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+ -142:sc= 0 (180deg=-0.512) USER MOD Single : A 7 TYR OH : rot -31:sc= 0.374 USER MOD Single : A 11 ASN : amide:sc= -0.0604 K(o=-0.06,f=0.49) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.39 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 150:sc= -1.12 (180deg=-4.63!) USER MOD Single : A 18 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.13) USER MOD Single : A 19 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.72) USER MOD Single : A 20 TYR OH : rot 78:sc= 0.228! USER MOD Single : A 22 HIS : no HD1:sc= -0.558 X(o=-0.56,f=-0.093) USER MOD Single : A 23 GLN : amide:sc=-0.00116 X(o=-0.0012,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -1.84 USER MOD Single : A 29 ASN : amide:sc= -0.257 X(o=-0.26,f=0) USER MOD Single : A 30 MET CE :methyl -144:sc= -0.102 (180deg=-1.85!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.951 1.316 12.744 1.00 0.00 N ATOM 2 CA ALA A 1 4.482 1.625 11.368 1.00 0.00 C ATOM 3 C ALA A 1 5.198 2.851 10.806 1.00 0.00 C ATOM 4 O ALA A 1 4.618 3.933 10.716 1.00 0.00 O ATOM 5 CB ALA A 1 2.977 1.844 11.362 1.00 0.00 C ATOM 0 H1 ALA A 1 5.010 0.285 12.867 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.890 1.737 12.893 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.281 1.710 13.436 1.00 0.00 H new ATOM 0 HA ALA A 1 4.718 0.774 10.730 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.646 2.070 10.348 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.477 0.942 11.715 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.728 2.678 12.019 1.00 0.00 H new ATOM 13 N PRO A 2 6.477 2.698 10.420 1.00 0.00 N ATOM 14 CA PRO A 2 7.271 3.798 9.865 1.00 0.00 C ATOM 15 C PRO A 2 6.818 4.191 8.464 1.00 0.00 C ATOM 16 O PRO A 2 6.865 5.362 8.089 1.00 0.00 O ATOM 17 CB PRO A 2 8.690 3.228 9.827 1.00 0.00 C ATOM 18 CG PRO A 2 8.503 1.754 9.726 1.00 0.00 C ATOM 19 CD PRO A 2 7.247 1.441 10.493 1.00 0.00 C ATOM 0 HA PRO A 2 7.178 4.707 10.459 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.250 3.615 8.976 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.248 3.496 10.724 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.412 1.443 8.685 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.358 1.223 10.144 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.701 0.609 10.047 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.465 1.163 11.524 1.00 0.00 H new ATOM 27 N LEU A 3 6.381 3.201 7.694 1.00 0.00 N ATOM 28 CA LEU A 3 5.919 3.438 6.331 1.00 0.00 C ATOM 29 C LEU A 3 4.578 2.752 6.070 1.00 0.00 C ATOM 30 O LEU A 3 4.104 2.713 4.935 1.00 0.00 O ATOM 31 CB LEU A 3 6.962 2.940 5.329 1.00 0.00 C ATOM 32 CG LEU A 3 7.633 4.034 4.496 1.00 0.00 C ATOM 33 CD1 LEU A 3 9.061 3.641 4.151 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.832 4.306 3.232 1.00 0.00 C ATOM 0 H LEU A 3 6.337 2.226 7.990 1.00 0.00 H new ATOM 0 HA LEU A 3 5.780 4.512 6.206 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.733 2.393 5.872 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.485 2.231 4.653 1.00 0.00 H new ATOM 0 HG LEU A 3 7.663 4.949 5.087 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.523 4.431 3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.630 3.496 5.069 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.055 2.714 3.578 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.323 5.087 2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.771 3.395 2.637 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.827 4.632 3.501 1.00 0.00 H new ATOM 46 N GLU A 4 3.971 2.211 7.123 1.00 0.00 N ATOM 47 CA GLU A 4 2.688 1.527 6.999 1.00 0.00 C ATOM 48 C GLU A 4 1.635 2.446 6.378 1.00 0.00 C ATOM 49 O GLU A 4 1.187 3.402 7.010 1.00 0.00 O ATOM 50 CB GLU A 4 2.212 1.045 8.370 1.00 0.00 C ATOM 51 CG GLU A 4 1.451 -0.270 8.321 1.00 0.00 C ATOM 52 CD GLU A 4 -0.015 -0.111 8.675 1.00 0.00 C ATOM 53 OE1 GLU A 4 -0.307 0.388 9.782 1.00 0.00 O ATOM 54 OE2 GLU A 4 -0.870 -0.485 7.845 1.00 0.00 O ATOM 0 H GLU A 4 4.347 2.233 8.071 1.00 0.00 H new ATOM 0 HA GLU A 4 2.825 0.667 6.343 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.075 0.932 9.026 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.573 1.809 8.813 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.535 -0.697 7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.912 -0.978 9.010 1.00 0.00 H new ATOM 61 N PRO A 5 1.221 2.168 5.127 1.00 0.00 N ATOM 62 CA PRO A 5 0.219 2.977 4.438 1.00 0.00 C ATOM 63 C PRO A 5 -1.200 2.667 4.910 1.00 0.00 C ATOM 64 O PRO A 5 -1.421 1.708 5.649 1.00 0.00 O ATOM 65 CB PRO A 5 0.400 2.596 2.969 1.00 0.00 C ATOM 66 CG PRO A 5 0.989 1.224 2.978 1.00 0.00 C ATOM 67 CD PRO A 5 1.698 1.047 4.296 1.00 0.00 C ATOM 0 HA PRO A 5 0.351 4.042 4.629 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.553 2.610 2.441 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.057 3.301 2.460 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.210 0.471 2.857 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.685 1.099 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.457 0.086 4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.780 1.078 4.171 1.00 0.00 H new ATOM 75 N GLU A 6 -2.156 3.489 4.485 1.00 0.00 N ATOM 76 CA GLU A 6 -3.553 3.304 4.876 1.00 0.00 C ATOM 77 C GLU A 6 -4.409 2.868 3.690 1.00 0.00 C ATOM 78 O GLU A 6 -4.780 1.701 3.578 1.00 0.00 O ATOM 79 CB GLU A 6 -4.123 4.592 5.487 1.00 0.00 C ATOM 80 CG GLU A 6 -3.396 5.860 5.061 1.00 0.00 C ATOM 81 CD GLU A 6 -4.234 7.107 5.261 1.00 0.00 C ATOM 82 OE1 GLU A 6 -5.019 7.145 6.232 1.00 0.00 O ATOM 83 OE2 GLU A 6 -4.106 8.046 4.447 1.00 0.00 O ATOM 0 H GLU A 6 -1.991 4.287 3.872 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.580 2.514 5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.174 4.678 5.210 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.086 4.513 6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.471 5.953 5.630 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.117 5.779 4.010 1.00 0.00 H new ATOM 90 N TYR A 7 -4.724 3.815 2.816 1.00 0.00 N ATOM 91 CA TYR A 7 -5.542 3.540 1.637 1.00 0.00 C ATOM 92 C TYR A 7 -5.733 4.815 0.814 1.00 0.00 C ATOM 93 O TYR A 7 -5.865 5.905 1.371 1.00 0.00 O ATOM 94 CB TYR A 7 -6.900 2.964 2.054 1.00 0.00 C ATOM 95 CG TYR A 7 -7.736 2.460 0.898 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.518 1.201 0.357 1.00 0.00 C ATOM 97 CD2 TYR A 7 -8.742 3.244 0.351 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.278 0.735 -0.699 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.509 2.786 -0.706 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.272 1.531 -1.227 1.00 0.00 C ATOM 101 OH TYR A 7 -10.031 1.072 -2.278 1.00 0.00 O ATOM 0 H TYR A 7 -4.424 4.786 2.900 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.028 2.803 1.020 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.736 2.145 2.755 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.461 3.732 2.587 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.741 0.574 0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.929 4.227 0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.094 -0.247 -1.108 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.289 3.408 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.492 0.471 -2.833 1.00 0.00 H new ATOM 111 N PRO A 8 -5.733 4.700 -0.526 1.00 0.00 N ATOM 112 CA PRO A 8 -5.889 5.846 -1.418 1.00 0.00 C ATOM 113 C PRO A 8 -7.349 6.178 -1.708 1.00 0.00 C ATOM 114 O PRO A 8 -8.031 5.447 -2.426 1.00 0.00 O ATOM 115 CB PRO A 8 -5.186 5.370 -2.685 1.00 0.00 C ATOM 116 CG PRO A 8 -5.424 3.896 -2.717 1.00 0.00 C ATOM 117 CD PRO A 8 -5.566 3.444 -1.281 1.00 0.00 C ATOM 0 HA PRO A 8 -5.483 6.763 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.594 5.857 -3.571 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.121 5.599 -2.657 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.324 3.662 -3.286 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.596 3.381 -3.204 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.424 2.784 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.687 2.892 -0.948 1.00 0.00 H new ATOM 125 N GLY A 9 -7.821 7.291 -1.151 1.00 0.00 N ATOM 126 CA GLY A 9 -9.195 7.705 -1.368 1.00 0.00 C ATOM 127 C GLY A 9 -10.194 6.655 -0.939 1.00 0.00 C ATOM 128 O GLY A 9 -9.837 5.497 -0.746 1.00 0.00 O ATOM 0 H GLY A 9 -7.276 7.912 -0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.384 8.627 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.340 7.929 -2.425 1.00 0.00 H new ATOM 132 N ASP A 10 -11.455 7.054 -0.809 1.00 0.00 N ATOM 133 CA ASP A 10 -12.507 6.122 -0.423 1.00 0.00 C ATOM 134 C ASP A 10 -12.494 4.914 -1.353 1.00 0.00 C ATOM 135 O ASP A 10 -12.903 3.816 -0.976 1.00 0.00 O ATOM 136 CB ASP A 10 -13.874 6.808 -0.469 1.00 0.00 C ATOM 137 CG ASP A 10 -13.991 7.931 0.543 1.00 0.00 C ATOM 138 OD1 ASP A 10 -13.407 9.008 0.304 1.00 0.00 O ATOM 139 OD2 ASP A 10 -14.667 7.733 1.574 1.00 0.00 O ATOM 0 H ASP A 10 -11.772 8.011 -0.964 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.323 5.789 0.598 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.045 7.205 -1.470 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.654 6.070 -0.281 1.00 0.00 H new ATOM 144 N ASN A 11 -12.003 5.132 -2.571 1.00 0.00 N ATOM 145 CA ASN A 11 -11.911 4.074 -3.564 1.00 0.00 C ATOM 146 C ASN A 11 -11.242 4.587 -4.835 1.00 0.00 C ATOM 147 O ASN A 11 -11.888 4.752 -5.870 1.00 0.00 O ATOM 148 CB ASN A 11 -13.298 3.515 -3.884 1.00 0.00 C ATOM 149 CG ASN A 11 -13.234 2.240 -4.701 1.00 0.00 C ATOM 150 OD1 ASN A 11 -13.018 2.275 -5.912 1.00 0.00 O ATOM 151 ND2 ASN A 11 -13.423 1.103 -4.040 1.00 0.00 N ATOM 0 H ASN A 11 -11.662 6.038 -2.891 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.300 3.271 -3.151 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.832 3.320 -2.954 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -13.871 4.264 -4.430 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.392 0.213 -4.537 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.599 1.120 -3.035 1.00 0.00 H new ATOM 158 N ALA A 12 -9.941 4.843 -4.743 1.00 0.00 N ATOM 159 CA ALA A 12 -9.173 5.343 -5.877 1.00 0.00 C ATOM 160 C ALA A 12 -9.195 4.357 -7.041 1.00 0.00 C ATOM 161 O ALA A 12 -9.629 3.215 -6.895 1.00 0.00 O ATOM 162 CB ALA A 12 -7.740 5.630 -5.453 1.00 0.00 C ATOM 0 H ALA A 12 -9.395 4.712 -3.891 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.636 6.269 -6.217 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.175 6.003 -6.308 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.738 6.380 -4.662 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.279 4.713 -5.086 1.00 0.00 H new ATOM 168 N THR A 13 -8.719 4.811 -8.196 1.00 0.00 N ATOM 169 CA THR A 13 -8.676 3.977 -9.392 1.00 0.00 C ATOM 170 C THR A 13 -7.751 2.779 -9.183 1.00 0.00 C ATOM 171 O THR A 13 -6.765 2.869 -8.451 1.00 0.00 O ATOM 172 CB THR A 13 -8.204 4.804 -10.590 1.00 0.00 C ATOM 173 OG1 THR A 13 -8.191 4.022 -11.771 1.00 0.00 O ATOM 174 CG2 THR A 13 -6.818 5.384 -10.408 1.00 0.00 C ATOM 0 H THR A 13 -8.356 5.755 -8.329 1.00 0.00 H new ATOM 0 HA THR A 13 -9.681 3.604 -9.590 1.00 0.00 H new ATOM 0 HB THR A 13 -8.917 5.624 -10.670 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.888 4.571 -12.524 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.545 5.958 -11.293 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.808 6.036 -9.535 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.101 4.575 -10.265 1.00 0.00 H new ATOM 182 N PRO A 14 -8.058 1.634 -9.823 1.00 0.00 N ATOM 183 CA PRO A 14 -7.250 0.417 -9.700 1.00 0.00 C ATOM 184 C PRO A 14 -5.751 0.697 -9.764 1.00 0.00 C ATOM 185 O PRO A 14 -4.951 -0.016 -9.157 1.00 0.00 O ATOM 186 CB PRO A 14 -7.696 -0.409 -10.903 1.00 0.00 C ATOM 187 CG PRO A 14 -9.117 -0.015 -11.116 1.00 0.00 C ATOM 188 CD PRO A 14 -9.219 1.435 -10.715 1.00 0.00 C ATOM 0 HA PRO A 14 -7.396 -0.079 -8.740 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.088 -0.193 -11.781 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.605 -1.477 -10.707 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.406 -0.151 -12.158 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.786 -0.632 -10.516 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.176 2.094 -11.582 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.158 1.644 -10.203 1.00 0.00 H new ATOM 196 N GLU A 15 -5.378 1.741 -10.496 1.00 0.00 N ATOM 197 CA GLU A 15 -3.975 2.116 -10.631 1.00 0.00 C ATOM 198 C GLU A 15 -3.410 2.565 -9.287 1.00 0.00 C ATOM 199 O GLU A 15 -2.502 1.936 -8.741 1.00 0.00 O ATOM 200 CB GLU A 15 -3.821 3.232 -11.666 1.00 0.00 C ATOM 201 CG GLU A 15 -3.400 2.733 -13.040 1.00 0.00 C ATOM 202 CD GLU A 15 -4.455 2.983 -14.101 1.00 0.00 C ATOM 203 OE1 GLU A 15 -5.216 3.964 -13.962 1.00 0.00 O ATOM 204 OE2 GLU A 15 -4.519 2.199 -15.070 1.00 0.00 O ATOM 0 H GLU A 15 -6.027 2.342 -11.004 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.416 1.243 -10.969 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.767 3.766 -11.756 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.083 3.950 -11.307 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.472 3.225 -13.332 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.191 1.665 -12.986 1.00 0.00 H new ATOM 211 N GLN A 16 -3.957 3.655 -8.757 1.00 0.00 N ATOM 212 CA GLN A 16 -3.513 4.186 -7.473 1.00 0.00 C ATOM 213 C GLN A 16 -3.673 3.140 -6.375 1.00 0.00 C ATOM 214 O GLN A 16 -2.787 2.960 -5.539 1.00 0.00 O ATOM 215 CB GLN A 16 -4.305 5.444 -7.116 1.00 0.00 C ATOM 216 CG GLN A 16 -3.938 6.654 -7.960 1.00 0.00 C ATOM 217 CD GLN A 16 -2.956 7.575 -7.263 1.00 0.00 C ATOM 218 OE1 GLN A 16 -3.341 8.599 -6.698 1.00 0.00 O ATOM 219 NE2 GLN A 16 -1.679 7.215 -7.300 1.00 0.00 N ATOM 0 H GLN A 16 -4.708 4.187 -9.197 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.457 4.445 -7.556 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.369 5.239 -7.233 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.140 5.681 -6.065 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.508 6.317 -8.903 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.843 7.211 -8.203 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.404 6.358 -7.780 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.972 7.796 -6.849 1.00 0.00 H new ATOM 228 N MET A 17 -4.808 2.446 -6.390 1.00 0.00 N ATOM 229 CA MET A 17 -5.084 1.411 -5.401 1.00 0.00 C ATOM 230 C MET A 17 -3.991 0.347 -5.425 1.00 0.00 C ATOM 231 O MET A 17 -3.490 -0.069 -4.380 1.00 0.00 O ATOM 232 CB MET A 17 -6.449 0.771 -5.667 1.00 0.00 C ATOM 233 CG MET A 17 -7.379 0.798 -4.465 1.00 0.00 C ATOM 234 SD MET A 17 -7.533 -0.811 -3.666 1.00 0.00 S ATOM 235 CE MET A 17 -5.850 -1.079 -3.117 1.00 0.00 C ATOM 0 H MET A 17 -5.550 2.582 -7.076 1.00 0.00 H new ATOM 0 HA MET A 17 -5.100 1.872 -4.414 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.928 1.289 -6.498 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.301 -0.263 -5.978 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.009 1.524 -3.741 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.365 1.137 -4.782 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.855 -1.685 -2.211 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.291 -1.597 -3.897 1.00 0.00 H new ATOM 0 HE3 MET A 17 -5.378 -0.119 -2.909 1.00 0.00 H new ATOM 245 N HIS A 18 -3.622 -0.083 -6.628 1.00 0.00 N ATOM 246 CA HIS A 18 -2.583 -1.090 -6.792 1.00 0.00 C ATOM 247 C HIS A 18 -1.253 -0.573 -6.257 1.00 0.00 C ATOM 248 O HIS A 18 -0.471 -1.324 -5.673 1.00 0.00 O ATOM 249 CB HIS A 18 -2.441 -1.473 -8.266 1.00 0.00 C ATOM 250 CG HIS A 18 -3.402 -2.536 -8.703 1.00 0.00 C ATOM 251 ND1 HIS A 18 -3.279 -3.218 -9.895 1.00 0.00 N ATOM 252 CD2 HIS A 18 -4.507 -3.033 -8.099 1.00 0.00 C ATOM 253 CE1 HIS A 18 -4.268 -4.088 -10.006 1.00 0.00 C ATOM 254 NE2 HIS A 18 -5.026 -3.996 -8.930 1.00 0.00 N ATOM 0 H HIS A 18 -4.028 0.251 -7.502 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.869 -1.976 -6.225 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.590 -0.585 -8.880 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.423 -1.818 -8.447 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.906 -2.729 -7.142 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.428 -4.760 -10.836 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.862 -4.550 -8.745 1.00 0.00 H new ATOM 263 N GLN A 19 -1.006 0.720 -6.454 1.00 0.00 N ATOM 264 CA GLN A 19 0.225 1.343 -5.985 1.00 0.00 C ATOM 265 C GLN A 19 0.354 1.203 -4.471 1.00 0.00 C ATOM 266 O GLN A 19 1.371 0.729 -3.966 1.00 0.00 O ATOM 267 CB GLN A 19 0.260 2.821 -6.381 1.00 0.00 C ATOM 268 CG GLN A 19 1.582 3.254 -6.995 1.00 0.00 C ATOM 269 CD GLN A 19 2.106 4.547 -6.400 1.00 0.00 C ATOM 270 OE1 GLN A 19 1.337 5.380 -5.922 1.00 0.00 O ATOM 271 NE2 GLN A 19 3.422 4.720 -6.428 1.00 0.00 N ATOM 0 H GLN A 19 -1.643 1.355 -6.935 1.00 0.00 H new ATOM 0 HA GLN A 19 1.066 0.834 -6.455 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.543 3.018 -7.091 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.062 3.430 -5.499 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.321 2.466 -6.850 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.455 3.378 -8.070 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.022 4.002 -6.834 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.833 5.571 -6.043 1.00 0.00 H new ATOM 280 N TYR A 20 -0.688 1.611 -3.753 1.00 0.00 N ATOM 281 CA TYR A 20 -0.691 1.522 -2.298 1.00 0.00 C ATOM 282 C TYR A 20 -0.540 0.070 -1.851 1.00 0.00 C ATOM 283 O TYR A 20 0.458 -0.300 -1.233 1.00 0.00 O ATOM 284 CB TYR A 20 -1.984 2.126 -1.732 1.00 0.00 C ATOM 285 CG TYR A 20 -2.494 1.439 -0.481 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.721 1.385 0.671 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.746 0.842 -0.458 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.183 0.753 1.811 1.00 0.00 C ATOM 289 CE2 TYR A 20 -4.216 0.213 0.677 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.431 0.170 1.808 1.00 0.00 C ATOM 291 OH TYR A 20 -3.894 -0.463 2.938 1.00 0.00 O ATOM 0 H TYR A 20 -1.539 2.005 -4.154 1.00 0.00 H new ATOM 0 HA TYR A 20 0.156 2.090 -1.913 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.813 3.180 -1.511 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.758 2.083 -2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.743 1.844 0.677 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.364 0.870 -1.344 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.569 0.717 2.699 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.195 -0.243 0.678 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.206 0.206 3.583 1.00 0.00 H new ATOM 301 N ALA A 21 -1.540 -0.748 -2.170 1.00 0.00 N ATOM 302 CA ALA A 21 -1.522 -2.161 -1.802 1.00 0.00 C ATOM 303 C ALA A 21 -0.191 -2.806 -2.176 1.00 0.00 C ATOM 304 O ALA A 21 0.280 -3.722 -1.500 1.00 0.00 O ATOM 305 CB ALA A 21 -2.677 -2.894 -2.468 1.00 0.00 C ATOM 0 H ALA A 21 -2.373 -0.457 -2.682 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.639 -2.234 -0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.652 -3.946 -2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.621 -2.454 -2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.587 -2.807 -3.551 1.00 0.00 H new ATOM 311 N HIS A 22 0.418 -2.310 -3.250 1.00 0.00 N ATOM 312 CA HIS A 22 1.701 -2.827 -3.706 1.00 0.00 C ATOM 313 C HIS A 22 2.786 -2.512 -2.681 1.00 0.00 C ATOM 314 O HIS A 22 3.530 -3.396 -2.256 1.00 0.00 O ATOM 315 CB HIS A 22 2.057 -2.226 -5.070 1.00 0.00 C ATOM 316 CG HIS A 22 3.482 -2.443 -5.478 1.00 0.00 C ATOM 317 ND1 HIS A 22 3.870 -3.409 -6.383 1.00 0.00 N ATOM 318 CD2 HIS A 22 4.615 -1.810 -5.097 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.181 -3.361 -6.540 1.00 0.00 C ATOM 320 NE2 HIS A 22 5.656 -2.398 -5.771 1.00 0.00 N ATOM 0 H HIS A 22 0.042 -1.551 -3.819 1.00 0.00 H new ATOM 0 HA HIS A 22 1.630 -3.909 -3.814 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.403 -2.658 -5.828 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.855 -1.155 -5.048 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.687 -0.994 -4.393 1.00 0.00 H new ATOM 0 HE1 HIS A 22 5.764 -4.000 -7.186 1.00 0.00 H new ATOM 0 HE2 HIS A 22 6.638 -2.134 -5.691 1.00 0.00 H new ATOM 329 N GLN A 23 2.861 -1.246 -2.279 1.00 0.00 N ATOM 330 CA GLN A 23 3.845 -0.817 -1.294 1.00 0.00 C ATOM 331 C GLN A 23 3.583 -1.500 0.043 1.00 0.00 C ATOM 332 O GLN A 23 4.514 -1.872 0.757 1.00 0.00 O ATOM 333 CB GLN A 23 3.804 0.704 -1.127 1.00 0.00 C ATOM 334 CG GLN A 23 4.958 1.422 -1.806 1.00 0.00 C ATOM 335 CD GLN A 23 4.945 2.917 -1.553 1.00 0.00 C ATOM 336 OE1 GLN A 23 4.968 3.364 -0.406 1.00 0.00 O ATOM 337 NE2 GLN A 23 4.905 3.699 -2.625 1.00 0.00 N ATOM 0 H GLN A 23 2.253 -0.502 -2.620 1.00 0.00 H new ATOM 0 HA GLN A 23 4.837 -1.102 -1.646 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.864 1.080 -1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.812 0.945 -0.064 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.900 1.005 -1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.914 1.239 -2.880 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.887 3.286 -3.557 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.892 4.713 -2.516 1.00 0.00 H new ATOM 346 N LEU A 24 2.304 -1.667 0.369 1.00 0.00 N ATOM 347 CA LEU A 24 1.907 -2.313 1.615 1.00 0.00 C ATOM 348 C LEU A 24 2.531 -3.700 1.723 1.00 0.00 C ATOM 349 O LEU A 24 3.257 -3.995 2.673 1.00 0.00 O ATOM 350 CB LEU A 24 0.383 -2.422 1.689 1.00 0.00 C ATOM 351 CG LEU A 24 -0.197 -2.445 3.102 1.00 0.00 C ATOM 352 CD1 LEU A 24 -1.717 -2.432 3.056 1.00 0.00 C ATOM 353 CD2 LEU A 24 0.305 -3.662 3.864 1.00 0.00 C ATOM 0 H LEU A 24 1.524 -1.363 -0.214 1.00 0.00 H new ATOM 0 HA LEU A 24 2.263 -1.705 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.053 -1.582 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.074 -3.330 1.171 1.00 0.00 H new ATOM 0 HG LEU A 24 0.137 -1.550 3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.112 -2.449 4.072 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.058 -1.529 2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.072 -3.309 2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.118 -3.662 4.869 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.001 -4.569 3.342 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.393 -3.628 3.928 1.00 0.00 H new ATOM 365 N ARG A 25 2.245 -4.545 0.738 1.00 0.00 N ATOM 366 CA ARG A 25 2.779 -5.901 0.714 1.00 0.00 C ATOM 367 C ARG A 25 4.304 -5.883 0.759 1.00 0.00 C ATOM 368 O ARG A 25 4.922 -6.635 1.512 1.00 0.00 O ATOM 369 CB ARG A 25 2.299 -6.637 -0.540 1.00 0.00 C ATOM 370 CG ARG A 25 1.649 -7.979 -0.246 1.00 0.00 C ATOM 371 CD ARG A 25 2.441 -9.129 -0.849 1.00 0.00 C ATOM 372 NE ARG A 25 2.774 -8.888 -2.251 1.00 0.00 N ATOM 373 CZ ARG A 25 3.744 -9.526 -2.903 1.00 0.00 C ATOM 374 NH1 ARG A 25 4.477 -10.444 -2.286 1.00 0.00 N ATOM 375 NH2 ARG A 25 3.980 -9.245 -4.177 1.00 0.00 N ATOM 0 H ARG A 25 1.646 -4.314 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 25 2.414 -6.428 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.586 -6.006 -1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.147 -6.792 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.570 -8.117 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.634 -7.987 -0.644 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.358 -9.276 -0.279 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.863 -10.050 -0.767 1.00 0.00 H new ATOM 0 HE ARG A 25 2.232 -8.190 -2.760 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.299 -10.665 -1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.218 -10.929 -2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.419 -8.541 -4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.723 -9.733 -4.678 1.00 0.00 H new ATOM 389 N ARG A 26 4.904 -5.015 -0.050 1.00 0.00 N ATOM 390 CA ARG A 26 6.357 -4.894 -0.099 1.00 0.00 C ATOM 391 C ARG A 26 6.914 -4.541 1.276 1.00 0.00 C ATOM 392 O ARG A 26 7.929 -5.088 1.707 1.00 0.00 O ATOM 393 CB ARG A 26 6.768 -3.832 -1.122 1.00 0.00 C ATOM 394 CG ARG A 26 7.798 -4.323 -2.127 1.00 0.00 C ATOM 395 CD ARG A 26 7.138 -5.008 -3.312 1.00 0.00 C ATOM 396 NE ARG A 26 7.995 -6.035 -3.898 1.00 0.00 N ATOM 397 CZ ARG A 26 9.007 -5.775 -4.723 1.00 0.00 C ATOM 398 NH1 ARG A 26 9.291 -4.523 -5.062 1.00 0.00 N ATOM 399 NH2 ARG A 26 9.737 -6.768 -5.210 1.00 0.00 N ATOM 0 H ARG A 26 4.407 -4.386 -0.680 1.00 0.00 H new ATOM 0 HA ARG A 26 6.770 -5.855 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.882 -3.494 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.171 -2.967 -0.594 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.395 -3.481 -2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.482 -5.017 -1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.198 -5.459 -2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.893 -4.264 -4.070 1.00 0.00 H new ATOM 0 HE ARG A 26 7.807 -7.009 -3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.733 -3.755 -4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.068 -4.330 -5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.524 -7.732 -4.953 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.512 -6.569 -5.842 1.00 0.00 H new ATOM 413 N TYR A 27 6.237 -3.625 1.962 1.00 0.00 N ATOM 414 CA TYR A 27 6.654 -3.198 3.292 1.00 0.00 C ATOM 415 C TYR A 27 6.692 -4.383 4.251 1.00 0.00 C ATOM 416 O TYR A 27 7.747 -4.750 4.766 1.00 0.00 O ATOM 417 CB TYR A 27 5.697 -2.124 3.823 1.00 0.00 C ATOM 418 CG TYR A 27 5.761 -1.927 5.323 1.00 0.00 C ATOM 419 CD1 TYR A 27 6.978 -1.743 5.967 1.00 0.00 C ATOM 420 CD2 TYR A 27 4.605 -1.931 6.093 1.00 0.00 C ATOM 421 CE1 TYR A 27 7.040 -1.568 7.336 1.00 0.00 C ATOM 422 CE2 TYR A 27 4.659 -1.756 7.463 1.00 0.00 C ATOM 423 CZ TYR A 27 5.879 -1.576 8.079 1.00 0.00 C ATOM 424 OH TYR A 27 5.938 -1.402 9.443 1.00 0.00 O ATOM 0 H TYR A 27 5.395 -3.164 1.617 1.00 0.00 H new ATOM 0 HA TYR A 27 7.658 -2.779 3.221 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.923 -1.177 3.333 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.677 -2.392 3.545 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.890 -1.737 5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.648 -2.073 5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.994 -1.426 7.822 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.751 -1.760 8.047 1.00 0.00 H new ATOM 0 HH TYR A 27 5.032 -1.433 9.816 1.00 0.00 H new ATOM 434 N ILE A 28 5.528 -4.973 4.487 1.00 0.00 N ATOM 435 CA ILE A 28 5.412 -6.113 5.384 1.00 0.00 C ATOM 436 C ILE A 28 6.374 -7.230 4.983 1.00 0.00 C ATOM 437 O ILE A 28 6.945 -7.911 5.835 1.00 0.00 O ATOM 438 CB ILE A 28 3.959 -6.644 5.407 1.00 0.00 C ATOM 439 CG1 ILE A 28 3.550 -7.016 6.834 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.784 -7.831 4.466 1.00 0.00 C ATOM 441 CD1 ILE A 28 2.400 -6.186 7.362 1.00 0.00 C ATOM 0 H ILE A 28 4.647 -4.678 4.067 1.00 0.00 H new ATOM 0 HA ILE A 28 5.678 -5.776 6.386 1.00 0.00 H new ATOM 0 HB ILE A 28 3.304 -5.847 5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.272 -8.069 6.862 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.409 -6.896 7.494 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.752 -8.179 4.507 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.024 -7.526 3.447 1.00 0.00 H new ATOM 0 HG23 ILE A 28 4.451 -8.638 4.770 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.160 -6.501 8.378 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.683 -5.133 7.365 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.528 -6.325 6.724 1.00 0.00 H new ATOM 453 N ASN A 29 6.540 -7.411 3.678 1.00 0.00 N ATOM 454 CA ASN A 29 7.425 -8.444 3.152 1.00 0.00 C ATOM 455 C ASN A 29 8.870 -8.210 3.583 1.00 0.00 C ATOM 456 O ASN A 29 9.562 -9.140 3.996 1.00 0.00 O ATOM 457 CB ASN A 29 7.337 -8.491 1.625 1.00 0.00 C ATOM 458 CG ASN A 29 6.436 -9.607 1.133 1.00 0.00 C ATOM 459 OD1 ASN A 29 6.857 -10.462 0.354 1.00 0.00 O ATOM 460 ND2 ASN A 29 5.188 -9.604 1.587 1.00 0.00 N ATOM 0 H ASN A 29 6.072 -6.854 2.963 1.00 0.00 H new ATOM 0 HA ASN A 29 7.100 -9.401 3.560 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.963 -7.536 1.256 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.336 -8.624 1.210 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.536 -10.330 1.291 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.882 -8.875 2.232 1.00 0.00 H new ATOM 467 N MET A 30 9.320 -6.966 3.477 1.00 0.00 N ATOM 468 CA MET A 30 10.687 -6.617 3.851 1.00 0.00 C ATOM 469 C MET A 30 10.862 -6.626 5.367 1.00 0.00 C ATOM 470 O MET A 30 11.901 -7.047 5.877 1.00 0.00 O ATOM 471 CB MET A 30 11.070 -5.247 3.283 1.00 0.00 C ATOM 472 CG MET A 30 10.190 -4.109 3.772 1.00 0.00 C ATOM 473 SD MET A 30 10.939 -2.491 3.508 1.00 0.00 S ATOM 474 CE MET A 30 10.049 -1.939 2.055 1.00 0.00 C ATOM 0 H MET A 30 8.761 -6.183 3.136 1.00 0.00 H new ATOM 0 HA MET A 30 11.350 -7.370 3.426 1.00 0.00 H new ATOM 0 HB2 MET A 30 12.105 -5.032 3.547 1.00 0.00 H new ATOM 0 HB3 MET A 30 11.021 -5.289 2.195 1.00 0.00 H new ATOM 0 HG2 MET A 30 9.230 -4.149 3.257 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.987 -4.242 4.835 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.720 -1.368 1.412 1.00 0.00 H new ATOM 0 HE2 MET A 30 9.672 -2.804 1.509 1.00 0.00 H new ATOM 0 HE3 MET A 30 9.213 -1.308 2.358 1.00 0.00 H new ATOM 484 N LEU A 31 9.843 -6.162 6.085 1.00 0.00 N ATOM 485 CA LEU A 31 9.895 -6.123 7.541 1.00 0.00 C ATOM 486 C LEU A 31 9.907 -7.534 8.122 1.00 0.00 C ATOM 487 O LEU A 31 8.819 -8.140 8.225 1.00 0.00 O ATOM 488 CB LEU A 31 8.703 -5.336 8.096 1.00 0.00 C ATOM 489 CG LEU A 31 9.057 -4.016 8.785 1.00 0.00 C ATOM 490 CD1 LEU A 31 7.842 -3.447 9.500 1.00 0.00 C ATOM 491 CD2 LEU A 31 10.207 -4.210 9.763 1.00 0.00 C ATOM 492 OXT LEU A 31 11.003 -8.022 8.468 1.00 0.00 O ATOM 0 H LEU A 31 8.975 -5.809 5.683 1.00 0.00 H new ATOM 0 HA LEU A 31 10.817 -5.622 7.834 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.014 -5.127 7.278 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.171 -5.967 8.808 1.00 0.00 H new ATOM 0 HG LEU A 31 9.374 -3.306 8.021 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.111 -2.508 9.985 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.046 -3.267 8.778 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.496 -4.157 10.251 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.442 -3.259 10.241 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.920 -4.937 10.523 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.084 -4.573 9.226 1.00 0.00 H new TER 504 LEU A 31