USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= 0.293 (180deg=0.236) USER MOD Single : A 2 GLN : amide:sc= -0.012 K(o=-0.012,f=-0.8) USER MOD Single : A 5 ASN : amide:sc= -1.59 X(o=-1.6,f=-2!) USER MOD Single : A 8 ASN : amide:sc= -0.618 K(o=-0.62,f=-5.9!) USER MOD Single : A 9 GLN : amide:sc= -0.777 K(o=-0.78,f=-2.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= -0.015 (180deg=-0.237) USER MOD Single : A 17 ASN : amide:sc= -0.0366 X(o=-0.037,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.47) USER MOD Single : A 33 LYS NZ :NH3+ -119:sc= -0.258 (180deg=-1.26) USER MOD Single : A 38 LYS NZ :NH3+ -159:sc= -2.61! (180deg=-3.27!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.268 X(o=-0.27,f=-2.9e-05) USER MOD Single : A 46 MET CE :methyl 157:sc= -0.0942 (180deg=-0.659) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc=-0.00511 X(o=-0.0051,f=-0.0051) USER MOD Single : A 55 ASN : amide:sc= -0.0451 X(o=-0.045,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.583 15.739 30.167 1.00 0.00 N ATOM 2 CA MET A 1 -4.801 14.771 30.955 1.00 0.00 C ATOM 3 C MET A 1 -4.818 13.414 30.272 1.00 0.00 C ATOM 4 O MET A 1 -5.329 13.258 29.164 1.00 0.00 O ATOM 5 CB MET A 1 -5.322 14.708 32.387 1.00 0.00 C ATOM 6 CG MET A 1 -4.567 15.625 33.300 1.00 0.00 C ATOM 7 SD MET A 1 -5.156 17.338 33.065 1.00 0.00 S ATOM 8 CE MET A 1 -4.697 18.046 34.657 1.00 0.00 C ATOM 0 H1 MET A 1 -5.725 16.606 30.724 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.070 15.969 29.292 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.507 15.326 29.928 1.00 0.00 H new ATOM 0 HA MET A 1 -3.762 15.097 31.009 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.379 14.973 32.400 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.245 13.685 32.756 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.707 15.320 34.337 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.499 15.565 33.092 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.987 19.096 34.685 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.207 17.507 35.455 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.619 17.963 34.795 1.00 0.00 H new ATOM 20 N GLN A 2 -4.279 12.412 30.969 1.00 0.00 N ATOM 21 CA GLN A 2 -4.073 11.101 30.362 1.00 0.00 C ATOM 22 C GLN A 2 -5.404 10.491 29.944 1.00 0.00 C ATOM 23 O GLN A 2 -5.902 10.742 28.847 1.00 0.00 O ATOM 24 CB GLN A 2 -3.283 10.149 31.260 1.00 0.00 C ATOM 25 CG GLN A 2 -3.483 10.389 32.744 1.00 0.00 C ATOM 26 CD GLN A 2 -3.317 9.139 33.573 1.00 0.00 C ATOM 27 OE1 GLN A 2 -2.738 8.145 33.144 1.00 0.00 O ATOM 28 NE2 GLN A 2 -3.782 9.221 34.818 1.00 0.00 N ATOM 0 H GLN A 2 -3.981 12.483 31.942 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.464 11.254 29.471 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.571 9.124 31.027 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.222 10.243 31.027 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.770 11.141 33.084 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.480 10.798 32.909 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.257 10.068 35.130 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.663 8.437 35.459 1.00 0.00 H new ATOM 37 N ARG A 3 -6.034 9.789 30.882 1.00 0.00 N ATOM 38 CA ARG A 3 -7.408 9.337 30.698 1.00 0.00 C ATOM 39 C ARG A 3 -7.501 8.392 29.504 1.00 0.00 C ATOM 40 O ARG A 3 -6.503 8.121 28.835 1.00 0.00 O ATOM 41 CB ARG A 3 -8.370 10.516 30.503 1.00 0.00 C ATOM 42 CG ARG A 3 -8.258 11.607 31.558 1.00 0.00 C ATOM 43 CD ARG A 3 -9.353 11.512 32.566 1.00 0.00 C ATOM 44 NE ARG A 3 -8.921 10.840 33.783 1.00 0.00 N ATOM 45 CZ ARG A 3 -9.134 9.544 34.018 1.00 0.00 C ATOM 46 NH1 ARG A 3 -9.581 8.729 33.067 1.00 0.00 N ATOM 47 NH2 ARG A 3 -8.838 9.042 35.218 1.00 0.00 N ATOM 0 H ARG A 3 -5.616 9.522 31.773 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.702 8.806 31.604 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.189 10.957 29.523 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.392 10.137 30.498 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.293 11.531 32.060 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.290 12.584 31.076 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.707 12.513 32.812 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.196 10.973 32.135 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.431 11.387 34.491 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.769 9.091 32.132 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.736 7.742 33.272 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.454 9.647 35.943 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.996 8.053 35.410 1.00 0.00 H new ATOM 61 N GLY A 4 -8.736 8.087 29.113 1.00 0.00 N ATOM 62 CA GLY A 4 -8.990 7.413 27.847 1.00 0.00 C ATOM 63 C GLY A 4 -8.778 8.373 26.682 1.00 0.00 C ATOM 64 O GLY A 4 -7.651 8.780 26.396 1.00 0.00 O ATOM 0 H GLY A 4 -9.574 8.296 29.655 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.326 6.555 27.745 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.010 7.030 27.830 1.00 0.00 H new ATOM 68 N ASN A 5 -9.887 8.897 26.165 1.00 0.00 N ATOM 69 CA ASN A 5 -9.838 10.007 25.222 1.00 0.00 C ATOM 70 C ASN A 5 -9.084 9.599 23.961 1.00 0.00 C ATOM 71 O ASN A 5 -8.564 8.487 23.867 1.00 0.00 O ATOM 72 CB ASN A 5 -9.315 11.281 25.881 1.00 0.00 C ATOM 73 CG ASN A 5 -10.039 11.633 27.166 1.00 0.00 C ATOM 74 OD1 ASN A 5 -9.433 12.163 28.110 1.00 0.00 O ATOM 75 ND2 ASN A 5 -11.344 11.368 27.201 1.00 0.00 N ATOM 0 H ASN A 5 -10.828 8.570 26.384 1.00 0.00 H new ATOM 0 HA ASN A 5 -10.851 10.253 24.904 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.252 11.163 26.092 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.410 12.110 25.180 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -11.890 11.602 28.030 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -11.797 10.931 26.399 1.00 0.00 H new ATOM 82 N PHE A 6 -8.850 10.582 23.095 1.00 0.00 N ATOM 83 CA PHE A 6 -7.953 10.400 21.961 1.00 0.00 C ATOM 84 C PHE A 6 -7.286 11.722 21.595 1.00 0.00 C ATOM 85 O PHE A 6 -7.902 12.590 20.975 1.00 0.00 O ATOM 86 CB PHE A 6 -8.654 9.825 20.703 1.00 0.00 C ATOM 87 CG PHE A 6 -10.087 10.260 20.597 1.00 0.00 C ATOM 88 CD1 PHE A 6 -11.079 9.856 21.490 1.00 0.00 C ATOM 89 CD2 PHE A 6 -10.427 11.087 19.524 1.00 0.00 C ATOM 90 CE1 PHE A 6 -12.391 10.320 21.354 1.00 0.00 C ATOM 91 CE2 PHE A 6 -11.721 11.558 19.368 1.00 0.00 C ATOM 92 CZ PHE A 6 -12.696 11.203 20.303 1.00 0.00 C ATOM 0 H PHE A 6 -9.269 11.510 23.158 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.211 9.669 22.282 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.114 10.144 19.812 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.609 8.736 20.731 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -10.832 9.179 22.294 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.670 11.364 18.805 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.158 10.005 22.046 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.973 12.193 18.532 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.693 11.610 20.218 1.00 0.00 H new ATOM 102 N ARG A 7 -5.973 11.773 21.799 1.00 0.00 N ATOM 103 CA ARG A 7 -5.166 12.878 21.297 1.00 0.00 C ATOM 104 C ARG A 7 -3.687 12.618 21.560 1.00 0.00 C ATOM 105 O ARG A 7 -2.819 13.135 20.856 1.00 0.00 O ATOM 106 CB ARG A 7 -5.580 14.213 21.929 1.00 0.00 C ATOM 107 CG ARG A 7 -5.618 15.388 20.962 1.00 0.00 C ATOM 108 CD ARG A 7 -6.628 16.406 21.372 1.00 0.00 C ATOM 109 NE ARG A 7 -6.911 17.356 20.306 1.00 0.00 N ATOM 110 CZ ARG A 7 -7.300 18.613 20.531 1.00 0.00 C ATOM 111 NH1 ARG A 7 -7.647 19.026 21.746 1.00 0.00 N ATOM 112 NH2 ARG A 7 -7.396 19.458 19.504 1.00 0.00 N ATOM 0 H ARG A 7 -5.447 11.063 22.308 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.336 12.946 20.222 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.567 14.097 22.378 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.888 14.447 22.738 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.633 15.852 20.913 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.850 15.028 19.960 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.550 15.904 21.664 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.266 16.943 22.249 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.807 17.046 19.340 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.620 18.377 22.532 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.941 19.992 21.892 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.173 19.141 18.560 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.692 20.421 19.662 1.00 0.00 H new ATOM 126 N ASN A 8 -3.413 11.990 22.700 1.00 0.00 N ATOM 127 CA ASN A 8 -2.048 11.863 23.192 1.00 0.00 C ATOM 128 C ASN A 8 -1.702 10.397 23.428 1.00 0.00 C ATOM 129 O ASN A 8 -2.410 9.688 24.145 1.00 0.00 O ATOM 130 CB ASN A 8 -1.798 12.767 24.397 1.00 0.00 C ATOM 131 CG ASN A 8 -0.353 12.765 24.859 1.00 0.00 C ATOM 132 OD1 ASN A 8 0.425 11.866 24.506 1.00 0.00 O ATOM 133 ND2 ASN A 8 0.010 13.760 25.667 1.00 0.00 N ATOM 0 H ASN A 8 -4.119 11.562 23.299 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.358 12.219 22.427 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.090 13.786 24.145 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.436 12.447 25.221 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.965 13.805 26.023 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.667 14.477 25.929 1.00 0.00 H new ATOM 140 N GLN A 9 -0.745 9.905 22.645 1.00 0.00 N ATOM 141 CA GLN A 9 -0.467 8.475 22.588 1.00 0.00 C ATOM 142 C GLN A 9 0.944 8.229 22.064 1.00 0.00 C ATOM 143 O GLN A 9 1.317 8.725 21.000 1.00 0.00 O ATOM 144 CB GLN A 9 -1.503 7.706 21.764 1.00 0.00 C ATOM 145 CG GLN A 9 -2.030 8.479 20.571 1.00 0.00 C ATOM 146 CD GLN A 9 -1.078 8.483 19.401 1.00 0.00 C ATOM 147 OE1 GLN A 9 -0.258 7.586 19.226 1.00 0.00 O ATOM 148 NE2 GLN A 9 -1.232 9.494 18.549 1.00 0.00 N ATOM 0 H GLN A 9 -0.151 10.475 22.043 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.537 8.092 23.606 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.057 6.775 21.414 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.339 7.436 22.409 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.980 8.047 20.257 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.231 9.507 20.872 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.927 10.217 18.736 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.655 9.546 17.709 1.00 0.00 H new ATOM 157 N ARG A 10 1.636 7.294 22.709 1.00 0.00 N ATOM 158 CA ARG A 10 2.892 6.776 22.179 1.00 0.00 C ATOM 159 C ARG A 10 2.891 5.254 22.199 1.00 0.00 C ATOM 160 O ARG A 10 3.336 4.623 23.154 1.00 0.00 O ATOM 161 CB ARG A 10 4.098 7.310 22.963 1.00 0.00 C ATOM 162 CG ARG A 10 4.719 8.575 22.387 1.00 0.00 C ATOM 163 CD ARG A 10 5.611 9.250 23.373 1.00 0.00 C ATOM 164 NE ARG A 10 7.016 9.132 23.012 1.00 0.00 N ATOM 165 CZ ARG A 10 8.011 9.270 23.891 1.00 0.00 C ATOM 166 NH1 ARG A 10 7.794 9.718 25.123 1.00 0.00 N ATOM 167 NH2 ARG A 10 9.260 9.003 23.506 1.00 0.00 N ATOM 0 H ARG A 10 1.349 6.881 23.596 1.00 0.00 H new ATOM 0 HA ARG A 10 2.980 7.120 21.149 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.789 7.508 23.989 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.861 6.533 23.004 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.289 8.326 21.492 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.929 9.261 22.081 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.342 10.304 23.442 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.453 8.816 24.360 1.00 0.00 H new ATOM 0 HE ARG A 10 7.252 8.934 22.040 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.849 9.966 25.417 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.572 9.814 25.775 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.445 8.698 22.550 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.030 9.104 24.167 1.00 0.00 H new ATOM 181 N LYS A 11 2.323 4.670 21.145 1.00 0.00 N ATOM 182 CA LYS A 11 2.382 3.225 20.962 1.00 0.00 C ATOM 183 C LYS A 11 2.366 2.879 19.475 1.00 0.00 C ATOM 184 O LYS A 11 2.007 3.710 18.640 1.00 0.00 O ATOM 185 CB LYS A 11 1.214 2.517 21.650 1.00 0.00 C ATOM 186 CG LYS A 11 1.415 2.301 23.150 1.00 0.00 C ATOM 187 CD LYS A 11 2.601 1.411 23.471 1.00 0.00 C ATOM 188 CE LYS A 11 2.481 0.024 22.984 1.00 0.00 C ATOM 189 NZ LYS A 11 3.311 -0.907 23.760 1.00 0.00 N ATOM 0 H LYS A 11 1.822 5.172 20.412 1.00 0.00 H new ATOM 0 HA LYS A 11 3.311 2.881 21.416 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.307 3.101 21.496 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.056 1.550 21.172 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.552 3.268 23.635 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.512 1.859 23.571 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.499 1.856 23.041 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.741 1.391 24.552 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.438 -0.290 23.037 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.774 -0.018 21.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.197 -1.870 23.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.309 -0.624 23.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.016 -0.887 24.757 1.00 0.00 H new ATOM 203 N ILE A 12 2.978 1.744 19.147 1.00 0.00 N ATOM 204 CA ILE A 12 3.286 1.418 17.761 1.00 0.00 C ATOM 205 C ILE A 12 2.240 0.475 17.184 1.00 0.00 C ATOM 206 O ILE A 12 2.494 -0.265 16.235 1.00 0.00 O ATOM 207 CB ILE A 12 4.740 0.814 17.659 1.00 0.00 C ATOM 208 CG1 ILE A 12 5.725 1.737 18.421 1.00 0.00 C ATOM 209 CG2 ILE A 12 5.181 0.569 16.200 1.00 0.00 C ATOM 210 CD1 ILE A 12 6.083 1.253 19.848 1.00 0.00 C ATOM 0 H ILE A 12 3.269 1.037 19.822 1.00 0.00 H new ATOM 0 HA ILE A 12 3.259 2.331 17.166 1.00 0.00 H new ATOM 0 HB ILE A 12 4.741 -0.171 18.126 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.643 1.826 17.840 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.291 2.735 18.487 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.188 0.153 16.189 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.494 -0.132 15.725 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.172 1.512 15.654 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.776 1.957 20.308 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.176 1.191 20.450 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.549 0.269 19.792 1.00 0.00 H new ATOM 222 N ILE A 13 1.009 0.628 17.673 1.00 0.00 N ATOM 223 CA ILE A 13 -0.037 -0.353 17.362 1.00 0.00 C ATOM 224 C ILE A 13 -0.786 0.054 16.104 1.00 0.00 C ATOM 225 O ILE A 13 -1.333 1.159 16.023 1.00 0.00 O ATOM 226 CB ILE A 13 -0.995 -0.478 18.612 1.00 0.00 C ATOM 227 CG1 ILE A 13 -1.658 0.899 18.878 1.00 0.00 C ATOM 228 CG2 ILE A 13 -0.265 -1.022 19.860 1.00 0.00 C ATOM 229 CD1 ILE A 13 -2.476 0.976 20.190 1.00 0.00 C ATOM 0 H ILE A 13 0.714 1.400 18.271 1.00 0.00 H new ATOM 0 HA ILE A 13 0.403 -1.330 17.162 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.771 -1.210 18.388 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.881 1.663 18.904 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.314 1.140 18.041 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.967 -1.089 20.691 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.137 -2.012 19.644 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.550 -0.349 20.127 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.903 1.973 20.294 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.278 0.239 20.162 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.823 0.770 21.038 1.00 0.00 H new ATOM 241 N LYS A 14 -0.567 -0.712 15.036 1.00 0.00 N ATOM 242 CA LYS A 14 -1.044 -0.340 13.713 1.00 0.00 C ATOM 243 C LYS A 14 -0.613 -1.380 12.683 1.00 0.00 C ATOM 244 O LYS A 14 0.364 -2.102 12.885 1.00 0.00 O ATOM 245 CB LYS A 14 -0.522 1.032 13.280 1.00 0.00 C ATOM 246 CG LYS A 14 0.989 1.197 13.436 1.00 0.00 C ATOM 247 CD LYS A 14 1.480 2.581 13.057 1.00 0.00 C ATOM 248 CE LYS A 14 2.455 2.608 11.950 1.00 0.00 C ATOM 249 NZ LYS A 14 3.668 1.841 12.264 1.00 0.00 N ATOM 0 H LYS A 14 -0.060 -1.597 15.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.132 -0.293 13.768 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.790 1.199 12.237 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.024 1.802 13.865 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.266 0.991 14.470 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.495 0.457 12.817 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.621 3.193 12.782 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.933 3.043 13.934 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.993 2.202 11.050 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.726 3.641 11.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.452 2.172 11.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.915 1.976 13.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.497 0.831 12.083 1.00 0.00 H new ATOM 263 N CYS A 15 -1.231 -1.309 11.510 1.00 0.00 N ATOM 264 CA CYS A 15 -0.732 -2.038 10.342 1.00 0.00 C ATOM 265 C CYS A 15 0.656 -1.534 9.969 1.00 0.00 C ATOM 266 O CYS A 15 0.804 -0.449 9.400 1.00 0.00 O ATOM 267 CB CYS A 15 -1.720 -1.901 9.183 1.00 0.00 C ATOM 268 SG CYS A 15 -1.412 -2.994 7.783 1.00 0.00 S ATOM 0 H CYS A 15 -2.073 -0.759 11.339 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.645 -3.098 10.579 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.725 -2.091 9.559 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.702 -0.870 8.830 1.00 0.00 H new ATOM 273 N PHE A 16 1.612 -2.468 9.969 1.00 0.00 N ATOM 274 CA PHE A 16 2.985 -2.143 9.628 1.00 0.00 C ATOM 275 C PHE A 16 3.128 -1.800 8.150 1.00 0.00 C ATOM 276 O PHE A 16 4.206 -1.383 7.707 1.00 0.00 O ATOM 277 CB PHE A 16 3.994 -3.272 9.979 1.00 0.00 C ATOM 278 CG PHE A 16 4.191 -3.417 11.461 1.00 0.00 C ATOM 279 CD1 PHE A 16 4.575 -2.275 12.169 1.00 0.00 C ATOM 280 CD2 PHE A 16 3.940 -4.600 12.154 1.00 0.00 C ATOM 281 CE1 PHE A 16 4.733 -2.309 13.545 1.00 0.00 C ATOM 282 CE2 PHE A 16 4.109 -4.662 13.541 1.00 0.00 C ATOM 283 CZ PHE A 16 4.528 -3.510 14.228 1.00 0.00 C ATOM 0 H PHE A 16 1.454 -3.448 10.201 1.00 0.00 H new ATOM 0 HA PHE A 16 3.228 -1.273 10.238 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.637 -4.216 9.568 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.953 -3.060 9.506 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.751 -1.352 11.636 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.612 -5.477 11.615 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.012 -1.416 14.084 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.920 -5.581 14.076 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.693 -3.554 15.294 1.00 0.00 H new ATOM 293 N ASN A 17 2.147 -2.210 7.358 1.00 0.00 N ATOM 294 CA ASN A 17 2.346 -2.381 5.914 1.00 0.00 C ATOM 295 C ASN A 17 1.936 -1.113 5.180 1.00 0.00 C ATOM 296 O ASN A 17 2.678 -0.575 4.364 1.00 0.00 O ATOM 297 CB ASN A 17 1.631 -3.644 5.431 1.00 0.00 C ATOM 298 CG ASN A 17 1.970 -4.018 4.004 1.00 0.00 C ATOM 299 OD1 ASN A 17 2.963 -4.723 3.751 1.00 0.00 O ATOM 300 ND2 ASN A 17 1.274 -3.391 3.051 1.00 0.00 N ATOM 0 H ASN A 17 1.206 -2.431 7.684 1.00 0.00 H new ATOM 0 HA ASN A 17 3.402 -2.531 5.689 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.892 -4.474 6.088 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.554 -3.497 5.514 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.552 -3.481 2.074 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.465 -2.822 3.301 1.00 0.00 H new ATOM 307 N CYS A 18 0.708 -0.667 5.454 1.00 0.00 N ATOM 308 CA CYS A 18 0.236 0.603 4.921 1.00 0.00 C ATOM 309 C CYS A 18 0.564 1.741 5.885 1.00 0.00 C ATOM 310 O CYS A 18 0.618 2.906 5.486 1.00 0.00 O ATOM 311 CB CYS A 18 -1.246 0.557 4.575 1.00 0.00 C ATOM 312 SG CYS A 18 -2.336 0.074 5.934 1.00 0.00 S ATOM 0 H CYS A 18 0.033 -1.163 6.036 1.00 0.00 H new ATOM 0 HA CYS A 18 0.763 0.794 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.550 1.541 4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.389 -0.140 3.750 1.00 0.00 H new ATOM 317 N GLY A 19 0.401 1.437 7.175 1.00 0.00 N ATOM 318 CA GLY A 19 0.529 2.445 8.215 1.00 0.00 C ATOM 319 C GLY A 19 -0.700 2.440 9.120 1.00 0.00 C ATOM 320 O GLY A 19 -0.595 2.675 10.326 1.00 0.00 O ATOM 0 H GLY A 19 0.181 0.502 7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.424 2.254 8.807 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.650 3.429 7.763 1.00 0.00 H new ATOM 324 N LYS A 20 -1.869 2.452 8.486 1.00 0.00 N ATOM 325 CA LYS A 20 -3.122 2.687 9.191 1.00 0.00 C ATOM 326 C LYS A 20 -3.356 1.603 10.237 1.00 0.00 C ATOM 327 O LYS A 20 -2.672 0.581 10.256 1.00 0.00 O ATOM 328 CB LYS A 20 -4.314 2.725 8.232 1.00 0.00 C ATOM 329 CG LYS A 20 -4.717 4.137 7.804 1.00 0.00 C ATOM 330 CD LYS A 20 -6.042 4.582 8.393 1.00 0.00 C ATOM 331 CE LYS A 20 -6.063 5.973 8.885 1.00 0.00 C ATOM 332 NZ LYS A 20 -6.407 6.049 10.311 1.00 0.00 N ATOM 0 H LYS A 20 -1.973 2.301 7.483 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.039 3.659 9.678 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.073 2.141 7.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.167 2.242 8.708 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.938 4.838 8.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.778 4.177 6.716 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.817 4.467 7.636 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.300 3.916 9.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.086 6.429 8.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.784 6.551 8.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.410 7.044 10.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.350 5.637 10.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.705 5.520 10.866 1.00 0.00 H new ATOM 346 N GLU A 21 -4.233 1.907 11.191 1.00 0.00 N ATOM 347 CA GLU A 21 -4.357 1.088 12.393 1.00 0.00 C ATOM 348 C GLU A 21 -5.787 0.582 12.546 1.00 0.00 C ATOM 349 O GLU A 21 -6.293 0.447 13.662 1.00 0.00 O ATOM 350 CB GLU A 21 -3.942 1.963 13.584 1.00 0.00 C ATOM 351 CG GLU A 21 -4.799 2.876 14.251 1.00 0.00 C ATOM 352 CD GLU A 21 -5.398 2.428 15.551 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.748 2.044 16.508 1.00 0.00 O ATOM 354 OE2 GLU A 21 -6.647 2.448 15.527 1.00 0.00 O ATOM 0 H GLU A 21 -4.863 2.708 11.156 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.716 0.208 12.335 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.578 1.277 14.349 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.086 2.546 13.245 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.239 3.793 14.435 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.614 3.131 13.574 1.00 0.00 H new ATOM 361 N GLY A 22 -6.304 0.018 11.456 1.00 0.00 N ATOM 362 CA GLY A 22 -7.607 -0.627 11.474 1.00 0.00 C ATOM 363 C GLY A 22 -7.456 -2.144 11.397 1.00 0.00 C ATOM 364 O GLY A 22 -8.412 -2.884 11.636 1.00 0.00 O ATOM 0 H GLY A 22 -5.836 -0.003 10.550 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.141 -0.355 12.384 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.206 -0.273 10.635 1.00 0.00 H new ATOM 368 N HIS A 23 -6.326 -2.578 10.847 1.00 0.00 N ATOM 369 CA HIS A 23 -6.164 -3.970 10.437 1.00 0.00 C ATOM 370 C HIS A 23 -4.701 -4.383 10.547 1.00 0.00 C ATOM 371 O HIS A 23 -3.856 -3.610 10.998 1.00 0.00 O ATOM 372 CB HIS A 23 -6.660 -4.245 8.994 1.00 0.00 C ATOM 373 CG HIS A 23 -5.947 -3.392 7.979 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.289 -2.093 7.698 1.00 0.00 N ATOM 375 CD2 HIS A 23 -4.729 -3.588 7.409 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.331 -1.539 6.969 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.354 -2.407 6.822 1.00 0.00 N ATOM 0 H HIS A 23 -5.511 -1.989 10.675 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.783 -4.561 11.113 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.509 -5.297 8.753 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.732 -4.056 8.937 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.144 -1.628 8.002 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.160 -4.506 7.417 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.350 -0.539 6.562 1.00 0.00 H new ATOM 385 N ILE A 24 -4.468 -5.685 10.376 1.00 0.00 N ATOM 386 CA ILE A 24 -3.124 -6.231 10.482 1.00 0.00 C ATOM 387 C ILE A 24 -2.538 -6.495 9.102 1.00 0.00 C ATOM 388 O ILE A 24 -3.250 -6.619 8.108 1.00 0.00 O ATOM 389 CB ILE A 24 -3.127 -7.531 11.374 1.00 0.00 C ATOM 390 CG1 ILE A 24 -4.048 -8.593 10.720 1.00 0.00 C ATOM 391 CG2 ILE A 24 -3.511 -7.248 12.841 1.00 0.00 C ATOM 392 CD1 ILE A 24 -4.170 -9.914 11.517 1.00 0.00 C ATOM 0 H ILE A 24 -5.191 -6.373 10.165 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.485 -5.496 10.971 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.110 -7.921 11.418 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.043 -8.165 10.595 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.670 -8.819 9.723 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.496 -8.179 13.407 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.797 -6.548 13.275 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.511 -6.816 12.879 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.832 -10.599 10.987 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.185 -10.369 11.620 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.579 -9.706 12.506 1.00 0.00 H new ATOM 404 N ALA A 25 -1.228 -6.747 9.076 1.00 0.00 N ATOM 405 CA ALA A 25 -0.498 -6.679 7.799 1.00 0.00 C ATOM 406 C ALA A 25 -0.529 -8.028 7.101 1.00 0.00 C ATOM 407 O ALA A 25 -0.599 -8.100 5.869 1.00 0.00 O ATOM 408 CB ALA A 25 0.936 -6.236 8.102 1.00 0.00 C ATOM 0 H ALA A 25 -0.663 -6.992 9.889 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.966 -5.961 7.125 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.502 -6.176 7.173 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.921 -5.257 8.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.407 -6.959 8.768 1.00 0.00 H new ATOM 414 N LYS A 26 -0.773 -9.075 7.887 1.00 0.00 N ATOM 415 CA LYS A 26 -1.095 -10.388 7.345 1.00 0.00 C ATOM 416 C LYS A 26 -2.454 -10.364 6.658 1.00 0.00 C ATOM 417 O LYS A 26 -2.705 -11.105 5.710 1.00 0.00 O ATOM 418 CB LYS A 26 -1.105 -11.464 8.433 1.00 0.00 C ATOM 419 CG LYS A 26 -0.919 -12.885 7.899 1.00 0.00 C ATOM 420 CD LYS A 26 0.330 -13.046 7.053 1.00 0.00 C ATOM 421 CE LYS A 26 0.123 -12.858 5.605 1.00 0.00 C ATOM 422 NZ LYS A 26 0.817 -13.880 4.811 1.00 0.00 N ATOM 0 H LYS A 26 -0.753 -9.036 8.906 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.318 -10.633 6.621 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.313 -11.249 9.150 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.049 -11.410 8.975 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.873 -13.579 8.738 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.791 -13.160 7.305 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.078 -12.331 7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.740 -14.042 7.221 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.944 -12.891 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.479 -11.870 5.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.645 -13.710 3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.838 -13.833 5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.460 -14.822 5.069 1.00 0.00 H new ATOM 436 N ASN A 27 -3.321 -9.473 7.134 1.00 0.00 N ATOM 437 CA ASN A 27 -4.601 -9.240 6.483 1.00 0.00 C ATOM 438 C ASN A 27 -4.444 -8.350 5.255 1.00 0.00 C ATOM 439 O ASN A 27 -5.406 -8.144 4.505 1.00 0.00 O ATOM 440 CB ASN A 27 -5.655 -8.750 7.477 1.00 0.00 C ATOM 441 CG ASN A 27 -6.952 -9.534 7.407 1.00 0.00 C ATOM 442 OD1 ASN A 27 -6.939 -10.770 7.302 1.00 0.00 O ATOM 443 ND2 ASN A 27 -8.073 -8.816 7.352 1.00 0.00 N ATOM 0 H ASN A 27 -3.158 -8.904 7.965 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.977 -10.192 6.109 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.251 -8.817 8.487 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.863 -7.697 7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.971 -9.281 7.218 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.033 -7.801 7.443 1.00 0.00 H new ATOM 450 N CYS A 28 -3.328 -7.635 5.192 1.00 0.00 N ATOM 451 CA CYS A 28 -3.230 -6.435 4.354 1.00 0.00 C ATOM 452 C CYS A 28 -2.757 -6.816 2.954 1.00 0.00 C ATOM 453 O CYS A 28 -1.552 -6.895 2.701 1.00 0.00 O ATOM 454 CB CYS A 28 -2.293 -5.425 5.016 1.00 0.00 C ATOM 455 SG CYS A 28 -2.299 -3.779 4.279 1.00 0.00 S ATOM 0 H CYS A 28 -2.477 -7.860 5.708 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.210 -5.969 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.564 -5.336 6.068 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.277 -5.818 4.981 1.00 0.00 H new ATOM 460 N ARG A 29 -3.687 -6.772 2.002 1.00 0.00 N ATOM 461 CA ARG A 29 -3.320 -6.622 0.588 1.00 0.00 C ATOM 462 C ARG A 29 -3.588 -5.196 0.135 1.00 0.00 C ATOM 463 O ARG A 29 -4.378 -4.912 -0.764 1.00 0.00 O ATOM 464 CB ARG A 29 -4.045 -7.635 -0.291 1.00 0.00 C ATOM 465 CG ARG A 29 -3.163 -8.358 -1.302 1.00 0.00 C ATOM 466 CD ARG A 29 -2.422 -7.402 -2.172 1.00 0.00 C ATOM 467 NE ARG A 29 -1.001 -7.715 -2.245 1.00 0.00 N ATOM 468 CZ ARG A 29 -0.097 -6.887 -2.772 1.00 0.00 C ATOM 469 NH1 ARG A 29 -0.459 -5.807 -3.457 1.00 0.00 N ATOM 470 NH2 ARG A 29 1.199 -7.182 -2.660 1.00 0.00 N ATOM 0 H ARG A 29 -4.690 -6.837 2.177 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.254 -6.825 0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.519 -8.377 0.351 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.843 -7.122 -0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.453 -8.995 -0.775 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.779 -9.011 -1.921 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.849 -7.420 -3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.550 -6.390 -1.789 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.682 -8.610 -1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.448 -5.595 -3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.252 -5.190 -3.850 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.489 -8.032 -2.176 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.900 -6.558 -3.058 1.00 0.00 H new ATOM 484 N ALA A 30 -2.879 -4.276 0.777 1.00 0.00 N ATOM 485 CA ALA A 30 -2.926 -2.862 0.407 1.00 0.00 C ATOM 486 C ALA A 30 -2.468 -2.669 -1.027 1.00 0.00 C ATOM 487 O ALA A 30 -1.516 -3.327 -1.465 1.00 0.00 O ATOM 488 CB ALA A 30 -2.009 -2.113 1.389 1.00 0.00 C ATOM 0 H ALA A 30 -2.260 -4.483 1.561 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.944 -2.476 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.012 -1.049 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.370 -2.258 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.993 -2.500 1.306 1.00 0.00 H new ATOM 494 N PRO A 31 -3.252 -1.912 -1.835 1.00 0.00 N ATOM 495 CA PRO A 31 -3.124 -2.034 -3.274 1.00 0.00 C ATOM 496 C PRO A 31 -1.740 -1.561 -3.713 1.00 0.00 C ATOM 497 O PRO A 31 -1.153 -0.666 -3.104 1.00 0.00 O ATOM 498 CB PRO A 31 -4.366 -1.271 -3.714 1.00 0.00 C ATOM 499 CG PRO A 31 -4.569 -0.248 -2.594 1.00 0.00 C ATOM 500 CD PRO A 31 -4.188 -0.924 -1.320 1.00 0.00 C ATOM 0 HA PRO A 31 -3.127 -3.022 -3.733 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -4.219 -0.786 -4.679 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.228 -1.931 -3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.954 0.636 -2.762 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.606 0.087 -2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.725 -0.242 -0.607 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.041 -1.379 -0.817 1.00 0.00 H new ATOM 508 N ARG A 32 -1.333 -2.020 -4.895 1.00 0.00 N ATOM 509 CA ARG A 32 -0.181 -1.444 -5.580 1.00 0.00 C ATOM 510 C ARG A 32 0.070 -2.184 -6.892 1.00 0.00 C ATOM 511 O ARG A 32 0.156 -3.412 -6.914 1.00 0.00 O ATOM 512 CB ARG A 32 1.083 -1.487 -4.713 1.00 0.00 C ATOM 513 CG ARG A 32 1.894 -0.198 -4.709 1.00 0.00 C ATOM 514 CD ARG A 32 3.058 -0.276 -5.636 1.00 0.00 C ATOM 515 NE ARG A 32 3.729 1.007 -5.784 1.00 0.00 N ATOM 516 CZ ARG A 32 4.569 1.503 -4.873 1.00 0.00 C ATOM 517 NH1 ARG A 32 4.700 0.946 -3.673 1.00 0.00 N ATOM 518 NH2 ARG A 32 5.257 2.610 -5.155 1.00 0.00 N ATOM 0 H ARG A 32 -1.783 -2.786 -5.396 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.410 -0.398 -5.783 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.797 -1.724 -3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.720 -2.300 -5.062 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.254 0.636 -4.998 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.247 0.007 -3.698 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.768 -1.015 -5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.720 -0.622 -6.613 1.00 0.00 H new ATOM 0 HE ARG A 32 3.548 1.554 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.152 0.121 -3.431 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.349 1.344 -2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.138 3.068 -6.059 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.902 2.999 -4.467 1.00 0.00 H new ATOM 532 N LYS A 33 0.395 -1.416 -7.929 1.00 0.00 N ATOM 533 CA LYS A 33 0.978 -1.990 -9.142 1.00 0.00 C ATOM 534 C LYS A 33 -0.003 -2.954 -9.790 1.00 0.00 C ATOM 535 O LYS A 33 -1.219 -2.844 -9.603 1.00 0.00 O ATOM 536 CB LYS A 33 2.291 -2.713 -8.839 1.00 0.00 C ATOM 537 CG LYS A 33 3.411 -2.409 -9.835 1.00 0.00 C ATOM 538 CD LYS A 33 4.695 -3.159 -9.536 1.00 0.00 C ATOM 539 CE LYS A 33 5.567 -2.517 -8.535 1.00 0.00 C ATOM 540 NZ LYS A 33 5.147 -2.821 -7.160 1.00 0.00 N ATOM 0 H LYS A 33 0.267 -0.404 -7.956 1.00 0.00 H new ATOM 0 HA LYS A 33 1.190 -1.172 -9.830 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.624 -2.437 -7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.109 -3.788 -8.829 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.074 -2.664 -10.840 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.613 -1.338 -9.829 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.442 -4.160 -9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.255 -3.276 -10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.594 -2.851 -8.682 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.558 -1.438 -8.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.899 -1.938 -6.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.319 -3.450 -7.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.925 -3.291 -6.655 1.00 0.00 H new ATOM 554 N ARG A 34 0.505 -3.773 -10.708 1.00 0.00 N ATOM 555 CA ARG A 34 -0.338 -4.561 -11.592 1.00 0.00 C ATOM 556 C ARG A 34 -1.076 -3.654 -12.577 1.00 0.00 C ATOM 557 O ARG A 34 -1.187 -2.446 -12.352 1.00 0.00 O ATOM 558 CB ARG A 34 -1.348 -5.422 -10.824 1.00 0.00 C ATOM 559 CG ARG A 34 -2.008 -6.517 -11.650 1.00 0.00 C ATOM 560 CD ARG A 34 -3.492 -6.496 -11.508 1.00 0.00 C ATOM 561 NE ARG A 34 -4.167 -6.866 -12.744 1.00 0.00 N ATOM 562 CZ ARG A 34 -5.494 -6.947 -12.856 1.00 0.00 C ATOM 563 NH1 ARG A 34 -6.287 -6.888 -11.791 1.00 0.00 N ATOM 564 NH2 ARG A 34 -6.034 -7.149 -14.059 1.00 0.00 N ATOM 0 H ARG A 34 1.505 -3.906 -10.856 1.00 0.00 H new ATOM 0 HA ARG A 34 0.322 -5.235 -12.138 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.842 -5.881 -9.975 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.125 -4.773 -10.419 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.741 -6.392 -12.699 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.626 -7.489 -11.337 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.789 -7.181 -10.714 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.812 -5.499 -11.205 1.00 0.00 H new ATOM 0 HE ARG A 34 -3.597 -7.073 -13.564 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.884 -6.778 -10.860 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -7.299 -6.952 -11.904 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.434 -7.240 -14.879 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.047 -7.213 -14.159 1.00 0.00 H new ATOM 578 N GLY A 35 -1.306 -4.185 -13.775 1.00 0.00 N ATOM 579 CA GLY A 35 -1.687 -3.362 -14.917 1.00 0.00 C ATOM 580 C GLY A 35 -1.658 -4.189 -16.199 1.00 0.00 C ATOM 581 O GLY A 35 -2.593 -4.937 -16.489 1.00 0.00 O ATOM 0 H GLY A 35 -1.235 -5.182 -13.979 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.686 -2.953 -14.762 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.006 -2.515 -15.007 1.00 0.00 H new ATOM 585 N CYS A 36 -0.460 -4.286 -16.775 1.00 0.00 N ATOM 586 CA CYS A 36 -0.244 -5.118 -17.948 1.00 0.00 C ATOM 587 C CYS A 36 -0.545 -6.582 -17.623 1.00 0.00 C ATOM 588 O CYS A 36 0.264 -7.249 -16.967 1.00 0.00 O ATOM 589 CB CYS A 36 1.171 -4.949 -18.492 1.00 0.00 C ATOM 590 SG CYS A 36 1.425 -5.622 -20.155 1.00 0.00 S ATOM 0 H CYS A 36 0.372 -3.797 -16.445 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.931 -4.794 -18.730 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.418 -3.887 -18.502 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.869 -5.432 -17.808 1.00 0.00 H new ATOM 595 N TRP A 37 -1.427 -7.159 -18.445 1.00 0.00 N ATOM 596 CA TRP A 37 -1.756 -8.569 -18.330 1.00 0.00 C ATOM 597 C TRP A 37 -0.517 -9.437 -18.547 1.00 0.00 C ATOM 598 O TRP A 37 -0.549 -10.645 -18.291 1.00 0.00 O ATOM 599 CB TRP A 37 -2.902 -8.953 -19.268 1.00 0.00 C ATOM 600 CG TRP A 37 -4.156 -8.170 -19.090 1.00 0.00 C ATOM 601 CD1 TRP A 37 -4.332 -7.036 -18.342 1.00 0.00 C ATOM 602 CD2 TRP A 37 -5.399 -8.385 -19.778 1.00 0.00 C ATOM 603 NE1 TRP A 37 -5.631 -6.596 -18.444 1.00 0.00 N ATOM 604 CE2 TRP A 37 -6.298 -7.389 -19.334 1.00 0.00 C ATOM 605 CE3 TRP A 37 -5.826 -9.326 -20.709 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -7.607 -7.317 -19.789 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -7.125 -9.250 -21.168 1.00 0.00 C ATOM 608 CH2 TRP A 37 -8.001 -8.265 -20.721 1.00 0.00 C ATOM 0 H TRP A 37 -1.920 -6.668 -19.191 1.00 0.00 H new ATOM 0 HA TRP A 37 -2.107 -8.754 -17.315 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.563 -8.836 -20.297 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.129 -10.010 -19.125 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -3.562 -6.556 -17.756 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -6.031 -5.806 -17.938 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -5.158 -10.097 -21.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -8.288 -6.557 -19.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -7.471 -9.973 -21.892 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -9.009 -8.239 -21.108 1.00 0.00 H new ATOM 619 N LYS A 38 0.386 -8.910 -19.374 1.00 0.00 N ATOM 620 CA LYS A 38 1.513 -9.684 -19.872 1.00 0.00 C ATOM 621 C LYS A 38 2.656 -9.661 -18.856 1.00 0.00 C ATOM 622 O LYS A 38 3.142 -10.712 -18.439 1.00 0.00 O ATOM 623 CB LYS A 38 2.034 -9.121 -21.200 1.00 0.00 C ATOM 624 CG LYS A 38 3.168 -9.937 -21.816 1.00 0.00 C ATOM 625 CD LYS A 38 3.733 -9.317 -23.080 1.00 0.00 C ATOM 626 CE LYS A 38 5.133 -8.864 -22.971 1.00 0.00 C ATOM 627 NZ LYS A 38 6.081 -9.984 -23.016 1.00 0.00 N ATOM 0 H LYS A 38 0.355 -7.948 -19.711 1.00 0.00 H new ATOM 0 HA LYS A 38 1.164 -10.705 -20.029 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.209 -9.070 -21.910 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.380 -8.100 -21.040 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.968 -10.046 -21.084 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.804 -10.939 -22.042 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.663 -10.045 -23.888 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.111 -8.467 -23.361 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.353 -8.170 -23.782 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.265 -8.316 -22.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.985 -9.691 -22.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.693 -10.789 -22.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.238 -10.267 -24.004 1.00 0.00 H new ATOM 641 N CYS A 39 3.267 -8.483 -18.728 1.00 0.00 N ATOM 642 CA CYS A 39 4.532 -8.357 -18.019 1.00 0.00 C ATOM 643 C CYS A 39 4.297 -8.080 -16.540 1.00 0.00 C ATOM 644 O CYS A 39 5.194 -8.240 -15.713 1.00 0.00 O ATOM 645 CB CYS A 39 5.458 -7.344 -18.672 1.00 0.00 C ATOM 646 SG CYS A 39 4.847 -5.649 -18.760 1.00 0.00 S ATOM 0 H CYS A 39 2.905 -7.608 -19.106 1.00 0.00 H new ATOM 0 HA CYS A 39 5.052 -9.313 -18.087 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.402 -7.340 -18.126 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.677 -7.683 -19.685 1.00 0.00 H new ATOM 651 N GLY A 40 3.181 -7.401 -16.265 1.00 0.00 N ATOM 652 CA GLY A 40 2.832 -7.046 -14.897 1.00 0.00 C ATOM 653 C GLY A 40 3.344 -5.650 -14.559 1.00 0.00 C ATOM 654 O GLY A 40 3.410 -5.267 -13.390 1.00 0.00 O ATOM 0 H GLY A 40 2.511 -7.090 -16.969 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.750 -7.083 -14.770 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.259 -7.773 -14.206 1.00 0.00 H new ATOM 658 N LYS A 41 3.402 -4.809 -15.592 1.00 0.00 N ATOM 659 CA LYS A 41 3.776 -3.414 -15.415 1.00 0.00 C ATOM 660 C LYS A 41 2.575 -2.592 -14.963 1.00 0.00 C ATOM 661 O LYS A 41 1.459 -3.099 -14.861 1.00 0.00 O ATOM 662 CB LYS A 41 4.335 -2.808 -16.705 1.00 0.00 C ATOM 663 CG LYS A 41 5.853 -2.927 -16.839 1.00 0.00 C ATOM 664 CD LYS A 41 6.604 -2.335 -15.662 1.00 0.00 C ATOM 665 CE LYS A 41 7.061 -3.319 -14.663 1.00 0.00 C ATOM 666 NZ LYS A 41 8.352 -3.918 -15.027 1.00 0.00 N ATOM 0 H LYS A 41 3.195 -5.072 -16.555 1.00 0.00 H new ATOM 0 HA LYS A 41 4.554 -3.387 -14.652 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.865 -3.298 -17.558 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.058 -1.755 -16.750 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.121 -3.979 -16.941 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.171 -2.427 -17.754 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.470 -1.791 -16.038 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.961 -1.607 -15.167 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.148 -2.834 -13.691 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.313 -4.105 -14.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.635 -4.603 -14.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.264 -4.404 -15.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.073 -3.172 -15.099 1.00 0.00 H new ATOM 680 N GLU A 42 2.848 -1.355 -14.553 1.00 0.00 N ATOM 681 CA GLU A 42 1.861 -0.559 -13.832 1.00 0.00 C ATOM 682 C GLU A 42 1.341 0.569 -14.718 1.00 0.00 C ATOM 683 O GLU A 42 1.022 1.655 -14.230 1.00 0.00 O ATOM 684 CB GLU A 42 2.546 -0.010 -12.574 1.00 0.00 C ATOM 685 CG GLU A 42 1.872 0.629 -11.502 1.00 0.00 C ATOM 686 CD GLU A 42 1.745 2.122 -11.566 1.00 0.00 C ATOM 687 OE1 GLU A 42 2.859 2.689 -11.600 1.00 0.00 O ATOM 688 OE2 GLU A 42 0.685 2.716 -11.660 1.00 0.00 O ATOM 0 H GLU A 42 3.740 -0.885 -14.707 1.00 0.00 H new ATOM 0 HA GLU A 42 1.000 -1.166 -13.551 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.084 -0.849 -12.134 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.295 0.700 -12.925 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.869 0.207 -11.434 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.389 0.373 -10.577 1.00 0.00 H new ATOM 695 N GLY A 43 1.031 0.221 -15.965 1.00 0.00 N ATOM 696 CA GLY A 43 0.237 1.092 -16.824 1.00 0.00 C ATOM 697 C GLY A 43 0.742 1.025 -18.264 1.00 0.00 C ATOM 698 O GLY A 43 1.151 2.042 -18.829 1.00 0.00 O ATOM 0 H GLY A 43 1.317 -0.656 -16.401 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.811 0.794 -16.785 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.290 2.118 -16.461 1.00 0.00 H new ATOM 702 N HIS A 44 0.443 -0.091 -18.925 1.00 0.00 N ATOM 703 CA HIS A 44 0.468 -0.143 -20.386 1.00 0.00 C ATOM 704 C HIS A 44 -0.293 -1.368 -20.880 1.00 0.00 C ATOM 705 O HIS A 44 -0.650 -2.248 -20.093 1.00 0.00 O ATOM 706 CB HIS A 44 1.894 -0.141 -20.984 1.00 0.00 C ATOM 707 CG HIS A 44 2.690 -1.357 -20.615 1.00 0.00 C ATOM 708 ND1 HIS A 44 3.891 -1.316 -19.951 1.00 0.00 N ATOM 709 CD2 HIS A 44 2.582 -2.625 -21.099 1.00 0.00 C ATOM 710 CE1 HIS A 44 4.408 -2.534 -19.912 1.00 0.00 C ATOM 711 NE2 HIS A 44 3.585 -3.363 -20.520 1.00 0.00 N ATOM 0 H HIS A 44 0.182 -0.968 -18.475 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.016 0.771 -20.730 1.00 0.00 H new ATOM 0 HB2 HIS A 44 1.826 -0.075 -22.070 1.00 0.00 H new ATOM 0 HB3 HIS A 44 2.423 0.749 -20.643 1.00 0.00 H new ATOM 0 HD1 HIS A 44 4.317 -0.480 -19.551 1.00 0.00 H new ATOM 0 HD2 HIS A 44 1.847 -2.983 -21.805 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.350 -2.803 -19.457 1.00 0.00 H new ATOM 719 N GLN A 45 -0.328 -1.527 -22.201 1.00 0.00 N ATOM 720 CA GLN A 45 -0.732 -2.792 -22.806 1.00 0.00 C ATOM 721 C GLN A 45 0.371 -3.319 -23.716 1.00 0.00 C ATOM 722 O GLN A 45 1.443 -2.726 -23.827 1.00 0.00 O ATOM 723 CB GLN A 45 -2.064 -2.688 -23.552 1.00 0.00 C ATOM 724 CG GLN A 45 -2.945 -3.914 -23.403 1.00 0.00 C ATOM 725 CD GLN A 45 -4.386 -3.575 -23.114 1.00 0.00 C ATOM 726 OE1 GLN A 45 -5.053 -4.206 -22.299 1.00 0.00 O ATOM 727 NE2 GLN A 45 -4.886 -2.570 -23.831 1.00 0.00 N ATOM 0 H GLN A 45 -0.082 -0.798 -22.870 1.00 0.00 H new ATOM 0 HA GLN A 45 -0.889 -3.504 -21.996 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.607 -1.815 -23.188 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.865 -2.521 -24.611 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.893 -4.505 -24.318 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.556 -4.538 -22.598 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.293 -2.074 -24.497 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.862 -2.296 -23.714 1.00 0.00 H new ATOM 736 N MET A 46 0.002 -4.297 -24.545 1.00 0.00 N ATOM 737 CA MET A 46 0.978 -4.954 -25.407 1.00 0.00 C ATOM 738 C MET A 46 1.584 -3.953 -26.384 1.00 0.00 C ATOM 739 O MET A 46 2.803 -3.869 -26.533 1.00 0.00 O ATOM 740 CB MET A 46 0.355 -6.148 -26.127 1.00 0.00 C ATOM 741 CG MET A 46 1.414 -6.981 -26.802 1.00 0.00 C ATOM 742 SD MET A 46 0.587 -8.454 -27.503 1.00 0.00 S ATOM 743 CE MET A 46 -0.338 -7.681 -28.842 1.00 0.00 C ATOM 0 H MET A 46 -0.952 -4.646 -24.636 1.00 0.00 H new ATOM 0 HA MET A 46 1.786 -5.341 -24.787 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.196 -6.761 -25.414 1.00 0.00 H new ATOM 0 HB3 MET A 46 -0.364 -5.797 -26.867 1.00 0.00 H new ATOM 0 HG2 MET A 46 1.910 -6.409 -27.587 1.00 0.00 H new ATOM 0 HG3 MET A 46 2.183 -7.276 -26.088 1.00 0.00 H new ATOM 0 HE1 MET A 46 -0.563 -8.425 -29.606 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.268 -7.269 -28.451 1.00 0.00 H new ATOM 0 HE3 MET A 46 0.257 -6.880 -29.281 1.00 0.00 H new ATOM 753 N LYS A 47 0.739 -3.029 -26.840 1.00 0.00 N ATOM 754 CA LYS A 47 1.177 -2.001 -27.774 1.00 0.00 C ATOM 755 C LYS A 47 2.214 -1.094 -27.120 1.00 0.00 C ATOM 756 O LYS A 47 2.934 -0.362 -27.799 1.00 0.00 O ATOM 757 CB LYS A 47 0.008 -1.146 -28.269 1.00 0.00 C ATOM 758 CG LYS A 47 -0.702 -0.368 -27.160 1.00 0.00 C ATOM 759 CD LYS A 47 -1.057 1.051 -27.561 1.00 0.00 C ATOM 760 CE LYS A 47 -2.392 1.207 -28.168 1.00 0.00 C ATOM 761 NZ LYS A 47 -2.315 1.686 -29.555 1.00 0.00 N ATOM 0 H LYS A 47 -0.245 -2.974 -26.578 1.00 0.00 H new ATOM 0 HA LYS A 47 1.617 -2.514 -28.629 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.376 -0.442 -29.015 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.716 -1.791 -28.768 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.612 -0.898 -26.878 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.063 -0.341 -26.277 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.998 1.688 -26.679 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.308 1.412 -28.266 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.915 0.251 -28.143 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.980 1.907 -27.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.275 1.782 -29.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.839 2.610 -29.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.776 1.005 -30.128 1.00 0.00 H new ATOM 775 N ASP A 48 2.091 -0.958 -25.801 1.00 0.00 N ATOM 776 CA ASP A 48 2.955 -0.065 -25.045 1.00 0.00 C ATOM 777 C ASP A 48 3.743 -0.845 -23.998 1.00 0.00 C ATOM 778 O ASP A 48 4.338 -0.261 -23.091 1.00 0.00 O ATOM 779 CB ASP A 48 2.183 1.128 -24.485 1.00 0.00 C ATOM 780 CG ASP A 48 2.461 2.423 -25.223 1.00 0.00 C ATOM 781 OD1 ASP A 48 1.789 2.748 -26.212 1.00 0.00 O ATOM 782 OD2 ASP A 48 3.398 3.123 -24.779 1.00 0.00 O ATOM 0 H ASP A 48 1.401 -1.456 -25.238 1.00 0.00 H new ATOM 0 HA ASP A 48 3.692 0.371 -25.720 1.00 0.00 H new ATOM 0 HB2 ASP A 48 1.115 0.914 -24.530 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.438 1.256 -23.433 1.00 0.00 H new ATOM 787 N CYS A 49 3.935 -2.133 -24.274 1.00 0.00 N ATOM 788 CA CYS A 49 4.846 -2.954 -23.490 1.00 0.00 C ATOM 789 C CYS A 49 6.293 -2.524 -23.741 1.00 0.00 C ATOM 790 O CYS A 49 6.704 -2.371 -24.895 1.00 0.00 O ATOM 791 CB CYS A 49 4.645 -4.438 -23.782 1.00 0.00 C ATOM 792 SG CYS A 49 5.151 -5.545 -22.445 1.00 0.00 S ATOM 0 H CYS A 49 3.470 -2.628 -25.035 1.00 0.00 H new ATOM 0 HA CYS A 49 4.624 -2.803 -22.434 1.00 0.00 H new ATOM 0 HB2 CYS A 49 3.591 -4.612 -24.001 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.204 -4.697 -24.681 1.00 0.00 H new ATOM 797 N THR A 50 7.120 -2.710 -22.713 1.00 0.00 N ATOM 798 CA THR A 50 8.566 -2.698 -22.870 1.00 0.00 C ATOM 799 C THR A 50 9.020 -3.757 -23.869 1.00 0.00 C ATOM 800 O THR A 50 10.040 -3.588 -24.542 1.00 0.00 O ATOM 801 CB THR A 50 9.304 -2.896 -21.478 1.00 0.00 C ATOM 802 OG1 THR A 50 8.889 -1.769 -20.643 1.00 0.00 O ATOM 803 CG2 THR A 50 10.823 -2.998 -21.595 1.00 0.00 C ATOM 0 H THR A 50 6.805 -2.872 -21.756 1.00 0.00 H new ATOM 0 HA THR A 50 8.840 -1.718 -23.260 1.00 0.00 H new ATOM 0 HB THR A 50 9.020 -3.851 -21.037 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.315 -1.839 -19.763 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.256 -3.132 -20.604 1.00 0.00 H new ATOM 0 HG22 THR A 50 11.083 -3.850 -22.223 1.00 0.00 H new ATOM 0 HG23 THR A 50 11.216 -2.085 -22.042 1.00 0.00 H new ATOM 811 N GLU A 51 8.136 -4.716 -24.132 1.00 0.00 N ATOM 812 CA GLU A 51 8.279 -5.586 -25.295 1.00 0.00 C ATOM 813 C GLU A 51 7.934 -4.824 -26.569 1.00 0.00 C ATOM 814 O GLU A 51 6.826 -4.929 -27.097 1.00 0.00 O ATOM 815 CB GLU A 51 7.362 -6.794 -25.085 1.00 0.00 C ATOM 816 CG GLU A 51 7.707 -7.950 -24.335 1.00 0.00 C ATOM 817 CD GLU A 51 9.074 -8.526 -24.557 1.00 0.00 C ATOM 818 OE1 GLU A 51 9.943 -7.964 -23.857 1.00 0.00 O ATOM 819 OE2 GLU A 51 9.326 -9.396 -25.373 1.00 0.00 O ATOM 0 H GLU A 51 7.316 -4.910 -23.557 1.00 0.00 H new ATOM 0 HA GLU A 51 9.308 -5.928 -25.404 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.449 -6.404 -24.634 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.099 -7.149 -26.081 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.610 -7.708 -23.277 1.00 0.00 H new ATOM 0 HG3 GLU A 51 6.973 -8.726 -24.553 1.00 0.00 H new ATOM 826 N ARG A 52 8.798 -3.867 -26.904 1.00 0.00 N ATOM 827 CA ARG A 52 8.541 -2.955 -28.006 1.00 0.00 C ATOM 828 C ARG A 52 9.745 -2.040 -28.228 1.00 0.00 C ATOM 829 O ARG A 52 10.359 -1.571 -27.269 1.00 0.00 O ATOM 830 CB ARG A 52 7.287 -2.103 -27.763 1.00 0.00 C ATOM 831 CG ARG A 52 6.956 -1.128 -28.885 1.00 0.00 C ATOM 832 CD ARG A 52 5.997 -0.079 -28.435 1.00 0.00 C ATOM 833 NE ARG A 52 5.210 0.454 -29.538 1.00 0.00 N ATOM 834 CZ ARG A 52 4.767 1.712 -29.580 1.00 0.00 C ATOM 835 NH1 ARG A 52 4.849 2.514 -28.522 1.00 0.00 N ATOM 836 NH2 ARG A 52 4.180 2.159 -30.690 1.00 0.00 N ATOM 0 H ARG A 52 9.683 -3.707 -26.423 1.00 0.00 H new ATOM 0 HA ARG A 52 8.371 -3.562 -28.895 1.00 0.00 H new ATOM 0 HB2 ARG A 52 6.436 -2.767 -27.614 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.419 -1.541 -26.838 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.872 -0.656 -29.240 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.531 -1.673 -29.728 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.329 -0.498 -27.683 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.546 0.732 -27.957 1.00 0.00 H new ATOM 0 HE ARG A 52 4.986 -0.165 -30.317 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.258 2.171 -27.653 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.503 3.472 -28.580 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.074 1.541 -31.495 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.837 3.119 -30.735 1.00 0.00 H new ATOM 850 N GLN A 53 9.901 -1.598 -29.473 1.00 0.00 N ATOM 851 CA GLN A 53 10.823 -0.513 -29.785 1.00 0.00 C ATOM 852 C GLN A 53 10.731 -0.144 -31.260 1.00 0.00 C ATOM 853 O GLN A 53 9.966 0.736 -31.651 1.00 0.00 O ATOM 854 CB GLN A 53 12.265 -0.832 -29.383 1.00 0.00 C ATOM 855 CG GLN A 53 13.242 0.292 -29.669 1.00 0.00 C ATOM 856 CD GLN A 53 13.094 1.458 -28.723 1.00 0.00 C ATOM 857 OE1 GLN A 53 13.552 1.435 -27.584 1.00 0.00 O ATOM 858 NE2 GLN A 53 12.383 2.481 -29.193 1.00 0.00 N ATOM 0 H GLN A 53 9.402 -1.974 -30.279 1.00 0.00 H new ATOM 0 HA GLN A 53 10.521 0.348 -29.189 1.00 0.00 H new ATOM 0 HB2 GLN A 53 12.293 -1.063 -28.318 1.00 0.00 H new ATOM 0 HB3 GLN A 53 12.590 -1.728 -29.912 1.00 0.00 H new ATOM 0 HG2 GLN A 53 14.259 -0.094 -29.605 1.00 0.00 H new ATOM 0 HG3 GLN A 53 13.097 0.640 -30.692 1.00 0.00 H new ATOM 0 HE21 GLN A 53 12.022 2.456 -30.147 1.00 0.00 H new ATOM 0 HE22 GLN A 53 12.199 3.290 -28.599 1.00 0.00 H new ATOM 867 N ALA A 54 11.436 -0.912 -32.085 1.00 0.00 N ATOM 868 CA ALA A 54 11.358 -0.753 -33.529 1.00 0.00 C ATOM 869 C ALA A 54 11.849 0.628 -33.945 1.00 0.00 C ATOM 870 O ALA A 54 13.044 0.839 -34.153 1.00 0.00 O ATOM 871 CB ALA A 54 9.937 -1.011 -34.019 1.00 0.00 C ATOM 0 H ALA A 54 12.068 -1.651 -31.776 1.00 0.00 H new ATOM 0 HA ALA A 54 12.011 -1.490 -33.997 1.00 0.00 H new ATOM 0 HB1 ALA A 54 9.897 -0.888 -35.101 1.00 0.00 H new ATOM 0 HB2 ALA A 54 9.641 -2.027 -33.759 1.00 0.00 H new ATOM 0 HB3 ALA A 54 9.255 -0.303 -33.548 1.00 0.00 H new ATOM 877 N ASN A 55 10.940 1.599 -33.900 1.00 0.00 N ATOM 878 CA ASN A 55 11.315 2.999 -34.045 1.00 0.00 C ATOM 879 C ASN A 55 10.146 3.903 -33.663 1.00 0.00 C ATOM 880 O ASN A 55 10.356 4.919 -32.983 1.00 0.00 O ATOM 881 CB ASN A 55 11.901 3.286 -35.425 1.00 0.00 C ATOM 882 CG ASN A 55 13.039 4.289 -35.398 1.00 0.00 C ATOM 883 OD1 ASN A 55 14.157 3.992 -35.845 1.00 0.00 O ATOM 884 ND2 ASN A 55 12.766 5.477 -34.860 1.00 0.00 N ATOM 885 OXT ASN A 55 9.041 3.733 -34.199 1.00 0.00 O ATOM 0 H ASN A 55 9.942 1.441 -33.765 1.00 0.00 H new ATOM 0 HA ASN A 55 12.120 3.227 -33.347 1.00 0.00 H new ATOM 0 HB2 ASN A 55 12.259 2.353 -35.861 1.00 0.00 H new ATOM 0 HB3 ASN A 55 11.111 3.661 -36.076 1.00 0.00 H new ATOM 0 HD21 ASN A 55 13.493 6.190 -34.802 1.00 0.00 H new ATOM 0 HD22 ASN A 55 11.830 5.673 -34.506 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -2.556 -2.213 5.946 1.00 0.00 ZN HETATM 894 ZN ZN A 57 3.653 -5.366 -20.707 1.00 0.00 ZN