USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=6 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 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 LYS NZ :NH3+ -152:sc= 0.0081 (180deg=0) USER MOD Set 1.3: A 37 TYR OH : rot 30:sc= -0.436 USER MOD Single : A 4 ASN : amide:sc= -0.828 K(o=-0.83,f=-6.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00605 USER MOD Single : A 9 SER OG : rot -160:sc= -1.88! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0103 X(o=-0.01,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.129 K(o=-0.13,f=-2.3!) USER MOD Single : A 23 GLN : amide:sc= -0.187 K(o=-0.19,f=-1.7!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00421 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.129) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.505 X(o=-0.51,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -0.929 1.557 5.736 1.00 0.00 N ATOM 37 CA ILE A 3 -1.449 2.663 6.576 1.00 0.00 C ATOM 38 C ILE A 3 -1.600 2.183 8.025 1.00 0.00 C ATOM 39 O ILE A 3 -1.690 1.001 8.292 1.00 0.00 O ATOM 40 CB ILE A 3 -2.805 3.144 6.019 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.975 2.408 6.689 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.862 2.888 4.513 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.290 3.066 6.268 1.00 0.00 C ATOM 0 HA ILE A 3 -0.749 3.498 6.557 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.894 4.210 6.228 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.972 1.357 6.401 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.868 2.442 7.773 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.821 3.229 4.122 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.056 3.432 4.021 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.750 1.821 4.321 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.124 2.547 6.741 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.290 4.111 6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.395 3.009 5.185 1.00 0.00 H new ATOM 55 N ASN A 4 -1.630 3.092 8.960 1.00 0.00 N ATOM 56 CA ASN A 4 -1.779 2.692 10.387 1.00 0.00 C ATOM 57 C ASN A 4 -3.264 2.681 10.760 1.00 0.00 C ATOM 58 O ASN A 4 -3.711 3.452 11.586 1.00 0.00 O ATOM 59 CB ASN A 4 -1.039 3.697 11.271 1.00 0.00 C ATOM 60 CG ASN A 4 -1.406 5.119 10.843 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.404 5.330 10.185 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.634 6.112 11.192 1.00 0.00 N ATOM 0 H ASN A 4 -1.558 4.096 8.797 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.361 1.696 10.535 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.303 3.541 12.317 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.037 3.547 11.188 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.870 7.064 10.912 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.205 5.936 11.745 1.00 0.00 H new ATOM 69 N VAL A 5 -4.032 1.816 10.155 1.00 0.00 N ATOM 70 CA VAL A 5 -5.487 1.761 10.474 1.00 0.00 C ATOM 71 C VAL A 5 -5.975 0.314 10.385 1.00 0.00 C ATOM 72 O VAL A 5 -5.473 -0.474 9.610 1.00 0.00 O ATOM 73 CB VAL A 5 -6.257 2.620 9.471 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.753 2.555 9.783 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.779 4.069 9.573 1.00 0.00 C ATOM 0 H VAL A 5 -3.715 1.146 9.454 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.654 2.138 11.483 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.081 2.247 8.462 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.301 3.168 9.067 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.095 1.522 9.713 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.931 2.928 10.791 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.327 4.684 8.859 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.956 4.440 10.582 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.713 4.117 9.351 1.00 0.00 H new ATOM 85 N LYS A 6 -6.950 -0.043 11.177 1.00 0.00 N ATOM 86 CA LYS A 6 -7.466 -1.432 11.141 1.00 0.00 C ATOM 87 C LYS A 6 -8.691 -1.497 10.226 1.00 0.00 C ATOM 88 O LYS A 6 -9.291 -0.490 9.905 1.00 0.00 O ATOM 89 CB LYS A 6 -7.852 -1.853 12.555 1.00 0.00 C ATOM 90 CG LYS A 6 -8.854 -0.851 13.133 1.00 0.00 C ATOM 91 CD LYS A 6 -9.585 -1.489 14.317 1.00 0.00 C ATOM 92 CE LYS A 6 -8.874 -1.114 15.619 1.00 0.00 C ATOM 93 NZ LYS A 6 -9.657 -0.063 16.327 1.00 0.00 N ATOM 0 H LYS A 6 -7.410 0.573 11.848 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.699 -2.104 10.757 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.288 -2.852 12.542 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.965 -1.901 13.186 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.337 0.053 13.455 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.570 -0.553 12.367 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.620 -1.149 14.345 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.608 -2.573 14.202 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.768 -1.993 16.254 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.868 -0.752 15.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.174 0.192 17.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.736 0.778 15.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.608 -0.425 16.543 1.00 0.00 H new ATOM 107 N CYS A 7 -9.062 -2.671 9.790 1.00 0.00 N ATOM 108 CA CYS A 7 -10.238 -2.787 8.882 1.00 0.00 C ATOM 109 C CYS A 7 -10.861 -4.176 8.965 1.00 0.00 C ATOM 110 O CYS A 7 -10.220 -5.144 9.318 1.00 0.00 O ATOM 111 CB CYS A 7 -9.777 -2.559 7.447 1.00 0.00 C ATOM 112 SG CYS A 7 -8.226 -3.445 7.189 1.00 0.00 S ATOM 0 H CYS A 7 -8.603 -3.552 10.023 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.978 -2.046 9.183 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.534 -2.911 6.747 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.640 -1.494 7.259 1.00 0.00 H new ATOM 117 N THR A 8 -12.101 -4.276 8.587 1.00 0.00 N ATOM 118 CA THR A 8 -12.780 -5.593 8.577 1.00 0.00 C ATOM 119 C THR A 8 -12.935 -6.024 7.118 1.00 0.00 C ATOM 120 O THR A 8 -13.321 -7.136 6.818 1.00 0.00 O ATOM 121 CB THR A 8 -14.161 -5.470 9.229 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.406 -4.111 9.560 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.211 -6.323 10.497 1.00 0.00 C ATOM 0 H THR A 8 -12.678 -3.492 8.282 1.00 0.00 H new ATOM 0 HA THR A 8 -12.198 -6.327 9.134 1.00 0.00 H new ATOM 0 HB THR A 8 -14.923 -5.819 8.532 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.290 -4.030 9.976 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.195 -6.233 10.958 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.024 -7.366 10.241 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.450 -5.979 11.197 1.00 0.00 H new ATOM 131 N SER A 9 -12.626 -5.134 6.208 1.00 0.00 N ATOM 132 CA SER A 9 -12.739 -5.459 4.758 1.00 0.00 C ATOM 133 C SER A 9 -12.008 -4.379 3.955 1.00 0.00 C ATOM 134 O SER A 9 -12.095 -3.211 4.280 1.00 0.00 O ATOM 135 CB SER A 9 -14.213 -5.488 4.352 1.00 0.00 C ATOM 136 OG SER A 9 -14.806 -4.229 4.640 1.00 0.00 O ATOM 0 H SER A 9 -12.298 -4.190 6.412 1.00 0.00 H new ATOM 0 HA SER A 9 -12.296 -6.435 4.560 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.305 -5.711 3.289 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.734 -6.280 4.890 1.00 0.00 H new ATOM 0 HG SER A 9 -15.780 -4.329 4.687 1.00 0.00 H new ATOM 142 N PRO A 10 -11.310 -4.794 2.932 1.00 0.00 N ATOM 143 CA PRO A 10 -10.560 -3.861 2.077 1.00 0.00 C ATOM 144 C PRO A 10 -11.516 -2.847 1.446 1.00 0.00 C ATOM 145 O PRO A 10 -11.101 -1.832 0.924 1.00 0.00 O ATOM 146 CB PRO A 10 -9.909 -4.748 1.007 1.00 0.00 C ATOM 147 CG PRO A 10 -10.306 -6.213 1.306 1.00 0.00 C ATOM 148 CD PRO A 10 -11.213 -6.210 2.545 1.00 0.00 C ATOM 0 HA PRO A 10 -9.817 -3.286 2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.245 -4.456 0.012 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.825 -4.634 1.024 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.826 -6.650 0.453 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.419 -6.821 1.484 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.194 -6.627 2.319 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.788 -6.812 3.348 1.00 0.00 H new ATOM 156 N LYS A 11 -12.794 -3.110 1.499 1.00 0.00 N ATOM 157 CA LYS A 11 -13.776 -2.158 0.910 1.00 0.00 C ATOM 158 C LYS A 11 -13.919 -0.945 1.831 1.00 0.00 C ATOM 159 O LYS A 11 -14.008 0.180 1.383 1.00 0.00 O ATOM 160 CB LYS A 11 -15.132 -2.851 0.759 1.00 0.00 C ATOM 161 CG LYS A 11 -16.113 -1.909 0.059 1.00 0.00 C ATOM 162 CD LYS A 11 -17.506 -2.081 0.668 1.00 0.00 C ATOM 163 CE LYS A 11 -18.531 -2.284 -0.450 1.00 0.00 C ATOM 164 NZ LYS A 11 -19.435 -1.101 -0.514 1.00 0.00 N ATOM 0 H LYS A 11 -13.199 -3.943 1.925 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.427 -1.832 -0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.020 -3.770 0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.519 -3.133 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.782 -0.876 0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.142 -2.125 -1.009 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.516 -2.936 1.344 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.767 -1.203 1.260 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.022 -2.419 -1.405 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.111 -3.189 -0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.132 -1.238 -1.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.929 -0.992 0.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.875 -0.246 -0.708 1.00 0.00 H new ATOM 178 N GLN A 12 -13.932 -1.164 3.119 1.00 0.00 N ATOM 179 CA GLN A 12 -14.058 -0.025 4.068 1.00 0.00 C ATOM 180 C GLN A 12 -12.736 0.743 4.106 1.00 0.00 C ATOM 181 O GLN A 12 -12.620 1.775 4.739 1.00 0.00 O ATOM 182 CB GLN A 12 -14.372 -0.560 5.465 1.00 0.00 C ATOM 183 CG GLN A 12 -15.680 -1.351 5.427 1.00 0.00 C ATOM 184 CD GLN A 12 -16.561 -0.940 6.608 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.692 -0.533 6.425 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.090 -1.031 7.822 1.00 0.00 N ATOM 0 H GLN A 12 -13.861 -2.084 3.553 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.861 0.637 3.743 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.559 -1.198 5.813 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.454 0.266 6.172 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.202 -1.165 4.488 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.472 -2.420 5.470 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -15.141 -1.372 7.977 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.671 -0.761 8.616 1.00 0.00 H new ATOM 195 N CYS A 13 -11.735 0.239 3.440 1.00 0.00 N ATOM 196 CA CYS A 13 -10.414 0.917 3.436 1.00 0.00 C ATOM 197 C CYS A 13 -10.327 1.879 2.252 1.00 0.00 C ATOM 198 O CYS A 13 -9.532 2.795 2.240 1.00 0.00 O ATOM 199 CB CYS A 13 -9.331 -0.145 3.304 1.00 0.00 C ATOM 200 SG CYS A 13 -9.247 -1.110 4.834 1.00 0.00 S ATOM 0 H CYS A 13 -11.779 -0.622 2.894 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.283 1.481 4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.548 -0.799 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.368 0.325 3.104 1.00 0.00 H new ATOM 205 N LEU A 14 -11.129 1.668 1.250 1.00 0.00 N ATOM 206 CA LEU A 14 -11.106 2.538 0.061 1.00 0.00 C ATOM 207 C LEU A 14 -11.537 3.979 0.379 1.00 0.00 C ATOM 208 O LEU A 14 -10.915 4.909 -0.090 1.00 0.00 O ATOM 209 CB LEU A 14 -12.045 1.939 -0.956 1.00 0.00 C ATOM 210 CG LEU A 14 -11.305 0.835 -1.687 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.769 -0.516 -1.164 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.596 0.945 -3.174 1.00 0.00 C ATOM 0 H LEU A 14 -11.812 0.911 1.211 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.085 2.594 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.934 1.542 -0.466 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.382 2.701 -1.658 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.232 0.931 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.238 -1.311 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.561 -0.584 -0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.841 -0.623 -1.332 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.068 0.155 -3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.668 0.843 -3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.261 1.916 -3.539 1.00 0.00 H new ATOM 224 N PRO A 15 -12.598 4.137 1.138 1.00 0.00 N ATOM 225 CA PRO A 15 -13.111 5.479 1.474 1.00 0.00 C ATOM 226 C PRO A 15 -12.018 6.334 2.129 1.00 0.00 C ATOM 227 O PRO A 15 -11.740 7.423 1.668 1.00 0.00 O ATOM 228 CB PRO A 15 -14.286 5.231 2.429 1.00 0.00 C ATOM 229 CG PRO A 15 -14.485 3.696 2.534 1.00 0.00 C ATOM 230 CD PRO A 15 -13.365 3.019 1.721 1.00 0.00 C ATOM 0 HA PRO A 15 -13.428 6.032 0.590 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.080 5.659 3.410 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.191 5.710 2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.448 3.376 3.575 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.463 3.410 2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.736 2.396 2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.774 2.372 0.945 1.00 0.00 H new ATOM 238 N PRO A 16 -11.421 5.822 3.174 1.00 0.00 N ATOM 239 CA PRO A 16 -10.346 6.542 3.880 1.00 0.00 C ATOM 240 C PRO A 16 -9.153 6.721 2.940 1.00 0.00 C ATOM 241 O PRO A 16 -8.583 7.789 2.828 1.00 0.00 O ATOM 242 CB PRO A 16 -9.968 5.630 5.054 1.00 0.00 C ATOM 243 CG PRO A 16 -10.844 4.354 4.962 1.00 0.00 C ATOM 244 CD PRO A 16 -11.758 4.502 3.735 1.00 0.00 C ATOM 0 HA PRO A 16 -10.651 7.533 4.217 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.910 5.371 5.012 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.134 6.140 6.003 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.218 3.466 4.868 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.437 4.231 5.868 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.580 3.707 3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.810 4.448 4.016 1.00 0.00 H new ATOM 252 N CYS A 17 -8.783 5.673 2.263 1.00 0.00 N ATOM 253 CA CYS A 17 -7.635 5.744 1.317 1.00 0.00 C ATOM 254 C CYS A 17 -8.027 6.577 0.095 1.00 0.00 C ATOM 255 O CYS A 17 -7.199 6.927 -0.723 1.00 0.00 O ATOM 256 CB CYS A 17 -7.277 4.331 0.856 1.00 0.00 C ATOM 257 SG CYS A 17 -5.608 4.333 0.157 1.00 0.00 S ATOM 0 H CYS A 17 -9.232 4.759 2.325 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.782 6.204 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.331 3.638 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.995 3.986 0.112 1.00 0.00 H new ATOM 262 N LYS A 18 -9.284 6.889 -0.039 1.00 0.00 N ATOM 263 CA LYS A 18 -9.735 7.689 -1.211 1.00 0.00 C ATOM 264 C LYS A 18 -9.711 9.176 -0.849 1.00 0.00 C ATOM 265 O LYS A 18 -9.850 10.034 -1.697 1.00 0.00 O ATOM 266 CB LYS A 18 -11.155 7.261 -1.591 1.00 0.00 C ATOM 267 CG LYS A 18 -11.788 8.295 -2.523 1.00 0.00 C ATOM 268 CD LYS A 18 -12.698 7.585 -3.531 1.00 0.00 C ATOM 269 CE LYS A 18 -13.561 6.547 -2.809 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.896 6.467 -3.467 1.00 0.00 N ATOM 0 H LYS A 18 -10.021 6.624 0.614 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.070 7.520 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.130 6.287 -2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.762 7.151 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.363 9.018 -1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.011 8.852 -3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.334 8.312 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.096 7.100 -4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.073 5.573 -2.833 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.676 6.820 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.483 5.762 -2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.361 7.396 -3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.777 6.187 -4.461 1.00 0.00 H new ATOM 284 N ALA A 19 -9.527 9.485 0.405 1.00 0.00 N ATOM 285 CA ALA A 19 -9.484 10.914 0.823 1.00 0.00 C ATOM 286 C ALA A 19 -8.026 11.349 0.998 1.00 0.00 C ATOM 287 O ALA A 19 -7.744 12.457 1.408 1.00 0.00 O ATOM 288 CB ALA A 19 -10.226 11.079 2.151 1.00 0.00 C ATOM 0 H ALA A 19 -9.404 8.809 1.159 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.960 11.531 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.195 12.125 2.458 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.263 10.767 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.749 10.463 2.913 1.00 0.00 H new ATOM 294 N GLN A 20 -7.095 10.486 0.689 1.00 0.00 N ATOM 295 CA GLN A 20 -5.658 10.851 0.839 1.00 0.00 C ATOM 296 C GLN A 20 -5.055 11.134 -0.539 1.00 0.00 C ATOM 297 O GLN A 20 -4.602 12.226 -0.815 1.00 0.00 O ATOM 298 CB GLN A 20 -4.904 9.696 1.500 1.00 0.00 C ATOM 299 CG GLN A 20 -3.774 10.253 2.368 1.00 0.00 C ATOM 300 CD GLN A 20 -4.359 10.838 3.655 1.00 0.00 C ATOM 301 OE1 GLN A 20 -5.553 10.785 3.872 1.00 0.00 O ATOM 302 NE2 GLN A 20 -3.562 11.398 4.525 1.00 0.00 N ATOM 0 H GLN A 20 -7.269 9.544 0.339 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.573 11.742 1.461 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.587 9.104 2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.497 9.030 0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.061 9.463 2.606 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.227 11.022 1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.559 11.443 4.343 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.942 11.791 5.386 1.00 0.00 H new ATOM 311 N PHE A 21 -5.042 10.159 -1.407 1.00 0.00 N ATOM 312 CA PHE A 21 -4.465 10.379 -2.762 1.00 0.00 C ATOM 313 C PHE A 21 -5.538 10.997 -3.657 1.00 0.00 C ATOM 314 O PHE A 21 -5.335 12.021 -4.281 1.00 0.00 O ATOM 315 CB PHE A 21 -4.035 9.038 -3.364 1.00 0.00 C ATOM 316 CG PHE A 21 -3.330 8.197 -2.323 1.00 0.00 C ATOM 317 CD1 PHE A 21 -2.782 8.794 -1.181 1.00 0.00 C ATOM 318 CD2 PHE A 21 -3.231 6.812 -2.504 1.00 0.00 C ATOM 319 CE1 PHE A 21 -2.136 8.005 -0.222 1.00 0.00 C ATOM 320 CE2 PHE A 21 -2.585 6.025 -1.545 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.037 6.622 -0.403 1.00 0.00 C ATOM 0 H PHE A 21 -5.406 9.221 -1.236 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.601 11.040 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.907 8.505 -3.742 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.373 9.208 -4.213 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.858 9.862 -1.040 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.654 6.351 -3.385 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.713 8.465 0.659 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.509 4.957 -1.685 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.538 6.015 0.338 1.00 0.00 H new ATOM 331 N GLY A 22 -6.681 10.375 -3.718 1.00 0.00 N ATOM 332 CA GLY A 22 -7.785 10.902 -4.564 1.00 0.00 C ATOM 333 C GLY A 22 -8.873 9.835 -4.675 1.00 0.00 C ATOM 334 O GLY A 22 -8.995 8.976 -3.825 1.00 0.00 O ATOM 0 H GLY A 22 -6.899 9.516 -3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.193 11.813 -4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.410 11.163 -5.554 1.00 0.00 H new ATOM 338 N GLN A 23 -9.662 9.874 -5.709 1.00 0.00 N ATOM 339 CA GLN A 23 -10.733 8.851 -5.859 1.00 0.00 C ATOM 340 C GLN A 23 -10.190 7.654 -6.642 1.00 0.00 C ATOM 341 O GLN A 23 -10.922 6.754 -7.005 1.00 0.00 O ATOM 342 CB GLN A 23 -11.917 9.460 -6.613 1.00 0.00 C ATOM 343 CG GLN A 23 -13.175 8.633 -6.339 1.00 0.00 C ATOM 344 CD GLN A 23 -13.927 8.402 -7.650 1.00 0.00 C ATOM 345 OE1 GLN A 23 -13.751 9.134 -8.603 1.00 0.00 O ATOM 346 NE2 GLN A 23 -14.765 7.405 -7.739 1.00 0.00 N ATOM 0 H GLN A 23 -9.613 10.567 -6.456 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.061 8.521 -4.873 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.071 10.492 -6.297 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.709 9.482 -7.683 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.905 7.678 -5.889 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.816 9.151 -5.626 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.913 6.790 -6.939 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.272 7.241 -8.609 1.00 0.00 H new ATOM 355 N SER A 24 -8.912 7.634 -6.911 1.00 0.00 N ATOM 356 CA SER A 24 -8.330 6.500 -7.675 1.00 0.00 C ATOM 357 C SER A 24 -7.432 5.661 -6.761 1.00 0.00 C ATOM 358 O SER A 24 -7.054 4.555 -7.097 1.00 0.00 O ATOM 359 CB SER A 24 -7.500 7.053 -8.832 1.00 0.00 C ATOM 360 OG SER A 24 -6.701 8.131 -8.364 1.00 0.00 O ATOM 0 H SER A 24 -8.248 8.356 -6.633 1.00 0.00 H new ATOM 0 HA SER A 24 -9.133 5.872 -8.060 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.866 6.269 -9.247 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.155 7.392 -9.635 1.00 0.00 H new ATOM 0 HG SER A 24 -6.166 8.487 -9.104 1.00 0.00 H new ATOM 366 N ALA A 25 -7.084 6.173 -5.612 1.00 0.00 N ATOM 367 CA ALA A 25 -6.207 5.399 -4.688 1.00 0.00 C ATOM 368 C ALA A 25 -6.720 3.961 -4.573 1.00 0.00 C ATOM 369 O ALA A 25 -7.871 3.727 -4.269 1.00 0.00 O ATOM 370 CB ALA A 25 -6.221 6.051 -3.304 1.00 0.00 C ATOM 0 H ALA A 25 -7.368 7.092 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.190 5.392 -5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.580 5.485 -2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.854 7.074 -3.380 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.239 6.059 -2.916 1.00 0.00 H new ATOM 376 N GLY A 26 -5.870 2.997 -4.802 1.00 0.00 N ATOM 377 CA GLY A 26 -6.311 1.577 -4.690 1.00 0.00 C ATOM 378 C GLY A 26 -5.749 0.989 -3.398 1.00 0.00 C ATOM 379 O GLY A 26 -4.554 0.947 -3.193 1.00 0.00 O ATOM 0 H GLY A 26 -4.892 3.130 -5.061 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.399 1.519 -4.689 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.962 1.004 -5.549 1.00 0.00 H new ATOM 383 N ALA A 27 -6.600 0.543 -2.519 1.00 0.00 N ATOM 384 CA ALA A 27 -6.103 -0.026 -1.235 1.00 0.00 C ATOM 385 C ALA A 27 -6.780 -1.370 -0.953 1.00 0.00 C ATOM 386 O ALA A 27 -7.641 -1.814 -1.687 1.00 0.00 O ATOM 387 CB ALA A 27 -6.410 0.952 -0.098 1.00 0.00 C ATOM 0 H ALA A 27 -7.614 0.547 -2.632 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.027 -0.184 -1.307 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.048 0.540 0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.914 1.903 -0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.487 1.110 -0.035 1.00 0.00 H new ATOM 393 N LYS A 28 -6.388 -2.023 0.110 1.00 0.00 N ATOM 394 CA LYS A 28 -6.994 -3.342 0.452 1.00 0.00 C ATOM 395 C LYS A 28 -6.966 -3.531 1.974 1.00 0.00 C ATOM 396 O LYS A 28 -6.734 -2.600 2.713 1.00 0.00 O ATOM 397 CB LYS A 28 -6.184 -4.453 -0.212 1.00 0.00 C ATOM 398 CG LYS A 28 -6.586 -4.574 -1.683 1.00 0.00 C ATOM 399 CD LYS A 28 -8.052 -5.001 -1.781 1.00 0.00 C ATOM 400 CE LYS A 28 -8.307 -5.642 -3.146 1.00 0.00 C ATOM 401 NZ LYS A 28 -8.044 -4.644 -4.221 1.00 0.00 N ATOM 0 H LYS A 28 -5.671 -1.697 0.758 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.024 -3.378 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.119 -4.237 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.357 -5.399 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.440 -3.620 -2.190 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.950 -5.303 -2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.290 -5.707 -0.986 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.703 -4.137 -1.646 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.663 -6.512 -3.277 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.336 -5.995 -3.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.452 -4.982 -5.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.479 -3.735 -3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.018 -4.518 -4.334 1.00 0.00 H new ATOM 415 N CYS A 29 -7.203 -4.729 2.450 1.00 0.00 N ATOM 416 CA CYS A 29 -7.187 -4.963 3.921 1.00 0.00 C ATOM 417 C CYS A 29 -6.772 -6.408 4.205 1.00 0.00 C ATOM 418 O CYS A 29 -7.542 -7.333 4.038 1.00 0.00 O ATOM 419 CB CYS A 29 -8.580 -4.672 4.487 1.00 0.00 C ATOM 420 SG CYS A 29 -8.692 -5.155 6.221 1.00 0.00 S ATOM 0 H CYS A 29 -7.406 -5.551 1.882 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.467 -4.300 4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.801 -3.609 4.388 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.331 -5.210 3.908 1.00 0.00 H new ATOM 425 N MET A 30 -5.550 -6.604 4.622 1.00 0.00 N ATOM 426 CA MET A 30 -5.063 -7.986 4.907 1.00 0.00 C ATOM 427 C MET A 30 -5.452 -8.397 6.327 1.00 0.00 C ATOM 428 O MET A 30 -6.586 -8.739 6.595 1.00 0.00 O ATOM 429 CB MET A 30 -3.540 -8.029 4.738 1.00 0.00 C ATOM 430 CG MET A 30 -3.193 -8.226 3.260 1.00 0.00 C ATOM 431 SD MET A 30 -3.001 -9.993 2.915 1.00 0.00 S ATOM 432 CE MET A 30 -1.335 -9.910 2.212 1.00 0.00 C ATOM 0 H MET A 30 -4.865 -5.864 4.778 1.00 0.00 H new ATOM 0 HA MET A 30 -5.522 -8.686 4.209 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.097 -7.104 5.106 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.121 -8.841 5.332 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.978 -7.805 2.632 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.272 -7.695 3.018 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.011 -10.910 1.924 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.342 -9.264 1.334 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.647 -9.505 2.954 1.00 0.00 H new ATOM 442 N ASN A 31 -4.517 -8.381 7.227 1.00 0.00 N ATOM 443 CA ASN A 31 -4.807 -8.781 8.633 1.00 0.00 C ATOM 444 C ASN A 31 -5.451 -7.616 9.388 1.00 0.00 C ATOM 445 O ASN A 31 -4.877 -7.067 10.308 1.00 0.00 O ATOM 446 CB ASN A 31 -3.500 -9.171 9.328 1.00 0.00 C ATOM 447 CG ASN A 31 -3.766 -10.292 10.335 1.00 0.00 C ATOM 448 OD1 ASN A 31 -3.979 -10.035 11.504 1.00 0.00 O ATOM 449 ND2 ASN A 31 -3.762 -11.532 9.930 1.00 0.00 N ATOM 0 H ASN A 31 -3.551 -8.105 7.050 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.493 -9.628 8.629 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.768 -9.498 8.590 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.075 -8.306 9.836 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.938 -12.286 10.594 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -3.583 -11.748 8.949 1.00 0.00 H new ATOM 456 N GLY A 32 -6.645 -7.242 9.019 1.00 0.00 N ATOM 457 CA GLY A 32 -7.332 -6.125 9.719 1.00 0.00 C ATOM 458 C GLY A 32 -6.512 -4.839 9.600 1.00 0.00 C ATOM 459 O GLY A 32 -6.339 -4.119 10.561 1.00 0.00 O ATOM 0 H GLY A 32 -7.176 -7.666 8.258 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.323 -5.973 9.291 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.474 -6.378 10.770 1.00 0.00 H new ATOM 463 N LYS A 33 -6.033 -4.524 8.425 1.00 0.00 N ATOM 464 CA LYS A 33 -5.261 -3.266 8.249 1.00 0.00 C ATOM 465 C LYS A 33 -5.385 -2.825 6.796 1.00 0.00 C ATOM 466 O LYS A 33 -5.314 -3.633 5.894 1.00 0.00 O ATOM 467 CB LYS A 33 -3.797 -3.489 8.594 1.00 0.00 C ATOM 468 CG LYS A 33 -3.691 -4.170 9.960 1.00 0.00 C ATOM 469 CD LYS A 33 -2.231 -4.172 10.419 1.00 0.00 C ATOM 470 CE LYS A 33 -1.974 -5.399 11.295 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.117 -6.368 10.555 1.00 0.00 N ATOM 0 H LYS A 33 -6.145 -5.086 7.581 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.656 -2.498 8.913 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.323 -4.106 7.831 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.267 -2.537 8.609 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.311 -3.647 10.688 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.065 -5.192 9.898 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.567 -4.183 9.555 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.013 -3.261 10.977 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.486 -5.101 12.223 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.919 -5.868 11.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.942 -7.202 11.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.599 -6.661 9.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.211 -5.918 10.316 1.00 0.00 H new ATOM 485 N CYS A 34 -5.583 -1.567 6.555 1.00 0.00 N ATOM 486 CA CYS A 34 -5.733 -1.108 5.146 1.00 0.00 C ATOM 487 C CYS A 34 -4.369 -0.836 4.523 1.00 0.00 C ATOM 488 O CYS A 34 -3.425 -0.451 5.185 1.00 0.00 O ATOM 489 CB CYS A 34 -6.541 0.179 5.099 1.00 0.00 C ATOM 490 SG CYS A 34 -8.064 -0.016 6.048 1.00 0.00 S ATOM 0 H CYS A 34 -5.648 -0.837 7.264 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.243 -1.895 4.590 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.953 1.003 5.504 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.776 0.433 4.066 1.00 0.00 H new ATOM 495 N LYS A 35 -4.277 -1.030 3.241 1.00 0.00 N ATOM 496 CA LYS A 35 -3.002 -0.792 2.522 1.00 0.00 C ATOM 497 C LYS A 35 -3.263 0.212 1.406 1.00 0.00 C ATOM 498 O LYS A 35 -4.124 0.017 0.574 1.00 0.00 O ATOM 499 CB LYS A 35 -2.517 -2.102 1.913 1.00 0.00 C ATOM 500 CG LYS A 35 -1.624 -2.839 2.912 1.00 0.00 C ATOM 501 CD LYS A 35 -0.605 -3.694 2.153 1.00 0.00 C ATOM 502 CE LYS A 35 -1.111 -5.134 2.065 1.00 0.00 C ATOM 503 NZ LYS A 35 -0.112 -5.967 1.336 1.00 0.00 N ATOM 0 H LYS A 35 -5.046 -1.349 2.652 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.246 -0.409 3.208 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.369 -2.726 1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.964 -1.904 0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.109 -2.123 3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.231 -3.469 3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.449 -3.290 1.153 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.359 -3.667 2.661 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.275 -5.535 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.071 -5.163 1.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.597 -6.757 0.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.373 -5.384 0.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.586 -6.342 2.010 1.00 0.00 H new ATOM 517 N CYS A 36 -2.541 1.286 1.386 1.00 0.00 N ATOM 518 CA CYS A 36 -2.765 2.307 0.326 1.00 0.00 C ATOM 519 C CYS A 36 -1.684 2.231 -0.750 1.00 0.00 C ATOM 520 O CYS A 36 -0.504 2.351 -0.483 1.00 0.00 O ATOM 521 CB CYS A 36 -2.781 3.702 0.946 1.00 0.00 C ATOM 522 SG CYS A 36 -4.386 3.985 1.729 1.00 0.00 S ATOM 0 H CYS A 36 -1.804 1.507 2.055 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.728 2.105 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.982 3.795 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.598 4.456 0.180 1.00 0.00 H new ATOM 527 N TYR A 37 -2.097 2.039 -1.972 1.00 0.00 N ATOM 528 CA TYR A 37 -1.141 1.960 -3.097 1.00 0.00 C ATOM 529 C TYR A 37 -1.444 3.097 -4.080 1.00 0.00 C ATOM 530 O TYR A 37 -2.413 3.031 -4.814 1.00 0.00 O ATOM 531 CB TYR A 37 -1.336 0.621 -3.799 1.00 0.00 C ATOM 532 CG TYR A 37 -0.719 -0.480 -2.973 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.649 -0.756 -3.083 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.515 -1.228 -2.097 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.221 -1.779 -2.318 1.00 0.00 C ATOM 536 CE2 TYR A 37 -0.943 -2.251 -1.332 1.00 0.00 C ATOM 537 CZ TYR A 37 0.425 -2.527 -1.442 1.00 0.00 C ATOM 538 OH TYR A 37 0.989 -3.535 -0.688 1.00 0.00 O ATOM 0 H TYR A 37 -3.076 1.932 -2.237 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.116 2.048 -2.738 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.399 0.427 -3.945 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.878 0.648 -4.788 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.263 -0.179 -3.759 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.570 -1.016 -2.012 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.276 -1.991 -2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.557 -2.828 -0.656 1.00 0.00 H new ATOM 0 HH TYR A 37 1.925 -3.316 -0.498 1.00 0.00 H new ATOM 548 N PRO A 38 -0.617 4.111 -4.067 1.00 0.00 N ATOM 549 CA PRO A 38 -0.795 5.272 -4.956 1.00 0.00 C ATOM 550 C PRO A 38 -0.780 4.819 -6.418 1.00 0.00 C ATOM 551 O PRO A 38 -0.128 3.858 -6.775 1.00 0.00 O ATOM 552 CB PRO A 38 0.401 6.186 -4.654 1.00 0.00 C ATOM 553 CG PRO A 38 1.237 5.513 -3.535 1.00 0.00 C ATOM 554 CD PRO A 38 0.553 4.184 -3.175 1.00 0.00 C ATOM 0 HA PRO A 38 -1.745 5.782 -4.794 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.006 6.332 -5.549 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.059 7.171 -4.336 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.258 5.338 -3.873 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.298 6.161 -2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.223 3.339 -3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.254 4.164 -2.127 1.00 0.00 H new ATOM 562 N HIS A 39 -1.498 5.503 -7.267 1.00 0.00 N ATOM 563 CA HIS A 39 -1.529 5.109 -8.704 1.00 0.00 C ATOM 564 C HIS A 39 -0.337 5.733 -9.432 1.00 0.00 C ATOM 565 O HIS A 39 0.644 6.032 -8.771 1.00 0.00 O ATOM 566 CB HIS A 39 -2.832 5.603 -9.339 1.00 0.00 C ATOM 567 CG HIS A 39 -3.115 4.815 -10.587 1.00 0.00 C ATOM 568 ND1 HIS A 39 -4.236 5.046 -11.369 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.432 3.794 -11.203 1.00 0.00 C ATOM 570 CE1 HIS A 39 -4.195 4.184 -12.401 1.00 0.00 C ATOM 571 NE2 HIS A 39 -3.117 3.397 -12.348 1.00 0.00 N ATOM 572 OXT HIS A 39 -0.424 5.900 -10.637 1.00 0.00 O ATOM 0 H HIS A 39 -2.064 6.317 -7.028 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.473 4.023 -8.784 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.656 5.495 -8.634 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.753 6.664 -9.577 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.505 3.365 -10.852 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.943 4.134 -13.178 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -2.853 2.663 -13.005 1.00 0.00 H new