USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 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 13 MET CE :methyl 156:sc= -0.393 (180deg=-1.31!) USER MOD Set 1.2: A 17 ASN : amide:sc= -2.67 K(o=-3.2,f=-4.8!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -162:sc= -0.16 (180deg=-0.252) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0131 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -1.84 K(o=-1.8,f=-6.1!) USER MOD Single : A 16 HIS : no HD1:sc= -3.29 X(o=-3.3,f=-2.8!) USER MOD Single : A 18 HIS : no HD1:sc= -2.69 X(o=-2.7,f=-2.3!) 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+ 158:sc= 0 (180deg=-0.25) 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+ -169:sc= 0 (180deg=-0.0305) USER MOD Single : A 40 TYR OH : rot 129:sc= -0.973 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.575 7.820 -3.178 1.00 0.00 N ATOM 2 CA GLY A 1 -0.865 6.363 -3.276 1.00 0.00 C ATOM 3 C GLY A 1 0.342 5.558 -3.716 1.00 0.00 C ATOM 4 O GLY A 1 1.155 6.033 -4.508 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.525 8.097 -2.177 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.334 8.025 -3.640 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.331 8.357 -3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.207 5.998 -2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.680 6.205 -3.982 1.00 0.00 H new ATOM 10 N PHE A 2 0.460 4.339 -3.200 1.00 0.00 N ATOM 11 CA PHE A 2 1.577 3.468 -3.544 1.00 0.00 C ATOM 12 C PHE A 2 2.906 4.120 -3.168 1.00 0.00 C ATOM 13 O PHE A 2 3.759 4.358 -4.023 1.00 0.00 O ATOM 14 CB PHE A 2 1.550 3.138 -5.040 1.00 0.00 C ATOM 15 CG PHE A 2 0.976 1.783 -5.343 1.00 0.00 C ATOM 16 CD1 PHE A 2 -0.274 1.424 -4.868 1.00 0.00 C ATOM 17 CD2 PHE A 2 1.688 0.869 -6.104 1.00 0.00 C ATOM 18 CE1 PHE A 2 -0.805 0.178 -5.143 1.00 0.00 C ATOM 19 CE2 PHE A 2 1.163 -0.378 -6.384 1.00 0.00 C ATOM 20 CZ PHE A 2 -0.086 -0.725 -5.902 1.00 0.00 C ATOM 0 H PHE A 2 -0.205 3.932 -2.542 1.00 0.00 H new ATOM 0 HA PHE A 2 1.478 2.542 -2.978 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.966 3.896 -5.561 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.565 3.191 -5.434 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.841 2.126 -4.275 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.664 1.135 -6.482 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.781 -0.089 -4.765 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.727 -1.081 -6.979 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.498 -1.699 -6.118 1.00 0.00 H new ATOM 30 N GLY A 3 3.073 4.406 -1.881 1.00 0.00 N ATOM 31 CA GLY A 3 4.297 5.028 -1.411 1.00 0.00 C ATOM 32 C GLY A 3 5.358 4.019 -1.013 1.00 0.00 C ATOM 33 O GLY A 3 6.293 4.350 -0.284 1.00 0.00 O ATOM 0 H GLY A 3 2.382 4.218 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.693 5.675 -2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.070 5.665 -0.556 1.00 0.00 H new ATOM 37 N CYS A 4 5.218 2.785 -1.490 1.00 0.00 N ATOM 38 CA CYS A 4 6.176 1.733 -1.176 1.00 0.00 C ATOM 39 C CYS A 4 7.149 1.524 -2.334 1.00 0.00 C ATOM 40 O CYS A 4 6.823 0.865 -3.321 1.00 0.00 O ATOM 41 CB CYS A 4 5.442 0.426 -0.862 1.00 0.00 C ATOM 42 SG CYS A 4 5.756 -0.218 0.813 1.00 0.00 S ATOM 0 H CYS A 4 4.451 2.491 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 4 6.746 2.039 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.371 0.585 -0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.737 -0.328 -1.591 1.00 0.00 H new ATOM 47 N ASN A 5 8.343 2.093 -2.205 1.00 0.00 N ATOM 48 CA ASN A 5 9.364 1.972 -3.241 1.00 0.00 C ATOM 49 C ASN A 5 10.383 0.895 -2.881 1.00 0.00 C ATOM 50 O ASN A 5 11.550 0.977 -3.266 1.00 0.00 O ATOM 51 CB ASN A 5 10.071 3.314 -3.445 1.00 0.00 C ATOM 52 CG ASN A 5 9.470 4.117 -4.581 1.00 0.00 C ATOM 53 OD1 ASN A 5 9.715 3.835 -5.755 1.00 0.00 O ATOM 54 ND2 ASN A 5 8.678 5.127 -4.238 1.00 0.00 N ATOM 0 H ASN A 5 8.628 2.642 -1.394 1.00 0.00 H new ATOM 0 HA ASN A 5 8.872 1.682 -4.169 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.015 3.895 -2.524 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.127 3.138 -3.647 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.246 5.704 -4.960 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.502 5.325 -3.253 1.00 0.00 H new ATOM 61 N GLY A 6 9.934 -0.115 -2.142 1.00 0.00 N ATOM 62 CA GLY A 6 10.820 -1.193 -1.745 1.00 0.00 C ATOM 63 C GLY A 6 11.823 -0.766 -0.689 1.00 0.00 C ATOM 64 O GLY A 6 11.541 0.126 0.112 1.00 0.00 O ATOM 0 H GLY A 6 8.973 -0.206 -1.812 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.227 -2.024 -1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.355 -1.560 -2.621 1.00 0.00 H new ATOM 68 N PRO A 7 13.014 -1.390 -0.661 1.00 0.00 N ATOM 69 CA PRO A 7 14.059 -1.059 0.316 1.00 0.00 C ATOM 70 C PRO A 7 14.473 0.407 0.252 1.00 0.00 C ATOM 71 O PRO A 7 15.030 0.946 1.209 1.00 0.00 O ATOM 72 CB PRO A 7 15.231 -1.961 -0.088 1.00 0.00 C ATOM 73 CG PRO A 7 14.614 -3.068 -0.870 1.00 0.00 C ATOM 74 CD PRO A 7 13.435 -2.465 -1.577 1.00 0.00 C ATOM 0 HA PRO A 7 13.717 -1.215 1.339 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.961 -1.415 -0.685 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.756 -2.342 0.788 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.325 -3.486 -1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 7 14.303 -3.882 -0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.708 -2.076 -2.558 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.641 -3.196 -1.734 1.00 0.00 H new ATOM 82 N TRP A 8 14.199 1.048 -0.879 1.00 0.00 N ATOM 83 CA TRP A 8 14.545 2.452 -1.065 1.00 0.00 C ATOM 84 C TRP A 8 13.784 3.333 -0.081 1.00 0.00 C ATOM 85 O TRP A 8 14.378 3.971 0.788 1.00 0.00 O ATOM 86 CB TRP A 8 14.239 2.886 -2.500 1.00 0.00 C ATOM 87 CG TRP A 8 15.415 3.494 -3.201 1.00 0.00 C ATOM 88 CD1 TRP A 8 15.831 4.793 -3.126 1.00 0.00 C ATOM 89 CD2 TRP A 8 16.324 2.829 -4.084 1.00 0.00 C ATOM 90 NE1 TRP A 8 16.945 4.974 -3.911 1.00 0.00 N ATOM 91 CE2 TRP A 8 17.267 3.784 -4.508 1.00 0.00 C ATOM 92 CE3 TRP A 8 16.432 1.518 -4.556 1.00 0.00 C ATOM 93 CZ2 TRP A 8 18.304 3.468 -5.383 1.00 0.00 C ATOM 94 CZ3 TRP A 8 17.462 1.206 -5.424 1.00 0.00 C ATOM 95 CH2 TRP A 8 18.386 2.177 -5.829 1.00 0.00 C ATOM 0 H TRP A 8 13.738 0.617 -1.681 1.00 0.00 H new ATOM 0 HA TRP A 8 15.612 2.568 -0.877 1.00 0.00 H new ATOM 0 HB2 TRP A 8 13.894 2.022 -3.067 1.00 0.00 H new ATOM 0 HB3 TRP A 8 13.421 3.606 -2.487 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.355 5.563 -2.537 1.00 0.00 H new ATOM 0 HE1 TRP A 8 17.450 5.852 -4.030 1.00 0.00 H new ATOM 0 HE3 TRP A 8 15.724 0.763 -4.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 19.017 4.215 -5.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 17.555 0.196 -5.796 1.00 0.00 H new ATOM 0 HH2 TRP A 8 19.180 1.901 -6.507 1.00 0.00 H new ATOM 106 N ASP A 9 12.464 3.361 -0.226 1.00 0.00 N ATOM 107 CA ASP A 9 11.614 4.163 0.647 1.00 0.00 C ATOM 108 C ASP A 9 10.220 3.555 0.750 1.00 0.00 C ATOM 109 O ASP A 9 9.728 2.942 -0.197 1.00 0.00 O ATOM 110 CB ASP A 9 11.520 5.598 0.123 1.00 0.00 C ATOM 111 CG ASP A 9 12.875 6.173 -0.244 1.00 0.00 C ATOM 112 OD1 ASP A 9 13.349 5.904 -1.368 1.00 0.00 O ATOM 113 OD2 ASP A 9 13.461 6.890 0.593 1.00 0.00 O ATOM 0 H ASP A 9 11.959 2.837 -0.941 1.00 0.00 H new ATOM 0 HA ASP A 9 12.062 4.176 1.641 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.871 5.620 -0.752 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.055 6.228 0.881 1.00 0.00 H new ATOM 118 N GLU A 10 9.587 3.725 1.907 1.00 0.00 N ATOM 119 CA GLU A 10 8.250 3.189 2.129 1.00 0.00 C ATOM 120 C GLU A 10 7.671 3.692 3.448 1.00 0.00 C ATOM 121 O GLU A 10 8.405 3.954 4.400 1.00 0.00 O ATOM 122 CB GLU A 10 8.283 1.660 2.124 1.00 0.00 C ATOM 123 CG GLU A 10 9.306 1.070 3.081 1.00 0.00 C ATOM 124 CD GLU A 10 10.012 -0.142 2.504 1.00 0.00 C ATOM 125 OE1 GLU A 10 9.320 -1.038 1.978 1.00 0.00 O ATOM 126 OE2 GLU A 10 11.258 -0.194 2.579 1.00 0.00 O ATOM 0 H GLU A 10 9.978 4.229 2.703 1.00 0.00 H new ATOM 0 HA GLU A 10 7.610 3.535 1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.294 1.283 2.385 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.500 1.313 1.114 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.045 1.831 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.810 0.789 4.010 1.00 0.00 H new ATOM 133 N ASP A 11 6.349 3.821 3.495 1.00 0.00 N ATOM 134 CA ASP A 11 5.669 4.290 4.697 1.00 0.00 C ATOM 135 C ASP A 11 4.629 3.273 5.163 1.00 0.00 C ATOM 136 O ASP A 11 4.438 2.234 4.531 1.00 0.00 O ATOM 137 CB ASP A 11 5.003 5.643 4.437 1.00 0.00 C ATOM 138 CG ASP A 11 5.412 6.693 5.450 1.00 0.00 C ATOM 139 OD1 ASP A 11 6.593 6.698 5.856 1.00 0.00 O ATOM 140 OD2 ASP A 11 4.551 7.511 5.838 1.00 0.00 O ATOM 0 H ASP A 11 5.727 3.607 2.715 1.00 0.00 H new ATOM 0 HA ASP A 11 6.413 4.408 5.485 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.264 5.987 3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.920 5.522 4.460 1.00 0.00 H new ATOM 145 N ASP A 12 3.964 3.579 6.272 1.00 0.00 N ATOM 146 CA ASP A 12 2.948 2.689 6.822 1.00 0.00 C ATOM 147 C ASP A 12 1.543 3.158 6.455 1.00 0.00 C ATOM 148 O ASP A 12 0.617 2.352 6.352 1.00 0.00 O ATOM 149 CB ASP A 12 3.086 2.606 8.344 1.00 0.00 C ATOM 150 CG ASP A 12 2.946 3.960 9.013 1.00 0.00 C ATOM 151 OD1 ASP A 12 3.743 4.865 8.691 1.00 0.00 O ATOM 152 OD2 ASP A 12 2.040 4.113 9.858 1.00 0.00 O ATOM 0 H ASP A 12 4.110 4.435 6.807 1.00 0.00 H new ATOM 0 HA ASP A 12 3.101 1.700 6.390 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.328 1.929 8.738 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.057 2.179 8.595 1.00 0.00 H new ATOM 157 N MET A 13 1.386 4.464 6.263 1.00 0.00 N ATOM 158 CA MET A 13 0.088 5.033 5.915 1.00 0.00 C ATOM 159 C MET A 13 -0.020 5.301 4.416 1.00 0.00 C ATOM 160 O MET A 13 -1.119 5.344 3.864 1.00 0.00 O ATOM 161 CB MET A 13 -0.146 6.329 6.694 1.00 0.00 C ATOM 162 CG MET A 13 -0.933 6.130 7.979 1.00 0.00 C ATOM 163 SD MET A 13 -1.255 7.680 8.843 1.00 0.00 S ATOM 164 CE MET A 13 -1.926 8.676 7.515 1.00 0.00 C ATOM 0 H MET A 13 2.139 5.147 6.342 1.00 0.00 H new ATOM 0 HA MET A 13 -0.678 4.305 6.184 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.818 6.779 6.933 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.678 7.036 6.057 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.881 5.643 7.748 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.382 5.459 8.638 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.550 9.466 7.932 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.110 9.121 6.945 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.527 8.048 6.858 1.00 0.00 H new ATOM 174 N GLN A 14 1.123 5.486 3.761 1.00 0.00 N ATOM 175 CA GLN A 14 1.148 5.755 2.326 1.00 0.00 C ATOM 176 C GLN A 14 0.333 4.717 1.557 1.00 0.00 C ATOM 177 O GLN A 14 -0.662 5.049 0.913 1.00 0.00 O ATOM 178 CB GLN A 14 2.591 5.772 1.815 1.00 0.00 C ATOM 179 CG GLN A 14 2.998 7.098 1.193 1.00 0.00 C ATOM 180 CD GLN A 14 4.458 7.431 1.434 1.00 0.00 C ATOM 181 OE1 GLN A 14 5.352 6.786 0.887 1.00 0.00 O ATOM 182 NE2 GLN A 14 4.706 8.442 2.258 1.00 0.00 N ATOM 0 H GLN A 14 2.043 5.455 4.200 1.00 0.00 H new ATOM 0 HA GLN A 14 0.698 6.734 2.159 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.264 5.546 2.642 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.716 4.980 1.077 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.809 7.065 0.120 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.375 7.894 1.602 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.934 8.949 2.690 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.669 8.711 2.459 1.00 0.00 H new ATOM 191 N CYS A 15 0.763 3.461 1.628 1.00 0.00 N ATOM 192 CA CYS A 15 0.074 2.377 0.939 1.00 0.00 C ATOM 193 C CYS A 15 -1.372 2.261 1.414 1.00 0.00 C ATOM 194 O CYS A 15 -2.257 1.873 0.651 1.00 0.00 O ATOM 195 CB CYS A 15 0.806 1.054 1.166 1.00 0.00 C ATOM 196 SG CYS A 15 0.335 -0.266 0.002 1.00 0.00 S ATOM 0 H CYS A 15 1.586 3.169 2.156 1.00 0.00 H new ATOM 0 HA CYS A 15 0.069 2.603 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.879 1.227 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.612 0.713 2.183 1.00 0.00 H new ATOM 201 N HIS A 16 -1.602 2.598 2.678 1.00 0.00 N ATOM 202 CA HIS A 16 -2.940 2.531 3.256 1.00 0.00 C ATOM 203 C HIS A 16 -3.859 3.583 2.640 1.00 0.00 C ATOM 204 O HIS A 16 -5.076 3.410 2.601 1.00 0.00 O ATOM 205 CB HIS A 16 -2.871 2.724 4.772 1.00 0.00 C ATOM 206 CG HIS A 16 -4.190 2.548 5.460 1.00 0.00 C ATOM 207 ND1 HIS A 16 -4.494 1.447 6.235 1.00 0.00 N ATOM 208 CD2 HIS A 16 -5.287 3.340 5.489 1.00 0.00 C ATOM 209 CE1 HIS A 16 -5.721 1.570 6.709 1.00 0.00 C ATOM 210 NE2 HIS A 16 -6.224 2.710 6.272 1.00 0.00 N ATOM 0 H HIS A 16 -0.880 2.920 3.322 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.352 1.546 3.037 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.156 2.014 5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.490 3.723 4.986 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.404 4.290 4.990 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.227 0.859 7.346 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.157 3.065 6.482 1.00 0.00 H new ATOM 219 N ASN A 17 -3.268 4.676 2.164 1.00 0.00 N ATOM 220 CA ASN A 17 -4.035 5.757 1.554 1.00 0.00 C ATOM 221 C ASN A 17 -4.605 5.336 0.202 1.00 0.00 C ATOM 222 O ASN A 17 -5.799 5.493 -0.053 1.00 0.00 O ATOM 223 CB ASN A 17 -3.157 6.998 1.384 1.00 0.00 C ATOM 224 CG ASN A 17 -2.474 7.404 2.675 1.00 0.00 C ATOM 225 OD1 ASN A 17 -1.279 7.697 2.693 1.00 0.00 O ATOM 226 ND2 ASN A 17 -3.233 7.422 3.765 1.00 0.00 N ATOM 0 H ASN A 17 -2.261 4.836 2.189 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.867 5.992 2.217 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.402 6.804 0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.768 7.826 1.024 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.829 7.686 4.663 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.220 7.171 3.703 1.00 0.00 H new ATOM 233 N HIS A 18 -3.745 4.805 -0.661 1.00 0.00 N ATOM 234 CA HIS A 18 -4.161 4.365 -1.991 1.00 0.00 C ATOM 235 C HIS A 18 -5.393 3.466 -1.914 1.00 0.00 C ATOM 236 O HIS A 18 -6.457 3.807 -2.431 1.00 0.00 O ATOM 237 CB HIS A 18 -3.016 3.624 -2.686 1.00 0.00 C ATOM 238 CG HIS A 18 -3.391 3.051 -4.019 1.00 0.00 C ATOM 239 ND1 HIS A 18 -3.750 3.829 -5.101 1.00 0.00 N ATOM 240 CD2 HIS A 18 -3.464 1.766 -4.442 1.00 0.00 C ATOM 241 CE1 HIS A 18 -4.029 3.047 -6.129 1.00 0.00 C ATOM 242 NE2 HIS A 18 -3.863 1.792 -5.756 1.00 0.00 N ATOM 0 H HIS A 18 -2.754 4.668 -0.464 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.420 5.250 -2.572 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.178 4.309 -2.817 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.670 2.818 -2.038 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.249 0.885 -3.855 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.340 3.379 -7.109 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.008 0.974 -6.348 1.00 0.00 H new ATOM 251 N CYS A 19 -5.239 2.315 -1.268 1.00 0.00 N ATOM 252 CA CYS A 19 -6.335 1.362 -1.125 1.00 0.00 C ATOM 253 C CYS A 19 -7.566 2.027 -0.510 1.00 0.00 C ATOM 254 O CYS A 19 -8.695 1.590 -0.733 1.00 0.00 O ATOM 255 CB CYS A 19 -5.895 0.177 -0.263 1.00 0.00 C ATOM 256 SG CYS A 19 -4.312 -0.566 -0.778 1.00 0.00 S ATOM 0 H CYS A 19 -4.365 2.019 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.602 1.003 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.810 0.506 0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.671 -0.588 -0.292 1.00 0.00 H new ATOM 261 N LYS A 20 -7.341 3.086 0.261 1.00 0.00 N ATOM 262 CA LYS A 20 -8.435 3.808 0.902 1.00 0.00 C ATOM 263 C LYS A 20 -9.282 4.544 -0.134 1.00 0.00 C ATOM 264 O LYS A 20 -10.477 4.758 0.067 1.00 0.00 O ATOM 265 CB LYS A 20 -7.887 4.800 1.931 1.00 0.00 C ATOM 266 CG LYS A 20 -8.498 4.639 3.315 1.00 0.00 C ATOM 267 CD LYS A 20 -8.704 5.983 3.993 1.00 0.00 C ATOM 268 CE LYS A 20 -7.591 6.284 4.983 1.00 0.00 C ATOM 269 NZ LYS A 20 -6.554 7.178 4.397 1.00 0.00 N ATOM 0 H LYS A 20 -6.414 3.463 0.457 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.068 3.081 1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.806 4.677 2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.069 5.815 1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.454 4.121 3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.849 4.016 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.744 6.769 3.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.663 5.987 4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.013 6.752 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.127 5.351 5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.684 7.118 4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.352 6.882 3.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.901 8.159 4.397 1.00 0.00 H new ATOM 283 N SER A 21 -8.653 4.932 -1.239 1.00 0.00 N ATOM 284 CA SER A 21 -9.348 5.646 -2.305 1.00 0.00 C ATOM 285 C SER A 21 -9.779 4.691 -3.413 1.00 0.00 C ATOM 286 O SER A 21 -9.740 5.037 -4.594 1.00 0.00 O ATOM 287 CB SER A 21 -8.448 6.741 -2.881 1.00 0.00 C ATOM 288 OG SER A 21 -8.592 7.951 -2.159 1.00 0.00 O ATOM 0 H SER A 21 -7.663 4.764 -1.420 1.00 0.00 H new ATOM 0 HA SER A 21 -10.241 6.103 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.408 6.416 -2.848 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.697 6.907 -3.929 1.00 0.00 H new ATOM 0 HG SER A 21 -8.005 8.634 -2.545 1.00 0.00 H new ATOM 294 N ILE A 22 -10.193 3.488 -3.027 1.00 0.00 N ATOM 295 CA ILE A 22 -10.633 2.487 -3.991 1.00 0.00 C ATOM 296 C ILE A 22 -11.882 1.762 -3.499 1.00 0.00 C ATOM 297 O ILE A 22 -12.116 1.654 -2.296 1.00 0.00 O ATOM 298 CB ILE A 22 -9.527 1.453 -4.278 1.00 0.00 C ATOM 299 CG1 ILE A 22 -8.220 2.163 -4.640 1.00 0.00 C ATOM 300 CG2 ILE A 22 -9.954 0.513 -5.397 1.00 0.00 C ATOM 301 CD1 ILE A 22 -7.084 1.216 -4.966 1.00 0.00 C ATOM 0 H ILE A 22 -10.233 3.184 -2.054 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.865 3.019 -4.914 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.362 0.860 -3.378 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.396 2.814 -5.496 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.922 2.802 -3.809 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.161 -0.211 -5.587 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.863 -0.013 -5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.144 1.089 -6.303 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.191 1.790 -5.213 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.881 0.581 -4.104 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.362 0.594 -5.817 1.00 0.00 H new ATOM 313 N LYS A 23 -12.681 1.270 -4.439 1.00 0.00 N ATOM 314 CA LYS A 23 -13.910 0.558 -4.107 1.00 0.00 C ATOM 315 C LYS A 23 -13.611 -0.740 -3.362 1.00 0.00 C ATOM 316 O LYS A 23 -12.808 -1.556 -3.814 1.00 0.00 O ATOM 317 CB LYS A 23 -14.704 0.257 -5.380 1.00 0.00 C ATOM 318 CG LYS A 23 -16.023 -0.454 -5.123 1.00 0.00 C ATOM 319 CD LYS A 23 -16.404 -1.357 -6.285 1.00 0.00 C ATOM 320 CE LYS A 23 -16.546 -0.572 -7.581 1.00 0.00 C ATOM 321 NZ LYS A 23 -17.857 -0.821 -8.240 1.00 0.00 N ATOM 0 H LYS A 23 -12.499 1.351 -5.439 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.504 1.197 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -14.901 1.192 -5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -14.093 -0.357 -6.042 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -15.947 -1.046 -4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.809 0.283 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -15.646 -2.131 -6.409 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.343 -1.863 -6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -16.440 0.493 -7.374 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.740 -0.846 -8.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -17.914 -0.268 -9.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -17.948 -1.833 -8.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -18.626 -0.536 -7.601 1.00 0.00 H new ATOM 335 N GLY A 24 -14.266 -0.924 -2.221 1.00 0.00 N ATOM 336 CA GLY A 24 -14.064 -2.126 -1.433 1.00 0.00 C ATOM 337 C GLY A 24 -12.843 -2.042 -0.537 1.00 0.00 C ATOM 338 O GLY A 24 -12.949 -2.182 0.682 1.00 0.00 O ATOM 0 H GLY A 24 -14.934 -0.261 -1.827 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.947 -2.306 -0.820 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -13.960 -2.980 -2.102 1.00 0.00 H new ATOM 342 N TYR A 25 -11.681 -1.817 -1.141 1.00 0.00 N ATOM 343 CA TYR A 25 -10.432 -1.721 -0.391 1.00 0.00 C ATOM 344 C TYR A 25 -10.537 -0.692 0.731 1.00 0.00 C ATOM 345 O TYR A 25 -11.504 0.067 0.805 1.00 0.00 O ATOM 346 CB TYR A 25 -9.278 -1.353 -1.326 1.00 0.00 C ATOM 347 CG TYR A 25 -9.213 -2.188 -2.587 1.00 0.00 C ATOM 348 CD1 TYR A 25 -9.754 -3.469 -2.632 1.00 0.00 C ATOM 349 CD2 TYR A 25 -8.606 -1.694 -3.734 1.00 0.00 C ATOM 350 CE1 TYR A 25 -9.692 -4.230 -3.783 1.00 0.00 C ATOM 351 CE2 TYR A 25 -8.541 -2.448 -4.889 1.00 0.00 C ATOM 352 CZ TYR A 25 -9.085 -3.714 -4.909 1.00 0.00 C ATOM 353 OH TYR A 25 -9.022 -4.468 -6.059 1.00 0.00 O ATOM 0 H TYR A 25 -11.577 -1.697 -2.149 1.00 0.00 H new ATOM 0 HA TYR A 25 -10.237 -2.696 0.056 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.370 -0.303 -1.603 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.338 -1.459 -0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.231 -3.875 -1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.177 -0.703 -3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.116 -5.223 -3.801 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.066 -2.047 -5.772 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.564 -3.958 -6.760 1.00 0.00 H new ATOM 363 N LYS A 26 -9.533 -0.674 1.602 1.00 0.00 N ATOM 364 CA LYS A 26 -9.504 0.259 2.723 1.00 0.00 C ATOM 365 C LYS A 26 -8.092 0.785 2.953 1.00 0.00 C ATOM 366 O LYS A 26 -7.859 1.994 2.955 1.00 0.00 O ATOM 367 CB LYS A 26 -10.018 -0.421 3.994 1.00 0.00 C ATOM 368 CG LYS A 26 -10.135 0.520 5.182 1.00 0.00 C ATOM 369 CD LYS A 26 -9.627 -0.126 6.462 1.00 0.00 C ATOM 370 CE LYS A 26 -10.435 -1.361 6.824 1.00 0.00 C ATOM 371 NZ LYS A 26 -9.658 -2.615 6.618 1.00 0.00 N ATOM 0 H LYS A 26 -8.727 -1.297 1.553 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.154 1.100 2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.995 -0.860 3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -9.348 -1.240 4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.568 1.430 4.983 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.176 0.815 5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.579 -0.399 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.677 0.594 7.278 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.750 -1.296 7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.341 -1.392 6.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.065 -3.375 7.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.698 -2.887 5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.668 -2.460 6.896 1.00 0.00 H new ATOM 385 N GLY A 27 -7.151 -0.134 3.146 1.00 0.00 N ATOM 386 CA GLY A 27 -5.771 0.248 3.374 1.00 0.00 C ATOM 387 C GLY A 27 -4.814 -0.909 3.168 1.00 0.00 C ATOM 388 O GLY A 27 -4.301 -1.111 2.069 1.00 0.00 O ATOM 0 H GLY A 27 -7.321 -1.140 3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.505 1.062 2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.664 0.629 4.390 1.00 0.00 H new ATOM 392 N GLY A 28 -4.575 -1.673 4.228 1.00 0.00 N ATOM 393 CA GLY A 28 -3.678 -2.810 4.132 1.00 0.00 C ATOM 394 C GLY A 28 -2.229 -2.432 4.371 1.00 0.00 C ATOM 395 O GLY A 28 -1.939 -1.470 5.082 1.00 0.00 O ATOM 0 H GLY A 28 -4.985 -1.526 5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -3.977 -3.566 4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -3.774 -3.261 3.144 1.00 0.00 H new ATOM 399 N TYR A 29 -1.317 -3.193 3.774 1.00 0.00 N ATOM 400 CA TYR A 29 0.111 -2.937 3.924 1.00 0.00 C ATOM 401 C TYR A 29 0.877 -3.388 2.685 1.00 0.00 C ATOM 402 O TYR A 29 0.284 -3.855 1.712 1.00 0.00 O ATOM 403 CB TYR A 29 0.652 -3.658 5.160 1.00 0.00 C ATOM 404 CG TYR A 29 0.232 -5.108 5.247 1.00 0.00 C ATOM 405 CD1 TYR A 29 0.666 -6.032 4.306 1.00 0.00 C ATOM 406 CD2 TYR A 29 -0.597 -5.551 6.269 1.00 0.00 C ATOM 407 CE1 TYR A 29 0.285 -7.359 4.380 1.00 0.00 C ATOM 408 CE2 TYR A 29 -0.982 -6.877 6.351 1.00 0.00 C ATOM 409 CZ TYR A 29 -0.539 -7.776 5.404 1.00 0.00 C ATOM 410 OH TYR A 29 -0.921 -9.096 5.481 1.00 0.00 O ATOM 0 H TYR A 29 -1.542 -3.992 3.182 1.00 0.00 H new ATOM 0 HA TYR A 29 0.251 -1.863 4.046 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.741 -3.603 5.155 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.311 -3.135 6.054 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.312 -5.709 3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.947 -4.849 7.012 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.631 -8.065 3.640 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.626 -7.207 7.153 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.500 -9.224 6.261 1.00 0.00 H new ATOM 420 N CYS A 30 2.198 -3.249 2.728 1.00 0.00 N ATOM 421 CA CYS A 30 3.046 -3.644 1.608 1.00 0.00 C ATOM 422 C CYS A 30 3.440 -5.113 1.718 1.00 0.00 C ATOM 423 O CYS A 30 3.420 -5.692 2.804 1.00 0.00 O ATOM 424 CB CYS A 30 4.302 -2.772 1.558 1.00 0.00 C ATOM 425 SG CYS A 30 3.966 -0.990 1.378 1.00 0.00 S ATOM 0 H CYS A 30 2.705 -2.866 3.526 1.00 0.00 H new ATOM 0 HA CYS A 30 2.478 -3.504 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.878 -2.932 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.925 -3.099 0.726 1.00 0.00 H new ATOM 430 N ALA A 31 3.801 -5.712 0.587 1.00 0.00 N ATOM 431 CA ALA A 31 4.201 -7.113 0.559 1.00 0.00 C ATOM 432 C ALA A 31 5.520 -7.293 -0.183 1.00 0.00 C ATOM 433 O ALA A 31 5.915 -6.446 -0.984 1.00 0.00 O ATOM 434 CB ALA A 31 3.111 -7.959 -0.084 1.00 0.00 C ATOM 0 H ALA A 31 3.824 -5.248 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 31 4.345 -7.445 1.587 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.422 -9.004 -0.099 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.190 -7.863 0.490 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.940 -7.617 -1.105 1.00 0.00 H new ATOM 440 N LYS A 32 6.198 -8.404 0.088 1.00 0.00 N ATOM 441 CA LYS A 32 7.475 -8.699 -0.554 1.00 0.00 C ATOM 442 C LYS A 32 8.521 -7.645 -0.203 1.00 0.00 C ATOM 443 O LYS A 32 8.924 -6.849 -1.050 1.00 0.00 O ATOM 444 CB LYS A 32 7.299 -8.778 -2.073 1.00 0.00 C ATOM 445 CG LYS A 32 6.245 -9.781 -2.512 1.00 0.00 C ATOM 446 CD LYS A 32 6.657 -11.207 -2.178 1.00 0.00 C ATOM 447 CE LYS A 32 5.507 -11.992 -1.567 1.00 0.00 C ATOM 448 NZ LYS A 32 4.391 -12.186 -2.532 1.00 0.00 N ATOM 0 H LYS A 32 5.884 -9.115 0.748 1.00 0.00 H new ATOM 0 HA LYS A 32 7.824 -9.663 -0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.030 -7.792 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.253 -9.044 -2.528 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.298 -9.551 -2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.081 -9.691 -3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.001 -11.709 -3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.497 -11.191 -1.484 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.869 -12.964 -1.231 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.138 -11.468 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.628 -12.725 -2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.028 -11.259 -2.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.737 -12.709 -3.362 1.00 0.00 H new ATOM 462 N GLY A 33 8.958 -7.650 1.052 1.00 0.00 N ATOM 463 CA GLY A 33 9.955 -6.692 1.494 1.00 0.00 C ATOM 464 C GLY A 33 9.517 -5.255 1.285 1.00 0.00 C ATOM 465 O GLY A 33 10.337 -4.385 0.991 1.00 0.00 O ATOM 0 H GLY A 33 8.640 -8.300 1.771 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.165 -6.854 2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.886 -6.866 0.954 1.00 0.00 H new ATOM 469 N GLY A 34 8.220 -5.006 1.437 1.00 0.00 N ATOM 470 CA GLY A 34 7.697 -3.664 1.260 1.00 0.00 C ATOM 471 C GLY A 34 7.905 -3.140 -0.148 1.00 0.00 C ATOM 472 O GLY A 34 8.070 -1.938 -0.351 1.00 0.00 O ATOM 0 H GLY A 34 7.522 -5.709 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.632 -3.659 1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.181 -2.993 1.969 1.00 0.00 H new ATOM 476 N PHE A 35 7.900 -4.045 -1.122 1.00 0.00 N ATOM 477 CA PHE A 35 8.091 -3.667 -2.518 1.00 0.00 C ATOM 478 C PHE A 35 6.756 -3.599 -3.252 1.00 0.00 C ATOM 479 O PHE A 35 6.578 -2.794 -4.165 1.00 0.00 O ATOM 480 CB PHE A 35 9.020 -4.666 -3.215 1.00 0.00 C ATOM 481 CG PHE A 35 10.036 -4.021 -4.115 1.00 0.00 C ATOM 482 CD1 PHE A 35 9.701 -2.920 -4.890 1.00 0.00 C ATOM 483 CD2 PHE A 35 11.328 -4.518 -4.188 1.00 0.00 C ATOM 484 CE1 PHE A 35 10.636 -2.329 -5.718 1.00 0.00 C ATOM 485 CE2 PHE A 35 12.266 -3.931 -5.016 1.00 0.00 C ATOM 486 CZ PHE A 35 11.919 -2.835 -5.782 1.00 0.00 C ATOM 0 H PHE A 35 7.766 -5.045 -0.970 1.00 0.00 H new ATOM 0 HA PHE A 35 8.548 -2.678 -2.542 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.539 -5.254 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.418 -5.361 -3.801 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.699 -2.521 -4.846 1.00 0.00 H new ATOM 0 HD2 PHE A 35 11.605 -5.374 -3.591 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.363 -1.471 -6.315 1.00 0.00 H new ATOM 0 HE2 PHE A 35 13.269 -4.329 -5.064 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.650 -2.375 -6.430 1.00 0.00 H new ATOM 496 N VAL A 36 5.820 -4.454 -2.850 1.00 0.00 N ATOM 497 CA VAL A 36 4.501 -4.492 -3.471 1.00 0.00 C ATOM 498 C VAL A 36 3.440 -3.903 -2.548 1.00 0.00 C ATOM 499 O VAL A 36 3.579 -3.934 -1.326 1.00 0.00 O ATOM 500 CB VAL A 36 4.099 -5.931 -3.846 1.00 0.00 C ATOM 501 CG1 VAL A 36 2.802 -5.937 -4.639 1.00 0.00 C ATOM 502 CG2 VAL A 36 5.213 -6.609 -4.628 1.00 0.00 C ATOM 0 H VAL A 36 5.951 -5.129 -2.097 1.00 0.00 H new ATOM 0 HA VAL A 36 4.561 -3.891 -4.378 1.00 0.00 H new ATOM 0 HB VAL A 36 3.936 -6.493 -2.926 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.536 -6.963 -4.894 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.007 -5.494 -4.039 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.932 -5.358 -5.553 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.912 -7.625 -4.884 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.410 -6.048 -5.541 1.00 0.00 H new ATOM 0 HG23 VAL A 36 6.117 -6.642 -4.020 1.00 0.00 H new ATOM 512 N CYS A 37 2.378 -3.368 -3.142 1.00 0.00 N ATOM 513 CA CYS A 37 1.291 -2.771 -2.375 1.00 0.00 C ATOM 514 C CYS A 37 -0.019 -3.514 -2.623 1.00 0.00 C ATOM 515 O CYS A 37 -0.512 -3.563 -3.750 1.00 0.00 O ATOM 516 CB CYS A 37 1.134 -1.293 -2.738 1.00 0.00 C ATOM 517 SG CYS A 37 1.738 -0.145 -1.460 1.00 0.00 S ATOM 0 H CYS A 37 2.247 -3.336 -4.153 1.00 0.00 H new ATOM 0 HA CYS A 37 1.537 -2.851 -1.316 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.670 -1.099 -3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.081 -1.087 -2.928 1.00 0.00 H new ATOM 522 N LYS A 38 -0.578 -4.091 -1.564 1.00 0.00 N ATOM 523 CA LYS A 38 -1.831 -4.832 -1.670 1.00 0.00 C ATOM 524 C LYS A 38 -2.998 -4.008 -1.139 1.00 0.00 C ATOM 525 O LYS A 38 -2.806 -3.048 -0.393 1.00 0.00 O ATOM 526 CB LYS A 38 -1.735 -6.151 -0.902 1.00 0.00 C ATOM 527 CG LYS A 38 -0.794 -7.161 -1.538 1.00 0.00 C ATOM 528 CD LYS A 38 -1.378 -8.564 -1.508 1.00 0.00 C ATOM 529 CE LYS A 38 -0.937 -9.377 -2.715 1.00 0.00 C ATOM 530 NZ LYS A 38 -1.656 -8.966 -3.952 1.00 0.00 N ATOM 0 H LYS A 38 -0.184 -4.060 -0.624 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.009 -5.044 -2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.400 -5.946 0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.729 -6.591 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.592 -6.872 -2.569 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.160 -7.152 -1.012 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.066 -9.069 -0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.466 -8.506 -1.485 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.136 -9.257 -2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.116 -10.435 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.471 -9.657 -4.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.678 -8.926 -3.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.323 -8.028 -4.252 1.00 0.00 H new ATOM 544 N CYS A 39 -4.209 -4.391 -1.528 1.00 0.00 N ATOM 545 CA CYS A 39 -5.411 -3.690 -1.090 1.00 0.00 C ATOM 546 C CYS A 39 -6.514 -4.680 -0.731 1.00 0.00 C ATOM 547 O CYS A 39 -6.571 -5.784 -1.273 1.00 0.00 O ATOM 548 CB CYS A 39 -5.899 -2.737 -2.183 1.00 0.00 C ATOM 549 SG CYS A 39 -4.730 -1.399 -2.582 1.00 0.00 S ATOM 0 H CYS A 39 -4.385 -5.183 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.162 -3.111 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.099 -3.311 -3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.845 -2.296 -1.869 1.00 0.00 H new ATOM 554 N TYR A 40 -7.387 -4.278 0.186 1.00 0.00 N ATOM 555 CA TYR A 40 -8.490 -5.130 0.618 1.00 0.00 C ATOM 556 C TYR A 40 -9.369 -4.408 1.634 1.00 0.00 C ATOM 557 O TYR A 40 -10.488 -4.897 1.901 1.00 0.00 O ATOM 558 CB TYR A 40 -7.955 -6.430 1.223 1.00 0.00 C ATOM 559 CG TYR A 40 -6.759 -6.235 2.129 1.00 0.00 C ATOM 560 CD1 TYR A 40 -6.846 -5.440 3.265 1.00 0.00 C ATOM 561 CD2 TYR A 40 -5.544 -6.846 1.847 1.00 0.00 C ATOM 562 CE1 TYR A 40 -5.756 -5.261 4.095 1.00 0.00 C ATOM 563 CE2 TYR A 40 -4.449 -6.672 2.673 1.00 0.00 C ATOM 564 CZ TYR A 40 -4.560 -5.878 3.794 1.00 0.00 C ATOM 565 OH TYR A 40 -3.472 -5.703 4.619 1.00 0.00 O ATOM 566 OXT TYR A 40 -8.932 -3.360 2.154 1.00 0.00 O ATOM 0 H TYR A 40 -7.353 -3.368 0.645 1.00 0.00 H new ATOM 0 HA TYR A 40 -9.095 -5.368 -0.257 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -8.753 -6.912 1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -7.681 -7.110 0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.781 -4.954 3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.453 -7.467 0.968 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -5.840 -4.641 4.975 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.512 -7.156 2.441 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.095 -6.577 4.854 1.00 0.00 H new TER 576 TYR A 40