USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 270 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 1 GLY N :NH3+ 145:sc= -0.136! (180deg=-0.384!) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -0.475 K(o=-0.61,f=-2.1) USER MOD Single : A 5 ASN : amide:sc= -0.276 K(o=-0.28,f=-1.2) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -2.62 K(o=-2.6,f=-4!) USER MOD Single : A 17 ASN : amide:sc= 0.0906 X(o=0.091,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0532) USER MOD Single : A 21 SER OG : rot 62:sc= 0.262 USER MOD Single : A 23 LYS NZ :NH3+ -145:sc= -0.174 (180deg=-1.16) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= -0.196 (180deg=-0.513) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 168:sc=-0.00274 (180deg=-0.109) USER MOD Single : A 38 LYS NZ :NH3+ -136:sc= 0 (180deg=-1.17) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.074 1.472 -2.574 1.00 0.00 N ATOM 2 CA GLY A 1 -1.337 1.088 -3.810 1.00 0.00 C ATOM 3 C GLY A 1 -0.301 2.119 -4.213 1.00 0.00 C ATOM 4 O GLY A 1 -0.546 3.322 -4.124 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.060 1.149 -2.644 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.622 1.029 -1.749 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.055 2.506 -2.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.847 0.127 -3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.047 0.954 -4.626 1.00 0.00 H new ATOM 10 N PHE A 2 0.859 1.647 -4.657 1.00 0.00 N ATOM 11 CA PHE A 2 1.936 2.536 -5.076 1.00 0.00 C ATOM 12 C PHE A 2 2.395 3.416 -3.916 1.00 0.00 C ATOM 13 O PHE A 2 2.388 4.643 -4.011 1.00 0.00 O ATOM 14 CB PHE A 2 1.481 3.409 -6.248 1.00 0.00 C ATOM 15 CG PHE A 2 0.729 2.653 -7.307 1.00 0.00 C ATOM 16 CD1 PHE A 2 1.153 1.397 -7.715 1.00 0.00 C ATOM 17 CD2 PHE A 2 -0.401 3.198 -7.896 1.00 0.00 C ATOM 18 CE1 PHE A 2 0.463 0.701 -8.689 1.00 0.00 C ATOM 19 CE2 PHE A 2 -1.094 2.506 -8.870 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.662 1.256 -9.268 1.00 0.00 C ATOM 0 H PHE A 2 1.077 0.654 -4.736 1.00 0.00 H new ATOM 0 HA PHE A 2 2.777 1.922 -5.398 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.848 4.211 -5.868 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.354 3.879 -6.700 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.032 0.958 -7.267 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.744 4.175 -7.590 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.803 -0.277 -8.998 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -1.973 2.942 -9.320 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.202 0.714 -10.030 1.00 0.00 H new ATOM 30 N GLY A 3 2.793 2.778 -2.820 1.00 0.00 N ATOM 31 CA GLY A 3 3.250 3.515 -1.657 1.00 0.00 C ATOM 32 C GLY A 3 4.241 2.726 -0.823 1.00 0.00 C ATOM 33 O GLY A 3 4.071 2.586 0.388 1.00 0.00 O ATOM 0 H GLY A 3 2.807 1.763 -2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.713 4.447 -1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.392 3.782 -1.040 1.00 0.00 H new ATOM 37 N CYS A 4 5.278 2.210 -1.473 1.00 0.00 N ATOM 38 CA CYS A 4 6.301 1.430 -0.786 1.00 0.00 C ATOM 39 C CYS A 4 7.421 1.043 -1.745 1.00 0.00 C ATOM 40 O CYS A 4 7.290 0.093 -2.517 1.00 0.00 O ATOM 41 CB CYS A 4 5.684 0.174 -0.167 1.00 0.00 C ATOM 42 SG CYS A 4 6.280 -0.197 1.514 1.00 0.00 S ATOM 0 H CYS A 4 5.433 2.318 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 4 6.723 2.046 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.601 0.290 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.897 -0.678 -0.813 1.00 0.00 H new ATOM 47 N ASN A 5 8.522 1.785 -1.692 1.00 0.00 N ATOM 48 CA ASN A 5 9.665 1.518 -2.558 1.00 0.00 C ATOM 49 C ASN A 5 10.456 0.314 -2.059 1.00 0.00 C ATOM 50 O ASN A 5 10.773 -0.594 -2.827 1.00 0.00 O ATOM 51 CB ASN A 5 10.574 2.746 -2.630 1.00 0.00 C ATOM 52 CG ASN A 5 9.803 4.021 -2.909 1.00 0.00 C ATOM 53 OD1 ASN A 5 10.067 5.064 -2.310 1.00 0.00 O ATOM 54 ND2 ASN A 5 8.842 3.944 -3.822 1.00 0.00 N ATOM 0 H ASN A 5 8.647 2.575 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 5 9.289 1.294 -3.556 1.00 0.00 H new ATOM 0 HB2 ASN A 5 11.114 2.850 -1.689 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.320 2.597 -3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.289 4.770 -4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.657 3.059 -4.294 1.00 0.00 H new ATOM 61 N GLY A 6 10.772 0.314 -0.768 1.00 0.00 N ATOM 62 CA GLY A 6 11.524 -0.785 -0.191 1.00 0.00 C ATOM 63 C GLY A 6 12.307 -0.370 1.042 1.00 0.00 C ATOM 64 O GLY A 6 11.819 0.419 1.851 1.00 0.00 O ATOM 0 H GLY A 6 10.521 1.054 -0.112 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.839 -1.591 0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.212 -1.182 -0.938 1.00 0.00 H new ATOM 68 N PRO A 7 13.535 -0.891 1.217 1.00 0.00 N ATOM 69 CA PRO A 7 14.376 -0.563 2.373 1.00 0.00 C ATOM 70 C PRO A 7 14.863 0.883 2.350 1.00 0.00 C ATOM 71 O PRO A 7 14.792 1.587 3.357 1.00 0.00 O ATOM 72 CB PRO A 7 15.558 -1.527 2.241 1.00 0.00 C ATOM 73 CG PRO A 7 15.618 -1.860 0.791 1.00 0.00 C ATOM 74 CD PRO A 7 14.196 -1.843 0.305 1.00 0.00 C ATOM 0 HA PRO A 7 13.830 -0.662 3.311 1.00 0.00 H new ATOM 0 HB2 PRO A 7 16.485 -1.064 2.579 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.409 -2.421 2.846 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.225 -1.135 0.249 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.073 -2.838 0.633 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.130 -1.517 -0.733 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.741 -2.832 0.358 1.00 0.00 H new ATOM 82 N TRP A 8 15.361 1.319 1.197 1.00 0.00 N ATOM 83 CA TRP A 8 15.863 2.681 1.048 1.00 0.00 C ATOM 84 C TRP A 8 14.782 3.704 1.384 1.00 0.00 C ATOM 85 O TRP A 8 15.053 4.719 2.025 1.00 0.00 O ATOM 86 CB TRP A 8 16.374 2.908 -0.377 1.00 0.00 C ATOM 87 CG TRP A 8 15.309 2.770 -1.421 1.00 0.00 C ATOM 88 CD1 TRP A 8 14.456 3.744 -1.856 1.00 0.00 C ATOM 89 CD2 TRP A 8 14.983 1.590 -2.164 1.00 0.00 C ATOM 90 NE1 TRP A 8 13.620 3.242 -2.823 1.00 0.00 N ATOM 91 CE2 TRP A 8 13.924 1.921 -3.030 1.00 0.00 C ATOM 92 CE3 TRP A 8 15.485 0.286 -2.182 1.00 0.00 C ATOM 93 CZ2 TRP A 8 13.358 0.995 -3.903 1.00 0.00 C ATOM 94 CZ3 TRP A 8 14.922 -0.632 -3.049 1.00 0.00 C ATOM 95 CH2 TRP A 8 13.869 -0.274 -3.899 1.00 0.00 C ATOM 0 H TRP A 8 15.428 0.750 0.353 1.00 0.00 H new ATOM 0 HA TRP A 8 16.689 2.813 1.747 1.00 0.00 H new ATOM 0 HB2 TRP A 8 16.811 3.904 -0.444 1.00 0.00 H new ATOM 0 HB3 TRP A 8 17.172 2.196 -0.586 1.00 0.00 H new ATOM 0 HD1 TRP A 8 14.441 4.761 -1.492 1.00 0.00 H new ATOM 0 HE1 TRP A 8 12.892 3.766 -3.308 1.00 0.00 H new ATOM 0 HE3 TRP A 8 16.298 0.001 -1.531 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.545 1.269 -4.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 15.301 -1.643 -3.071 1.00 0.00 H new ATOM 0 HH2 TRP A 8 13.452 -1.015 -4.565 1.00 0.00 H new ATOM 106 N ASP A 9 13.556 3.428 0.951 1.00 0.00 N ATOM 107 CA ASP A 9 12.435 4.324 1.209 1.00 0.00 C ATOM 108 C ASP A 9 11.117 3.557 1.214 1.00 0.00 C ATOM 109 O ASP A 9 10.985 2.527 0.553 1.00 0.00 O ATOM 110 CB ASP A 9 12.387 5.434 0.158 1.00 0.00 C ATOM 111 CG ASP A 9 13.411 6.522 0.418 1.00 0.00 C ATOM 112 OD1 ASP A 9 14.607 6.288 0.145 1.00 0.00 O ATOM 113 OD2 ASP A 9 13.017 7.607 0.894 1.00 0.00 O ATOM 0 H ASP A 9 13.314 2.591 0.420 1.00 0.00 H new ATOM 0 HA ASP A 9 12.580 4.771 2.192 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.560 5.004 -0.829 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.390 5.874 0.143 1.00 0.00 H new ATOM 118 N GLU A 10 10.145 4.063 1.965 1.00 0.00 N ATOM 119 CA GLU A 10 8.838 3.422 2.055 1.00 0.00 C ATOM 120 C GLU A 10 7.872 4.262 2.885 1.00 0.00 C ATOM 121 O GLU A 10 8.290 5.082 3.702 1.00 0.00 O ATOM 122 CB GLU A 10 8.973 2.025 2.665 1.00 0.00 C ATOM 123 CG GLU A 10 9.407 2.033 4.122 1.00 0.00 C ATOM 124 CD GLU A 10 10.796 2.610 4.316 1.00 0.00 C ATOM 125 OE1 GLU A 10 11.707 2.235 3.549 1.00 0.00 O ATOM 126 OE2 GLU A 10 10.972 3.438 5.234 1.00 0.00 O ATOM 0 H GLU A 10 10.237 4.914 2.520 1.00 0.00 H new ATOM 0 HA GLU A 10 8.436 3.334 1.046 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.017 1.509 2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.695 1.453 2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.692 2.613 4.706 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.384 1.014 4.509 1.00 0.00 H new ATOM 133 N ASP A 11 6.578 4.049 2.669 1.00 0.00 N ATOM 134 CA ASP A 11 5.550 4.784 3.397 1.00 0.00 C ATOM 135 C ASP A 11 4.332 3.901 3.651 1.00 0.00 C ATOM 136 O ASP A 11 3.984 3.056 2.827 1.00 0.00 O ATOM 137 CB ASP A 11 5.136 6.033 2.617 1.00 0.00 C ATOM 138 CG ASP A 11 4.546 7.105 3.513 1.00 0.00 C ATOM 139 OD1 ASP A 11 4.048 6.758 4.605 1.00 0.00 O ATOM 140 OD2 ASP A 11 4.583 8.291 3.124 1.00 0.00 O ATOM 0 H ASP A 11 6.216 3.373 1.996 1.00 0.00 H new ATOM 0 HA ASP A 11 5.965 5.088 4.358 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.004 6.436 2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.406 5.757 1.856 1.00 0.00 H new ATOM 145 N ASP A 12 3.689 4.102 4.796 1.00 0.00 N ATOM 146 CA ASP A 12 2.511 3.321 5.156 1.00 0.00 C ATOM 147 C ASP A 12 1.231 4.100 4.872 1.00 0.00 C ATOM 148 O ASP A 12 0.288 3.569 4.286 1.00 0.00 O ATOM 149 CB ASP A 12 2.566 2.929 6.634 1.00 0.00 C ATOM 150 CG ASP A 12 2.650 4.135 7.550 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.645 4.883 7.457 1.00 0.00 O ATOM 152 OD2 ASP A 12 1.719 4.331 8.360 1.00 0.00 O ATOM 0 H ASP A 12 3.963 4.798 5.490 1.00 0.00 H new ATOM 0 HA ASP A 12 2.506 2.417 4.546 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.680 2.346 6.886 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.429 2.286 6.805 1.00 0.00 H new ATOM 157 N MET A 13 1.204 5.361 5.291 1.00 0.00 N ATOM 158 CA MET A 13 0.038 6.211 5.081 1.00 0.00 C ATOM 159 C MET A 13 -0.185 6.478 3.596 1.00 0.00 C ATOM 160 O MET A 13 -1.320 6.630 3.146 1.00 0.00 O ATOM 161 CB MET A 13 0.205 7.535 5.830 1.00 0.00 C ATOM 162 CG MET A 13 -0.233 7.470 7.285 1.00 0.00 C ATOM 163 SD MET A 13 -1.506 8.684 7.687 1.00 0.00 S ATOM 164 CE MET A 13 -2.947 7.630 7.828 1.00 0.00 C ATOM 0 H MET A 13 1.976 5.817 5.778 1.00 0.00 H new ATOM 0 HA MET A 13 -0.835 5.687 5.470 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.251 7.838 5.787 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.371 8.307 5.320 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.609 6.470 7.502 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.632 7.631 7.928 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.819 8.236 8.074 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.117 7.118 6.881 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.784 6.894 8.615 1.00 0.00 H new ATOM 174 N GLN A 14 0.906 6.535 2.840 1.00 0.00 N ATOM 175 CA GLN A 14 0.829 6.786 1.405 1.00 0.00 C ATOM 176 C GLN A 14 0.046 5.683 0.699 1.00 0.00 C ATOM 177 O GLN A 14 -0.889 5.957 -0.054 1.00 0.00 O ATOM 178 CB GLN A 14 2.234 6.894 0.808 1.00 0.00 C ATOM 179 CG GLN A 14 2.368 7.988 -0.237 1.00 0.00 C ATOM 180 CD GLN A 14 3.439 7.683 -1.266 1.00 0.00 C ATOM 181 OE1 GLN A 14 3.181 7.693 -2.470 1.00 0.00 O ATOM 182 NE2 GLN A 14 4.651 7.411 -0.797 1.00 0.00 N ATOM 0 H GLN A 14 1.854 6.411 3.196 1.00 0.00 H new ATOM 0 HA GLN A 14 0.305 7.730 1.255 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.947 7.080 1.611 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.503 5.938 0.358 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.411 8.122 -0.742 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.602 8.931 0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.821 7.414 0.209 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.412 7.199 -1.442 1.00 0.00 H new ATOM 191 N CYS A 15 0.435 4.437 0.946 1.00 0.00 N ATOM 192 CA CYS A 15 -0.231 3.293 0.332 1.00 0.00 C ATOM 193 C CYS A 15 -1.574 3.019 1.000 1.00 0.00 C ATOM 194 O CYS A 15 -2.509 2.535 0.361 1.00 0.00 O ATOM 195 CB CYS A 15 0.659 2.051 0.420 1.00 0.00 C ATOM 196 SG CYS A 15 0.386 0.845 -0.918 1.00 0.00 S ATOM 0 H CYS A 15 1.207 4.193 1.566 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.411 3.530 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.703 2.363 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.486 1.560 1.378 1.00 0.00 H new ATOM 201 N HIS A 16 -1.664 3.329 2.290 1.00 0.00 N ATOM 202 CA HIS A 16 -2.893 3.113 3.044 1.00 0.00 C ATOM 203 C HIS A 16 -3.997 4.052 2.568 1.00 0.00 C ATOM 204 O HIS A 16 -5.160 3.660 2.471 1.00 0.00 O ATOM 205 CB HIS A 16 -2.642 3.319 4.539 1.00 0.00 C ATOM 206 CG HIS A 16 -3.753 2.816 5.407 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.480 1.681 5.118 1.00 0.00 N ATOM 208 CD2 HIS A 16 -4.259 3.299 6.567 1.00 0.00 C ATOM 209 CE1 HIS A 16 -5.386 1.488 6.060 1.00 0.00 C ATOM 210 NE2 HIS A 16 -5.272 2.456 6.951 1.00 0.00 N ATOM 0 H HIS A 16 -0.900 3.730 2.834 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.217 2.086 2.875 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.717 2.813 4.817 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.494 4.382 4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.927 4.183 7.092 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.098 0.677 6.095 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.844 2.560 7.789 1.00 0.00 H new ATOM 219 N ASN A 17 -3.626 5.294 2.273 1.00 0.00 N ATOM 220 CA ASN A 17 -4.586 6.288 1.807 1.00 0.00 C ATOM 221 C ASN A 17 -5.164 5.895 0.451 1.00 0.00 C ATOM 222 O ASN A 17 -6.359 6.054 0.205 1.00 0.00 O ATOM 223 CB ASN A 17 -3.923 7.665 1.717 1.00 0.00 C ATOM 224 CG ASN A 17 -4.375 8.598 2.822 1.00 0.00 C ATOM 225 OD1 ASN A 17 -5.312 9.377 2.648 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.709 8.524 3.969 1.00 0.00 N ATOM 0 H ASN A 17 -2.668 5.636 2.348 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.403 6.334 2.527 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.840 7.548 1.765 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.153 8.113 0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.968 9.128 4.749 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.938 7.863 4.070 1.00 0.00 H new ATOM 233 N HIS A 18 -4.307 5.383 -0.426 1.00 0.00 N ATOM 234 CA HIS A 18 -4.732 4.968 -1.758 1.00 0.00 C ATOM 235 C HIS A 18 -5.800 3.882 -1.676 1.00 0.00 C ATOM 236 O HIS A 18 -6.858 3.989 -2.297 1.00 0.00 O ATOM 237 CB HIS A 18 -3.534 4.463 -2.565 1.00 0.00 C ATOM 238 CG HIS A 18 -3.880 4.071 -3.967 1.00 0.00 C ATOM 239 ND1 HIS A 18 -4.612 2.943 -4.275 1.00 0.00 N ATOM 240 CD2 HIS A 18 -3.591 4.663 -5.151 1.00 0.00 C ATOM 241 CE1 HIS A 18 -4.757 2.859 -5.586 1.00 0.00 C ATOM 242 NE2 HIS A 18 -4.148 3.890 -6.139 1.00 0.00 N ATOM 0 H HIS A 18 -3.314 5.245 -0.238 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.160 5.835 -2.261 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.771 5.240 -2.592 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.097 3.605 -2.054 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.983 2.278 -3.597 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.027 5.574 -5.291 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.284 2.079 -6.115 1.00 0.00 H new ATOM 251 N CYS A 19 -5.516 2.836 -0.906 1.00 0.00 N ATOM 252 CA CYS A 19 -6.453 1.730 -0.743 1.00 0.00 C ATOM 253 C CYS A 19 -7.776 2.217 -0.160 1.00 0.00 C ATOM 254 O CYS A 19 -8.835 1.659 -0.448 1.00 0.00 O ATOM 255 CB CYS A 19 -5.850 0.653 0.161 1.00 0.00 C ATOM 256 SG CYS A 19 -4.217 0.054 -0.381 1.00 0.00 S ATOM 0 H CYS A 19 -4.645 2.731 -0.385 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.646 1.303 -1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.762 1.050 1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.537 -0.192 0.209 1.00 0.00 H new ATOM 261 N LYS A 20 -7.707 3.260 0.660 1.00 0.00 N ATOM 262 CA LYS A 20 -8.899 3.822 1.283 1.00 0.00 C ATOM 263 C LYS A 20 -9.707 4.637 0.279 1.00 0.00 C ATOM 264 O LYS A 20 -10.931 4.724 0.376 1.00 0.00 O ATOM 265 CB LYS A 20 -8.512 4.700 2.475 1.00 0.00 C ATOM 266 CG LYS A 20 -8.164 3.909 3.725 1.00 0.00 C ATOM 267 CD LYS A 20 -7.473 4.781 4.761 1.00 0.00 C ATOM 268 CE LYS A 20 -7.576 4.179 6.153 1.00 0.00 C ATOM 269 NZ LYS A 20 -8.935 4.355 6.735 1.00 0.00 N ATOM 0 H LYS A 20 -6.838 3.733 0.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.517 2.996 1.634 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.659 5.319 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.337 5.376 2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.072 3.484 4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.516 3.074 3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.424 4.904 4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.921 5.775 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.335 3.117 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.838 4.646 6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.920 4.087 7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.224 5.350 6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.612 3.751 6.226 1.00 0.00 H new ATOM 283 N SER A 21 -9.015 5.233 -0.687 1.00 0.00 N ATOM 284 CA SER A 21 -9.669 6.042 -1.710 1.00 0.00 C ATOM 285 C SER A 21 -10.692 5.217 -2.485 1.00 0.00 C ATOM 286 O SER A 21 -11.703 5.743 -2.950 1.00 0.00 O ATOM 287 CB SER A 21 -8.630 6.622 -2.672 1.00 0.00 C ATOM 288 OG SER A 21 -7.830 7.600 -2.030 1.00 0.00 O ATOM 0 H SER A 21 -8.001 5.171 -0.783 1.00 0.00 H new ATOM 0 HA SER A 21 -10.191 6.860 -1.213 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.996 5.822 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.133 7.066 -3.531 1.00 0.00 H new ATOM 0 HG SER A 21 -7.340 7.187 -1.289 1.00 0.00 H new ATOM 294 N ILE A 22 -10.422 3.923 -2.621 1.00 0.00 N ATOM 295 CA ILE A 22 -11.319 3.027 -3.340 1.00 0.00 C ATOM 296 C ILE A 22 -12.420 2.502 -2.425 1.00 0.00 C ATOM 297 O ILE A 22 -12.174 2.182 -1.262 1.00 0.00 O ATOM 298 CB ILE A 22 -10.556 1.831 -3.943 1.00 0.00 C ATOM 299 CG1 ILE A 22 -9.310 2.314 -4.686 1.00 0.00 C ATOM 300 CG2 ILE A 22 -11.462 1.040 -4.874 1.00 0.00 C ATOM 301 CD1 ILE A 22 -8.334 1.205 -5.014 1.00 0.00 C ATOM 0 H ILE A 22 -9.589 3.472 -2.243 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.765 3.608 -4.147 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.240 1.175 -3.132 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.615 2.804 -5.611 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.804 3.065 -4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.909 0.199 -5.292 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -12.321 0.668 -4.316 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.806 1.686 -5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.475 1.620 -5.540 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.000 0.730 -4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.824 0.465 -5.646 1.00 0.00 H new ATOM 313 N LYS A 23 -13.634 2.416 -2.958 1.00 0.00 N ATOM 314 CA LYS A 23 -14.774 1.929 -2.189 1.00 0.00 C ATOM 315 C LYS A 23 -14.758 0.406 -2.099 1.00 0.00 C ATOM 316 O LYS A 23 -14.392 -0.278 -3.054 1.00 0.00 O ATOM 317 CB LYS A 23 -16.084 2.404 -2.823 1.00 0.00 C ATOM 318 CG LYS A 23 -16.718 3.581 -2.097 1.00 0.00 C ATOM 319 CD LYS A 23 -18.203 3.356 -1.856 1.00 0.00 C ATOM 320 CE LYS A 23 -18.623 3.840 -0.477 1.00 0.00 C ATOM 321 NZ LYS A 23 -17.814 3.209 0.603 1.00 0.00 N ATOM 0 H LYS A 23 -13.854 2.677 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.701 2.334 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.896 2.685 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.791 1.575 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -16.213 3.736 -1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.577 4.489 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -18.780 3.880 -2.618 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -18.432 2.295 -1.956 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.517 4.924 -0.424 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -19.678 3.615 -0.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.412 3.054 1.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.442 2.297 0.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.022 3.835 0.855 1.00 0.00 H new ATOM 335 N GLY A 24 -15.157 -0.117 -0.944 1.00 0.00 N ATOM 336 CA GLY A 24 -15.181 -1.555 -0.751 1.00 0.00 C ATOM 337 C GLY A 24 -13.936 -2.068 -0.054 1.00 0.00 C ATOM 338 O GLY A 24 -13.978 -3.086 0.636 1.00 0.00 O ATOM 0 H GLY A 24 -15.464 0.429 -0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.059 -1.825 -0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.280 -2.047 -1.719 1.00 0.00 H new ATOM 342 N TYR A 25 -12.826 -1.361 -0.236 1.00 0.00 N ATOM 343 CA TYR A 25 -11.562 -1.750 0.380 1.00 0.00 C ATOM 344 C TYR A 25 -11.548 -1.395 1.863 1.00 0.00 C ATOM 345 O TYR A 25 -12.530 -0.880 2.398 1.00 0.00 O ATOM 346 CB TYR A 25 -10.393 -1.067 -0.331 1.00 0.00 C ATOM 347 CG TYR A 25 -10.034 -1.703 -1.655 1.00 0.00 C ATOM 348 CD1 TYR A 25 -10.901 -1.634 -2.739 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.827 -2.371 -1.821 1.00 0.00 C ATOM 350 CE1 TYR A 25 -10.575 -2.214 -3.950 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.495 -2.953 -3.030 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.372 -2.872 -4.091 1.00 0.00 C ATOM 353 OH TYR A 25 -9.044 -3.450 -5.296 1.00 0.00 O ATOM 0 H TYR A 25 -12.776 -0.516 -0.805 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.456 -2.830 0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -10.642 -0.019 -0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -9.520 -1.088 0.321 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -11.844 -1.119 -2.633 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.137 -2.437 -0.992 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.260 -2.152 -4.783 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -7.553 -3.469 -3.143 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.162 -3.872 -5.227 1.00 0.00 H new ATOM 363 N LYS A 26 -10.428 -1.673 2.522 1.00 0.00 N ATOM 364 CA LYS A 26 -10.285 -1.383 3.944 1.00 0.00 C ATOM 365 C LYS A 26 -8.915 -0.783 4.243 1.00 0.00 C ATOM 366 O LYS A 26 -8.813 0.324 4.771 1.00 0.00 O ATOM 367 CB LYS A 26 -10.489 -2.655 4.769 1.00 0.00 C ATOM 368 CG LYS A 26 -10.782 -2.388 6.236 1.00 0.00 C ATOM 369 CD LYS A 26 -9.535 -2.544 7.092 1.00 0.00 C ATOM 370 CE LYS A 26 -9.504 -3.892 7.792 1.00 0.00 C ATOM 371 NZ LYS A 26 -9.855 -5.007 6.869 1.00 0.00 N ATOM 0 H LYS A 26 -9.606 -2.099 2.094 1.00 0.00 H new ATOM 0 HA LYS A 26 -11.048 -0.654 4.218 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -11.312 -3.228 4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.596 -3.275 4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.179 -1.379 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.552 -3.076 6.585 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.648 -2.437 6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.500 -1.747 7.834 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.510 -4.063 8.206 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.201 -3.882 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.581 -5.913 7.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.880 -5.003 6.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.349 -4.885 5.969 1.00 0.00 H new ATOM 385 N GLY A 27 -7.864 -1.522 3.901 1.00 0.00 N ATOM 386 CA GLY A 27 -6.514 -1.046 4.140 1.00 0.00 C ATOM 387 C GLY A 27 -5.514 -1.618 3.155 1.00 0.00 C ATOM 388 O GLY A 27 -5.896 -2.243 2.165 1.00 0.00 O ATOM 0 H GLY A 27 -7.923 -2.441 3.463 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.499 0.042 4.077 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.213 -1.311 5.154 1.00 0.00 H new ATOM 392 N GLY A 28 -4.231 -1.404 3.426 1.00 0.00 N ATOM 393 CA GLY A 28 -3.193 -1.909 2.547 1.00 0.00 C ATOM 394 C GLY A 28 -1.933 -2.292 3.297 1.00 0.00 C ATOM 395 O GLY A 28 -1.814 -2.038 4.495 1.00 0.00 O ATOM 0 H GLY A 28 -3.891 -0.890 4.239 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.569 -2.778 2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.952 -1.151 1.802 1.00 0.00 H new ATOM 399 N TYR A 29 -0.989 -2.906 2.589 1.00 0.00 N ATOM 400 CA TYR A 29 0.270 -3.325 3.195 1.00 0.00 C ATOM 401 C TYR A 29 1.311 -3.636 2.126 1.00 0.00 C ATOM 402 O TYR A 29 0.981 -4.137 1.051 1.00 0.00 O ATOM 403 CB TYR A 29 0.049 -4.553 4.081 1.00 0.00 C ATOM 404 CG TYR A 29 -0.485 -5.753 3.331 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.321 -6.457 2.446 1.00 0.00 C ATOM 406 CD2 TYR A 29 -1.794 -6.180 3.509 1.00 0.00 C ATOM 407 CE1 TYR A 29 -0.163 -7.554 1.759 1.00 0.00 C ATOM 408 CE2 TYR A 29 -2.286 -7.276 2.826 1.00 0.00 C ATOM 409 CZ TYR A 29 -1.467 -7.959 1.952 1.00 0.00 C ATOM 410 OH TYR A 29 -1.952 -9.051 1.270 1.00 0.00 O ATOM 0 H TYR A 29 -1.072 -3.124 1.596 1.00 0.00 H new ATOM 0 HA TYR A 29 0.640 -2.504 3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.992 -4.822 4.556 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.647 -4.294 4.879 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.343 -6.142 2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.438 -5.647 4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.477 -8.091 1.075 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.307 -7.596 2.976 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.887 -9.204 1.520 1.00 0.00 H new ATOM 420 N CYS A 30 2.570 -3.335 2.427 1.00 0.00 N ATOM 421 CA CYS A 30 3.660 -3.583 1.490 1.00 0.00 C ATOM 422 C CYS A 30 3.916 -5.079 1.338 1.00 0.00 C ATOM 423 O CYS A 30 4.196 -5.774 2.315 1.00 0.00 O ATOM 424 CB CYS A 30 4.935 -2.880 1.959 1.00 0.00 C ATOM 425 SG CYS A 30 4.702 -1.126 2.392 1.00 0.00 S ATOM 0 H CYS A 30 2.861 -2.919 3.312 1.00 0.00 H new ATOM 0 HA CYS A 30 3.370 -3.182 0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.330 -3.408 2.827 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.687 -2.952 1.173 1.00 0.00 H new ATOM 430 N ALA A 31 3.817 -5.568 0.107 1.00 0.00 N ATOM 431 CA ALA A 31 4.037 -6.981 -0.175 1.00 0.00 C ATOM 432 C ALA A 31 5.345 -7.196 -0.928 1.00 0.00 C ATOM 433 O ALA A 31 5.934 -6.250 -1.452 1.00 0.00 O ATOM 434 CB ALA A 31 2.870 -7.546 -0.971 1.00 0.00 C ATOM 0 H ALA A 31 3.586 -5.006 -0.712 1.00 0.00 H new ATOM 0 HA ALA A 31 4.106 -7.509 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.046 -8.602 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.950 -7.436 -0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.776 -7.005 -1.913 1.00 0.00 H new ATOM 440 N LYS A 32 5.793 -8.446 -0.980 1.00 0.00 N ATOM 441 CA LYS A 32 7.031 -8.788 -1.671 1.00 0.00 C ATOM 442 C LYS A 32 8.223 -8.066 -1.049 1.00 0.00 C ATOM 443 O LYS A 32 8.800 -7.163 -1.655 1.00 0.00 O ATOM 444 CB LYS A 32 6.923 -8.437 -3.156 1.00 0.00 C ATOM 445 CG LYS A 32 5.936 -9.307 -3.917 1.00 0.00 C ATOM 446 CD LYS A 32 6.495 -10.698 -4.164 1.00 0.00 C ATOM 447 CE LYS A 32 5.569 -11.522 -5.044 1.00 0.00 C ATOM 448 NZ LYS A 32 5.549 -11.026 -6.448 1.00 0.00 N ATOM 0 H LYS A 32 5.317 -9.240 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 32 7.190 -9.862 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.624 -7.393 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.907 -8.531 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.006 -9.382 -3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.694 -8.836 -4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.474 -10.619 -4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.642 -11.207 -3.211 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.889 -12.564 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.559 -11.494 -4.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.074 -11.724 -7.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.034 -10.123 -6.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.524 -10.884 -6.780 1.00 0.00 H new ATOM 462 N GLY A 33 8.588 -8.472 0.163 1.00 0.00 N ATOM 463 CA GLY A 33 9.712 -7.857 0.847 1.00 0.00 C ATOM 464 C GLY A 33 9.556 -6.355 0.993 1.00 0.00 C ATOM 465 O GLY A 33 10.534 -5.612 0.905 1.00 0.00 O ATOM 0 H GLY A 33 8.125 -9.217 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.820 -8.305 1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.628 -8.072 0.297 1.00 0.00 H new ATOM 469 N GLY A 34 8.325 -5.908 1.216 1.00 0.00 N ATOM 470 CA GLY A 34 8.069 -4.488 1.371 1.00 0.00 C ATOM 471 C GLY A 34 8.489 -3.682 0.156 1.00 0.00 C ATOM 472 O GLY A 34 8.711 -2.475 0.252 1.00 0.00 O ATOM 0 H GLY A 34 7.500 -6.503 1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.006 -4.333 1.556 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.602 -4.120 2.248 1.00 0.00 H new ATOM 476 N PHE A 35 8.596 -4.348 -0.990 1.00 0.00 N ATOM 477 CA PHE A 35 8.991 -3.682 -2.227 1.00 0.00 C ATOM 478 C PHE A 35 7.773 -3.378 -3.096 1.00 0.00 C ATOM 479 O PHE A 35 7.794 -2.456 -3.911 1.00 0.00 O ATOM 480 CB PHE A 35 9.982 -4.550 -3.005 1.00 0.00 C ATOM 481 CG PHE A 35 11.331 -4.662 -2.352 1.00 0.00 C ATOM 482 CD1 PHE A 35 12.274 -3.658 -2.502 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.656 -5.773 -1.591 1.00 0.00 C ATOM 484 CE1 PHE A 35 13.516 -3.760 -1.904 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.897 -5.881 -0.991 1.00 0.00 C ATOM 486 CZ PHE A 35 13.828 -4.873 -1.148 1.00 0.00 C ATOM 0 H PHE A 35 8.415 -5.347 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 35 9.472 -2.740 -1.964 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.562 -5.549 -3.123 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.106 -4.136 -4.006 1.00 0.00 H new ATOM 0 HD1 PHE A 35 12.036 -2.786 -3.093 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.932 -6.564 -1.465 1.00 0.00 H new ATOM 0 HE1 PHE A 35 14.242 -2.970 -2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.138 -6.752 -0.400 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.798 -4.955 -0.681 1.00 0.00 H new ATOM 496 N VAL A 36 6.713 -4.162 -2.919 1.00 0.00 N ATOM 497 CA VAL A 36 5.487 -3.979 -3.688 1.00 0.00 C ATOM 498 C VAL A 36 4.339 -3.523 -2.793 1.00 0.00 C ATOM 499 O VAL A 36 4.377 -3.706 -1.576 1.00 0.00 O ATOM 500 CB VAL A 36 5.081 -5.282 -4.405 1.00 0.00 C ATOM 501 CG1 VAL A 36 3.861 -5.057 -5.285 1.00 0.00 C ATOM 502 CG2 VAL A 36 6.243 -5.826 -5.222 1.00 0.00 C ATOM 0 H VAL A 36 6.679 -4.930 -2.249 1.00 0.00 H new ATOM 0 HA VAL A 36 5.688 -3.208 -4.432 1.00 0.00 H new ATOM 0 HB VAL A 36 4.819 -6.021 -3.648 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.593 -5.990 -5.781 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.026 -4.720 -4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.088 -4.300 -6.035 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.938 -6.746 -5.721 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.539 -5.089 -5.969 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.086 -6.033 -4.563 1.00 0.00 H new ATOM 512 N CYS A 37 3.317 -2.929 -3.403 1.00 0.00 N ATOM 513 CA CYS A 37 2.156 -2.449 -2.661 1.00 0.00 C ATOM 514 C CYS A 37 0.868 -3.040 -3.225 1.00 0.00 C ATOM 515 O CYS A 37 0.700 -3.142 -4.441 1.00 0.00 O ATOM 516 CB CYS A 37 2.094 -0.920 -2.700 1.00 0.00 C ATOM 517 SG CYS A 37 2.159 -0.133 -1.058 1.00 0.00 S ATOM 0 H CYS A 37 3.270 -2.769 -4.409 1.00 0.00 H new ATOM 0 HA CYS A 37 2.258 -2.773 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.923 -0.548 -3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.175 -0.617 -3.201 1.00 0.00 H new ATOM 522 N LYS A 38 -0.039 -3.428 -2.335 1.00 0.00 N ATOM 523 CA LYS A 38 -1.313 -4.008 -2.744 1.00 0.00 C ATOM 524 C LYS A 38 -2.440 -3.553 -1.822 1.00 0.00 C ATOM 525 O LYS A 38 -2.206 -3.210 -0.663 1.00 0.00 O ATOM 526 CB LYS A 38 -1.226 -5.536 -2.744 1.00 0.00 C ATOM 527 CG LYS A 38 0.034 -6.073 -3.404 1.00 0.00 C ATOM 528 CD LYS A 38 -0.235 -7.375 -4.141 1.00 0.00 C ATOM 529 CE LYS A 38 -0.725 -8.460 -3.195 1.00 0.00 C ATOM 530 NZ LYS A 38 0.401 -9.133 -2.491 1.00 0.00 N ATOM 0 H LYS A 38 0.084 -3.351 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 38 -1.532 -3.663 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.268 -5.894 -1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.097 -5.941 -3.259 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.424 -5.332 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.802 -6.234 -2.647 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.979 -7.207 -4.920 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.676 -7.708 -4.638 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.402 -8.023 -2.461 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.296 -9.200 -3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.245 -10.161 -2.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.294 -8.918 -2.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.451 -8.791 -1.510 1.00 0.00 H new ATOM 544 N CYS A 39 -3.662 -3.551 -2.344 1.00 0.00 N ATOM 545 CA CYS A 39 -4.825 -3.138 -1.568 1.00 0.00 C ATOM 546 C CYS A 39 -5.807 -4.293 -1.402 1.00 0.00 C ATOM 547 O CYS A 39 -5.823 -5.227 -2.204 1.00 0.00 O ATOM 548 CB CYS A 39 -5.521 -1.955 -2.243 1.00 0.00 C ATOM 549 SG CYS A 39 -4.506 -0.444 -2.328 1.00 0.00 S ATOM 0 H CYS A 39 -3.872 -3.831 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.481 -2.833 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.808 -2.245 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.441 -1.732 -1.703 1.00 0.00 H new ATOM 554 N TYR A 40 -6.623 -4.224 -0.356 1.00 0.00 N ATOM 555 CA TYR A 40 -7.609 -5.264 -0.085 1.00 0.00 C ATOM 556 C TYR A 40 -8.761 -4.718 0.751 1.00 0.00 C ATOM 557 O TYR A 40 -9.928 -4.984 0.394 1.00 0.00 O ATOM 558 CB TYR A 40 -6.952 -6.441 0.638 1.00 0.00 C ATOM 559 CG TYR A 40 -6.372 -6.078 1.986 1.00 0.00 C ATOM 560 CD1 TYR A 40 -5.216 -5.313 2.083 1.00 0.00 C ATOM 561 CD2 TYR A 40 -6.980 -6.499 3.162 1.00 0.00 C ATOM 562 CE1 TYR A 40 -4.683 -4.978 3.313 1.00 0.00 C ATOM 563 CE2 TYR A 40 -6.453 -6.168 4.396 1.00 0.00 C ATOM 564 CZ TYR A 40 -5.304 -5.408 4.466 1.00 0.00 C ATOM 565 OH TYR A 40 -4.776 -5.077 5.693 1.00 0.00 O ATOM 566 OXT TYR A 40 -8.488 -4.029 1.756 1.00 0.00 O ATOM 0 H TYR A 40 -6.621 -3.459 0.318 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.009 -5.609 -1.039 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -7.690 -7.232 0.771 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -6.160 -6.846 0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -4.726 -4.975 1.182 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -7.879 -7.095 3.111 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -3.784 -4.382 3.371 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -6.938 -6.503 5.301 1.00 0.00 H new ATOM 0 HH TYR A 40 -5.335 -5.457 6.403 1.00 0.00 H new TER 576 TYR A 40