USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.0391 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -125:sc= -0.204 (180deg=-2.34!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.019 F(o=-0.68,f=-0.019) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0249) USER MOD Single : A 20 GLN : amide:sc=-0.00198 K(o=-0.002,f=-1.2) USER MOD Single : A 23 GLN : amide:sc= -0.0937 K(o=-0.094,f=-1.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00365 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 144:sc= -0.65 (180deg=-2.45!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -0.652 1.866 5.449 1.00 0.00 N ATOM 37 CA ILE A 3 -1.526 2.736 6.270 1.00 0.00 C ATOM 38 C ILE A 3 -1.575 2.178 7.697 1.00 0.00 C ATOM 39 O ILE A 3 -1.392 0.998 7.922 1.00 0.00 O ATOM 40 CB ILE A 3 -2.944 2.818 5.644 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.036 2.549 6.690 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.088 1.792 4.517 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.352 3.175 6.227 1.00 0.00 C ATOM 0 HA ILE A 3 -1.125 3.749 6.300 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.066 3.828 5.253 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.162 1.476 6.832 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.742 2.966 7.653 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.087 1.861 4.088 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.346 1.994 3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.933 0.789 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.127 2.984 6.969 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.221 4.251 6.108 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.647 2.737 5.273 1.00 0.00 H new ATOM 55 N ASN A 4 -1.830 3.020 8.658 1.00 0.00 N ATOM 56 CA ASN A 4 -1.900 2.544 10.068 1.00 0.00 C ATOM 57 C ASN A 4 -3.357 2.572 10.533 1.00 0.00 C ATOM 58 O ASN A 4 -3.800 3.514 11.159 1.00 0.00 O ATOM 59 CB ASN A 4 -1.060 3.461 10.960 1.00 0.00 C ATOM 60 CG ASN A 4 -0.185 2.611 11.884 1.00 0.00 C ATOM 61 OD1 ASN A 4 0.793 2.035 11.453 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.500 2.508 13.147 1.00 0.00 N ATOM 0 H ASN A 4 -1.993 4.018 8.529 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.513 1.527 10.133 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.436 4.111 10.347 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.710 4.107 11.550 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.076 1.944 13.772 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.322 2.992 13.509 1.00 0.00 H new ATOM 69 N VAL A 5 -4.109 1.550 10.226 1.00 0.00 N ATOM 70 CA VAL A 5 -5.537 1.527 10.645 1.00 0.00 C ATOM 71 C VAL A 5 -6.050 0.086 10.659 1.00 0.00 C ATOM 72 O VAL A 5 -5.620 -0.746 9.885 1.00 0.00 O ATOM 73 CB VAL A 5 -6.366 2.345 9.655 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.847 2.259 10.031 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.914 3.807 9.698 1.00 0.00 C ATOM 0 H VAL A 5 -3.796 0.732 9.704 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.626 1.952 11.645 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.224 1.948 8.650 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.436 2.843 9.324 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.170 1.218 10.001 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.991 2.654 11.037 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.505 4.391 8.992 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.055 4.202 10.704 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.860 3.870 9.428 1.00 0.00 H new ATOM 85 N LYS A 6 -6.976 -0.211 11.529 1.00 0.00 N ATOM 86 CA LYS A 6 -7.531 -1.593 11.594 1.00 0.00 C ATOM 87 C LYS A 6 -8.686 -1.704 10.595 1.00 0.00 C ATOM 88 O LYS A 6 -9.253 -0.712 10.182 1.00 0.00 O ATOM 89 CB LYS A 6 -8.028 -1.874 13.014 1.00 0.00 C ATOM 90 CG LYS A 6 -8.896 -3.134 13.025 1.00 0.00 C ATOM 91 CD LYS A 6 -10.323 -2.777 12.603 1.00 0.00 C ATOM 92 CE LYS A 6 -11.300 -3.187 13.707 1.00 0.00 C ATOM 93 NZ LYS A 6 -12.677 -3.268 13.146 1.00 0.00 N ATOM 0 H LYS A 6 -7.374 0.446 12.200 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.762 -2.323 11.342 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.180 -2.001 13.687 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.602 -1.024 13.382 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.481 -3.880 12.347 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.900 -3.576 14.021 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.400 -1.706 12.414 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.576 -3.285 11.672 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.009 -4.150 14.126 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.270 -2.463 14.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.314 -2.663 13.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.668 -2.946 12.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.011 -4.252 13.187 1.00 0.00 H new ATOM 107 N CYS A 7 -9.026 -2.894 10.180 1.00 0.00 N ATOM 108 CA CYS A 7 -10.124 -3.041 9.183 1.00 0.00 C ATOM 109 C CYS A 7 -10.768 -4.417 9.271 1.00 0.00 C ATOM 110 O CYS A 7 -10.167 -5.382 9.700 1.00 0.00 O ATOM 111 CB CYS A 7 -9.535 -2.913 7.785 1.00 0.00 C ATOM 112 SG CYS A 7 -8.004 -3.875 7.735 1.00 0.00 S ATOM 0 H CYS A 7 -8.594 -3.766 10.486 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.870 -2.273 9.387 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.240 -3.280 7.039 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.336 -1.868 7.549 1.00 0.00 H new ATOM 117 N THR A 8 -11.971 -4.511 8.798 1.00 0.00 N ATOM 118 CA THR A 8 -12.669 -5.817 8.762 1.00 0.00 C ATOM 119 C THR A 8 -12.848 -6.193 7.288 1.00 0.00 C ATOM 120 O THR A 8 -13.225 -7.298 6.952 1.00 0.00 O ATOM 121 CB THR A 8 -14.033 -5.698 9.444 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.936 -5.024 8.579 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.887 -4.911 10.747 1.00 0.00 C ATOM 0 H THR A 8 -12.509 -3.727 8.429 1.00 0.00 H new ATOM 0 HA THR A 8 -12.095 -6.580 9.288 1.00 0.00 H new ATOM 0 HB THR A 8 -14.417 -6.694 9.665 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.811 -4.949 9.014 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.859 -4.827 11.232 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.195 -5.430 11.410 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.503 -3.915 10.529 1.00 0.00 H new ATOM 131 N SER A 9 -12.565 -5.262 6.408 1.00 0.00 N ATOM 132 CA SER A 9 -12.695 -5.519 4.947 1.00 0.00 C ATOM 133 C SER A 9 -12.017 -4.370 4.197 1.00 0.00 C ATOM 134 O SER A 9 -12.164 -3.225 4.574 1.00 0.00 O ATOM 135 CB SER A 9 -14.175 -5.582 4.565 1.00 0.00 C ATOM 136 OG SER A 9 -14.814 -4.378 4.969 1.00 0.00 O ATOM 0 H SER A 9 -12.245 -4.324 6.648 1.00 0.00 H new ATOM 0 HA SER A 9 -12.225 -6.468 4.687 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.280 -5.720 3.489 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.650 -6.438 5.044 1.00 0.00 H new ATOM 0 HG SER A 9 -15.762 -4.413 4.725 1.00 0.00 H new ATOM 142 N PRO A 10 -11.298 -4.696 3.158 1.00 0.00 N ATOM 143 CA PRO A 10 -10.598 -3.683 2.353 1.00 0.00 C ATOM 144 C PRO A 10 -11.607 -2.687 1.776 1.00 0.00 C ATOM 145 O PRO A 10 -11.248 -1.626 1.304 1.00 0.00 O ATOM 146 CB PRO A 10 -9.903 -4.475 1.240 1.00 0.00 C ATOM 147 CG PRO A 10 -10.221 -5.974 1.462 1.00 0.00 C ATOM 148 CD PRO A 10 -11.121 -6.084 2.702 1.00 0.00 C ATOM 0 HA PRO A 10 -9.884 -3.102 2.936 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.256 -4.150 0.261 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.827 -4.304 1.264 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.721 -6.392 0.588 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.302 -6.542 1.605 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.078 -6.546 2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.658 -6.699 3.474 1.00 0.00 H new ATOM 156 N LYS A 11 -12.871 -3.016 1.821 1.00 0.00 N ATOM 157 CA LYS A 11 -13.901 -2.081 1.288 1.00 0.00 C ATOM 158 C LYS A 11 -13.874 -0.792 2.108 1.00 0.00 C ATOM 159 O LYS A 11 -13.866 0.298 1.574 1.00 0.00 O ATOM 160 CB LYS A 11 -15.284 -2.726 1.396 1.00 0.00 C ATOM 161 CG LYS A 11 -16.191 -2.174 0.294 1.00 0.00 C ATOM 162 CD LYS A 11 -17.236 -1.243 0.912 1.00 0.00 C ATOM 163 CE LYS A 11 -17.714 -0.242 -0.141 1.00 0.00 C ATOM 164 NZ LYS A 11 -19.149 0.081 0.096 1.00 0.00 N ATOM 0 H LYS A 11 -13.233 -3.890 2.203 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.690 -1.858 0.242 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.200 -3.809 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.717 -2.521 2.375 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.598 -1.633 -0.443 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.683 -2.993 -0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.079 -1.823 1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.809 -0.714 1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.113 0.666 -0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.584 -0.659 -1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.474 0.762 -0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.716 -0.788 0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.260 0.496 1.043 1.00 0.00 H new ATOM 178 N GLN A 12 -13.849 -0.910 3.408 1.00 0.00 N ATOM 179 CA GLN A 12 -13.811 0.302 4.269 1.00 0.00 C ATOM 180 C GLN A 12 -12.426 0.946 4.175 1.00 0.00 C ATOM 181 O GLN A 12 -12.178 1.997 4.733 1.00 0.00 O ATOM 182 CB GLN A 12 -14.088 -0.104 5.718 1.00 0.00 C ATOM 183 CG GLN A 12 -15.370 -0.937 5.778 1.00 0.00 C ATOM 184 CD GLN A 12 -16.071 -0.699 7.117 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.361 -0.366 8.159 1.00 0.00 O flip ATOM 186 NE2 GLN A 12 -17.276 -0.817 7.214 1.00 0.00 N flip ATOM 0 H GLN A 12 -13.853 -1.798 3.910 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.566 1.015 3.938 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.250 -0.678 6.113 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.189 0.784 6.343 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.032 -0.665 4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.135 -1.995 5.662 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.830 -1.077 6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.734 -0.656 8.111 1.00 0.00 H new ATOM 195 N CYS A 13 -11.520 0.316 3.479 1.00 0.00 N ATOM 196 CA CYS A 13 -10.149 0.872 3.350 1.00 0.00 C ATOM 197 C CYS A 13 -10.077 1.811 2.145 1.00 0.00 C ATOM 198 O CYS A 13 -9.293 2.735 2.113 1.00 0.00 O ATOM 199 CB CYS A 13 -9.178 -0.285 3.148 1.00 0.00 C ATOM 200 SG CYS A 13 -9.211 -1.355 4.606 1.00 0.00 S ATOM 0 H CYS A 13 -11.675 -0.567 2.992 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.891 1.432 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.452 -0.854 2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.170 0.096 2.985 1.00 0.00 H new ATOM 205 N LEU A 14 -10.878 1.569 1.146 1.00 0.00 N ATOM 206 CA LEU A 14 -10.861 2.415 -0.057 1.00 0.00 C ATOM 207 C LEU A 14 -11.372 3.837 0.226 1.00 0.00 C ATOM 208 O LEU A 14 -10.772 4.792 -0.224 1.00 0.00 O ATOM 209 CB LEU A 14 -11.734 1.748 -1.090 1.00 0.00 C ATOM 210 CG LEU A 14 -10.912 0.664 -1.763 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.301 -0.694 -1.194 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.177 0.699 -3.257 1.00 0.00 C ATOM 0 H LEU A 14 -11.553 0.804 1.121 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.835 2.518 -0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.620 1.320 -0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.081 2.475 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.851 0.833 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.711 -1.473 -1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.110 -0.707 -0.121 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.360 -0.875 -1.377 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.590 -0.077 -3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.237 0.525 -3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.894 1.674 -3.654 1.00 0.00 H new ATOM 224 N PRO A 15 -12.467 3.953 0.942 1.00 0.00 N ATOM 225 CA PRO A 15 -13.049 5.271 1.254 1.00 0.00 C ATOM 226 C PRO A 15 -12.016 6.171 1.945 1.00 0.00 C ATOM 227 O PRO A 15 -11.775 7.275 1.501 1.00 0.00 O ATOM 228 CB PRO A 15 -14.241 4.975 2.172 1.00 0.00 C ATOM 229 CG PRO A 15 -14.380 3.434 2.274 1.00 0.00 C ATOM 230 CD PRO A 15 -13.210 2.804 1.498 1.00 0.00 C ATOM 0 HA PRO A 15 -13.360 5.807 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.083 5.412 3.158 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.153 5.416 1.770 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.362 3.117 3.317 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.334 3.108 1.859 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.578 2.203 2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.568 2.144 0.708 1.00 0.00 H new ATOM 238 N PRO A 16 -11.426 5.674 3.004 1.00 0.00 N ATOM 239 CA PRO A 16 -10.406 6.434 3.748 1.00 0.00 C ATOM 240 C PRO A 16 -9.204 6.693 2.839 1.00 0.00 C ATOM 241 O PRO A 16 -8.706 7.797 2.741 1.00 0.00 O ATOM 242 CB PRO A 16 -10.011 5.521 4.916 1.00 0.00 C ATOM 243 CG PRO A 16 -10.835 4.214 4.792 1.00 0.00 C ATOM 244 CD PRO A 16 -11.719 4.335 3.541 1.00 0.00 C ATOM 0 HA PRO A 16 -10.767 7.402 4.096 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.943 5.304 4.888 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.212 6.011 5.869 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.174 3.351 4.711 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.448 4.063 5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.485 3.557 2.814 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.775 4.231 3.791 1.00 0.00 H new ATOM 252 N CYS A 17 -8.743 5.673 2.172 1.00 0.00 N ATOM 253 CA CYS A 17 -7.580 5.831 1.257 1.00 0.00 C ATOM 254 C CYS A 17 -7.998 6.659 0.040 1.00 0.00 C ATOM 255 O CYS A 17 -7.175 7.086 -0.746 1.00 0.00 O ATOM 256 CB CYS A 17 -7.118 4.451 0.784 1.00 0.00 C ATOM 257 SG CYS A 17 -5.438 4.578 0.124 1.00 0.00 S ATOM 0 H CYS A 17 -9.126 4.729 2.222 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.769 6.334 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.143 3.743 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.794 4.071 0.018 1.00 0.00 H new ATOM 262 N LYS A 18 -9.271 6.884 -0.122 1.00 0.00 N ATOM 263 CA LYS A 18 -9.748 7.678 -1.289 1.00 0.00 C ATOM 264 C LYS A 18 -9.780 9.159 -0.913 1.00 0.00 C ATOM 265 O LYS A 18 -9.957 10.021 -1.751 1.00 0.00 O ATOM 266 CB LYS A 18 -11.151 7.202 -1.673 1.00 0.00 C ATOM 267 CG LYS A 18 -11.787 8.182 -2.659 1.00 0.00 C ATOM 268 CD LYS A 18 -12.693 7.416 -3.630 1.00 0.00 C ATOM 269 CE LYS A 18 -13.550 6.407 -2.858 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.514 7.138 -1.987 1.00 0.00 N ATOM 0 H LYS A 18 -10.004 6.552 0.505 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.076 7.542 -2.136 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.097 6.209 -2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.772 7.117 -0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.366 8.932 -2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.012 8.713 -3.211 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.334 8.113 -4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.088 6.898 -4.374 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.088 5.763 -3.554 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.914 5.761 -2.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.194 6.465 -1.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.997 7.614 -1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.024 7.847 -2.552 1.00 0.00 H new ATOM 284 N ALA A 19 -9.601 9.463 0.344 1.00 0.00 N ATOM 285 CA ALA A 19 -9.609 10.887 0.778 1.00 0.00 C ATOM 286 C ALA A 19 -8.167 11.372 0.948 1.00 0.00 C ATOM 287 O ALA A 19 -7.922 12.480 1.381 1.00 0.00 O ATOM 288 CB ALA A 19 -10.347 11.007 2.114 1.00 0.00 C ATOM 0 H ALA A 19 -9.449 8.784 1.090 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.113 11.496 0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.354 12.049 2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.372 10.657 1.996 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.841 10.401 2.865 1.00 0.00 H new ATOM 294 N GLN A 20 -7.209 10.550 0.609 1.00 0.00 N ATOM 295 CA GLN A 20 -5.785 10.964 0.752 1.00 0.00 C ATOM 296 C GLN A 20 -5.190 11.242 -0.631 1.00 0.00 C ATOM 297 O GLN A 20 -4.768 12.343 -0.924 1.00 0.00 O ATOM 298 CB GLN A 20 -4.993 9.844 1.432 1.00 0.00 C ATOM 299 CG GLN A 20 -3.734 10.428 2.075 1.00 0.00 C ATOM 300 CD GLN A 20 -4.047 10.863 3.508 1.00 0.00 C ATOM 301 OE1 GLN A 20 -4.744 11.835 3.722 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.557 10.180 4.506 1.00 0.00 N ATOM 0 H GLN A 20 -7.353 9.610 0.239 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.731 11.868 1.358 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.608 9.357 2.188 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.721 9.081 0.702 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.935 9.686 2.075 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.378 11.279 1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.972 9.364 4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.759 10.462 5.465 1.00 0.00 H new ATOM 311 N PHE A 21 -5.151 10.254 -1.483 1.00 0.00 N ATOM 312 CA PHE A 21 -4.582 10.467 -2.842 1.00 0.00 C ATOM 313 C PHE A 21 -5.673 11.034 -3.748 1.00 0.00 C ATOM 314 O PHE A 21 -5.531 12.089 -4.333 1.00 0.00 O ATOM 315 CB PHE A 21 -4.112 9.129 -3.420 1.00 0.00 C ATOM 316 CG PHE A 21 -3.383 8.325 -2.369 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.858 8.951 -1.231 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.240 6.943 -2.535 1.00 0.00 C ATOM 319 CE1 PHE A 21 -2.191 8.193 -0.262 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.574 6.186 -1.565 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.049 6.810 -0.428 1.00 0.00 C ATOM 0 H PHE A 21 -5.488 9.310 -1.296 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.739 11.156 -2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.968 8.565 -3.789 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.455 9.305 -4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.968 10.018 -1.102 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.644 6.460 -3.413 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.785 8.675 0.615 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.465 5.119 -1.694 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.535 6.226 0.321 1.00 0.00 H new ATOM 331 N GLY A 22 -6.765 10.331 -3.862 1.00 0.00 N ATOM 332 CA GLY A 22 -7.883 10.802 -4.724 1.00 0.00 C ATOM 333 C GLY A 22 -8.931 9.692 -4.824 1.00 0.00 C ATOM 334 O GLY A 22 -9.032 8.846 -3.959 1.00 0.00 O ATOM 0 H GLY A 22 -6.932 9.442 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.328 11.704 -4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.512 11.061 -5.716 1.00 0.00 H new ATOM 338 N GLN A 23 -9.709 9.682 -5.869 1.00 0.00 N ATOM 339 CA GLN A 23 -10.741 8.617 -6.011 1.00 0.00 C ATOM 340 C GLN A 23 -10.147 7.427 -6.768 1.00 0.00 C ATOM 341 O GLN A 23 -10.841 6.492 -7.116 1.00 0.00 O ATOM 342 CB GLN A 23 -11.940 9.168 -6.784 1.00 0.00 C ATOM 343 CG GLN A 23 -12.924 8.033 -7.077 1.00 0.00 C ATOM 344 CD GLN A 23 -14.334 8.606 -7.226 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.512 9.807 -7.289 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.352 7.792 -7.288 1.00 0.00 N ATOM 0 H GLN A 23 -9.676 10.362 -6.629 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.065 8.292 -5.022 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.432 9.949 -6.205 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.607 9.624 -7.716 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.633 7.512 -7.989 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.901 7.300 -6.270 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.203 6.784 -7.235 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.297 8.163 -7.389 1.00 0.00 H new ATOM 355 N SER A 24 -8.868 7.453 -7.031 1.00 0.00 N ATOM 356 CA SER A 24 -8.233 6.329 -7.769 1.00 0.00 C ATOM 357 C SER A 24 -7.306 5.550 -6.833 1.00 0.00 C ATOM 358 O SER A 24 -6.851 4.469 -7.155 1.00 0.00 O ATOM 359 CB SER A 24 -7.421 6.896 -8.932 1.00 0.00 C ATOM 360 OG SER A 24 -6.672 8.016 -8.479 1.00 0.00 O ATOM 0 H SER A 24 -8.236 8.208 -6.765 1.00 0.00 H new ATOM 0 HA SER A 24 -9.005 5.658 -8.145 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.752 6.133 -9.330 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.085 7.192 -9.744 1.00 0.00 H new ATOM 0 HG SER A 24 -6.148 8.382 -9.222 1.00 0.00 H new ATOM 366 N ALA A 25 -7.017 6.086 -5.679 1.00 0.00 N ATOM 367 CA ALA A 25 -6.116 5.371 -4.731 1.00 0.00 C ATOM 368 C ALA A 25 -6.595 3.930 -4.552 1.00 0.00 C ATOM 369 O ALA A 25 -7.713 3.685 -4.146 1.00 0.00 O ATOM 370 CB ALA A 25 -6.140 6.081 -3.376 1.00 0.00 C ATOM 0 H ALA A 25 -7.365 6.987 -5.352 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.101 5.370 -5.130 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.482 5.560 -2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.799 7.109 -3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.157 6.080 -2.983 1.00 0.00 H new ATOM 376 N GLY A 26 -5.754 2.972 -4.837 1.00 0.00 N ATOM 377 CA GLY A 26 -6.167 1.551 -4.664 1.00 0.00 C ATOM 378 C GLY A 26 -5.686 1.065 -3.302 1.00 0.00 C ATOM 379 O GLY A 26 -4.502 1.000 -3.037 1.00 0.00 O ATOM 0 H GLY A 26 -4.804 3.112 -5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.251 1.461 -4.736 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.742 0.935 -5.457 1.00 0.00 H new ATOM 383 N ALA A 27 -6.591 0.737 -2.429 1.00 0.00 N ATOM 384 CA ALA A 27 -6.178 0.275 -1.074 1.00 0.00 C ATOM 385 C ALA A 27 -6.825 -1.075 -0.754 1.00 0.00 C ATOM 386 O ALA A 27 -7.850 -1.432 -1.299 1.00 0.00 O ATOM 387 CB ALA A 27 -6.615 1.313 -0.037 1.00 0.00 C ATOM 0 H ALA A 27 -7.598 0.768 -2.591 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.095 0.158 -1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.316 0.982 0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.142 2.270 -0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.698 1.427 -0.071 1.00 0.00 H new ATOM 393 N LYS A 28 -6.227 -1.825 0.133 1.00 0.00 N ATOM 394 CA LYS A 28 -6.794 -3.154 0.503 1.00 0.00 C ATOM 395 C LYS A 28 -6.536 -3.418 1.990 1.00 0.00 C ATOM 396 O LYS A 28 -5.955 -2.607 2.681 1.00 0.00 O ATOM 397 CB LYS A 28 -6.121 -4.244 -0.327 1.00 0.00 C ATOM 398 CG LYS A 28 -6.553 -4.115 -1.789 1.00 0.00 C ATOM 399 CD LYS A 28 -7.042 -5.473 -2.297 1.00 0.00 C ATOM 400 CE LYS A 28 -5.889 -6.478 -2.258 1.00 0.00 C ATOM 401 NZ LYS A 28 -6.213 -7.635 -3.140 1.00 0.00 N ATOM 0 H LYS A 28 -5.366 -1.573 0.619 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.867 -3.159 0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.037 -4.158 -0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.392 -5.227 0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.346 -3.373 -1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.718 -3.766 -2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.868 -5.828 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.421 -5.378 -3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.966 -6.002 -2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.724 -6.820 -1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.431 -8.320 -3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.085 -8.093 -2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.350 -7.301 -4.115 1.00 0.00 H new ATOM 415 N CYS A 29 -6.965 -4.545 2.492 1.00 0.00 N ATOM 416 CA CYS A 29 -6.751 -4.851 3.926 1.00 0.00 C ATOM 417 C CYS A 29 -6.646 -6.354 4.150 1.00 0.00 C ATOM 418 O CYS A 29 -7.542 -7.112 3.837 1.00 0.00 O ATOM 419 CB CYS A 29 -7.921 -4.268 4.732 1.00 0.00 C ATOM 420 SG CYS A 29 -8.249 -5.214 6.247 1.00 0.00 S ATOM 0 H CYS A 29 -7.456 -5.266 1.964 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.814 -4.403 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.700 -3.233 4.993 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.817 -4.256 4.112 1.00 0.00 H new ATOM 425 N MET A 30 -5.575 -6.776 4.754 1.00 0.00 N ATOM 426 CA MET A 30 -5.429 -8.214 5.074 1.00 0.00 C ATOM 427 C MET A 30 -6.051 -8.395 6.452 1.00 0.00 C ATOM 428 O MET A 30 -5.428 -8.086 7.446 1.00 0.00 O ATOM 429 CB MET A 30 -3.948 -8.597 5.109 1.00 0.00 C ATOM 430 CG MET A 30 -3.487 -8.988 3.703 1.00 0.00 C ATOM 431 SD MET A 30 -1.819 -9.684 3.786 1.00 0.00 S ATOM 432 CE MET A 30 -2.195 -11.040 4.923 1.00 0.00 C ATOM 0 H MET A 30 -4.794 -6.185 5.039 1.00 0.00 H new ATOM 0 HA MET A 30 -5.912 -8.845 4.328 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.354 -7.761 5.478 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.793 -9.427 5.798 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.175 -9.716 3.272 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.496 -8.115 3.050 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.603 -11.915 4.655 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.954 -10.738 5.942 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.255 -11.286 4.858 1.00 0.00 H new ATOM 442 N ASN A 31 -7.287 -8.850 6.496 1.00 0.00 N ATOM 443 CA ASN A 31 -8.037 -9.017 7.791 1.00 0.00 C ATOM 444 C ASN A 31 -7.229 -8.485 8.978 1.00 0.00 C ATOM 445 O ASN A 31 -6.815 -9.229 9.845 1.00 0.00 O ATOM 446 CB ASN A 31 -8.333 -10.502 8.010 1.00 0.00 C ATOM 447 CG ASN A 31 -9.774 -10.668 8.495 1.00 0.00 C ATOM 448 OD1 ASN A 31 -10.704 -10.269 7.823 1.00 0.00 O ATOM 449 ND2 ASN A 31 -10.002 -11.247 9.643 1.00 0.00 N ATOM 0 H ASN A 31 -7.820 -9.119 5.669 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.964 -8.447 7.726 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.184 -11.054 7.082 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.641 -10.918 8.743 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.960 -11.364 9.974 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.222 -11.583 10.209 1.00 0.00 H new ATOM 456 N GLY A 32 -7.000 -7.192 9.018 1.00 0.00 N ATOM 457 CA GLY A 32 -6.219 -6.616 10.140 1.00 0.00 C ATOM 458 C GLY A 32 -5.928 -5.123 9.905 1.00 0.00 C ATOM 459 O GLY A 32 -6.091 -4.315 10.797 1.00 0.00 O ATOM 0 H GLY A 32 -7.322 -6.520 8.321 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.771 -6.740 11.072 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.281 -7.159 10.250 1.00 0.00 H new ATOM 463 N LYS A 33 -5.489 -4.740 8.729 1.00 0.00 N ATOM 464 CA LYS A 33 -5.190 -3.299 8.491 1.00 0.00 C ATOM 465 C LYS A 33 -5.343 -2.984 7.005 1.00 0.00 C ATOM 466 O LYS A 33 -5.324 -3.868 6.171 1.00 0.00 O ATOM 467 CB LYS A 33 -3.766 -2.984 8.947 1.00 0.00 C ATOM 468 CG LYS A 33 -3.725 -2.926 10.478 1.00 0.00 C ATOM 469 CD LYS A 33 -2.299 -2.617 10.940 1.00 0.00 C ATOM 470 CE LYS A 33 -1.692 -3.862 11.589 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.472 -3.607 13.041 1.00 0.00 N ATOM 0 H LYS A 33 -5.327 -5.358 7.934 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.888 -2.686 9.061 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.078 -3.747 8.582 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.439 -2.033 8.527 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.410 -2.160 10.842 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.057 -3.876 10.897 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.691 -2.303 10.092 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.307 -1.790 11.651 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.356 -4.716 11.455 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.748 -4.114 11.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.059 -4.453 13.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.822 -2.803 13.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.381 -3.387 13.496 1.00 0.00 H new ATOM 485 N CYS A 34 -5.511 -1.737 6.673 1.00 0.00 N ATOM 486 CA CYS A 34 -5.689 -1.366 5.244 1.00 0.00 C ATOM 487 C CYS A 34 -4.333 -1.123 4.586 1.00 0.00 C ATOM 488 O CYS A 34 -3.293 -1.255 5.201 1.00 0.00 O ATOM 489 CB CYS A 34 -6.523 -0.096 5.154 1.00 0.00 C ATOM 490 SG CYS A 34 -8.114 -0.357 5.974 1.00 0.00 S ATOM 0 H CYS A 34 -5.533 -0.957 7.330 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.194 -2.182 4.727 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.993 0.733 5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.680 0.175 4.110 1.00 0.00 H new ATOM 495 N LYS A 35 -4.347 -0.773 3.332 1.00 0.00 N ATOM 496 CA LYS A 35 -3.079 -0.516 2.604 1.00 0.00 C ATOM 497 C LYS A 35 -3.345 0.518 1.515 1.00 0.00 C ATOM 498 O LYS A 35 -4.373 0.499 0.874 1.00 0.00 O ATOM 499 CB LYS A 35 -2.593 -1.813 1.958 1.00 0.00 C ATOM 500 CG LYS A 35 -1.317 -2.289 2.655 1.00 0.00 C ATOM 501 CD LYS A 35 -1.408 -3.794 2.914 1.00 0.00 C ATOM 502 CE LYS A 35 -0.024 -4.425 2.754 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.172 -5.852 2.348 1.00 0.00 N ATOM 0 H LYS A 35 -5.193 -0.653 2.776 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.320 -0.149 3.295 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.366 -2.578 2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.401 -1.653 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.448 -2.068 2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.183 -1.755 3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.789 -3.978 3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.111 -4.252 2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.551 -3.881 2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.529 -4.358 3.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.769 -6.281 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.705 -6.367 3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.683 -5.904 1.444 1.00 0.00 H new ATOM 517 N CYS A 36 -2.438 1.419 1.303 1.00 0.00 N ATOM 518 CA CYS A 36 -2.656 2.452 0.254 1.00 0.00 C ATOM 519 C CYS A 36 -1.592 2.359 -0.838 1.00 0.00 C ATOM 520 O CYS A 36 -0.406 2.415 -0.583 1.00 0.00 O ATOM 521 CB CYS A 36 -2.632 3.840 0.888 1.00 0.00 C ATOM 522 SG CYS A 36 -4.226 4.152 1.686 1.00 0.00 S ATOM 0 H CYS A 36 -1.554 1.489 1.808 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.629 2.277 -0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.826 3.906 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.437 4.597 0.129 1.00 0.00 H new ATOM 527 N TYR A 37 -2.027 2.220 -2.061 1.00 0.00 N ATOM 528 CA TYR A 37 -1.088 2.125 -3.199 1.00 0.00 C ATOM 529 C TYR A 37 -1.357 3.292 -4.159 1.00 0.00 C ATOM 530 O TYR A 37 -2.313 3.257 -4.912 1.00 0.00 O ATOM 531 CB TYR A 37 -1.338 0.809 -3.924 1.00 0.00 C ATOM 532 CG TYR A 37 -0.759 -0.332 -3.123 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.628 -0.455 -2.981 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.609 -1.267 -2.522 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.166 -1.513 -2.239 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.073 -2.325 -1.779 1.00 0.00 C ATOM 537 CZ TYR A 37 0.315 -2.448 -1.637 1.00 0.00 C ATOM 538 OH TYR A 37 0.843 -3.492 -0.905 1.00 0.00 O ATOM 0 H TYR A 37 -3.013 2.168 -2.317 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.057 2.167 -2.848 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.408 0.659 -4.067 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.885 0.837 -4.915 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.284 0.267 -3.444 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.679 -1.172 -2.632 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.236 -1.608 -2.131 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.729 -3.046 -1.315 1.00 0.00 H new ATOM 0 HH TYR A 37 0.115 -4.047 -0.555 1.00 0.00 H new ATOM 548 N PRO A 38 -0.514 4.294 -4.102 1.00 0.00 N ATOM 549 CA PRO A 38 -0.655 5.482 -4.962 1.00 0.00 C ATOM 550 C PRO A 38 -0.589 5.076 -6.437 1.00 0.00 C ATOM 551 O PRO A 38 0.456 4.729 -6.949 1.00 0.00 O ATOM 552 CB PRO A 38 0.534 6.379 -4.592 1.00 0.00 C ATOM 553 CG PRO A 38 1.341 5.657 -3.483 1.00 0.00 C ATOM 554 CD PRO A 38 0.638 4.325 -3.184 1.00 0.00 C ATOM 0 HA PRO A 38 -1.608 5.990 -4.818 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.161 6.562 -5.464 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.186 7.350 -4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.367 5.483 -3.808 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.392 6.273 -2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.304 3.479 -3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.317 4.272 -2.144 1.00 0.00 H new ATOM 562 N HIS A 39 -1.699 5.115 -7.122 1.00 0.00 N ATOM 563 CA HIS A 39 -1.700 4.730 -8.560 1.00 0.00 C ATOM 564 C HIS A 39 -1.847 5.983 -9.425 1.00 0.00 C ATOM 565 O HIS A 39 -0.974 6.221 -10.243 1.00 0.00 O ATOM 566 CB HIS A 39 -2.870 3.781 -8.834 1.00 0.00 C ATOM 567 CG HIS A 39 -2.349 2.384 -9.031 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.361 1.441 -8.016 1.00 0.00 N ATOM 569 CD2 HIS A 39 -1.800 1.756 -10.121 1.00 0.00 C ATOM 570 CE1 HIS A 39 -1.832 0.307 -8.511 1.00 0.00 C ATOM 571 NE2 HIS A 39 -1.474 0.444 -9.791 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.831 6.685 -9.254 1.00 0.00 O ATOM 0 H HIS A 39 -2.605 5.397 -6.747 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.762 4.230 -8.802 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.573 3.804 -8.001 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.415 4.105 -9.720 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.645 2.211 -11.088 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.711 -0.603 -7.943 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.053 -0.261 -10.396 1.00 0.00 H new