USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 34 TYR OH : rot 150:sc= 0 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.0954 X(o=-0.095,f=-0.23) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.215 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.173 X(o=0.39,f=-0.055) USER MOD Set 3.1: A 4 GLN : amide:sc= 0.417 K(o=0.42,f=-1.2) USER MOD Set 3.2: A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 32:sc= 0.273 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.44 USER MOD Single : A 6 HIS : no HD1:sc= -2.35 X(o=-2.3,f=-2) USER MOD Single : A 9 GLN : amide:sc= -0.0194 K(o=-0.019,f=-0.81) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= 0.441 (180deg=0.426) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00206 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 11:sc= 0.461 USER MOD Single : A 29 TYR OH : rot -173:sc= 0.13 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.288 K(o=-0.29,f=-1.8) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -6.761 9.165 -1.906 1.00 0.00 N ATOM 15 CA CYS A 2 -5.974 9.711 -0.799 1.00 0.00 C ATOM 16 C CYS A 2 -4.457 9.643 -1.061 1.00 0.00 C ATOM 17 O CYS A 2 -3.974 8.745 -1.751 1.00 0.00 O ATOM 18 CB CYS A 2 -6.372 9.048 0.547 1.00 0.00 C ATOM 19 SG CYS A 2 -5.317 7.727 1.245 1.00 0.00 S ATOM 0 HA CYS A 2 -6.213 10.772 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.442 9.839 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.374 8.636 0.425 1.00 0.00 H new ATOM 24 N THR A 3 -3.709 10.578 -0.458 1.00 0.00 N ATOM 25 CA THR A 3 -2.261 10.503 -0.294 1.00 0.00 C ATOM 26 C THR A 3 -2.010 9.629 0.940 1.00 0.00 C ATOM 27 O THR A 3 -2.139 10.082 2.077 1.00 0.00 O ATOM 28 CB THR A 3 -1.635 11.906 -0.174 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.264 12.676 0.834 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.702 12.657 -1.512 1.00 0.00 C ATOM 0 H THR A 3 -4.111 11.428 -0.062 1.00 0.00 H new ATOM 0 HA THR A 3 -1.782 10.059 -1.167 1.00 0.00 H new ATOM 0 HB THR A 3 -0.591 11.763 0.103 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.569 12.086 1.554 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.253 13.644 -1.398 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.157 12.096 -2.272 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.743 12.765 -1.817 1.00 0.00 H new ATOM 38 N GLN A 4 -1.720 8.349 0.689 1.00 0.00 N ATOM 39 CA GLN A 4 -1.763 7.270 1.663 1.00 0.00 C ATOM 40 C GLN A 4 -0.559 7.376 2.611 1.00 0.00 C ATOM 41 O GLN A 4 0.554 7.593 2.135 1.00 0.00 O ATOM 42 CB GLN A 4 -1.761 5.922 0.915 1.00 0.00 C ATOM 43 CG GLN A 4 -2.451 4.841 1.745 1.00 0.00 C ATOM 44 CD GLN A 4 -2.342 3.451 1.120 1.00 0.00 C ATOM 45 OE1 GLN A 4 -1.383 3.136 0.419 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.350 2.617 1.372 1.00 0.00 N ATOM 0 H GLN A 4 -1.438 8.030 -0.238 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.671 7.341 2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.270 6.032 -0.043 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -0.736 5.622 0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.012 4.821 2.743 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.503 5.098 1.865 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.127 2.919 1.960 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.345 1.676 0.977 1.00 0.00 H new ATOM 55 N THR A 5 -0.740 7.215 3.934 1.00 0.00 N ATOM 56 CA THR A 5 0.370 7.271 4.881 1.00 0.00 C ATOM 57 C THR A 5 1.357 6.122 4.676 1.00 0.00 C ATOM 58 O THR A 5 1.140 5.180 3.910 1.00 0.00 O ATOM 59 CB THR A 5 -0.134 7.337 6.340 1.00 0.00 C ATOM 60 OG1 THR A 5 0.908 7.444 7.294 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.052 6.169 6.735 1.00 0.00 C ATOM 0 H THR A 5 -1.649 7.045 4.365 1.00 0.00 H new ATOM 0 HA THR A 5 0.914 8.194 4.681 1.00 0.00 H new ATOM 0 HB THR A 5 -0.721 8.255 6.358 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.524 7.483 8.195 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.364 6.286 7.773 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.931 6.163 6.090 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.513 5.228 6.622 1.00 0.00 H new ATOM 69 N HIS A 6 2.446 6.236 5.432 1.00 0.00 N ATOM 70 CA HIS A 6 3.464 5.208 5.585 1.00 0.00 C ATOM 71 C HIS A 6 2.835 4.017 6.306 1.00 0.00 C ATOM 72 O HIS A 6 2.189 4.192 7.339 1.00 0.00 O ATOM 73 CB HIS A 6 4.675 5.787 6.337 1.00 0.00 C ATOM 74 CG HIS A 6 5.848 4.844 6.534 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.953 5.191 7.298 1.00 0.00 N ATOM 76 CD2 HIS A 6 6.146 3.596 6.033 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.825 4.168 7.236 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.387 3.160 6.481 1.00 0.00 N ATOM 0 H HIS A 6 2.648 7.077 5.972 1.00 0.00 H new ATOM 0 HA HIS A 6 3.831 4.865 4.618 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.027 6.666 5.796 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.340 6.128 7.317 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.500 3.031 5.378 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.778 4.164 7.744 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.854 2.276 6.279 1.00 0.00 H new ATOM 86 N TRP A 7 2.980 2.831 5.700 1.00 0.00 N ATOM 87 CA TRP A 7 2.278 1.598 6.086 1.00 0.00 C ATOM 88 C TRP A 7 0.771 1.767 5.810 1.00 0.00 C ATOM 89 O TRP A 7 0.052 2.366 6.609 1.00 0.00 O ATOM 90 CB TRP A 7 2.554 1.151 7.540 1.00 0.00 C ATOM 91 CG TRP A 7 3.964 0.788 7.926 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.553 -0.426 7.809 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.929 1.612 8.635 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.805 -0.409 8.396 1.00 0.00 N ATOM 95 CE2 TRP A 7 6.091 0.833 8.923 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.918 2.945 9.089 1.00 0.00 C ATOM 97 CZ2 TRP A 7 7.192 1.363 9.624 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.991 3.479 9.836 1.00 0.00 C ATOM 99 CH2 TRP A 7 7.133 2.691 10.095 1.00 0.00 C ATOM 0 H TRP A 7 3.606 2.698 4.906 1.00 0.00 H new ATOM 0 HA TRP A 7 2.673 0.788 5.473 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.226 1.953 8.201 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.921 0.288 7.747 1.00 0.00 H new ATOM 0 HD1 TRP A 7 4.109 -1.284 7.327 1.00 0.00 H new ATOM 0 HE1 TRP A 7 6.435 -1.210 8.434 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.070 3.573 8.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 8.071 0.760 9.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.938 4.491 10.209 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.960 3.104 10.653 1.00 0.00 H new ATOM 110 N GLY A 8 0.306 1.261 4.661 1.00 0.00 N ATOM 111 CA GLY A 8 -1.025 1.482 4.113 1.00 0.00 C ATOM 112 C GLY A 8 -1.146 0.604 2.879 1.00 0.00 C ATOM 113 O GLY A 8 -0.422 0.814 1.907 1.00 0.00 O ATOM 0 H GLY A 8 0.878 0.661 4.067 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.791 1.227 4.845 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.167 2.532 3.856 1.00 0.00 H new ATOM 117 N GLN A 9 -2.042 -0.391 2.936 1.00 0.00 N ATOM 118 CA GLN A 9 -2.252 -1.366 1.879 1.00 0.00 C ATOM 119 C GLN A 9 -2.586 -0.646 0.572 1.00 0.00 C ATOM 120 O GLN A 9 -3.686 -0.134 0.411 1.00 0.00 O ATOM 121 CB GLN A 9 -3.346 -2.353 2.292 1.00 0.00 C ATOM 122 CG GLN A 9 -3.451 -3.474 1.251 1.00 0.00 C ATOM 123 CD GLN A 9 -4.545 -4.497 1.583 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.219 -4.393 2.606 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.737 -5.499 0.721 1.00 0.00 N ATOM 0 H GLN A 9 -2.651 -0.536 3.741 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.340 -1.940 1.714 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.119 -2.774 3.272 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.301 -1.836 2.381 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.654 -3.037 0.273 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.492 -3.986 1.178 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.165 -5.564 -0.121 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.456 -6.199 0.905 1.00 0.00 H new ATOM 134 N CYS A 10 -1.613 -0.581 -0.337 1.00 0.00 N ATOM 135 CA CYS A 10 -1.680 0.180 -1.579 1.00 0.00 C ATOM 136 C CYS A 10 -2.212 -0.694 -2.720 1.00 0.00 C ATOM 137 O CYS A 10 -3.104 -0.271 -3.454 1.00 0.00 O ATOM 138 CB CYS A 10 -0.293 0.765 -1.909 1.00 0.00 C ATOM 139 SG CYS A 10 1.103 -0.393 -2.052 1.00 0.00 S ATOM 0 H CYS A 10 -0.728 -1.074 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.377 1.009 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.374 1.310 -2.850 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.045 1.495 -1.138 1.00 0.00 H new ATOM 144 N GLY A 11 -1.659 -1.909 -2.857 1.00 0.00 N ATOM 145 CA GLY A 11 -2.014 -2.881 -3.889 1.00 0.00 C ATOM 146 C GLY A 11 -2.884 -3.990 -3.292 1.00 0.00 C ATOM 147 O GLY A 11 -3.671 -3.750 -2.373 1.00 0.00 O ATOM 0 H GLY A 11 -0.930 -2.248 -2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.549 -2.384 -4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.110 -3.310 -4.321 1.00 0.00 H new ATOM 151 N GLY A 12 -2.704 -5.218 -3.798 1.00 0.00 N ATOM 152 CA GLY A 12 -3.242 -6.430 -3.203 1.00 0.00 C ATOM 153 C GLY A 12 -4.687 -6.692 -3.635 1.00 0.00 C ATOM 154 O GLY A 12 -5.511 -5.776 -3.661 1.00 0.00 O ATOM 0 H GLY A 12 -2.169 -5.390 -4.649 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.620 -7.279 -3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.198 -6.350 -2.117 1.00 0.00 H new ATOM 158 N ILE A 13 -4.989 -7.957 -3.965 1.00 0.00 N ATOM 159 CA ILE A 13 -6.297 -8.406 -4.435 1.00 0.00 C ATOM 160 C ILE A 13 -7.310 -8.285 -3.285 1.00 0.00 C ATOM 161 O ILE A 13 -7.087 -8.837 -2.206 1.00 0.00 O ATOM 162 CB ILE A 13 -6.201 -9.850 -4.986 1.00 0.00 C ATOM 163 CG1 ILE A 13 -5.222 -9.921 -6.181 1.00 0.00 C ATOM 164 CG2 ILE A 13 -7.588 -10.378 -5.400 1.00 0.00 C ATOM 165 CD1 ILE A 13 -4.893 -11.356 -6.615 1.00 0.00 C ATOM 0 H ILE A 13 -4.307 -8.713 -3.909 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.641 -7.777 -5.257 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.817 -10.484 -4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.652 -9.383 -7.026 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.297 -9.409 -5.915 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.491 -11.394 -5.783 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.250 -10.378 -4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.005 -9.736 -6.176 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.202 -11.332 -7.457 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.434 -11.891 -5.784 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.810 -11.865 -6.912 1.00 0.00 H new ATOM 177 N GLY A 14 -8.410 -7.554 -3.525 1.00 0.00 N ATOM 178 CA GLY A 14 -9.461 -7.318 -2.505 1.00 0.00 C ATOM 179 C GLY A 14 -9.612 -5.821 -2.209 1.00 0.00 C ATOM 180 O GLY A 14 -10.734 -5.317 -2.156 1.00 0.00 O ATOM 0 H GLY A 14 -8.601 -7.110 -4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.411 -7.721 -2.856 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.209 -7.850 -1.588 1.00 0.00 H new ATOM 184 N TYR A 15 -8.486 -5.121 -1.991 1.00 0.00 N ATOM 185 CA TYR A 15 -8.438 -3.728 -1.548 1.00 0.00 C ATOM 186 C TYR A 15 -9.126 -2.779 -2.540 1.00 0.00 C ATOM 187 O TYR A 15 -9.012 -2.954 -3.754 1.00 0.00 O ATOM 188 CB TYR A 15 -6.977 -3.305 -1.337 1.00 0.00 C ATOM 189 CG TYR A 15 -6.797 -2.002 -0.566 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.944 -1.990 0.842 1.00 0.00 C ATOM 191 CD2 TYR A 15 -6.480 -0.800 -1.242 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.766 -0.792 1.569 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.314 0.398 -0.514 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.485 0.410 0.887 1.00 0.00 C ATOM 195 OH TYR A 15 -6.338 1.574 1.585 1.00 0.00 O ATOM 0 H TYR A 15 -7.559 -5.526 -2.124 1.00 0.00 H new ATOM 0 HA TYR A 15 -8.984 -3.660 -0.607 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.455 -4.101 -0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.498 -3.205 -2.311 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.194 -2.902 1.363 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -6.365 -0.799 -2.316 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.845 -0.797 2.646 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.055 1.310 -1.032 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.147 2.307 0.963 1.00 0.00 H new ATOM 205 N SER A 16 -9.830 -1.772 -2.004 1.00 0.00 N ATOM 206 CA SER A 16 -10.524 -0.737 -2.755 1.00 0.00 C ATOM 207 C SER A 16 -10.254 0.616 -2.086 1.00 0.00 C ATOM 208 O SER A 16 -11.056 1.081 -1.275 1.00 0.00 O ATOM 209 CB SER A 16 -12.023 -1.072 -2.835 1.00 0.00 C ATOM 210 OG SER A 16 -12.238 -2.269 -3.556 1.00 0.00 O ATOM 0 H SER A 16 -9.930 -1.659 -0.995 1.00 0.00 H new ATOM 0 HA SER A 16 -10.158 -0.684 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.431 -1.171 -1.829 1.00 0.00 H new ATOM 0 HB3 SER A 16 -12.557 -0.253 -3.316 1.00 0.00 H new ATOM 0 HG SER A 16 -13.198 -2.461 -3.592 1.00 0.00 H new ATOM 216 N GLY A 17 -9.119 1.244 -2.428 1.00 0.00 N ATOM 217 CA GLY A 17 -8.723 2.541 -1.895 1.00 0.00 C ATOM 218 C GLY A 17 -7.384 3.028 -2.463 1.00 0.00 C ATOM 219 O GLY A 17 -6.840 2.450 -3.404 1.00 0.00 O ATOM 0 H GLY A 17 -8.448 0.855 -3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.497 3.274 -2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.651 2.477 -0.809 1.00 0.00 H new ATOM 223 N CYS A 18 -6.862 4.099 -1.850 1.00 0.00 N ATOM 224 CA CYS A 18 -5.622 4.789 -2.170 1.00 0.00 C ATOM 225 C CYS A 18 -4.405 3.870 -2.308 1.00 0.00 C ATOM 226 O CYS A 18 -4.083 3.122 -1.389 1.00 0.00 O ATOM 227 CB CYS A 18 -5.400 5.981 -1.211 1.00 0.00 C ATOM 228 SG CYS A 18 -5.972 5.935 0.508 1.00 0.00 S ATOM 0 H CYS A 18 -7.338 4.532 -1.059 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.737 5.195 -3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.327 6.168 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.863 6.851 -1.676 1.00 0.00 H new ATOM 233 N LYS A 19 -3.734 3.953 -3.470 1.00 0.00 N ATOM 234 CA LYS A 19 -2.474 3.279 -3.765 1.00 0.00 C ATOM 235 C LYS A 19 -1.301 4.215 -3.436 1.00 0.00 C ATOM 236 O LYS A 19 -0.342 3.808 -2.783 1.00 0.00 O ATOM 237 CB LYS A 19 -2.404 2.834 -5.239 1.00 0.00 C ATOM 238 CG LYS A 19 -3.612 2.034 -5.752 1.00 0.00 C ATOM 239 CD LYS A 19 -4.228 2.775 -6.951 1.00 0.00 C ATOM 240 CE LYS A 19 -4.960 4.091 -6.635 1.00 0.00 C ATOM 241 NZ LYS A 19 -6.156 3.887 -5.803 1.00 0.00 N ATOM 0 H LYS A 19 -4.073 4.513 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.411 2.383 -3.147 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.288 3.721 -5.862 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.507 2.230 -5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.302 1.032 -6.047 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.352 1.919 -4.960 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.434 2.988 -7.666 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.930 2.103 -7.445 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.277 4.769 -6.123 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.249 4.575 -7.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.554 4.810 -5.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.865 3.347 -6.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.896 3.359 -4.945 1.00 0.00 H new ATOM 255 N THR A 20 -1.385 5.466 -3.917 1.00 0.00 N ATOM 256 CA THR A 20 -0.333 6.475 -3.897 1.00 0.00 C ATOM 257 C THR A 20 0.114 6.778 -2.459 1.00 0.00 C ATOM 258 O THR A 20 -0.562 7.516 -1.748 1.00 0.00 O ATOM 259 CB THR A 20 -0.839 7.744 -4.622 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.188 7.433 -5.959 1.00 0.00 O ATOM 261 CG2 THR A 20 0.205 8.872 -4.645 1.00 0.00 C ATOM 0 H THR A 20 -2.240 5.812 -4.353 1.00 0.00 H new ATOM 0 HA THR A 20 0.544 6.098 -4.422 1.00 0.00 H new ATOM 0 HB THR A 20 -1.707 8.094 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.509 8.242 -6.410 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.205 9.737 -5.166 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.461 9.152 -3.623 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.101 8.528 -5.162 1.00 0.00 H new ATOM 269 N CYS A 21 1.276 6.236 -2.063 1.00 0.00 N ATOM 270 CA CYS A 21 2.017 6.547 -0.839 1.00 0.00 C ATOM 271 C CYS A 21 2.265 8.056 -0.644 1.00 0.00 C ATOM 272 O CYS A 21 2.126 8.845 -1.579 1.00 0.00 O ATOM 273 CB CYS A 21 3.375 5.848 -0.943 1.00 0.00 C ATOM 274 SG CYS A 21 3.381 4.083 -0.667 1.00 0.00 S ATOM 0 H CYS A 21 1.748 5.527 -2.625 1.00 0.00 H new ATOM 0 HA CYS A 21 1.425 6.208 0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.784 6.040 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.053 6.309 -0.224 1.00 0.00 H new ATOM 279 N THR A 22 2.704 8.440 0.566 1.00 0.00 N ATOM 280 CA THR A 22 3.219 9.775 0.864 1.00 0.00 C ATOM 281 C THR A 22 4.723 9.833 0.534 1.00 0.00 C ATOM 282 O THR A 22 5.329 8.845 0.116 1.00 0.00 O ATOM 283 CB THR A 22 2.885 10.149 2.326 1.00 0.00 C ATOM 284 OG1 THR A 22 3.192 11.508 2.573 1.00 0.00 O ATOM 285 CG2 THR A 22 3.604 9.270 3.359 1.00 0.00 C ATOM 0 H THR A 22 2.709 7.817 1.374 1.00 0.00 H new ATOM 0 HA THR A 22 2.736 10.526 0.239 1.00 0.00 H new ATOM 0 HB THR A 22 1.815 9.976 2.443 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.973 11.729 3.502 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.325 9.587 4.364 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.317 8.229 3.214 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.682 9.370 3.234 1.00 0.00 H new ATOM 293 N SER A 23 5.324 11.015 0.716 1.00 0.00 N ATOM 294 CA SER A 23 6.743 11.263 0.469 1.00 0.00 C ATOM 295 C SER A 23 7.630 10.375 1.360 1.00 0.00 C ATOM 296 O SER A 23 7.346 10.200 2.545 1.00 0.00 O ATOM 297 CB SER A 23 7.048 12.755 0.671 1.00 0.00 C ATOM 298 OG SER A 23 8.391 13.044 0.341 1.00 0.00 O ATOM 0 H SER A 23 4.824 11.841 1.046 1.00 0.00 H new ATOM 0 HA SER A 23 6.973 10.999 -0.563 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.380 13.354 0.052 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.856 13.032 1.707 1.00 0.00 H new ATOM 0 HG SER A 23 8.563 13.999 0.475 1.00 0.00 H new ATOM 304 N GLY A 24 8.690 9.803 0.767 1.00 0.00 N ATOM 305 CA GLY A 24 9.603 8.864 1.413 1.00 0.00 C ATOM 306 C GLY A 24 9.217 7.396 1.191 1.00 0.00 C ATOM 307 O GLY A 24 10.095 6.536 1.110 1.00 0.00 O ATOM 0 H GLY A 24 8.937 9.991 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.612 9.029 1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.627 9.069 2.483 1.00 0.00 H new ATOM 311 N THR A 25 7.911 7.115 1.107 1.00 0.00 N ATOM 312 CA THR A 25 7.332 5.778 0.971 1.00 0.00 C ATOM 313 C THR A 25 6.917 5.500 -0.482 1.00 0.00 C ATOM 314 O THR A 25 6.481 6.400 -1.200 1.00 0.00 O ATOM 315 CB THR A 25 6.171 5.591 1.953 1.00 0.00 C ATOM 316 OG1 THR A 25 5.223 6.637 1.872 1.00 0.00 O ATOM 317 CG2 THR A 25 6.695 5.573 3.388 1.00 0.00 C ATOM 0 H THR A 25 7.201 7.846 1.133 1.00 0.00 H new ATOM 0 HA THR A 25 8.094 5.042 1.226 1.00 0.00 H new ATOM 0 HB THR A 25 5.694 4.648 1.686 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.409 7.187 1.082 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.862 5.440 4.078 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.400 4.751 3.508 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.197 6.516 3.604 1.00 0.00 H new ATOM 325 N THR A 26 7.081 4.237 -0.900 1.00 0.00 N ATOM 326 CA THR A 26 6.764 3.686 -2.217 1.00 0.00 C ATOM 327 C THR A 26 5.880 2.439 -2.056 1.00 0.00 C ATOM 328 O THR A 26 6.050 1.678 -1.103 1.00 0.00 O ATOM 329 CB THR A 26 8.064 3.339 -2.972 1.00 0.00 C ATOM 330 OG1 THR A 26 8.818 2.363 -2.273 1.00 0.00 O ATOM 331 CG2 THR A 26 8.935 4.579 -3.223 1.00 0.00 C ATOM 0 H THR A 26 7.467 3.526 -0.279 1.00 0.00 H new ATOM 0 HA THR A 26 6.218 4.429 -2.798 1.00 0.00 H new ATOM 0 HB THR A 26 7.762 2.934 -3.938 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.636 2.161 -2.774 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.839 4.287 -3.757 1.00 0.00 H new ATOM 0 HG22 THR A 26 8.378 5.300 -3.821 1.00 0.00 H new ATOM 0 HG23 THR A 26 9.207 5.032 -2.269 1.00 0.00 H new ATOM 339 N CYS A 27 4.945 2.214 -2.994 1.00 0.00 N ATOM 340 CA CYS A 27 4.065 1.048 -2.969 1.00 0.00 C ATOM 341 C CYS A 27 4.880 -0.225 -3.247 1.00 0.00 C ATOM 342 O CYS A 27 5.515 -0.344 -4.295 1.00 0.00 O ATOM 343 CB CYS A 27 2.887 1.219 -3.940 1.00 0.00 C ATOM 344 SG CYS A 27 1.732 -0.188 -3.986 1.00 0.00 S ATOM 0 H CYS A 27 4.783 2.837 -3.786 1.00 0.00 H new ATOM 0 HA CYS A 27 3.627 0.951 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.334 2.117 -3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.281 1.382 -4.943 1.00 0.00 H new ATOM 349 N GLN A 28 4.872 -1.148 -2.276 1.00 0.00 N ATOM 350 CA GLN A 28 5.659 -2.376 -2.221 1.00 0.00 C ATOM 351 C GLN A 28 4.750 -3.597 -2.012 1.00 0.00 C ATOM 352 O GLN A 28 3.552 -3.468 -1.761 1.00 0.00 O ATOM 353 CB GLN A 28 6.720 -2.237 -1.105 1.00 0.00 C ATOM 354 CG GLN A 28 7.972 -1.525 -1.641 1.00 0.00 C ATOM 355 CD GLN A 28 9.035 -1.298 -0.556 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.391 -2.235 0.156 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.559 -0.072 -0.407 1.00 0.00 N ATOM 0 H GLN A 28 4.274 -1.045 -1.456 1.00 0.00 H new ATOM 0 HA GLN A 28 6.173 -2.534 -3.169 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.305 -1.676 -0.268 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.989 -3.223 -0.725 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.404 -2.116 -2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.684 -0.564 -2.068 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.249 0.691 -1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.267 0.097 0.308 1.00 0.00 H new ATOM 366 N TYR A 29 5.346 -4.790 -2.141 1.00 0.00 N ATOM 367 CA TYR A 29 4.703 -6.096 -2.029 1.00 0.00 C ATOM 368 C TYR A 29 5.171 -6.787 -0.740 1.00 0.00 C ATOM 369 O TYR A 29 6.368 -6.801 -0.450 1.00 0.00 O ATOM 370 CB TYR A 29 5.069 -6.929 -3.272 1.00 0.00 C ATOM 371 CG TYR A 29 4.499 -8.340 -3.305 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.185 -9.395 -2.660 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.322 -8.620 -4.036 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.692 -10.714 -2.732 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.845 -9.944 -4.133 1.00 0.00 C ATOM 376 CZ TYR A 29 3.527 -10.992 -3.477 1.00 0.00 C ATOM 377 OH TYR A 29 3.074 -12.276 -3.563 1.00 0.00 O ATOM 0 H TYR A 29 6.344 -4.869 -2.337 1.00 0.00 H new ATOM 0 HA TYR A 29 3.619 -5.990 -1.980 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.726 -6.396 -4.159 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.155 -6.993 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.091 -9.189 -2.109 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.786 -7.818 -4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.206 -11.512 -2.217 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.957 -10.156 -4.710 1.00 0.00 H new ATOM 0 HH TYR A 29 2.334 -12.319 -4.204 1.00 0.00 H new ATOM 387 N SER A 30 4.231 -7.396 0.000 1.00 0.00 N ATOM 388 CA SER A 30 4.500 -8.285 1.127 1.00 0.00 C ATOM 389 C SER A 30 3.920 -9.665 0.788 1.00 0.00 C ATOM 390 O SER A 30 4.670 -10.586 0.467 1.00 0.00 O ATOM 391 CB SER A 30 3.935 -7.674 2.423 1.00 0.00 C ATOM 392 OG SER A 30 4.170 -8.525 3.526 1.00 0.00 O ATOM 0 H SER A 30 3.234 -7.276 -0.180 1.00 0.00 H new ATOM 0 HA SER A 30 5.569 -8.407 1.301 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.396 -6.703 2.603 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.864 -7.503 2.312 1.00 0.00 H new ATOM 0 HG SER A 30 3.804 -8.116 4.338 1.00 0.00 H new ATOM 398 N ASN A 31 2.586 -9.793 0.848 1.00 0.00 N ATOM 399 CA ASN A 31 1.808 -10.949 0.407 1.00 0.00 C ATOM 400 C ASN A 31 1.142 -10.667 -0.951 1.00 0.00 C ATOM 401 O ASN A 31 1.084 -9.527 -1.417 1.00 0.00 O ATOM 402 CB ASN A 31 0.778 -11.299 1.502 1.00 0.00 C ATOM 403 CG ASN A 31 0.026 -12.616 1.256 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.601 -13.585 0.763 1.00 0.00 O ATOM 405 ND2 ASN A 31 -1.265 -12.661 1.597 1.00 0.00 N ATOM 0 H ASN A 31 1.995 -9.052 1.226 1.00 0.00 H new ATOM 0 HA ASN A 31 2.461 -11.809 0.259 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.290 -11.359 2.462 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.054 -10.488 1.578 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.802 -13.516 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.714 -11.840 2.004 1.00 0.00 H new ATOM 412 N ASP A 32 0.610 -11.732 -1.564 1.00 0.00 N ATOM 413 CA ASP A 32 -0.247 -11.708 -2.745 1.00 0.00 C ATOM 414 C ASP A 32 -1.453 -10.781 -2.534 1.00 0.00 C ATOM 415 O ASP A 32 -1.694 -9.884 -3.342 1.00 0.00 O ATOM 416 CB ASP A 32 -0.713 -13.142 -3.051 1.00 0.00 C ATOM 417 CG ASP A 32 0.450 -14.065 -3.423 1.00 0.00 C ATOM 418 OD1 ASP A 32 0.897 -14.846 -2.585 1.00 0.00 O ATOM 419 OD2 ASP A 32 0.926 -13.943 -4.695 1.00 0.00 O ATOM 0 H ASP A 32 0.777 -12.680 -1.228 1.00 0.00 H new ATOM 0 HA ASP A 32 0.320 -11.318 -3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.231 -13.547 -2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.433 -13.121 -3.869 1.00 0.00 H new ATOM 425 N TYR A 33 -2.201 -11.009 -1.446 1.00 0.00 N ATOM 426 CA TYR A 33 -3.419 -10.283 -1.099 1.00 0.00 C ATOM 427 C TYR A 33 -3.135 -8.941 -0.404 1.00 0.00 C ATOM 428 O TYR A 33 -3.968 -8.043 -0.512 1.00 0.00 O ATOM 429 CB TYR A 33 -4.335 -11.181 -0.247 1.00 0.00 C ATOM 430 CG TYR A 33 -4.785 -12.449 -0.959 1.00 0.00 C ATOM 431 CD1 TYR A 33 -5.894 -12.409 -1.834 1.00 0.00 C ATOM 432 CD2 TYR A 33 -4.024 -13.637 -0.853 1.00 0.00 C ATOM 433 CE1 TYR A 33 -6.227 -13.536 -2.613 1.00 0.00 C ATOM 434 CE2 TYR A 33 -4.358 -14.766 -1.630 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.455 -14.715 -2.517 1.00 0.00 C ATOM 436 OH TYR A 33 -5.767 -15.805 -3.278 1.00 0.00 O ATOM 0 H TYR A 33 -1.962 -11.729 -0.764 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.932 -10.032 -2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.810 -11.456 0.668 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.215 -10.610 0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -6.489 -11.511 -1.906 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.185 -13.680 -0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.073 -13.498 -3.283 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.774 -15.670 -1.546 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.134 -16.528 -3.088 1.00 0.00 H new ATOM 446 N TYR A 34 -2.015 -8.811 0.334 1.00 0.00 N ATOM 447 CA TYR A 34 -1.618 -7.607 1.068 1.00 0.00 C ATOM 448 C TYR A 34 -0.318 -7.019 0.489 1.00 0.00 C ATOM 449 O TYR A 34 0.759 -7.549 0.751 1.00 0.00 O ATOM 450 CB TYR A 34 -1.494 -7.945 2.569 1.00 0.00 C ATOM 451 CG TYR A 34 -1.449 -6.727 3.477 1.00 0.00 C ATOM 452 CD1 TYR A 34 -2.654 -6.137 3.922 1.00 0.00 C ATOM 453 CD2 TYR A 34 -0.211 -6.188 3.893 1.00 0.00 C ATOM 454 CE1 TYR A 34 -2.622 -5.013 4.773 1.00 0.00 C ATOM 455 CE2 TYR A 34 -0.181 -5.076 4.759 1.00 0.00 C ATOM 456 CZ TYR A 34 -1.385 -4.471 5.179 1.00 0.00 C ATOM 457 OH TYR A 34 -1.358 -3.365 5.980 1.00 0.00 O ATOM 0 H TYR A 34 -1.343 -9.571 0.435 1.00 0.00 H new ATOM 0 HA TYR A 34 -2.382 -6.837 0.957 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.337 -8.571 2.860 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.590 -8.534 2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.602 -6.548 3.609 1.00 0.00 H new ATOM 0 HD2 TYR A 34 0.713 -6.628 3.547 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.545 -4.567 5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.766 -4.686 5.102 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.556 -3.389 6.543 1.00 0.00 H new ATOM 467 N SER A 35 -0.414 -5.916 -0.269 1.00 0.00 N ATOM 468 CA SER A 35 0.709 -5.161 -0.837 1.00 0.00 C ATOM 469 C SER A 35 0.721 -3.766 -0.197 1.00 0.00 C ATOM 470 O SER A 35 -0.241 -3.020 -0.369 1.00 0.00 O ATOM 471 CB SER A 35 0.536 -5.081 -2.362 1.00 0.00 C ATOM 472 OG SER A 35 0.733 -6.349 -2.954 1.00 0.00 O ATOM 0 H SER A 35 -1.317 -5.510 -0.512 1.00 0.00 H new ATOM 0 HA SER A 35 1.661 -5.650 -0.631 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.462 -4.714 -2.601 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.247 -4.366 -2.777 1.00 0.00 H new ATOM 0 HG SER A 35 0.617 -6.278 -3.925 1.00 0.00 H new ATOM 478 N GLN A 36 1.781 -3.434 0.562 1.00 0.00 N ATOM 479 CA GLN A 36 1.829 -2.318 1.511 1.00 0.00 C ATOM 480 C GLN A 36 2.713 -1.150 1.047 1.00 0.00 C ATOM 481 O GLN A 36 3.724 -1.353 0.378 1.00 0.00 O ATOM 482 CB GLN A 36 2.306 -2.862 2.868 1.00 0.00 C ATOM 483 CG GLN A 36 2.117 -1.848 4.009 1.00 0.00 C ATOM 484 CD GLN A 36 2.353 -2.462 5.391 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.145 -3.391 5.542 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.659 -1.950 6.410 1.00 0.00 N ATOM 0 H GLN A 36 2.656 -3.957 0.527 1.00 0.00 H new ATOM 0 HA GLN A 36 0.825 -1.900 1.590 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.758 -3.774 3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.360 -3.132 2.797 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.803 -1.013 3.865 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.107 -1.441 3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 36 1.010 -1.179 6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.777 -2.329 7.349 1.00 0.00 H new ATOM 495 N CYS A 37 2.343 0.074 1.462 1.00 0.00 N ATOM 496 CA CYS A 37 3.110 1.306 1.299 1.00 0.00 C ATOM 497 C CYS A 37 4.283 1.336 2.292 1.00 0.00 C ATOM 498 O CYS A 37 4.050 1.233 3.491 1.00 0.00 O ATOM 499 CB CYS A 37 2.186 2.514 1.513 1.00 0.00 C ATOM 500 SG CYS A 37 3.030 4.075 1.330 1.00 0.00 S ATOM 0 H CYS A 37 1.457 0.231 1.943 1.00 0.00 H new ATOM 0 HA CYS A 37 3.519 1.348 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.363 2.466 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.748 2.458 2.510 1.00 0.00 H new ATOM 505 N LEU A 38 5.529 1.470 1.806 1.00 0.00 N ATOM 506 CA LEU A 38 6.756 1.245 2.581 1.00 0.00 C ATOM 507 C LEU A 38 7.910 2.112 2.060 1.00 0.00 C ATOM 508 O LEU A 38 8.640 2.663 2.913 1.00 0.00 O ATOM 509 CB LEU A 38 7.163 -0.245 2.539 1.00 0.00 C ATOM 510 CG LEU A 38 6.174 -1.221 3.207 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.671 -2.664 3.023 1.00 0.00 C ATOM 512 CD2 LEU A 38 5.995 -0.937 4.711 1.00 0.00 C ATOM 513 OXT LEU A 38 8.079 2.178 0.824 1.00 0.00 O ATOM 0 H LEU A 38 5.712 1.744 0.841 1.00 0.00 H new ATOM 0 HA LEU A 38 6.548 1.529 3.613 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.290 -0.540 1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.134 -0.352 3.022 1.00 0.00 H new ATOM 0 HG LEU A 38 5.206 -1.083 2.725 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.971 -3.353 3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.742 -2.892 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.653 -2.772 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.289 -1.651 5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.956 -1.033 5.216 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.613 0.075 4.847 1.00 0.00 H new