USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 349 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 32 HIS : no HE2:sc= -13.6! C(o=-19!,f=-23!) USER MOD Set 1.2: A 35 THR OG1 : rot 110:sc= -5.61! USER MOD Single : A 1 ASP N :NH3+ -158:sc= 1.12 (180deg=1.05) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.277 K(o=-0.28,f=-3.1!) USER MOD Single : A 7 ASN : amide:sc= -0.0344 X(o=-0.034,f=-0.4) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -103:sc= 0.167 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -159:sc= -1.96 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.406 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0094 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 39 GLN : amide:sc= -5.2! C(o=-5.2!,f=-7.1!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.498 3.609 14.299 1.00 0.00 N ATOM 2 CA ASP A 1 -15.779 2.846 14.266 1.00 0.00 C ATOM 3 C ASP A 1 -15.499 1.346 14.129 1.00 0.00 C ATOM 4 O ASP A 1 -15.048 0.879 13.102 1.00 0.00 O ATOM 5 CB ASP A 1 -16.518 3.367 13.032 1.00 0.00 C ATOM 6 CG ASP A 1 -15.724 3.014 11.773 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.539 3.302 11.744 1.00 0.00 O ATOM 8 OD2 ASP A 1 -16.314 2.461 10.861 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.655 4.532 14.752 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.789 3.074 14.840 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.155 3.754 13.328 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.362 2.978 15.178 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -17.515 2.929 12.980 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.648 4.447 13.102 1.00 0.00 H new ATOM 13 N SER A 2 -15.761 0.588 15.159 1.00 0.00 N ATOM 14 CA SER A 2 -15.508 -0.880 15.088 1.00 0.00 C ATOM 15 C SER A 2 -14.037 -1.146 14.756 1.00 0.00 C ATOM 16 O SER A 2 -13.613 -1.021 13.625 1.00 0.00 O ATOM 17 CB SER A 2 -16.411 -1.382 13.963 1.00 0.00 C ATOM 18 OG SER A 2 -17.042 -2.589 14.373 1.00 0.00 O ATOM 0 H SER A 2 -16.139 0.921 16.046 1.00 0.00 H new ATOM 0 HA SER A 2 -15.716 -1.383 16.032 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.161 -0.630 13.720 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.826 -1.552 13.059 1.00 0.00 H new ATOM 0 HG SER A 2 -17.624 -2.914 13.655 1.00 0.00 H new ATOM 24 N PHE A 3 -13.255 -1.510 15.735 1.00 0.00 N ATOM 25 CA PHE A 3 -11.812 -1.783 15.475 1.00 0.00 C ATOM 26 C PHE A 3 -11.655 -2.641 14.217 1.00 0.00 C ATOM 27 O PHE A 3 -10.698 -2.508 13.479 1.00 0.00 O ATOM 28 CB PHE A 3 -11.322 -2.543 16.709 1.00 0.00 C ATOM 29 CG PHE A 3 -9.973 -2.009 17.123 1.00 0.00 C ATOM 30 CD1 PHE A 3 -9.744 -0.629 17.145 1.00 0.00 C ATOM 31 CD2 PHE A 3 -8.950 -2.894 17.486 1.00 0.00 C ATOM 32 CE1 PHE A 3 -8.493 -0.132 17.529 1.00 0.00 C ATOM 33 CE2 PHE A 3 -7.699 -2.398 17.871 1.00 0.00 C ATOM 34 CZ PHE A 3 -7.470 -1.017 17.892 1.00 0.00 C ATOM 0 H PHE A 3 -13.552 -1.630 16.703 1.00 0.00 H new ATOM 0 HA PHE A 3 -11.242 -0.869 15.309 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -12.036 -2.432 17.525 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.252 -3.608 16.490 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.533 0.053 16.865 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.126 -3.959 17.469 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.317 0.933 17.545 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.911 -3.081 18.152 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.505 -0.634 18.188 1.00 0.00 H new ATOM 44 N TRP A 4 -12.585 -3.521 13.967 1.00 0.00 N ATOM 45 CA TRP A 4 -12.487 -4.386 12.757 1.00 0.00 C ATOM 46 C TRP A 4 -12.191 -3.532 11.519 1.00 0.00 C ATOM 47 O TRP A 4 -12.658 -2.418 11.395 1.00 0.00 O ATOM 48 CB TRP A 4 -13.859 -5.054 12.635 1.00 0.00 C ATOM 49 CG TRP A 4 -14.005 -5.648 11.269 1.00 0.00 C ATOM 50 CD1 TRP A 4 -14.865 -5.211 10.321 1.00 0.00 C ATOM 51 CD2 TRP A 4 -13.287 -6.773 10.685 1.00 0.00 C ATOM 52 NE1 TRP A 4 -14.720 -5.996 9.192 1.00 0.00 N ATOM 53 CE2 TRP A 4 -13.761 -6.972 9.367 1.00 0.00 C ATOM 54 CE3 TRP A 4 -12.282 -7.631 11.165 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -13.254 -7.987 8.553 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -11.771 -8.653 10.350 1.00 0.00 C ATOM 57 CH2 TRP A 4 -12.256 -8.831 9.046 1.00 0.00 C ATOM 0 H TRP A 4 -13.408 -3.679 14.548 1.00 0.00 H new ATOM 0 HA TRP A 4 -11.684 -5.118 12.836 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -13.967 -5.829 13.394 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -14.648 -4.323 12.812 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -15.552 -4.385 10.428 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -15.257 -5.869 8.334 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -11.901 -7.503 12.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -13.631 -8.119 7.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -10.999 -9.307 10.729 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -11.858 -9.619 8.424 1.00 0.00 H new ATOM 68 N ASN A 5 -11.419 -4.050 10.602 1.00 0.00 N ATOM 69 CA ASN A 5 -11.096 -3.272 9.372 1.00 0.00 C ATOM 70 C ASN A 5 -11.390 -4.114 8.127 1.00 0.00 C ATOM 71 O ASN A 5 -10.757 -5.127 7.900 1.00 0.00 O ATOM 72 CB ASN A 5 -9.601 -2.968 9.475 1.00 0.00 C ATOM 73 CG ASN A 5 -9.393 -1.456 9.566 1.00 0.00 C ATOM 74 OD1 ASN A 5 -10.262 -0.689 9.200 1.00 0.00 O ATOM 75 ND2 ASN A 5 -8.270 -0.990 10.039 1.00 0.00 N ATOM 0 H ASN A 5 -10.998 -4.978 10.652 1.00 0.00 H new ATOM 0 HA ASN A 5 -11.690 -2.362 9.289 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.179 -3.457 10.353 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.077 -3.366 8.606 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -8.122 0.017 10.101 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.540 -1.633 10.346 1.00 0.00 H new ATOM 82 N PRO A 6 -12.347 -3.666 7.359 1.00 0.00 N ATOM 83 CA PRO A 6 -12.732 -4.389 6.126 1.00 0.00 C ATOM 84 C PRO A 6 -11.702 -4.141 5.019 1.00 0.00 C ATOM 85 O PRO A 6 -10.573 -3.779 5.278 1.00 0.00 O ATOM 86 CB PRO A 6 -14.083 -3.781 5.763 1.00 0.00 C ATOM 87 CG PRO A 6 -14.082 -2.418 6.381 1.00 0.00 C ATOM 88 CD PRO A 6 -13.149 -2.456 7.566 1.00 0.00 C ATOM 0 HA PRO A 6 -12.780 -5.470 6.257 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -14.210 -3.723 4.682 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.903 -4.387 6.148 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.754 -1.670 5.659 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.088 -2.139 6.694 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.522 -1.566 7.607 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -13.701 -2.501 8.505 1.00 0.00 H new ATOM 96 N ASN A 7 -12.085 -4.335 3.788 1.00 0.00 N ATOM 97 CA ASN A 7 -11.129 -4.113 2.664 1.00 0.00 C ATOM 98 C ASN A 7 -10.522 -2.709 2.753 1.00 0.00 C ATOM 99 O ASN A 7 -9.373 -2.497 2.419 1.00 0.00 O ATOM 100 CB ASN A 7 -11.971 -4.254 1.396 1.00 0.00 C ATOM 101 CG ASN A 7 -11.174 -5.019 0.338 1.00 0.00 C ATOM 102 OD1 ASN A 7 -9.969 -4.888 0.256 1.00 0.00 O ATOM 103 ND2 ASN A 7 -11.800 -5.820 -0.480 1.00 0.00 N ATOM 0 H ASN A 7 -13.019 -4.638 3.510 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.298 -4.818 2.683 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -12.899 -4.781 1.619 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.246 -3.269 1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.278 -6.336 -1.188 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -12.812 -5.930 -0.411 1.00 0.00 H new ATOM 110 N ALA A 8 -11.285 -1.749 3.198 1.00 0.00 N ATOM 111 CA ALA A 8 -10.750 -0.361 3.305 1.00 0.00 C ATOM 112 C ALA A 8 -10.323 0.151 1.928 1.00 0.00 C ATOM 113 O ALA A 8 -10.806 -0.301 0.909 1.00 0.00 O ATOM 114 CB ALA A 8 -9.537 -0.471 4.228 1.00 0.00 C ATOM 0 H ALA A 8 -12.255 -1.865 3.492 1.00 0.00 H new ATOM 0 HA ALA A 8 -11.495 0.336 3.689 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.087 0.513 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.852 -0.855 5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.806 -1.150 3.789 1.00 0.00 H new ATOM 120 N PHE A 9 -9.416 1.087 1.891 1.00 0.00 N ATOM 121 CA PHE A 9 -8.954 1.626 0.582 1.00 0.00 C ATOM 122 C PHE A 9 -8.252 0.529 -0.220 1.00 0.00 C ATOM 123 O PHE A 9 -8.443 -0.649 0.016 1.00 0.00 O ATOM 124 CB PHE A 9 -7.977 2.751 0.937 1.00 0.00 C ATOM 125 CG PHE A 9 -6.657 2.165 1.382 1.00 0.00 C ATOM 126 CD1 PHE A 9 -6.500 1.705 2.695 1.00 0.00 C ATOM 127 CD2 PHE A 9 -5.587 2.087 0.482 1.00 0.00 C ATOM 128 CE1 PHE A 9 -5.276 1.164 3.107 1.00 0.00 C ATOM 129 CE2 PHE A 9 -4.363 1.548 0.894 1.00 0.00 C ATOM 130 CZ PHE A 9 -4.207 1.086 2.206 1.00 0.00 C ATOM 0 H PHE A 9 -8.975 1.502 2.711 1.00 0.00 H new ATOM 0 HA PHE A 9 -9.778 1.987 -0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -7.825 3.398 0.073 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -8.395 3.371 1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.324 1.767 3.391 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.706 2.443 -0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.156 0.807 4.119 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.538 1.488 0.199 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.262 0.669 2.523 1.00 0.00 H new ATOM 140 N GLU A 10 -7.440 0.908 -1.164 1.00 0.00 N ATOM 141 CA GLU A 10 -6.722 -0.109 -1.985 1.00 0.00 C ATOM 142 C GLU A 10 -5.805 -0.952 -1.095 1.00 0.00 C ATOM 143 O GLU A 10 -5.820 -0.837 0.114 1.00 0.00 O ATOM 144 CB GLU A 10 -5.900 0.700 -2.989 1.00 0.00 C ATOM 145 CG GLU A 10 -5.613 -0.156 -4.224 1.00 0.00 C ATOM 146 CD GLU A 10 -6.269 0.480 -5.450 1.00 0.00 C ATOM 147 OE1 GLU A 10 -6.191 1.691 -5.580 1.00 0.00 O ATOM 148 OE2 GLU A 10 -6.841 -0.254 -6.240 1.00 0.00 O ATOM 0 H GLU A 10 -7.241 1.879 -1.405 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.406 -0.798 -2.481 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.442 1.601 -3.276 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.964 1.023 -2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.537 -0.242 -4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.996 -1.166 -4.076 1.00 0.00 H new ATOM 155 N THR A 11 -5.006 -1.799 -1.684 1.00 0.00 N ATOM 156 CA THR A 11 -4.089 -2.648 -0.871 1.00 0.00 C ATOM 157 C THR A 11 -2.632 -2.261 -1.141 1.00 0.00 C ATOM 158 O THR A 11 -2.353 -1.260 -1.770 1.00 0.00 O ATOM 159 CB THR A 11 -4.360 -4.080 -1.335 1.00 0.00 C ATOM 160 OG1 THR A 11 -5.727 -4.206 -1.700 1.00 0.00 O ATOM 161 CG2 THR A 11 -4.040 -5.055 -0.201 1.00 0.00 C ATOM 0 H THR A 11 -4.948 -1.940 -2.693 1.00 0.00 H new ATOM 0 HA THR A 11 -4.255 -2.529 0.200 1.00 0.00 H new ATOM 0 HB THR A 11 -3.731 -4.309 -2.195 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.903 -5.123 -1.999 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.234 -6.075 -0.533 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.991 -4.957 0.078 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.667 -4.829 0.661 1.00 0.00 H new ATOM 169 N ASP A 12 -1.702 -3.047 -0.671 1.00 0.00 N ATOM 170 CA ASP A 12 -0.265 -2.723 -0.903 1.00 0.00 C ATOM 171 C ASP A 12 0.049 -1.313 -0.395 1.00 0.00 C ATOM 172 O ASP A 12 -0.102 -0.339 -1.107 1.00 0.00 O ATOM 173 CB ASP A 12 -0.080 -2.804 -2.419 1.00 0.00 C ATOM 174 CG ASP A 12 1.219 -2.100 -2.818 1.00 0.00 C ATOM 175 OD1 ASP A 12 2.134 -2.087 -2.010 1.00 0.00 O ATOM 176 OD2 ASP A 12 1.277 -1.586 -3.922 1.00 0.00 O ATOM 0 H ASP A 12 -1.875 -3.899 -0.137 1.00 0.00 H new ATOM 0 HA ASP A 12 0.403 -3.404 -0.375 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.053 -3.846 -2.737 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.927 -2.339 -2.924 1.00 0.00 H new ATOM 181 N SER A 13 0.484 -1.195 0.829 1.00 0.00 N ATOM 182 CA SER A 13 0.809 0.153 1.378 1.00 0.00 C ATOM 183 C SER A 13 1.800 0.872 0.460 1.00 0.00 C ATOM 184 O SER A 13 1.430 1.717 -0.330 1.00 0.00 O ATOM 185 CB SER A 13 1.440 -0.115 2.744 1.00 0.00 C ATOM 186 OG SER A 13 2.234 -1.291 2.669 1.00 0.00 O ATOM 0 H SER A 13 0.629 -1.973 1.473 1.00 0.00 H new ATOM 0 HA SER A 13 -0.072 0.790 1.456 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.053 0.734 3.047 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.664 -0.234 3.500 1.00 0.00 H new ATOM 0 HG SER A 13 1.754 -2.037 3.086 1.00 0.00 H new ATOM 192 N ASP A 14 3.056 0.541 0.562 1.00 0.00 N ATOM 193 CA ASP A 14 4.074 1.205 -0.304 1.00 0.00 C ATOM 194 C ASP A 14 5.149 0.200 -0.729 1.00 0.00 C ATOM 195 O ASP A 14 6.305 0.328 -0.378 1.00 0.00 O ATOM 196 CB ASP A 14 4.681 2.303 0.570 1.00 0.00 C ATOM 197 CG ASP A 14 4.069 3.653 0.191 1.00 0.00 C ATOM 198 OD1 ASP A 14 2.979 3.939 0.659 1.00 0.00 O ATOM 199 OD2 ASP A 14 4.699 4.377 -0.561 1.00 0.00 O ATOM 0 H ASP A 14 3.423 -0.159 1.206 1.00 0.00 H new ATOM 0 HA ASP A 14 3.638 1.606 -1.219 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.494 2.090 1.622 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.763 2.332 0.438 1.00 0.00 H new ATOM 204 N LEU A 15 4.778 -0.797 -1.485 1.00 0.00 N ATOM 205 CA LEU A 15 5.781 -1.806 -1.936 1.00 0.00 C ATOM 206 C LEU A 15 6.319 -1.427 -3.319 1.00 0.00 C ATOM 207 O LEU A 15 5.781 -0.557 -3.974 1.00 0.00 O ATOM 208 CB LEU A 15 5.009 -3.126 -2.006 1.00 0.00 C ATOM 209 CG LEU A 15 4.896 -3.729 -0.604 1.00 0.00 C ATOM 210 CD1 LEU A 15 6.290 -3.855 0.012 1.00 0.00 C ATOM 211 CD2 LEU A 15 4.033 -2.820 0.274 1.00 0.00 C ATOM 0 H LEU A 15 3.825 -0.957 -1.810 1.00 0.00 H new ATOM 0 HA LEU A 15 6.638 -1.870 -1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.016 -2.956 -2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.518 -3.822 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 15 4.437 -4.715 -0.670 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.209 -4.284 1.011 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.907 -4.502 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.749 -2.869 0.077 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.952 -3.249 1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.493 -1.834 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.039 -2.729 -0.163 1.00 0.00 H new ATOM 223 N PRO A 16 7.364 -2.099 -3.720 1.00 0.00 N ATOM 224 CA PRO A 16 7.976 -1.832 -5.045 1.00 0.00 C ATOM 225 C PRO A 16 7.040 -2.293 -6.166 1.00 0.00 C ATOM 226 O PRO A 16 5.885 -2.595 -5.938 1.00 0.00 O ATOM 227 CB PRO A 16 9.262 -2.655 -5.019 1.00 0.00 C ATOM 228 CG PRO A 16 9.002 -3.738 -4.022 1.00 0.00 C ATOM 229 CD PRO A 16 8.068 -3.162 -2.992 1.00 0.00 C ATOM 0 HA PRO A 16 8.164 -0.774 -5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.487 -3.068 -6.002 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.116 -2.045 -4.726 1.00 0.00 H new ATOM 0 HG2 PRO A 16 8.557 -4.609 -4.504 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.932 -4.069 -3.559 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.376 -3.914 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 16 8.612 -2.768 -2.134 1.00 0.00 H new ATOM 237 N ALA A 17 7.524 -2.343 -7.377 1.00 0.00 N ATOM 238 CA ALA A 17 6.653 -2.775 -8.509 1.00 0.00 C ATOM 239 C ALA A 17 6.751 -4.288 -8.721 1.00 0.00 C ATOM 240 O ALA A 17 7.818 -4.828 -8.933 1.00 0.00 O ATOM 241 CB ALA A 17 7.193 -2.028 -9.730 1.00 0.00 C ATOM 0 H ALA A 17 8.482 -2.104 -7.632 1.00 0.00 H new ATOM 0 HA ALA A 17 5.602 -2.554 -8.322 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.604 -2.292 -10.608 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.126 -0.954 -9.558 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.234 -2.305 -9.895 1.00 0.00 H new ATOM 247 N GLY A 18 5.641 -4.973 -8.675 1.00 0.00 N ATOM 248 CA GLY A 18 5.661 -6.448 -8.884 1.00 0.00 C ATOM 249 C GLY A 18 5.448 -7.170 -7.552 1.00 0.00 C ATOM 250 O GLY A 18 5.363 -8.377 -7.504 1.00 0.00 O ATOM 0 H GLY A 18 4.719 -4.573 -8.501 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.882 -6.734 -9.590 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.613 -6.748 -9.321 1.00 0.00 H new ATOM 254 N TRP A 19 5.354 -6.447 -6.471 1.00 0.00 N ATOM 255 CA TRP A 19 5.137 -7.110 -5.156 1.00 0.00 C ATOM 256 C TRP A 19 3.746 -6.750 -4.626 1.00 0.00 C ATOM 257 O TRP A 19 3.480 -5.618 -4.272 1.00 0.00 O ATOM 258 CB TRP A 19 6.233 -6.557 -4.246 1.00 0.00 C ATOM 259 CG TRP A 19 7.475 -7.374 -4.417 1.00 0.00 C ATOM 260 CD1 TRP A 19 8.565 -6.992 -5.123 1.00 0.00 C ATOM 261 CD2 TRP A 19 7.772 -8.701 -3.894 1.00 0.00 C ATOM 262 NE1 TRP A 19 9.512 -7.997 -5.062 1.00 0.00 N ATOM 263 CE2 TRP A 19 9.071 -9.072 -4.316 1.00 0.00 C ATOM 264 CE3 TRP A 19 7.049 -9.610 -3.100 1.00 0.00 C ATOM 265 CZ2 TRP A 19 9.632 -10.300 -3.964 1.00 0.00 C ATOM 266 CZ3 TRP A 19 7.611 -10.846 -2.743 1.00 0.00 C ATOM 267 CH2 TRP A 19 8.900 -11.191 -3.175 1.00 0.00 C ATOM 0 H TRP A 19 5.418 -5.429 -6.441 1.00 0.00 H new ATOM 0 HA TRP A 19 5.184 -8.197 -5.217 1.00 0.00 H new ATOM 0 HB2 TRP A 19 6.433 -5.514 -4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.906 -6.583 -3.206 1.00 0.00 H new ATOM 0 HD1 TRP A 19 8.676 -6.055 -5.648 1.00 0.00 H new ATOM 0 HE1 TRP A 19 10.426 -7.950 -5.513 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.055 -9.355 -2.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 10.625 -10.560 -4.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.047 -11.535 -2.132 1.00 0.00 H new ATOM 0 HH2 TRP A 19 9.326 -12.144 -2.898 1.00 0.00 H new ATOM 278 N MET A 20 2.852 -7.700 -4.588 1.00 0.00 N ATOM 279 CA MET A 20 1.471 -7.410 -4.105 1.00 0.00 C ATOM 280 C MET A 20 1.347 -7.651 -2.606 1.00 0.00 C ATOM 281 O MET A 20 2.228 -8.189 -1.964 1.00 0.00 O ATOM 282 CB MET A 20 0.576 -8.388 -4.863 1.00 0.00 C ATOM 283 CG MET A 20 -0.869 -8.257 -4.389 1.00 0.00 C ATOM 284 SD MET A 20 -1.966 -9.096 -5.560 1.00 0.00 S ATOM 285 CE MET A 20 -3.502 -8.872 -4.632 1.00 0.00 C ATOM 0 H MET A 20 3.018 -8.666 -4.871 1.00 0.00 H new ATOM 0 HA MET A 20 1.200 -6.368 -4.277 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.634 -8.191 -5.933 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.926 -9.408 -4.707 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.978 -8.693 -3.396 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.142 -7.205 -4.308 1.00 0.00 H new ATOM 0 HE1 MET A 20 -4.328 -9.323 -5.182 1.00 0.00 H new ATOM 0 HE2 MET A 20 -3.411 -9.350 -3.657 1.00 0.00 H new ATOM 0 HE3 MET A 20 -3.694 -7.807 -4.497 1.00 0.00 H new ATOM 295 N ARG A 21 0.237 -7.262 -2.058 1.00 0.00 N ATOM 296 CA ARG A 21 -0.005 -7.460 -0.600 1.00 0.00 C ATOM 297 C ARG A 21 -1.259 -8.314 -0.399 1.00 0.00 C ATOM 298 O ARG A 21 -2.367 -7.860 -0.606 1.00 0.00 O ATOM 299 CB ARG A 21 -0.214 -6.055 -0.035 1.00 0.00 C ATOM 300 CG ARG A 21 -0.110 -6.097 1.491 1.00 0.00 C ATOM 301 CD ARG A 21 -0.295 -4.687 2.057 1.00 0.00 C ATOM 302 NE ARG A 21 -0.096 -4.834 3.525 1.00 0.00 N ATOM 303 CZ ARG A 21 -0.467 -3.879 4.333 1.00 0.00 C ATOM 304 NH1 ARG A 21 -1.727 -3.555 4.426 1.00 0.00 N ATOM 305 NH2 ARG A 21 0.424 -3.247 5.049 1.00 0.00 N ATOM 0 H ARG A 21 -0.526 -6.809 -2.561 1.00 0.00 H new ATOM 0 HA ARG A 21 0.819 -7.973 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.533 -5.373 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.191 -5.673 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.868 -6.766 1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.860 -6.495 1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.426 -3.991 1.628 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.287 -4.297 1.830 1.00 0.00 H new ATOM 0 HE ARG A 21 0.331 -5.682 3.899 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.423 -4.048 3.867 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.016 -2.808 5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.409 -3.500 4.976 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.134 -2.500 5.681 1.00 0.00 H new ATOM 319 N VAL A 22 -1.100 -9.547 -0.005 1.00 0.00 N ATOM 320 CA VAL A 22 -2.293 -10.418 0.196 1.00 0.00 C ATOM 321 C VAL A 22 -2.527 -10.671 1.684 1.00 0.00 C ATOM 322 O VAL A 22 -1.639 -10.519 2.498 1.00 0.00 O ATOM 323 CB VAL A 22 -1.960 -11.727 -0.515 1.00 0.00 C ATOM 324 CG1 VAL A 22 -3.240 -12.537 -0.721 1.00 0.00 C ATOM 325 CG2 VAL A 22 -1.322 -11.427 -1.875 1.00 0.00 C ATOM 0 H VAL A 22 -0.200 -9.988 0.186 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.200 -9.958 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.261 -12.300 0.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.001 -13.472 -1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.692 -12.755 0.246 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.940 -11.963 -1.328 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.085 -12.363 -2.380 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.019 -10.852 -2.485 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.407 -10.852 -1.729 1.00 0.00 H new ATOM 335 N GLN A 23 -3.717 -11.064 2.039 1.00 0.00 N ATOM 336 CA GLN A 23 -4.021 -11.341 3.471 1.00 0.00 C ATOM 337 C GLN A 23 -4.482 -12.790 3.639 1.00 0.00 C ATOM 338 O GLN A 23 -5.662 -13.069 3.732 1.00 0.00 O ATOM 339 CB GLN A 23 -5.147 -10.372 3.832 1.00 0.00 C ATOM 340 CG GLN A 23 -4.551 -9.095 4.430 1.00 0.00 C ATOM 341 CD GLN A 23 -5.433 -7.900 4.067 1.00 0.00 C ATOM 342 OE1 GLN A 23 -6.321 -7.536 4.813 1.00 0.00 O ATOM 343 NE2 GLN A 23 -5.227 -7.269 2.943 1.00 0.00 N ATOM 0 H GLN A 23 -4.496 -11.206 1.397 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.150 -11.208 4.113 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.732 -10.132 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.827 -10.838 4.546 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.476 -9.189 5.513 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.540 -8.942 4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.482 -7.574 2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.811 -6.471 2.691 1.00 0.00 H new ATOM 352 N ASP A 24 -3.563 -13.716 3.675 1.00 0.00 N ATOM 353 CA ASP A 24 -3.957 -15.144 3.833 1.00 0.00 C ATOM 354 C ASP A 24 -4.433 -15.407 5.263 1.00 0.00 C ATOM 355 O ASP A 24 -4.057 -14.716 6.190 1.00 0.00 O ATOM 356 CB ASP A 24 -2.690 -15.940 3.534 1.00 0.00 C ATOM 357 CG ASP A 24 -2.936 -16.861 2.337 1.00 0.00 C ATOM 358 OD1 ASP A 24 -3.701 -16.477 1.467 1.00 0.00 O ATOM 359 OD2 ASP A 24 -2.354 -17.932 2.310 1.00 0.00 O ATOM 0 H ASP A 24 -2.560 -13.546 3.602 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.777 -15.421 3.171 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.864 -15.262 3.321 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.403 -16.528 4.406 1.00 0.00 H new ATOM 364 N THR A 25 -5.259 -16.399 5.451 1.00 0.00 N ATOM 365 CA THR A 25 -5.759 -16.703 6.821 1.00 0.00 C ATOM 366 C THR A 25 -4.600 -16.681 7.824 1.00 0.00 C ATOM 367 O THR A 25 -4.783 -16.402 8.992 1.00 0.00 O ATOM 368 CB THR A 25 -6.358 -18.106 6.721 1.00 0.00 C ATOM 369 OG1 THR A 25 -5.342 -19.026 6.344 1.00 0.00 O ATOM 370 CG2 THR A 25 -7.469 -18.113 5.671 1.00 0.00 C ATOM 0 H THR A 25 -5.609 -17.012 4.715 1.00 0.00 H new ATOM 0 HA THR A 25 -6.490 -15.972 7.167 1.00 0.00 H new ATOM 0 HB THR A 25 -6.772 -18.396 7.687 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.723 -19.927 6.281 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.896 -19.113 5.600 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.247 -17.406 5.960 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.057 -17.825 4.704 1.00 0.00 H new ATOM 378 N SER A 26 -3.410 -16.973 7.374 1.00 0.00 N ATOM 379 CA SER A 26 -2.241 -16.968 8.301 1.00 0.00 C ATOM 380 C SER A 26 -1.822 -15.531 8.617 1.00 0.00 C ATOM 381 O SER A 26 -1.526 -15.193 9.746 1.00 0.00 O ATOM 382 CB SER A 26 -1.132 -17.695 7.543 1.00 0.00 C ATOM 383 OG SER A 26 -0.921 -18.972 8.133 1.00 0.00 O ATOM 0 H SER A 26 -3.196 -17.214 6.406 1.00 0.00 H new ATOM 0 HA SER A 26 -2.467 -17.449 9.253 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.405 -17.807 6.494 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.212 -17.111 7.572 1.00 0.00 H new ATOM 0 HG SER A 26 -0.211 -19.443 7.649 1.00 0.00 H new ATOM 389 N GLY A 27 -1.795 -14.685 7.627 1.00 0.00 N ATOM 390 CA GLY A 27 -1.395 -13.270 7.866 1.00 0.00 C ATOM 391 C GLY A 27 -1.255 -12.546 6.525 1.00 0.00 C ATOM 392 O GLY A 27 -1.521 -13.104 5.478 1.00 0.00 O ATOM 0 H GLY A 27 -2.033 -14.912 6.661 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.140 -12.770 8.485 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.452 -13.235 8.411 1.00 0.00 H new ATOM 396 N THR A 28 -0.840 -11.309 6.547 1.00 0.00 N ATOM 397 CA THR A 28 -0.685 -10.554 5.270 1.00 0.00 C ATOM 398 C THR A 28 0.753 -10.668 4.760 1.00 0.00 C ATOM 399 O THR A 28 1.680 -10.180 5.375 1.00 0.00 O ATOM 400 CB THR A 28 -1.020 -9.104 5.622 1.00 0.00 C ATOM 401 OG1 THR A 28 -2.351 -9.034 6.116 1.00 0.00 O ATOM 402 CG2 THR A 28 -0.891 -8.231 4.374 1.00 0.00 C ATOM 0 H THR A 28 -0.602 -10.789 7.392 1.00 0.00 H new ATOM 0 HA THR A 28 -1.331 -10.939 4.481 1.00 0.00 H new ATOM 0 HB THR A 28 -0.329 -8.746 6.385 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.685 -8.117 6.029 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.130 -7.198 4.626 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.130 -8.285 3.996 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.581 -8.586 3.608 1.00 0.00 H new ATOM 410 N TYR A 29 0.947 -11.311 3.640 1.00 0.00 N ATOM 411 CA TYR A 29 2.328 -11.456 3.096 1.00 0.00 C ATOM 412 C TYR A 29 2.463 -10.700 1.771 1.00 0.00 C ATOM 413 O TYR A 29 1.727 -9.771 1.497 1.00 0.00 O ATOM 414 CB TYR A 29 2.516 -12.958 2.884 1.00 0.00 C ATOM 415 CG TYR A 29 1.567 -13.445 1.817 1.00 0.00 C ATOM 416 CD1 TYR A 29 0.261 -13.815 2.156 1.00 0.00 C ATOM 417 CD2 TYR A 29 1.995 -13.528 0.488 1.00 0.00 C ATOM 418 CE1 TYR A 29 -0.618 -14.269 1.166 1.00 0.00 C ATOM 419 CE2 TYR A 29 1.117 -13.981 -0.505 1.00 0.00 C ATOM 420 CZ TYR A 29 -0.189 -14.351 -0.165 1.00 0.00 C ATOM 421 OH TYR A 29 -1.055 -14.798 -1.142 1.00 0.00 O ATOM 0 H TYR A 29 0.211 -11.741 3.080 1.00 0.00 H new ATOM 0 HA TYR A 29 3.080 -11.044 3.769 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.545 -13.168 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.334 -13.492 3.817 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.069 -13.750 3.182 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.003 -13.243 0.227 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.626 -14.556 1.428 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.447 -14.045 -1.531 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.600 -14.793 -2.010 1.00 0.00 H new ATOM 431 N TYR A 30 3.398 -11.089 0.948 1.00 0.00 N ATOM 432 CA TYR A 30 3.584 -10.391 -0.359 1.00 0.00 C ATOM 433 C TYR A 30 3.685 -11.408 -1.500 1.00 0.00 C ATOM 434 O TYR A 30 4.191 -12.499 -1.328 1.00 0.00 O ATOM 435 CB TYR A 30 4.895 -9.620 -0.211 1.00 0.00 C ATOM 436 CG TYR A 30 4.739 -8.560 0.852 1.00 0.00 C ATOM 437 CD1 TYR A 30 4.178 -7.320 0.524 1.00 0.00 C ATOM 438 CD2 TYR A 30 5.156 -8.817 2.162 1.00 0.00 C ATOM 439 CE1 TYR A 30 4.035 -6.336 1.509 1.00 0.00 C ATOM 440 CE2 TYR A 30 5.012 -7.832 3.148 1.00 0.00 C ATOM 441 CZ TYR A 30 4.451 -6.592 2.821 1.00 0.00 C ATOM 442 OH TYR A 30 4.310 -5.622 3.791 1.00 0.00 O ATOM 0 H TYR A 30 4.042 -11.860 1.123 1.00 0.00 H new ATOM 0 HA TYR A 30 2.747 -9.735 -0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 30 5.702 -10.302 0.056 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.168 -9.160 -1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.856 -7.123 -0.488 1.00 0.00 H new ATOM 0 HD2 TYR A 30 5.589 -9.774 2.413 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.603 -5.379 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.334 -8.029 4.160 1.00 0.00 H new ATOM 0 HH TYR A 30 4.647 -5.963 4.646 1.00 0.00 H new ATOM 452 N TRP A 31 3.206 -11.059 -2.664 1.00 0.00 N ATOM 453 CA TRP A 31 3.275 -12.008 -3.813 1.00 0.00 C ATOM 454 C TRP A 31 4.178 -11.449 -4.916 1.00 0.00 C ATOM 455 O TRP A 31 3.925 -10.396 -5.466 1.00 0.00 O ATOM 456 CB TRP A 31 1.837 -12.124 -4.317 1.00 0.00 C ATOM 457 CG TRP A 31 1.820 -12.882 -5.605 1.00 0.00 C ATOM 458 CD1 TRP A 31 2.838 -13.638 -6.075 1.00 0.00 C ATOM 459 CD2 TRP A 31 0.755 -12.968 -6.596 1.00 0.00 C ATOM 460 NE1 TRP A 31 2.466 -14.183 -7.291 1.00 0.00 N ATOM 461 CE2 TRP A 31 1.190 -13.799 -7.655 1.00 0.00 C ATOM 462 CE3 TRP A 31 -0.534 -12.410 -6.678 1.00 0.00 C ATOM 463 CZ2 TRP A 31 0.376 -14.067 -8.756 1.00 0.00 C ATOM 464 CZ3 TRP A 31 -1.356 -12.680 -7.785 1.00 0.00 C ATOM 465 CH2 TRP A 31 -0.901 -13.505 -8.822 1.00 0.00 C ATOM 0 H TRP A 31 2.771 -10.160 -2.869 1.00 0.00 H new ATOM 0 HA TRP A 31 3.690 -12.973 -3.521 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.220 -12.632 -3.576 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.410 -11.132 -4.461 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.786 -13.791 -5.582 1.00 0.00 H new ATOM 0 HE1 TRP A 31 3.061 -14.794 -7.850 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.894 -11.770 -5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.731 -14.705 -9.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -2.345 -12.249 -7.837 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.537 -13.706 -9.671 1.00 0.00 H new ATOM 476 N HIS A 32 5.225 -12.147 -5.251 1.00 0.00 N ATOM 477 CA HIS A 32 6.136 -11.655 -6.323 1.00 0.00 C ATOM 478 C HIS A 32 5.494 -11.891 -7.696 1.00 0.00 C ATOM 479 O HIS A 32 5.748 -12.877 -8.360 1.00 0.00 O ATOM 480 CB HIS A 32 7.417 -12.471 -6.158 1.00 0.00 C ATOM 481 CG HIS A 32 8.556 -11.738 -6.803 1.00 0.00 C ATOM 482 ND1 HIS A 32 9.820 -11.680 -6.236 1.00 0.00 N ATOM 483 CD2 HIS A 32 8.635 -11.021 -7.969 1.00 0.00 C ATOM 484 CE1 HIS A 32 10.597 -10.949 -7.056 1.00 0.00 C ATOM 485 NE2 HIS A 32 9.924 -10.521 -8.128 1.00 0.00 N ATOM 0 H HIS A 32 5.491 -13.037 -4.830 1.00 0.00 H new ATOM 0 HA HIS A 32 6.337 -10.586 -6.252 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.625 -12.633 -5.100 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.297 -13.454 -6.613 1.00 0.00 H new ATOM 0 HD1 HIS A 32 10.108 -12.112 -5.358 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.819 -10.867 -8.660 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.639 -10.734 -6.870 1.00 0.00 H new ATOM 493 N ILE A 33 4.642 -10.990 -8.103 1.00 0.00 N ATOM 494 CA ILE A 33 3.933 -11.125 -9.411 1.00 0.00 C ATOM 495 C ILE A 33 4.897 -11.357 -10.590 1.00 0.00 C ATOM 496 O ILE A 33 4.685 -12.255 -11.379 1.00 0.00 O ATOM 497 CB ILE A 33 3.189 -9.795 -9.579 1.00 0.00 C ATOM 498 CG1 ILE A 33 1.956 -9.787 -8.665 1.00 0.00 C ATOM 499 CG2 ILE A 33 2.742 -9.634 -11.033 1.00 0.00 C ATOM 500 CD1 ILE A 33 1.133 -8.523 -8.923 1.00 0.00 C ATOM 0 H ILE A 33 4.402 -10.150 -7.576 1.00 0.00 H new ATOM 0 HA ILE A 33 3.272 -11.992 -9.412 1.00 0.00 H new ATOM 0 HB ILE A 33 3.852 -8.972 -9.312 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.348 -10.673 -8.850 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.265 -9.825 -7.620 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.214 -8.688 -11.149 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.615 -9.644 -11.685 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.078 -10.455 -11.303 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.258 -8.520 -8.273 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.742 -7.643 -8.716 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.811 -8.504 -9.964 1.00 0.00 H new ATOM 512 N PRO A 34 5.907 -10.530 -10.699 1.00 0.00 N ATOM 513 CA PRO A 34 6.864 -10.661 -11.830 1.00 0.00 C ATOM 514 C PRO A 34 7.709 -11.935 -11.710 1.00 0.00 C ATOM 515 O PRO A 34 8.384 -12.325 -12.642 1.00 0.00 O ATOM 516 CB PRO A 34 7.726 -9.407 -11.720 1.00 0.00 C ATOM 517 CG PRO A 34 7.626 -8.994 -10.287 1.00 0.00 C ATOM 518 CD PRO A 34 6.263 -9.421 -9.805 1.00 0.00 C ATOM 0 HA PRO A 34 6.363 -10.745 -12.795 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.759 -9.612 -12.001 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.366 -8.621 -12.384 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.411 -9.464 -9.694 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.752 -7.916 -10.186 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.289 -9.740 -8.763 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.542 -8.606 -9.871 1.00 0.00 H new ATOM 526 N THR A 35 7.676 -12.593 -10.586 1.00 0.00 N ATOM 527 CA THR A 35 8.479 -13.842 -10.441 1.00 0.00 C ATOM 528 C THR A 35 7.570 -15.031 -10.122 1.00 0.00 C ATOM 529 O THR A 35 7.324 -15.880 -10.956 1.00 0.00 O ATOM 530 CB THR A 35 9.433 -13.576 -9.286 1.00 0.00 C ATOM 531 OG1 THR A 35 10.231 -12.439 -9.582 1.00 0.00 O ATOM 532 CG2 THR A 35 10.331 -14.795 -9.071 1.00 0.00 C ATOM 0 H THR A 35 7.133 -12.324 -9.766 1.00 0.00 H new ATOM 0 HA THR A 35 9.012 -14.090 -11.359 1.00 0.00 H new ATOM 0 HB THR A 35 8.860 -13.388 -8.378 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.963 -11.692 -9.007 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.014 -14.603 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.715 -15.664 -8.839 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.905 -14.988 -9.977 1.00 0.00 H new ATOM 540 N GLY A 36 7.074 -15.098 -8.918 1.00 0.00 N ATOM 541 CA GLY A 36 6.186 -16.231 -8.536 1.00 0.00 C ATOM 542 C GLY A 36 6.472 -16.625 -7.086 1.00 0.00 C ATOM 543 O GLY A 36 5.688 -17.293 -6.444 1.00 0.00 O ATOM 0 H GLY A 36 7.246 -14.415 -8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.141 -15.944 -8.648 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.356 -17.081 -9.197 1.00 0.00 H new ATOM 547 N THR A 37 7.595 -16.206 -6.567 1.00 0.00 N ATOM 548 CA THR A 37 7.942 -16.546 -5.158 1.00 0.00 C ATOM 549 C THR A 37 7.106 -15.704 -4.193 1.00 0.00 C ATOM 550 O THR A 37 6.559 -14.687 -4.560 1.00 0.00 O ATOM 551 CB THR A 37 9.421 -16.191 -5.023 1.00 0.00 C ATOM 552 OG1 THR A 37 10.125 -16.650 -6.168 1.00 0.00 O ATOM 553 CG2 THR A 37 9.995 -16.848 -3.769 1.00 0.00 C ATOM 0 H THR A 37 8.288 -15.642 -7.059 1.00 0.00 H new ATOM 0 HA THR A 37 7.746 -17.592 -4.924 1.00 0.00 H new ATOM 0 HB THR A 37 9.528 -15.109 -4.942 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.074 -16.421 -6.082 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.051 -16.593 -3.675 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.456 -16.490 -2.892 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.889 -17.930 -3.844 1.00 0.00 H new ATOM 561 N THR A 38 7.009 -16.117 -2.960 1.00 0.00 N ATOM 562 CA THR A 38 6.213 -15.333 -1.971 1.00 0.00 C ATOM 563 C THR A 38 7.104 -14.901 -0.803 1.00 0.00 C ATOM 564 O THR A 38 8.230 -15.339 -0.676 1.00 0.00 O ATOM 565 CB THR A 38 5.114 -16.286 -1.492 1.00 0.00 C ATOM 566 OG1 THR A 38 5.412 -17.608 -1.917 1.00 0.00 O ATOM 567 CG2 THR A 38 3.769 -15.850 -2.076 1.00 0.00 C ATOM 0 H THR A 38 7.446 -16.963 -2.593 1.00 0.00 H new ATOM 0 HA THR A 38 5.795 -14.424 -2.404 1.00 0.00 H new ATOM 0 HB THR A 38 5.061 -16.260 -0.404 1.00 0.00 H new ATOM 0 HG1 THR A 38 4.709 -18.217 -1.608 1.00 0.00 H new ATOM 0 HG21 THR A 38 2.987 -16.529 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.540 -14.837 -1.745 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.820 -15.873 -3.165 1.00 0.00 H new ATOM 575 N GLN A 39 6.611 -14.047 0.052 1.00 0.00 N ATOM 576 CA GLN A 39 7.436 -13.592 1.210 1.00 0.00 C ATOM 577 C GLN A 39 6.539 -13.306 2.418 1.00 0.00 C ATOM 578 O GLN A 39 5.490 -13.897 2.576 1.00 0.00 O ATOM 579 CB GLN A 39 8.119 -12.312 0.730 1.00 0.00 C ATOM 580 CG GLN A 39 9.009 -12.629 -0.473 1.00 0.00 C ATOM 581 CD GLN A 39 10.050 -11.521 -0.644 1.00 0.00 C ATOM 582 OE1 GLN A 39 9.719 -10.353 -0.627 1.00 0.00 O ATOM 583 NE2 GLN A 39 11.304 -11.840 -0.811 1.00 0.00 N ATOM 0 H GLN A 39 5.675 -13.645 0.000 1.00 0.00 H new ATOM 0 HA GLN A 39 8.159 -14.344 1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.370 -11.568 0.456 1.00 0.00 H new ATOM 0 HB3 GLN A 39 8.716 -11.882 1.534 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.505 -13.589 -0.329 1.00 0.00 H new ATOM 0 HG3 GLN A 39 8.403 -12.715 -1.375 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.583 -12.821 -0.825 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.005 -11.108 -0.927 1.00 0.00 H new ATOM 592 N TRP A 40 6.943 -12.405 3.272 1.00 0.00 N ATOM 593 CA TRP A 40 6.112 -12.084 4.468 1.00 0.00 C ATOM 594 C TRP A 40 6.287 -10.612 4.853 1.00 0.00 C ATOM 595 O TRP A 40 5.337 -9.928 5.180 1.00 0.00 O ATOM 596 CB TRP A 40 6.640 -12.995 5.576 1.00 0.00 C ATOM 597 CG TRP A 40 6.075 -14.368 5.408 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.776 -15.454 5.007 1.00 0.00 C ATOM 599 CD2 TRP A 40 4.708 -14.824 5.630 1.00 0.00 C ATOM 600 NE1 TRP A 40 5.928 -16.545 4.969 1.00 0.00 N ATOM 601 CE2 TRP A 40 4.642 -16.208 5.344 1.00 0.00 C ATOM 602 CE3 TRP A 40 3.531 -14.177 6.047 1.00 0.00 C ATOM 603 CZ2 TRP A 40 3.451 -16.926 5.469 1.00 0.00 C ATOM 604 CZ3 TRP A 40 2.330 -14.895 6.173 1.00 0.00 C ATOM 605 CH2 TRP A 40 2.291 -16.266 5.884 1.00 0.00 C ATOM 0 H TRP A 40 7.812 -11.877 3.193 1.00 0.00 H new ATOM 0 HA TRP A 40 5.049 -12.241 4.286 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.729 -13.032 5.542 1.00 0.00 H new ATOM 0 HB3 TRP A 40 6.365 -12.595 6.552 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.827 -15.466 4.757 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.217 -17.485 4.697 1.00 0.00 H new ATOM 0 HE3 TRP A 40 3.551 -13.121 6.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.426 -17.983 5.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 1.432 -14.388 6.494 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.365 -16.812 5.982 1.00 0.00 H new ATOM 616 N GLU A 41 7.495 -10.120 4.818 1.00 0.00 N ATOM 617 CA GLU A 41 7.729 -8.693 5.183 1.00 0.00 C ATOM 618 C GLU A 41 7.825 -7.833 3.920 1.00 0.00 C ATOM 619 O GLU A 41 7.938 -8.345 2.825 1.00 0.00 O ATOM 620 CB GLU A 41 9.061 -8.689 5.934 1.00 0.00 C ATOM 621 CG GLU A 41 8.833 -9.130 7.380 1.00 0.00 C ATOM 622 CD GLU A 41 9.261 -8.009 8.330 1.00 0.00 C ATOM 623 OE1 GLU A 41 10.452 -7.764 8.426 1.00 0.00 O ATOM 624 OE2 GLU A 41 8.391 -7.414 8.943 1.00 0.00 O ATOM 0 H GLU A 41 8.330 -10.643 4.553 1.00 0.00 H new ATOM 0 HA GLU A 41 6.919 -8.284 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.768 -9.359 5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.500 -7.692 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.782 -9.372 7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.403 -10.035 7.589 1.00 0.00 H new ATOM 631 N PRO A 42 7.774 -6.545 4.122 1.00 0.00 N ATOM 632 CA PRO A 42 7.855 -5.592 2.989 1.00 0.00 C ATOM 633 C PRO A 42 9.285 -5.533 2.442 1.00 0.00 C ATOM 634 O PRO A 42 10.189 -5.080 3.115 1.00 0.00 O ATOM 635 CB PRO A 42 7.460 -4.257 3.616 1.00 0.00 C ATOM 636 CG PRO A 42 7.782 -4.402 5.070 1.00 0.00 C ATOM 637 CD PRO A 42 7.637 -5.863 5.412 1.00 0.00 C ATOM 0 HA PRO A 42 7.218 -5.869 2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.014 -3.432 3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.401 -4.048 3.465 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.795 -4.057 5.277 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.109 -3.796 5.676 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.403 -6.186 6.117 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.671 -6.071 5.873 1.00 0.00 H new ATOM 645 N PRO A 43 9.440 -5.997 1.232 1.00 0.00 N ATOM 646 CA PRO A 43 10.774 -5.998 0.583 1.00 0.00 C ATOM 647 C PRO A 43 11.173 -4.573 0.185 1.00 0.00 C ATOM 648 O PRO A 43 11.757 -3.844 0.962 1.00 0.00 O ATOM 649 CB PRO A 43 10.571 -6.874 -0.650 1.00 0.00 C ATOM 650 CG PRO A 43 9.107 -6.789 -0.948 1.00 0.00 C ATOM 651 CD PRO A 43 8.401 -6.558 0.363 1.00 0.00 C ATOM 0 HA PRO A 43 11.569 -6.365 1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.166 -6.517 -1.490 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.876 -7.903 -0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.902 -5.976 -1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.756 -7.707 -1.418 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.562 -5.871 0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.000 -7.486 0.769 1.00 0.00 H new ATOM 659 N GLY A 44 10.860 -4.169 -1.017 1.00 0.00 N ATOM 660 CA GLY A 44 11.223 -2.791 -1.458 1.00 0.00 C ATOM 661 C GLY A 44 12.651 -2.471 -1.019 1.00 0.00 C ATOM 662 O GLY A 44 12.879 -1.606 -0.197 1.00 0.00 O ATOM 0 H GLY A 44 10.370 -4.732 -1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 44 11.139 -2.711 -2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.530 -2.067 -1.030 1.00 0.00 H new ATOM 666 N ARG A 45 13.617 -3.163 -1.560 1.00 0.00 N ATOM 667 CA ARG A 45 15.032 -2.897 -1.171 1.00 0.00 C ATOM 668 C ARG A 45 15.331 -1.398 -1.256 1.00 0.00 C ATOM 669 O ARG A 45 15.212 -0.677 -0.286 1.00 0.00 O ATOM 670 CB ARG A 45 15.872 -3.673 -2.187 1.00 0.00 C ATOM 671 CG ARG A 45 16.013 -5.125 -1.728 1.00 0.00 C ATOM 672 CD ARG A 45 17.458 -5.587 -1.934 1.00 0.00 C ATOM 673 NE ARG A 45 17.960 -5.898 -0.566 1.00 0.00 N ATOM 674 CZ ARG A 45 18.564 -7.031 -0.335 1.00 0.00 C ATOM 675 NH1 ARG A 45 19.546 -7.415 -1.103 1.00 0.00 N ATOM 676 NH2 ARG A 45 18.186 -7.779 0.665 1.00 0.00 N ATOM 0 H ARG A 45 13.488 -3.900 -2.253 1.00 0.00 H new ATOM 0 HA ARG A 45 15.245 -3.204 -0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 45 15.401 -3.635 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 45 16.856 -3.215 -2.287 1.00 0.00 H new ATOM 0 HG2 ARG A 45 15.738 -5.214 -0.677 1.00 0.00 H new ATOM 0 HG3 ARG A 45 15.332 -5.763 -2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 45 17.504 -6.463 -2.580 1.00 0.00 H new ATOM 0 HD3 ARG A 45 18.058 -4.810 -2.408 1.00 0.00 H new ATOM 0 HE ARG A 45 17.831 -5.225 0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 45 19.842 -6.829 -1.884 1.00 0.00 H new ATOM 0 HH12 ARG A 45 20.018 -8.301 -0.922 1.00 0.00 H new ATOM 0 HH21 ARG A 45 17.419 -7.478 1.266 1.00 0.00 H new ATOM 0 HH22 ARG A 45 18.658 -8.665 0.846 1.00 0.00 H new ATOM 690 N ALA A 46 15.716 -0.927 -2.409 1.00 0.00 N ATOM 691 CA ALA A 46 16.022 0.525 -2.557 1.00 0.00 C ATOM 692 C ALA A 46 16.287 0.862 -4.026 1.00 0.00 C ATOM 693 O ALA A 46 16.072 0.052 -4.906 1.00 0.00 O ATOM 694 CB ALA A 46 17.280 0.753 -1.719 1.00 0.00 C ATOM 0 H ALA A 46 15.832 -1.484 -3.256 1.00 0.00 H new ATOM 0 HA ALA A 46 15.196 1.156 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 46 17.570 1.802 -1.777 1.00 0.00 H new ATOM 0 HB2 ALA A 46 17.078 0.489 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 46 18.089 0.131 -2.101 1.00 0.00 H new ATOM 700 N SER A 47 16.753 2.050 -4.299 1.00 0.00 N ATOM 701 CA SER A 47 17.030 2.434 -5.713 1.00 0.00 C ATOM 702 C SER A 47 18.219 3.397 -5.777 1.00 0.00 C ATOM 703 O SER A 47 18.044 4.599 -5.841 1.00 0.00 O ATOM 704 CB SER A 47 15.755 3.124 -6.193 1.00 0.00 C ATOM 705 OG SER A 47 15.466 2.701 -7.520 1.00 0.00 O ATOM 0 H SER A 47 16.954 2.771 -3.606 1.00 0.00 H new ATOM 0 HA SER A 47 17.285 1.574 -6.332 1.00 0.00 H new ATOM 0 HB2 SER A 47 14.924 2.880 -5.531 1.00 0.00 H new ATOM 0 HB3 SER A 47 15.879 4.206 -6.162 1.00 0.00 H new ATOM 0 HG SER A 47 14.647 3.140 -7.832 1.00 0.00 H new ATOM 711 N PRO A 48 19.393 2.830 -5.759 1.00 0.00 N ATOM 712 CA PRO A 48 20.633 3.642 -5.817 1.00 0.00 C ATOM 713 C PRO A 48 20.842 4.198 -7.229 1.00 0.00 C ATOM 714 O PRO A 48 20.067 3.940 -8.129 1.00 0.00 O ATOM 715 CB PRO A 48 21.730 2.644 -5.458 1.00 0.00 C ATOM 716 CG PRO A 48 21.172 1.304 -5.821 1.00 0.00 C ATOM 717 CD PRO A 48 19.673 1.393 -5.682 1.00 0.00 C ATOM 0 HA PRO A 48 20.613 4.505 -5.151 1.00 0.00 H new ATOM 0 HB2 PRO A 48 22.647 2.851 -6.009 1.00 0.00 H new ATOM 0 HB3 PRO A 48 21.977 2.694 -4.398 1.00 0.00 H new ATOM 0 HG2 PRO A 48 21.449 1.035 -6.841 1.00 0.00 H new ATOM 0 HG3 PRO A 48 21.574 0.530 -5.167 1.00 0.00 H new ATOM 0 HD2 PRO A 48 19.166 0.845 -6.476 1.00 0.00 H new ATOM 0 HD3 PRO A 48 19.334 0.971 -4.736 1.00 0.00 H new ATOM 725 N SER A 49 21.884 4.957 -7.428 1.00 0.00 N ATOM 726 CA SER A 49 22.145 5.528 -8.781 1.00 0.00 C ATOM 727 C SER A 49 23.650 5.549 -9.062 1.00 0.00 C ATOM 728 O SER A 49 24.201 6.550 -9.473 1.00 0.00 O ATOM 729 CB SER A 49 21.590 6.950 -8.725 1.00 0.00 C ATOM 730 OG SER A 49 21.035 7.288 -9.990 1.00 0.00 O ATOM 0 H SER A 49 22.567 5.207 -6.713 1.00 0.00 H new ATOM 0 HA SER A 49 21.681 4.942 -9.574 1.00 0.00 H new ATOM 0 HB2 SER A 49 20.828 7.025 -7.949 1.00 0.00 H new ATOM 0 HB3 SER A 49 22.382 7.652 -8.463 1.00 0.00 H new ATOM 0 HG SER A 49 20.677 8.199 -9.957 1.00 0.00 H new ATOM 736 N GLN A 50 24.319 4.449 -8.841 1.00 0.00 N ATOM 737 CA GLN A 50 25.787 4.407 -9.093 1.00 0.00 C ATOM 738 C GLN A 50 26.119 3.307 -10.106 1.00 0.00 C ATOM 739 O GLN A 50 25.787 2.163 -9.840 1.00 0.00 O ATOM 740 CB GLN A 50 26.412 4.090 -7.734 1.00 0.00 C ATOM 741 CG GLN A 50 27.928 4.280 -7.811 1.00 0.00 C ATOM 742 CD GLN A 50 28.578 3.726 -6.540 1.00 0.00 C ATOM 743 OE1 GLN A 50 28.493 2.545 -6.266 1.00 0.00 O ATOM 744 NE2 GLN A 50 29.227 4.534 -5.748 1.00 0.00 N ATOM 745 OXT GLN A 50 26.699 3.628 -11.130 1.00 0.00 O ATOM 0 H GLN A 50 23.912 3.579 -8.497 1.00 0.00 H new ATOM 0 HA GLN A 50 26.162 5.343 -9.507 1.00 0.00 H new ATOM 0 HB2 GLN A 50 25.992 4.742 -6.968 1.00 0.00 H new ATOM 0 HB3 GLN A 50 26.178 3.066 -7.444 1.00 0.00 H new ATOM 0 HG2 GLN A 50 28.325 3.768 -8.688 1.00 0.00 H new ATOM 0 HG3 GLN A 50 28.167 5.337 -7.923 1.00 0.00 H new ATOM 0 HE21 GLN A 50 29.298 5.525 -5.978 1.00 0.00 H new ATOM 0 HE22 GLN A 50 29.663 4.175 -4.899 1.00 0.00 H new TER 754 GLN A 50