USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=6 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 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.12 X(o=-1.1,f=-1.1) USER MOD Single : A 16 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-0.76) USER MOD Single : A 17 ASN : amide:sc=-0.00128 X(o=-0.0013,f=-0.059) USER MOD Single : A 18 HIS : no HD1:sc= -0.55 X(o=-0.55,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.0429 (180deg=-0.235) 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+ -169:sc= 0 (180deg=-0.0899) 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 3.515 3.762 -5.306 1.00 0.00 N ATOM 11 CA PHE A 2 2.335 4.425 -4.765 1.00 0.00 C ATOM 12 C PHE A 2 2.511 4.726 -3.280 1.00 0.00 C ATOM 13 O PHE A 2 1.544 4.741 -2.519 1.00 0.00 O ATOM 14 CB PHE A 2 1.092 3.557 -4.976 1.00 0.00 C ATOM 15 CG PHE A 2 0.994 2.973 -6.357 1.00 0.00 C ATOM 16 CD1 PHE A 2 1.235 3.757 -7.474 1.00 0.00 C ATOM 17 CD2 PHE A 2 0.663 1.640 -6.538 1.00 0.00 C ATOM 18 CE1 PHE A 2 1.145 3.224 -8.746 1.00 0.00 C ATOM 19 CE2 PHE A 2 0.571 1.100 -7.806 1.00 0.00 C ATOM 20 CZ PHE A 2 0.812 1.893 -8.912 1.00 0.00 C ATOM 0 HA PHE A 2 2.206 5.368 -5.296 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.097 2.746 -4.247 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.203 4.156 -4.780 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.496 4.797 -7.349 1.00 0.00 H new ATOM 0 HD2 PHE A 2 0.475 1.015 -5.677 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.334 3.846 -9.608 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.311 0.059 -7.933 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.740 1.473 -9.904 1.00 0.00 H new ATOM 30 N GLY A 3 3.754 4.964 -2.873 1.00 0.00 N ATOM 31 CA GLY A 3 4.035 5.261 -1.481 1.00 0.00 C ATOM 32 C GLY A 3 5.160 4.412 -0.923 1.00 0.00 C ATOM 33 O GLY A 3 5.871 4.833 -0.010 1.00 0.00 O ATOM 0 H GLY A 3 4.572 4.956 -3.483 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.296 6.315 -1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.134 5.100 -0.889 1.00 0.00 H new ATOM 37 N CYS A 4 5.323 3.213 -1.471 1.00 0.00 N ATOM 38 CA CYS A 4 6.369 2.302 -1.023 1.00 0.00 C ATOM 39 C CYS A 4 7.554 2.320 -1.984 1.00 0.00 C ATOM 40 O CYS A 4 7.397 2.083 -3.182 1.00 0.00 O ATOM 41 CB CYS A 4 5.817 0.880 -0.897 1.00 0.00 C ATOM 42 SG CYS A 4 6.327 0.017 0.624 1.00 0.00 S ATOM 0 H CYS A 4 4.743 2.849 -2.227 1.00 0.00 H new ATOM 0 HA CYS A 4 6.714 2.636 -0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.728 0.920 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.142 0.298 -1.759 1.00 0.00 H new ATOM 47 N ASN A 5 8.738 2.605 -1.451 1.00 0.00 N ATOM 48 CA ASN A 5 9.948 2.655 -2.264 1.00 0.00 C ATOM 49 C ASN A 5 11.035 1.758 -1.680 1.00 0.00 C ATOM 50 O ASN A 5 11.971 2.237 -1.039 1.00 0.00 O ATOM 51 CB ASN A 5 10.458 4.093 -2.365 1.00 0.00 C ATOM 52 CG ASN A 5 9.836 4.847 -3.523 1.00 0.00 C ATOM 53 OD1 ASN A 5 10.466 5.046 -4.561 1.00 0.00 O ATOM 54 ND2 ASN A 5 8.589 5.273 -3.350 1.00 0.00 N ATOM 0 H ASN A 5 8.885 2.804 -0.462 1.00 0.00 H new ATOM 0 HA ASN A 5 9.701 2.292 -3.262 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.242 4.618 -1.435 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.542 4.084 -2.481 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.118 5.787 -4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.103 5.086 -2.473 1.00 0.00 H new ATOM 61 N GLY A 6 10.908 0.455 -1.910 1.00 0.00 N ATOM 62 CA GLY A 6 11.888 -0.487 -1.402 1.00 0.00 C ATOM 63 C GLY A 6 11.625 -0.882 0.040 1.00 0.00 C ATOM 64 O GLY A 6 10.916 -0.177 0.758 1.00 0.00 O ATOM 0 H GLY A 6 10.144 0.035 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.885 -1.381 -2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.883 -0.048 -1.479 1.00 0.00 H new ATOM 68 N PRO A 7 12.186 -2.013 0.495 1.00 0.00 N ATOM 69 CA PRO A 7 12.000 -2.493 1.868 1.00 0.00 C ATOM 70 C PRO A 7 12.604 -1.544 2.900 1.00 0.00 C ATOM 71 O PRO A 7 12.017 -1.304 3.954 1.00 0.00 O ATOM 72 CB PRO A 7 12.737 -3.841 1.894 1.00 0.00 C ATOM 73 CG PRO A 7 12.937 -4.211 0.463 1.00 0.00 C ATOM 74 CD PRO A 7 13.042 -2.916 -0.289 1.00 0.00 C ATOM 0 HA PRO A 7 10.943 -2.569 2.125 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.691 -3.757 2.415 1.00 0.00 H new ATOM 0 HB3 PRO A 7 12.153 -4.598 2.418 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.839 -4.809 0.337 1.00 0.00 H new ATOM 0 HG3 PRO A 7 12.104 -4.810 0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.071 -2.558 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.691 -3.015 -1.316 1.00 0.00 H new ATOM 82 N TRP A 8 13.781 -1.011 2.588 1.00 0.00 N ATOM 83 CA TRP A 8 14.468 -0.092 3.489 1.00 0.00 C ATOM 84 C TRP A 8 13.650 1.175 3.716 1.00 0.00 C ATOM 85 O TRP A 8 13.480 1.619 4.851 1.00 0.00 O ATOM 86 CB TRP A 8 15.847 0.269 2.932 1.00 0.00 C ATOM 87 CG TRP A 8 15.828 0.629 1.478 1.00 0.00 C ATOM 88 CD1 TRP A 8 15.611 1.865 0.942 1.00 0.00 C ATOM 89 CD2 TRP A 8 16.036 -0.257 0.372 1.00 0.00 C ATOM 90 NE1 TRP A 8 15.670 1.803 -0.430 1.00 0.00 N ATOM 91 CE2 TRP A 8 15.930 0.510 -0.804 1.00 0.00 C ATOM 92 CE3 TRP A 8 16.303 -1.625 0.261 1.00 0.00 C ATOM 93 CZ2 TRP A 8 16.080 -0.045 -2.072 1.00 0.00 C ATOM 94 CZ3 TRP A 8 16.452 -2.175 -0.999 1.00 0.00 C ATOM 95 CH2 TRP A 8 16.341 -1.386 -2.150 1.00 0.00 C ATOM 0 H TRP A 8 14.279 -1.200 1.718 1.00 0.00 H new ATOM 0 HA TRP A 8 14.590 -0.595 4.448 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.252 1.106 3.500 1.00 0.00 H new ATOM 0 HB3 TRP A 8 16.522 -0.574 3.081 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.421 2.762 1.513 1.00 0.00 H new ATOM 0 HE1 TRP A 8 15.541 2.590 -1.066 1.00 0.00 H new ATOM 0 HE3 TRP A 8 16.391 -2.241 1.144 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 15.993 0.561 -2.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 16.657 -3.231 -1.097 1.00 0.00 H new ATOM 0 HH2 TRP A 8 16.464 -1.845 -3.120 1.00 0.00 H new ATOM 106 N ASP A 9 13.146 1.756 2.631 1.00 0.00 N ATOM 107 CA ASP A 9 12.348 2.975 2.718 1.00 0.00 C ATOM 108 C ASP A 9 10.925 2.733 2.226 1.00 0.00 C ATOM 109 O ASP A 9 10.715 2.265 1.107 1.00 0.00 O ATOM 110 CB ASP A 9 12.999 4.093 1.901 1.00 0.00 C ATOM 111 CG ASP A 9 14.225 4.669 2.582 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.285 4.629 3.829 1.00 0.00 O ATOM 113 OD2 ASP A 9 15.124 5.161 1.870 1.00 0.00 O ATOM 0 H ASP A 9 13.276 1.403 1.683 1.00 0.00 H new ATOM 0 HA ASP A 9 12.303 3.276 3.765 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.279 3.707 0.921 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.272 4.888 1.735 1.00 0.00 H new ATOM 118 N GLU A 10 9.950 3.055 3.070 1.00 0.00 N ATOM 119 CA GLU A 10 8.546 2.872 2.718 1.00 0.00 C ATOM 120 C GLU A 10 7.640 3.702 3.622 1.00 0.00 C ATOM 121 O GLU A 10 8.107 4.349 4.560 1.00 0.00 O ATOM 122 CB GLU A 10 8.162 1.394 2.815 1.00 0.00 C ATOM 123 CG GLU A 10 8.716 0.701 4.049 1.00 0.00 C ATOM 124 CD GLU A 10 8.614 -0.810 3.965 1.00 0.00 C ATOM 125 OE1 GLU A 10 9.374 -1.413 3.178 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.774 -1.389 4.685 1.00 0.00 O ATOM 0 H GLU A 10 10.105 3.443 4.000 1.00 0.00 H new ATOM 0 HA GLU A 10 8.412 3.211 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.075 1.309 2.818 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.520 0.875 1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.760 0.984 4.182 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.177 1.049 4.930 1.00 0.00 H new ATOM 133 N ASP A 11 6.343 3.675 3.334 1.00 0.00 N ATOM 134 CA ASP A 11 5.368 4.423 4.120 1.00 0.00 C ATOM 135 C ASP A 11 3.997 3.755 4.058 1.00 0.00 C ATOM 136 O ASP A 11 3.520 3.394 2.981 1.00 0.00 O ATOM 137 CB ASP A 11 5.269 5.863 3.615 1.00 0.00 C ATOM 138 CG ASP A 11 4.593 6.781 4.616 1.00 0.00 C ATOM 139 OD1 ASP A 11 5.271 7.226 5.566 1.00 0.00 O ATOM 140 OD2 ASP A 11 3.386 7.054 4.450 1.00 0.00 O ATOM 0 H ASP A 11 5.942 3.143 2.562 1.00 0.00 H new ATOM 0 HA ASP A 11 5.704 4.433 5.157 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.269 6.239 3.399 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.713 5.879 2.678 1.00 0.00 H new ATOM 145 N ASP A 12 3.371 3.589 5.217 1.00 0.00 N ATOM 146 CA ASP A 12 2.057 2.962 5.294 1.00 0.00 C ATOM 147 C ASP A 12 0.953 3.952 4.937 1.00 0.00 C ATOM 148 O ASP A 12 0.078 3.654 4.125 1.00 0.00 O ATOM 149 CB ASP A 12 1.819 2.399 6.697 1.00 0.00 C ATOM 150 CG ASP A 12 2.083 3.424 7.783 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.245 3.863 7.915 1.00 0.00 O ATOM 152 OD2 ASP A 12 1.128 3.786 8.502 1.00 0.00 O ATOM 0 H ASP A 12 3.752 3.880 6.117 1.00 0.00 H new ATOM 0 HA ASP A 12 2.032 2.146 4.572 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.790 2.048 6.775 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.464 1.534 6.853 1.00 0.00 H new ATOM 157 N MET A 13 0.998 5.130 5.552 1.00 0.00 N ATOM 158 CA MET A 13 0.000 6.163 5.301 1.00 0.00 C ATOM 159 C MET A 13 -0.024 6.555 3.827 1.00 0.00 C ATOM 160 O MET A 13 -1.087 6.818 3.262 1.00 0.00 O ATOM 161 CB MET A 13 0.284 7.395 6.163 1.00 0.00 C ATOM 162 CG MET A 13 -0.737 8.510 5.988 1.00 0.00 C ATOM 163 SD MET A 13 -1.620 8.895 7.512 1.00 0.00 S ATOM 164 CE MET A 13 -3.319 8.780 6.958 1.00 0.00 C ATOM 0 H MET A 13 1.715 5.393 6.228 1.00 0.00 H new ATOM 0 HA MET A 13 -0.977 5.759 5.565 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.308 7.097 7.211 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.274 7.779 5.918 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.231 9.407 5.630 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.455 8.222 5.220 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.989 8.993 7.791 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.491 9.503 6.160 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.513 7.774 6.585 1.00 0.00 H new ATOM 174 N GLN A 14 1.151 6.596 3.210 1.00 0.00 N ATOM 175 CA GLN A 14 1.264 6.959 1.802 1.00 0.00 C ATOM 176 C GLN A 14 0.469 5.997 0.924 1.00 0.00 C ATOM 177 O GLN A 14 -0.371 6.417 0.128 1.00 0.00 O ATOM 178 CB GLN A 14 2.732 6.965 1.372 1.00 0.00 C ATOM 179 CG GLN A 14 3.026 7.917 0.224 1.00 0.00 C ATOM 180 CD GLN A 14 4.473 8.368 0.196 1.00 0.00 C ATOM 181 OE1 GLN A 14 4.764 9.551 0.016 1.00 0.00 O ATOM 182 NE2 GLN A 14 5.391 7.425 0.376 1.00 0.00 N ATOM 0 H GLN A 14 2.040 6.382 3.663 1.00 0.00 H new ATOM 0 HA GLN A 14 0.851 7.960 1.677 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.351 7.238 2.227 1.00 0.00 H new ATOM 0 HB3 GLN A 14 3.020 5.956 1.079 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.783 7.428 -0.720 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.379 8.790 0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.106 6.457 0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.381 7.669 0.368 1.00 0.00 H new ATOM 191 N CYS A 15 0.738 4.704 1.074 1.00 0.00 N ATOM 192 CA CYS A 15 0.048 3.683 0.294 1.00 0.00 C ATOM 193 C CYS A 15 -1.384 3.489 0.790 1.00 0.00 C ATOM 194 O CYS A 15 -2.249 3.025 0.046 1.00 0.00 O ATOM 195 CB CYS A 15 0.811 2.358 0.358 1.00 0.00 C ATOM 196 SG CYS A 15 1.369 1.743 -1.264 1.00 0.00 S ATOM 0 H CYS A 15 1.429 4.338 1.729 1.00 0.00 H new ATOM 0 HA CYS A 15 0.008 4.019 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.679 2.481 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.173 1.605 0.820 1.00 0.00 H new ATOM 201 N HIS A 16 -1.628 3.845 2.049 1.00 0.00 N ATOM 202 CA HIS A 16 -2.956 3.707 2.639 1.00 0.00 C ATOM 203 C HIS A 16 -4.000 4.460 1.819 1.00 0.00 C ATOM 204 O HIS A 16 -5.075 3.934 1.531 1.00 0.00 O ATOM 205 CB HIS A 16 -2.951 4.222 4.081 1.00 0.00 C ATOM 206 CG HIS A 16 -3.384 3.199 5.083 1.00 0.00 C ATOM 207 ND1 HIS A 16 -3.091 1.856 4.964 1.00 0.00 N ATOM 208 CD2 HIS A 16 -4.093 3.327 6.230 1.00 0.00 C ATOM 209 CE1 HIS A 16 -3.602 1.203 5.993 1.00 0.00 C ATOM 210 NE2 HIS A 16 -4.214 2.072 6.775 1.00 0.00 N ATOM 0 H HIS A 16 -0.924 4.230 2.679 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.218 2.649 2.639 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.947 4.563 4.333 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.609 5.088 4.151 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.489 4.244 6.640 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.531 0.139 6.165 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.699 1.848 7.644 1.00 0.00 H new ATOM 219 N ASN A 17 -3.675 5.695 1.447 1.00 0.00 N ATOM 220 CA ASN A 17 -4.585 6.520 0.661 1.00 0.00 C ATOM 221 C ASN A 17 -4.939 5.841 -0.657 1.00 0.00 C ATOM 222 O ASN A 17 -6.091 5.869 -1.092 1.00 0.00 O ATOM 223 CB ASN A 17 -3.956 7.889 0.390 1.00 0.00 C ATOM 224 CG ASN A 17 -4.234 8.882 1.502 1.00 0.00 C ATOM 225 OD1 ASN A 17 -5.389 9.178 1.811 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.174 9.402 2.108 1.00 0.00 N ATOM 0 H ASN A 17 -2.789 6.145 1.677 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.502 6.653 1.235 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.879 7.774 0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.341 8.283 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.298 10.076 2.863 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.235 9.127 1.819 1.00 0.00 H new ATOM 233 N HIS A 18 -3.942 5.230 -1.289 1.00 0.00 N ATOM 234 CA HIS A 18 -4.149 4.542 -2.558 1.00 0.00 C ATOM 235 C HIS A 18 -5.092 3.354 -2.386 1.00 0.00 C ATOM 236 O HIS A 18 -6.044 3.191 -3.147 1.00 0.00 O ATOM 237 CB HIS A 18 -2.813 4.068 -3.130 1.00 0.00 C ATOM 238 CG HIS A 18 -2.898 3.613 -4.554 1.00 0.00 C ATOM 239 ND1 HIS A 18 -3.440 2.400 -4.925 1.00 0.00 N ATOM 240 CD2 HIS A 18 -2.510 4.217 -5.702 1.00 0.00 C ATOM 241 CE1 HIS A 18 -3.379 2.277 -6.240 1.00 0.00 C ATOM 242 NE2 HIS A 18 -2.820 3.365 -6.735 1.00 0.00 N ATOM 0 H HIS A 18 -2.983 5.197 -0.943 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.604 5.247 -3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.089 4.879 -3.059 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.435 3.249 -2.518 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.044 5.187 -5.790 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.728 1.430 -6.812 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.646 3.545 -7.724 1.00 0.00 H new ATOM 251 N CYS A 19 -4.817 2.529 -1.381 1.00 0.00 N ATOM 252 CA CYS A 19 -5.639 1.356 -1.109 1.00 0.00 C ATOM 253 C CYS A 19 -7.052 1.763 -0.700 1.00 0.00 C ATOM 254 O CYS A 19 -8.035 1.186 -1.165 1.00 0.00 O ATOM 255 CB CYS A 19 -5.002 0.504 -0.009 1.00 0.00 C ATOM 256 SG CYS A 19 -3.969 -0.861 -0.632 1.00 0.00 S ATOM 0 H CYS A 19 -4.032 2.651 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.701 0.768 -2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.392 1.146 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.791 0.091 0.619 1.00 0.00 H new ATOM 261 N LYS A 20 -7.144 2.761 0.174 1.00 0.00 N ATOM 262 CA LYS A 20 -8.436 3.246 0.648 1.00 0.00 C ATOM 263 C LYS A 20 -9.305 3.723 -0.512 1.00 0.00 C ATOM 264 O LYS A 20 -10.531 3.767 -0.403 1.00 0.00 O ATOM 265 CB LYS A 20 -8.238 4.381 1.654 1.00 0.00 C ATOM 266 CG LYS A 20 -7.777 3.908 3.023 1.00 0.00 C ATOM 267 CD LYS A 20 -7.753 5.048 4.029 1.00 0.00 C ATOM 268 CE LYS A 20 -8.037 4.554 5.437 1.00 0.00 C ATOM 269 NZ LYS A 20 -9.454 4.126 5.602 1.00 0.00 N ATOM 0 H LYS A 20 -6.340 3.249 0.568 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.947 2.417 1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.506 5.084 1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.176 4.925 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.441 3.121 3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.781 3.472 2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.779 5.537 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.493 5.797 3.749 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.376 3.718 5.668 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.812 5.346 6.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.705 4.138 6.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.076 4.778 5.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.572 3.163 5.227 1.00 0.00 H new ATOM 283 N SER A 21 -8.667 4.083 -1.621 1.00 0.00 N ATOM 284 CA SER A 21 -9.388 4.559 -2.798 1.00 0.00 C ATOM 285 C SER A 21 -9.618 3.426 -3.795 1.00 0.00 C ATOM 286 O SER A 21 -9.536 3.628 -5.007 1.00 0.00 O ATOM 287 CB SER A 21 -8.615 5.696 -3.469 1.00 0.00 C ATOM 288 OG SER A 21 -9.497 6.691 -3.960 1.00 0.00 O ATOM 0 H SER A 21 -7.653 4.055 -1.730 1.00 0.00 H new ATOM 0 HA SER A 21 -10.359 4.931 -2.471 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.922 6.140 -2.755 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.017 5.299 -4.289 1.00 0.00 H new ATOM 0 HG SER A 21 -8.979 7.407 -4.383 1.00 0.00 H new ATOM 294 N ILE A 22 -9.906 2.236 -3.277 1.00 0.00 N ATOM 295 CA ILE A 22 -10.149 1.074 -4.122 1.00 0.00 C ATOM 296 C ILE A 22 -11.184 0.146 -3.495 1.00 0.00 C ATOM 297 O ILE A 22 -10.883 -0.592 -2.557 1.00 0.00 O ATOM 298 CB ILE A 22 -8.851 0.284 -4.375 1.00 0.00 C ATOM 299 CG1 ILE A 22 -7.767 1.209 -4.931 1.00 0.00 C ATOM 300 CG2 ILE A 22 -9.106 -0.873 -5.330 1.00 0.00 C ATOM 301 CD1 ILE A 22 -6.442 0.516 -5.162 1.00 0.00 C ATOM 0 H ILE A 22 -9.977 2.052 -2.276 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.529 1.447 -5.073 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.505 -0.126 -3.426 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.113 1.637 -5.872 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.618 2.038 -4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.177 -1.419 -5.496 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -9.849 -1.544 -4.899 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.475 -0.486 -6.280 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.721 1.232 -5.557 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.073 0.112 -4.219 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.576 -0.296 -5.877 1.00 0.00 H new ATOM 313 N LYS A 23 -12.405 0.189 -4.020 1.00 0.00 N ATOM 314 CA LYS A 23 -13.489 -0.648 -3.514 1.00 0.00 C ATOM 315 C LYS A 23 -13.612 -0.532 -1.998 1.00 0.00 C ATOM 316 O LYS A 23 -14.003 -1.484 -1.321 1.00 0.00 O ATOM 317 CB LYS A 23 -13.260 -2.109 -3.909 1.00 0.00 C ATOM 318 CG LYS A 23 -14.546 -2.903 -4.073 1.00 0.00 C ATOM 319 CD LYS A 23 -14.272 -4.396 -4.140 1.00 0.00 C ATOM 320 CE LYS A 23 -15.300 -5.112 -5.003 1.00 0.00 C ATOM 321 NZ LYS A 23 -16.378 -5.732 -4.184 1.00 0.00 N ATOM 0 H LYS A 23 -12.669 0.795 -4.797 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.420 -0.298 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.701 -2.141 -4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.640 -2.589 -3.151 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.215 -2.692 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -15.059 -2.585 -4.981 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.274 -4.566 -4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.284 -4.815 -3.134 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.740 -4.405 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.805 -5.882 -5.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.058 -6.210 -4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.962 -6.426 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.868 -4.994 -3.639 1.00 0.00 H new ATOM 335 N GLY A 24 -13.274 0.640 -1.472 1.00 0.00 N ATOM 336 CA GLY A 24 -13.352 0.861 -0.041 1.00 0.00 C ATOM 337 C GLY A 24 -12.167 0.273 0.701 1.00 0.00 C ATOM 338 O GLY A 24 -11.212 0.980 1.018 1.00 0.00 O ATOM 0 H GLY A 24 -12.947 1.441 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -13.405 1.932 0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.272 0.420 0.342 1.00 0.00 H new ATOM 342 N TYR A 25 -12.233 -1.026 0.981 1.00 0.00 N ATOM 343 CA TYR A 25 -11.158 -1.712 1.692 1.00 0.00 C ATOM 344 C TYR A 25 -10.861 -1.028 3.023 1.00 0.00 C ATOM 345 O TYR A 25 -11.520 -0.057 3.395 1.00 0.00 O ATOM 346 CB TYR A 25 -9.890 -1.756 0.833 1.00 0.00 C ATOM 347 CG TYR A 25 -10.030 -2.566 -0.440 1.00 0.00 C ATOM 348 CD1 TYR A 25 -11.052 -3.497 -0.597 1.00 0.00 C ATOM 349 CD2 TYR A 25 -9.132 -2.398 -1.488 1.00 0.00 C ATOM 350 CE1 TYR A 25 -11.173 -4.235 -1.759 1.00 0.00 C ATOM 351 CE2 TYR A 25 -9.249 -3.132 -2.653 1.00 0.00 C ATOM 352 CZ TYR A 25 -10.270 -4.049 -2.784 1.00 0.00 C ATOM 353 OH TYR A 25 -10.389 -4.782 -3.942 1.00 0.00 O ATOM 0 H TYR A 25 -13.019 -1.624 0.727 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.486 -2.732 1.893 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.606 -0.737 0.572 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.076 -2.172 1.427 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.763 -3.645 0.203 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.330 -1.682 -1.390 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.972 -4.954 -1.864 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.543 -2.988 -3.458 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.675 -4.530 -4.564 1.00 0.00 H new ATOM 363 N LYS A 26 -9.862 -1.539 3.736 1.00 0.00 N ATOM 364 CA LYS A 26 -9.476 -0.978 5.025 1.00 0.00 C ATOM 365 C LYS A 26 -7.979 -0.690 5.066 1.00 0.00 C ATOM 366 O LYS A 26 -7.343 -0.804 6.113 1.00 0.00 O ATOM 367 CB LYS A 26 -9.855 -1.935 6.156 1.00 0.00 C ATOM 368 CG LYS A 26 -11.343 -2.238 6.223 1.00 0.00 C ATOM 369 CD LYS A 26 -11.602 -3.700 6.548 1.00 0.00 C ATOM 370 CE LYS A 26 -11.210 -4.033 7.979 1.00 0.00 C ATOM 371 NZ LYS A 26 -9.907 -4.750 8.046 1.00 0.00 N ATOM 0 H LYS A 26 -9.305 -2.341 3.442 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.012 -0.039 5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.308 -2.869 6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.537 -1.506 7.106 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.809 -1.608 6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.809 -1.988 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.658 -3.925 6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.040 -4.331 5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.149 -3.114 8.562 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.986 -4.648 8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.764 -5.122 9.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.909 -5.538 7.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.136 -4.092 7.811 1.00 0.00 H new ATOM 385 N GLY A 27 -7.422 -0.318 3.918 1.00 0.00 N ATOM 386 CA GLY A 27 -6.004 -0.020 3.843 1.00 0.00 C ATOM 387 C GLY A 27 -5.232 -1.068 3.067 1.00 0.00 C ATOM 388 O GLY A 27 -5.732 -1.614 2.083 1.00 0.00 O ATOM 0 H GLY A 27 -7.928 -0.218 3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.865 0.953 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.597 0.054 4.852 1.00 0.00 H new ATOM 392 N GLY A 28 -4.011 -1.348 3.508 1.00 0.00 N ATOM 393 CA GLY A 28 -3.187 -2.336 2.836 1.00 0.00 C ATOM 394 C GLY A 28 -1.797 -2.433 3.432 1.00 0.00 C ATOM 395 O GLY A 28 -1.489 -1.764 4.418 1.00 0.00 O ATOM 0 H GLY A 28 -3.576 -0.908 4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.673 -3.310 2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.109 -2.081 1.779 1.00 0.00 H new ATOM 399 N TYR A 29 -0.954 -3.268 2.832 1.00 0.00 N ATOM 400 CA TYR A 29 0.410 -3.449 3.310 1.00 0.00 C ATOM 401 C TYR A 29 1.390 -3.529 2.143 1.00 0.00 C ATOM 402 O TYR A 29 1.005 -3.846 1.018 1.00 0.00 O ATOM 403 CB TYR A 29 0.510 -4.710 4.176 1.00 0.00 C ATOM 404 CG TYR A 29 0.539 -6.001 3.385 1.00 0.00 C ATOM 405 CD1 TYR A 29 -0.524 -6.362 2.566 1.00 0.00 C ATOM 406 CD2 TYR A 29 1.631 -6.856 3.458 1.00 0.00 C ATOM 407 CE1 TYR A 29 -0.499 -7.540 1.844 1.00 0.00 C ATOM 408 CE2 TYR A 29 1.663 -8.035 2.738 1.00 0.00 C ATOM 409 CZ TYR A 29 0.596 -8.372 1.933 1.00 0.00 C ATOM 410 OH TYR A 29 0.625 -9.545 1.214 1.00 0.00 O ATOM 0 H TYR A 29 -1.193 -3.829 2.014 1.00 0.00 H new ATOM 0 HA TYR A 29 0.674 -2.584 3.918 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.412 -4.649 4.785 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.337 -4.735 4.862 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.383 -5.712 2.493 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.469 -6.595 4.088 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.334 -7.807 1.213 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.520 -8.689 2.806 1.00 0.00 H new ATOM 0 HH TYR A 29 1.467 -10.015 1.388 1.00 0.00 H new ATOM 420 N CYS A 30 2.657 -3.241 2.418 1.00 0.00 N ATOM 421 CA CYS A 30 3.691 -3.283 1.390 1.00 0.00 C ATOM 422 C CYS A 30 4.184 -4.710 1.175 1.00 0.00 C ATOM 423 O CYS A 30 4.833 -5.291 2.044 1.00 0.00 O ATOM 424 CB CYS A 30 4.860 -2.377 1.778 1.00 0.00 C ATOM 425 SG CYS A 30 4.576 -0.609 1.437 1.00 0.00 S ATOM 0 H CYS A 30 2.993 -2.976 3.344 1.00 0.00 H new ATOM 0 HA CYS A 30 3.258 -2.924 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.066 -2.503 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.751 -2.701 1.240 1.00 0.00 H new ATOM 430 N ALA A 31 3.868 -5.271 0.012 1.00 0.00 N ATOM 431 CA ALA A 31 4.276 -6.631 -0.315 1.00 0.00 C ATOM 432 C ALA A 31 5.635 -6.648 -1.005 1.00 0.00 C ATOM 433 O ALA A 31 6.016 -5.686 -1.674 1.00 0.00 O ATOM 434 CB ALA A 31 3.228 -7.300 -1.192 1.00 0.00 C ATOM 0 H ALA A 31 3.331 -4.804 -0.719 1.00 0.00 H new ATOM 0 HA ALA A 31 4.365 -7.190 0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.546 -8.315 -1.429 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.276 -7.332 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.110 -6.732 -2.115 1.00 0.00 H new ATOM 440 N LYS A 32 6.364 -7.746 -0.835 1.00 0.00 N ATOM 441 CA LYS A 32 7.685 -7.893 -1.436 1.00 0.00 C ATOM 442 C LYS A 32 8.594 -6.730 -1.050 1.00 0.00 C ATOM 443 O LYS A 32 9.483 -6.344 -1.808 1.00 0.00 O ATOM 444 CB LYS A 32 7.567 -7.987 -2.960 1.00 0.00 C ATOM 445 CG LYS A 32 8.117 -9.282 -3.533 1.00 0.00 C ATOM 446 CD LYS A 32 7.334 -9.725 -4.758 1.00 0.00 C ATOM 447 CE LYS A 32 6.307 -10.791 -4.407 1.00 0.00 C ATOM 448 NZ LYS A 32 4.975 -10.198 -4.102 1.00 0.00 N ATOM 0 H LYS A 32 6.061 -8.549 -0.284 1.00 0.00 H new ATOM 0 HA LYS A 32 8.129 -8.813 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.518 -7.891 -3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.096 -7.147 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.165 -9.147 -3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.079 -10.063 -2.773 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.831 -8.865 -5.200 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.021 -10.114 -5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.212 -11.491 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.656 -11.362 -3.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.303 -10.956 -3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.061 -9.549 -3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.630 -9.674 -4.931 1.00 0.00 H new ATOM 462 N GLY A 33 8.363 -6.180 0.137 1.00 0.00 N ATOM 463 CA GLY A 33 9.169 -5.068 0.607 1.00 0.00 C ATOM 464 C GLY A 33 8.575 -3.718 0.246 1.00 0.00 C ATOM 465 O GLY A 33 8.884 -2.709 0.880 1.00 0.00 O ATOM 0 H GLY A 33 7.633 -6.484 0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.276 -5.135 1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.170 -5.145 0.182 1.00 0.00 H new ATOM 469 N GLY A 34 7.723 -3.697 -0.774 1.00 0.00 N ATOM 470 CA GLY A 34 7.104 -2.455 -1.197 1.00 0.00 C ATOM 471 C GLY A 34 6.841 -2.412 -2.691 1.00 0.00 C ATOM 472 O GLY A 34 6.029 -1.614 -3.161 1.00 0.00 O ATOM 0 H GLY A 34 7.450 -4.518 -1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.163 -2.322 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.748 -1.620 -0.921 1.00 0.00 H new ATOM 476 N PHE A 35 7.529 -3.269 -3.439 1.00 0.00 N ATOM 477 CA PHE A 35 7.366 -3.324 -4.889 1.00 0.00 C ATOM 478 C PHE A 35 5.901 -3.526 -5.271 1.00 0.00 C ATOM 479 O PHE A 35 5.478 -3.147 -6.363 1.00 0.00 O ATOM 480 CB PHE A 35 8.217 -4.454 -5.475 1.00 0.00 C ATOM 481 CG PHE A 35 9.664 -4.087 -5.658 1.00 0.00 C ATOM 482 CD1 PHE A 35 10.342 -3.374 -4.682 1.00 0.00 C ATOM 483 CD2 PHE A 35 10.345 -4.459 -6.806 1.00 0.00 C ATOM 484 CE1 PHE A 35 11.673 -3.039 -4.848 1.00 0.00 C ATOM 485 CE2 PHE A 35 11.675 -4.125 -6.978 1.00 0.00 C ATOM 486 CZ PHE A 35 12.340 -3.415 -5.997 1.00 0.00 C ATOM 0 H PHE A 35 8.205 -3.935 -3.066 1.00 0.00 H new ATOM 0 HA PHE A 35 7.700 -2.372 -5.301 1.00 0.00 H new ATOM 0 HB2 PHE A 35 8.152 -5.323 -4.821 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.801 -4.748 -6.439 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.825 -3.077 -3.782 1.00 0.00 H new ATOM 0 HD2 PHE A 35 9.831 -5.016 -7.575 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.191 -2.484 -4.080 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.194 -4.419 -7.878 1.00 0.00 H new ATOM 0 HZ PHE A 35 13.380 -3.155 -6.129 1.00 0.00 H new ATOM 496 N VAL A 36 5.133 -4.126 -4.366 1.00 0.00 N ATOM 497 CA VAL A 36 3.717 -4.378 -4.612 1.00 0.00 C ATOM 498 C VAL A 36 2.871 -3.987 -3.405 1.00 0.00 C ATOM 499 O VAL A 36 3.006 -4.568 -2.328 1.00 0.00 O ATOM 500 CB VAL A 36 3.456 -5.860 -4.946 1.00 0.00 C ATOM 501 CG1 VAL A 36 2.066 -6.037 -5.537 1.00 0.00 C ATOM 502 CG2 VAL A 36 4.519 -6.392 -5.897 1.00 0.00 C ATOM 0 H VAL A 36 5.467 -4.446 -3.457 1.00 0.00 H new ATOM 0 HA VAL A 36 3.433 -3.765 -5.468 1.00 0.00 H new ATOM 0 HB VAL A 36 3.510 -6.435 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.900 -7.089 -5.767 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.319 -5.700 -4.818 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.981 -5.449 -6.451 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.316 -7.440 -6.120 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.502 -5.814 -6.821 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.501 -6.303 -5.432 1.00 0.00 H new ATOM 512 N CYS A 37 1.998 -3.003 -3.592 1.00 0.00 N ATOM 513 CA CYS A 37 1.130 -2.538 -2.517 1.00 0.00 C ATOM 514 C CYS A 37 -0.272 -3.122 -2.661 1.00 0.00 C ATOM 515 O CYS A 37 -1.050 -2.695 -3.514 1.00 0.00 O ATOM 516 CB CYS A 37 1.064 -1.008 -2.510 1.00 0.00 C ATOM 517 SG CYS A 37 1.646 -0.245 -0.961 1.00 0.00 S ATOM 0 H CYS A 37 1.873 -2.512 -4.477 1.00 0.00 H new ATOM 0 HA CYS A 37 1.550 -2.878 -1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.661 -0.626 -3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.034 -0.699 -2.690 1.00 0.00 H new ATOM 522 N LYS A 38 -0.589 -4.104 -1.821 1.00 0.00 N ATOM 523 CA LYS A 38 -1.897 -4.748 -1.855 1.00 0.00 C ATOM 524 C LYS A 38 -2.841 -4.121 -0.835 1.00 0.00 C ATOM 525 O LYS A 38 -2.435 -3.284 -0.030 1.00 0.00 O ATOM 526 CB LYS A 38 -1.758 -6.247 -1.584 1.00 0.00 C ATOM 527 CG LYS A 38 -0.954 -6.986 -2.642 1.00 0.00 C ATOM 528 CD LYS A 38 -1.619 -8.294 -3.038 1.00 0.00 C ATOM 529 CE LYS A 38 -1.453 -8.579 -4.523 1.00 0.00 C ATOM 530 NZ LYS A 38 -0.508 -9.704 -4.770 1.00 0.00 N ATOM 0 H LYS A 38 0.043 -4.470 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.319 -4.603 -2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.283 -6.389 -0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.752 -6.690 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.842 -6.353 -3.522 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.048 -7.187 -2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.189 -9.111 -2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.680 -8.253 -2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.424 -8.818 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.090 -7.683 -5.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.422 -9.867 -5.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.425 -9.466 -4.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.867 -10.566 -4.311 1.00 0.00 H new ATOM 544 N CYS A 39 -4.104 -4.535 -0.875 1.00 0.00 N ATOM 545 CA CYS A 39 -5.109 -4.015 0.047 1.00 0.00 C ATOM 546 C CYS A 39 -5.902 -5.154 0.679 1.00 0.00 C ATOM 547 O CYS A 39 -5.602 -6.328 0.464 1.00 0.00 O ATOM 548 CB CYS A 39 -6.058 -3.061 -0.682 1.00 0.00 C ATOM 549 SG CYS A 39 -5.227 -1.912 -1.828 1.00 0.00 S ATOM 0 H CYS A 39 -4.456 -5.228 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.594 -3.468 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.788 -3.648 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.612 -2.482 0.057 1.00 0.00 H new ATOM 554 N TYR A 40 -6.919 -4.799 1.460 1.00 0.00 N ATOM 555 CA TYR A 40 -7.756 -5.792 2.122 1.00 0.00 C ATOM 556 C TYR A 40 -8.892 -5.123 2.888 1.00 0.00 C ATOM 557 O TYR A 40 -9.712 -5.852 3.486 1.00 0.00 O ATOM 558 CB TYR A 40 -6.916 -6.649 3.072 1.00 0.00 C ATOM 559 CG TYR A 40 -6.358 -5.884 4.251 1.00 0.00 C ATOM 560 CD1 TYR A 40 -5.496 -4.811 4.062 1.00 0.00 C ATOM 561 CD2 TYR A 40 -6.693 -6.235 5.553 1.00 0.00 C ATOM 562 CE1 TYR A 40 -4.984 -4.110 5.137 1.00 0.00 C ATOM 563 CE2 TYR A 40 -6.186 -5.538 6.633 1.00 0.00 C ATOM 564 CZ TYR A 40 -5.331 -4.477 6.420 1.00 0.00 C ATOM 565 OH TYR A 40 -4.824 -3.781 7.493 1.00 0.00 O ATOM 566 OXT TYR A 40 -8.953 -3.876 2.886 1.00 0.00 O ATOM 0 H TYR A 40 -7.182 -3.832 1.649 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.189 -6.434 1.355 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.528 -7.472 3.441 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.091 -7.091 2.514 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -5.222 -4.520 3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.361 -7.066 5.724 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -4.315 -3.278 4.973 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.458 -5.823 7.639 1.00 0.00 H new ATOM 0 HH TYR A 40 -5.168 -4.167 8.325 1.00 0.00 H new