USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 244 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 151:sc= -0.0129 (180deg=-0.505) USER MOD Single : A 7 TYR OH : rot -31:sc= 0.515 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.075) USER MOD Single : A 13 THR OG1 : rot 133:sc= 1.07 USER MOD Single : A 16 GLN : amide:sc= -0.594 K(o=-0.59,f=-3.4!) USER MOD Single : A 17 MET CE :methyl 162:sc= -0.0102 (180deg=-0.256) USER MOD Single : A 18 HIS : no HD1:sc= -0.194 X(o=-0.19,f=0.042) USER MOD Single : A 19 GLN : amide:sc= -0.937 K(o=-0.94,f=-5!) USER MOD Single : A 20 TYR OH : rot -15:sc= -1.62! USER MOD Single : A 22 HIS : no HD1:sc= -0.595 X(o=-0.6,f=-0.1) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -1.48 USER MOD Single : A 29 ASN : amide:sc= -0.338 K(o=-0.34,f=-1.3) USER MOD Single : A 30 MET CE :methyl 145:sc= -1.57 (180deg=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.456 -0.005 13.450 1.00 0.00 N ATOM 2 CA ALA A 1 4.936 0.708 12.254 1.00 0.00 C ATOM 3 C ALA A 1 5.907 1.795 11.800 1.00 0.00 C ATOM 4 O ALA A 1 5.652 2.984 11.985 1.00 0.00 O ATOM 5 CB ALA A 1 3.571 1.310 12.552 1.00 0.00 C ATOM 0 H1 ALA A 1 4.659 -0.354 14.020 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.043 -0.808 13.147 1.00 0.00 H new ATOM 0 H3 ALA A 1 6.030 0.648 14.021 1.00 0.00 H new ATOM 0 HA ALA A 1 4.834 -0.015 11.445 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.202 1.829 11.668 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.875 0.517 12.824 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.657 2.016 13.378 1.00 0.00 H new ATOM 13 N PRO A 2 7.041 1.398 11.195 1.00 0.00 N ATOM 14 CA PRO A 2 8.052 2.345 10.713 1.00 0.00 C ATOM 15 C PRO A 2 7.541 3.201 9.560 1.00 0.00 C ATOM 16 O PRO A 2 8.001 4.326 9.358 1.00 0.00 O ATOM 17 CB PRO A 2 9.198 1.443 10.244 1.00 0.00 C ATOM 18 CG PRO A 2 8.557 0.130 9.954 1.00 0.00 C ATOM 19 CD PRO A 2 7.424 -0.001 10.933 1.00 0.00 C ATOM 0 HA PRO A 2 8.344 3.055 11.487 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.684 1.850 9.357 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.965 1.347 11.012 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.192 0.092 8.927 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.270 -0.687 10.070 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.596 -0.574 10.516 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.737 -0.510 11.845 1.00 0.00 H new ATOM 27 N LEU A 3 6.588 2.664 8.806 1.00 0.00 N ATOM 28 CA LEU A 3 6.015 3.382 7.673 1.00 0.00 C ATOM 29 C LEU A 3 4.504 3.185 7.610 1.00 0.00 C ATOM 30 O LEU A 3 3.736 4.069 7.987 1.00 0.00 O ATOM 31 CB LEU A 3 6.667 2.920 6.365 1.00 0.00 C ATOM 32 CG LEU A 3 7.355 4.025 5.562 1.00 0.00 C ATOM 33 CD1 LEU A 3 8.129 3.434 4.395 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.333 5.038 5.067 1.00 0.00 C ATOM 0 H LEU A 3 6.196 1.735 8.959 1.00 0.00 H new ATOM 0 HA LEU A 3 6.214 4.445 7.809 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.401 2.148 6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.904 2.458 5.739 1.00 0.00 H new ATOM 0 HG LEU A 3 8.060 4.538 6.216 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.612 4.235 3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.887 2.747 4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.444 2.895 3.740 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.839 5.817 4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.604 4.538 4.429 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.822 5.486 5.919 1.00 0.00 H new ATOM 46 N GLU A 4 4.085 2.019 7.130 1.00 0.00 N ATOM 47 CA GLU A 4 2.665 1.702 7.015 1.00 0.00 C ATOM 48 C GLU A 4 1.921 2.790 6.240 1.00 0.00 C ATOM 49 O GLU A 4 1.515 3.801 6.813 1.00 0.00 O ATOM 50 CB GLU A 4 2.045 1.537 8.404 1.00 0.00 C ATOM 51 CG GLU A 4 0.695 0.839 8.389 1.00 0.00 C ATOM 52 CD GLU A 4 -0.032 0.946 9.715 1.00 0.00 C ATOM 53 OE1 GLU A 4 0.602 0.693 10.762 1.00 0.00 O ATOM 54 OE2 GLU A 4 -1.234 1.283 9.708 1.00 0.00 O ATOM 0 H GLU A 4 4.709 1.277 6.814 1.00 0.00 H new ATOM 0 HA GLU A 4 2.572 0.764 6.467 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.731 0.970 9.034 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.931 2.520 8.861 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.075 1.271 7.603 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.837 -0.213 8.141 1.00 0.00 H new ATOM 61 N PRO A 5 1.734 2.599 4.922 1.00 0.00 N ATOM 62 CA PRO A 5 1.037 3.572 4.075 1.00 0.00 C ATOM 63 C PRO A 5 -0.436 3.706 4.446 1.00 0.00 C ATOM 64 O PRO A 5 -0.865 3.241 5.502 1.00 0.00 O ATOM 65 CB PRO A 5 1.184 3.005 2.655 1.00 0.00 C ATOM 66 CG PRO A 5 2.231 1.947 2.748 1.00 0.00 C ATOM 67 CD PRO A 5 2.182 1.428 4.155 1.00 0.00 C ATOM 0 HA PRO A 5 1.455 4.573 4.185 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.240 2.591 2.299 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.476 3.784 1.951 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.041 1.148 2.032 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.216 2.353 2.518 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.490 0.592 4.253 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.158 1.075 4.490 1.00 0.00 H new ATOM 75 N GLU A 6 -1.208 4.344 3.571 1.00 0.00 N ATOM 76 CA GLU A 6 -2.634 4.539 3.810 1.00 0.00 C ATOM 77 C GLU A 6 -3.439 4.303 2.536 1.00 0.00 C ATOM 78 O GLU A 6 -2.949 4.531 1.430 1.00 0.00 O ATOM 79 CB GLU A 6 -2.895 5.951 4.339 1.00 0.00 C ATOM 80 CG GLU A 6 -3.936 6.004 5.445 1.00 0.00 C ATOM 81 CD GLU A 6 -3.398 5.518 6.776 1.00 0.00 C ATOM 82 OE1 GLU A 6 -2.213 5.783 7.070 1.00 0.00 O ATOM 83 OE2 GLU A 6 -4.160 4.872 7.525 1.00 0.00 O ATOM 0 H GLU A 6 -0.870 4.734 2.691 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.953 3.813 4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.960 6.369 4.712 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.221 6.584 3.514 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.293 7.028 5.554 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.794 5.396 5.160 1.00 0.00 H new ATOM 90 N TYR A 7 -4.678 3.849 2.699 1.00 0.00 N ATOM 91 CA TYR A 7 -5.554 3.584 1.562 1.00 0.00 C ATOM 92 C TYR A 7 -5.776 4.854 0.742 1.00 0.00 C ATOM 93 O TYR A 7 -5.908 5.945 1.297 1.00 0.00 O ATOM 94 CB TYR A 7 -6.896 3.032 2.046 1.00 0.00 C ATOM 95 CG TYR A 7 -7.747 2.449 0.940 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.435 1.222 0.370 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.862 3.127 0.467 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.209 0.687 -0.642 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.643 2.600 -0.543 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.313 1.380 -1.095 1.00 0.00 C ATOM 101 OH TYR A 7 -10.087 0.851 -2.102 1.00 0.00 O ATOM 0 H TYR A 7 -5.099 3.657 3.608 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.073 2.841 0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.713 2.262 2.796 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.452 3.831 2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.573 0.676 0.724 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.123 4.083 0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.951 -0.268 -1.076 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.508 3.141 -0.899 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.525 0.313 -2.698 1.00 0.00 H new ATOM 111 N PRO A 8 -5.815 4.730 -0.597 1.00 0.00 N ATOM 112 CA PRO A 8 -6.014 5.865 -1.490 1.00 0.00 C ATOM 113 C PRO A 8 -7.489 6.140 -1.765 1.00 0.00 C ATOM 114 O PRO A 8 -8.136 5.412 -2.517 1.00 0.00 O ATOM 115 CB PRO A 8 -5.307 5.406 -2.761 1.00 0.00 C ATOM 116 CG PRO A 8 -5.493 3.923 -2.785 1.00 0.00 C ATOM 117 CD PRO A 8 -5.661 3.472 -1.351 1.00 0.00 C ATOM 0 HA PRO A 8 -5.633 6.798 -1.074 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.740 5.874 -3.645 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.250 5.672 -2.744 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.367 3.654 -3.378 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.634 3.434 -3.244 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.532 2.828 -1.235 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.797 2.904 -1.007 1.00 0.00 H new ATOM 125 N GLY A 9 -8.014 7.196 -1.152 1.00 0.00 N ATOM 126 CA GLY A 9 -9.409 7.545 -1.348 1.00 0.00 C ATOM 127 C GLY A 9 -10.346 6.449 -0.898 1.00 0.00 C ATOM 128 O GLY A 9 -9.944 5.294 -0.779 1.00 0.00 O ATOM 0 H GLY A 9 -7.500 7.815 -0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.633 8.459 -0.798 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.583 7.757 -2.403 1.00 0.00 H new ATOM 132 N ASP A 10 -11.607 6.804 -0.664 1.00 0.00 N ATOM 133 CA ASP A 10 -12.604 5.827 -0.244 1.00 0.00 C ATOM 134 C ASP A 10 -12.570 4.617 -1.171 1.00 0.00 C ATOM 135 O ASP A 10 -12.890 3.499 -0.769 1.00 0.00 O ATOM 136 CB ASP A 10 -14.000 6.453 -0.246 1.00 0.00 C ATOM 137 CG ASP A 10 -14.314 7.164 -1.548 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.438 6.477 -2.584 1.00 0.00 O ATOM 139 OD2 ASP A 10 -14.436 8.406 -1.532 1.00 0.00 O ATOM 0 H ASP A 10 -11.960 7.756 -0.758 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.371 5.504 0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.744 5.676 -0.071 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.079 7.161 0.579 1.00 0.00 H new ATOM 144 N ASN A 11 -12.159 4.855 -2.414 1.00 0.00 N ATOM 145 CA ASN A 11 -12.059 3.796 -3.405 1.00 0.00 C ATOM 146 C ASN A 11 -11.456 4.324 -4.703 1.00 0.00 C ATOM 147 O ASN A 11 -12.171 4.603 -5.666 1.00 0.00 O ATOM 148 CB ASN A 11 -13.433 3.173 -3.668 1.00 0.00 C ATOM 149 CG ASN A 11 -13.408 1.661 -3.574 1.00 0.00 C ATOM 150 OD1 ASN A 11 -13.603 1.090 -2.501 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.168 1.002 -4.702 1.00 0.00 N ATOM 0 H ASN A 11 -11.890 5.777 -2.756 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.399 3.024 -3.011 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.151 3.567 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.779 3.467 -4.659 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.140 -0.018 -4.701 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.012 1.516 -5.569 1.00 0.00 H new ATOM 158 N ALA A 12 -10.134 4.460 -4.717 1.00 0.00 N ATOM 159 CA ALA A 12 -9.427 4.955 -5.892 1.00 0.00 C ATOM 160 C ALA A 12 -9.439 3.924 -7.015 1.00 0.00 C ATOM 161 O ALA A 12 -9.744 2.753 -6.793 1.00 0.00 O ATOM 162 CB ALA A 12 -7.997 5.325 -5.526 1.00 0.00 C ATOM 0 H ALA A 12 -9.530 4.234 -3.927 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.943 5.846 -6.249 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.479 5.693 -6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.006 6.102 -4.761 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.480 4.445 -5.143 1.00 0.00 H new ATOM 168 N THR A 13 -9.104 4.368 -8.222 1.00 0.00 N ATOM 169 CA THR A 13 -9.074 3.485 -9.383 1.00 0.00 C ATOM 170 C THR A 13 -7.990 2.420 -9.224 1.00 0.00 C ATOM 171 O THR A 13 -7.129 2.528 -8.351 1.00 0.00 O ATOM 172 CB THR A 13 -8.832 4.293 -10.660 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.458 4.610 -10.800 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.609 5.591 -10.706 1.00 0.00 C ATOM 0 H THR A 13 -8.849 5.335 -8.422 1.00 0.00 H new ATOM 0 HA THR A 13 -10.041 2.987 -9.458 1.00 0.00 H new ATOM 0 HB THR A 13 -9.176 3.655 -11.474 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.167 4.406 -11.713 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.391 6.113 -11.638 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.677 5.378 -10.651 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.320 6.218 -9.863 1.00 0.00 H new ATOM 182 N PRO A 14 -8.015 1.372 -10.068 1.00 0.00 N ATOM 183 CA PRO A 14 -7.027 0.289 -10.011 1.00 0.00 C ATOM 184 C PRO A 14 -5.594 0.810 -9.983 1.00 0.00 C ATOM 185 O PRO A 14 -4.691 0.144 -9.476 1.00 0.00 O ATOM 186 CB PRO A 14 -7.289 -0.496 -11.296 1.00 0.00 C ATOM 187 CG PRO A 14 -8.725 -0.246 -11.602 1.00 0.00 C ATOM 188 CD PRO A 14 -9.006 1.159 -11.142 1.00 0.00 C ATOM 0 HA PRO A 14 -7.127 -0.307 -9.104 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.646 -0.155 -12.107 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.092 -1.559 -11.158 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.922 -0.355 -12.669 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.365 -0.961 -11.085 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -8.883 1.879 -11.951 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.027 1.265 -10.774 1.00 0.00 H new ATOM 196 N GLU A 15 -5.392 2.005 -10.529 1.00 0.00 N ATOM 197 CA GLU A 15 -4.068 2.615 -10.562 1.00 0.00 C ATOM 198 C GLU A 15 -3.548 2.855 -9.148 1.00 0.00 C ATOM 199 O GLU A 15 -2.552 2.263 -8.733 1.00 0.00 O ATOM 200 CB GLU A 15 -4.110 3.936 -11.334 1.00 0.00 C ATOM 201 CG GLU A 15 -3.971 3.766 -12.838 1.00 0.00 C ATOM 202 CD GLU A 15 -5.312 3.697 -13.543 1.00 0.00 C ATOM 203 OE1 GLU A 15 -6.316 3.366 -12.878 1.00 0.00 O ATOM 204 OE2 GLU A 15 -5.357 3.975 -14.759 1.00 0.00 O ATOM 0 H GLU A 15 -6.128 2.569 -10.954 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.390 1.929 -11.069 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.051 4.443 -11.119 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.310 4.583 -10.974 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.394 4.598 -13.242 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.408 2.857 -13.047 1.00 0.00 H new ATOM 211 N GLN A 16 -4.232 3.725 -8.413 1.00 0.00 N ATOM 212 CA GLN A 16 -3.842 4.042 -7.044 1.00 0.00 C ATOM 213 C GLN A 16 -3.979 2.817 -6.146 1.00 0.00 C ATOM 214 O GLN A 16 -3.177 2.610 -5.235 1.00 0.00 O ATOM 215 CB GLN A 16 -4.698 5.188 -6.500 1.00 0.00 C ATOM 216 CG GLN A 16 -4.077 6.560 -6.706 1.00 0.00 C ATOM 217 CD GLN A 16 -5.116 7.642 -6.927 1.00 0.00 C ATOM 218 OE1 GLN A 16 -6.191 7.618 -6.327 1.00 0.00 O ATOM 219 NE2 GLN A 16 -4.800 8.599 -7.792 1.00 0.00 N ATOM 0 H GLN A 16 -5.059 4.223 -8.742 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.797 4.352 -7.050 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.674 5.163 -6.985 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.867 5.031 -5.435 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.471 6.815 -5.836 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.405 6.526 -7.564 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.898 8.579 -8.267 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.460 9.353 -7.981 1.00 0.00 H new ATOM 228 N MET A 17 -4.999 2.006 -6.411 1.00 0.00 N ATOM 229 CA MET A 17 -5.238 0.800 -5.628 1.00 0.00 C ATOM 230 C MET A 17 -4.040 -0.141 -5.705 1.00 0.00 C ATOM 231 O MET A 17 -3.619 -0.711 -4.698 1.00 0.00 O ATOM 232 CB MET A 17 -6.498 0.085 -6.125 1.00 0.00 C ATOM 233 CG MET A 17 -7.735 0.384 -5.293 1.00 0.00 C ATOM 234 SD MET A 17 -8.246 -1.015 -4.276 1.00 0.00 S ATOM 235 CE MET A 17 -6.746 -1.326 -3.349 1.00 0.00 C ATOM 0 H MET A 17 -5.672 2.163 -7.161 1.00 0.00 H new ATOM 0 HA MET A 17 -5.382 1.092 -4.588 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.687 0.375 -7.159 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.320 -0.990 -6.123 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.537 1.242 -4.650 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.554 0.665 -5.955 1.00 0.00 H new ATOM 0 HE1 MET A 17 -6.979 -1.928 -2.471 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.034 -1.861 -3.978 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.310 -0.378 -3.033 1.00 0.00 H new ATOM 245 N HIS A 18 -3.493 -0.295 -6.907 1.00 0.00 N ATOM 246 CA HIS A 18 -2.341 -1.163 -7.117 1.00 0.00 C ATOM 247 C HIS A 18 -1.083 -0.550 -6.511 1.00 0.00 C ATOM 248 O HIS A 18 -0.252 -1.254 -5.937 1.00 0.00 O ATOM 249 CB HIS A 18 -2.133 -1.417 -8.611 1.00 0.00 C ATOM 250 CG HIS A 18 -2.809 -2.658 -9.108 1.00 0.00 C ATOM 251 ND1 HIS A 18 -2.233 -3.909 -9.037 1.00 0.00 N ATOM 252 CD2 HIS A 18 -4.020 -2.836 -9.687 1.00 0.00 C ATOM 253 CE1 HIS A 18 -3.060 -4.802 -9.551 1.00 0.00 C ATOM 254 NE2 HIS A 18 -4.151 -4.177 -9.952 1.00 0.00 N ATOM 0 H HIS A 18 -3.830 0.170 -7.750 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.536 -2.113 -6.620 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.506 -0.560 -9.172 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.064 -1.489 -8.813 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.747 -2.067 -9.901 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.875 -5.863 -9.630 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.960 -4.619 -10.388 1.00 0.00 H new ATOM 263 N GLN A 19 -0.949 0.766 -6.642 1.00 0.00 N ATOM 264 CA GLN A 19 0.208 1.474 -6.105 1.00 0.00 C ATOM 265 C GLN A 19 0.304 1.288 -4.594 1.00 0.00 C ATOM 266 O GLN A 19 1.277 0.728 -4.088 1.00 0.00 O ATOM 267 CB GLN A 19 0.126 2.963 -6.447 1.00 0.00 C ATOM 268 CG GLN A 19 0.951 3.354 -7.663 1.00 0.00 C ATOM 269 CD GLN A 19 0.093 3.755 -8.847 1.00 0.00 C ATOM 270 OE1 GLN A 19 -0.988 4.319 -8.681 1.00 0.00 O ATOM 271 NE2 GLN A 19 0.573 3.465 -10.051 1.00 0.00 N ATOM 0 H GLN A 19 -1.627 1.364 -7.115 1.00 0.00 H new ATOM 0 HA GLN A 19 1.105 1.055 -6.561 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.916 3.230 -6.624 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.462 3.544 -5.588 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.609 4.182 -7.400 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.589 2.518 -7.948 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.474 2.996 -10.141 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.040 3.711 -10.885 1.00 0.00 H new ATOM 280 N TYR A 20 -0.712 1.760 -3.878 1.00 0.00 N ATOM 281 CA TYR A 20 -0.744 1.643 -2.425 1.00 0.00 C ATOM 282 C TYR A 20 -0.677 0.177 -2.002 1.00 0.00 C ATOM 283 O TYR A 20 0.166 -0.207 -1.191 1.00 0.00 O ATOM 284 CB TYR A 20 -2.012 2.305 -1.872 1.00 0.00 C ATOM 285 CG TYR A 20 -2.418 1.822 -0.496 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.684 2.167 0.632 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.540 1.021 -0.328 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.058 1.726 1.888 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.920 0.579 0.923 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.176 0.934 2.028 1.00 0.00 C ATOM 291 OH TYR A 20 -3.553 0.495 3.276 1.00 0.00 O ATOM 0 H TYR A 20 -1.524 2.227 -4.281 1.00 0.00 H new ATOM 0 HA TYR A 20 0.126 2.155 -2.015 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.858 3.383 -1.835 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.834 2.124 -2.565 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.808 2.789 0.526 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.125 0.739 -1.191 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.476 2.001 2.755 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.796 -0.042 1.036 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.812 0.622 3.905 1.00 0.00 H new ATOM 301 N ALA A 21 -1.568 -0.638 -2.558 1.00 0.00 N ATOM 302 CA ALA A 21 -1.606 -2.060 -2.239 1.00 0.00 C ATOM 303 C ALA A 21 -0.247 -2.708 -2.487 1.00 0.00 C ATOM 304 O ALA A 21 0.171 -3.602 -1.749 1.00 0.00 O ATOM 305 CB ALA A 21 -2.686 -2.756 -3.055 1.00 0.00 C ATOM 0 H ALA A 21 -2.273 -0.338 -3.231 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.845 -2.168 -1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.703 -3.817 -2.806 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.656 -2.314 -2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.474 -2.636 -4.117 1.00 0.00 H new ATOM 311 N HIS A 22 0.441 -2.243 -3.524 1.00 0.00 N ATOM 312 CA HIS A 22 1.757 -2.766 -3.865 1.00 0.00 C ATOM 313 C HIS A 22 2.761 -2.418 -2.770 1.00 0.00 C ATOM 314 O HIS A 22 3.466 -3.289 -2.258 1.00 0.00 O ATOM 315 CB HIS A 22 2.216 -2.200 -5.214 1.00 0.00 C ATOM 316 CG HIS A 22 3.669 -2.418 -5.503 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.131 -3.392 -6.364 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.767 -1.776 -5.040 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.450 -3.340 -6.416 1.00 0.00 C ATOM 320 NE2 HIS A 22 5.861 -2.368 -5.622 1.00 0.00 N ATOM 0 H HIS A 22 0.108 -1.504 -4.143 1.00 0.00 H new ATOM 0 HA HIS A 22 1.696 -3.851 -3.947 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.626 -2.657 -6.008 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.008 -1.130 -5.237 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.780 -0.951 -4.343 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.085 -3.983 -7.008 1.00 0.00 H new ATOM 0 HE2 HIS A 22 6.833 -2.100 -5.466 1.00 0.00 H new ATOM 329 N GLN A 23 2.813 -1.139 -2.409 1.00 0.00 N ATOM 330 CA GLN A 23 3.721 -0.677 -1.367 1.00 0.00 C ATOM 331 C GLN A 23 3.449 -1.417 -0.064 1.00 0.00 C ATOM 332 O GLN A 23 4.369 -1.734 0.689 1.00 0.00 O ATOM 333 CB GLN A 23 3.572 0.831 -1.157 1.00 0.00 C ATOM 334 CG GLN A 23 4.511 1.661 -2.018 1.00 0.00 C ATOM 335 CD GLN A 23 5.659 2.254 -1.224 1.00 0.00 C ATOM 336 OE1 GLN A 23 5.483 3.223 -0.485 1.00 0.00 O ATOM 337 NE2 GLN A 23 6.843 1.673 -1.373 1.00 0.00 N ATOM 0 H GLN A 23 2.237 -0.406 -2.823 1.00 0.00 H new ATOM 0 HA GLN A 23 4.743 -0.885 -1.683 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.543 1.120 -1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.754 1.063 -0.108 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.911 1.038 -2.818 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.948 2.465 -2.492 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.943 0.872 -1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.653 2.028 -0.864 1.00 0.00 H new ATOM 346 N LEU A 24 2.175 -1.701 0.185 1.00 0.00 N ATOM 347 CA LEU A 24 1.773 -2.420 1.387 1.00 0.00 C ATOM 348 C LEU A 24 2.436 -3.789 1.422 1.00 0.00 C ATOM 349 O LEU A 24 3.157 -4.125 2.360 1.00 0.00 O ATOM 350 CB LEU A 24 0.252 -2.577 1.425 1.00 0.00 C ATOM 351 CG LEU A 24 -0.450 -1.788 2.525 1.00 0.00 C ATOM 352 CD1 LEU A 24 -1.959 -1.863 2.357 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.037 -2.301 3.896 1.00 0.00 C ATOM 0 H LEU A 24 1.403 -1.444 -0.430 1.00 0.00 H new ATOM 0 HA LEU A 24 2.090 -1.849 2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.154 -2.269 0.462 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.014 -3.634 1.548 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.149 -0.744 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.442 -1.294 3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.239 -1.445 1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.280 -2.903 2.409 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.548 -1.726 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.308 -3.353 3.988 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.041 -2.192 4.016 1.00 0.00 H new ATOM 365 N ARG A 25 2.189 -4.572 0.380 1.00 0.00 N ATOM 366 CA ARG A 25 2.764 -5.909 0.273 1.00 0.00 C ATOM 367 C ARG A 25 4.264 -5.875 0.549 1.00 0.00 C ATOM 368 O ARG A 25 4.773 -6.631 1.377 1.00 0.00 O ATOM 369 CB ARG A 25 2.498 -6.490 -1.118 1.00 0.00 C ATOM 370 CG ARG A 25 1.905 -7.890 -1.088 1.00 0.00 C ATOM 371 CD ARG A 25 2.886 -8.925 -1.616 1.00 0.00 C ATOM 372 NE ARG A 25 2.801 -10.185 -0.881 1.00 0.00 N ATOM 373 CZ ARG A 25 3.118 -10.315 0.405 1.00 0.00 C ATOM 374 NH1 ARG A 25 3.541 -9.267 1.101 1.00 0.00 N ATOM 375 NH2 ARG A 25 3.011 -11.497 0.997 1.00 0.00 N ATOM 0 H ARG A 25 1.594 -4.305 -0.404 1.00 0.00 H new ATOM 0 HA ARG A 25 2.290 -6.546 1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.819 -5.828 -1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.433 -6.512 -1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.622 -8.144 -0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.994 -7.913 -1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.687 -9.107 -2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.900 -8.532 -1.546 1.00 0.00 H new ATOM 0 HE ARG A 25 2.480 -11.013 -1.383 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.625 -8.356 0.651 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.782 -9.373 2.086 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.686 -12.305 0.467 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.254 -11.598 1.983 1.00 0.00 H new ATOM 389 N ARG A 26 4.966 -4.986 -0.147 1.00 0.00 N ATOM 390 CA ARG A 26 6.406 -4.847 0.024 1.00 0.00 C ATOM 391 C ARG A 26 6.743 -4.380 1.438 1.00 0.00 C ATOM 392 O ARG A 26 7.769 -4.763 2.000 1.00 0.00 O ATOM 393 CB ARG A 26 6.971 -3.861 -1.002 1.00 0.00 C ATOM 394 CG ARG A 26 7.679 -4.536 -2.166 1.00 0.00 C ATOM 395 CD ARG A 26 8.361 -3.522 -3.072 1.00 0.00 C ATOM 396 NE ARG A 26 9.797 -3.767 -3.184 1.00 0.00 N ATOM 397 CZ ARG A 26 10.561 -3.268 -4.152 1.00 0.00 C ATOM 398 NH1 ARG A 26 10.032 -2.496 -5.094 1.00 0.00 N ATOM 399 NH2 ARG A 26 11.858 -3.540 -4.179 1.00 0.00 N ATOM 0 H ARG A 26 4.560 -4.351 -0.835 1.00 0.00 H new ATOM 0 HA ARG A 26 6.862 -5.824 -0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.158 -3.246 -1.389 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.669 -3.189 -0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.419 -5.239 -1.784 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.959 -5.115 -2.744 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.908 -3.559 -4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.194 -2.518 -2.683 1.00 0.00 H new ATOM 0 HE ARG A 26 10.240 -4.355 -2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.035 -2.283 -5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.623 -2.116 -5.834 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.270 -4.132 -3.458 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.444 -3.158 -4.921 1.00 0.00 H new ATOM 413 N TYR A 27 5.872 -3.550 2.008 1.00 0.00 N ATOM 414 CA TYR A 27 6.080 -3.031 3.356 1.00 0.00 C ATOM 415 C TYR A 27 6.208 -4.165 4.365 1.00 0.00 C ATOM 416 O TYR A 27 7.258 -4.348 4.979 1.00 0.00 O ATOM 417 CB TYR A 27 4.927 -2.107 3.764 1.00 0.00 C ATOM 418 CG TYR A 27 4.880 -1.800 5.246 1.00 0.00 C ATOM 419 CD1 TYR A 27 5.925 -1.132 5.870 1.00 0.00 C ATOM 420 CD2 TYR A 27 3.791 -2.184 6.019 1.00 0.00 C ATOM 421 CE1 TYR A 27 5.887 -0.854 7.223 1.00 0.00 C ATOM 422 CE2 TYR A 27 3.745 -1.909 7.372 1.00 0.00 C ATOM 423 CZ TYR A 27 4.795 -1.244 7.969 1.00 0.00 C ATOM 424 OH TYR A 27 4.752 -0.968 9.316 1.00 0.00 O ATOM 0 H TYR A 27 5.017 -3.223 1.557 1.00 0.00 H new ATOM 0 HA TYR A 27 7.009 -2.461 3.350 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.012 -1.171 3.212 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.984 -2.567 3.468 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.782 -0.825 5.288 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.967 -2.706 5.555 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.708 -0.334 7.694 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.891 -2.213 7.959 1.00 0.00 H new ATOM 0 HH TYR A 27 3.914 -1.309 9.693 1.00 0.00 H new ATOM 434 N ILE A 28 5.128 -4.916 4.538 1.00 0.00 N ATOM 435 CA ILE A 28 5.126 -6.023 5.489 1.00 0.00 C ATOM 436 C ILE A 28 6.008 -7.169 5.003 1.00 0.00 C ATOM 437 O ILE A 28 6.418 -8.022 5.789 1.00 0.00 O ATOM 438 CB ILE A 28 3.705 -6.567 5.790 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.607 -5.595 5.344 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.571 -6.844 7.276 1.00 0.00 C ATOM 441 CD1 ILE A 28 2.030 -5.920 3.984 1.00 0.00 C ATOM 0 H ILE A 28 4.249 -4.782 4.038 1.00 0.00 H new ATOM 0 HA ILE A 28 5.528 -5.613 6.416 1.00 0.00 H new ATOM 0 HB ILE A 28 3.577 -7.489 5.222 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.805 -5.602 6.082 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.013 -4.584 5.325 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.572 -7.226 7.486 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.313 -7.584 7.577 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.731 -5.921 7.834 1.00 0.00 H new ATOM 0 HD11 ILE A 28 1.259 -5.192 3.732 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.821 -5.884 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.593 -6.919 4.003 1.00 0.00 H new ATOM 453 N ASN A 29 6.305 -7.182 3.706 1.00 0.00 N ATOM 454 CA ASN A 29 7.145 -8.224 3.129 1.00 0.00 C ATOM 455 C ASN A 29 8.628 -7.890 3.294 1.00 0.00 C ATOM 456 O ASN A 29 9.485 -8.764 3.161 1.00 0.00 O ATOM 457 CB ASN A 29 6.816 -8.413 1.647 1.00 0.00 C ATOM 458 CG ASN A 29 7.604 -9.545 1.019 1.00 0.00 C ATOM 459 OD1 ASN A 29 8.785 -9.397 0.705 1.00 0.00 O ATOM 460 ND2 ASN A 29 6.952 -10.687 0.831 1.00 0.00 N ATOM 0 H ASN A 29 5.977 -6.485 3.038 1.00 0.00 H new ATOM 0 HA ASN A 29 6.940 -9.152 3.662 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.750 -8.612 1.537 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.025 -7.487 1.111 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.430 -11.484 0.412 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.973 -10.767 1.106 1.00 0.00 H new ATOM 467 N MET A 30 8.928 -6.623 3.579 1.00 0.00 N ATOM 468 CA MET A 30 10.311 -6.191 3.753 1.00 0.00 C ATOM 469 C MET A 30 10.654 -5.995 5.229 1.00 0.00 C ATOM 470 O MET A 30 11.727 -6.396 5.681 1.00 0.00 O ATOM 471 CB MET A 30 10.569 -4.897 2.971 1.00 0.00 C ATOM 472 CG MET A 30 9.973 -3.654 3.615 1.00 0.00 C ATOM 473 SD MET A 30 10.407 -2.142 2.733 1.00 0.00 S ATOM 474 CE MET A 30 9.057 -1.070 3.218 1.00 0.00 C ATOM 0 H MET A 30 8.235 -5.883 3.693 1.00 0.00 H new ATOM 0 HA MET A 30 10.956 -6.977 3.361 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.645 -4.758 2.864 1.00 0.00 H new ATOM 0 HB3 MET A 30 10.160 -5.004 1.966 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.888 -3.752 3.650 1.00 0.00 H new ATOM 0 HG3 MET A 30 10.320 -3.581 4.646 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.422 -0.048 3.319 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.276 -1.102 2.459 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.650 -1.406 4.172 1.00 0.00 H new ATOM 484 N LEU A 31 9.746 -5.374 5.977 1.00 0.00 N ATOM 485 CA LEU A 31 9.973 -5.130 7.398 1.00 0.00 C ATOM 486 C LEU A 31 10.089 -6.443 8.165 1.00 0.00 C ATOM 487 O LEU A 31 10.269 -6.392 9.400 1.00 0.00 O ATOM 488 CB LEU A 31 8.851 -4.279 7.990 1.00 0.00 C ATOM 489 CG LEU A 31 7.459 -4.872 7.830 1.00 0.00 C ATOM 490 CD1 LEU A 31 7.150 -5.836 8.968 1.00 0.00 C ATOM 491 CD2 LEU A 31 6.412 -3.770 7.759 1.00 0.00 C ATOM 492 OXT LEU A 31 9.999 -7.511 7.524 1.00 0.00 O ATOM 0 H LEU A 31 8.851 -5.032 5.625 1.00 0.00 H new ATOM 0 HA LEU A 31 10.913 -4.586 7.494 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.048 -4.128 9.051 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.870 -3.296 7.519 1.00 0.00 H new ATOM 0 HG LEU A 31 7.431 -5.431 6.894 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.150 -6.248 8.834 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.880 -6.646 8.967 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.199 -5.305 9.918 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.423 -4.214 7.645 1.00 0.00 H new ATOM 0 HD22 LEU A 31 6.441 -3.181 8.676 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.621 -3.124 6.906 1.00 0.00 H new TER 504 LEU A 31