USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 265 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -153:sc= -0.117 (180deg=-0.696) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0358 F(o=-0.7,f=-0.036) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 17 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.7!) USER MOD Single : A 18 HIS : no HD1:sc=-0.00506 X(o=-0.0051,f=-0.35) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= -0.0135 (180deg=-0.173) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc=-0.00817 (180deg=-0.144) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 4.013 3.525 -5.795 1.00 0.00 N ATOM 11 CA PHE A 2 2.893 3.958 -4.968 1.00 0.00 C ATOM 12 C PHE A 2 3.371 4.391 -3.585 1.00 0.00 C ATOM 13 O PHE A 2 2.703 4.148 -2.581 1.00 0.00 O ATOM 14 CB PHE A 2 1.865 2.833 -4.835 1.00 0.00 C ATOM 15 CG PHE A 2 1.210 2.461 -6.135 1.00 0.00 C ATOM 16 CD1 PHE A 2 1.847 1.616 -7.029 1.00 0.00 C ATOM 17 CD2 PHE A 2 -0.043 2.955 -6.461 1.00 0.00 C ATOM 18 CE1 PHE A 2 1.246 1.271 -8.225 1.00 0.00 C ATOM 19 CE2 PHE A 2 -0.649 2.614 -7.655 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.003 1.770 -8.538 1.00 0.00 C ATOM 0 HA PHE A 2 2.425 4.814 -5.455 1.00 0.00 H new ATOM 0 HB2 PHE A 2 2.354 1.952 -4.419 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.096 3.136 -4.124 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.824 1.223 -6.789 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.552 3.614 -5.774 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.753 0.612 -8.914 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.626 3.006 -7.898 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.474 1.501 -9.472 1.00 0.00 H new ATOM 30 N GLY A 3 4.534 5.034 -3.542 1.00 0.00 N ATOM 31 CA GLY A 3 5.082 5.490 -2.278 1.00 0.00 C ATOM 32 C GLY A 3 5.960 4.448 -1.607 1.00 0.00 C ATOM 33 O GLY A 3 6.579 4.721 -0.578 1.00 0.00 O ATOM 0 H GLY A 3 5.106 5.247 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.665 6.396 -2.445 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.265 5.756 -1.608 1.00 0.00 H new ATOM 37 N CYS A 4 6.016 3.252 -2.186 1.00 0.00 N ATOM 38 CA CYS A 4 6.824 2.173 -1.631 1.00 0.00 C ATOM 39 C CYS A 4 8.149 2.046 -2.379 1.00 0.00 C ATOM 40 O CYS A 4 8.182 1.618 -3.533 1.00 0.00 O ATOM 41 CB CYS A 4 6.056 0.850 -1.696 1.00 0.00 C ATOM 42 SG CYS A 4 5.923 -0.014 -0.098 1.00 0.00 S ATOM 0 H CYS A 4 5.512 3.007 -3.038 1.00 0.00 H new ATOM 0 HA CYS A 4 7.039 2.409 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.053 1.043 -2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.548 0.192 -2.413 1.00 0.00 H new ATOM 47 N ASN A 5 9.236 2.421 -1.715 1.00 0.00 N ATOM 48 CA ASN A 5 10.562 2.349 -2.317 1.00 0.00 C ATOM 49 C ASN A 5 11.285 1.074 -1.891 1.00 0.00 C ATOM 50 O ASN A 5 12.499 1.077 -1.685 1.00 0.00 O ATOM 51 CB ASN A 5 11.390 3.574 -1.925 1.00 0.00 C ATOM 52 CG ASN A 5 11.197 4.733 -2.883 1.00 0.00 C ATOM 53 OD1 ASN A 5 11.717 4.725 -3.999 1.00 0.00 O ATOM 54 ND2 ASN A 5 10.447 5.740 -2.450 1.00 0.00 N ATOM 0 H ASN A 5 9.225 2.778 -0.760 1.00 0.00 H new ATOM 0 HA ASN A 5 10.441 2.332 -3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 5 11.114 3.888 -0.918 1.00 0.00 H new ATOM 0 HB3 ASN A 5 12.445 3.302 -1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.283 6.548 -3.050 1.00 0.00 H new ATOM 0 HD22 ASN A 5 10.035 5.705 -1.517 1.00 0.00 H new ATOM 61 N GLY A 6 10.532 -0.012 -1.762 1.00 0.00 N ATOM 62 CA GLY A 6 11.119 -1.278 -1.361 1.00 0.00 C ATOM 63 C GLY A 6 11.695 -1.230 0.042 1.00 0.00 C ATOM 64 O GLY A 6 11.156 -0.546 0.912 1.00 0.00 O ATOM 0 H GLY A 6 9.526 -0.039 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.361 -2.060 -1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.906 -1.550 -2.065 1.00 0.00 H new ATOM 68 N PRO A 7 12.801 -1.951 0.296 1.00 0.00 N ATOM 69 CA PRO A 7 13.441 -1.976 1.615 1.00 0.00 C ATOM 70 C PRO A 7 14.143 -0.663 1.952 1.00 0.00 C ATOM 71 O PRO A 7 14.594 -0.462 3.080 1.00 0.00 O ATOM 72 CB PRO A 7 14.462 -3.109 1.492 1.00 0.00 C ATOM 73 CG PRO A 7 14.781 -3.171 0.039 1.00 0.00 C ATOM 74 CD PRO A 7 13.515 -2.795 -0.682 1.00 0.00 C ATOM 0 HA PRO A 7 12.714 -2.120 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.353 -2.905 2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.051 -4.054 1.848 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.591 -2.486 -0.212 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.110 -4.171 -0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.724 -2.252 -1.604 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.932 -3.675 -0.955 1.00 0.00 H new ATOM 82 N TRP A 8 14.236 0.230 0.969 1.00 0.00 N ATOM 83 CA TRP A 8 14.886 1.520 1.169 1.00 0.00 C ATOM 84 C TRP A 8 14.087 2.387 2.137 1.00 0.00 C ATOM 85 O TRP A 8 14.540 2.681 3.243 1.00 0.00 O ATOM 86 CB TRP A 8 15.052 2.242 -0.170 1.00 0.00 C ATOM 87 CG TRP A 8 16.447 2.733 -0.409 1.00 0.00 C ATOM 88 CD1 TRP A 8 16.987 3.911 0.024 1.00 0.00 C ATOM 89 CD2 TRP A 8 17.480 2.060 -1.138 1.00 0.00 C ATOM 90 NE1 TRP A 8 18.293 4.010 -0.391 1.00 0.00 N ATOM 91 CE2 TRP A 8 18.619 2.887 -1.106 1.00 0.00 C ATOM 92 CE3 TRP A 8 17.553 0.839 -1.813 1.00 0.00 C ATOM 93 CZ2 TRP A 8 19.816 2.531 -1.723 1.00 0.00 C ATOM 94 CZ3 TRP A 8 18.741 0.486 -2.425 1.00 0.00 C ATOM 95 CH2 TRP A 8 19.858 1.329 -2.377 1.00 0.00 C ATOM 0 H TRP A 8 13.870 0.083 0.028 1.00 0.00 H new ATOM 0 HA TRP A 8 15.871 1.342 1.601 1.00 0.00 H new ATOM 0 HB2 TRP A 8 14.769 1.566 -0.977 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.365 3.088 -0.207 1.00 0.00 H new ATOM 0 HD1 TRP A 8 16.464 4.655 0.607 1.00 0.00 H new ATOM 0 HE1 TRP A 8 18.919 4.792 -0.198 1.00 0.00 H new ATOM 0 HE3 TRP A 8 16.696 0.183 -1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 20.679 3.179 -1.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 18.809 -0.456 -2.949 1.00 0.00 H new ATOM 0 HH2 TRP A 8 20.772 1.025 -2.866 1.00 0.00 H new ATOM 106 N ASP A 9 12.895 2.794 1.711 1.00 0.00 N ATOM 107 CA ASP A 9 12.032 3.627 2.540 1.00 0.00 C ATOM 108 C ASP A 9 10.584 3.552 2.065 1.00 0.00 C ATOM 109 O ASP A 9 10.204 4.210 1.096 1.00 0.00 O ATOM 110 CB ASP A 9 12.514 5.079 2.518 1.00 0.00 C ATOM 111 CG ASP A 9 13.729 5.297 3.397 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.861 5.126 2.899 1.00 0.00 O ATOM 113 OD2 ASP A 9 13.548 5.640 4.585 1.00 0.00 O ATOM 0 H ASP A 9 12.506 2.561 0.798 1.00 0.00 H new ATOM 0 HA ASP A 9 12.080 3.252 3.562 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.754 5.364 1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.707 5.732 2.850 1.00 0.00 H new ATOM 118 N GLU A 10 9.781 2.746 2.751 1.00 0.00 N ATOM 119 CA GLU A 10 8.375 2.586 2.398 1.00 0.00 C ATOM 120 C GLU A 10 7.486 3.444 3.293 1.00 0.00 C ATOM 121 O GLU A 10 7.890 3.844 4.386 1.00 0.00 O ATOM 122 CB GLU A 10 7.964 1.117 2.510 1.00 0.00 C ATOM 123 CG GLU A 10 8.054 0.567 3.924 1.00 0.00 C ATOM 124 CD GLU A 10 6.701 0.480 4.603 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.228 1.515 5.118 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.116 -0.623 4.620 1.00 0.00 O ATOM 0 H GLU A 10 10.080 2.193 3.555 1.00 0.00 H new ATOM 0 HA GLU A 10 8.246 2.916 1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.941 1.006 2.150 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.599 0.520 1.855 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.507 -0.424 3.896 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.713 1.202 4.516 1.00 0.00 H new ATOM 133 N ASP A 11 6.274 3.720 2.824 1.00 0.00 N ATOM 134 CA ASP A 11 5.327 4.528 3.582 1.00 0.00 C ATOM 135 C ASP A 11 4.150 3.682 4.059 1.00 0.00 C ATOM 136 O ASP A 11 3.772 2.706 3.410 1.00 0.00 O ATOM 137 CB ASP A 11 4.822 5.697 2.731 1.00 0.00 C ATOM 138 CG ASP A 11 5.053 7.039 3.396 1.00 0.00 C ATOM 139 OD1 ASP A 11 6.118 7.216 4.024 1.00 0.00 O ATOM 140 OD2 ASP A 11 4.168 7.914 3.290 1.00 0.00 O ATOM 0 H ASP A 11 5.925 3.396 1.922 1.00 0.00 H new ATOM 0 HA ASP A 11 5.844 4.924 4.456 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.325 5.683 1.764 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.757 5.569 2.538 1.00 0.00 H new ATOM 145 N ASP A 12 3.575 4.063 5.194 1.00 0.00 N ATOM 146 CA ASP A 12 2.443 3.338 5.758 1.00 0.00 C ATOM 147 C ASP A 12 1.127 4.044 5.442 1.00 0.00 C ATOM 148 O ASP A 12 0.072 3.411 5.384 1.00 0.00 O ATOM 149 CB ASP A 12 2.606 3.197 7.273 1.00 0.00 C ATOM 150 CG ASP A 12 2.688 4.539 7.973 1.00 0.00 C ATOM 151 OD1 ASP A 12 1.671 5.264 7.988 1.00 0.00 O ATOM 152 OD2 ASP A 12 3.769 4.866 8.507 1.00 0.00 O ATOM 0 H ASP A 12 3.874 4.870 5.742 1.00 0.00 H new ATOM 0 HA ASP A 12 2.419 2.347 5.305 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.765 2.631 7.675 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.508 2.623 7.487 1.00 0.00 H new ATOM 157 N MET A 13 1.193 5.356 5.241 1.00 0.00 N ATOM 158 CA MET A 13 0.004 6.142 4.934 1.00 0.00 C ATOM 159 C MET A 13 -0.178 6.301 3.428 1.00 0.00 C ATOM 160 O MET A 13 -1.303 6.361 2.933 1.00 0.00 O ATOM 161 CB MET A 13 0.093 7.519 5.596 1.00 0.00 C ATOM 162 CG MET A 13 -1.260 8.113 5.951 1.00 0.00 C ATOM 163 SD MET A 13 -1.248 8.975 7.535 1.00 0.00 S ATOM 164 CE MET A 13 -0.935 7.616 8.658 1.00 0.00 C ATOM 0 H MET A 13 2.057 5.897 5.285 1.00 0.00 H new ATOM 0 HA MET A 13 -0.861 5.609 5.329 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.694 7.439 6.502 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.615 8.202 4.926 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.565 8.806 5.167 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.005 7.318 5.980 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.355 7.848 9.637 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.399 6.709 8.270 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.140 7.462 8.752 1.00 0.00 H new ATOM 174 N GLN A 14 0.934 6.374 2.705 1.00 0.00 N ATOM 175 CA GLN A 14 0.893 6.529 1.255 1.00 0.00 C ATOM 176 C GLN A 14 0.138 5.377 0.601 1.00 0.00 C ATOM 177 O GLN A 14 -0.701 5.589 -0.274 1.00 0.00 O ATOM 178 CB GLN A 14 2.312 6.613 0.689 1.00 0.00 C ATOM 179 CG GLN A 14 2.425 7.499 -0.541 1.00 0.00 C ATOM 180 CD GLN A 14 3.511 8.549 -0.408 1.00 0.00 C ATOM 181 OE1 GLN A 14 4.454 8.549 -1.343 1.00 0.00 O flip ATOM 182 NE2 GLN A 14 3.503 9.351 0.525 1.00 0.00 N flip ATOM 0 H GLN A 14 1.874 6.328 3.098 1.00 0.00 H new ATOM 0 HA GLN A 14 0.364 7.456 1.031 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.981 6.992 1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.653 5.609 0.436 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.630 6.878 -1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.469 7.991 -0.718 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.759 9.315 1.222 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.240 10.051 0.602 1.00 0.00 H new ATOM 191 N CYS A 15 0.442 4.155 1.030 1.00 0.00 N ATOM 192 CA CYS A 15 -0.209 2.971 0.482 1.00 0.00 C ATOM 193 C CYS A 15 -1.565 2.740 1.144 1.00 0.00 C ATOM 194 O CYS A 15 -2.520 2.317 0.491 1.00 0.00 O ATOM 195 CB CYS A 15 0.680 1.739 0.671 1.00 0.00 C ATOM 196 SG CYS A 15 0.365 0.405 -0.529 1.00 0.00 S ATOM 0 H CYS A 15 1.134 3.960 1.754 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.368 3.136 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.724 2.042 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.533 1.349 1.678 1.00 0.00 H new ATOM 201 N HIS A 16 -1.642 3.019 2.441 1.00 0.00 N ATOM 202 CA HIS A 16 -2.882 2.841 3.189 1.00 0.00 C ATOM 203 C HIS A 16 -3.978 3.756 2.650 1.00 0.00 C ATOM 204 O HIS A 16 -5.070 3.298 2.310 1.00 0.00 O ATOM 205 CB HIS A 16 -2.649 3.123 4.674 1.00 0.00 C ATOM 206 CG HIS A 16 -3.877 2.963 5.516 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.397 1.733 5.864 1.00 0.00 N ATOM 208 CD2 HIS A 16 -4.690 3.886 6.082 1.00 0.00 C ATOM 209 CE1 HIS A 16 -5.476 1.908 6.606 1.00 0.00 C ATOM 210 NE2 HIS A 16 -5.674 3.205 6.754 1.00 0.00 N ATOM 0 H HIS A 16 -0.861 3.369 2.996 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.206 1.807 3.069 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.874 2.452 5.045 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.271 4.139 4.787 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.584 4.959 6.017 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.091 1.124 7.021 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.435 3.632 7.282 1.00 0.00 H new ATOM 219 N ASN A 17 -3.681 5.049 2.573 1.00 0.00 N ATOM 220 CA ASN A 17 -4.642 6.027 2.074 1.00 0.00 C ATOM 221 C ASN A 17 -5.090 5.678 0.659 1.00 0.00 C ATOM 222 O ASN A 17 -6.220 5.967 0.265 1.00 0.00 O ATOM 223 CB ASN A 17 -4.033 7.430 2.098 1.00 0.00 C ATOM 224 CG ASN A 17 -4.171 8.097 3.453 1.00 0.00 C ATOM 225 OD1 ASN A 17 -5.007 7.707 4.268 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.349 9.110 3.701 1.00 0.00 N ATOM 0 H ASN A 17 -2.782 5.444 2.850 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.515 6.006 2.727 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.978 7.370 1.832 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.518 8.047 1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.396 9.597 4.596 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.671 9.401 2.997 1.00 0.00 H new ATOM 233 N HIS A 18 -4.197 5.054 -0.103 1.00 0.00 N ATOM 234 CA HIS A 18 -4.502 4.664 -1.474 1.00 0.00 C ATOM 235 C HIS A 18 -5.601 3.607 -1.507 1.00 0.00 C ATOM 236 O HIS A 18 -6.498 3.656 -2.350 1.00 0.00 O ATOM 237 CB HIS A 18 -3.246 4.134 -2.168 1.00 0.00 C ATOM 238 CG HIS A 18 -3.461 3.782 -3.607 1.00 0.00 C ATOM 239 ND1 HIS A 18 -3.914 2.547 -4.021 1.00 0.00 N ATOM 240 CD2 HIS A 18 -3.281 4.511 -4.734 1.00 0.00 C ATOM 241 CE1 HIS A 18 -4.004 2.531 -5.338 1.00 0.00 C ATOM 242 NE2 HIS A 18 -3.627 3.711 -5.795 1.00 0.00 N ATOM 0 H HIS A 18 -3.257 4.808 0.206 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.856 5.547 -2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.459 4.885 -2.100 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.892 3.251 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.931 5.531 -4.788 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.330 1.695 -5.939 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.598 3.984 -6.777 1.00 0.00 H new ATOM 251 N CYS A 19 -5.526 2.655 -0.584 1.00 0.00 N ATOM 252 CA CYS A 19 -6.517 1.587 -0.507 1.00 0.00 C ATOM 253 C CYS A 19 -7.857 2.125 -0.017 1.00 0.00 C ATOM 254 O CYS A 19 -8.912 1.744 -0.521 1.00 0.00 O ATOM 255 CB CYS A 19 -6.031 0.475 0.427 1.00 0.00 C ATOM 256 SG CYS A 19 -4.288 0.002 0.180 1.00 0.00 S ATOM 0 H CYS A 19 -4.791 2.600 0.121 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.651 1.178 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.166 0.798 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.659 -0.405 0.284 1.00 0.00 H new ATOM 261 N LYS A 20 -7.806 3.013 0.971 1.00 0.00 N ATOM 262 CA LYS A 20 -9.014 3.605 1.532 1.00 0.00 C ATOM 263 C LYS A 20 -9.792 4.378 0.470 1.00 0.00 C ATOM 264 O LYS A 20 -11.008 4.538 0.571 1.00 0.00 O ATOM 265 CB LYS A 20 -8.658 4.532 2.698 1.00 0.00 C ATOM 266 CG LYS A 20 -9.480 4.276 3.950 1.00 0.00 C ATOM 267 CD LYS A 20 -9.659 5.546 4.767 1.00 0.00 C ATOM 268 CE LYS A 20 -8.657 5.620 5.908 1.00 0.00 C ATOM 269 NZ LYS A 20 -8.266 7.023 6.214 1.00 0.00 N ATOM 0 H LYS A 20 -6.939 3.338 1.400 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.646 2.796 1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.601 4.413 2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.800 5.567 2.385 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.457 3.881 3.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.991 3.516 4.559 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.541 6.416 4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.672 5.582 5.168 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.086 5.161 6.798 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.769 5.044 5.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.582 7.030 6.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.833 7.454 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.110 7.567 6.486 1.00 0.00 H new ATOM 283 N SER A 21 -9.083 4.858 -0.548 1.00 0.00 N ATOM 284 CA SER A 21 -9.710 5.615 -1.626 1.00 0.00 C ATOM 285 C SER A 21 -10.126 4.696 -2.772 1.00 0.00 C ATOM 286 O SER A 21 -9.854 4.978 -3.938 1.00 0.00 O ATOM 287 CB SER A 21 -8.753 6.693 -2.142 1.00 0.00 C ATOM 288 OG SER A 21 -8.646 7.763 -1.219 1.00 0.00 O ATOM 0 H SER A 21 -8.075 4.736 -0.649 1.00 0.00 H new ATOM 0 HA SER A 21 -10.605 6.092 -1.227 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.769 6.258 -2.315 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.108 7.070 -3.101 1.00 0.00 H new ATOM 0 HG SER A 21 -8.028 8.438 -1.570 1.00 0.00 H new ATOM 294 N ILE A 22 -10.789 3.596 -2.431 1.00 0.00 N ATOM 295 CA ILE A 22 -11.243 2.637 -3.430 1.00 0.00 C ATOM 296 C ILE A 22 -12.604 2.058 -3.056 1.00 0.00 C ATOM 297 O ILE A 22 -12.988 2.056 -1.886 1.00 0.00 O ATOM 298 CB ILE A 22 -10.237 1.484 -3.599 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.821 2.035 -3.775 1.00 0.00 C ATOM 300 CG2 ILE A 22 -10.624 0.611 -4.784 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.762 0.959 -3.878 1.00 0.00 C ATOM 0 H ILE A 22 -11.024 3.347 -1.470 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.327 3.177 -4.373 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.258 0.869 -2.699 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.789 2.652 -4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.586 2.686 -2.933 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.903 -0.199 -4.890 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.617 0.194 -4.619 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.629 1.213 -5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.783 1.422 -4.001 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.766 0.356 -2.970 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.973 0.322 -4.737 1.00 0.00 H new ATOM 313 N LYS A 23 -13.330 1.568 -4.055 1.00 0.00 N ATOM 314 CA LYS A 23 -14.648 0.987 -3.829 1.00 0.00 C ATOM 315 C LYS A 23 -14.532 -0.442 -3.308 1.00 0.00 C ATOM 316 O LYS A 23 -14.190 -1.360 -4.054 1.00 0.00 O ATOM 317 CB LYS A 23 -15.467 1.007 -5.121 1.00 0.00 C ATOM 318 CG LYS A 23 -14.722 0.447 -6.322 1.00 0.00 C ATOM 319 CD LYS A 23 -15.655 -0.310 -7.254 1.00 0.00 C ATOM 320 CE LYS A 23 -14.895 -1.310 -8.111 1.00 0.00 C ATOM 321 NZ LYS A 23 -14.435 -2.483 -7.320 1.00 0.00 N ATOM 0 H LYS A 23 -13.028 1.562 -5.029 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.157 1.588 -3.076 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -16.381 0.433 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -15.767 2.033 -5.336 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -14.244 1.261 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.928 -0.218 -5.981 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.411 -0.832 -6.668 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.181 0.396 -7.897 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.535 -1.650 -8.925 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.035 -0.819 -8.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.169 -3.254 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.612 -2.213 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.203 -2.804 -6.696 1.00 0.00 H new ATOM 335 N GLY A 24 -14.820 -0.623 -2.023 1.00 0.00 N ATOM 336 CA GLY A 24 -14.744 -1.943 -1.424 1.00 0.00 C ATOM 337 C GLY A 24 -13.395 -2.216 -0.788 1.00 0.00 C ATOM 338 O GLY A 24 -12.952 -3.364 -0.727 1.00 0.00 O ATOM 0 H GLY A 24 -15.105 0.121 -1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.524 -2.041 -0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.941 -2.696 -2.187 1.00 0.00 H new ATOM 342 N TYR A 25 -12.741 -1.162 -0.314 1.00 0.00 N ATOM 343 CA TYR A 25 -11.435 -1.294 0.320 1.00 0.00 C ATOM 344 C TYR A 25 -11.420 -0.611 1.685 1.00 0.00 C ATOM 345 O TYR A 25 -12.150 0.352 1.915 1.00 0.00 O ATOM 346 CB TYR A 25 -10.347 -0.697 -0.574 1.00 0.00 C ATOM 347 CG TYR A 25 -10.129 -1.464 -1.858 1.00 0.00 C ATOM 348 CD1 TYR A 25 -11.143 -1.579 -2.802 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.910 -2.074 -2.127 1.00 0.00 C ATOM 350 CE1 TYR A 25 -10.947 -2.279 -3.977 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.707 -2.775 -3.300 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.727 -2.875 -4.222 1.00 0.00 C ATOM 353 OH TYR A 25 -9.529 -3.573 -5.390 1.00 0.00 O ATOM 0 H TYR A 25 -13.094 -0.206 -0.357 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.235 -2.356 0.463 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.612 0.332 -0.816 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.410 -0.663 -0.018 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -12.099 -1.114 -2.614 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.108 -1.999 -1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.745 -2.359 -4.700 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.753 -3.243 -3.494 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.616 -3.929 -5.407 1.00 0.00 H new ATOM 363 N LYS A 26 -10.581 -1.116 2.584 1.00 0.00 N ATOM 364 CA LYS A 26 -10.468 -0.555 3.925 1.00 0.00 C ATOM 365 C LYS A 26 -9.043 -0.086 4.201 1.00 0.00 C ATOM 366 O LYS A 26 -8.830 0.982 4.773 1.00 0.00 O ATOM 367 CB LYS A 26 -10.886 -1.591 4.970 1.00 0.00 C ATOM 368 CG LYS A 26 -11.274 -0.981 6.309 1.00 0.00 C ATOM 369 CD LYS A 26 -12.759 -1.151 6.593 1.00 0.00 C ATOM 370 CE LYS A 26 -13.017 -2.331 7.516 1.00 0.00 C ATOM 371 NZ LYS A 26 -12.859 -3.632 6.810 1.00 0.00 N ATOM 0 H LYS A 26 -9.969 -1.913 2.408 1.00 0.00 H new ATOM 0 HA LYS A 26 -11.134 0.306 3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.728 -2.165 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.066 -2.292 5.123 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.695 -1.450 7.104 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.021 0.079 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.151 -0.240 7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.296 -1.297 5.656 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.328 -2.290 8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.025 -2.259 7.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.043 -4.412 7.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.534 -3.683 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.889 -3.712 6.442 1.00 0.00 H new ATOM 385 N GLY A 27 -8.071 -0.893 3.790 1.00 0.00 N ATOM 386 CA GLY A 27 -6.679 -0.547 3.999 1.00 0.00 C ATOM 387 C GLY A 27 -5.732 -1.605 3.469 1.00 0.00 C ATOM 388 O GLY A 27 -6.137 -2.480 2.704 1.00 0.00 O ATOM 0 H GLY A 27 -8.224 -1.783 3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.467 0.404 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.499 -0.404 5.065 1.00 0.00 H new ATOM 392 N GLY A 28 -4.470 -1.527 3.875 1.00 0.00 N ATOM 393 CA GLY A 28 -3.486 -2.493 3.424 1.00 0.00 C ATOM 394 C GLY A 28 -2.065 -2.044 3.694 1.00 0.00 C ATOM 395 O GLY A 28 -1.825 -1.199 4.557 1.00 0.00 O ATOM 0 H GLY A 28 -4.111 -0.812 4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.663 -3.446 3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.613 -2.663 2.355 1.00 0.00 H new ATOM 399 N TYR A 29 -1.117 -2.610 2.952 1.00 0.00 N ATOM 400 CA TYR A 29 0.289 -2.265 3.114 1.00 0.00 C ATOM 401 C TYR A 29 1.121 -2.820 1.960 1.00 0.00 C ATOM 402 O TYR A 29 0.580 -3.223 0.930 1.00 0.00 O ATOM 403 CB TYR A 29 0.815 -2.791 4.456 1.00 0.00 C ATOM 404 CG TYR A 29 1.148 -4.271 4.460 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.428 -5.172 3.683 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.185 -4.764 5.241 1.00 0.00 C ATOM 407 CE1 TYR A 29 0.733 -6.520 3.687 1.00 0.00 C ATOM 408 CE2 TYR A 29 2.496 -6.110 5.250 1.00 0.00 C ATOM 409 CZ TYR A 29 1.767 -6.984 4.472 1.00 0.00 C ATOM 410 OH TYR A 29 2.074 -8.325 4.478 1.00 0.00 O ATOM 0 H TYR A 29 -1.299 -3.310 2.233 1.00 0.00 H new ATOM 0 HA TYR A 29 0.378 -1.179 3.105 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.708 -2.229 4.728 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.069 -2.596 5.227 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.383 -4.813 3.066 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.759 -4.083 5.852 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.164 -7.207 3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.306 -6.476 5.863 1.00 0.00 H new ATOM 0 HH TYR A 29 2.828 -8.485 5.083 1.00 0.00 H new ATOM 420 N CYS A 30 2.438 -2.839 2.141 1.00 0.00 N ATOM 421 CA CYS A 30 3.341 -3.346 1.115 1.00 0.00 C ATOM 422 C CYS A 30 3.694 -4.808 1.370 1.00 0.00 C ATOM 423 O CYS A 30 3.495 -5.323 2.470 1.00 0.00 O ATOM 424 CB CYS A 30 4.613 -2.498 1.059 1.00 0.00 C ATOM 425 SG CYS A 30 4.905 -1.709 -0.557 1.00 0.00 S ATOM 0 H CYS A 30 2.902 -2.510 2.987 1.00 0.00 H new ATOM 0 HA CYS A 30 2.830 -3.281 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.556 -1.724 1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.468 -3.127 1.305 1.00 0.00 H new ATOM 430 N ALA A 31 4.218 -5.471 0.343 1.00 0.00 N ATOM 431 CA ALA A 31 4.598 -6.874 0.451 1.00 0.00 C ATOM 432 C ALA A 31 5.875 -7.158 -0.333 1.00 0.00 C ATOM 433 O ALA A 31 6.334 -6.325 -1.116 1.00 0.00 O ATOM 434 CB ALA A 31 3.466 -7.763 -0.039 1.00 0.00 C ATOM 0 H ALA A 31 4.389 -5.058 -0.574 1.00 0.00 H new ATOM 0 HA ALA A 31 4.792 -7.095 1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.762 -8.809 0.046 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.577 -7.587 0.566 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.247 -7.532 -1.081 1.00 0.00 H new ATOM 440 N LYS A 32 6.442 -8.342 -0.121 1.00 0.00 N ATOM 441 CA LYS A 32 7.665 -8.739 -0.809 1.00 0.00 C ATOM 442 C LYS A 32 8.815 -7.794 -0.473 1.00 0.00 C ATOM 443 O LYS A 32 9.693 -7.551 -1.301 1.00 0.00 O ATOM 444 CB LYS A 32 7.437 -8.767 -2.323 1.00 0.00 C ATOM 445 CG LYS A 32 6.994 -10.123 -2.845 1.00 0.00 C ATOM 446 CD LYS A 32 6.287 -10.000 -4.186 1.00 0.00 C ATOM 447 CE LYS A 32 4.775 -10.065 -4.029 1.00 0.00 C ATOM 448 NZ LYS A 32 4.186 -11.195 -4.799 1.00 0.00 N ATOM 0 H LYS A 32 6.074 -9.043 0.522 1.00 0.00 H new ATOM 0 HA LYS A 32 7.933 -9.739 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.684 -8.023 -2.583 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.359 -8.476 -2.827 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.861 -10.775 -2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.326 -10.592 -2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.564 -9.058 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.620 -10.799 -4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.524 -10.174 -2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.334 -9.127 -4.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.155 -11.205 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.404 -11.078 -5.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.588 -12.093 -4.460 1.00 0.00 H new ATOM 462 N GLY A 33 8.805 -7.265 0.746 1.00 0.00 N ATOM 463 CA GLY A 33 9.855 -6.356 1.168 1.00 0.00 C ATOM 464 C GLY A 33 9.491 -4.899 0.952 1.00 0.00 C ATOM 465 O GLY A 33 10.087 -4.010 1.560 1.00 0.00 O ATOM 0 H GLY A 33 8.089 -7.449 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.069 -6.520 2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.769 -6.583 0.619 1.00 0.00 H new ATOM 469 N GLY A 34 8.512 -4.651 0.087 1.00 0.00 N ATOM 470 CA GLY A 34 8.093 -3.288 -0.186 1.00 0.00 C ATOM 471 C GLY A 34 8.018 -2.974 -1.669 1.00 0.00 C ATOM 472 O GLY A 34 7.692 -1.851 -2.054 1.00 0.00 O ATOM 0 H GLY A 34 8.002 -5.368 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.116 -3.117 0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.789 -2.598 0.291 1.00 0.00 H new ATOM 476 N PHE A 35 8.318 -3.963 -2.508 1.00 0.00 N ATOM 477 CA PHE A 35 8.280 -3.774 -3.954 1.00 0.00 C ATOM 478 C PHE A 35 6.882 -4.034 -4.515 1.00 0.00 C ATOM 479 O PHE A 35 6.661 -3.926 -5.721 1.00 0.00 O ATOM 480 CB PHE A 35 9.293 -4.697 -4.633 1.00 0.00 C ATOM 481 CG PHE A 35 10.716 -4.238 -4.488 1.00 0.00 C ATOM 482 CD1 PHE A 35 11.160 -3.098 -5.138 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.610 -4.946 -3.700 1.00 0.00 C ATOM 484 CE1 PHE A 35 12.468 -2.672 -5.005 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.919 -4.526 -3.564 1.00 0.00 C ATOM 486 CZ PHE A 35 13.349 -3.387 -4.217 1.00 0.00 C ATOM 0 H PHE A 35 8.589 -4.900 -2.211 1.00 0.00 H new ATOM 0 HA PHE A 35 8.540 -2.736 -4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.198 -5.698 -4.213 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.050 -4.772 -5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.476 -2.535 -5.756 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.279 -5.837 -3.186 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.801 -1.781 -5.517 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.606 -5.088 -2.948 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.372 -3.056 -4.112 1.00 0.00 H new ATOM 496 N VAL A 36 5.940 -4.380 -3.640 1.00 0.00 N ATOM 497 CA VAL A 36 4.571 -4.654 -4.063 1.00 0.00 C ATOM 498 C VAL A 36 3.561 -4.097 -3.064 1.00 0.00 C ATOM 499 O VAL A 36 3.433 -4.601 -1.948 1.00 0.00 O ATOM 500 CB VAL A 36 4.330 -6.167 -4.229 1.00 0.00 C ATOM 501 CG1 VAL A 36 2.940 -6.432 -4.790 1.00 0.00 C ATOM 502 CG2 VAL A 36 5.397 -6.782 -5.122 1.00 0.00 C ATOM 0 H VAL A 36 6.100 -4.477 -2.637 1.00 0.00 H new ATOM 0 HA VAL A 36 4.433 -4.161 -5.025 1.00 0.00 H new ATOM 0 HB VAL A 36 4.394 -6.635 -3.246 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.790 -7.506 -4.899 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.190 -6.029 -4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.843 -5.951 -5.763 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.211 -7.851 -5.228 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.367 -6.309 -6.104 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.379 -6.627 -4.675 1.00 0.00 H new ATOM 512 N CYS A 37 2.843 -3.055 -3.473 1.00 0.00 N ATOM 513 CA CYS A 37 1.841 -2.433 -2.613 1.00 0.00 C ATOM 514 C CYS A 37 0.465 -3.045 -2.858 1.00 0.00 C ATOM 515 O CYS A 37 -0.120 -2.873 -3.928 1.00 0.00 O ATOM 516 CB CYS A 37 1.797 -0.922 -2.855 1.00 0.00 C ATOM 517 SG CYS A 37 2.180 0.079 -1.381 1.00 0.00 S ATOM 0 H CYS A 37 2.936 -2.624 -4.393 1.00 0.00 H new ATOM 0 HA CYS A 37 2.120 -2.616 -1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.504 -0.671 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.805 -0.652 -3.217 1.00 0.00 H new ATOM 522 N LYS A 38 -0.044 -3.763 -1.863 1.00 0.00 N ATOM 523 CA LYS A 38 -1.350 -4.404 -1.973 1.00 0.00 C ATOM 524 C LYS A 38 -2.392 -3.679 -1.127 1.00 0.00 C ATOM 525 O LYS A 38 -2.081 -2.705 -0.441 1.00 0.00 O ATOM 526 CB LYS A 38 -1.257 -5.870 -1.541 1.00 0.00 C ATOM 527 CG LYS A 38 -0.072 -6.607 -2.141 1.00 0.00 C ATOM 528 CD LYS A 38 -0.279 -6.884 -3.622 1.00 0.00 C ATOM 529 CE LYS A 38 -1.292 -7.996 -3.843 1.00 0.00 C ATOM 530 NZ LYS A 38 -0.750 -9.327 -3.454 1.00 0.00 N ATOM 0 H LYS A 38 0.427 -3.916 -0.971 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.662 -4.355 -3.016 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.190 -5.916 -0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.175 -6.383 -1.826 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.833 -6.015 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.079 -7.548 -1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.619 -5.976 -4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.672 -7.160 -4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.192 -7.787 -3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.585 -8.016 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.373 -10.076 -3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.203 -9.444 -3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.700 -9.392 -2.417 1.00 0.00 H new ATOM 544 N CYS A 39 -3.628 -4.163 -1.181 1.00 0.00 N ATOM 545 CA CYS A 39 -4.721 -3.564 -0.422 1.00 0.00 C ATOM 546 C CYS A 39 -5.757 -4.619 -0.042 1.00 0.00 C ATOM 547 O CYS A 39 -5.760 -5.723 -0.586 1.00 0.00 O ATOM 548 CB CYS A 39 -5.386 -2.451 -1.233 1.00 0.00 C ATOM 549 SG CYS A 39 -4.303 -1.025 -1.571 1.00 0.00 S ATOM 0 H CYS A 39 -3.899 -4.970 -1.743 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.306 -3.138 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.731 -2.864 -2.181 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.269 -2.104 -0.696 1.00 0.00 H new ATOM 554 N TYR A 40 -6.633 -4.269 0.893 1.00 0.00 N ATOM 555 CA TYR A 40 -7.675 -5.186 1.344 1.00 0.00 C ATOM 556 C TYR A 40 -8.593 -4.511 2.357 1.00 0.00 C ATOM 557 O TYR A 40 -9.405 -5.224 2.986 1.00 0.00 O ATOM 558 CB TYR A 40 -7.050 -6.443 1.955 1.00 0.00 C ATOM 559 CG TYR A 40 -6.306 -6.185 3.246 1.00 0.00 C ATOM 560 CD1 TYR A 40 -6.984 -6.105 4.456 1.00 0.00 C ATOM 561 CD2 TYR A 40 -4.926 -6.022 3.255 1.00 0.00 C ATOM 562 CE1 TYR A 40 -6.307 -5.870 5.638 1.00 0.00 C ATOM 563 CE2 TYR A 40 -4.243 -5.787 4.433 1.00 0.00 C ATOM 564 CZ TYR A 40 -4.938 -5.712 5.622 1.00 0.00 C ATOM 565 OH TYR A 40 -4.261 -5.479 6.796 1.00 0.00 O ATOM 566 OXT TYR A 40 -8.492 -3.277 2.517 1.00 0.00 O ATOM 0 H TYR A 40 -6.643 -3.359 1.353 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.272 -5.473 0.478 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.835 -7.176 2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.364 -6.885 1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -8.057 -6.228 4.473 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -4.378 -6.080 2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.849 -5.810 6.570 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.170 -5.663 4.423 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.303 -5.393 6.609 1.00 0.00 H new