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 -140:sc= 0.0602 USER MOD Set 1.2: A 36 GLN : amide:sc= -0.068 X(o=-0.0078,f=-0.24) USER MOD Set 2.1: A 26 THR OG1 : rot 180:sc= 0.0402 USER MOD Set 2.2: A 28 GLN : amide:sc= -0.501 X(o=-0.46,f=-0.48) USER MOD Set 3.1: A 4 GLN : amide:sc= -0.0276 K(o=0.53,f=-1.7!) USER MOD Set 3.2: A 15 TYR OH : rot -35:sc= 0.56 USER MOD Single : A 3 THR OG1 : rot 42:sc= 0.471 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.445 USER MOD Single : A 6 HIS : no HD1:sc= -1.45 X(o=-1.5,f=-1.5) USER MOD Single : A 9 GLN : amide:sc= -0.114 K(o=-0.11,f=-3.8!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= 0.653 (180deg=0.401) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0681 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -9:sc= 0.901 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.182 K(o=-0.18,f=-1.9) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -110:sc= 0.909 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -6.176 9.143 -2.805 1.00 0.00 N ATOM 15 CA CYS A 2 -5.697 9.781 -1.581 1.00 0.00 C ATOM 16 C CYS A 2 -4.165 9.688 -1.443 1.00 0.00 C ATOM 17 O CYS A 2 -3.544 8.748 -1.941 1.00 0.00 O ATOM 18 CB CYS A 2 -6.426 9.202 -0.341 1.00 0.00 C ATOM 19 SG CYS A 2 -5.629 7.860 0.611 1.00 0.00 S ATOM 0 HA CYS A 2 -5.936 10.843 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.612 10.027 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.399 8.838 -0.672 1.00 0.00 H new ATOM 24 N THR A 3 -3.569 10.645 -0.717 1.00 0.00 N ATOM 25 CA THR A 3 -2.191 10.585 -0.241 1.00 0.00 C ATOM 26 C THR A 3 -2.183 9.669 0.989 1.00 0.00 C ATOM 27 O THR A 3 -2.421 10.103 2.116 1.00 0.00 O ATOM 28 CB THR A 3 -1.630 11.990 0.046 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.420 12.683 0.994 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.520 12.829 -1.235 1.00 0.00 C ATOM 0 H THR A 3 -4.049 11.501 -0.441 1.00 0.00 H new ATOM 0 HA THR A 3 -1.529 10.175 -1.004 1.00 0.00 H new ATOM 0 HB THR A 3 -0.631 11.845 0.458 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.673 12.073 1.718 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.120 13.814 -0.992 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.854 12.331 -1.940 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.507 12.939 -1.684 1.00 0.00 H new ATOM 38 N GLN A 4 -1.968 8.378 0.726 1.00 0.00 N ATOM 39 CA GLN A 4 -2.154 7.264 1.648 1.00 0.00 C ATOM 40 C GLN A 4 -0.891 7.111 2.510 1.00 0.00 C ATOM 41 O GLN A 4 0.215 7.192 1.979 1.00 0.00 O ATOM 42 CB GLN A 4 -2.528 6.018 0.821 1.00 0.00 C ATOM 43 CG GLN A 4 -2.259 4.625 1.343 1.00 0.00 C ATOM 44 CD GLN A 4 -3.196 4.200 2.467 1.00 0.00 C ATOM 45 OE1 GLN A 4 -3.236 4.814 3.531 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.965 3.142 2.206 1.00 0.00 N ATOM 0 H GLN A 4 -1.641 8.068 -0.189 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.971 7.430 2.350 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.597 6.081 0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.014 6.105 -0.136 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.347 3.915 0.521 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.230 4.573 1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.892 2.668 1.306 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.626 2.807 2.907 1.00 0.00 H new ATOM 55 N THR A 5 -1.033 6.936 3.837 1.00 0.00 N ATOM 56 CA THR A 5 0.076 7.014 4.782 1.00 0.00 C ATOM 57 C THR A 5 1.101 5.899 4.591 1.00 0.00 C ATOM 58 O THR A 5 0.917 4.941 3.838 1.00 0.00 O ATOM 59 CB THR A 5 -0.445 7.078 6.239 1.00 0.00 C ATOM 60 OG1 THR A 5 0.576 7.162 7.217 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.394 5.929 6.616 1.00 0.00 C ATOM 0 H THR A 5 -1.931 6.735 4.278 1.00 0.00 H new ATOM 0 HA THR A 5 0.607 7.942 4.572 1.00 0.00 H new ATOM 0 HB THR A 5 -1.008 8.011 6.245 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.172 7.200 8.109 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.714 6.046 7.651 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.266 5.948 5.962 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.876 4.977 6.502 1.00 0.00 H new ATOM 69 N HIS A 6 2.182 6.061 5.353 1.00 0.00 N ATOM 70 CA HIS A 6 3.194 5.047 5.594 1.00 0.00 C ATOM 71 C HIS A 6 2.524 3.857 6.281 1.00 0.00 C ATOM 72 O HIS A 6 1.777 4.039 7.243 1.00 0.00 O ATOM 73 CB HIS A 6 4.337 5.644 6.434 1.00 0.00 C ATOM 74 CG HIS A 6 5.508 4.722 6.715 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.519 5.066 7.601 1.00 0.00 N ATOM 76 CD2 HIS A 6 5.887 3.500 6.207 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.416 4.064 7.599 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.085 3.073 6.771 1.00 0.00 N ATOM 0 H HIS A 6 2.379 6.938 5.835 1.00 0.00 H new ATOM 0 HA HIS A 6 3.636 4.701 4.660 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.713 6.530 5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 6 3.925 5.977 7.387 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.328 2.946 5.468 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.310 4.062 8.204 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.591 2.206 6.593 1.00 0.00 H new ATOM 86 N TRP A 7 2.744 2.663 5.715 1.00 0.00 N ATOM 87 CA TRP A 7 2.004 1.433 6.023 1.00 0.00 C ATOM 88 C TRP A 7 0.534 1.614 5.598 1.00 0.00 C ATOM 89 O TRP A 7 -0.255 2.211 6.330 1.00 0.00 O ATOM 90 CB TRP A 7 2.138 0.985 7.495 1.00 0.00 C ATOM 91 CG TRP A 7 3.510 0.652 8.019 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.125 -0.554 7.975 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.397 1.503 8.796 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.318 -0.509 8.670 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.540 0.746 9.196 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.326 2.841 9.231 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.568 1.301 9.984 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.327 3.404 10.052 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.454 2.637 10.420 1.00 0.00 C ATOM 0 H TRP A 7 3.465 2.523 5.007 1.00 0.00 H new ATOM 0 HA TRP A 7 2.449 0.619 5.451 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.726 1.776 8.122 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.507 0.107 7.634 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.738 -1.426 7.469 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.952 -1.301 8.780 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.487 3.450 8.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.432 0.711 10.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.231 4.422 10.399 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.228 3.073 11.035 1.00 0.00 H new ATOM 110 N GLY A 8 0.177 1.132 4.400 1.00 0.00 N ATOM 111 CA GLY A 8 -1.080 1.415 3.725 1.00 0.00 C ATOM 112 C GLY A 8 -1.205 0.465 2.542 1.00 0.00 C ATOM 113 O GLY A 8 -0.419 0.557 1.599 1.00 0.00 O ATOM 0 H GLY A 8 0.783 0.513 3.862 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.918 1.283 4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.105 2.451 3.386 1.00 0.00 H new ATOM 117 N GLN A 9 -2.175 -0.457 2.603 1.00 0.00 N ATOM 118 CA GLN A 9 -2.362 -1.495 1.597 1.00 0.00 C ATOM 119 C GLN A 9 -2.717 -0.840 0.260 1.00 0.00 C ATOM 120 O GLN A 9 -3.814 -0.308 0.101 1.00 0.00 O ATOM 121 CB GLN A 9 -3.431 -2.506 2.043 1.00 0.00 C ATOM 122 CG GLN A 9 -3.487 -3.692 1.068 1.00 0.00 C ATOM 123 CD GLN A 9 -4.540 -4.723 1.486 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.692 -4.650 1.068 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.150 -5.698 2.307 1.00 0.00 N ATOM 0 H GLN A 9 -2.855 -0.498 3.362 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.435 -2.055 1.473 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.206 -2.863 3.048 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.405 -2.019 2.089 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.713 -3.328 0.066 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.509 -4.170 1.021 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.185 -5.731 2.637 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.816 -6.411 2.605 1.00 0.00 H new ATOM 134 N CYS A 10 -1.771 -0.884 -0.684 1.00 0.00 N ATOM 135 CA CYS A 10 -1.923 -0.392 -2.045 1.00 0.00 C ATOM 136 C CYS A 10 -2.475 -1.524 -2.923 1.00 0.00 C ATOM 137 O CYS A 10 -3.502 -1.346 -3.579 1.00 0.00 O ATOM 138 CB CYS A 10 -0.581 0.170 -2.563 1.00 0.00 C ATOM 139 SG CYS A 10 0.910 -0.870 -2.445 1.00 0.00 S ATOM 0 H CYS A 10 -0.847 -1.279 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.635 0.433 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.717 0.434 -3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.381 1.096 -2.024 1.00 0.00 H new ATOM 144 N GLY A 11 -1.815 -2.694 -2.897 1.00 0.00 N ATOM 145 CA GLY A 11 -2.248 -3.919 -3.561 1.00 0.00 C ATOM 146 C GLY A 11 -2.726 -4.932 -2.514 1.00 0.00 C ATOM 147 O GLY A 11 -2.074 -5.149 -1.494 1.00 0.00 O ATOM 0 H GLY A 11 -0.935 -2.809 -2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.053 -3.699 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.426 -4.340 -4.140 1.00 0.00 H new ATOM 151 N GLY A 12 -3.882 -5.544 -2.779 1.00 0.00 N ATOM 152 CA GLY A 12 -4.540 -6.509 -1.917 1.00 0.00 C ATOM 153 C GLY A 12 -5.970 -6.726 -2.417 1.00 0.00 C ATOM 154 O GLY A 12 -6.674 -5.754 -2.693 1.00 0.00 O ATOM 0 H GLY A 12 -4.402 -5.368 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.993 -7.452 -1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.551 -6.150 -0.888 1.00 0.00 H new ATOM 158 N ILE A 13 -6.382 -7.997 -2.559 1.00 0.00 N ATOM 159 CA ILE A 13 -7.648 -8.401 -3.170 1.00 0.00 C ATOM 160 C ILE A 13 -8.775 -8.202 -2.141 1.00 0.00 C ATOM 161 O ILE A 13 -9.240 -9.150 -1.508 1.00 0.00 O ATOM 162 CB ILE A 13 -7.544 -9.839 -3.744 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.372 -9.950 -4.751 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.859 -10.246 -4.440 1.00 0.00 C ATOM 165 CD1 ILE A 13 -6.096 -11.381 -5.231 1.00 0.00 C ATOM 0 H ILE A 13 -5.824 -8.790 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.888 -7.776 -4.030 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.358 -10.514 -2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.589 -9.323 -5.616 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.469 -9.553 -4.287 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.764 -11.257 -4.835 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.677 -10.213 -3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.067 -9.555 -5.257 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.262 -11.375 -5.933 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.846 -12.010 -4.376 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.983 -11.776 -5.725 1.00 0.00 H new ATOM 177 N GLY A 14 -9.167 -6.933 -1.959 1.00 0.00 N ATOM 178 CA GLY A 14 -10.101 -6.499 -0.890 1.00 0.00 C ATOM 179 C GLY A 14 -10.202 -4.971 -0.940 1.00 0.00 C ATOM 180 O GLY A 14 -11.281 -4.420 -1.151 1.00 0.00 O ATOM 0 H GLY A 14 -8.846 -6.166 -2.550 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.082 -6.951 -1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.741 -6.825 0.086 1.00 0.00 H new ATOM 184 N TYR A 15 -9.052 -4.301 -0.758 1.00 0.00 N ATOM 185 CA TYR A 15 -8.876 -2.854 -0.818 1.00 0.00 C ATOM 186 C TYR A 15 -8.892 -2.385 -2.280 1.00 0.00 C ATOM 187 O TYR A 15 -8.182 -2.943 -3.118 1.00 0.00 O ATOM 188 CB TYR A 15 -7.543 -2.505 -0.133 1.00 0.00 C ATOM 189 CG TYR A 15 -7.179 -1.029 -0.061 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.640 -0.375 -1.194 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.241 -0.344 1.175 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.231 0.971 -1.107 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.809 0.996 1.268 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.354 1.667 0.113 1.00 0.00 C ATOM 195 OH TYR A 15 -6.028 2.988 0.172 1.00 0.00 O ATOM 0 H TYR A 15 -8.178 -4.787 -0.555 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.690 -2.345 -0.302 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.569 -2.899 0.883 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.743 -3.028 -0.658 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.542 -0.909 -2.128 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.621 -0.849 2.051 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.824 1.469 -1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.827 1.506 2.220 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.274 3.166 -0.428 1.00 0.00 H new ATOM 205 N SER A 16 -9.693 -1.350 -2.570 1.00 0.00 N ATOM 206 CA SER A 16 -9.787 -0.691 -3.865 1.00 0.00 C ATOM 207 C SER A 16 -9.831 0.826 -3.637 1.00 0.00 C ATOM 208 O SER A 16 -10.911 1.397 -3.484 1.00 0.00 O ATOM 209 CB SER A 16 -11.024 -1.206 -4.620 1.00 0.00 C ATOM 210 OG SER A 16 -10.900 -2.583 -4.914 1.00 0.00 O ATOM 0 H SER A 16 -10.316 -0.938 -1.875 1.00 0.00 H new ATOM 0 HA SER A 16 -8.919 -0.918 -4.483 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.918 -1.038 -4.019 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.151 -0.643 -5.545 1.00 0.00 H new ATOM 0 HG SER A 16 -11.699 -2.889 -5.393 1.00 0.00 H new ATOM 216 N GLY A 17 -8.658 1.477 -3.607 1.00 0.00 N ATOM 217 CA GLY A 17 -8.539 2.916 -3.399 1.00 0.00 C ATOM 218 C GLY A 17 -7.108 3.397 -3.651 1.00 0.00 C ATOM 219 O GLY A 17 -6.503 3.042 -4.660 1.00 0.00 O ATOM 0 H GLY A 17 -7.760 1.008 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.224 3.440 -4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.834 3.164 -2.379 1.00 0.00 H new ATOM 223 N CYS A 18 -6.580 4.221 -2.735 1.00 0.00 N ATOM 224 CA CYS A 18 -5.256 4.809 -2.756 1.00 0.00 C ATOM 225 C CYS A 18 -4.086 3.818 -2.693 1.00 0.00 C ATOM 226 O CYS A 18 -3.757 3.298 -1.629 1.00 0.00 O ATOM 227 CB CYS A 18 -5.155 5.981 -1.758 1.00 0.00 C ATOM 228 SG CYS A 18 -6.148 6.065 -0.235 1.00 0.00 S ATOM 0 H CYS A 18 -7.110 4.506 -1.911 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.134 5.225 -3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.111 6.039 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.373 6.888 -2.321 1.00 0.00 H new ATOM 233 N LYS A 19 -3.416 3.647 -3.845 1.00 0.00 N ATOM 234 CA LYS A 19 -2.071 3.097 -3.969 1.00 0.00 C ATOM 235 C LYS A 19 -0.988 4.141 -3.651 1.00 0.00 C ATOM 236 O LYS A 19 0.091 3.755 -3.204 1.00 0.00 O ATOM 237 CB LYS A 19 -1.840 2.507 -5.376 1.00 0.00 C ATOM 238 CG LYS A 19 -2.768 1.332 -5.696 1.00 0.00 C ATOM 239 CD LYS A 19 -3.959 1.814 -6.533 1.00 0.00 C ATOM 240 CE LYS A 19 -4.987 0.703 -6.725 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.635 0.318 -5.457 1.00 0.00 N ATOM 0 H LYS A 19 -3.820 3.901 -4.747 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.990 2.297 -3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.986 3.290 -6.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.804 2.177 -5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.219 0.563 -6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.124 0.877 -4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.429 2.667 -6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.607 2.159 -7.505 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.747 1.032 -7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.500 -0.169 -7.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.448 -0.299 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.953 -0.191 -4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.961 1.172 -4.961 1.00 0.00 H new ATOM 255 N THR A 20 -1.252 5.435 -3.906 1.00 0.00 N ATOM 256 CA THR A 20 -0.298 6.538 -3.790 1.00 0.00 C ATOM 257 C THR A 20 0.170 6.722 -2.335 1.00 0.00 C ATOM 258 O THR A 20 -0.440 7.459 -1.563 1.00 0.00 O ATOM 259 CB THR A 20 -0.908 7.829 -4.381 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.326 7.609 -5.715 1.00 0.00 O ATOM 261 CG2 THR A 20 0.095 8.994 -4.379 1.00 0.00 C ATOM 0 H THR A 20 -2.174 5.747 -4.210 1.00 0.00 H new ATOM 0 HA THR A 20 0.593 6.297 -4.370 1.00 0.00 H new ATOM 0 HB THR A 20 -1.757 8.092 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.712 8.434 -6.077 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.376 9.881 -4.803 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.408 9.203 -3.356 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.966 8.725 -4.977 1.00 0.00 H new ATOM 269 N CYS A 21 1.286 6.066 -1.991 1.00 0.00 N ATOM 270 CA CYS A 21 2.011 6.157 -0.724 1.00 0.00 C ATOM 271 C CYS A 21 2.585 7.572 -0.542 1.00 0.00 C ATOM 272 O CYS A 21 2.975 8.210 -1.522 1.00 0.00 O ATOM 273 CB CYS A 21 3.099 5.080 -0.750 1.00 0.00 C ATOM 274 SG CYS A 21 2.463 3.402 -1.024 1.00 0.00 S ATOM 0 H CYS A 21 1.733 5.415 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 21 1.355 5.985 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.816 5.320 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.642 5.103 0.195 1.00 0.00 H new ATOM 279 N THR A 22 2.616 8.080 0.702 1.00 0.00 N ATOM 280 CA THR A 22 2.998 9.461 1.007 1.00 0.00 C ATOM 281 C THR A 22 4.512 9.675 0.821 1.00 0.00 C ATOM 282 O THR A 22 5.252 8.763 0.452 1.00 0.00 O ATOM 283 CB THR A 22 2.484 9.844 2.413 1.00 0.00 C ATOM 284 OG1 THR A 22 2.584 11.241 2.621 1.00 0.00 O ATOM 285 CG2 THR A 22 3.220 9.115 3.543 1.00 0.00 C ATOM 0 H THR A 22 2.373 7.534 1.529 1.00 0.00 H new ATOM 0 HA THR A 22 2.523 10.139 0.298 1.00 0.00 H new ATOM 0 HB THR A 22 1.440 9.533 2.444 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.252 11.463 3.516 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.812 9.428 4.504 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.090 8.039 3.427 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.282 9.359 3.503 1.00 0.00 H new ATOM 293 N SER A 23 4.965 10.907 1.075 1.00 0.00 N ATOM 294 CA SER A 23 6.365 11.317 0.987 1.00 0.00 C ATOM 295 C SER A 23 7.257 10.428 1.871 1.00 0.00 C ATOM 296 O SER A 23 7.026 10.321 3.076 1.00 0.00 O ATOM 297 CB SER A 23 6.504 12.798 1.377 1.00 0.00 C ATOM 298 OG SER A 23 5.742 13.621 0.518 1.00 0.00 O ATOM 0 H SER A 23 4.346 11.668 1.356 1.00 0.00 H new ATOM 0 HA SER A 23 6.699 11.195 -0.043 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.176 12.939 2.407 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.553 13.093 1.333 1.00 0.00 H new ATOM 0 HG SER A 23 5.845 14.558 0.787 1.00 0.00 H new ATOM 304 N GLY A 24 8.259 9.781 1.256 1.00 0.00 N ATOM 305 CA GLY A 24 9.186 8.855 1.902 1.00 0.00 C ATOM 306 C GLY A 24 8.710 7.392 1.921 1.00 0.00 C ATOM 307 O GLY A 24 9.348 6.571 2.579 1.00 0.00 O ATOM 0 H GLY A 24 8.448 9.896 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.147 8.905 1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.353 9.184 2.928 1.00 0.00 H new ATOM 311 N THR A 25 7.618 7.057 1.211 1.00 0.00 N ATOM 312 CA THR A 25 7.066 5.705 1.090 1.00 0.00 C ATOM 313 C THR A 25 6.643 5.436 -0.359 1.00 0.00 C ATOM 314 O THR A 25 6.130 6.326 -1.038 1.00 0.00 O ATOM 315 CB THR A 25 5.906 5.480 2.071 1.00 0.00 C ATOM 316 OG1 THR A 25 4.864 6.419 1.900 1.00 0.00 O ATOM 317 CG2 THR A 25 6.416 5.558 3.512 1.00 0.00 C ATOM 0 H THR A 25 7.080 7.748 0.689 1.00 0.00 H new ATOM 0 HA THR A 25 7.845 4.990 1.356 1.00 0.00 H new ATOM 0 HB THR A 25 5.502 4.489 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.152 7.118 1.276 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.587 5.397 4.201 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.174 4.791 3.672 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.851 6.541 3.691 1.00 0.00 H new ATOM 325 N THR A 26 6.867 4.195 -0.816 1.00 0.00 N ATOM 326 CA THR A 26 6.472 3.673 -2.122 1.00 0.00 C ATOM 327 C THR A 26 5.655 2.388 -1.929 1.00 0.00 C ATOM 328 O THR A 26 5.830 1.679 -0.937 1.00 0.00 O ATOM 329 CB THR A 26 7.713 3.414 -3.000 1.00 0.00 C ATOM 330 OG1 THR A 26 8.547 2.426 -2.420 1.00 0.00 O ATOM 331 CG2 THR A 26 8.524 4.695 -3.246 1.00 0.00 C ATOM 0 H THR A 26 7.353 3.498 -0.252 1.00 0.00 H new ATOM 0 HA THR A 26 5.854 4.410 -2.635 1.00 0.00 H new ATOM 0 HB THR A 26 7.347 3.056 -3.962 1.00 0.00 H new ATOM 0 HG1 THR A 26 9.327 2.277 -2.995 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.388 4.464 -3.869 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.898 5.430 -3.752 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.862 5.101 -2.292 1.00 0.00 H new ATOM 339 N CYS A 27 4.777 2.075 -2.895 1.00 0.00 N ATOM 340 CA CYS A 27 3.968 0.860 -2.892 1.00 0.00 C ATOM 341 C CYS A 27 4.895 -0.345 -3.093 1.00 0.00 C ATOM 342 O CYS A 27 5.333 -0.621 -4.210 1.00 0.00 O ATOM 343 CB CYS A 27 2.860 0.958 -3.955 1.00 0.00 C ATOM 344 SG CYS A 27 1.882 -0.554 -4.214 1.00 0.00 S ATOM 0 H CYS A 27 4.612 2.670 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 27 3.459 0.732 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.182 1.764 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.316 1.241 -4.904 1.00 0.00 H new ATOM 349 N GLN A 28 5.193 -1.040 -1.987 1.00 0.00 N ATOM 350 CA GLN A 28 6.026 -2.233 -1.918 1.00 0.00 C ATOM 351 C GLN A 28 5.153 -3.491 -1.888 1.00 0.00 C ATOM 352 O GLN A 28 3.923 -3.420 -1.901 1.00 0.00 O ATOM 353 CB GLN A 28 6.962 -2.166 -0.686 1.00 0.00 C ATOM 354 CG GLN A 28 8.265 -1.371 -0.874 1.00 0.00 C ATOM 355 CD GLN A 28 8.968 -1.625 -2.211 1.00 0.00 C ATOM 356 OE1 GLN A 28 9.568 -2.679 -2.409 1.00 0.00 O ATOM 357 NE2 GLN A 28 8.892 -0.662 -3.135 1.00 0.00 N ATOM 0 H GLN A 28 4.837 -0.765 -1.072 1.00 0.00 H new ATOM 0 HA GLN A 28 6.651 -2.280 -2.810 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.408 -1.727 0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.219 -3.184 -0.394 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.044 -0.307 -0.789 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.950 -1.620 -0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.385 0.199 -2.933 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.341 -0.789 -4.042 1.00 0.00 H new ATOM 366 N TYR A 29 5.825 -4.650 -1.879 1.00 0.00 N ATOM 367 CA TYR A 29 5.219 -5.972 -2.004 1.00 0.00 C ATOM 368 C TYR A 29 5.844 -6.930 -0.985 1.00 0.00 C ATOM 369 O TYR A 29 7.068 -7.020 -0.889 1.00 0.00 O ATOM 370 CB TYR A 29 5.404 -6.485 -3.444 1.00 0.00 C ATOM 371 CG TYR A 29 4.681 -7.790 -3.751 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.272 -9.030 -3.412 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.418 -7.771 -4.384 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.602 -10.238 -3.699 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.754 -8.979 -4.683 1.00 0.00 C ATOM 376 CZ TYR A 29 3.347 -10.215 -4.343 1.00 0.00 C ATOM 377 OH TYR A 29 2.716 -11.389 -4.640 1.00 0.00 O ATOM 0 H TYR A 29 6.840 -4.689 -1.781 1.00 0.00 H new ATOM 0 HA TYR A 29 4.151 -5.912 -1.795 1.00 0.00 H new ATOM 0 HB2 TYR A 29 5.053 -5.719 -4.136 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.469 -6.622 -3.633 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.239 -9.052 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.959 -6.828 -4.640 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.050 -11.182 -3.425 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.791 -8.959 -5.172 1.00 0.00 H new ATOM 0 HH TYR A 29 1.862 -11.199 -5.081 1.00 0.00 H new ATOM 387 N SER A 30 4.992 -7.674 -0.264 1.00 0.00 N ATOM 388 CA SER A 30 5.368 -8.802 0.581 1.00 0.00 C ATOM 389 C SER A 30 4.622 -10.036 0.061 1.00 0.00 C ATOM 390 O SER A 30 5.231 -10.901 -0.569 1.00 0.00 O ATOM 391 CB SER A 30 5.068 -8.491 2.058 1.00 0.00 C ATOM 392 OG SER A 30 5.848 -7.402 2.508 1.00 0.00 O ATOM 0 H SER A 30 3.988 -7.495 -0.258 1.00 0.00 H new ATOM 0 HA SER A 30 6.440 -8.996 0.534 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.009 -8.261 2.178 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.275 -9.370 2.669 1.00 0.00 H new ATOM 0 HG SER A 30 5.642 -7.218 3.448 1.00 0.00 H new ATOM 398 N ASN A 31 3.304 -10.097 0.305 1.00 0.00 N ATOM 399 CA ASN A 31 2.375 -11.076 -0.257 1.00 0.00 C ATOM 400 C ASN A 31 1.548 -10.439 -1.390 1.00 0.00 C ATOM 401 O ASN A 31 1.543 -9.219 -1.570 1.00 0.00 O ATOM 402 CB ASN A 31 1.493 -11.619 0.887 1.00 0.00 C ATOM 403 CG ASN A 31 0.585 -12.793 0.496 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.937 -13.610 -0.354 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.590 -12.886 1.124 1.00 0.00 N ATOM 0 H ASN A 31 2.841 -9.434 0.927 1.00 0.00 H new ATOM 0 HA ASN A 31 2.915 -11.911 -0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.139 -11.934 1.707 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.872 -10.807 1.265 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.227 -13.652 0.904 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.851 -12.191 1.824 1.00 0.00 H new ATOM 412 N ASP A 32 0.815 -11.280 -2.135 1.00 0.00 N ATOM 413 CA ASP A 32 -0.214 -10.887 -3.094 1.00 0.00 C ATOM 414 C ASP A 32 -1.296 -10.040 -2.407 1.00 0.00 C ATOM 415 O ASP A 32 -1.596 -8.934 -2.855 1.00 0.00 O ATOM 416 CB ASP A 32 -0.816 -12.153 -3.734 1.00 0.00 C ATOM 417 CG ASP A 32 -1.982 -11.843 -4.675 1.00 0.00 C ATOM 418 OD1 ASP A 32 -3.121 -12.177 -4.355 1.00 0.00 O ATOM 419 OD2 ASP A 32 -1.664 -11.189 -5.829 1.00 0.00 O ATOM 0 H ASP A 32 0.932 -12.292 -2.079 1.00 0.00 H new ATOM 0 HA ASP A 32 0.230 -10.273 -3.878 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.039 -12.680 -4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.159 -12.825 -2.947 1.00 0.00 H new ATOM 425 N TYR A 33 -1.872 -10.574 -1.321 1.00 0.00 N ATOM 426 CA TYR A 33 -2.947 -9.949 -0.560 1.00 0.00 C ATOM 427 C TYR A 33 -2.435 -8.779 0.298 1.00 0.00 C ATOM 428 O TYR A 33 -3.198 -7.848 0.545 1.00 0.00 O ATOM 429 CB TYR A 33 -3.687 -11.002 0.286 1.00 0.00 C ATOM 430 CG TYR A 33 -4.396 -12.074 -0.533 1.00 0.00 C ATOM 431 CD1 TYR A 33 -3.676 -13.189 -1.022 1.00 0.00 C ATOM 432 CD2 TYR A 33 -5.765 -11.933 -0.854 1.00 0.00 C ATOM 433 CE1 TYR A 33 -4.318 -14.151 -1.830 1.00 0.00 C ATOM 434 CE2 TYR A 33 -6.414 -12.908 -1.641 1.00 0.00 C ATOM 435 CZ TYR A 33 -5.688 -14.011 -2.141 1.00 0.00 C ATOM 436 OH TYR A 33 -6.306 -14.943 -2.925 1.00 0.00 O ATOM 0 H TYR A 33 -1.590 -11.478 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.660 -9.524 -1.267 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.972 -11.484 0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.420 -10.497 0.915 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.631 -13.304 -0.776 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.316 -11.076 -0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.761 -14.995 -2.211 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -7.467 -12.810 -1.861 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.248 -14.699 -3.042 1.00 0.00 H new ATOM 446 N TYR A 34 -1.172 -8.821 0.760 1.00 0.00 N ATOM 447 CA TYR A 34 -0.542 -7.780 1.570 1.00 0.00 C ATOM 448 C TYR A 34 0.591 -7.113 0.777 1.00 0.00 C ATOM 449 O TYR A 34 1.755 -7.483 0.935 1.00 0.00 O ATOM 450 CB TYR A 34 -0.074 -8.389 2.911 1.00 0.00 C ATOM 451 CG TYR A 34 0.358 -7.376 3.962 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.602 -6.517 4.545 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.683 -7.378 4.457 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.252 -5.701 5.642 1.00 0.00 C ATOM 455 CE2 TYR A 34 2.031 -6.566 5.557 1.00 0.00 C ATOM 456 CZ TYR A 34 1.054 -5.755 6.174 1.00 0.00 C ATOM 457 OH TYR A 34 1.373 -5.036 7.290 1.00 0.00 O ATOM 0 H TYR A 34 -0.549 -9.606 0.571 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.257 -6.992 1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.884 -8.992 3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.759 -9.064 2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.606 -6.485 4.149 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.431 -8.003 3.991 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -0.984 -5.035 6.075 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.046 -6.565 5.927 1.00 0.00 H new ATOM 0 HH TYR A 34 2.269 -4.654 7.188 1.00 0.00 H new ATOM 467 N SER A 35 0.244 -6.113 -0.052 1.00 0.00 N ATOM 468 CA SER A 35 1.195 -5.216 -0.723 1.00 0.00 C ATOM 469 C SER A 35 0.996 -3.800 -0.169 1.00 0.00 C ATOM 470 O SER A 35 -0.088 -3.238 -0.316 1.00 0.00 O ATOM 471 CB SER A 35 1.056 -5.255 -2.257 1.00 0.00 C ATOM 472 OG SER A 35 0.920 -6.577 -2.739 1.00 0.00 O ATOM 0 H SER A 35 -0.728 -5.903 -0.278 1.00 0.00 H new ATOM 0 HA SER A 35 2.211 -5.553 -0.515 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.189 -4.667 -2.558 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.930 -4.790 -2.713 1.00 0.00 H new ATOM 0 HG SER A 35 1.733 -6.834 -3.222 1.00 0.00 H new ATOM 478 N GLN A 36 2.020 -3.259 0.510 1.00 0.00 N ATOM 479 CA GLN A 36 1.900 -2.171 1.481 1.00 0.00 C ATOM 480 C GLN A 36 2.871 -1.012 1.195 1.00 0.00 C ATOM 481 O GLN A 36 3.944 -1.217 0.630 1.00 0.00 O ATOM 482 CB GLN A 36 2.141 -2.785 2.871 1.00 0.00 C ATOM 483 CG GLN A 36 2.032 -1.835 4.029 1.00 0.00 C ATOM 484 CD GLN A 36 2.239 -2.521 5.378 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.124 -3.358 5.541 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.410 -2.150 6.349 1.00 0.00 N ATOM 0 H GLN A 36 2.981 -3.579 0.392 1.00 0.00 H new ATOM 0 HA GLN A 36 0.907 -1.726 1.419 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.426 -3.594 3.020 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.135 -3.232 2.883 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.770 -1.041 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.050 -1.362 4.014 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.690 -1.451 6.166 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.494 -2.565 7.277 1.00 0.00 H new ATOM 495 N CYS A 37 2.496 0.204 1.628 1.00 0.00 N ATOM 496 CA CYS A 37 3.307 1.420 1.570 1.00 0.00 C ATOM 497 C CYS A 37 4.481 1.347 2.550 1.00 0.00 C ATOM 498 O CYS A 37 4.261 1.207 3.749 1.00 0.00 O ATOM 499 CB CYS A 37 2.433 2.647 1.872 1.00 0.00 C ATOM 500 SG CYS A 37 1.246 3.065 0.571 1.00 0.00 S ATOM 0 H CYS A 37 1.579 0.367 2.045 1.00 0.00 H new ATOM 0 HA CYS A 37 3.716 1.512 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.888 2.469 2.799 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.082 3.506 2.043 1.00 0.00 H new ATOM 505 N LEU A 38 5.716 1.444 2.035 1.00 0.00 N ATOM 506 CA LEU A 38 6.966 1.306 2.782 1.00 0.00 C ATOM 507 C LEU A 38 8.059 2.158 2.120 1.00 0.00 C ATOM 508 O LEU A 38 8.775 2.855 2.872 1.00 0.00 O ATOM 509 CB LEU A 38 7.406 -0.174 2.845 1.00 0.00 C ATOM 510 CG LEU A 38 6.437 -1.122 3.583 1.00 0.00 C ATOM 511 CD1 LEU A 38 6.921 -2.574 3.455 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.303 -0.770 5.076 1.00 0.00 C ATOM 513 OXT LEU A 38 8.180 2.088 0.876 1.00 0.00 O ATOM 0 H LEU A 38 5.873 1.629 1.044 1.00 0.00 H new ATOM 0 HA LEU A 38 6.805 1.655 3.802 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.540 -0.539 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.380 -0.226 3.333 1.00 0.00 H new ATOM 0 HG LEU A 38 5.459 -1.005 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.231 -3.235 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 38 6.961 -2.853 2.402 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.915 -2.666 3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.611 -1.464 5.553 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.279 -0.843 5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.924 0.247 5.177 1.00 0.00 H new