USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=7 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 Set 1.1: A 13 MET CE :methyl -154:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN : amide:sc= 0.444 X(o=0.44,f=0) USER MOD Set 2.1: A 16 HIS : no HE2:sc= -3.1! K(o=-2.6!,f=-3.9) USER MOD Set 2.2: A 20 LYS NZ :NH3+ -103:sc= 0.449 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -1.01 X(o=-1,f=-1.3!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -2.6 K(o=-2.6,f=-4.6!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 0.781 5.384 -3.010 1.00 0.00 N ATOM 11 CA PHE A 2 1.891 4.579 -3.508 1.00 0.00 C ATOM 12 C PHE A 2 3.209 5.024 -2.881 1.00 0.00 C ATOM 13 O PHE A 2 4.137 5.433 -3.580 1.00 0.00 O ATOM 14 CB PHE A 2 1.974 4.677 -5.033 1.00 0.00 C ATOM 15 CG PHE A 2 1.224 3.588 -5.745 1.00 0.00 C ATOM 16 CD1 PHE A 2 1.409 2.260 -5.397 1.00 0.00 C ATOM 17 CD2 PHE A 2 0.335 3.894 -6.763 1.00 0.00 C ATOM 18 CE1 PHE A 2 0.720 1.256 -6.052 1.00 0.00 C ATOM 19 CE2 PHE A 2 -0.357 2.895 -7.421 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.165 1.574 -7.064 1.00 0.00 C ATOM 0 HA PHE A 2 1.711 3.541 -3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.582 5.644 -5.349 1.00 0.00 H new ATOM 0 HB3 PHE A 2 3.021 4.644 -5.335 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.099 2.006 -4.606 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.181 4.925 -7.045 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.874 0.224 -5.773 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.047 3.146 -8.213 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.706 0.791 -7.575 1.00 0.00 H new ATOM 30 N GLY A 3 3.284 4.942 -1.557 1.00 0.00 N ATOM 31 CA GLY A 3 4.492 5.340 -0.856 1.00 0.00 C ATOM 32 C GLY A 3 5.404 4.165 -0.559 1.00 0.00 C ATOM 33 O GLY A 3 6.151 4.183 0.417 1.00 0.00 O ATOM 0 H GLY A 3 2.531 4.607 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.032 6.073 -1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.221 5.831 0.079 1.00 0.00 H new ATOM 37 N CYS A 4 5.341 3.142 -1.406 1.00 0.00 N ATOM 38 CA CYS A 4 6.166 1.952 -1.233 1.00 0.00 C ATOM 39 C CYS A 4 7.216 1.857 -2.336 1.00 0.00 C ATOM 40 O CYS A 4 6.893 1.573 -3.490 1.00 0.00 O ATOM 41 CB CYS A 4 5.289 0.697 -1.233 1.00 0.00 C ATOM 42 SG CYS A 4 5.389 -0.282 0.301 1.00 0.00 S ATOM 0 H CYS A 4 4.726 3.114 -2.220 1.00 0.00 H new ATOM 0 HA CYS A 4 6.679 2.027 -0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.252 0.991 -1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.577 0.066 -2.073 1.00 0.00 H new ATOM 47 N ASN A 5 8.471 2.099 -1.976 1.00 0.00 N ATOM 48 CA ASN A 5 9.566 2.042 -2.938 1.00 0.00 C ATOM 49 C ASN A 5 10.650 1.072 -2.475 1.00 0.00 C ATOM 50 O ASN A 5 11.842 1.338 -2.625 1.00 0.00 O ATOM 51 CB ASN A 5 10.165 3.435 -3.144 1.00 0.00 C ATOM 52 CG ASN A 5 9.472 4.203 -4.253 1.00 0.00 C ATOM 53 OD1 ASN A 5 9.707 3.955 -5.435 1.00 0.00 O ATOM 54 ND2 ASN A 5 8.613 5.143 -3.874 1.00 0.00 N ATOM 0 H ASN A 5 8.756 2.336 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 5 9.165 1.683 -3.886 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.093 4.000 -2.215 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.225 3.341 -3.378 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.117 5.693 -4.575 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.449 5.314 -2.882 1.00 0.00 H new ATOM 61 N GLY A 6 10.227 -0.055 -1.912 1.00 0.00 N ATOM 62 CA GLY A 6 11.175 -1.047 -1.438 1.00 0.00 C ATOM 63 C GLY A 6 11.828 -0.649 -0.127 1.00 0.00 C ATOM 64 O GLY A 6 11.218 0.047 0.685 1.00 0.00 O ATOM 0 H GLY A 6 9.246 -0.299 -1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.664 -2.001 -1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.946 -1.197 -2.193 1.00 0.00 H new ATOM 68 N PRO A 7 13.077 -1.083 0.111 1.00 0.00 N ATOM 69 CA PRO A 7 13.804 -0.765 1.344 1.00 0.00 C ATOM 70 C PRO A 7 14.264 0.689 1.393 1.00 0.00 C ATOM 71 O PRO A 7 14.175 1.343 2.432 1.00 0.00 O ATOM 72 CB PRO A 7 15.009 -1.704 1.294 1.00 0.00 C ATOM 73 CG PRO A 7 15.237 -1.945 -0.158 1.00 0.00 C ATOM 74 CD PRO A 7 13.877 -1.923 -0.802 1.00 0.00 C ATOM 0 HA PRO A 7 13.180 -0.893 2.228 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.883 -1.252 1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.808 -2.635 1.824 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.883 -1.177 -0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.730 -2.903 -0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.915 -1.501 -1.806 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.460 -2.926 -0.894 1.00 0.00 H new ATOM 82 N TRP A 8 14.759 1.189 0.265 1.00 0.00 N ATOM 83 CA TRP A 8 15.236 2.566 0.183 1.00 0.00 C ATOM 84 C TRP A 8 14.127 3.549 0.560 1.00 0.00 C ATOM 85 O TRP A 8 14.396 4.641 1.058 1.00 0.00 O ATOM 86 CB TRP A 8 15.784 2.853 -1.227 1.00 0.00 C ATOM 87 CG TRP A 8 15.020 3.890 -2.001 1.00 0.00 C ATOM 88 CD1 TRP A 8 14.949 5.228 -1.734 1.00 0.00 C ATOM 89 CD2 TRP A 8 14.224 3.673 -3.173 1.00 0.00 C ATOM 90 NE1 TRP A 8 14.155 5.854 -2.664 1.00 0.00 N ATOM 91 CE2 TRP A 8 13.699 4.921 -3.558 1.00 0.00 C ATOM 92 CE3 TRP A 8 13.905 2.545 -3.933 1.00 0.00 C ATOM 93 CZ2 TRP A 8 12.873 5.071 -4.669 1.00 0.00 C ATOM 94 CZ3 TRP A 8 13.085 2.695 -5.037 1.00 0.00 C ATOM 95 CH2 TRP A 8 12.577 3.951 -5.395 1.00 0.00 C ATOM 0 H TRP A 8 14.840 0.662 -0.604 1.00 0.00 H new ATOM 0 HA TRP A 8 16.048 2.699 0.898 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.821 3.176 -1.140 1.00 0.00 H new ATOM 0 HB3 TRP A 8 15.787 1.924 -1.797 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.445 5.722 -0.911 1.00 0.00 H new ATOM 0 HE1 TRP A 8 13.940 6.851 -2.686 1.00 0.00 H new ATOM 0 HE3 TRP A 8 14.292 1.573 -3.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.480 6.038 -4.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 12.832 1.830 -5.633 1.00 0.00 H new ATOM 0 HH2 TRP A 8 11.939 4.036 -6.262 1.00 0.00 H new ATOM 106 N ASP A 9 12.880 3.152 0.320 1.00 0.00 N ATOM 107 CA ASP A 9 11.736 3.998 0.638 1.00 0.00 C ATOM 108 C ASP A 9 10.461 3.169 0.752 1.00 0.00 C ATOM 109 O ASP A 9 10.208 2.286 -0.068 1.00 0.00 O ATOM 110 CB ASP A 9 11.563 5.079 -0.430 1.00 0.00 C ATOM 111 CG ASP A 9 12.092 6.427 0.021 1.00 0.00 C ATOM 112 OD1 ASP A 9 13.324 6.626 -0.021 1.00 0.00 O ATOM 113 OD2 ASP A 9 11.274 7.282 0.419 1.00 0.00 O ATOM 0 H ASP A 9 12.638 2.251 -0.093 1.00 0.00 H new ATOM 0 HA ASP A 9 11.924 4.475 1.600 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.081 4.774 -1.339 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.506 5.172 -0.681 1.00 0.00 H new ATOM 118 N GLU A 10 9.662 3.458 1.774 1.00 0.00 N ATOM 119 CA GLU A 10 8.412 2.738 1.994 1.00 0.00 C ATOM 120 C GLU A 10 7.668 3.295 3.203 1.00 0.00 C ATOM 121 O GLU A 10 8.273 3.600 4.231 1.00 0.00 O ATOM 122 CB GLU A 10 8.683 1.246 2.190 1.00 0.00 C ATOM 123 CG GLU A 10 9.852 0.955 3.117 1.00 0.00 C ATOM 124 CD GLU A 10 9.862 -0.479 3.610 1.00 0.00 C ATOM 125 OE1 GLU A 10 9.448 -1.373 2.845 1.00 0.00 O ATOM 126 OE2 GLU A 10 10.284 -0.706 4.765 1.00 0.00 O ATOM 0 H GLU A 10 9.857 4.185 2.462 1.00 0.00 H new ATOM 0 HA GLU A 10 7.786 2.872 1.112 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.787 0.772 2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.878 0.790 1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.786 1.162 2.594 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.809 1.629 3.972 1.00 0.00 H new ATOM 133 N ASP A 11 6.351 3.423 3.074 1.00 0.00 N ATOM 134 CA ASP A 11 5.524 3.941 4.157 1.00 0.00 C ATOM 135 C ASP A 11 4.404 2.963 4.501 1.00 0.00 C ATOM 136 O ASP A 11 4.072 2.082 3.710 1.00 0.00 O ATOM 137 CB ASP A 11 4.934 5.301 3.770 1.00 0.00 C ATOM 138 CG ASP A 11 5.355 6.406 4.720 1.00 0.00 C ATOM 139 OD1 ASP A 11 4.766 6.501 5.817 1.00 0.00 O ATOM 140 OD2 ASP A 11 6.273 7.174 4.368 1.00 0.00 O ATOM 0 H ASP A 11 5.834 3.175 2.230 1.00 0.00 H new ATOM 0 HA ASP A 11 6.155 4.065 5.037 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.249 5.556 2.758 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.846 5.232 3.757 1.00 0.00 H new ATOM 145 N ASP A 12 3.830 3.123 5.689 1.00 0.00 N ATOM 146 CA ASP A 12 2.751 2.252 6.139 1.00 0.00 C ATOM 147 C ASP A 12 1.390 2.917 5.953 1.00 0.00 C ATOM 148 O ASP A 12 0.395 2.249 5.677 1.00 0.00 O ATOM 149 CB ASP A 12 2.951 1.877 7.609 1.00 0.00 C ATOM 150 CG ASP A 12 2.996 3.092 8.514 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.792 4.012 8.233 1.00 0.00 O ATOM 152 OD2 ASP A 12 2.236 3.123 9.505 1.00 0.00 O ATOM 0 H ASP A 12 4.094 3.847 6.357 1.00 0.00 H new ATOM 0 HA ASP A 12 2.775 1.348 5.531 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.141 1.220 7.927 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.878 1.314 7.715 1.00 0.00 H new ATOM 157 N MET A 13 1.353 4.237 6.112 1.00 0.00 N ATOM 158 CA MET A 13 0.109 4.987 5.968 1.00 0.00 C ATOM 159 C MET A 13 0.021 5.656 4.598 1.00 0.00 C ATOM 160 O MET A 13 -1.072 5.906 4.090 1.00 0.00 O ATOM 161 CB MET A 13 -0.004 6.041 7.073 1.00 0.00 C ATOM 162 CG MET A 13 -1.073 5.723 8.108 1.00 0.00 C ATOM 163 SD MET A 13 -2.058 7.164 8.558 1.00 0.00 S ATOM 164 CE MET A 13 -3.263 7.179 7.232 1.00 0.00 C ATOM 0 H MET A 13 2.167 4.808 6.340 1.00 0.00 H new ATOM 0 HA MET A 13 -0.719 4.283 6.056 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.959 6.135 7.574 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.224 7.008 6.621 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.731 4.946 7.718 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.598 5.319 9.002 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.629 8.195 7.085 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.797 6.825 6.313 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.097 6.527 7.491 1.00 0.00 H new ATOM 174 N GLN A 14 1.174 5.945 4.003 1.00 0.00 N ATOM 175 CA GLN A 14 1.216 6.589 2.693 1.00 0.00 C ATOM 176 C GLN A 14 0.463 5.764 1.653 1.00 0.00 C ATOM 177 O GLN A 14 -0.488 6.245 1.037 1.00 0.00 O ATOM 178 CB GLN A 14 2.665 6.793 2.247 1.00 0.00 C ATOM 179 CG GLN A 14 2.835 7.910 1.230 1.00 0.00 C ATOM 180 CD GLN A 14 3.886 8.922 1.643 1.00 0.00 C ATOM 181 OE1 GLN A 14 5.067 8.771 1.330 1.00 0.00 O ATOM 182 NE2 GLN A 14 3.460 9.963 2.350 1.00 0.00 N ATOM 0 H GLN A 14 2.090 5.745 4.405 1.00 0.00 H new ATOM 0 HA GLN A 14 0.729 7.560 2.780 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.278 7.012 3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 14 3.040 5.863 1.819 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.109 7.480 0.267 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.881 8.419 1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.472 10.048 2.587 1.00 0.00 H new ATOM 0 HE22 GLN A 14 4.121 10.677 2.656 1.00 0.00 H new ATOM 191 N CYS A 15 0.892 4.520 1.463 1.00 0.00 N ATOM 192 CA CYS A 15 0.255 3.631 0.497 1.00 0.00 C ATOM 193 C CYS A 15 -1.191 3.349 0.890 1.00 0.00 C ATOM 194 O CYS A 15 -2.045 3.121 0.032 1.00 0.00 O ATOM 195 CB CYS A 15 1.033 2.319 0.390 1.00 0.00 C ATOM 196 SG CYS A 15 0.778 1.426 -1.178 1.00 0.00 S ATOM 0 H CYS A 15 1.677 4.105 1.965 1.00 0.00 H new ATOM 0 HA CYS A 15 0.258 4.127 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.096 2.529 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.744 1.670 1.216 1.00 0.00 H new ATOM 201 N HIS A 16 -1.460 3.366 2.192 1.00 0.00 N ATOM 202 CA HIS A 16 -2.804 3.112 2.700 1.00 0.00 C ATOM 203 C HIS A 16 -3.806 4.102 2.110 1.00 0.00 C ATOM 204 O HIS A 16 -4.901 3.718 1.698 1.00 0.00 O ATOM 205 CB HIS A 16 -2.814 3.195 4.232 1.00 0.00 C ATOM 206 CG HIS A 16 -4.187 3.264 4.829 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.791 2.195 5.456 1.00 0.00 N ATOM 208 CD2 HIS A 16 -5.075 4.285 4.891 1.00 0.00 C ATOM 209 CE1 HIS A 16 -5.991 2.555 5.877 1.00 0.00 C ATOM 210 NE2 HIS A 16 -6.186 3.818 5.548 1.00 0.00 N ATOM 0 H HIS A 16 -0.765 3.553 2.915 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.100 2.108 2.397 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.296 2.325 4.636 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.249 4.074 4.542 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.377 1.271 5.576 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.935 5.281 4.497 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.693 1.923 6.401 1.00 0.00 H new ATOM 219 N ASN A 17 -3.424 5.374 2.075 1.00 0.00 N ATOM 220 CA ASN A 17 -4.289 6.423 1.540 1.00 0.00 C ATOM 221 C ASN A 17 -4.760 6.084 0.128 1.00 0.00 C ATOM 222 O ASN A 17 -5.939 6.228 -0.194 1.00 0.00 O ATOM 223 CB ASN A 17 -3.554 7.764 1.535 1.00 0.00 C ATOM 224 CG ASN A 17 -3.756 8.540 2.822 1.00 0.00 C ATOM 225 OD1 ASN A 17 -4.419 9.576 2.837 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.184 8.040 3.911 1.00 0.00 N ATOM 0 H ASN A 17 -2.520 5.705 2.411 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.165 6.495 2.184 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.489 7.591 1.382 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.903 8.363 0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.286 8.518 4.806 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.643 7.177 3.852 1.00 0.00 H new ATOM 233 N HIS A 18 -3.831 5.636 -0.711 1.00 0.00 N ATOM 234 CA HIS A 18 -4.152 5.279 -2.089 1.00 0.00 C ATOM 235 C HIS A 18 -5.226 4.195 -2.136 1.00 0.00 C ATOM 236 O HIS A 18 -6.298 4.393 -2.708 1.00 0.00 O ATOM 237 CB HIS A 18 -2.894 4.803 -2.820 1.00 0.00 C ATOM 238 CG HIS A 18 -3.155 4.308 -4.210 1.00 0.00 C ATOM 239 ND1 HIS A 18 -4.351 4.505 -4.867 1.00 0.00 N ATOM 240 CD2 HIS A 18 -2.366 3.617 -5.067 1.00 0.00 C ATOM 241 CE1 HIS A 18 -4.287 3.956 -6.067 1.00 0.00 C ATOM 242 NE2 HIS A 18 -3.094 3.412 -6.214 1.00 0.00 N ATOM 0 H HIS A 18 -2.850 5.512 -0.461 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.539 6.167 -2.588 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.178 5.624 -2.865 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.428 4.005 -2.241 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.354 3.289 -4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.077 3.953 -6.803 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.765 2.919 -7.044 1.00 0.00 H new ATOM 251 N CYS A 19 -4.929 3.048 -1.536 1.00 0.00 N ATOM 252 CA CYS A 19 -5.865 1.930 -1.514 1.00 0.00 C ATOM 253 C CYS A 19 -7.052 2.208 -0.591 1.00 0.00 C ATOM 254 O CYS A 19 -8.029 1.459 -0.585 1.00 0.00 O ATOM 255 CB CYS A 19 -5.151 0.651 -1.073 1.00 0.00 C ATOM 256 SG CYS A 19 -6.177 -0.849 -1.191 1.00 0.00 S ATOM 0 H CYS A 19 -4.046 2.868 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.249 1.800 -2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.258 0.517 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.817 0.770 -0.042 1.00 0.00 H new ATOM 261 N LYS A 20 -6.965 3.283 0.190 1.00 0.00 N ATOM 262 CA LYS A 20 -8.034 3.644 1.108 1.00 0.00 C ATOM 263 C LYS A 20 -9.236 4.201 0.344 1.00 0.00 C ATOM 264 O LYS A 20 -10.383 3.876 0.650 1.00 0.00 O ATOM 265 CB LYS A 20 -7.514 4.662 2.135 1.00 0.00 C ATOM 266 CG LYS A 20 -8.491 5.780 2.463 1.00 0.00 C ATOM 267 CD LYS A 20 -7.896 6.770 3.449 1.00 0.00 C ATOM 268 CE LYS A 20 -8.288 6.438 4.879 1.00 0.00 C ATOM 269 NZ LYS A 20 -7.188 6.730 5.838 1.00 0.00 N ATOM 0 H LYS A 20 -6.165 3.916 0.203 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.364 2.751 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.262 4.135 3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.591 5.102 1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.770 6.301 1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.405 5.355 2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.810 6.766 3.359 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.233 7.777 3.203 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.173 7.012 5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.558 5.384 4.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.723 5.842 6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.493 7.359 5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.578 7.194 6.683 1.00 0.00 H new ATOM 283 N SER A 21 -8.963 5.045 -0.646 1.00 0.00 N ATOM 284 CA SER A 21 -10.021 5.649 -1.448 1.00 0.00 C ATOM 285 C SER A 21 -10.412 4.743 -2.612 1.00 0.00 C ATOM 286 O SER A 21 -10.342 5.141 -3.776 1.00 0.00 O ATOM 287 CB SER A 21 -9.573 7.015 -1.975 1.00 0.00 C ATOM 288 OG SER A 21 -10.676 7.892 -2.120 1.00 0.00 O ATOM 0 H SER A 21 -8.019 5.326 -0.912 1.00 0.00 H new ATOM 0 HA SER A 21 -10.894 5.782 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.845 7.451 -1.291 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.074 6.892 -2.936 1.00 0.00 H new ATOM 0 HG SER A 21 -10.364 8.758 -2.456 1.00 0.00 H new ATOM 294 N ILE A 22 -10.827 3.522 -2.291 1.00 0.00 N ATOM 295 CA ILE A 22 -11.233 2.561 -3.308 1.00 0.00 C ATOM 296 C ILE A 22 -12.391 1.700 -2.815 1.00 0.00 C ATOM 297 O ILE A 22 -12.440 1.318 -1.645 1.00 0.00 O ATOM 298 CB ILE A 22 -10.062 1.647 -3.717 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.834 2.487 -4.080 1.00 0.00 C ATOM 300 CG2 ILE A 22 -10.466 0.756 -4.883 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.653 1.667 -4.551 1.00 0.00 C ATOM 0 H ILE A 22 -10.891 3.175 -1.334 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.554 3.134 -4.178 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.806 1.009 -2.871 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.108 3.196 -4.862 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.535 3.072 -3.210 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.628 0.117 -5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.314 0.137 -4.591 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.746 1.376 -5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.822 2.330 -4.790 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.352 0.977 -3.763 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.934 1.102 -5.440 1.00 0.00 H new ATOM 313 N LYS A 23 -13.322 1.399 -3.713 1.00 0.00 N ATOM 314 CA LYS A 23 -14.483 0.585 -3.368 1.00 0.00 C ATOM 315 C LYS A 23 -14.056 -0.788 -2.861 1.00 0.00 C ATOM 316 O LYS A 23 -13.279 -1.488 -3.511 1.00 0.00 O ATOM 317 CB LYS A 23 -15.402 0.431 -4.581 1.00 0.00 C ATOM 318 CG LYS A 23 -15.802 1.754 -5.214 1.00 0.00 C ATOM 319 CD LYS A 23 -16.728 1.548 -6.403 1.00 0.00 C ATOM 320 CE LYS A 23 -18.135 2.048 -6.109 1.00 0.00 C ATOM 321 NZ LYS A 23 -19.054 0.936 -5.741 1.00 0.00 N ATOM 0 H LYS A 23 -13.296 1.706 -4.685 1.00 0.00 H new ATOM 0 HA LYS A 23 -15.026 1.092 -2.571 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.902 -0.184 -5.329 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.302 -0.104 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.297 2.379 -4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.909 2.289 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.329 2.072 -7.271 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.763 0.489 -6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.100 2.774 -5.297 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -18.526 2.567 -6.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -20.002 1.318 -5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -19.108 0.256 -6.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.695 0.456 -4.891 1.00 0.00 H new ATOM 335 N GLY A 24 -14.571 -1.169 -1.696 1.00 0.00 N ATOM 336 CA GLY A 24 -14.233 -2.458 -1.121 1.00 0.00 C ATOM 337 C GLY A 24 -13.086 -2.373 -0.133 1.00 0.00 C ATOM 338 O GLY A 24 -13.258 -2.647 1.054 1.00 0.00 O ATOM 0 H GLY A 24 -15.216 -0.608 -1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.109 -2.869 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.969 -3.150 -1.920 1.00 0.00 H new ATOM 342 N TYR A 25 -11.912 -1.993 -0.627 1.00 0.00 N ATOM 343 CA TYR A 25 -10.729 -1.874 0.221 1.00 0.00 C ATOM 344 C TYR A 25 -10.932 -0.808 1.293 1.00 0.00 C ATOM 345 O TYR A 25 -11.548 0.227 1.044 1.00 0.00 O ATOM 346 CB TYR A 25 -9.497 -1.533 -0.623 1.00 0.00 C ATOM 347 CG TYR A 25 -9.436 -2.263 -1.949 1.00 0.00 C ATOM 348 CD1 TYR A 25 -9.981 -3.534 -2.093 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.833 -1.679 -3.055 1.00 0.00 C ATOM 350 CE1 TYR A 25 -9.926 -4.201 -3.302 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.774 -2.339 -4.268 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.321 -3.600 -4.385 1.00 0.00 C ATOM 353 OH TYR A 25 -9.265 -4.261 -5.591 1.00 0.00 O ATOM 0 H TYR A 25 -11.754 -1.762 -1.608 1.00 0.00 H new ATOM 0 HA TYR A 25 -10.570 -2.834 0.711 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.484 -0.459 -0.810 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.600 -1.768 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.455 -4.008 -1.246 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.403 -0.692 -2.966 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.355 -5.188 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.302 -1.870 -5.119 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.807 -3.699 -6.251 1.00 0.00 H new ATOM 363 N LYS A 26 -10.406 -1.070 2.485 1.00 0.00 N ATOM 364 CA LYS A 26 -10.527 -0.132 3.596 1.00 0.00 C ATOM 365 C LYS A 26 -9.196 0.566 3.858 1.00 0.00 C ATOM 366 O LYS A 26 -9.161 1.733 4.249 1.00 0.00 O ATOM 367 CB LYS A 26 -10.993 -0.859 4.858 1.00 0.00 C ATOM 368 CG LYS A 26 -11.863 -0.002 5.764 1.00 0.00 C ATOM 369 CD LYS A 26 -13.338 -0.132 5.412 1.00 0.00 C ATOM 370 CE LYS A 26 -14.116 -0.835 6.513 1.00 0.00 C ATOM 371 NZ LYS A 26 -14.072 -2.316 6.366 1.00 0.00 N ATOM 0 H LYS A 26 -9.892 -1.923 2.707 1.00 0.00 H new ATOM 0 HA LYS A 26 -11.268 0.621 3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.550 -1.751 4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.120 -1.195 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.709 -0.297 6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.559 1.041 5.680 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.761 0.858 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.443 -0.687 4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.706 -0.554 7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -15.153 -0.499 6.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.614 -2.758 7.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.486 -2.587 5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.085 -2.640 6.408 1.00 0.00 H new ATOM 385 N GLY A 27 -8.103 -0.158 3.637 1.00 0.00 N ATOM 386 CA GLY A 27 -6.783 0.405 3.850 1.00 0.00 C ATOM 387 C GLY A 27 -5.785 -0.055 2.806 1.00 0.00 C ATOM 388 O GLY A 27 -6.086 -0.063 1.613 1.00 0.00 O ATOM 0 H GLY A 27 -8.109 -1.125 3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.848 1.493 3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.426 0.122 4.840 1.00 0.00 H new ATOM 392 N GLY A 28 -4.594 -0.441 3.253 1.00 0.00 N ATOM 393 CA GLY A 28 -3.571 -0.900 2.331 1.00 0.00 C ATOM 394 C GLY A 28 -2.250 -1.182 3.020 1.00 0.00 C ATOM 395 O GLY A 28 -1.971 -0.639 4.089 1.00 0.00 O ATOM 0 H GLY A 28 -4.319 -0.444 4.235 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.917 -1.805 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.420 -0.147 1.557 1.00 0.00 H new ATOM 399 N TYR A 29 -1.434 -2.031 2.403 1.00 0.00 N ATOM 400 CA TYR A 29 -0.134 -2.384 2.961 1.00 0.00 C ATOM 401 C TYR A 29 0.821 -2.841 1.863 1.00 0.00 C ATOM 402 O TYR A 29 0.498 -2.766 0.677 1.00 0.00 O ATOM 403 CB TYR A 29 -0.288 -3.486 4.011 1.00 0.00 C ATOM 404 CG TYR A 29 -0.808 -4.789 3.450 1.00 0.00 C ATOM 405 CD1 TYR A 29 -2.131 -4.915 3.044 1.00 0.00 C ATOM 406 CD2 TYR A 29 0.024 -5.895 3.323 1.00 0.00 C ATOM 407 CE1 TYR A 29 -2.610 -6.105 2.529 1.00 0.00 C ATOM 408 CE2 TYR A 29 -0.447 -7.088 2.810 1.00 0.00 C ATOM 409 CZ TYR A 29 -1.764 -7.188 2.414 1.00 0.00 C ATOM 410 OH TYR A 29 -2.237 -8.374 1.902 1.00 0.00 O ATOM 0 H TYR A 29 -1.650 -2.487 1.517 1.00 0.00 H new ATOM 0 HA TYR A 29 0.284 -1.496 3.436 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.678 -3.664 4.483 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.966 -3.140 4.792 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.796 -4.069 3.132 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.057 -5.820 3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.641 -6.186 2.218 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.213 -7.938 2.720 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.514 -9.035 1.887 1.00 0.00 H new ATOM 420 N CYS A 30 1.997 -3.315 2.263 1.00 0.00 N ATOM 421 CA CYS A 30 2.994 -3.784 1.309 1.00 0.00 C ATOM 422 C CYS A 30 3.380 -5.235 1.581 1.00 0.00 C ATOM 423 O CYS A 30 3.172 -5.749 2.680 1.00 0.00 O ATOM 424 CB CYS A 30 4.237 -2.891 1.354 1.00 0.00 C ATOM 425 SG CYS A 30 4.625 -2.085 -0.234 1.00 0.00 S ATOM 0 H CYS A 30 2.282 -3.384 3.240 1.00 0.00 H new ATOM 0 HA CYS A 30 2.554 -3.731 0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.094 -2.123 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.092 -3.491 1.664 1.00 0.00 H new ATOM 430 N ALA A 31 3.941 -5.886 0.567 1.00 0.00 N ATOM 431 CA ALA A 31 4.359 -7.278 0.686 1.00 0.00 C ATOM 432 C ALA A 31 5.672 -7.520 -0.052 1.00 0.00 C ATOM 433 O ALA A 31 6.233 -6.606 -0.657 1.00 0.00 O ATOM 434 CB ALA A 31 3.275 -8.199 0.147 1.00 0.00 C ATOM 0 H ALA A 31 4.117 -5.471 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 31 4.518 -7.497 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.598 -9.236 0.241 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.357 -8.052 0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.092 -7.970 -0.903 1.00 0.00 H new ATOM 440 N LYS A 32 6.156 -8.756 0.001 1.00 0.00 N ATOM 441 CA LYS A 32 7.402 -9.120 -0.664 1.00 0.00 C ATOM 442 C LYS A 32 8.568 -8.288 -0.137 1.00 0.00 C ATOM 443 O LYS A 32 9.507 -7.983 -0.872 1.00 0.00 O ATOM 444 CB LYS A 32 7.267 -8.936 -2.178 1.00 0.00 C ATOM 445 CG LYS A 32 7.484 -10.217 -2.967 1.00 0.00 C ATOM 446 CD LYS A 32 6.170 -10.930 -3.243 1.00 0.00 C ATOM 447 CE LYS A 32 5.658 -10.634 -4.643 1.00 0.00 C ATOM 448 NZ LYS A 32 4.236 -11.042 -4.812 1.00 0.00 N ATOM 0 H LYS A 32 5.704 -9.524 0.498 1.00 0.00 H new ATOM 0 HA LYS A 32 7.607 -10.169 -0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.274 -8.545 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.986 -8.188 -2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.979 -9.985 -3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.149 -10.879 -2.412 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.306 -12.005 -3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.426 -10.620 -2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.757 -9.568 -4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.275 -11.157 -5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.925 -10.823 -5.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.145 -12.064 -4.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.643 -10.524 -4.132 1.00 0.00 H new ATOM 462 N GLY A 33 8.502 -7.925 1.139 1.00 0.00 N ATOM 463 CA GLY A 33 9.561 -7.134 1.740 1.00 0.00 C ATOM 464 C GLY A 33 9.275 -5.643 1.700 1.00 0.00 C ATOM 465 O GLY A 33 9.904 -4.867 2.419 1.00 0.00 O ATOM 0 H GLY A 33 7.735 -8.164 1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.698 -7.446 2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.498 -7.334 1.220 1.00 0.00 H new ATOM 469 N GLY A 34 8.325 -5.241 0.861 1.00 0.00 N ATOM 470 CA GLY A 34 7.978 -3.835 0.753 1.00 0.00 C ATOM 471 C GLY A 34 8.094 -3.303 -0.665 1.00 0.00 C ATOM 472 O GLY A 34 8.039 -2.092 -0.884 1.00 0.00 O ATOM 0 H GLY A 34 7.790 -5.863 0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.957 -3.690 1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.628 -3.255 1.407 1.00 0.00 H new ATOM 476 N PHE A 35 8.254 -4.203 -1.632 1.00 0.00 N ATOM 477 CA PHE A 35 8.376 -3.809 -3.031 1.00 0.00 C ATOM 478 C PHE A 35 7.052 -3.988 -3.777 1.00 0.00 C ATOM 479 O PHE A 35 6.967 -3.710 -4.974 1.00 0.00 O ATOM 480 CB PHE A 35 9.475 -4.626 -3.716 1.00 0.00 C ATOM 481 CG PHE A 35 10.773 -3.885 -3.857 1.00 0.00 C ATOM 482 CD1 PHE A 35 10.885 -2.817 -4.733 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.882 -4.257 -3.115 1.00 0.00 C ATOM 484 CE1 PHE A 35 12.079 -2.134 -4.866 1.00 0.00 C ATOM 485 CE2 PHE A 35 13.079 -3.578 -3.244 1.00 0.00 C ATOM 486 CZ PHE A 35 13.178 -2.514 -4.119 1.00 0.00 C ATOM 0 H PHE A 35 8.302 -5.209 -1.472 1.00 0.00 H new ATOM 0 HA PHE A 35 8.641 -2.752 -3.059 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.647 -5.539 -3.146 1.00 0.00 H new ATOM 0 HB3 PHE A 35 9.129 -4.928 -4.705 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.029 -2.515 -5.319 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.811 -5.087 -2.428 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.153 -1.304 -5.553 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.937 -3.879 -2.661 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.112 -1.980 -4.219 1.00 0.00 H new ATOM 496 N VAL A 36 6.025 -4.454 -3.071 1.00 0.00 N ATOM 497 CA VAL A 36 4.717 -4.669 -3.679 1.00 0.00 C ATOM 498 C VAL A 36 3.595 -4.202 -2.756 1.00 0.00 C ATOM 499 O VAL A 36 3.402 -4.750 -1.672 1.00 0.00 O ATOM 500 CB VAL A 36 4.500 -6.156 -4.022 1.00 0.00 C ATOM 501 CG1 VAL A 36 3.146 -6.369 -4.683 1.00 0.00 C ATOM 502 CG2 VAL A 36 5.623 -6.667 -4.913 1.00 0.00 C ATOM 0 H VAL A 36 6.074 -4.689 -2.080 1.00 0.00 H new ATOM 0 HA VAL A 36 4.693 -4.082 -4.597 1.00 0.00 H new ATOM 0 HB VAL A 36 4.513 -6.726 -3.093 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.017 -7.426 -4.915 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.355 -6.047 -4.005 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.095 -5.786 -5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.453 -7.718 -5.145 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.645 -6.090 -5.838 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.576 -6.559 -4.395 1.00 0.00 H new ATOM 512 N CYS A 37 2.854 -3.189 -3.195 1.00 0.00 N ATOM 513 CA CYS A 37 1.748 -2.657 -2.406 1.00 0.00 C ATOM 514 C CYS A 37 0.426 -3.286 -2.836 1.00 0.00 C ATOM 515 O CYS A 37 -0.114 -2.958 -3.893 1.00 0.00 O ATOM 516 CB CYS A 37 1.677 -1.133 -2.544 1.00 0.00 C ATOM 517 SG CYS A 37 1.924 -0.237 -0.977 1.00 0.00 S ATOM 0 H CYS A 37 2.999 -2.721 -4.090 1.00 0.00 H new ATOM 0 HA CYS A 37 1.925 -2.907 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.432 -0.807 -3.260 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.706 -0.860 -2.958 1.00 0.00 H new ATOM 522 N LYS A 38 -0.085 -4.195 -2.013 1.00 0.00 N ATOM 523 CA LYS A 38 -1.340 -4.876 -2.308 1.00 0.00 C ATOM 524 C LYS A 38 -2.525 -4.106 -1.736 1.00 0.00 C ATOM 525 O LYS A 38 -2.353 -3.088 -1.067 1.00 0.00 O ATOM 526 CB LYS A 38 -1.320 -6.297 -1.741 1.00 0.00 C ATOM 527 CG LYS A 38 -0.011 -7.031 -1.985 1.00 0.00 C ATOM 528 CD LYS A 38 -0.196 -8.538 -1.915 1.00 0.00 C ATOM 529 CE LYS A 38 -0.775 -9.090 -3.206 1.00 0.00 C ATOM 530 NZ LYS A 38 0.279 -9.334 -4.229 1.00 0.00 N ATOM 0 H LYS A 38 0.351 -4.477 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.450 -4.926 -3.391 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.508 -6.254 -0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.135 -6.868 -2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.384 -6.757 -2.963 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.726 -6.719 -1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.763 -9.014 -1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.856 -8.786 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.302 -10.022 -2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.510 -8.390 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.158 -9.710 -5.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.765 -8.441 -4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.967 -10.022 -3.861 1.00 0.00 H new ATOM 544 N CYS A 39 -3.729 -4.602 -2.007 1.00 0.00 N ATOM 545 CA CYS A 39 -4.946 -3.962 -1.521 1.00 0.00 C ATOM 546 C CYS A 39 -5.768 -4.931 -0.678 1.00 0.00 C ATOM 547 O CYS A 39 -5.341 -6.055 -0.411 1.00 0.00 O ATOM 548 CB CYS A 39 -5.782 -3.452 -2.696 1.00 0.00 C ATOM 549 SG CYS A 39 -5.650 -1.657 -2.977 1.00 0.00 S ATOM 0 H CYS A 39 -3.887 -5.444 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.660 -3.117 -0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.474 -3.975 -3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.828 -3.706 -2.522 1.00 0.00 H new ATOM 554 N TYR A 40 -6.950 -4.488 -0.262 1.00 0.00 N ATOM 555 CA TYR A 40 -7.832 -5.316 0.551 1.00 0.00 C ATOM 556 C TYR A 40 -8.918 -5.961 -0.306 1.00 0.00 C ATOM 557 O TYR A 40 -8.684 -6.140 -1.519 1.00 0.00 O ATOM 558 CB TYR A 40 -8.471 -4.478 1.660 1.00 0.00 C ATOM 559 CG TYR A 40 -7.555 -4.236 2.838 1.00 0.00 C ATOM 560 CD1 TYR A 40 -6.290 -3.690 2.657 1.00 0.00 C ATOM 561 CD2 TYR A 40 -7.954 -4.555 4.129 1.00 0.00 C ATOM 562 CE1 TYR A 40 -5.449 -3.470 3.730 1.00 0.00 C ATOM 563 CE2 TYR A 40 -7.118 -4.336 5.208 1.00 0.00 C ATOM 564 CZ TYR A 40 -5.867 -3.793 5.003 1.00 0.00 C ATOM 565 OH TYR A 40 -5.032 -3.575 6.075 1.00 0.00 O ATOM 566 OXT TYR A 40 -9.991 -6.282 0.245 1.00 0.00 O ATOM 0 H TYR A 40 -7.319 -3.561 -0.475 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.233 -6.108 1.001 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.779 -3.518 1.247 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -9.374 -4.980 2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.959 -3.434 1.661 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -8.933 -4.981 4.293 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -4.468 -3.047 3.572 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -7.443 -4.589 6.206 1.00 0.00 H new ATOM 0 HH TYR A 40 -5.479 -3.856 6.900 1.00 0.00 H new