USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 281 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 16 HIS : no HD1:sc= -0.0407 K(o=0.041,f=-1.8) USER MOD Set 1.2: A 40 TYR OH : rot 80:sc= 0.0817 USER MOD Set 2.1: A 5 ASN :FLIP amide:sc= 0.606 F(o=-2.4,f=-0.56) USER MOD Set 2.2: A 9 GLN : amide:sc= -1.16! C(o=-0.56!,f=-2.8!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.44 K(o=-0.44,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -2.39! C(o=-2.4!,f=-2.9!) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -1.69! (180deg=-2.57!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.000168 (180deg=-0.0563) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 150:sc= -0.234 USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -0.0376 (180deg=-0.273) USER MOD Single : A 38 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0262) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.413 -1.600 7.618 1.00 1.75 N ATOM 2 CA GLY A 1 4.031 -2.490 6.607 1.00 0.95 C ATOM 3 C GLY A 1 3.062 -3.523 6.099 1.00 1.06 C ATOM 4 O GLY A 1 2.795 -4.515 6.774 1.00 2.12 O ATOM 0 H1 GLY A 1 4.114 -0.903 7.942 1.00 1.75 H new ATOM 0 H2 GLY A 1 2.602 -1.105 7.195 1.00 1.75 H new ATOM 0 H3 GLY A 1 3.089 -2.167 8.427 1.00 1.75 H new ATOM 0 HA2 GLY A 1 4.395 -1.892 5.771 1.00 0.95 H new ATOM 0 HA3 GLY A 1 4.897 -2.988 7.043 1.00 0.95 H new ATOM 10 N PHE A 2 2.521 -3.288 4.912 1.00 0.58 N ATOM 11 CA PHE A 2 1.600 -4.231 4.303 1.00 0.59 C ATOM 12 C PHE A 2 2.085 -4.640 2.920 1.00 0.60 C ATOM 13 O PHE A 2 1.452 -4.342 1.911 1.00 0.84 O ATOM 14 CB PHE A 2 0.197 -3.634 4.213 1.00 0.66 C ATOM 15 CG PHE A 2 -0.403 -3.318 5.547 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.463 -2.015 6.005 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.908 -4.329 6.339 1.00 0.89 C ATOM 18 CE1 PHE A 2 -1.020 -1.726 7.236 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.466 -4.051 7.569 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.523 -2.746 8.019 1.00 0.99 C ATOM 0 H PHE A 2 2.705 -2.454 4.354 1.00 0.58 H new ATOM 0 HA PHE A 2 1.560 -5.119 4.934 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.236 -2.723 3.616 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.454 -4.333 3.687 1.00 0.66 H new ATOM 0 HD1 PHE A 2 -0.071 -1.215 5.395 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.866 -5.351 5.991 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -1.062 -0.705 7.585 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.858 -4.852 8.179 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.960 -2.524 8.981 1.00 0.99 H new ATOM 30 N GLY A 3 3.224 -5.308 2.884 1.00 0.67 N ATOM 31 CA GLY A 3 3.739 -5.827 1.632 1.00 0.77 C ATOM 32 C GLY A 3 4.955 -5.089 1.124 1.00 0.66 C ATOM 33 O GLY A 3 5.992 -5.704 0.874 1.00 0.89 O ATOM 0 H GLY A 3 3.805 -5.502 3.700 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.991 -6.879 1.761 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.954 -5.778 0.878 1.00 0.77 H new ATOM 37 N CYS A 4 4.824 -3.780 0.945 1.00 0.59 N ATOM 38 CA CYS A 4 5.910 -2.971 0.403 1.00 0.61 C ATOM 39 C CYS A 4 7.166 -3.079 1.272 1.00 0.69 C ATOM 40 O CYS A 4 8.198 -3.547 0.795 1.00 1.67 O ATOM 41 CB CYS A 4 5.471 -1.512 0.253 1.00 0.67 C ATOM 42 SG CYS A 4 5.633 -0.869 -1.444 1.00 1.06 S ATOM 0 H CYS A 4 3.977 -3.256 1.167 1.00 0.59 H new ATOM 0 HA CYS A 4 6.158 -3.356 -0.586 1.00 0.61 H new ATOM 0 HB2 CYS A 4 4.432 -1.420 0.569 1.00 0.67 H new ATOM 0 HB3 CYS A 4 6.065 -0.892 0.925 1.00 0.67 H new ATOM 47 N ASN A 5 7.085 -2.658 2.532 1.00 0.79 N ATOM 48 CA ASN A 5 8.205 -2.812 3.476 1.00 0.74 C ATOM 49 C ASN A 5 9.480 -2.145 2.961 1.00 0.83 C ATOM 50 O ASN A 5 10.594 -2.605 3.236 1.00 1.36 O ATOM 51 CB ASN A 5 8.495 -4.296 3.746 1.00 0.79 C ATOM 52 CG ASN A 5 7.321 -5.045 4.340 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.603 -4.398 5.235 1.00 1.68 O flip ATOM 54 ND2 ASN A 5 7.084 -6.211 4.027 1.00 1.09 N flip ATOM 0 H ASN A 5 6.260 -2.208 2.929 1.00 0.79 H new ATOM 0 HA ASN A 5 7.902 -2.322 4.401 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.787 -4.776 2.812 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.345 -4.374 4.424 1.00 0.79 H new ATOM 0 HD21 ASN A 5 7.662 -6.679 3.329 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.309 -6.709 4.465 1.00 1.09 H new ATOM 61 N GLY A 6 9.316 -1.067 2.216 1.00 0.55 N ATOM 62 CA GLY A 6 10.459 -0.364 1.680 1.00 0.55 C ATOM 63 C GLY A 6 10.764 -0.752 0.246 1.00 0.44 C ATOM 64 O GLY A 6 10.217 -1.728 -0.266 1.00 0.50 O ATOM 0 H GLY A 6 8.411 -0.665 1.972 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.277 0.709 1.731 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.331 -0.569 2.301 1.00 0.55 H new ATOM 68 N PRO A 7 11.655 0.004 -0.412 1.00 0.44 N ATOM 69 CA PRO A 7 12.027 -0.188 -1.826 1.00 0.51 C ATOM 70 C PRO A 7 12.454 -1.615 -2.173 1.00 0.58 C ATOM 71 O PRO A 7 12.173 -2.109 -3.264 1.00 0.72 O ATOM 72 CB PRO A 7 13.234 0.741 -2.013 1.00 0.58 C ATOM 73 CG PRO A 7 13.609 1.219 -0.651 1.00 0.61 C ATOM 74 CD PRO A 7 12.368 1.143 0.176 1.00 0.55 C ATOM 0 HA PRO A 7 11.171 0.020 -2.468 1.00 0.51 H new ATOM 0 HB2 PRO A 7 14.064 0.211 -2.481 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.983 1.579 -2.664 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.399 0.600 -0.225 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.990 2.240 -0.688 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.594 0.979 1.230 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.784 2.061 0.114 1.00 0.55 H new ATOM 82 N TRP A 8 13.147 -2.251 -1.238 1.00 0.64 N ATOM 83 CA TRP A 8 13.757 -3.560 -1.447 1.00 0.82 C ATOM 84 C TRP A 8 12.732 -4.577 -1.926 1.00 0.73 C ATOM 85 O TRP A 8 13.000 -5.384 -2.815 1.00 0.87 O ATOM 86 CB TRP A 8 14.376 -4.052 -0.139 1.00 1.03 C ATOM 87 CG TRP A 8 15.042 -2.971 0.654 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.420 -2.003 1.385 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.448 -2.751 0.807 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.350 -1.189 1.979 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.604 -1.628 1.641 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.589 -3.393 0.321 1.00 1.99 C ATOM 93 CZ2 TRP A 8 17.858 -1.134 1.997 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.831 -2.902 0.675 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.957 -1.781 1.506 1.00 2.60 C ATOM 0 H TRP A 8 13.304 -1.871 -0.305 1.00 0.64 H new ATOM 0 HA TRP A 8 14.526 -3.456 -2.213 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.598 -4.511 0.471 1.00 1.03 H new ATOM 0 HB3 TRP A 8 15.107 -4.829 -0.363 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.350 -1.893 1.482 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.143 -0.388 2.575 1.00 1.38 H new ATOM 0 HE3 TRP A 8 17.502 -4.258 -0.320 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 17.957 -0.271 2.638 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.720 -3.391 0.305 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.942 -1.421 1.764 1.00 2.60 H new ATOM 106 N GLN A 9 11.560 -4.533 -1.325 1.00 0.64 N ATOM 107 CA GLN A 9 10.495 -5.456 -1.668 1.00 0.79 C ATOM 108 C GLN A 9 9.449 -4.720 -2.487 1.00 0.82 C ATOM 109 O GLN A 9 9.204 -5.055 -3.648 1.00 1.45 O ATOM 110 CB GLN A 9 9.878 -6.053 -0.397 1.00 1.02 C ATOM 111 CG GLN A 9 10.611 -5.662 0.884 1.00 0.92 C ATOM 112 CD GLN A 9 10.268 -6.561 2.050 1.00 1.36 C ATOM 113 OE1 GLN A 9 9.167 -7.105 2.132 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.213 -6.731 2.961 1.00 2.02 N ATOM 0 H GLN A 9 11.320 -3.865 -0.593 1.00 0.64 H new ATOM 0 HA GLN A 9 10.896 -6.279 -2.259 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.839 -5.732 -0.323 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.870 -7.140 -0.483 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.686 -5.697 0.708 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.363 -4.632 1.140 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.113 -6.262 2.856 1.00 2.02 H new ATOM 0 HE22 GLN A 9 11.042 -7.331 3.768 1.00 2.02 H new ATOM 123 N GLU A 10 8.863 -3.707 -1.864 1.00 0.51 N ATOM 124 CA GLU A 10 7.949 -2.783 -2.515 1.00 0.50 C ATOM 125 C GLU A 10 6.844 -3.509 -3.278 1.00 0.52 C ATOM 126 O GLU A 10 6.685 -3.332 -4.485 1.00 0.85 O ATOM 127 CB GLU A 10 8.723 -1.849 -3.443 1.00 0.56 C ATOM 128 CG GLU A 10 8.066 -0.493 -3.618 1.00 0.65 C ATOM 129 CD GLU A 10 8.864 0.420 -4.521 1.00 1.27 C ATOM 130 OE1 GLU A 10 9.780 1.107 -4.029 1.00 1.65 O ATOM 131 OE2 GLU A 10 8.584 0.450 -5.738 1.00 1.86 O ATOM 0 H GLU A 10 9.013 -3.502 -0.876 1.00 0.51 H new ATOM 0 HA GLU A 10 7.463 -2.194 -1.737 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.729 -1.709 -3.048 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.827 -2.323 -4.419 1.00 0.56 H new ATOM 0 HG2 GLU A 10 7.067 -0.627 -4.032 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.946 -0.021 -2.643 1.00 0.65 H new ATOM 138 N ASP A 11 6.097 -4.347 -2.572 1.00 0.55 N ATOM 139 CA ASP A 11 4.924 -4.981 -3.154 1.00 0.65 C ATOM 140 C ASP A 11 3.746 -4.018 -3.072 1.00 0.81 C ATOM 141 O ASP A 11 3.005 -4.008 -2.088 1.00 1.37 O ATOM 142 CB ASP A 11 4.584 -6.282 -2.426 1.00 0.69 C ATOM 143 CG ASP A 11 3.755 -7.216 -3.284 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.630 -6.841 -3.669 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.232 -8.332 -3.583 1.00 1.72 O ATOM 0 H ASP A 11 6.281 -4.602 -1.602 1.00 0.55 H new ATOM 0 HA ASP A 11 5.136 -5.224 -4.195 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.506 -6.784 -2.131 1.00 0.69 H new ATOM 0 HB3 ASP A 11 4.039 -6.053 -1.510 1.00 0.69 H new ATOM 150 N ASP A 12 3.594 -3.203 -4.105 1.00 0.69 N ATOM 151 CA ASP A 12 2.586 -2.147 -4.117 1.00 0.85 C ATOM 152 C ASP A 12 1.182 -2.732 -4.147 1.00 0.65 C ATOM 153 O ASP A 12 0.258 -2.203 -3.524 1.00 0.75 O ATOM 154 CB ASP A 12 2.792 -1.238 -5.328 1.00 1.17 C ATOM 155 CG ASP A 12 1.935 0.014 -5.283 1.00 1.59 C ATOM 156 OD1 ASP A 12 2.404 1.046 -4.749 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.797 -0.019 -5.804 1.00 2.01 O ATOM 0 H ASP A 12 4.159 -3.252 -4.953 1.00 0.69 H new ATOM 0 HA ASP A 12 2.697 -1.564 -3.203 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.842 -0.951 -5.385 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.564 -1.795 -6.237 1.00 1.17 H new ATOM 162 N LEU A 13 1.029 -3.833 -4.871 1.00 0.47 N ATOM 163 CA LEU A 13 -0.267 -4.474 -5.008 1.00 0.35 C ATOM 164 C LEU A 13 -0.750 -5.024 -3.674 1.00 0.27 C ATOM 165 O LEU A 13 -1.945 -5.021 -3.403 1.00 0.28 O ATOM 166 CB LEU A 13 -0.220 -5.595 -6.040 1.00 0.41 C ATOM 167 CG LEU A 13 -1.591 -6.150 -6.438 1.00 0.44 C ATOM 168 CD1 LEU A 13 -2.390 -5.107 -7.205 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.435 -7.419 -7.256 1.00 0.54 C ATOM 0 H LEU A 13 1.787 -4.298 -5.371 1.00 0.47 H new ATOM 0 HA LEU A 13 -0.970 -3.714 -5.349 1.00 0.35 H new ATOM 0 HB2 LEU A 13 0.283 -5.227 -6.935 1.00 0.41 H new ATOM 0 HB3 LEU A 13 0.387 -6.410 -5.645 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.140 -6.396 -5.529 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -3.361 -5.521 -7.479 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -2.534 -4.227 -6.579 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -1.848 -4.825 -8.108 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.419 -7.799 -7.530 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -0.866 -7.202 -8.160 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -0.908 -8.169 -6.667 1.00 0.54 H new ATOM 181 N LYS A 14 0.175 -5.496 -2.843 1.00 0.27 N ATOM 182 CA LYS A 14 -0.178 -5.975 -1.511 1.00 0.29 C ATOM 183 C LYS A 14 -0.813 -4.849 -0.703 1.00 0.29 C ATOM 184 O LYS A 14 -1.818 -5.052 -0.022 1.00 0.31 O ATOM 185 CB LYS A 14 1.052 -6.500 -0.777 1.00 0.36 C ATOM 186 CG LYS A 14 0.717 -7.061 0.595 1.00 0.98 C ATOM 187 CD LYS A 14 0.520 -8.561 0.555 1.00 0.82 C ATOM 188 CE LYS A 14 1.852 -9.286 0.669 1.00 1.05 C ATOM 189 NZ LYS A 14 1.676 -10.751 0.845 1.00 1.82 N ATOM 0 H LYS A 14 1.168 -5.557 -3.067 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.892 -6.791 -1.622 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.525 -7.277 -1.378 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.778 -5.694 -0.669 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.518 -6.818 1.293 1.00 0.98 H new ATOM 0 HG3 LYS A 14 -0.189 -6.585 0.971 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.136 -8.868 1.369 1.00 0.82 H new ATOM 0 HD3 LYS A 14 0.027 -8.842 -0.375 1.00 0.82 H new ATOM 0 HE2 LYS A 14 2.445 -9.097 -0.226 1.00 1.05 H new ATOM 0 HE3 LYS A 14 2.412 -8.884 1.513 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 2.608 -11.206 0.918 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 1.132 -10.934 1.713 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 1.164 -11.140 0.027 1.00 1.82 H new ATOM 203 N CYS A 15 -0.227 -3.657 -0.795 1.00 0.32 N ATOM 204 CA CYS A 15 -0.780 -2.479 -0.157 1.00 0.35 C ATOM 205 C CYS A 15 -2.194 -2.226 -0.675 1.00 0.27 C ATOM 206 O CYS A 15 -3.126 -1.995 0.098 1.00 0.28 O ATOM 207 CB CYS A 15 0.112 -1.274 -0.447 1.00 0.46 C ATOM 208 SG CYS A 15 1.815 -1.401 0.205 1.00 1.33 S ATOM 0 H CYS A 15 0.637 -3.488 -1.311 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.824 -2.637 0.921 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.162 -1.129 -1.526 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.357 -0.384 -0.027 1.00 0.46 H new ATOM 213 N HIS A 16 -2.336 -2.299 -1.995 1.00 0.23 N ATOM 214 CA HIS A 16 -3.629 -2.160 -2.654 1.00 0.20 C ATOM 215 C HIS A 16 -4.609 -3.206 -2.127 1.00 0.20 C ATOM 216 O HIS A 16 -5.682 -2.866 -1.631 1.00 0.22 O ATOM 217 CB HIS A 16 -3.444 -2.305 -4.174 1.00 0.25 C ATOM 218 CG HIS A 16 -4.700 -2.153 -4.975 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.189 -0.932 -5.384 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.567 -3.080 -5.445 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.306 -1.114 -6.062 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.558 -2.410 -6.120 1.00 0.37 N ATOM 0 H HIS A 16 -1.559 -2.456 -2.637 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.041 -1.174 -2.439 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.722 -1.561 -4.511 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.013 -3.284 -4.382 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.493 -4.149 -5.314 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -6.913 -0.334 -6.497 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.355 -2.841 -6.588 1.00 0.37 H new ATOM 231 N ASN A 17 -4.208 -4.466 -2.220 1.00 0.21 N ATOM 232 CA ASN A 17 -5.021 -5.603 -1.791 1.00 0.25 C ATOM 233 C ASN A 17 -5.414 -5.504 -0.322 1.00 0.25 C ATOM 234 O ASN A 17 -6.516 -5.899 0.059 1.00 0.31 O ATOM 235 CB ASN A 17 -4.261 -6.913 -2.030 1.00 0.30 C ATOM 236 CG ASN A 17 -4.174 -7.285 -3.494 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.053 -6.954 -4.290 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.115 -7.983 -3.860 1.00 0.42 N ATOM 0 H ASN A 17 -3.300 -4.734 -2.599 1.00 0.21 H new ATOM 0 HA ASN A 17 -5.936 -5.589 -2.384 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.254 -6.822 -1.623 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.754 -7.718 -1.485 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.003 -8.268 -4.833 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.409 -8.238 -3.170 1.00 0.42 H new ATOM 245 N HIS A 18 -4.515 -4.983 0.501 1.00 0.24 N ATOM 246 CA HIS A 18 -4.785 -4.812 1.920 1.00 0.27 C ATOM 247 C HIS A 18 -5.979 -3.884 2.142 1.00 0.24 C ATOM 248 O HIS A 18 -6.889 -4.203 2.907 1.00 0.32 O ATOM 249 CB HIS A 18 -3.535 -4.270 2.630 1.00 0.31 C ATOM 250 CG HIS A 18 -3.824 -3.582 3.928 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.287 -4.236 5.049 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.758 -2.274 4.257 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.502 -3.357 6.009 1.00 0.46 C ATOM 254 NE2 HIS A 18 -4.185 -2.160 5.554 1.00 0.43 N ATOM 0 H HIS A 18 -3.589 -4.671 0.208 1.00 0.24 H new ATOM 0 HA HIS A 18 -5.037 -5.784 2.345 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.847 -5.095 2.813 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -3.026 -3.572 1.966 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.430 -1.468 3.617 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.874 -3.579 6.998 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -4.248 -1.290 6.083 1.00 0.43 H new ATOM 263 N CYS A 19 -5.974 -2.746 1.464 1.00 0.17 N ATOM 264 CA CYS A 19 -7.021 -1.747 1.640 1.00 0.18 C ATOM 265 C CYS A 19 -8.346 -2.231 1.054 1.00 0.17 C ATOM 266 O CYS A 19 -9.415 -1.792 1.473 1.00 0.23 O ATOM 267 CB CYS A 19 -6.606 -0.427 0.990 1.00 0.21 C ATOM 268 SG CYS A 19 -4.950 0.154 1.488 1.00 0.43 S ATOM 0 H CYS A 19 -5.256 -2.490 0.786 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.162 -1.587 2.709 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.629 -0.544 -0.093 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.340 0.338 1.243 1.00 0.21 H new ATOM 273 N LYS A 20 -8.267 -3.162 0.106 1.00 0.22 N ATOM 274 CA LYS A 20 -9.457 -3.692 -0.558 1.00 0.30 C ATOM 275 C LYS A 20 -10.397 -4.357 0.439 1.00 0.32 C ATOM 276 O LYS A 20 -11.617 -4.314 0.285 1.00 0.42 O ATOM 277 CB LYS A 20 -9.070 -4.712 -1.630 1.00 0.43 C ATOM 278 CG LYS A 20 -8.119 -4.168 -2.678 1.00 0.58 C ATOM 279 CD LYS A 20 -8.762 -3.121 -3.572 1.00 0.37 C ATOM 280 CE LYS A 20 -9.570 -3.739 -4.712 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.700 -4.584 -4.237 1.00 0.98 N ATOM 0 H LYS A 20 -7.389 -3.566 -0.221 1.00 0.22 H new ATOM 0 HA LYS A 20 -9.969 -2.849 -1.022 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.610 -5.575 -1.148 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -9.975 -5.067 -2.123 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.251 -3.732 -2.183 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.755 -4.991 -3.294 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.414 -2.487 -2.972 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -7.987 -2.478 -3.988 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -9.961 -2.943 -5.345 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -8.908 -4.343 -5.332 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.404 -4.681 -4.996 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.343 -5.525 -3.974 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.143 -4.138 -3.409 1.00 0.98 H new ATOM 295 N SER A 21 -9.820 -4.966 1.464 1.00 0.33 N ATOM 296 CA SER A 21 -10.591 -5.725 2.433 1.00 0.44 C ATOM 297 C SER A 21 -10.948 -4.881 3.656 1.00 0.40 C ATOM 298 O SER A 21 -11.528 -5.383 4.622 1.00 0.50 O ATOM 299 CB SER A 21 -9.802 -6.965 2.850 1.00 0.57 C ATOM 300 OG SER A 21 -9.394 -7.704 1.710 1.00 1.35 O ATOM 0 H SER A 21 -8.816 -4.948 1.645 1.00 0.33 H new ATOM 0 HA SER A 21 -11.528 -6.028 1.965 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.928 -6.668 3.430 1.00 0.57 H new ATOM 0 HB3 SER A 21 -10.415 -7.593 3.496 1.00 0.57 H new ATOM 0 HG SER A 21 -8.889 -8.494 1.996 1.00 1.35 H new ATOM 306 N ILE A 22 -10.600 -3.599 3.617 1.00 0.31 N ATOM 307 CA ILE A 22 -10.954 -2.693 4.698 1.00 0.32 C ATOM 308 C ILE A 22 -12.234 -1.943 4.358 1.00 0.32 C ATOM 309 O ILE A 22 -12.377 -1.426 3.247 1.00 0.36 O ATOM 310 CB ILE A 22 -9.844 -1.674 5.002 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.509 -2.369 5.268 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.224 -0.812 6.197 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.394 -1.404 5.589 1.00 0.41 C ATOM 0 H ILE A 22 -10.077 -3.169 2.854 1.00 0.31 H new ATOM 0 HA ILE A 22 -11.098 -3.308 5.586 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.731 -1.038 4.124 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.628 -3.067 6.097 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.232 -2.958 4.393 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.427 -0.096 6.398 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.147 -0.275 5.979 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.371 -1.446 7.071 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.473 -1.959 5.768 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.250 -0.722 4.751 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.652 -0.833 6.481 1.00 0.41 H new ATOM 325 N LYS A 23 -13.114 -1.868 5.357 1.00 0.36 N ATOM 326 CA LYS A 23 -14.478 -1.305 5.255 1.00 0.40 C ATOM 327 C LYS A 23 -14.964 -1.067 3.824 1.00 0.40 C ATOM 328 O LYS A 23 -15.525 -1.964 3.195 1.00 0.46 O ATOM 329 CB LYS A 23 -14.615 -0.021 6.084 1.00 0.44 C ATOM 330 CG LYS A 23 -13.327 0.766 6.243 1.00 0.47 C ATOM 331 CD LYS A 23 -13.546 2.080 6.969 1.00 0.64 C ATOM 332 CE LYS A 23 -14.152 1.877 8.351 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.282 1.056 9.234 1.00 1.92 N ATOM 0 H LYS A 23 -12.898 -2.207 6.295 1.00 0.36 H new ATOM 0 HA LYS A 23 -15.128 -2.077 5.667 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.362 0.620 5.617 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.992 -0.281 7.073 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.602 0.166 6.792 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.899 0.963 5.260 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.595 2.604 7.064 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.203 2.716 6.376 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.325 2.848 8.816 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.124 1.394 8.252 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -13.677 1.044 10.196 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.234 0.084 8.867 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -12.326 1.465 9.257 1.00 1.92 H new ATOM 347 N GLY A 24 -14.748 0.140 3.311 1.00 0.41 N ATOM 348 CA GLY A 24 -15.222 0.473 1.985 1.00 0.50 C ATOM 349 C GLY A 24 -14.172 1.165 1.147 1.00 0.39 C ATOM 350 O GLY A 24 -14.500 1.928 0.241 1.00 0.43 O ATOM 0 H GLY A 24 -14.253 0.891 3.791 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.543 -0.438 1.479 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -16.098 1.117 2.068 1.00 0.50 H new ATOM 354 N TYR A 25 -12.908 0.901 1.448 1.00 0.31 N ATOM 355 CA TYR A 25 -11.802 1.508 0.708 1.00 0.28 C ATOM 356 C TYR A 25 -11.808 1.058 -0.750 1.00 0.30 C ATOM 357 O TYR A 25 -12.310 -0.018 -1.088 1.00 0.43 O ATOM 358 CB TYR A 25 -10.457 1.152 1.347 1.00 0.30 C ATOM 359 CG TYR A 25 -10.257 1.700 2.744 1.00 0.33 C ATOM 360 CD1 TYR A 25 -11.203 2.543 3.309 1.00 0.68 C ATOM 361 CD2 TYR A 25 -9.132 1.382 3.497 1.00 0.49 C ATOM 362 CE1 TYR A 25 -11.039 3.055 4.579 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.961 1.890 4.770 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.860 2.688 5.311 1.00 0.46 C ATOM 365 OH TYR A 25 -9.747 3.236 6.569 1.00 0.54 O ATOM 0 H TYR A 25 -12.620 0.272 2.198 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.938 2.589 0.745 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.361 0.067 1.380 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.656 1.523 0.707 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -12.085 2.803 2.743 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.381 0.728 3.080 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.777 3.714 5.011 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -8.076 1.629 5.331 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.916 2.928 6.987 1.00 0.54 H new ATOM 375 N LYS A 26 -11.245 1.897 -1.605 1.00 0.24 N ATOM 376 CA LYS A 26 -11.192 1.637 -3.032 1.00 0.28 C ATOM 377 C LYS A 26 -9.926 0.869 -3.384 1.00 0.25 C ATOM 378 O LYS A 26 -9.963 -0.112 -4.125 1.00 0.29 O ATOM 379 CB LYS A 26 -11.231 2.964 -3.794 1.00 0.34 C ATOM 380 CG LYS A 26 -10.925 2.843 -5.275 1.00 0.45 C ATOM 381 CD LYS A 26 -10.901 4.207 -5.940 1.00 0.69 C ATOM 382 CE LYS A 26 -10.315 4.134 -7.336 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.178 5.479 -7.950 1.00 1.74 N ATOM 0 H LYS A 26 -10.812 2.778 -1.327 1.00 0.24 H new ATOM 0 HA LYS A 26 -12.053 1.032 -3.316 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.219 3.409 -3.674 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.515 3.650 -3.342 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.962 2.351 -5.412 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.675 2.214 -5.755 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.914 4.607 -5.990 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -10.315 4.898 -5.334 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -9.338 3.652 -7.295 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -10.951 3.511 -7.965 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -9.774 5.386 -8.904 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -11.114 5.929 -8.013 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -9.550 6.066 -7.364 1.00 1.74 H new ATOM 397 N GLY A 27 -8.806 1.323 -2.847 1.00 0.23 N ATOM 398 CA GLY A 27 -7.542 0.673 -3.112 1.00 0.25 C ATOM 399 C GLY A 27 -6.447 1.160 -2.191 1.00 0.22 C ATOM 400 O GLY A 27 -6.717 1.845 -1.204 1.00 0.23 O ATOM 0 H GLY A 27 -8.750 2.133 -2.230 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.658 -0.405 -2.998 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -7.252 0.854 -4.147 1.00 0.25 H new ATOM 404 N GLY A 28 -5.216 0.815 -2.521 1.00 0.22 N ATOM 405 CA GLY A 28 -4.079 1.246 -1.739 1.00 0.23 C ATOM 406 C GLY A 28 -2.828 1.325 -2.583 1.00 0.26 C ATOM 407 O GLY A 28 -2.808 0.809 -3.704 1.00 0.35 O ATOM 0 H GLY A 28 -4.981 0.236 -3.327 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.286 2.222 -1.300 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.920 0.553 -0.913 1.00 0.23 H new ATOM 411 N TYR A 29 -1.794 1.967 -2.059 1.00 0.30 N ATOM 412 CA TYR A 29 -0.535 2.114 -2.780 1.00 0.34 C ATOM 413 C TYR A 29 0.583 2.506 -1.822 1.00 0.31 C ATOM 414 O TYR A 29 0.330 3.044 -0.741 1.00 0.33 O ATOM 415 CB TYR A 29 -0.666 3.170 -3.887 1.00 0.39 C ATOM 416 CG TYR A 29 -0.822 4.591 -3.386 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.207 5.514 -3.532 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.993 5.009 -2.771 1.00 0.42 C ATOM 419 CE1 TYR A 29 0.070 6.811 -3.081 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.138 6.304 -2.317 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.103 7.202 -2.476 1.00 0.69 C ATOM 422 OH TYR A 29 -1.242 8.493 -2.025 1.00 0.83 O ATOM 0 H TYR A 29 -1.801 2.396 -1.134 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.291 1.155 -3.237 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.215 3.119 -4.526 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.526 2.921 -4.509 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.129 5.211 -4.006 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.805 4.309 -2.645 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.879 7.516 -3.202 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.056 6.613 -1.840 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.185 8.756 -2.072 1.00 0.83 H new ATOM 432 N CYS A 30 1.812 2.231 -2.222 1.00 0.32 N ATOM 433 CA CYS A 30 2.972 2.615 -1.434 1.00 0.31 C ATOM 434 C CYS A 30 3.241 4.103 -1.624 1.00 0.28 C ATOM 435 O CYS A 30 3.707 4.527 -2.678 1.00 0.37 O ATOM 436 CB CYS A 30 4.182 1.779 -1.852 1.00 0.40 C ATOM 437 SG CYS A 30 3.844 -0.010 -1.850 1.00 0.58 S ATOM 0 H CYS A 30 2.034 1.742 -3.089 1.00 0.32 H new ATOM 0 HA CYS A 30 2.781 2.429 -0.377 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.499 2.082 -2.850 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.012 1.987 -1.177 1.00 0.40 H new ATOM 442 N ALA A 31 2.934 4.892 -0.600 1.00 0.28 N ATOM 443 CA ALA A 31 2.972 6.345 -0.720 1.00 0.31 C ATOM 444 C ALA A 31 4.391 6.887 -0.618 1.00 0.33 C ATOM 445 O ALA A 31 4.802 7.728 -1.413 1.00 0.42 O ATOM 446 CB ALA A 31 2.085 6.982 0.338 1.00 0.34 C ATOM 0 H ALA A 31 2.657 4.551 0.320 1.00 0.28 H new ATOM 0 HA ALA A 31 2.594 6.604 -1.709 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.122 8.067 0.238 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.058 6.640 0.206 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.438 6.697 1.329 1.00 0.34 H new ATOM 452 N LYS A 32 5.139 6.403 0.360 1.00 0.34 N ATOM 453 CA LYS A 32 6.488 6.903 0.596 1.00 0.41 C ATOM 454 C LYS A 32 7.534 5.900 0.130 1.00 0.48 C ATOM 455 O LYS A 32 8.441 5.547 0.882 1.00 0.64 O ATOM 456 CB LYS A 32 6.693 7.215 2.081 1.00 0.59 C ATOM 457 CG LYS A 32 5.739 8.269 2.632 1.00 0.92 C ATOM 458 CD LYS A 32 5.966 9.634 2.010 1.00 1.32 C ATOM 459 CE LYS A 32 7.333 10.181 2.367 1.00 2.16 C ATOM 460 NZ LYS A 32 7.483 10.406 3.829 1.00 2.82 N ATOM 0 H LYS A 32 4.839 5.669 1.001 1.00 0.34 H new ATOM 0 HA LYS A 32 6.608 7.820 0.019 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.573 6.296 2.655 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.718 7.553 2.232 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.711 7.956 2.450 1.00 0.92 H new ATOM 0 HG3 LYS A 32 5.864 8.339 3.713 1.00 0.92 H new ATOM 0 HD2 LYS A 32 5.872 9.562 0.926 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.195 10.325 2.352 1.00 1.32 H new ATOM 0 HE2 LYS A 32 8.101 9.486 2.027 1.00 2.16 H new ATOM 0 HE3 LYS A 32 7.496 11.120 1.838 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 8.314 11.006 4.004 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 6.632 10.877 4.197 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 7.608 9.492 4.310 1.00 2.82 H new ATOM 474 N GLY A 33 7.388 5.423 -1.100 1.00 0.61 N ATOM 475 CA GLY A 33 8.389 4.547 -1.678 1.00 0.86 C ATOM 476 C GLY A 33 8.475 3.208 -0.974 1.00 0.91 C ATOM 477 O GLY A 33 9.567 2.677 -0.769 1.00 1.69 O ATOM 0 H GLY A 33 6.594 5.627 -1.707 1.00 0.61 H new ATOM 0 HA2 GLY A 33 8.159 4.385 -2.731 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.362 5.037 -1.637 1.00 0.86 H new ATOM 481 N GLY A 34 7.329 2.678 -0.578 1.00 0.50 N ATOM 482 CA GLY A 34 7.297 1.364 0.035 1.00 0.52 C ATOM 483 C GLY A 34 7.218 1.407 1.546 1.00 0.55 C ATOM 484 O GLY A 34 6.909 0.401 2.182 1.00 0.89 O ATOM 0 H GLY A 34 6.420 3.132 -0.669 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.440 0.812 -0.351 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.190 0.812 -0.259 1.00 0.52 H new ATOM 488 N PHE A 35 7.486 2.563 2.126 1.00 0.52 N ATOM 489 CA PHE A 35 7.504 2.700 3.580 1.00 0.61 C ATOM 490 C PHE A 35 6.098 2.748 4.175 1.00 0.63 C ATOM 491 O PHE A 35 5.934 2.681 5.394 1.00 1.09 O ATOM 492 CB PHE A 35 8.274 3.956 3.979 1.00 0.65 C ATOM 493 CG PHE A 35 9.766 3.802 3.882 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.414 3.961 2.668 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.519 3.504 5.005 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.786 3.822 2.577 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.890 3.365 4.920 1.00 1.03 C ATOM 498 CZ PHE A 35 12.523 3.510 3.700 1.00 0.93 C ATOM 0 H PHE A 35 7.695 3.422 1.618 1.00 0.52 H new ATOM 0 HA PHE A 35 8.002 1.817 3.980 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.960 4.783 3.342 1.00 0.65 H new ATOM 0 HB3 PHE A 35 8.010 4.224 5.002 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.841 4.196 1.783 1.00 0.72 H new ATOM 0 HD2 PHE A 35 10.028 3.379 5.959 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.281 3.958 1.627 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.467 3.143 5.806 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.593 3.379 3.626 1.00 0.93 H new ATOM 508 N VAL A 36 5.087 2.861 3.328 1.00 0.40 N ATOM 509 CA VAL A 36 3.715 2.967 3.804 1.00 0.41 C ATOM 510 C VAL A 36 2.713 2.592 2.723 1.00 0.40 C ATOM 511 O VAL A 36 2.840 2.998 1.567 1.00 0.52 O ATOM 512 CB VAL A 36 3.407 4.389 4.330 1.00 0.44 C ATOM 513 CG1 VAL A 36 3.780 5.437 3.301 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.947 4.530 4.738 1.00 0.79 C ATOM 0 H VAL A 36 5.188 2.882 2.313 1.00 0.40 H new ATOM 0 HA VAL A 36 3.615 2.259 4.627 1.00 0.41 H new ATOM 0 HB VAL A 36 4.016 4.549 5.220 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.554 6.429 3.693 1.00 0.71 H new ATOM 0 HG12 VAL A 36 4.845 5.368 3.081 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.209 5.270 2.388 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.767 5.541 5.102 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.308 4.336 3.877 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.719 3.814 5.528 1.00 0.79 H new ATOM 524 N CYS A 37 1.729 1.807 3.119 1.00 0.37 N ATOM 525 CA CYS A 37 0.636 1.422 2.253 1.00 0.39 C ATOM 526 C CYS A 37 -0.573 2.295 2.553 1.00 0.36 C ATOM 527 O CYS A 37 -1.371 1.982 3.438 1.00 0.44 O ATOM 528 CB CYS A 37 0.277 -0.044 2.484 1.00 0.49 C ATOM 529 SG CYS A 37 1.650 -1.215 2.223 1.00 1.27 S ATOM 0 H CYS A 37 1.667 1.416 4.059 1.00 0.37 H new ATOM 0 HA CYS A 37 0.937 1.554 1.214 1.00 0.39 H new ATOM 0 HB2 CYS A 37 -0.090 -0.158 3.504 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -0.543 -0.312 1.818 1.00 0.49 H new ATOM 534 N LYS A 38 -0.682 3.406 1.849 1.00 0.32 N ATOM 535 CA LYS A 38 -1.814 4.295 2.027 1.00 0.34 C ATOM 536 C LYS A 38 -3.022 3.730 1.295 1.00 0.31 C ATOM 537 O LYS A 38 -2.876 2.935 0.369 1.00 0.40 O ATOM 538 CB LYS A 38 -1.499 5.700 1.508 1.00 0.41 C ATOM 539 CG LYS A 38 -2.607 6.702 1.797 1.00 0.61 C ATOM 540 CD LYS A 38 -2.547 7.891 0.866 1.00 0.83 C ATOM 541 CE LYS A 38 -3.811 8.733 0.945 1.00 0.71 C ATOM 542 NZ LYS A 38 -4.062 9.250 2.317 1.00 1.49 N ATOM 0 H LYS A 38 -0.004 3.713 1.152 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.031 4.370 3.092 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.572 6.050 1.963 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.329 5.655 0.432 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.575 6.211 1.698 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.527 7.044 2.829 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.684 8.507 1.118 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.404 7.545 -0.158 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.730 9.571 0.253 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.664 8.135 0.623 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.864 9.912 2.297 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -4.284 8.457 2.952 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -3.214 9.743 2.663 1.00 1.49 H new ATOM 556 N CYS A 39 -4.204 4.155 1.698 1.00 0.27 N ATOM 557 CA CYS A 39 -5.434 3.671 1.105 1.00 0.23 C ATOM 558 C CYS A 39 -6.263 4.849 0.625 1.00 0.29 C ATOM 559 O CYS A 39 -6.149 5.955 1.160 1.00 0.36 O ATOM 560 CB CYS A 39 -6.243 2.851 2.112 1.00 0.21 C ATOM 561 SG CYS A 39 -5.307 1.522 2.946 1.00 0.32 S ATOM 0 H CYS A 39 -4.338 4.841 2.441 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.181 3.027 0.263 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.643 3.525 2.870 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.095 2.408 1.597 1.00 0.21 H new ATOM 566 N TYR A 40 -7.086 4.613 -0.377 1.00 0.30 N ATOM 567 CA TYR A 40 -7.932 5.647 -0.932 1.00 0.39 C ATOM 568 C TYR A 40 -9.323 5.086 -1.171 1.00 0.44 C ATOM 569 O TYR A 40 -9.421 3.903 -1.550 1.00 1.15 O ATOM 570 CB TYR A 40 -7.326 6.219 -2.224 1.00 0.46 C ATOM 571 CG TYR A 40 -6.840 5.175 -3.215 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.526 4.726 -3.204 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.705 4.637 -4.159 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.088 3.776 -4.109 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.274 3.685 -5.063 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.933 3.266 -5.026 1.00 0.51 C ATOM 577 OH TYR A 40 -5.533 2.321 -5.944 1.00 0.58 O ATOM 578 OXT TYR A 40 -10.308 5.821 -0.957 1.00 1.15 O ATOM 0 H TYR A 40 -7.186 3.703 -0.827 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.005 6.471 -0.222 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.073 6.844 -2.713 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.490 6.867 -1.961 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.835 5.125 -2.477 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.732 4.969 -4.187 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.062 3.441 -4.080 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.958 3.269 -5.788 1.00 0.49 H new ATOM 0 HH TYR A 40 -5.515 1.439 -5.518 1.00 0.58 H new TER 588 TYR A 40