900 1.867 11.476 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.382 0.446 12.361 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.367 -0.746 11.861 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.785 0.316 10.531 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.686 1.196 13.446 1.00 1.56 H new ATOM 0 HD3 LYS A 39 9.148 0.685 12.626 1.00 1.56 H new ATOM 0 HE2 LYS A 39 8.637 2.505 10.875 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.416 3.096 11.984 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.500 4.258 12.275 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 9.127 3.374 13.676 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.310 2.802 12.602 1.00 3.36 H new ATOM 621 N ASP A 40 6.252 -0.106 8.128 1.00 0.17 N ATOM 622 CA ASP A 40 6.915 0.292 6.894 1.00 0.16 C ATOM 623 C ASP A 40 6.153 -0.185 5.665 1.00 0.13 C ATOM 624 O ASP A 40 6.235 0.424 4.599 1.00 0.14 O ATOM 625 CB ASP A 40 8.349 -0.236 6.860 1.00 0.22 C ATOM 626 CG ASP A 40 9.294 0.602 7.698 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.452 1.805 7.397 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.884 0.061 8.656 1.00 0.64 O ATOM 0 H ASP A 40 6.188 -1.113 8.276 1.00 0.17 H new ATOM 0 HA ASP A 40 6.935 1.382 6.873 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.363 -1.265 7.221 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.702 -0.255 5.829 1.00 0.22 H new ATOM 633 N TRP A 41 5.389 -1.251 5.824 1.00 0.11 N ATOM 634 CA TRP A 41 4.626 -1.818 4.721 1.00 0.11 C ATOM 635 C TRP A 41 3.183 -2.073 5.131 1.00 0.10 C ATOM 636 O TRP A 41 2.928 -2.658 6.180 1.00 0.13 O ATOM 637 CB TRP A 41 5.264 -3.131 4.262 1.00 0.11 C ATOM 638 CG TRP A 41 6.625 -2.967 3.662 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.818 -3.016 4.321 1.00 0.18 C ATOM 640 CD2 TRP A 41 6.935 -2.731 2.285 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.851 -2.838 3.433 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.336 -2.658 2.179 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.167 -2.579 1.129 1.00 0.14 C ATOM 644 CZ2 TRP A 41 8.982 -2.441 0.967 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.808 -2.361 -0.073 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.205 -2.294 -0.146 1.00 0.20 C ATOM 0 H TRP A 41 5.279 -1.745 6.710 1.00 0.11 H new ATOM 0 HA TRP A 41 4.634 -1.100 3.901 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.332 -3.808 5.114 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.610 -3.605 3.530 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.934 -3.172 5.383 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.843 -2.840 3.671 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.089 -2.631 1.175 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.059 -2.391 0.908 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.223 -2.240 -0.973 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.677 -2.123 -1.102 1.00 0.20 H new ATOM 657 N TRP A 42 2.245 -1.633 4.305 1.00 0.09 N ATOM 658 CA TRP A 42 0.829 -1.823 4.583 1.00 0.10 C ATOM 659 C TRP A 42 0.184 -2.618 3.454 1.00 0.11 C ATOM 660 O TRP A 42 0.433 -2.347 2.280 1.00 0.12 O ATOM 661 CB TRP A 42 0.118 -0.471 4.752 1.00 0.10 C ATOM 662 CG TRP A 42 0.321 0.140 6.110 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.110 -0.345 7.101 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.275 1.337 6.629 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.048 0.466 8.200 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.207 1.507 7.938 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.162 2.276 6.120 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.172 2.577 8.737 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.541 3.346 6.916 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.044 3.485 8.211 1.00 0.19 C ATOM 0 H TRP A 42 2.440 -1.140 3.434 1.00 0.09 H new ATOM 0 HA TRP A 42 0.730 -2.378 5.516 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.481 0.221 3.992 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.949 -0.605 4.577 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.703 -1.245 7.032 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.550 0.316 9.075 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.551 2.174 5.118 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.210 2.687 9.741 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.230 4.081 6.528 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.355 4.328 8.810 1.00 0.19 H new ATOM 681 N LYS A 43 -0.625 -3.609 3.805 1.00 0.12 N ATOM 682 CA LYS A 43 -1.294 -4.419 2.801 1.00 0.15 C ATOM 683 C LYS A 43 -2.608 -3.765 2.423 1.00 0.12 C ATOM 684 O LYS A 43 -3.469 -3.540 3.276 1.00 0.13 O ATOM 685 CB LYS A 43 -1.537 -5.849 3.295 1.00 0.22 C ATOM 686 CG LYS A 43 -2.090 -6.771 2.210 1.00 0.27 C ATOM 687 CD LYS A 43 -2.252 -8.216 2.684 1.00 0.43 C ATOM 688 CE LYS A 43 -2.376 -8.341 4.196 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.374 -9.762 4.631 1.00 1.83 N ATOM 0 H LYS A 43 -0.831 -3.868 4.770 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.647 -4.483 1.926 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.601 -6.261 3.671 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.234 -5.824 4.133 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.056 -6.393 1.876 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.424 -6.749 1.347 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.137 -8.648 2.216 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.396 -8.800 2.347 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.551 -7.813 4.674 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.297 -7.860 4.527 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.460 -9.808 5.666 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.176 -10.260 4.194 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.485 -10.214 4.337 1.00 1.83 H new ATOM 703 N VAL A 44 -2.752 -3.460 1.148 1.00 0.12 N ATOM 704 CA VAL A 44 -3.942 -2.807 0.639 1.00 0.12 C ATOM 705 C VAL A 44 -4.406 -3.460 -0.659 1.00 0.12 C ATOM 706 O VAL A 44 -3.703 -4.298 -1.226 1.00 0.17 O ATOM 707 CB VAL A 44 -3.673 -1.308 0.378 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.557 -0.538 1.688 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.414 -1.138 -0.460 1.00 0.17 C ATOM 0 H VAL A 44 -2.048 -3.658 0.437 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.722 -2.910 1.394 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.518 -0.899 -0.176 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.368 0.514 1.476 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.486 -0.634 2.250 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.734 -0.943 2.277 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.235 -0.077 -0.637 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.563 -1.566 0.071 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.541 -1.649 -1.414 1.00 0.17 H new ATOM 719 N GLU A 45 -5.595 -3.090 -1.110 1.00 0.13 N ATOM 720 CA GLU A 45 -6.135 -3.624 -2.348 1.00 0.16 C ATOM 721 C GLU A 45 -6.455 -2.500 -3.325 1.00 0.16 C ATOM 722 O GLU A 45 -7.194 -1.565 -2.998 1.00 0.18 O ATOM 723 CB GLU A 45 -7.397 -4.457 -2.093 1.00 0.27 C ATOM 724 CG GLU A 45 -7.932 -5.128 -3.352 1.00 0.40 C ATOM 725 CD GLU A 45 -9.187 -5.937 -3.113 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.953 -5.603 -2.191 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.418 -6.918 -3.851 1.00 0.93 O ATOM 0 H GLU A 45 -6.203 -2.422 -0.636 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.373 -4.272 -2.783 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.177 -5.220 -1.347 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.171 -3.815 -1.673 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.138 -4.365 -4.102 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.161 -5.780 -3.763 1.00 0.40 H new ATOM 734 N VAL A 46 -5.868 -2.580 -4.510 1.00 0.18 N ATOM 735 CA VAL A 46 -6.113 -1.603 -5.558 1.00 0.21 C ATOM 736 C VAL A 46 -6.922 -2.255 -6.637 1.00 0.24 C ATOM 737 O VAL A 46 -6.452 -3.219 -7.222 1.00 0.25 O ATOM 738 CB VAL A 46 -4.839 -1.075 -6.241 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.718 0.427 -6.072 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.608 -1.806 -5.743 1.00 0.26 C ATOM 0 H VAL A 46 -5.214 -3.318 -4.770 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.613 -0.765 -5.072 1.00 0.21 H new ATOM 0 HB VAL A 46 -4.916 -1.275 -7.310 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.810 0.776 -6.563 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.584 0.915 -6.520 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.673 0.671 -5.011 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.723 -1.412 -6.243 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.510 -1.663 -4.667 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.704 -2.870 -5.960 1.00 0.26 H new ATOM 750 N ASN A 47 -8.129 -1.744 -6.857 1.00 0.31 N ATOM 751 CA ASN A 47 -9.065 -2.212 -7.884 1.00 0.40 C ATOM 752 C ASN A 47 -9.509 -3.655 -7.658 1.00 0.46 C ATOM 753 O ASN A 47 -10.701 -3.939 -7.512 1.00 0.94 O ATOM 754 CB ASN A 47 -8.513 -1.994 -9.320 1.00 0.46 C ATOM 755 CG ASN A 47 -7.327 -2.860 -9.757 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.492 -4.030 -10.091 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.123 -2.288 -9.791 1.00 0.88 N ATOM 0 H ASN A 47 -8.499 -0.967 -6.309 1.00 0.31 H new ATOM 0 HA ASN A 47 -9.958 -1.595 -7.788 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.329 -2.160 -10.024 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.219 -0.948 -9.413 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.312 -2.824 -10.100 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.013 -1.314 -9.508 1.00 0.88 H new ATOM 764 N ASP A 48 -8.545 -4.528 -7.601 1.00 0.33 N ATOM 765 CA ASP A 48 -8.772 -5.957 -7.399 1.00 0.32 C ATOM 766 C ASP A 48 -7.484 -6.672 -6.987 1.00 0.28 C ATOM 767 O ASP A 48 -7.493 -7.855 -6.654 1.00 0.33 O ATOM 768 CB ASP A 48 -9.303 -6.588 -8.688 1.00 0.38 C ATOM 769 CG ASP A 48 -9.629 -8.058 -8.530 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.353 -8.417 -7.575 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.144 -8.865 -9.353 1.00 0.52 O ATOM 0 H ASP A 48 -7.560 -4.279 -7.693 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.504 -6.068 -6.599 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.198 -6.054 -9.007 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.562 -6.468 -9.478 1.00 0.38 H new ATOM 776 N ARG A 49 -6.376 -5.957 -6.992 1.00 0.23 N ATOM 777 CA ARG A 49 -5.098 -6.556 -6.651 1.00 0.21 C ATOM 778 C ARG A 49 -4.760 -6.323 -5.188 1.00 0.19 C ATOM 779 O ARG A 49 -4.733 -5.185 -4.718 1.00 0.30 O ATOM 780 CB ARG A 49 -3.988 -6.002 -7.547 1.00 0.25 C ATOM 781 CG ARG A 49 -4.175 -6.298 -9.033 1.00 0.31 C ATOM 782 CD ARG A 49 -4.168 -7.793 -9.325 1.00 0.35 C ATOM 783 NE ARG A 49 -5.488 -8.413 -9.151 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.677 -9.697 -8.841 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.633 -10.498 -8.660 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.906 -10.182 -8.716 1.00 0.51 N ATOM 0 H ARG A 49 -6.333 -4.965 -7.227 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.176 -7.631 -6.816 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.929 -4.923 -7.408 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.034 -6.417 -7.223 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.117 -5.867 -9.372 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.380 -5.814 -9.601 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.826 -7.957 -10.347 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.451 -8.284 -8.666 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.312 -7.825 -9.275 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.686 -10.132 -8.758 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.778 -11.479 -8.423 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.712 -9.572 -8.857 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -7.045 -11.164 -8.479 1.00 0.51 H new ATOM 800 N GLN A 50 -4.506 -7.413 -4.478 1.00 0.15 N ATOM 801 CA GLN A 50 -4.161 -7.356 -3.068 1.00 0.14 C ATOM 802 C GLN A 50 -2.663 -7.496 -2.889 1.00 0.12 C ATOM 803 O GLN A 50 -2.051 -8.425 -3.417 1.00 0.18 O ATOM 804 CB GLN A 50 -4.853 -8.478 -2.290 1.00 0.18 C ATOM 805 CG GLN A 50 -6.291 -8.183 -1.904 1.00 0.24 C ATOM 806 CD GLN A 50 -6.843 -9.206 -0.929 1.00 0.38 C ATOM 807 OE1 GLN A 50 -8.051 -9.409 -0.840 1.00 1.21 O ATOM 808 NE2 GLN A 50 -5.962 -9.861 -0.188 1.00 1.19 N ATOM 0 H GLN A 50 -4.534 -8.357 -4.863 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.495 -6.392 -2.684 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.831 -9.387 -2.891 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.281 -8.681 -1.384 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.350 -7.190 -1.458 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.910 -8.167 -2.801 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -4.966 -9.666 -0.289 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -6.280 -10.560 0.483 1.00 1.19 H new ATOM 817 N GLY A 51 -2.073 -6.586 -2.143 1.00 0.10 N ATOM 818 CA GLY A 51 -0.650 -6.652 -1.895 1.00 0.10 C ATOM 819 C GLY A 51 -0.156 -5.553 -0.997 1.00 0.09 C ATOM 820 O GLY A 51 -0.942 -4.776 -0.461 1.00 0.11 O ATOM 0 H GLY A 51 -2.551 -5.800 -1.702 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.410 -7.616 -1.446 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.119 -6.602 -2.846 1.00 0.10 H new ATOM 824 N PHE A 52 1.144 -5.495 -0.830 1.00 0.09 N ATOM 825 CA PHE A 52 1.760 -4.541 0.064 1.00 0.09 C ATOM 826 C PHE A 52 2.319 -3.319 -0.637 1.00 0.09 C ATOM 827 O PHE A 52 2.790 -3.383 -1.776 1.00 0.09 O ATOM 828 CB PHE A 52 2.884 -5.235 0.820 1.00 0.11 C ATOM 829 CG PHE A 52 2.400 -6.254 1.810 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.931 -7.490 1.381 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.417 -5.980 3.169 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.491 -8.432 2.293 1.00 0.19 C ATOM 833 CE2 PHE A 52 1.978 -6.920 4.085 1.00 0.16 C ATOM 834 CZ PHE A 52 1.516 -8.147 3.645 1.00 0.19 C ATOM 0 H PHE A 52 1.805 -6.107 -1.309 1.00 0.09 H new ATOM 0 HA PHE A 52 0.978 -4.185 0.735 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.546 -5.722 0.104 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.477 -4.485 1.343 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.910 -7.717 0.325 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.777 -5.023 3.517 1.00 0.14 H new ATOM 0 HE1 PHE A 52 1.128 -9.389 1.949 1.00 0.19 H new ATOM 0 HE2 PHE A 52 1.996 -6.696 5.141 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.175 -8.883 4.358 1.00 0.19 H new ATOM 844 N VAL A 53 2.239 -2.204 0.071 1.00 0.10 N ATOM 845 CA VAL A 53 2.763 -0.933 -0.385 1.00 0.10 C ATOM 846 C VAL A 53 3.447 -0.248 0.789 1.00 0.10 C ATOM 847 O VAL A 53 3.174 -0.575 1.945 1.00 0.10 O ATOM 848 CB VAL A 53 1.666 0.007 -0.939 1.00 0.11 C ATOM 849 CG1 VAL A 53 0.914 -0.650 -2.077 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.707 0.436 0.163 1.00 0.11 C ATOM 0 H VAL A 53 1.801 -2.159 0.991 1.00 0.10 H new ATOM 0 HA VAL A 53 3.458 -1.135 -1.200 1.00 0.10 H new ATOM 0 HB VAL A 53 2.157 0.900 -1.327 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.149 0.031 -2.449 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.609 -0.889 -2.882 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.442 -1.566 -1.721 1.00 0.12 H new ATOM 0 HG21 VAL A 53 -0.054 1.096 -0.253 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.228 -0.444 0.592 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.259 0.964 0.941 1.00 0.11 H new ATOM 860 N PRO A 54 4.362 0.682 0.520 1.00 0.10 N ATOM 861 CA PRO A 54 5.059 1.415 1.573 1.00 0.11 C ATOM 862 C PRO A 54 4.095 2.237 2.421 1.00 0.10 C ATOM 863 O PRO A 54 3.329 3.041 1.892 1.00 0.10 O ATOM 864 CB PRO A 54 5.990 2.351 0.801 1.00 0.11 C ATOM 865 CG PRO A 54 6.129 1.733 -0.543 1.00 0.12 C ATOM 866 CD PRO A 54 4.809 1.083 -0.820 1.00 0.12 C ATOM 0 HA PRO A 54 5.575 0.747 2.262 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.572 3.355 0.732 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.957 2.442 1.296 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.364 2.483 -1.298 1.00 0.12 H new ATOM 0 HG3 PRO A 54 6.938 1.002 -0.558 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.109 1.772 -1.291 1.00 0.12 H new ATOM 0 HD3 PRO A 54 4.911 0.227 -1.487 1.00 0.12 H new ATOM 874 N ALA A 55 4.133 2.036 3.733 1.00 0.11 N ATOM 875 CA ALA A 55 3.272 2.783 4.645 1.00 0.11 C ATOM 876 C ALA A 55 3.600 4.270 4.556 1.00 0.12 C ATOM 877 O ALA A 55 2.753 5.124 4.785 1.00 0.16 O ATOM 878 CB ALA A 55 3.462 2.293 6.065 1.00 0.12 C ATOM 0 H ALA A 55 4.749 1.364 4.189 1.00 0.11 H new ATOM 0 HA ALA A 55 2.232 2.627 4.360 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.814 2.858 6.735 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.208 1.235 6.122 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.501 2.433 6.362 1.00 0.12 H new ATOM 884 N ALA A 56 4.849 4.560 4.197 1.00 0.12 N ATOM 885 CA ALA A 56 5.322 5.932 4.055 1.00 0.15 C ATOM 886 C ALA A 56 4.771 6.577 2.787 1.00 0.14 C ATOM 887 O ALA A 56 4.925 7.775 2.565 1.00 0.17 O ATOM 888 CB ALA A 56 6.845 5.961 4.038 1.00 0.17 C ATOM 0 H ALA A 56 5.557 3.853 3.998 1.00 0.12 H new ATOM 0 HA ALA A 56 4.962 6.505 4.910 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.188 6.990 3.932 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.227 5.546 4.970 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.211 5.368 3.200 1.00 0.17 H new ATOM 894 N TYR A 57 4.127 5.769 1.958 1.00 0.12 N ATOM 895 CA TYR A 57 3.554 6.251 0.702 1.00 0.12 C ATOM 896 C TYR A 57 2.046 6.368 0.815 1.00 0.12 C ATOM 897 O TYR A 57 1.369 6.771 -0.130 1.00 0.13 O ATOM 898 CB TYR A 57 3.867 5.291 -0.450 1.00 0.11 C ATOM 899 CG TYR A 57 5.253 5.422 -1.029 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.382 5.387 -0.222 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.428 5.564 -2.397 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.644 5.491 -0.759 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.689 5.664 -2.947 1.00 0.14 C ATOM 904 CZ TYR A 57 7.797 5.628 -2.121 1.00 0.14 C ATOM 905 OH TYR A 57 9.060 5.723 -2.652 1.00 0.17 O ATOM 0 H TYR A 57 3.986 4.773 2.130 1.00 0.12 H new ATOM 0 HA TYR A 57 3.996 7.227 0.501 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.732 4.268 -0.098 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.140 5.453 -1.246 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.267 5.276 0.846 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.563 5.597 -3.043 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.511 5.465 -0.116 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.810 5.770 -4.015 1.00 0.14 H new ATOM 0 HH TYR A 57 9.713 5.383 -2.005 1.00 0.17 H new ATOM 915 N VAL A 58 1.527 6.034 1.979 1.00 0.13 N ATOM 916 CA VAL A 58 0.100 6.043 2.197 1.00 0.13 C ATOM 917 C VAL A 58 -0.253 6.734 3.519 1.00 0.16 C ATOM 918 O VAL A 58 0.527 6.714 4.468 1.00 0.19 O ATOM 919 CB VAL A 58 -0.417 4.586 2.154 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.092 4.179 3.446 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.342 4.377 0.970 1.00 0.12 C ATOM 0 H VAL A 58 2.077 5.752 2.790 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.389 6.616 1.409 1.00 0.13 H new ATOM 0 HB VAL A 58 0.453 3.941 2.032 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.438 3.148 3.367 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.382 4.261 4.269 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -1.943 4.834 3.634 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.693 3.345 0.960 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.196 5.050 1.052 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.803 4.585 0.046 1.00 0.12 H new ATOM 931 N LYS A 59 -1.420 7.363 3.565 1.00 0.16 N ATOM 932 CA LYS A 59 -1.856 8.063 4.766 1.00 0.21 C ATOM 933 C LYS A 59 -3.316 7.742 5.077 1.00 0.17 C ATOM 934 O LYS A 59 -4.135 7.620 4.163 1.00 0.16 O ATOM 935 CB LYS A 59 -1.659 9.590 4.581 1.00 0.28 C ATOM 936 CG LYS A 59 -2.815 10.448 5.077 1.00 0.25 C ATOM 937 CD LYS A 59 -3.570 11.084 3.918 1.00 0.43 C ATOM 938 CE LYS A 59 -5.005 11.421 4.299 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.071 12.341 5.467 1.00 0.53 N ATOM 0 H LYS A 59 -2.079 7.403 2.788 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.252 7.728 5.609 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.751 9.891 5.104 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.500 9.796 3.522 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.498 9.836 5.666 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.435 11.227 5.737 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.055 11.991 3.602 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.570 10.404 3.066 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.508 11.880 3.448 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.544 10.502 4.530 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -5.824 13.042 5.314 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.276 11.795 6.328 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.159 12.830 5.576 1.00 0.53 H new ATOM 953 N LYS A 60 -3.620 7.583 6.366 1.00 0.18 N ATOM 954 CA LYS A 60 -4.994 7.299 6.814 1.00 0.18 C ATOM 955 C LYS A 60 -5.913 8.425 6.373 1.00 0.20 C ATOM 956 O LYS A 60 -5.690 9.588 6.712 1.00 0.25 O ATOM 957 CB LYS A 60 -5.106 7.179 8.352 1.00 0.20 C ATOM 958 CG LYS A 60 -5.429 5.791 8.907 1.00 0.59 C ATOM 959 CD LYS A 60 -4.340 4.790 8.599 1.00 0.19 C ATOM 960 CE LYS A 60 -4.276 3.700 9.657 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.541 2.924 9.722 1.00 0.84 N ATOM 0 H LYS A 60 -2.937 7.645 7.121 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.278 6.345 6.369 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.164 7.511 8.789 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.877 7.870 8.693 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.567 5.855 9.986 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.372 5.442 8.485 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.521 4.341 7.622 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.379 5.301 8.542 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.447 3.027 9.437 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.073 4.148 10.630 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.329 1.934 9.959 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.160 3.330 10.453 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -6.021 2.965 8.800 1.00 0.84 H new ATOM 975 N LEU A 61 -6.949 8.079 5.639 1.00 0.22 N ATOM 976 CA LEU A 61 -7.893 9.078 5.153 1.00 0.27 C ATOM 977 C LEU A 61 -8.815 9.547 6.269 1.00 0.42 C ATOM 978 O LEU A 61 -9.378 10.640 6.205 1.00 0.54 O ATOM 979 CB LEU A 61 -8.714 8.521 3.997 1.00 0.24 C ATOM 980 CG LEU A 61 -8.025 8.551 2.636 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.767 7.666 1.661 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.953 9.974 2.102 1.00 0.26 C ATOM 0 H LEU A 61 -7.163 7.121 5.364 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.320 9.934 4.798 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -8.983 7.490 4.227 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.644 9.085 3.928 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.008 8.176 2.754 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.268 7.694 0.692 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.778 6.642 2.035 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.791 8.023 1.552 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.458 9.974 1.131 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.961 10.374 1.995 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.388 10.595 2.797 1.00 0.26 H new ATOM 994 N ASP A 62 -8.961 8.716 7.285 1.00 0.47 N ATOM 995 CA ASP A 62 -9.806 9.035 8.428 1.00 0.63 C ATOM 996 C ASP A 62 -9.199 8.451 9.690 1.00 1.06 C ATOM 997 O ASP A 62 -8.484 9.191 10.399 1.00 1.65 O ATOM 998 CB ASP A 62 -11.225 8.496 8.229 1.00 1.20 C ATOM 999 CG ASP A 62 -12.147 8.851 9.381 1.00 1.64 C ATOM 1000 OD1 ASP A 62 -12.392 10.057 9.606 1.00 2.41 O ATOM 1001 OD2 ASP A 62 -12.624 7.926 10.073 1.00 1.72 O ATOM 1002 OXT ASP A 62 -9.404 7.247 9.945 1.00 1.83 O ATOM 0 H ASP A 62 -8.502 7.807 7.344 1.00 0.47 H new ATOM 0 HA ASP A 62 -9.866 10.119 8.522 1.00 0.63 H new ATOM 0 HB2 ASP A 62 -11.636 8.896 7.302 1.00 1.20 H new ATOM 0 HB3 ASP A 62 -11.187 7.412 8.119 1.00 1.20 H new TER 1007 ASP A 62 HETATM 1008 C ACE B 0 4.706 -9.845 3.098 1.00 0.52 C HETATM 1009 O ACE B 0 5.078 -9.011 2.271 1.00 1.02 O HETATM 1010 CH3 ACE B 0 4.124 -11.157 2.660 1.00 0.57 C HETATM 0 H1 ACE B 0 4.734 -11.973 3.047 1.00 0.57 H new HETATM 0 H2 ACE B 0 3.108 -11.251 3.044 1.00 0.57 H new HETATM 0 H3 ACE B 0 4.106 -11.202 1.571 1.00 0.57 H new ATOM 1014 N ALA B 1 4.791 -9.650 4.406 1.00 0.54 N ATOM 1015 CA ALA B 1 5.335 -8.424 4.959 1.00 0.46 C ATOM 1016 C ALA B 1 6.857 -8.464 4.952 1.00 0.42 C ATOM 1017 O ALA B 1 7.468 -9.314 5.604 1.00 0.44 O ATOM 1018 CB ALA B 1 4.810 -8.203 6.370 1.00 0.60 C ATOM 0 H ALA B 1 4.488 -10.329 5.104 1.00 0.54 H new ATOM 0 HA ALA B 1 5.013 -7.589 4.336 1.00 0.46 H new ATOM 0 HB1 ALA B 1 5.226 -7.280 6.773 1.00 0.60 H new ATOM 0 HB2 ALA B 1 3.723 -8.131 6.346 1.00 0.60 H new ATOM 0 HB3 ALA B 1 5.104 -9.040 7.003 1.00 0.60 H new ATOM 1024 N PRO B 2 7.486 -7.566 4.185 1.00 0.45 N ATOM 1025 CA PRO B 2 8.946 -7.484 4.088 1.00 0.49 C ATOM 1026 C PRO B 2 9.584 -6.984 5.383 1.00 0.52 C ATOM 1027 O PRO B 2 9.010 -6.157 6.094 1.00 0.56 O ATOM 1028 CB PRO B 2 9.182 -6.479 2.950 1.00 0.54 C ATOM 1029 CG PRO B 2 7.862 -6.326 2.271 1.00 0.54 C ATOM 1030 CD PRO B 2 6.832 -6.567 3.330 1.00 0.50 C ATOM 0 HA PRO B 2 9.394 -8.461 3.905 1.00 0.49 H new ATOM 0 HB2 PRO B 2 9.537 -5.524 3.338 1.00 0.54 H new ATOM 0 HB3 PRO B 2 9.940 -6.843 2.256 1.00 0.54 H new ATOM 0 HG2 PRO B 2 7.756 -5.330 1.841 1.00 0.54 H new ATOM 0 HG3 PRO B 2 7.757 -7.039 1.453 1.00 0.54 H new ATOM 0 HD2 PRO B 2 6.593 -5.656 3.879 1.00 0.50 H new ATOM 0 HD3 PRO B 2 5.898 -6.940 2.911 1.00 0.50 H new ATOM 1038 N SER B 3 10.775 -7.483 5.669 1.00 0.58 N ATOM 1039 CA SER B 3 11.502 -7.112 6.873 1.00 0.65 C ATOM 1040 C SER B 3 12.574 -6.064 6.566 1.00 0.60 C ATOM 1041 O SER B 3 13.744 -6.227 6.918 1.00 0.80 O ATOM 1042 CB SER B 3 12.140 -8.361 7.483 1.00 0.81 C ATOM 1043 OG SER B 3 11.278 -9.482 7.344 1.00 0.95 O ATOM 0 H SER B 3 11.264 -8.154 5.076 1.00 0.58 H new ATOM 0 HA SER B 3 10.803 -6.674 7.585 1.00 0.65 H new ATOM 0 HB2 SER B 3 13.093 -8.565 6.994 1.00 0.81 H new ATOM 0 HB3 SER B 3 12.354 -8.188 8.538 1.00 0.81 H new ATOM 0 HG SER B 3 11.703 -10.272 7.738 1.00 0.95 H new ATOM 1049 N TYR B 4 12.165 -4.988 5.903 1.00 0.49 N ATOM 1050 CA TYR B 4 13.081 -3.913 5.549 1.00 0.47 C ATOM 1051 C TYR B 4 12.302 -2.651 5.209 1.00 0.40 C ATOM 1052 O TYR B 4 11.099 -2.710 4.960 1.00 0.41 O ATOM 1053 CB TYR B 4 13.979 -4.322 4.370 1.00 0.51 C ATOM 1054 CG TYR B 4 13.229 -4.768 3.129 1.00 0.50 C ATOM 1055 CD1 TYR B 4 12.650 -3.841 2.271 1.00 0.48 C ATOM 1056 CD2 TYR B 4 13.110 -6.115 2.810 1.00 0.59 C ATOM 1057 CE1 TYR B 4 11.973 -4.242 1.138 1.00 0.52 C ATOM 1058 CE2 TYR B 4 12.433 -6.523 1.676 1.00 0.63 C ATOM 1059 CZ TYR B 4 11.867 -5.582 0.844 1.00 0.59 C ATOM 1060 OH TYR B 4 11.190 -5.984 -0.284 1.00 0.67 O ATOM 0 H TYR B 4 11.203 -4.838 5.600 1.00 0.49 H new ATOM 0 HA TYR B 4 13.721 -3.712 6.408 1.00 0.47 H new ATOM 0 HB2 TYR B 4 14.619 -3.479 4.108 1.00 0.51 H new ATOM 0 HB3 TYR B 4 14.634 -5.131 4.693 1.00 0.51 H new ATOM 0 HD1 TYR B 4 12.731 -2.788 2.495 1.00 0.48 H new ATOM 0 HD2 TYR B 4 13.554 -6.856 3.459 1.00 0.59 H new ATOM 0 HE1 TYR B 4 11.528 -3.507 0.484 1.00 0.52 H new ATOM 0 HE2 TYR B 4 12.348 -7.574 1.443 1.00 0.63 H new ATOM 0 HH TYR B 4 11.209 -6.962 -0.346 1.00 0.67 H new ATOM 1070 N SER B 5 12.989 -1.522 5.202 1.00 0.45 N ATOM 1071 CA SER B 5 12.364 -0.249 4.889 1.00 0.46 C ATOM 1072 C SER B 5 12.189 -0.084 3.376 1.00 0.33 C ATOM 1073 O SER B 5 13.078 -0.430 2.596 1.00 0.41 O ATOM 1074 CB SER B 5 13.212 0.890 5.454 1.00 0.67 C ATOM 1075 OG SER B 5 13.794 0.515 6.695 1.00 0.90 O ATOM 0 H SER B 5 13.986 -1.461 5.411 1.00 0.45 H new ATOM 0 HA SER B 5 11.375 -0.222 5.346 1.00 0.46 H new ATOM 0 HB2 SER B 5 13.996 1.153 4.744 1.00 0.67 H new ATOM 0 HB3 SER B 5 12.594 1.777 5.590 1.00 0.67 H new ATOM 0 HG SER B 5 14.334 1.256 7.040 1.00 0.90 H new ATOM 1081 N PRO B 6 11.026 0.435 2.944 1.00 0.27 N ATOM 1082 CA PRO B 6 10.721 0.649 1.523 1.00 0.25 C ATOM 1083 C PRO B 6 11.562 1.769 0.907 1.00 0.23 C ATOM 1084 O PRO B 6 12.207 2.536 1.631 1.00 0.29 O ATOM 1085 CB PRO B 6 9.236 1.040 1.538 1.00 0.38 C ATOM 1086 CG PRO B 6 9.009 1.614 2.890 1.00 0.50 C ATOM 1087 CD PRO B 6 9.909 0.846 3.815 1.00 0.44 C ATOM 0 HA PRO B 6 10.941 -0.233 0.921 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.010 1.766 0.757 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.597 0.174 1.363 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.245 2.678 2.908 1.00 0.50 H new ATOM 0 HG3 PRO B 6 7.965 1.514 3.187 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.253 1.463 4.645 1.00 0.44 H new ATOM 0 HD3 PRO B 6 9.400 -0.015 4.248 1.00 0.44 H new ATOM 1095 N PRO B 7 11.565 1.880 -0.436 1.00 0.31 N ATOM 1096 CA PRO B 7 12.325 2.914 -1.150 1.00 0.38 C ATOM 1097 C PRO B 7 11.949 4.326 -0.698 1.00 0.30 C ATOM 1098 O PRO B 7 10.775 4.609 -0.439 1.00 0.32 O ATOM 1099 CB PRO B 7 11.947 2.701 -2.625 1.00 0.54 C ATOM 1100 CG PRO B 7 10.724 1.847 -2.602 1.00 0.61 C ATOM 1101 CD PRO B 7 10.836 1.003 -1.368 1.00 0.47 C ATOM 0 HA PRO B 7 13.395 2.829 -0.962 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.753 3.652 -3.122 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.755 2.215 -3.171 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.821 2.458 -2.577 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.664 1.226 -3.496 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.857 0.724 -0.979 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.378 0.077 -1.559 1.00 0.47 H new ATOM 1109 N PRO B 8 12.948 5.218 -0.596 1.00 0.36 N ATOM 1110 CA PRO B 8 12.753 6.608 -0.167 1.00 0.40 C ATOM 1111 C PRO B 8 11.662 7.327 -0.962 1.00 0.37 C ATOM 1112 O PRO B 8 11.703 7.364 -2.195 1.00 0.43 O ATOM 1113 CB PRO B 8 14.119 7.265 -0.415 1.00 0.56 C ATOM 1114 CG PRO B 8 14.882 6.299 -1.258 1.00 0.67 C ATOM 1115 CD PRO B 8 14.356 4.942 -0.901 1.00 0.53 C ATOM 0 HA PRO B 8 12.424 6.660 0.871 1.00 0.40 H new ATOM 0 HB2 PRO B 8 14.007 8.224 -0.922 1.00 0.56 H new ATOM 0 HB3 PRO B 8 14.637 7.460 0.524 1.00 0.56 H new ATOM 0 HG2 PRO B 8 14.739 6.507 -2.318 1.00 0.67 H new ATOM 0 HG3 PRO B 8 15.952 6.368 -1.061 1.00 0.67 H new ATOM 0 HD2 PRO B 8 14.462 4.236 -1.725 1.00 0.53 H new ATOM 0 HD3 PRO B 8 14.880 4.515 -0.046 1.00 0.53 H new ATOM 1123 N PRO B 9 10.672 7.896 -0.256 1.00 0.45 N ATOM 1124 CA PRO B 9 9.554 8.620 -0.874 1.00 0.57 C ATOM 1125 C PRO B 9 10.014 9.800 -1.732 1.00 0.65 C ATOM 1126 O PRO B 9 10.794 10.641 -1.285 1.00 0.72 O ATOM 1127 CB PRO B 9 8.740 9.121 0.325 1.00 0.74 C ATOM 1128 CG PRO B 9 9.121 8.222 1.450 1.00 0.76 C ATOM 1129 CD PRO B 9 10.559 7.864 1.213 1.00 0.57 C ATOM 0 HA PRO B 9 8.992 7.980 -1.554 1.00 0.57 H new ATOM 0 HB2 PRO B 9 8.973 10.161 0.554 1.00 0.74 H new ATOM 0 HB3 PRO B 9 7.670 9.071 0.124 1.00 0.74 H new ATOM 0 HG2 PRO B 9 8.995 8.721 2.411 1.00 0.76 H new ATOM 0 HG3 PRO B 9 8.493 7.331 1.469 1.00 0.76 H new ATOM 0 HD2 PRO B 9 11.235 8.577 1.685 1.00 0.57 H new ATOM 0 HD3 PRO B 9 10.801 6.880 1.615 1.00 0.57 H new ATOM 1137 N PRO B 10 9.539 9.864 -2.987 1.00 0.79 N ATOM 1138 CA PRO B 10 9.892 10.941 -3.914 1.00 0.99 C ATOM 1139 C PRO B 10 9.301 12.287 -3.490 1.00 1.14 C ATOM 1140 O PRO B 10 8.065 12.375 -3.315 1.00 1.49 O ATOM 1141 CB PRO B 10 9.289 10.483 -5.246 1.00 1.20 C ATOM 1142 CG PRO B 10 8.192 9.548 -4.873 1.00 1.21 C ATOM 1143 CD PRO B 10 8.629 8.881 -3.601 1.00 0.89 C ATOM 1144 OXT PRO B 10 10.074 13.253 -3.342 1.00 1.75 O ATOM 0 HA PRO B 10 10.969 11.104 -3.957 1.00 0.99 H new ATOM 0 HB2 PRO B 10 8.909 11.329 -5.818 1.00 1.20 H new ATOM 0 HB3 PRO B 10 10.035 9.988 -5.867 1.00 1.20 H new ATOM 0 HG2 PRO B 10 7.254 10.085 -4.729 1.00 1.21 H new ATOM 0 HG3 PRO B 10 8.022 8.813 -5.660 1.00 1.21 H new ATOM 0 HD2 PRO B 10 7.781 8.660 -2.953 1.00 0.89 H new ATOM 0 HD3 PRO B 10 9.134 7.935 -3.798 1.00 0.89 H new TER 1152 PRO B 10