USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 437 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 Set 1.1: A 28 SER OG : rot 180:sc= -0.112 USER MOD Set 1.2: A 29 THR OG1 : rot -91:sc= -1.22 USER MOD Set 2.1: A 1 ASP N :NH3+ -147:sc= 0.205 (180deg=0) USER MOD Set 2.2: A 3 TYR OH : rot -155:sc= -2.56! USER MOD Single : A 2 ASN :FLIP amide:sc= -0.186 F(o=-0.98,f=-0.19) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0409 USER MOD Single : A 13 THR OG1 : rot -15:sc= -3.93! USER MOD Single : A 18 TYR OH : rot -39:sc= -0.0923 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.99! C(o=-5!,f=-3!) USER MOD Single : A 22 HIS : no HE2:sc= -1.58 K(o=-1.6,f=-4.7!) USER MOD Single : A 33 TYR OH : rot 130:sc= 0.0989 USER MOD Single : A 35 LYS NZ :NH3+ -128:sc= -0.615 (180deg=-1.14) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= -0.1 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -11.9! C(o=-12!,f=-17!) USER MOD Single : A 48 SER OG : rot 180:sc= 0.0783 USER MOD Single : A 51 SER OG : rot 180:sc= 0.00518 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= -0.358 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.539 2.342 9.826 1.00 0.00 N ATOM 2 CA ASP A 1 -8.178 3.109 8.719 1.00 0.00 C ATOM 3 C ASP A 1 -9.442 2.378 8.258 1.00 0.00 C ATOM 4 O ASP A 1 -10.547 2.784 8.557 1.00 0.00 O ATOM 5 CB ASP A 1 -7.198 3.226 7.550 1.00 0.00 C ATOM 6 CG ASP A 1 -7.230 4.654 6.999 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.188 5.356 7.282 1.00 0.00 O ATOM 8 OD2 ASP A 1 -6.297 5.021 6.304 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.083 3.002 10.488 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.263 1.791 10.330 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.824 1.696 9.434 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.443 4.106 9.070 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.190 2.974 7.880 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -7.463 2.516 6.766 1.00 0.00 H new ATOM 15 N ASN A 2 -9.289 1.303 7.535 1.00 0.00 N ATOM 16 CA ASN A 2 -10.483 0.547 7.059 1.00 0.00 C ATOM 17 C ASN A 2 -10.022 -0.673 6.259 1.00 0.00 C ATOM 18 O ASN A 2 -10.482 -0.915 5.159 1.00 0.00 O ATOM 19 CB ASN A 2 -11.347 1.455 6.151 1.00 0.00 C ATOM 20 CG ASN A 2 -10.430 2.291 5.243 1.00 0.00 C ATOM 21 OD1 ASN A 2 -9.523 1.709 4.487 1.00 0.00 O flip ATOM 22 ND2 ASN A 2 -10.539 3.501 5.218 1.00 0.00 N flip ATOM 0 H ASN A 2 -8.389 0.915 7.253 1.00 0.00 H new ATOM 0 HA ASN A 2 -11.073 0.225 7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -12.020 0.848 5.546 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -11.969 2.110 6.760 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -11.238 3.962 5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -9.931 4.055 4.615 1.00 0.00 H new ATOM 29 N TYR A 3 -9.129 -1.454 6.803 1.00 0.00 N ATOM 30 CA TYR A 3 -8.656 -2.661 6.067 1.00 0.00 C ATOM 31 C TYR A 3 -9.584 -3.840 6.374 1.00 0.00 C ATOM 32 O TYR A 3 -9.202 -4.989 6.269 1.00 0.00 O ATOM 33 CB TYR A 3 -7.216 -3.008 6.488 1.00 0.00 C ATOM 34 CG TYR A 3 -6.495 -1.767 6.980 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.422 -0.615 6.177 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.910 -1.764 8.253 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.767 0.526 6.650 1.00 0.00 C ATOM 38 CE2 TYR A 3 -5.261 -0.620 8.724 1.00 0.00 C ATOM 39 CZ TYR A 3 -5.189 0.527 7.923 1.00 0.00 C ATOM 40 OH TYR A 3 -4.548 1.656 8.387 1.00 0.00 O ATOM 0 H TYR A 3 -8.708 -1.310 7.721 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.669 -2.456 4.997 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.232 -3.763 7.274 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.677 -3.439 5.644 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.872 -0.612 5.195 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.961 -2.648 8.872 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.707 1.409 6.031 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.814 -0.620 9.707 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.888 1.402 9.066 1.00 0.00 H new ATOM 50 N ALA A 4 -10.807 -3.562 6.736 1.00 0.00 N ATOM 51 CA ALA A 4 -11.772 -4.656 7.033 1.00 0.00 C ATOM 52 C ALA A 4 -13.027 -4.443 6.184 1.00 0.00 C ATOM 53 O ALA A 4 -14.069 -5.014 6.438 1.00 0.00 O ATOM 54 CB ALA A 4 -12.144 -4.625 8.517 1.00 0.00 C ATOM 0 H ALA A 4 -11.180 -2.618 6.839 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.324 -5.622 6.800 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.850 -5.427 8.732 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.246 -4.761 9.120 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.601 -3.665 8.758 1.00 0.00 H new ATOM 60 N ASP A 5 -12.929 -3.620 5.172 1.00 0.00 N ATOM 61 CA ASP A 5 -14.106 -3.360 4.298 1.00 0.00 C ATOM 62 C ASP A 5 -13.668 -3.422 2.830 1.00 0.00 C ATOM 63 O ASP A 5 -14.260 -4.111 2.024 1.00 0.00 O ATOM 64 CB ASP A 5 -14.677 -1.969 4.607 1.00 0.00 C ATOM 65 CG ASP A 5 -15.475 -2.026 5.912 1.00 0.00 C ATOM 66 OD1 ASP A 5 -16.371 -2.849 5.999 1.00 0.00 O ATOM 67 OD2 ASP A 5 -15.176 -1.245 6.800 1.00 0.00 O ATOM 0 H ASP A 5 -12.080 -3.116 4.914 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.873 -4.112 4.482 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.869 -1.243 4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -15.318 -1.637 3.790 1.00 0.00 H new ATOM 72 N LEU A 6 -12.629 -2.710 2.482 1.00 0.00 N ATOM 73 CA LEU A 6 -12.145 -2.732 1.069 1.00 0.00 C ATOM 74 C LEU A 6 -12.029 -4.192 0.607 1.00 0.00 C ATOM 75 O LEU A 6 -12.072 -5.116 1.395 1.00 0.00 O ATOM 76 CB LEU A 6 -10.761 -2.021 1.001 1.00 0.00 C ATOM 77 CG LEU A 6 -9.723 -2.831 1.763 1.00 0.00 C ATOM 78 CD1 LEU A 6 -9.276 -4.057 0.973 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.510 -1.939 2.043 1.00 0.00 C ATOM 0 H LEU A 6 -12.094 -2.114 3.114 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.842 -2.210 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.453 -1.905 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.836 -1.020 1.425 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.172 -3.178 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.535 -4.611 1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.136 -4.698 0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.838 -3.740 0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.758 -2.508 2.589 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.088 -1.592 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.819 -1.081 2.640 1.00 0.00 H new ATOM 91 N SER A 7 -11.888 -4.392 -0.671 1.00 0.00 N ATOM 92 CA SER A 7 -11.772 -5.769 -1.236 1.00 0.00 C ATOM 93 C SER A 7 -10.440 -5.892 -1.993 1.00 0.00 C ATOM 94 O SER A 7 -9.552 -5.079 -1.828 1.00 0.00 O ATOM 95 CB SER A 7 -12.944 -6.012 -2.205 1.00 0.00 C ATOM 96 OG SER A 7 -13.313 -7.383 -2.163 1.00 0.00 O ATOM 0 H SER A 7 -11.847 -3.645 -1.365 1.00 0.00 H new ATOM 0 HA SER A 7 -11.802 -6.507 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.793 -5.387 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.657 -5.732 -3.218 1.00 0.00 H new ATOM 0 HG SER A 7 -14.060 -7.540 -2.778 1.00 0.00 H new ATOM 102 N ASP A 8 -10.279 -6.909 -2.806 1.00 0.00 N ATOM 103 CA ASP A 8 -8.990 -7.070 -3.541 1.00 0.00 C ATOM 104 C ASP A 8 -8.711 -5.856 -4.428 1.00 0.00 C ATOM 105 O ASP A 8 -7.646 -5.286 -4.363 1.00 0.00 O ATOM 106 CB ASP A 8 -9.019 -8.339 -4.395 1.00 0.00 C ATOM 107 CG ASP A 8 -9.801 -8.094 -5.688 1.00 0.00 C ATOM 108 OD1 ASP A 8 -11.016 -8.201 -5.650 1.00 0.00 O ATOM 109 OD2 ASP A 8 -9.173 -7.805 -6.692 1.00 0.00 O ATOM 0 H ASP A 8 -10.979 -7.627 -2.990 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.191 -7.152 -2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.001 -8.649 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.478 -9.153 -3.833 1.00 0.00 H new ATOM 114 N THR A 9 -9.642 -5.456 -5.265 1.00 0.00 N ATOM 115 CA THR A 9 -9.389 -4.281 -6.147 1.00 0.00 C ATOM 116 C THR A 9 -8.686 -3.205 -5.342 1.00 0.00 C ATOM 117 O THR A 9 -7.631 -2.765 -5.709 1.00 0.00 O ATOM 118 CB THR A 9 -10.706 -3.717 -6.697 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.183 -4.564 -7.734 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.479 -2.298 -7.257 1.00 0.00 C ATOM 0 H THR A 9 -10.558 -5.892 -5.372 1.00 0.00 H new ATOM 0 HA THR A 9 -8.769 -4.598 -6.986 1.00 0.00 H new ATOM 0 HB THR A 9 -11.440 -3.669 -5.892 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.025 -4.207 -8.086 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.419 -1.905 -7.645 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.115 -1.647 -6.462 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.743 -2.337 -8.060 1.00 0.00 H new ATOM 128 N GLU A 10 -9.274 -2.782 -4.253 1.00 0.00 N ATOM 129 CA GLU A 10 -8.633 -1.712 -3.424 1.00 0.00 C ATOM 130 C GLU A 10 -7.239 -2.135 -2.999 1.00 0.00 C ATOM 131 O GLU A 10 -6.322 -1.340 -3.006 1.00 0.00 O ATOM 132 CB GLU A 10 -9.459 -1.422 -2.177 1.00 0.00 C ATOM 133 CG GLU A 10 -10.898 -1.148 -2.600 1.00 0.00 C ATOM 134 CD GLU A 10 -11.694 -0.583 -1.420 1.00 0.00 C ATOM 135 OE1 GLU A 10 -11.126 0.182 -0.660 1.00 0.00 O ATOM 136 OE2 GLU A 10 -12.858 -0.928 -1.298 1.00 0.00 O ATOM 0 H GLU A 10 -10.167 -3.128 -3.901 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.575 -0.811 -4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.421 -2.269 -1.492 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.051 -0.563 -1.644 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.913 -0.442 -3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.362 -2.068 -2.955 1.00 0.00 H new ATOM 143 N LEU A 11 -7.048 -3.368 -2.631 1.00 0.00 N ATOM 144 CA LEU A 11 -5.679 -3.765 -2.224 1.00 0.00 C ATOM 145 C LEU A 11 -4.750 -3.391 -3.353 1.00 0.00 C ATOM 146 O LEU A 11 -3.725 -2.794 -3.149 1.00 0.00 O ATOM 147 CB LEU A 11 -5.561 -5.264 -1.985 1.00 0.00 C ATOM 148 CG LEU A 11 -4.110 -5.559 -1.643 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.042 -6.598 -0.529 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.395 -6.095 -2.876 1.00 0.00 C ATOM 0 H LEU A 11 -7.759 -4.099 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.431 -3.260 -1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.217 -5.576 -1.172 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.866 -5.819 -2.872 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.628 -4.640 -1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.999 -6.805 -0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.550 -6.216 0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.528 -7.516 -0.858 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.354 -6.306 -2.630 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.882 -7.011 -3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.436 -5.352 -3.672 1.00 0.00 H new ATOM 162 N THR A 12 -5.131 -3.734 -4.550 1.00 0.00 N ATOM 163 CA THR A 12 -4.309 -3.405 -5.734 1.00 0.00 C ATOM 164 C THR A 12 -4.451 -1.916 -6.019 1.00 0.00 C ATOM 165 O THR A 12 -3.577 -1.299 -6.590 1.00 0.00 O ATOM 166 CB THR A 12 -4.798 -4.241 -6.917 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.459 -5.399 -6.425 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.596 -4.664 -7.763 1.00 0.00 C ATOM 0 H THR A 12 -5.994 -4.237 -4.756 1.00 0.00 H new ATOM 0 HA THR A 12 -3.257 -3.631 -5.560 1.00 0.00 H new ATOM 0 HB THR A 12 -5.487 -3.656 -7.526 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.777 -5.939 -7.178 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.938 -5.261 -8.609 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.079 -3.777 -8.130 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.913 -5.256 -7.154 1.00 0.00 H new ATOM 176 N THR A 13 -5.517 -1.315 -5.569 1.00 0.00 N ATOM 177 CA THR A 13 -5.657 0.145 -5.763 1.00 0.00 C ATOM 178 C THR A 13 -4.898 0.811 -4.612 1.00 0.00 C ATOM 179 O THR A 13 -4.808 2.013 -4.525 1.00 0.00 O ATOM 180 CB THR A 13 -7.124 0.574 -5.715 1.00 0.00 C ATOM 181 OG1 THR A 13 -7.961 -0.541 -5.967 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.376 1.639 -6.777 1.00 0.00 C ATOM 0 H THR A 13 -6.288 -1.771 -5.080 1.00 0.00 H new ATOM 0 HA THR A 13 -5.264 0.434 -6.738 1.00 0.00 H new ATOM 0 HB THR A 13 -7.346 0.977 -4.727 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.428 -1.271 -6.345 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.421 1.946 -6.744 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.738 2.502 -6.585 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.148 1.232 -7.762 1.00 0.00 H new ATOM 190 N LEU A 14 -4.354 0.013 -3.722 1.00 0.00 N ATOM 191 CA LEU A 14 -3.585 0.539 -2.573 1.00 0.00 C ATOM 192 C LEU A 14 -2.162 -0.061 -2.642 1.00 0.00 C ATOM 193 O LEU A 14 -1.261 0.363 -1.948 1.00 0.00 O ATOM 194 CB LEU A 14 -4.257 0.096 -1.269 1.00 0.00 C ATOM 195 CG LEU A 14 -5.665 0.716 -1.152 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.398 0.073 0.028 1.00 0.00 C ATOM 197 CD2 LEU A 14 -5.598 2.236 -0.925 1.00 0.00 C ATOM 0 H LEU A 14 -4.419 -1.004 -3.755 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.545 1.628 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.328 -0.991 -1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.648 0.398 -0.417 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.194 0.532 -2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.394 0.506 0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.483 -1.001 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.840 0.255 0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.609 2.637 -0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.054 2.443 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.084 2.707 -1.763 1.00 0.00 H new ATOM 209 N LEU A 15 -1.978 -1.048 -3.499 1.00 0.00 N ATOM 210 CA LEU A 15 -0.657 -1.725 -3.678 1.00 0.00 C ATOM 211 C LEU A 15 -0.167 -1.404 -5.097 1.00 0.00 C ATOM 212 O LEU A 15 0.958 -1.679 -5.467 1.00 0.00 O ATOM 213 CB LEU A 15 -0.877 -3.246 -3.453 1.00 0.00 C ATOM 214 CG LEU A 15 -0.483 -3.587 -2.036 1.00 0.00 C ATOM 215 CD1 LEU A 15 1.047 -3.533 -1.937 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.094 -2.594 -1.035 1.00 0.00 C ATOM 0 H LEU A 15 -2.717 -1.418 -4.097 1.00 0.00 H new ATOM 0 HA LEU A 15 0.100 -1.385 -2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.921 -3.507 -3.628 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.281 -3.823 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.855 -4.582 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.355 -3.776 -0.920 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.482 -4.253 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.393 -2.531 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.793 -2.865 -0.023 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.742 -1.587 -1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.181 -2.624 -1.110 1.00 0.00 H new ATOM 228 N ARG A 16 -1.026 -0.794 -5.879 1.00 0.00 N ATOM 229 CA ARG A 16 -0.673 -0.397 -7.278 1.00 0.00 C ATOM 230 C ARG A 16 -0.856 1.127 -7.442 1.00 0.00 C ATOM 231 O ARG A 16 -0.367 1.710 -8.388 1.00 0.00 O ATOM 232 CB ARG A 16 -1.654 -1.083 -8.247 1.00 0.00 C ATOM 233 CG ARG A 16 -1.052 -1.258 -9.655 1.00 0.00 C ATOM 234 CD ARG A 16 -1.848 -0.433 -10.675 1.00 0.00 C ATOM 235 NE ARG A 16 -1.315 -0.695 -12.042 1.00 0.00 N ATOM 236 CZ ARG A 16 -1.322 0.253 -12.938 1.00 0.00 C ATOM 237 NH1 ARG A 16 -0.608 1.330 -12.753 1.00 0.00 N ATOM 238 NH2 ARG A 16 -2.042 0.125 -14.019 1.00 0.00 N ATOM 0 H ARG A 16 -1.976 -0.550 -5.599 1.00 0.00 H new ATOM 0 HA ARG A 16 0.358 -0.685 -7.485 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.933 -2.059 -7.849 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.568 -0.493 -8.315 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.009 -0.942 -9.655 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.066 -2.311 -9.937 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.905 -0.696 -10.627 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.773 0.629 -10.440 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.945 -1.616 -12.277 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.045 1.430 -11.908 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.613 2.072 -13.453 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.600 -0.717 -14.164 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.047 0.867 -14.719 1.00 0.00 H new ATOM 252 N ARG A 17 -1.577 1.783 -6.549 1.00 0.00 N ATOM 253 CA ARG A 17 -1.793 3.247 -6.706 1.00 0.00 C ATOM 254 C ARG A 17 -0.599 3.997 -6.114 1.00 0.00 C ATOM 255 O ARG A 17 -0.243 5.069 -6.563 1.00 0.00 O ATOM 256 CB ARG A 17 -3.121 3.648 -6.028 1.00 0.00 C ATOM 257 CG ARG A 17 -2.905 4.031 -4.560 1.00 0.00 C ATOM 258 CD ARG A 17 -2.988 5.557 -4.397 1.00 0.00 C ATOM 259 NE ARG A 17 -4.270 6.081 -4.977 1.00 0.00 N ATOM 260 CZ ARG A 17 -4.270 6.642 -6.156 1.00 0.00 C ATOM 261 NH1 ARG A 17 -3.516 7.683 -6.383 1.00 0.00 N ATOM 262 NH2 ARG A 17 -5.026 6.163 -7.107 1.00 0.00 N ATOM 0 H ARG A 17 -2.016 1.363 -5.730 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.868 3.511 -7.761 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.566 4.487 -6.563 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.827 2.820 -6.090 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.657 3.549 -3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.933 3.673 -4.222 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.926 5.819 -3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.139 6.028 -4.893 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.140 5.999 -4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.927 8.058 -5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.516 8.121 -7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.616 5.351 -6.929 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.026 6.601 -8.028 1.00 0.00 H new ATOM 276 N TYR A 18 0.051 3.423 -5.139 1.00 0.00 N ATOM 277 CA TYR A 18 1.251 4.085 -4.560 1.00 0.00 C ATOM 278 C TYR A 18 2.481 3.439 -5.188 1.00 0.00 C ATOM 279 O TYR A 18 3.553 4.010 -5.219 1.00 0.00 O ATOM 280 CB TYR A 18 1.303 3.878 -3.043 1.00 0.00 C ATOM 281 CG TYR A 18 0.313 4.784 -2.352 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.391 6.176 -2.494 1.00 0.00 C ATOM 283 CD2 TYR A 18 -0.686 4.219 -1.558 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.537 6.999 -1.841 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.614 5.038 -0.905 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.540 6.429 -1.047 1.00 0.00 C ATOM 287 OH TYR A 18 -2.454 7.238 -0.403 1.00 0.00 O ATOM 0 H TYR A 18 -0.197 2.527 -4.720 1.00 0.00 H new ATOM 0 HA TYR A 18 1.215 5.156 -4.762 1.00 0.00 H new ATOM 0 HB2 TYR A 18 1.081 2.838 -2.804 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.309 4.082 -2.676 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.165 6.614 -3.106 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.743 3.146 -1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.479 8.072 -1.950 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.387 4.598 -0.292 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.001 8.038 -0.064 1.00 0.00 H new ATOM 297 N ASN A 19 2.320 2.240 -5.687 1.00 0.00 N ATOM 298 CA ASN A 19 3.450 1.516 -6.323 1.00 0.00 C ATOM 299 C ASN A 19 4.275 0.822 -5.243 1.00 0.00 C ATOM 300 O ASN A 19 5.489 0.814 -5.276 1.00 0.00 O ATOM 301 CB ASN A 19 4.329 2.491 -7.104 1.00 0.00 C ATOM 302 CG ASN A 19 3.448 3.518 -7.824 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.200 3.228 -8.085 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 3.901 4.597 -8.150 1.00 0.00 N flip ATOM 0 H ASN A 19 1.438 1.728 -5.678 1.00 0.00 H new ATOM 0 HA ASN A 19 3.056 0.772 -7.016 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.016 2.998 -6.427 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.937 1.948 -7.828 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.874 4.824 -7.947 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.308 5.276 -8.627 1.00 0.00 H new ATOM 311 N ILE A 20 3.613 0.212 -4.302 1.00 0.00 N ATOM 312 CA ILE A 20 4.335 -0.522 -3.228 1.00 0.00 C ATOM 313 C ILE A 20 4.887 -1.793 -3.873 1.00 0.00 C ATOM 314 O ILE A 20 4.241 -2.365 -4.723 1.00 0.00 O ATOM 315 CB ILE A 20 3.299 -0.886 -2.121 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.887 0.352 -1.290 1.00 0.00 C ATOM 317 CG2 ILE A 20 3.868 -1.945 -1.175 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.426 0.201 -0.862 1.00 0.00 C ATOM 0 H ILE A 20 2.596 0.190 -4.230 1.00 0.00 H new ATOM 0 HA ILE A 20 5.141 0.062 -2.784 1.00 0.00 H new ATOM 0 HB ILE A 20 2.418 -1.277 -2.631 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.528 0.447 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.015 1.260 -1.879 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.129 -2.184 -0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.110 -2.845 -1.740 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.771 -1.561 -0.700 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.127 1.070 -0.275 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.794 0.125 -1.747 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.315 -0.700 -0.259 1.00 0.00 H new ATOM 330 N PRO A 21 6.057 -2.211 -3.472 1.00 0.00 N ATOM 331 CA PRO A 21 6.659 -3.426 -4.040 1.00 0.00 C ATOM 332 C PRO A 21 5.769 -4.619 -3.698 1.00 0.00 C ATOM 333 O PRO A 21 5.914 -5.261 -2.677 1.00 0.00 O ATOM 334 CB PRO A 21 8.062 -3.490 -3.374 1.00 0.00 C ATOM 335 CG PRO A 21 7.957 -2.613 -2.108 1.00 0.00 C ATOM 336 CD PRO A 21 6.870 -1.561 -2.418 1.00 0.00 C ATOM 0 HA PRO A 21 6.753 -3.430 -5.126 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.330 -4.516 -3.120 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.834 -3.117 -4.047 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.686 -3.212 -1.238 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.911 -2.136 -1.882 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.273 -1.328 -1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.305 -0.624 -2.766 1.00 0.00 H new ATOM 344 N HIS A 22 4.830 -4.894 -4.565 1.00 0.00 N ATOM 345 CA HIS A 22 3.884 -6.022 -4.335 1.00 0.00 C ATOM 346 C HIS A 22 3.920 -6.964 -5.542 1.00 0.00 C ATOM 347 O HIS A 22 4.020 -6.529 -6.673 1.00 0.00 O ATOM 348 CB HIS A 22 2.455 -5.473 -4.176 1.00 0.00 C ATOM 349 CG HIS A 22 1.906 -5.104 -5.531 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.146 -3.873 -6.118 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.163 -5.813 -6.443 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.566 -3.883 -7.330 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.951 -5.040 -7.578 1.00 0.00 N ATOM 0 H HIS A 22 4.678 -4.378 -5.432 1.00 0.00 H new ATOM 0 HA HIS A 22 4.175 -6.559 -3.432 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.817 -6.220 -3.704 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.460 -4.600 -3.523 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.668 -3.100 -5.706 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.799 -6.819 -6.300 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.594 -3.053 -8.021 1.00 0.00 H new ATOM 361 N GLY A 23 3.807 -8.241 -5.323 1.00 0.00 N ATOM 362 CA GLY A 23 3.799 -9.184 -6.467 1.00 0.00 C ATOM 363 C GLY A 23 2.375 -9.739 -6.593 1.00 0.00 C ATOM 364 O GLY A 23 1.471 -9.007 -6.942 1.00 0.00 O ATOM 0 H GLY A 23 3.720 -8.671 -4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.096 -8.677 -7.385 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.513 -9.991 -6.304 1.00 0.00 H new ATOM 368 N PRO A 24 2.196 -10.995 -6.280 1.00 0.00 N ATOM 369 CA PRO A 24 0.868 -11.624 -6.326 1.00 0.00 C ATOM 370 C PRO A 24 0.089 -11.271 -5.060 1.00 0.00 C ATOM 371 O PRO A 24 0.555 -11.487 -3.959 1.00 0.00 O ATOM 372 CB PRO A 24 1.172 -13.117 -6.351 1.00 0.00 C ATOM 373 CG PRO A 24 2.586 -13.279 -5.741 1.00 0.00 C ATOM 374 CD PRO A 24 3.280 -11.909 -5.865 1.00 0.00 C ATOM 0 HA PRO A 24 0.269 -11.300 -7.177 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.433 -13.675 -5.775 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.141 -13.504 -7.370 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.524 -13.589 -4.698 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.150 -14.048 -6.269 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.723 -11.599 -4.919 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.084 -11.934 -6.600 1.00 0.00 H new ATOM 382 N VAL A 25 -1.094 -10.747 -5.195 1.00 0.00 N ATOM 383 CA VAL A 25 -1.881 -10.409 -3.976 1.00 0.00 C ATOM 384 C VAL A 25 -2.505 -11.694 -3.431 1.00 0.00 C ATOM 385 O VAL A 25 -3.658 -11.989 -3.675 1.00 0.00 O ATOM 386 CB VAL A 25 -2.981 -9.398 -4.303 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.709 -9.053 -3.007 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.360 -8.126 -4.908 1.00 0.00 C ATOM 0 H VAL A 25 -1.548 -10.539 -6.085 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.221 -9.962 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.678 -9.821 -5.027 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.500 -8.332 -3.215 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.145 -9.957 -2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.003 -8.623 -2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.149 -7.410 -5.139 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.667 -7.684 -4.193 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.824 -8.382 -5.822 1.00 0.00 H new ATOM 398 N VAL A 26 -1.742 -12.470 -2.707 1.00 0.00 N ATOM 399 CA VAL A 26 -2.277 -13.750 -2.162 1.00 0.00 C ATOM 400 C VAL A 26 -2.661 -13.581 -0.688 1.00 0.00 C ATOM 401 O VAL A 26 -2.307 -12.612 -0.045 1.00 0.00 O ATOM 402 CB VAL A 26 -1.205 -14.835 -2.292 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.827 -15.002 -3.765 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.035 -14.428 -1.491 1.00 0.00 C ATOM 0 H VAL A 26 -0.770 -12.271 -2.470 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.166 -14.036 -2.724 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.593 -15.777 -1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.064 -15.774 -3.859 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.709 -15.292 -4.336 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.439 -14.059 -4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.798 -15.201 -1.584 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.424 -13.486 -1.877 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.233 -14.307 -0.441 1.00 0.00 H new ATOM 414 N GLY A 27 -3.395 -14.523 -0.156 1.00 0.00 N ATOM 415 CA GLY A 27 -3.826 -14.440 1.272 1.00 0.00 C ATOM 416 C GLY A 27 -2.623 -14.168 2.185 1.00 0.00 C ATOM 417 O GLY A 27 -2.570 -13.169 2.872 1.00 0.00 O ATOM 0 H GLY A 27 -3.717 -15.353 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.565 -13.647 1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.309 -15.372 1.566 1.00 0.00 H new ATOM 421 N SER A 28 -1.670 -15.060 2.214 1.00 0.00 N ATOM 422 CA SER A 28 -0.480 -14.869 3.097 1.00 0.00 C ATOM 423 C SER A 28 0.011 -13.417 3.040 1.00 0.00 C ATOM 424 O SER A 28 -0.067 -12.691 4.011 1.00 0.00 O ATOM 425 CB SER A 28 0.643 -15.800 2.637 1.00 0.00 C ATOM 426 OG SER A 28 0.772 -15.724 1.224 1.00 0.00 O ATOM 0 H SER A 28 -1.663 -15.918 1.662 1.00 0.00 H new ATOM 0 HA SER A 28 -0.765 -15.101 4.123 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.582 -15.519 3.114 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.427 -16.825 2.939 1.00 0.00 H new ATOM 0 HG SER A 28 1.493 -16.319 0.929 1.00 0.00 H new ATOM 432 N THR A 29 0.539 -12.995 1.923 1.00 0.00 N ATOM 433 CA THR A 29 1.060 -11.597 1.817 1.00 0.00 C ATOM 434 C THR A 29 -0.084 -10.619 1.527 1.00 0.00 C ATOM 435 O THR A 29 0.058 -9.704 0.742 1.00 0.00 O ATOM 436 CB THR A 29 2.089 -11.524 0.669 1.00 0.00 C ATOM 437 OG1 THR A 29 1.733 -12.473 -0.327 1.00 0.00 O ATOM 438 CG2 THR A 29 3.498 -11.846 1.184 1.00 0.00 C ATOM 0 H THR A 29 0.633 -13.557 1.077 1.00 0.00 H new ATOM 0 HA THR A 29 1.529 -11.324 2.762 1.00 0.00 H new ATOM 0 HB THR A 29 2.088 -10.515 0.256 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.182 -13.324 -0.143 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.209 -11.789 0.359 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.777 -11.127 1.954 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.511 -12.851 1.605 1.00 0.00 H new ATOM 446 N ARG A 30 -1.211 -10.800 2.153 1.00 0.00 N ATOM 447 CA ARG A 30 -2.351 -9.882 1.916 1.00 0.00 C ATOM 448 C ARG A 30 -2.285 -8.720 2.914 1.00 0.00 C ATOM 449 O ARG A 30 -2.363 -7.568 2.535 1.00 0.00 O ATOM 450 CB ARG A 30 -3.657 -10.668 2.076 1.00 0.00 C ATOM 451 CG ARG A 30 -4.851 -9.729 2.260 1.00 0.00 C ATOM 452 CD ARG A 30 -5.606 -9.645 0.930 1.00 0.00 C ATOM 453 NE ARG A 30 -6.712 -8.645 1.047 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.343 -8.245 -0.022 1.00 0.00 C ATOM 455 NH1 ARG A 30 -7.493 -9.058 -1.032 1.00 0.00 N ATOM 456 NH2 ARG A 30 -7.823 -7.034 -0.083 1.00 0.00 N ATOM 0 H ARG A 30 -1.390 -11.549 2.822 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.307 -9.470 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.816 -11.295 1.199 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.580 -11.335 2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.508 -10.100 3.047 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.512 -8.740 2.567 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.924 -9.357 0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.011 -10.622 0.667 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.972 -8.276 1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.117 -10.005 -0.985 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.986 -8.746 -1.869 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.705 -6.398 0.706 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.316 -6.722 -0.920 1.00 0.00 H new ATOM 470 N ARG A 31 -2.135 -9.001 4.181 1.00 0.00 N ATOM 471 CA ARG A 31 -2.061 -7.891 5.172 1.00 0.00 C ATOM 472 C ARG A 31 -0.756 -7.121 4.951 1.00 0.00 C ATOM 473 O ARG A 31 -0.753 -5.919 4.859 1.00 0.00 O ATOM 474 CB ARG A 31 -2.111 -8.457 6.599 1.00 0.00 C ATOM 475 CG ARG A 31 -1.666 -7.384 7.597 1.00 0.00 C ATOM 476 CD ARG A 31 -2.797 -7.114 8.588 1.00 0.00 C ATOM 477 NE ARG A 31 -3.191 -8.399 9.261 1.00 0.00 N ATOM 478 CZ ARG A 31 -4.152 -8.402 10.142 1.00 0.00 C ATOM 479 NH1 ARG A 31 -4.507 -7.288 10.723 1.00 0.00 N ATOM 480 NH2 ARG A 31 -4.759 -9.517 10.443 1.00 0.00 N ATOM 0 H ARG A 31 -2.061 -9.942 4.569 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.909 -7.219 5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.123 -8.788 6.834 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.464 -9.330 6.677 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.773 -7.713 8.128 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.403 -6.467 7.069 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.477 -6.385 9.332 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.654 -6.685 8.070 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.708 -9.267 9.029 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.033 -6.416 10.487 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.259 -7.289 11.412 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.482 -10.387 9.989 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.511 -9.518 11.132 1.00 0.00 H new ATOM 494 N LEU A 32 0.346 -7.809 4.849 1.00 0.00 N ATOM 495 CA LEU A 32 1.656 -7.130 4.619 1.00 0.00 C ATOM 496 C LEU A 32 1.478 -6.012 3.580 1.00 0.00 C ATOM 497 O LEU A 32 2.218 -5.049 3.562 1.00 0.00 O ATOM 498 CB LEU A 32 2.668 -8.186 4.119 1.00 0.00 C ATOM 499 CG LEU A 32 4.139 -7.720 4.241 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.467 -6.671 3.171 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.421 -7.142 5.636 1.00 0.00 C ATOM 0 H LEU A 32 0.398 -8.826 4.916 1.00 0.00 H new ATOM 0 HA LEU A 32 2.025 -6.682 5.542 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.536 -9.106 4.688 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.453 -8.422 3.077 1.00 0.00 H new ATOM 0 HG LEU A 32 4.775 -8.592 4.090 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.506 -6.357 3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.315 -7.101 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.813 -5.808 3.295 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.462 -6.823 5.694 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.768 -6.287 5.814 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.233 -7.906 6.391 1.00 0.00 H new ATOM 513 N TYR A 33 0.491 -6.115 2.726 1.00 0.00 N ATOM 514 CA TYR A 33 0.268 -5.044 1.711 1.00 0.00 C ATOM 515 C TYR A 33 -0.735 -4.045 2.268 1.00 0.00 C ATOM 516 O TYR A 33 -0.592 -2.850 2.101 1.00 0.00 O ATOM 517 CB TYR A 33 -0.272 -5.668 0.420 1.00 0.00 C ATOM 518 CG TYR A 33 0.820 -6.439 -0.302 1.00 0.00 C ATOM 519 CD1 TYR A 33 2.164 -6.367 0.108 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.472 -7.247 -1.387 1.00 0.00 C ATOM 521 CE1 TYR A 33 3.143 -7.101 -0.571 1.00 0.00 C ATOM 522 CE2 TYR A 33 1.452 -7.984 -2.063 1.00 0.00 C ATOM 523 CZ TYR A 33 2.787 -7.910 -1.655 1.00 0.00 C ATOM 524 OH TYR A 33 3.754 -8.636 -2.319 1.00 0.00 O ATOM 0 H TYR A 33 -0.168 -6.893 2.689 1.00 0.00 H new ATOM 0 HA TYR A 33 1.206 -4.535 1.489 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.102 -6.335 0.652 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.664 -4.887 -0.231 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.440 -5.745 0.947 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.558 -7.304 -1.706 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.175 -7.043 -0.258 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.177 -8.609 -2.899 1.00 0.00 H new ATOM 0 HH TYR A 33 3.464 -9.568 -2.402 1.00 0.00 H new ATOM 534 N GLU A 34 -1.732 -4.514 2.954 1.00 0.00 N ATOM 535 CA GLU A 34 -2.712 -3.573 3.545 1.00 0.00 C ATOM 536 C GLU A 34 -2.120 -3.018 4.844 1.00 0.00 C ATOM 537 O GLU A 34 -2.765 -2.293 5.574 1.00 0.00 O ATOM 538 CB GLU A 34 -4.017 -4.318 3.858 1.00 0.00 C ATOM 539 CG GLU A 34 -5.018 -4.199 2.697 1.00 0.00 C ATOM 540 CD GLU A 34 -6.117 -5.248 2.873 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.897 -6.190 3.618 1.00 0.00 O ATOM 542 OE2 GLU A 34 -7.161 -5.094 2.260 1.00 0.00 O ATOM 0 H GLU A 34 -1.910 -5.503 3.130 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.923 -2.763 2.847 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.802 -5.369 4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.461 -3.913 4.767 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.452 -3.199 2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.508 -4.345 1.745 1.00 0.00 H new ATOM 549 N LYS A 35 -0.905 -3.389 5.152 1.00 0.00 N ATOM 550 CA LYS A 35 -0.272 -2.929 6.406 1.00 0.00 C ATOM 551 C LYS A 35 0.883 -1.965 6.110 1.00 0.00 C ATOM 552 O LYS A 35 1.173 -1.070 6.879 1.00 0.00 O ATOM 553 CB LYS A 35 0.187 -4.198 7.129 1.00 0.00 C ATOM 554 CG LYS A 35 1.702 -4.471 7.045 1.00 0.00 C ATOM 555 CD LYS A 35 2.521 -3.398 7.767 1.00 0.00 C ATOM 556 CE LYS A 35 1.697 -2.724 8.869 1.00 0.00 C ATOM 557 NZ LYS A 35 1.443 -3.698 9.967 1.00 0.00 N ATOM 0 H LYS A 35 -0.324 -3.998 4.576 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.961 -2.365 7.034 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.098 -4.126 8.178 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.347 -5.052 6.711 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.919 -5.446 7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.005 -4.515 5.999 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.414 -3.848 8.200 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.857 -2.649 7.050 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.229 -1.855 9.256 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.752 -2.364 8.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.425 -3.728 10.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.764 -4.643 9.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.963 -3.404 10.819 1.00 0.00 H new ATOM 571 N LYS A 36 1.509 -2.117 4.988 1.00 0.00 N ATOM 572 CA LYS A 36 2.621 -1.183 4.599 1.00 0.00 C ATOM 573 C LYS A 36 1.955 0.141 4.326 1.00 0.00 C ATOM 574 O LYS A 36 2.411 1.215 4.663 1.00 0.00 O ATOM 575 CB LYS A 36 3.260 -1.681 3.307 1.00 0.00 C ATOM 576 CG LYS A 36 4.391 -2.658 3.643 1.00 0.00 C ATOM 577 CD LYS A 36 5.674 -1.851 3.933 1.00 0.00 C ATOM 578 CE LYS A 36 6.673 -2.657 4.787 1.00 0.00 C ATOM 579 NZ LYS A 36 8.010 -2.002 4.718 1.00 0.00 N ATOM 0 H LYS A 36 1.307 -2.850 4.308 1.00 0.00 H new ATOM 0 HA LYS A 36 3.387 -1.113 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.512 -2.173 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.649 -0.840 2.733 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.122 -3.264 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.556 -3.344 2.813 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.146 -1.567 2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.414 -0.928 4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.331 -2.706 5.821 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.737 -3.683 4.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.690 -2.540 5.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 8.334 -1.977 3.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.940 -1.031 5.084 1.00 0.00 H new ATOM 593 N ILE A 37 0.839 -0.007 3.722 1.00 0.00 N ATOM 594 CA ILE A 37 -0.066 1.081 3.341 1.00 0.00 C ATOM 595 C ILE A 37 -0.486 1.926 4.571 1.00 0.00 C ATOM 596 O ILE A 37 -1.299 2.821 4.455 1.00 0.00 O ATOM 597 CB ILE A 37 -1.256 0.329 2.713 1.00 0.00 C ATOM 598 CG1 ILE A 37 -1.838 1.110 1.521 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.369 0.065 3.753 1.00 0.00 C ATOM 600 CD1 ILE A 37 -2.841 2.159 2.016 1.00 0.00 C ATOM 0 H ILE A 37 0.486 -0.925 3.453 1.00 0.00 H new ATOM 0 HA ILE A 37 0.383 1.804 2.660 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.877 -0.629 2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.034 1.597 0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.329 0.423 0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.193 -0.467 3.277 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.970 -0.539 4.568 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.730 1.014 4.148 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.246 2.705 1.164 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.653 1.663 2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.338 2.855 2.687 1.00 0.00 H new ATOM 612 N PHE A 38 0.051 1.660 5.744 1.00 0.00 N ATOM 613 CA PHE A 38 -0.335 2.455 6.941 1.00 0.00 C ATOM 614 C PHE A 38 0.638 3.637 7.107 1.00 0.00 C ATOM 615 O PHE A 38 0.247 4.782 6.999 1.00 0.00 O ATOM 616 CB PHE A 38 -0.284 1.536 8.168 1.00 0.00 C ATOM 617 CG PHE A 38 -1.296 1.972 9.199 1.00 0.00 C ATOM 618 CD1 PHE A 38 -1.238 3.257 9.748 1.00 0.00 C ATOM 619 CD2 PHE A 38 -2.288 1.079 9.612 1.00 0.00 C ATOM 620 CE1 PHE A 38 -2.176 3.650 10.709 1.00 0.00 C ATOM 621 CE2 PHE A 38 -3.227 1.470 10.574 1.00 0.00 C ATOM 622 CZ PHE A 38 -3.171 2.757 11.122 1.00 0.00 C ATOM 0 H PHE A 38 0.738 0.926 5.915 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.343 2.854 6.828 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.483 0.507 7.867 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.716 1.554 8.601 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.469 3.946 9.430 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.330 0.086 9.189 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.132 4.643 11.132 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.994 0.780 10.893 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.895 3.061 11.863 1.00 0.00 H new ATOM 632 N GLU A 39 1.903 3.381 7.348 1.00 0.00 N ATOM 633 CA GLU A 39 2.872 4.516 7.492 1.00 0.00 C ATOM 634 C GLU A 39 2.983 5.215 6.160 1.00 0.00 C ATOM 635 O GLU A 39 3.280 6.386 6.068 1.00 0.00 O ATOM 636 CB GLU A 39 4.258 3.998 7.877 1.00 0.00 C ATOM 637 CG GLU A 39 4.257 3.696 9.356 1.00 0.00 C ATOM 638 CD GLU A 39 5.103 2.452 9.629 1.00 0.00 C ATOM 639 OE1 GLU A 39 6.049 2.228 8.892 1.00 0.00 O ATOM 640 OE2 GLU A 39 4.790 1.742 10.572 1.00 0.00 O ATOM 0 H GLU A 39 2.303 2.448 7.450 1.00 0.00 H new ATOM 0 HA GLU A 39 2.515 5.192 8.269 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.500 3.101 7.307 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.020 4.741 7.642 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.654 4.546 9.911 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.236 3.537 9.704 1.00 0.00 H new ATOM 647 N TYR A 40 2.750 4.491 5.127 1.00 0.00 N ATOM 648 CA TYR A 40 2.839 5.096 3.774 1.00 0.00 C ATOM 649 C TYR A 40 2.025 6.394 3.753 1.00 0.00 C ATOM 650 O TYR A 40 2.229 7.249 2.913 1.00 0.00 O ATOM 651 CB TYR A 40 2.287 4.124 2.727 1.00 0.00 C ATOM 652 CG TYR A 40 2.671 4.605 1.345 1.00 0.00 C ATOM 653 CD1 TYR A 40 2.040 5.727 0.795 1.00 0.00 C ATOM 654 CD2 TYR A 40 3.661 3.932 0.615 1.00 0.00 C ATOM 655 CE1 TYR A 40 2.398 6.178 -0.481 1.00 0.00 C ATOM 656 CE2 TYR A 40 4.018 4.382 -0.663 1.00 0.00 C ATOM 657 CZ TYR A 40 3.387 5.507 -1.210 1.00 0.00 C ATOM 658 OH TYR A 40 3.740 5.952 -2.468 1.00 0.00 O ATOM 0 H TYR A 40 2.500 3.502 5.149 1.00 0.00 H new ATOM 0 HA TYR A 40 3.882 5.310 3.540 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.683 3.123 2.899 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.202 4.057 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.276 6.245 1.356 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.149 3.066 1.038 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.911 7.044 -0.903 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.779 3.862 -1.226 1.00 0.00 H new ATOM 0 HH TYR A 40 4.441 5.374 -2.835 1.00 0.00 H new ATOM 668 N GLU A 41 1.089 6.545 4.656 1.00 0.00 N ATOM 669 CA GLU A 41 0.258 7.785 4.652 1.00 0.00 C ATOM 670 C GLU A 41 0.199 8.452 6.044 1.00 0.00 C ATOM 671 O GLU A 41 -0.599 9.343 6.260 1.00 0.00 O ATOM 672 CB GLU A 41 -1.162 7.410 4.226 1.00 0.00 C ATOM 673 CG GLU A 41 -1.256 7.414 2.700 1.00 0.00 C ATOM 674 CD GLU A 41 -2.603 8.002 2.272 1.00 0.00 C ATOM 675 OE1 GLU A 41 -3.609 7.588 2.824 1.00 0.00 O ATOM 676 OE2 GLU A 41 -2.604 8.856 1.401 1.00 0.00 O ATOM 0 H GLU A 41 0.867 5.871 5.388 1.00 0.00 H new ATOM 0 HA GLU A 41 0.711 8.496 3.961 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.421 6.425 4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.878 8.117 4.647 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.440 8.000 2.277 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.152 6.399 2.316 1.00 0.00 H new ATOM 683 N THR A 42 1.003 8.042 6.996 1.00 0.00 N ATOM 684 CA THR A 42 0.923 8.687 8.348 1.00 0.00 C ATOM 685 C THR A 42 2.316 9.027 8.898 1.00 0.00 C ATOM 686 O THR A 42 2.464 9.308 10.071 1.00 0.00 O ATOM 687 CB THR A 42 0.241 7.734 9.324 1.00 0.00 C ATOM 688 OG1 THR A 42 -1.030 7.356 8.814 1.00 0.00 O ATOM 689 CG2 THR A 42 0.071 8.427 10.676 1.00 0.00 C ATOM 0 H THR A 42 1.699 7.303 6.901 1.00 0.00 H new ATOM 0 HA THR A 42 0.354 9.611 8.241 1.00 0.00 H new ATOM 0 HB THR A 42 0.855 6.842 9.450 1.00 0.00 H new ATOM 0 HG1 THR A 42 -1.465 6.743 9.442 1.00 0.00 H new ATOM 0 HG21 THR A 42 -0.416 7.747 11.375 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.049 8.708 11.066 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.541 9.320 10.553 1.00 0.00 H new ATOM 697 N GLN A 43 3.331 9.020 8.083 1.00 0.00 N ATOM 698 CA GLN A 43 4.694 9.359 8.592 1.00 0.00 C ATOM 699 C GLN A 43 5.698 9.226 7.448 1.00 0.00 C ATOM 700 O GLN A 43 6.618 10.008 7.316 1.00 0.00 O ATOM 701 CB GLN A 43 5.070 8.441 9.772 1.00 0.00 C ATOM 702 CG GLN A 43 5.061 6.959 9.359 1.00 0.00 C ATOM 703 CD GLN A 43 6.503 6.371 9.347 1.00 0.00 C ATOM 704 OE1 GLN A 43 6.652 5.194 9.081 1.00 0.00 O ATOM 705 NE2 GLN A 43 7.592 7.101 9.616 1.00 0.00 N ATOM 0 H GLN A 43 3.280 8.796 7.089 1.00 0.00 H new ATOM 0 HA GLN A 43 4.707 10.386 8.958 1.00 0.00 H new ATOM 0 HB2 GLN A 43 6.059 8.710 10.143 1.00 0.00 H new ATOM 0 HB3 GLN A 43 4.369 8.595 10.592 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.439 6.390 10.049 1.00 0.00 H new ATOM 0 HG3 GLN A 43 4.615 6.857 8.370 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.499 8.091 9.843 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.515 6.667 9.594 1.00 0.00 H new ATOM 714 N ARG A 44 5.497 8.265 6.595 1.00 0.00 N ATOM 715 CA ARG A 44 6.396 8.091 5.422 1.00 0.00 C ATOM 716 C ARG A 44 5.530 7.691 4.228 1.00 0.00 C ATOM 717 O ARG A 44 4.329 7.552 4.345 1.00 0.00 O ATOM 718 CB ARG A 44 7.427 6.991 5.688 1.00 0.00 C ATOM 719 CG ARG A 44 8.368 7.424 6.814 1.00 0.00 C ATOM 720 CD ARG A 44 9.069 6.191 7.390 1.00 0.00 C ATOM 721 NE ARG A 44 9.882 5.530 6.308 1.00 0.00 N ATOM 722 CZ ARG A 44 10.586 4.467 6.588 1.00 0.00 C ATOM 723 NH1 ARG A 44 9.988 3.328 6.808 1.00 0.00 N ATOM 724 NH2 ARG A 44 11.887 4.542 6.647 1.00 0.00 N ATOM 0 H ARG A 44 4.740 7.584 6.660 1.00 0.00 H new ATOM 0 HA ARG A 44 6.931 9.020 5.227 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.922 6.064 5.960 1.00 0.00 H new ATOM 0 HB3 ARG A 44 7.998 6.788 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.105 8.132 6.435 1.00 0.00 H new ATOM 0 HG3 ARG A 44 7.807 7.936 7.596 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.714 6.480 8.220 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.333 5.492 7.786 1.00 0.00 H new ATOM 0 HE ARG A 44 9.882 5.911 5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.971 3.269 6.761 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.538 2.497 7.027 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.355 5.432 6.474 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.436 3.711 6.866 1.00 0.00 H new ATOM 738 N ARG A 45 6.112 7.511 3.078 1.00 0.00 N ATOM 739 CA ARG A 45 5.312 7.135 1.905 1.00 0.00 C ATOM 740 C ARG A 45 6.250 6.729 0.757 1.00 0.00 C ATOM 741 O ARG A 45 6.081 5.694 0.144 1.00 0.00 O ATOM 742 CB ARG A 45 4.500 8.342 1.479 1.00 0.00 C ATOM 743 CG ARG A 45 5.413 9.569 1.359 1.00 0.00 C ATOM 744 CD ARG A 45 4.570 10.844 1.290 1.00 0.00 C ATOM 745 NE ARG A 45 3.585 10.857 2.420 1.00 0.00 N ATOM 746 CZ ARG A 45 2.689 11.803 2.489 1.00 0.00 C ATOM 747 NH1 ARG A 45 1.817 11.945 1.528 1.00 0.00 N ATOM 748 NH2 ARG A 45 2.664 12.604 3.517 1.00 0.00 N ATOM 0 H ARG A 45 7.113 7.611 2.909 1.00 0.00 H new ATOM 0 HA ARG A 45 4.656 6.299 2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.013 8.145 0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.710 8.535 2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.088 9.615 2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.034 9.485 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.214 11.721 1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.045 10.894 0.336 1.00 0.00 H new ATOM 0 HE ARG A 45 3.615 10.128 3.133 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.837 11.317 0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.116 12.684 1.581 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.345 12.491 4.268 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.963 13.343 3.570 1.00 0.00 H new ATOM 762 N ARG A 46 7.237 7.545 0.455 1.00 0.00 N ATOM 763 CA ARG A 46 8.172 7.209 -0.652 1.00 0.00 C ATOM 764 C ARG A 46 9.600 7.540 -0.212 1.00 0.00 C ATOM 765 O ARG A 46 10.411 6.662 0.001 1.00 0.00 O ATOM 766 CB ARG A 46 7.808 8.047 -1.886 1.00 0.00 C ATOM 767 CG ARG A 46 6.316 7.888 -2.206 1.00 0.00 C ATOM 768 CD ARG A 46 6.124 7.842 -3.723 1.00 0.00 C ATOM 769 NE ARG A 46 4.807 8.483 -4.079 1.00 0.00 N ATOM 770 CZ ARG A 46 4.441 8.554 -5.330 1.00 0.00 C ATOM 771 NH1 ARG A 46 4.005 7.488 -5.945 1.00 0.00 N ATOM 772 NH2 ARG A 46 4.510 9.691 -5.967 1.00 0.00 N ATOM 0 H ARG A 46 7.429 8.426 0.931 1.00 0.00 H new ATOM 0 HA ARG A 46 8.100 6.149 -0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.040 9.097 -1.704 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.407 7.731 -2.740 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.931 6.975 -1.752 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.751 8.718 -1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.942 8.364 -4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.145 6.810 -4.073 1.00 0.00 H new ATOM 0 HE ARG A 46 4.205 8.859 -3.346 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.950 6.599 -5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.719 7.544 -6.923 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.850 10.524 -5.487 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.224 9.746 -6.945 1.00 0.00 H new ATOM 786 N LEU A 47 9.904 8.804 -0.073 1.00 0.00 N ATOM 787 CA LEU A 47 11.280 9.209 0.360 1.00 0.00 C ATOM 788 C LEU A 47 12.316 8.328 -0.341 1.00 0.00 C ATOM 789 O LEU A 47 13.291 7.906 0.249 1.00 0.00 O ATOM 790 CB LEU A 47 11.405 9.063 1.898 1.00 0.00 C ATOM 791 CG LEU A 47 11.501 7.583 2.299 1.00 0.00 C ATOM 792 CD1 LEU A 47 12.477 7.444 3.474 1.00 0.00 C ATOM 793 CD2 LEU A 47 10.125 7.077 2.736 1.00 0.00 C ATOM 0 H LEU A 47 9.259 9.577 -0.240 1.00 0.00 H new ATOM 0 HA LEU A 47 11.458 10.250 0.089 1.00 0.00 H new ATOM 0 HB2 LEU A 47 12.288 9.597 2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 47 10.543 9.521 2.383 1.00 0.00 H new ATOM 0 HG LEU A 47 11.852 7.000 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 47 12.550 6.396 3.764 1.00 0.00 H new ATOM 0 HD12 LEU A 47 13.460 7.807 3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 47 12.115 8.030 4.319 1.00 0.00 H new ATOM 0 HD21 LEU A 47 10.197 6.027 3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 47 9.777 7.660 3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 47 9.420 7.183 1.912 1.00 0.00 H new ATOM 805 N SER A 48 12.107 8.046 -1.597 1.00 0.00 N ATOM 806 CA SER A 48 13.073 7.191 -2.339 1.00 0.00 C ATOM 807 C SER A 48 14.504 7.623 -2.000 1.00 0.00 C ATOM 808 O SER A 48 14.712 8.677 -1.434 1.00 0.00 O ATOM 809 CB SER A 48 12.837 7.341 -3.843 1.00 0.00 C ATOM 810 OG SER A 48 12.046 8.494 -4.086 1.00 0.00 O ATOM 0 H SER A 48 11.308 8.371 -2.141 1.00 0.00 H new ATOM 0 HA SER A 48 12.931 6.149 -2.052 1.00 0.00 H new ATOM 0 HB2 SER A 48 13.790 7.425 -4.365 1.00 0.00 H new ATOM 0 HB3 SER A 48 12.337 6.455 -4.233 1.00 0.00 H new ATOM 0 HG SER A 48 11.896 8.591 -5.050 1.00 0.00 H new ATOM 816 N PRO A 49 15.447 6.788 -2.359 1.00 0.00 N ATOM 817 CA PRO A 49 16.879 7.041 -2.110 1.00 0.00 C ATOM 818 C PRO A 49 17.457 7.946 -3.209 1.00 0.00 C ATOM 819 O PRO A 49 17.611 7.517 -4.336 1.00 0.00 O ATOM 820 CB PRO A 49 17.508 5.643 -2.182 1.00 0.00 C ATOM 821 CG PRO A 49 16.529 4.762 -3.008 1.00 0.00 C ATOM 822 CD PRO A 49 15.170 5.509 -3.046 1.00 0.00 C ATOM 0 HA PRO A 49 17.067 7.544 -1.161 1.00 0.00 H new ATOM 0 HB2 PRO A 49 18.489 5.683 -2.656 1.00 0.00 H new ATOM 0 HB3 PRO A 49 17.653 5.231 -1.183 1.00 0.00 H new ATOM 0 HG2 PRO A 49 16.910 4.603 -4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 49 16.416 3.779 -2.551 1.00 0.00 H new ATOM 0 HD2 PRO A 49 14.832 5.671 -4.069 1.00 0.00 H new ATOM 0 HD3 PRO A 49 14.389 4.944 -2.538 1.00 0.00 H new ATOM 830 N PRO A 50 17.763 9.172 -2.855 1.00 0.00 N ATOM 831 CA PRO A 50 18.327 10.146 -3.806 1.00 0.00 C ATOM 832 C PRO A 50 19.815 9.863 -4.040 1.00 0.00 C ATOM 833 O PRO A 50 20.290 9.882 -5.158 1.00 0.00 O ATOM 834 CB PRO A 50 18.131 11.493 -3.106 1.00 0.00 C ATOM 835 CG PRO A 50 18.002 11.183 -1.596 1.00 0.00 C ATOM 836 CD PRO A 50 17.578 9.702 -1.486 1.00 0.00 C ATOM 0 HA PRO A 50 17.852 10.111 -4.787 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.975 12.156 -3.296 1.00 0.00 H new ATOM 0 HB3 PRO A 50 17.239 11.998 -3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.948 11.355 -1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 50 17.263 11.834 -1.128 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.192 9.164 -0.764 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.543 9.607 -1.158 1.00 0.00 H new ATOM 844 N SER A 51 20.555 9.598 -2.995 1.00 0.00 N ATOM 845 CA SER A 51 22.015 9.313 -3.171 1.00 0.00 C ATOM 846 C SER A 51 22.299 7.863 -2.776 1.00 0.00 C ATOM 847 O SER A 51 22.562 7.021 -3.613 1.00 0.00 O ATOM 848 CB SER A 51 22.827 10.251 -2.276 1.00 0.00 C ATOM 849 OG SER A 51 21.980 10.809 -1.282 1.00 0.00 O ATOM 0 H SER A 51 20.217 9.566 -2.033 1.00 0.00 H new ATOM 0 HA SER A 51 22.295 9.470 -4.213 1.00 0.00 H new ATOM 0 HB2 SER A 51 23.645 9.705 -1.807 1.00 0.00 H new ATOM 0 HB3 SER A 51 23.275 11.044 -2.874 1.00 0.00 H new ATOM 0 HG SER A 51 22.501 11.409 -0.708 1.00 0.00 H new ATOM 855 N SER A 52 22.248 7.563 -1.507 1.00 0.00 N ATOM 856 CA SER A 52 22.515 6.165 -1.062 1.00 0.00 C ATOM 857 C SER A 52 21.491 5.765 0.002 1.00 0.00 C ATOM 858 O SER A 52 20.528 5.078 -0.277 1.00 0.00 O ATOM 859 CB SER A 52 23.924 6.080 -0.469 1.00 0.00 C ATOM 860 OG SER A 52 24.690 5.137 -1.206 1.00 0.00 O ATOM 0 H SER A 52 22.033 8.224 -0.760 1.00 0.00 H new ATOM 0 HA SER A 52 22.437 5.490 -1.915 1.00 0.00 H new ATOM 0 HB2 SER A 52 24.403 7.058 -0.500 1.00 0.00 H new ATOM 0 HB3 SER A 52 23.872 5.784 0.579 1.00 0.00 H new ATOM 0 HG SER A 52 25.593 5.083 -0.829 1.00 0.00 H new ATOM 866 N SER A 53 21.689 6.189 1.220 1.00 0.00 N ATOM 867 CA SER A 53 20.726 5.833 2.300 1.00 0.00 C ATOM 868 C SER A 53 20.856 6.833 3.451 1.00 0.00 C ATOM 869 O SER A 53 19.832 7.291 3.930 1.00 0.00 O ATOM 870 CB SER A 53 21.032 4.424 2.811 1.00 0.00 C ATOM 871 OG SER A 53 21.943 3.786 1.928 1.00 0.00 O ATOM 872 OXT SER A 53 21.978 7.124 3.831 1.00 0.00 O ATOM 0 H SER A 53 22.476 6.767 1.514 1.00 0.00 H new ATOM 0 HA SER A 53 19.710 5.864 1.906 1.00 0.00 H new ATOM 0 HB2 SER A 53 21.456 4.474 3.814 1.00 0.00 H new ATOM 0 HB3 SER A 53 20.112 3.844 2.882 1.00 0.00 H new ATOM 0 HG SER A 53 22.140 2.884 2.257 1.00 0.00 H new TER 878 SER A 53