USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -144:sc= -0.116 (180deg=-1.58!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.298 USER MOD Single : A 16 GLN : amide:sc= -0.26 K(o=-0.26,f=-2.5!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -20:sc= 0.193 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.293 7.168 -28.119 1.00 0.00 N ATOM 2 CA ALA A 1 -4.063 8.271 -29.087 1.00 0.00 C ATOM 3 C ALA A 1 -2.784 9.053 -28.771 1.00 0.00 C ATOM 4 O ALA A 1 -1.914 9.058 -29.635 1.00 0.00 O ATOM 5 CB ALA A 1 -5.289 9.188 -29.254 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.709 6.353 -28.614 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.388 6.888 -27.691 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.943 7.490 -27.374 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.913 7.800 -30.058 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.060 9.974 -29.973 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.135 8.602 -29.614 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.541 9.637 -28.293 1.00 0.00 H new ATOM 13 N PRO A 2 -2.640 9.694 -27.590 1.00 0.00 N ATOM 14 CA PRO A 2 -1.410 10.395 -27.229 1.00 0.00 C ATOM 15 C PRO A 2 -0.268 9.390 -26.967 1.00 0.00 C ATOM 16 O PRO A 2 0.564 9.178 -27.846 1.00 0.00 O ATOM 17 CB PRO A 2 -1.770 11.297 -26.038 1.00 0.00 C ATOM 18 CG PRO A 2 -3.071 10.732 -25.466 1.00 0.00 C ATOM 19 CD PRO A 2 -3.616 9.763 -26.508 1.00 0.00 C ATOM 0 HA PRO A 2 -1.023 11.021 -28.033 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.978 11.290 -25.289 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.899 12.332 -26.356 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.890 10.223 -24.520 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.786 11.530 -25.267 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.774 8.777 -26.070 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.581 10.104 -26.882 1.00 0.00 H new ATOM 27 N LEU A 3 -0.239 8.756 -25.781 1.00 0.00 N ATOM 28 CA LEU A 3 0.793 7.791 -25.363 1.00 0.00 C ATOM 29 C LEU A 3 0.405 7.047 -24.074 1.00 0.00 C ATOM 30 O LEU A 3 1.256 6.810 -23.212 1.00 0.00 O ATOM 31 CB LEU A 3 2.169 8.494 -25.250 1.00 0.00 C ATOM 32 CG LEU A 3 2.175 9.732 -24.320 1.00 0.00 C ATOM 33 CD1 LEU A 3 3.128 9.571 -23.128 1.00 0.00 C ATOM 34 CD2 LEU A 3 2.535 11.007 -25.099 1.00 0.00 C ATOM 0 H LEU A 3 -0.953 8.905 -25.068 1.00 0.00 H new ATOM 0 HA LEU A 3 0.872 7.024 -26.133 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.903 7.775 -24.884 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.491 8.800 -26.245 1.00 0.00 H new ATOM 0 HG LEU A 3 1.162 9.821 -23.927 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.092 10.468 -22.510 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.825 8.709 -22.534 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.144 9.422 -23.492 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.532 11.861 -24.421 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.526 10.897 -25.539 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.803 11.169 -25.890 1.00 0.00 H new ATOM 46 N GLU A 4 -0.879 6.698 -23.919 1.00 0.00 N ATOM 47 CA GLU A 4 -1.488 6.186 -22.681 1.00 0.00 C ATOM 48 C GLU A 4 -1.019 6.974 -21.430 1.00 0.00 C ATOM 49 O GLU A 4 -0.308 6.435 -20.583 1.00 0.00 O ATOM 50 CB GLU A 4 -1.276 4.654 -22.589 1.00 0.00 C ATOM 51 CG GLU A 4 -2.461 3.894 -21.971 1.00 0.00 C ATOM 52 CD GLU A 4 -2.872 4.427 -20.595 1.00 0.00 C ATOM 53 OE1 GLU A 4 -3.546 5.485 -20.594 1.00 0.00 O ATOM 54 OE2 GLU A 4 -2.522 3.773 -19.584 1.00 0.00 O ATOM 0 H GLU A 4 -1.551 6.767 -24.683 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.565 6.354 -22.712 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.089 4.263 -23.589 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.382 4.456 -21.997 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.315 3.955 -22.646 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.200 2.839 -21.881 1.00 0.00 H new ATOM 61 N PRO A 5 -1.370 8.280 -21.315 1.00 0.00 N ATOM 62 CA PRO A 5 -0.946 9.151 -20.220 1.00 0.00 C ATOM 63 C PRO A 5 -1.728 8.857 -18.933 1.00 0.00 C ATOM 64 O PRO A 5 -2.295 9.760 -18.321 1.00 0.00 O ATOM 65 CB PRO A 5 -1.125 10.580 -20.736 1.00 0.00 C ATOM 66 CG PRO A 5 -2.248 10.472 -21.762 1.00 0.00 C ATOM 67 CD PRO A 5 -2.229 9.012 -22.221 1.00 0.00 C ATOM 0 HA PRO A 5 0.094 8.985 -19.939 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.388 11.264 -19.929 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.208 10.957 -21.188 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.210 10.735 -21.322 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.084 11.151 -22.599 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.236 8.595 -22.214 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.860 8.937 -23.244 1.00 0.00 H new ATOM 75 N VAL A 6 -1.706 7.585 -18.509 1.00 0.00 N ATOM 76 CA VAL A 6 -2.360 7.011 -17.331 1.00 0.00 C ATOM 77 C VAL A 6 -3.833 7.462 -17.239 1.00 0.00 C ATOM 78 O VAL A 6 -4.479 7.758 -18.244 1.00 0.00 O ATOM 79 CB VAL A 6 -1.491 7.243 -16.063 1.00 0.00 C ATOM 80 CG1 VAL A 6 -0.071 6.653 -16.201 1.00 0.00 C ATOM 81 CG2 VAL A 6 -1.374 8.717 -15.632 1.00 0.00 C ATOM 0 H VAL A 6 -1.187 6.875 -19.026 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.426 5.927 -17.423 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.036 6.712 -15.283 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.492 6.843 -15.288 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.138 5.578 -16.368 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.437 7.120 -17.045 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.751 8.787 -14.740 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.922 9.297 -16.437 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.366 9.112 -15.413 1.00 0.00 H new ATOM 91 N TYR A 7 -4.385 7.500 -16.023 1.00 0.00 N ATOM 92 CA TYR A 7 -5.709 8.047 -15.751 1.00 0.00 C ATOM 93 C TYR A 7 -5.585 9.314 -14.894 1.00 0.00 C ATOM 94 O TYR A 7 -5.639 9.211 -13.668 1.00 0.00 O ATOM 95 CB TYR A 7 -6.578 6.951 -15.121 1.00 0.00 C ATOM 96 CG TYR A 7 -6.810 5.764 -16.042 1.00 0.00 C ATOM 97 CD1 TYR A 7 -7.436 5.949 -17.290 1.00 0.00 C ATOM 98 CD2 TYR A 7 -6.374 4.473 -15.653 1.00 0.00 C ATOM 99 CE1 TYR A 7 -7.631 4.854 -18.150 1.00 0.00 C ATOM 100 CE2 TYR A 7 -6.570 3.382 -16.524 1.00 0.00 C ATOM 101 CZ TYR A 7 -7.198 3.567 -17.770 1.00 0.00 C ATOM 102 OH TYR A 7 -7.357 2.521 -18.627 1.00 0.00 O ATOM 0 H TYR A 7 -3.914 7.145 -15.190 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.205 8.357 -16.671 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.103 6.603 -14.204 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.541 7.377 -14.840 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.767 6.933 -17.587 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.895 4.326 -14.696 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.114 4.999 -19.105 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.236 2.397 -16.233 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.006 1.704 -18.215 1.00 0.00 H new ATOM 112 N PRO A 8 -5.382 10.503 -15.505 1.00 0.00 N ATOM 113 CA PRO A 8 -5.371 11.767 -14.780 1.00 0.00 C ATOM 114 C PRO A 8 -6.793 12.179 -14.361 1.00 0.00 C ATOM 115 O PRO A 8 -7.787 11.580 -14.772 1.00 0.00 O ATOM 116 CB PRO A 8 -4.732 12.781 -15.738 1.00 0.00 C ATOM 117 CG PRO A 8 -4.987 12.222 -17.138 1.00 0.00 C ATOM 118 CD PRO A 8 -5.290 10.735 -16.933 1.00 0.00 C ATOM 0 HA PRO A 8 -4.807 11.700 -13.850 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.177 13.769 -15.621 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.665 12.888 -15.545 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.823 12.731 -17.618 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.118 12.361 -17.781 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.223 10.462 -17.427 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.505 10.119 -17.372 1.00 0.00 H new ATOM 126 N GLY A 9 -6.872 13.240 -13.554 1.00 0.00 N ATOM 127 CA GLY A 9 -8.118 13.797 -13.025 1.00 0.00 C ATOM 128 C GLY A 9 -8.137 13.851 -11.498 1.00 0.00 C ATOM 129 O GLY A 9 -8.728 14.767 -10.931 1.00 0.00 O ATOM 0 H GLY A 9 -6.046 13.750 -13.242 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.259 14.802 -13.422 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.957 13.195 -13.374 1.00 0.00 H new ATOM 133 N ASP A 10 -7.462 12.904 -10.825 1.00 0.00 N ATOM 134 CA ASP A 10 -7.241 12.961 -9.380 1.00 0.00 C ATOM 135 C ASP A 10 -6.552 14.269 -8.963 1.00 0.00 C ATOM 136 O ASP A 10 -5.811 14.893 -9.730 1.00 0.00 O ATOM 137 CB ASP A 10 -6.431 11.749 -8.913 1.00 0.00 C ATOM 138 CG ASP A 10 -5.058 11.695 -9.582 1.00 0.00 C ATOM 139 OD1 ASP A 10 -5.003 11.144 -10.702 1.00 0.00 O ATOM 140 OD2 ASP A 10 -4.098 12.217 -8.974 1.00 0.00 O ATOM 0 H ASP A 10 -7.057 12.081 -11.271 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.217 12.936 -8.895 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.307 11.789 -7.831 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.981 10.835 -9.137 1.00 0.00 H new ATOM 145 N ASN A 11 -6.825 14.690 -7.727 1.00 0.00 N ATOM 146 CA ASN A 11 -6.279 15.909 -7.163 1.00 0.00 C ATOM 147 C ASN A 11 -6.351 15.854 -5.634 1.00 0.00 C ATOM 148 O ASN A 11 -7.423 16.026 -5.049 1.00 0.00 O ATOM 149 CB ASN A 11 -7.040 17.118 -7.732 1.00 0.00 C ATOM 150 CG ASN A 11 -6.249 18.407 -7.595 1.00 0.00 C ATOM 151 OD1 ASN A 11 -5.255 18.493 -6.889 1.00 0.00 O ATOM 152 ND2 ASN A 11 -6.678 19.458 -8.258 1.00 0.00 N ATOM 0 H ASN A 11 -7.439 14.183 -7.089 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.229 16.012 -7.436 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.265 16.942 -8.784 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -7.994 17.222 -7.215 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.181 20.346 -8.183 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.508 19.386 -8.847 1.00 0.00 H new ATOM 159 N ALA A 12 -5.210 15.592 -5.002 1.00 0.00 N ATOM 160 CA ALA A 12 -5.068 15.543 -3.555 1.00 0.00 C ATOM 161 C ALA A 12 -3.901 16.427 -3.091 1.00 0.00 C ATOM 162 O ALA A 12 -3.314 17.176 -3.870 1.00 0.00 O ATOM 163 CB ALA A 12 -4.971 14.077 -3.091 1.00 0.00 C ATOM 0 H ALA A 12 -4.338 15.404 -5.497 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.954 15.961 -3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.865 14.045 -2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.875 13.542 -3.383 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.105 13.605 -3.555 1.00 0.00 H new ATOM 169 N THR A 13 -3.606 16.389 -1.798 1.00 0.00 N ATOM 170 CA THR A 13 -2.551 17.207 -1.198 1.00 0.00 C ATOM 171 C THR A 13 -1.163 16.605 -1.499 1.00 0.00 C ATOM 172 O THR A 13 -1.065 15.402 -1.764 1.00 0.00 O ATOM 173 CB THR A 13 -2.776 17.392 0.319 1.00 0.00 C ATOM 174 OG1 THR A 13 -2.014 16.483 1.082 1.00 0.00 O ATOM 175 CG2 THR A 13 -4.239 17.267 0.763 1.00 0.00 C ATOM 0 H THR A 13 -4.091 15.789 -1.131 1.00 0.00 H new ATOM 0 HA THR A 13 -2.591 18.199 -1.649 1.00 0.00 H new ATOM 0 HB THR A 13 -2.452 18.416 0.503 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.183 16.634 2.035 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.305 17.410 1.841 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.838 18.025 0.258 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.614 16.277 0.505 1.00 0.00 H new ATOM 183 N PRO A 14 -0.073 17.393 -1.391 1.00 0.00 N ATOM 184 CA PRO A 14 1.282 16.906 -1.636 1.00 0.00 C ATOM 185 C PRO A 14 1.752 15.880 -0.585 1.00 0.00 C ATOM 186 O PRO A 14 2.754 15.202 -0.799 1.00 0.00 O ATOM 187 CB PRO A 14 2.171 18.153 -1.677 1.00 0.00 C ATOM 188 CG PRO A 14 1.394 19.240 -0.933 1.00 0.00 C ATOM 189 CD PRO A 14 -0.056 18.762 -0.895 1.00 0.00 C ATOM 0 HA PRO A 14 1.331 16.355 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.133 17.964 -1.201 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.378 18.453 -2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.786 19.381 0.074 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.476 20.199 -1.444 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.449 18.808 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.688 19.402 -1.511 1.00 0.00 H new ATOM 197 N GLU A 15 1.002 15.710 0.513 1.00 0.00 N ATOM 198 CA GLU A 15 1.295 14.764 1.583 1.00 0.00 C ATOM 199 C GLU A 15 0.232 13.660 1.713 1.00 0.00 C ATOM 200 O GLU A 15 0.461 12.655 2.382 1.00 0.00 O ATOM 201 CB GLU A 15 1.505 15.567 2.885 1.00 0.00 C ATOM 202 CG GLU A 15 2.687 15.047 3.723 1.00 0.00 C ATOM 203 CD GLU A 15 3.306 16.159 4.584 1.00 0.00 C ATOM 204 OE1 GLU A 15 3.947 17.052 3.983 1.00 0.00 O ATOM 205 OE2 GLU A 15 3.153 16.106 5.826 1.00 0.00 O ATOM 0 H GLU A 15 0.151 16.246 0.680 1.00 0.00 H new ATOM 0 HA GLU A 15 2.209 14.219 1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.675 16.615 2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.595 15.525 3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.348 14.235 4.366 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.448 14.633 3.061 1.00 0.00 H new ATOM 212 N GLN A 16 -0.901 13.806 1.008 1.00 0.00 N ATOM 213 CA GLN A 16 -1.976 12.818 0.938 1.00 0.00 C ATOM 214 C GLN A 16 -1.922 11.997 -0.356 1.00 0.00 C ATOM 215 O GLN A 16 -2.356 10.850 -0.376 1.00 0.00 O ATOM 216 CB GLN A 16 -3.317 13.537 1.128 1.00 0.00 C ATOM 217 CG GLN A 16 -4.506 12.619 1.457 1.00 0.00 C ATOM 218 CD GLN A 16 -4.472 12.094 2.885 1.00 0.00 C ATOM 219 OE1 GLN A 16 -3.534 11.435 3.324 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.494 12.355 3.678 1.00 0.00 N ATOM 0 H GLN A 16 -1.095 14.642 0.456 1.00 0.00 H new ATOM 0 HA GLN A 16 -1.852 12.091 1.740 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.210 14.268 1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.547 14.092 0.218 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.435 13.166 1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.510 11.776 0.766 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.282 12.901 3.331 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.495 12.011 4.638 1.00 0.00 H new ATOM 229 N MET A 17 -1.336 12.532 -1.438 1.00 0.00 N ATOM 230 CA MET A 17 -1.132 11.832 -2.704 1.00 0.00 C ATOM 231 C MET A 17 -0.153 10.676 -2.562 1.00 0.00 C ATOM 232 O MET A 17 -0.450 9.557 -2.990 1.00 0.00 O ATOM 233 CB MET A 17 -0.627 12.840 -3.747 1.00 0.00 C ATOM 234 CG MET A 17 -1.797 13.407 -4.559 1.00 0.00 C ATOM 235 SD MET A 17 -1.913 12.805 -6.259 1.00 0.00 S ATOM 236 CE MET A 17 -0.950 14.071 -7.127 1.00 0.00 C ATOM 0 H MET A 17 -0.984 13.489 -1.451 1.00 0.00 H new ATOM 0 HA MET A 17 -2.082 11.404 -3.024 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.096 13.651 -3.249 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.085 12.355 -4.415 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.727 13.170 -4.042 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.712 14.493 -4.580 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.926 13.843 -8.193 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.411 15.047 -6.975 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.067 14.086 -6.736 1.00 0.00 H new ATOM 245 N ALA A 18 0.979 10.915 -1.878 1.00 0.00 N ATOM 246 CA ALA A 18 1.927 9.860 -1.575 1.00 0.00 C ATOM 247 C ALA A 18 1.298 8.767 -0.701 1.00 0.00 C ATOM 248 O ALA A 18 1.710 7.610 -0.780 1.00 0.00 O ATOM 249 CB ALA A 18 3.173 10.481 -0.926 1.00 0.00 C ATOM 0 H ALA A 18 1.249 11.835 -1.530 1.00 0.00 H new ATOM 0 HA ALA A 18 2.225 9.365 -2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.892 9.696 -0.694 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.625 11.195 -1.615 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.888 10.994 -0.008 1.00 0.00 H new ATOM 255 N ARG A 19 0.261 9.120 0.071 1.00 0.00 N ATOM 256 CA ARG A 19 -0.470 8.190 0.935 1.00 0.00 C ATOM 257 C ARG A 19 -1.528 7.396 0.184 1.00 0.00 C ATOM 258 O ARG A 19 -1.597 6.189 0.344 1.00 0.00 O ATOM 259 CB ARG A 19 -1.081 8.951 2.118 1.00 0.00 C ATOM 260 CG ARG A 19 -0.771 8.243 3.448 1.00 0.00 C ATOM 261 CD ARG A 19 -0.656 9.300 4.542 1.00 0.00 C ATOM 262 NE ARG A 19 -0.669 8.687 5.878 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.481 9.334 7.018 1.00 0.00 C ATOM 264 NH1 ARG A 19 -0.259 10.626 7.042 1.00 0.00 N ATOM 265 NH2 ARG A 19 -0.512 8.686 8.157 1.00 0.00 N ATOM 0 H ARG A 19 -0.097 10.074 0.112 1.00 0.00 H new ATOM 0 HA ARG A 19 0.245 7.458 1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.688 9.968 2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.160 9.029 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.559 7.530 3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.157 7.677 3.369 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.265 9.867 4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.481 10.007 4.456 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.836 7.682 5.931 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.228 11.154 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.117 11.103 7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.681 7.680 8.167 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.367 9.188 9.033 1.00 0.00 H new ATOM 279 N TYR A 20 -2.320 8.051 -0.675 1.00 0.00 N ATOM 280 CA TYR A 20 -3.297 7.418 -1.547 1.00 0.00 C ATOM 281 C TYR A 20 -2.663 6.293 -2.368 1.00 0.00 C ATOM 282 O TYR A 20 -3.173 5.172 -2.401 1.00 0.00 O ATOM 283 CB TYR A 20 -3.897 8.501 -2.459 1.00 0.00 C ATOM 284 CG TYR A 20 -5.232 9.052 -1.998 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.317 8.169 -1.822 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.403 10.434 -1.783 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.578 8.668 -1.444 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.661 10.933 -1.393 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.751 10.049 -1.229 1.00 0.00 C ATOM 290 OH TYR A 20 -8.982 10.532 -0.902 1.00 0.00 O ATOM 0 H TYR A 20 -2.292 9.065 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.084 6.961 -0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.187 9.325 -2.537 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.017 8.087 -3.460 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.181 7.109 -1.977 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.571 11.109 -1.917 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.412 7.993 -1.319 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.792 11.991 -1.219 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.932 11.504 -0.787 1.00 0.00 H new ATOM 300 N TYR A 21 -1.517 6.587 -2.992 1.00 0.00 N ATOM 301 CA TYR A 21 -0.767 5.620 -3.782 1.00 0.00 C ATOM 302 C TYR A 21 -0.159 4.504 -2.923 1.00 0.00 C ATOM 303 O TYR A 21 -0.256 3.325 -3.277 1.00 0.00 O ATOM 304 CB TYR A 21 0.310 6.382 -4.558 1.00 0.00 C ATOM 305 CG TYR A 21 0.812 5.645 -5.778 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.746 4.610 -5.662 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.334 6.020 -7.053 1.00 0.00 C ATOM 308 CE1 TYR A 21 2.236 3.958 -6.805 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.827 5.378 -8.204 1.00 0.00 C ATOM 310 CZ TYR A 21 1.791 4.356 -8.080 1.00 0.00 C ATOM 311 OH TYR A 21 2.313 3.763 -9.184 1.00 0.00 O ATOM 0 H TYR A 21 -1.086 7.511 -2.959 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.445 5.117 -4.472 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.091 7.348 -4.866 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.151 6.583 -3.894 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.093 4.310 -4.684 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.409 6.799 -7.144 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.951 3.155 -6.706 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.468 5.667 -9.181 1.00 0.00 H new ATOM 0 HH TYR A 21 1.902 4.147 -9.987 1.00 0.00 H new ATOM 321 N SER A 22 0.458 4.844 -1.777 1.00 0.00 N ATOM 322 CA SER A 22 1.047 3.847 -0.878 1.00 0.00 C ATOM 323 C SER A 22 -0.016 2.916 -0.278 1.00 0.00 C ATOM 324 O SER A 22 0.211 1.704 -0.167 1.00 0.00 O ATOM 325 CB SER A 22 1.900 4.512 0.215 1.00 0.00 C ATOM 326 OG SER A 22 1.139 5.202 1.185 1.00 0.00 O ATOM 0 H SER A 22 0.559 5.806 -1.455 1.00 0.00 H new ATOM 0 HA SER A 22 1.710 3.225 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.499 3.749 0.711 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.595 5.209 -0.252 1.00 0.00 H new ATOM 0 HG SER A 22 0.250 5.400 0.823 1.00 0.00 H new ATOM 332 N ALA A 23 -1.197 3.463 0.045 1.00 0.00 N ATOM 333 CA ALA A 23 -2.374 2.691 0.417 1.00 0.00 C ATOM 334 C ALA A 23 -2.788 1.752 -0.704 1.00 0.00 C ATOM 335 O ALA A 23 -3.053 0.590 -0.410 1.00 0.00 O ATOM 336 CB ALA A 23 -3.537 3.611 0.820 1.00 0.00 C ATOM 0 H ALA A 23 -1.355 4.471 0.053 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.112 2.085 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.402 3.006 1.093 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.239 4.222 1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.796 4.258 -0.018 1.00 0.00 H new ATOM 342 N LEU A 24 -2.795 2.206 -1.972 1.00 0.00 N ATOM 343 CA LEU A 24 -3.083 1.316 -3.091 1.00 0.00 C ATOM 344 C LEU A 24 -2.136 0.123 -3.116 1.00 0.00 C ATOM 345 O LEU A 24 -2.608 -1.009 -3.187 1.00 0.00 O ATOM 346 CB LEU A 24 -3.069 2.072 -4.446 1.00 0.00 C ATOM 347 CG LEU A 24 -4.461 2.227 -5.089 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.330 3.027 -6.378 1.00 0.00 C ATOM 349 CD2 LEU A 24 -5.159 0.885 -5.384 1.00 0.00 C ATOM 0 H LEU A 24 -2.606 3.173 -2.236 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.092 0.933 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.637 3.061 -4.294 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.416 1.542 -5.140 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.087 2.748 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.312 3.140 -6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.918 4.011 -6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.666 2.503 -7.065 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.133 1.073 -5.835 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.547 0.300 -6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.291 0.331 -4.454 1.00 0.00 H new ATOM 361 N ARG A 25 -0.820 0.342 -2.985 1.00 0.00 N ATOM 362 CA ARG A 25 0.161 -0.754 -2.946 1.00 0.00 C ATOM 363 C ARG A 25 -0.159 -1.760 -1.844 1.00 0.00 C ATOM 364 O ARG A 25 -0.298 -2.953 -2.123 1.00 0.00 O ATOM 365 CB ARG A 25 1.596 -0.207 -2.799 1.00 0.00 C ATOM 366 CG ARG A 25 2.622 -1.060 -3.561 1.00 0.00 C ATOM 367 CD ARG A 25 2.343 -0.996 -5.078 1.00 0.00 C ATOM 368 NE ARG A 25 3.574 -1.120 -5.873 1.00 0.00 N ATOM 369 CZ ARG A 25 3.769 -0.643 -7.101 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.827 -0.033 -7.792 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.944 -0.774 -7.666 1.00 0.00 N ATOM 0 H ARG A 25 -0.408 1.272 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 25 0.096 -1.283 -3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.632 0.818 -3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.865 -0.175 -1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.630 -0.702 -3.353 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.574 -2.093 -3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.653 -1.793 -5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.852 -0.053 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 25 4.353 -1.619 -5.443 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.898 0.091 -7.389 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.027 0.315 -8.730 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.702 -1.239 -7.166 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.101 -0.411 -8.606 1.00 0.00 H new ATOM 385 N ARG A 26 -0.322 -1.277 -0.603 1.00 0.00 N ATOM 386 CA ARG A 26 -0.658 -2.116 0.557 1.00 0.00 C ATOM 387 C ARG A 26 -1.984 -2.859 0.355 1.00 0.00 C ATOM 388 O ARG A 26 -2.073 -4.049 0.627 1.00 0.00 O ATOM 389 CB ARG A 26 -0.698 -1.241 1.817 1.00 0.00 C ATOM 390 CG ARG A 26 -0.701 -2.117 3.084 1.00 0.00 C ATOM 391 CD ARG A 26 0.581 -1.961 3.928 1.00 0.00 C ATOM 392 NE ARG A 26 1.014 -3.236 4.511 1.00 0.00 N ATOM 393 CZ ARG A 26 0.366 -3.992 5.392 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.793 -3.637 5.897 1.00 0.00 N ATOM 395 NH2 ARG A 26 0.878 -5.140 5.767 1.00 0.00 N ATOM 0 H ARG A 26 -0.224 -0.288 -0.375 1.00 0.00 H new ATOM 0 HA ARG A 26 0.112 -2.879 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.164 -0.574 1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.588 -0.611 1.801 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.566 -1.859 3.695 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.815 -3.162 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.379 -1.558 3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.404 -1.239 4.725 1.00 0.00 H new ATOM 0 HE ARG A 26 1.922 -3.584 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.224 -2.756 5.615 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.262 -4.242 6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.771 -5.450 5.383 1.00 0.00 H new ATOM 0 HH22 ARG A 26 0.384 -5.723 6.443 1.00 0.00 H new ATOM 409 N TYR A 27 -3.004 -2.147 -0.127 1.00 0.00 N ATOM 410 CA TYR A 27 -4.349 -2.645 -0.385 1.00 0.00 C ATOM 411 C TYR A 27 -4.357 -3.732 -1.456 1.00 0.00 C ATOM 412 O TYR A 27 -4.828 -4.830 -1.192 1.00 0.00 O ATOM 413 CB TYR A 27 -5.251 -1.471 -0.783 1.00 0.00 C ATOM 414 CG TYR A 27 -6.703 -1.827 -1.011 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.414 -2.533 -0.016 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.348 -1.424 -2.191 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.779 -2.815 -0.193 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.720 -1.692 -2.368 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.440 -2.375 -1.365 1.00 0.00 C ATOM 420 OH TYR A 27 -10.769 -2.609 -1.514 1.00 0.00 O ATOM 0 H TYR A 27 -2.906 -1.158 -0.358 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.732 -3.104 0.526 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.197 -0.711 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.856 -1.022 -1.694 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.908 -2.856 0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.794 -0.909 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.322 -3.365 0.562 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.220 -1.375 -3.271 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.071 -2.243 -2.372 1.00 0.00 H new ATOM 430 N ILE A 28 -3.808 -3.454 -2.647 1.00 0.00 N ATOM 431 CA ILE A 28 -3.654 -4.417 -3.746 1.00 0.00 C ATOM 432 C ILE A 28 -2.919 -5.674 -3.277 1.00 0.00 C ATOM 433 O ILE A 28 -3.339 -6.786 -3.604 1.00 0.00 O ATOM 434 CB ILE A 28 -2.913 -3.758 -4.932 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.747 -2.633 -5.590 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.569 -4.806 -6.009 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.868 -1.662 -6.390 1.00 0.00 C ATOM 0 H ILE A 28 -3.449 -2.528 -2.878 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.647 -4.719 -4.080 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.001 -3.323 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.494 -3.074 -6.250 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.287 -2.083 -4.819 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.048 -4.322 -6.835 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.929 -5.575 -5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.487 -5.264 -6.378 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.493 -0.888 -6.835 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.137 -1.201 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.348 -2.207 -7.178 1.00 0.00 H new ATOM 448 N ASN A 29 -1.858 -5.502 -2.476 1.00 0.00 N ATOM 449 CA ASN A 29 -1.219 -6.610 -1.781 1.00 0.00 C ATOM 450 C ASN A 29 -2.231 -7.363 -0.913 1.00 0.00 C ATOM 451 O ASN A 29 -2.461 -8.539 -1.152 1.00 0.00 O ATOM 452 CB ASN A 29 -0.020 -6.124 -0.945 1.00 0.00 C ATOM 453 CG ASN A 29 1.297 -6.474 -1.610 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.833 -5.747 -2.433 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.848 -7.618 -1.276 1.00 0.00 N ATOM 0 H ASN A 29 -1.427 -4.595 -2.298 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.838 -7.304 -2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.084 -5.045 -0.807 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.060 -6.575 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.728 -7.904 -1.704 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.396 -8.220 -0.588 1.00 0.00 H new ATOM 462 N MET A 30 -2.860 -6.716 0.070 1.00 0.00 N ATOM 463 CA MET A 30 -3.856 -7.345 0.938 1.00 0.00 C ATOM 464 C MET A 30 -5.040 -7.984 0.184 1.00 0.00 C ATOM 465 O MET A 30 -5.632 -8.952 0.645 1.00 0.00 O ATOM 466 CB MET A 30 -4.329 -6.318 1.969 1.00 0.00 C ATOM 467 CG MET A 30 -5.215 -6.922 3.063 1.00 0.00 C ATOM 468 SD MET A 30 -6.831 -6.129 3.211 1.00 0.00 S ATOM 469 CE MET A 30 -7.185 -6.525 4.932 1.00 0.00 C ATOM 0 H MET A 30 -2.691 -5.734 0.287 1.00 0.00 H new ATOM 0 HA MET A 30 -3.372 -8.184 1.437 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.460 -5.851 2.432 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.881 -5.529 1.459 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.358 -7.983 2.857 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.696 -6.850 4.019 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.155 -6.112 5.208 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.201 -7.607 5.060 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.413 -6.096 5.570 1.00 0.00 H new ATOM 478 N LEU A 31 -5.362 -7.505 -1.014 1.00 0.00 N ATOM 479 CA LEU A 31 -6.338 -8.108 -1.904 1.00 0.00 C ATOM 480 C LEU A 31 -5.834 -9.406 -2.551 1.00 0.00 C ATOM 481 O LEU A 31 -6.642 -10.274 -2.883 1.00 0.00 O ATOM 482 CB LEU A 31 -6.688 -7.043 -2.956 1.00 0.00 C ATOM 483 CG LEU A 31 -7.735 -6.040 -2.445 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.665 -4.777 -3.308 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.141 -6.658 -2.485 1.00 0.00 C ATOM 0 H LEU A 31 -4.936 -6.662 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.221 -8.408 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.783 -6.506 -3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.065 -7.533 -3.854 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.523 -5.781 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.403 -4.055 -2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.668 -4.342 -3.235 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.874 -5.034 -4.346 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.868 -5.933 -2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.388 -6.934 -3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.166 -7.546 -1.854 1.00 0.00 H new ATOM 497 N THR A 32 -4.510 -9.571 -2.690 1.00 0.00 N ATOM 498 CA THR A 32 -3.884 -10.704 -3.382 1.00 0.00 C ATOM 499 C THR A 32 -2.563 -11.142 -2.720 1.00 0.00 C ATOM 500 O THR A 32 -1.499 -11.132 -3.333 1.00 0.00 O ATOM 501 CB THR A 32 -3.706 -10.424 -4.896 1.00 0.00 C ATOM 502 OG1 THR A 32 -4.649 -9.513 -5.405 1.00 0.00 O ATOM 503 CG2 THR A 32 -3.832 -11.717 -5.717 1.00 0.00 C ATOM 0 H THR A 32 -3.832 -8.906 -2.316 1.00 0.00 H new ATOM 0 HA THR A 32 -4.571 -11.545 -3.287 1.00 0.00 H new ATOM 0 HB THR A 32 -2.709 -9.994 -4.989 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.487 -9.375 -6.362 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.703 -11.490 -6.775 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.065 -12.425 -5.401 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.817 -12.155 -5.557 1.00 0.00 H new ATOM 511 N ARG A 33 -2.652 -11.605 -1.466 1.00 0.00 N ATOM 512 CA ARG A 33 -1.550 -12.174 -0.664 1.00 0.00 C ATOM 513 C ARG A 33 -2.041 -12.882 0.606 1.00 0.00 C ATOM 514 O ARG A 33 -1.664 -14.039 0.804 1.00 0.00 O ATOM 515 CB ARG A 33 -0.523 -11.082 -0.278 1.00 0.00 C ATOM 516 CG ARG A 33 0.894 -11.283 -0.834 1.00 0.00 C ATOM 517 CD ARG A 33 1.938 -10.979 0.247 1.00 0.00 C ATOM 518 NE ARG A 33 1.874 -11.973 1.331 1.00 0.00 N ATOM 519 CZ ARG A 33 2.502 -11.930 2.501 1.00 0.00 C ATOM 520 NH1 ARG A 33 3.319 -10.952 2.814 1.00 0.00 N ATOM 521 NH2 ARG A 33 2.318 -12.880 3.385 1.00 0.00 N ATOM 0 H ARG A 33 -3.535 -11.594 -0.955 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.072 -12.921 -1.298 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.897 -10.118 -0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.464 -11.031 0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.012 -12.308 -1.185 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.050 -10.631 -1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.935 -10.979 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.769 -9.981 0.652 1.00 0.00 H new ATOM 0 HE ARG A 33 1.281 -12.786 1.165 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.487 -10.196 2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.786 -10.948 3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.691 -13.657 3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.802 -12.843 4.282 1.00 0.00 H new ATOM 535 N PRO A 34 -2.815 -12.223 1.496 1.00 0.00 N ATOM 536 CA PRO A 34 -3.309 -12.831 2.732 1.00 0.00 C ATOM 537 C PRO A 34 -4.451 -13.795 2.410 1.00 0.00 C ATOM 538 O PRO A 34 -5.447 -13.421 1.788 1.00 0.00 O ATOM 539 CB PRO A 34 -3.765 -11.682 3.631 1.00 0.00 C ATOM 540 CG PRO A 34 -4.067 -10.542 2.673 1.00 0.00 C ATOM 541 CD PRO A 34 -3.340 -10.876 1.368 1.00 0.00 C ATOM 0 HA PRO A 34 -2.540 -13.414 3.239 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.647 -11.957 4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.989 -11.405 4.345 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -5.140 -10.447 2.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.722 -9.591 3.079 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.022 -10.809 0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.534 -10.166 1.185 1.00 0.00 H new ATOM 549 N ARG A 35 -4.263 -15.051 2.807 1.00 0.00 N ATOM 550 CA ARG A 35 -5.202 -16.177 2.657 1.00 0.00 C ATOM 551 C ARG A 35 -4.695 -17.436 3.360 1.00 0.00 C ATOM 552 O ARG A 35 -5.486 -18.184 3.934 1.00 0.00 O ATOM 553 CB ARG A 35 -5.476 -16.469 1.165 1.00 0.00 C ATOM 554 CG ARG A 35 -4.222 -16.812 0.338 1.00 0.00 C ATOM 555 CD ARG A 35 -4.546 -17.017 -1.149 1.00 0.00 C ATOM 556 NE ARG A 35 -3.758 -16.118 -2.008 1.00 0.00 N ATOM 557 CZ ARG A 35 -4.062 -14.877 -2.363 1.00 0.00 C ATOM 558 NH1 ARG A 35 -5.135 -14.264 -1.913 1.00 0.00 N ATOM 559 NH2 ARG A 35 -3.272 -14.237 -3.193 1.00 0.00 N ATOM 0 H ARG A 35 -3.400 -15.335 3.271 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.137 -15.883 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.180 -17.298 1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.961 -15.600 0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.490 -16.011 0.442 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.763 -17.717 0.736 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.346 -18.052 -1.425 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.609 -16.842 -1.317 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.881 -16.491 -2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.764 -14.744 -1.270 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.338 -13.309 -2.207 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.436 -14.695 -3.557 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.494 -13.282 -3.474 1.00 0.00 H new ATOM 573 N TYR A 36 -3.377 -17.646 3.285 1.00 0.00 N ATOM 574 CA TYR A 36 -2.670 -18.855 3.697 1.00 0.00 C ATOM 575 C TYR A 36 -1.248 -18.489 4.140 1.00 0.00 C ATOM 576 O TYR A 36 -0.357 -18.275 3.333 1.00 0.00 O ATOM 577 CB TYR A 36 -2.667 -19.836 2.511 1.00 0.00 C ATOM 578 CG TYR A 36 -2.117 -21.199 2.851 1.00 0.00 C ATOM 579 CD1 TYR A 36 -2.912 -22.119 3.568 1.00 0.00 C ATOM 580 CD2 TYR A 36 -0.805 -21.546 2.475 1.00 0.00 C ATOM 581 CE1 TYR A 36 -2.391 -23.382 3.925 1.00 0.00 C ATOM 582 CE2 TYR A 36 -0.289 -22.809 2.808 1.00 0.00 C ATOM 583 CZ TYR A 36 -1.074 -23.719 3.541 1.00 0.00 C ATOM 584 OH TYR A 36 -0.515 -24.908 3.906 1.00 0.00 O ATOM 0 H TYR A 36 -2.744 -16.937 2.915 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.163 -19.331 4.544 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.686 -19.948 2.141 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.078 -19.409 1.699 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.922 -21.856 3.845 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.195 -20.840 1.930 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.993 -24.082 4.485 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.710 -23.082 2.502 1.00 0.00 H new ATOM 0 HH TYR A 36 0.396 -24.964 3.550 1.00 0.00 H new HETATM 594 N NH2 A 37 -1.004 -18.351 5.436 1.00 0.00 N TER 597 NH2 A 37