USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=14 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 -120:sc= 0.819 USER MOD Set 1.2: A 36 GLN : amide:sc= 0.716 K(o=1.5,f=-0.47) USER MOD Set 2.1: A 26 THR OG1 : rot 74:sc= 0.761 USER MOD Set 2.2: A 28 GLN : amide:sc= 0.499 K(o=1.3,f=-1.8!) USER MOD Set 3.1: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 4 GLN : amide:sc= -0.302 K(o=-0.22,f=-2.4!) USER MOD Set 4.2: A 15 TYR OH : rot -29:sc= 0.0845 USER MOD Single : A 3 THR OG1 : rot 39:sc= 0.315 USER MOD Single : A 5 THR OG1 : rot -91:sc= -0.432 USER MOD Single : A 6 HIS : no HD1:sc= -1.65 K(o=-1.7,f=-1.1) USER MOD Single : A 9 GLN : amide:sc= 0.27 X(o=0.27,f=-0.015) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0257 USER MOD Single : A 23 SER OG : rot 44:sc= 0.306 USER MOD Single : A 25 THR OG1 : rot -4:sc= 0.418 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.191 K(o=-0.19,f=-1.7) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -127:sc= 0.483 USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -6.166 8.408 -2.822 1.00 0.00 N ATOM 15 CA CYS A 2 -5.699 9.137 -1.643 1.00 0.00 C ATOM 16 C CYS A 2 -4.160 9.163 -1.551 1.00 0.00 C ATOM 17 O CYS A 2 -3.491 8.221 -1.978 1.00 0.00 O ATOM 18 CB CYS A 2 -6.350 8.567 -0.353 1.00 0.00 C ATOM 19 SG CYS A 2 -5.427 7.350 0.658 1.00 0.00 S ATOM 0 HA CYS A 2 -6.017 10.175 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.592 9.412 0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.294 8.105 -0.640 1.00 0.00 H new ATOM 24 N THR A 3 -3.608 10.231 -0.954 1.00 0.00 N ATOM 25 CA THR A 3 -2.207 10.321 -0.553 1.00 0.00 C ATOM 26 C THR A 3 -2.051 9.511 0.739 1.00 0.00 C ATOM 27 O THR A 3 -2.144 10.034 1.850 1.00 0.00 O ATOM 28 CB THR A 3 -1.748 11.785 -0.417 1.00 0.00 C ATOM 29 OG1 THR A 3 -2.549 12.506 0.501 1.00 0.00 O ATOM 30 CG2 THR A 3 -1.754 12.506 -1.773 1.00 0.00 C ATOM 0 H THR A 3 -4.141 11.072 -0.734 1.00 0.00 H new ATOM 0 HA THR A 3 -1.554 9.901 -1.318 1.00 0.00 H new ATOM 0 HB THR A 3 -0.727 11.752 -0.037 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.769 11.932 1.264 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.425 13.536 -1.639 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.078 11.996 -2.459 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.763 12.498 -2.185 1.00 0.00 H new ATOM 38 N GLN A 4 -1.872 8.202 0.552 1.00 0.00 N ATOM 39 CA GLN A 4 -1.959 7.158 1.561 1.00 0.00 C ATOM 40 C GLN A 4 -0.710 7.195 2.445 1.00 0.00 C ATOM 41 O GLN A 4 0.396 7.242 1.913 1.00 0.00 O ATOM 42 CB GLN A 4 -2.119 5.835 0.803 1.00 0.00 C ATOM 43 CG GLN A 4 -1.950 4.515 1.531 1.00 0.00 C ATOM 44 CD GLN A 4 -2.939 4.337 2.674 1.00 0.00 C ATOM 45 OE1 GLN A 4 -2.754 4.879 3.761 1.00 0.00 O ATOM 46 NE2 GLN A 4 -3.989 3.554 2.432 1.00 0.00 N ATOM 0 H GLN A 4 -1.648 7.824 -0.369 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.807 7.291 2.232 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.115 5.835 0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.404 5.845 -0.019 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -2.072 3.697 0.821 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.935 4.449 1.922 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.104 3.124 1.514 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.678 3.385 3.164 1.00 0.00 H new ATOM 55 N THR A 5 -0.859 7.192 3.781 1.00 0.00 N ATOM 56 CA THR A 5 0.262 7.362 4.696 1.00 0.00 C ATOM 57 C THR A 5 1.250 6.202 4.612 1.00 0.00 C ATOM 58 O THR A 5 1.034 5.180 3.956 1.00 0.00 O ATOM 59 CB THR A 5 -0.225 7.603 6.144 1.00 0.00 C ATOM 60 OG1 THR A 5 0.826 7.819 7.068 1.00 0.00 O ATOM 61 CG2 THR A 5 -1.145 6.497 6.685 1.00 0.00 C ATOM 0 H THR A 5 -1.759 7.072 4.246 1.00 0.00 H new ATOM 0 HA THR A 5 0.803 8.255 4.382 1.00 0.00 H new ATOM 0 HB THR A 5 -0.807 8.521 6.057 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.098 6.963 7.460 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.444 6.739 7.705 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.032 6.421 6.056 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.613 5.546 6.679 1.00 0.00 H new ATOM 69 N HIS A 6 2.342 6.405 5.344 1.00 0.00 N ATOM 70 CA HIS A 6 3.351 5.395 5.615 1.00 0.00 C ATOM 71 C HIS A 6 2.688 4.259 6.393 1.00 0.00 C ATOM 72 O HIS A 6 1.978 4.507 7.368 1.00 0.00 O ATOM 73 CB HIS A 6 4.539 6.036 6.352 1.00 0.00 C ATOM 74 CG HIS A 6 5.665 5.104 6.762 1.00 0.00 C ATOM 75 ND1 HIS A 6 6.668 5.503 7.635 1.00 0.00 N ATOM 76 CD2 HIS A 6 5.999 3.813 6.415 1.00 0.00 C ATOM 77 CE1 HIS A 6 7.521 4.473 7.772 1.00 0.00 C ATOM 78 NE2 HIS A 6 7.164 3.407 7.054 1.00 0.00 N ATOM 0 H HIS A 6 2.552 7.305 5.776 1.00 0.00 H new ATOM 0 HA HIS A 6 3.759 4.973 4.696 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.956 6.815 5.714 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.160 6.527 7.248 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.429 3.197 5.735 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.401 4.505 8.397 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.636 2.505 6.989 1.00 0.00 H new ATOM 86 N TRP A 7 2.857 3.036 5.874 1.00 0.00 N ATOM 87 CA TRP A 7 2.093 1.842 6.250 1.00 0.00 C ATOM 88 C TRP A 7 0.629 2.036 5.806 1.00 0.00 C ATOM 89 O TRP A 7 -0.135 2.733 6.474 1.00 0.00 O ATOM 90 CB TRP A 7 2.211 1.468 7.744 1.00 0.00 C ATOM 91 CG TRP A 7 3.573 1.132 8.298 1.00 0.00 C ATOM 92 CD1 TRP A 7 4.163 -0.086 8.317 1.00 0.00 C ATOM 93 CD2 TRP A 7 4.471 2.000 9.044 1.00 0.00 C ATOM 94 NE1 TRP A 7 5.348 -0.035 9.027 1.00 0.00 N ATOM 95 CE2 TRP A 7 5.595 1.240 9.490 1.00 0.00 C ATOM 96 CE3 TRP A 7 4.424 3.358 9.417 1.00 0.00 C ATOM 97 CZ2 TRP A 7 6.629 1.812 10.257 1.00 0.00 C ATOM 98 CZ3 TRP A 7 5.433 3.940 10.215 1.00 0.00 C ATOM 99 CH2 TRP A 7 6.540 3.169 10.629 1.00 0.00 C ATOM 0 H TRP A 7 3.555 2.845 5.155 1.00 0.00 H new ATOM 0 HA TRP A 7 2.525 0.986 5.731 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.813 2.299 8.326 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.560 0.612 7.924 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.765 -0.972 7.845 1.00 0.00 H new ATOM 0 HE1 TRP A 7 5.959 -0.836 9.187 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.597 3.968 9.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.480 1.218 10.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 5.357 4.976 10.509 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.317 3.618 11.230 1.00 0.00 H new ATOM 110 N GLY A 8 0.255 1.458 4.656 1.00 0.00 N ATOM 111 CA GLY A 8 -0.977 1.749 3.935 1.00 0.00 C ATOM 112 C GLY A 8 -1.128 0.718 2.826 1.00 0.00 C ATOM 113 O GLY A 8 -0.284 0.646 1.933 1.00 0.00 O ATOM 0 H GLY A 8 0.826 0.752 4.192 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.832 1.710 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.946 2.756 3.518 1.00 0.00 H new ATOM 117 N GLN A 9 -2.186 -0.100 2.906 1.00 0.00 N ATOM 118 CA GLN A 9 -2.383 -1.246 2.032 1.00 0.00 C ATOM 119 C GLN A 9 -2.647 -0.761 0.605 1.00 0.00 C ATOM 120 O GLN A 9 -3.713 -0.224 0.320 1.00 0.00 O ATOM 121 CB GLN A 9 -3.524 -2.124 2.568 1.00 0.00 C ATOM 122 CG GLN A 9 -3.696 -3.396 1.726 1.00 0.00 C ATOM 123 CD GLN A 9 -4.765 -4.329 2.304 1.00 0.00 C ATOM 124 OE1 GLN A 9 -5.815 -3.875 2.754 1.00 0.00 O ATOM 125 NE2 GLN A 9 -4.506 -5.639 2.303 1.00 0.00 N ATOM 0 H GLN A 9 -2.933 0.024 3.590 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.483 -1.861 2.012 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.320 -2.396 3.603 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.454 -1.556 2.565 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.968 -3.122 0.707 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.745 -3.925 1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.625 -5.984 1.922 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.189 -6.294 2.683 1.00 0.00 H new ATOM 134 N CYS A 10 -1.668 -0.965 -0.283 1.00 0.00 N ATOM 135 CA CYS A 10 -1.785 -0.734 -1.719 1.00 0.00 C ATOM 136 C CYS A 10 -2.281 -2.000 -2.438 1.00 0.00 C ATOM 137 O CYS A 10 -2.971 -1.890 -3.452 1.00 0.00 O ATOM 138 CB CYS A 10 -0.444 -0.230 -2.283 1.00 0.00 C ATOM 139 SG CYS A 10 1.022 -1.274 -2.036 1.00 0.00 S ATOM 0 H CYS A 10 -0.746 -1.306 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.530 0.041 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.568 -0.074 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.240 0.745 -1.841 1.00 0.00 H new ATOM 144 N GLY A 11 -1.953 -3.193 -1.910 1.00 0.00 N ATOM 145 CA GLY A 11 -2.400 -4.488 -2.410 1.00 0.00 C ATOM 146 C GLY A 11 -3.845 -4.792 -1.998 1.00 0.00 C ATOM 147 O GLY A 11 -4.684 -3.892 -1.934 1.00 0.00 O ATOM 0 H GLY A 11 -1.347 -3.275 -1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.321 -4.504 -3.497 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.742 -5.270 -2.031 1.00 0.00 H new ATOM 151 N GLY A 12 -4.129 -6.072 -1.714 1.00 0.00 N ATOM 152 CA GLY A 12 -5.421 -6.542 -1.231 1.00 0.00 C ATOM 153 C GLY A 12 -6.403 -6.718 -2.387 1.00 0.00 C ATOM 154 O GLY A 12 -6.910 -5.725 -2.909 1.00 0.00 O ATOM 0 H GLY A 12 -3.445 -6.821 -1.819 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.295 -7.490 -0.708 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.825 -5.831 -0.510 1.00 0.00 H new ATOM 158 N ILE A 13 -6.700 -7.975 -2.758 1.00 0.00 N ATOM 159 CA ILE A 13 -7.754 -8.335 -3.702 1.00 0.00 C ATOM 160 C ILE A 13 -9.084 -8.305 -2.924 1.00 0.00 C ATOM 161 O ILE A 13 -9.683 -9.340 -2.633 1.00 0.00 O ATOM 162 CB ILE A 13 -7.444 -9.686 -4.395 1.00 0.00 C ATOM 163 CG1 ILE A 13 -6.036 -9.669 -5.035 1.00 0.00 C ATOM 164 CG2 ILE A 13 -8.502 -9.997 -5.473 1.00 0.00 C ATOM 165 CD1 ILE A 13 -5.593 -11.033 -5.580 1.00 0.00 C ATOM 0 H ILE A 13 -6.196 -8.785 -2.396 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.823 -7.626 -4.527 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.472 -10.465 -3.633 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.024 -8.941 -5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.313 -9.331 -4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.268 -10.949 -5.949 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.487 -10.055 -5.010 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.500 -9.206 -6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.597 -10.945 -6.014 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.573 -11.760 -4.768 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.294 -11.364 -6.346 1.00 0.00 H new ATOM 177 N GLY A 14 -9.485 -7.089 -2.528 1.00 0.00 N ATOM 178 CA GLY A 14 -10.528 -6.859 -1.496 1.00 0.00 C ATOM 179 C GLY A 14 -10.557 -5.357 -1.201 1.00 0.00 C ATOM 180 O GLY A 14 -11.573 -4.698 -1.424 1.00 0.00 O ATOM 0 H GLY A 14 -9.098 -6.227 -2.912 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.501 -7.199 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.304 -7.424 -0.591 1.00 0.00 H new ATOM 184 N TYR A 15 -9.412 -4.820 -0.744 1.00 0.00 N ATOM 185 CA TYR A 15 -9.131 -3.390 -0.642 1.00 0.00 C ATOM 186 C TYR A 15 -9.162 -2.778 -2.049 1.00 0.00 C ATOM 187 O TYR A 15 -8.484 -3.270 -2.952 1.00 0.00 O ATOM 188 CB TYR A 15 -7.759 -3.191 0.033 1.00 0.00 C ATOM 189 CG TYR A 15 -7.317 -1.744 0.234 1.00 0.00 C ATOM 190 CD1 TYR A 15 -6.796 -1.003 -0.853 1.00 0.00 C ATOM 191 CD2 TYR A 15 -7.351 -1.156 1.521 1.00 0.00 C ATOM 192 CE1 TYR A 15 -6.385 0.333 -0.670 1.00 0.00 C ATOM 193 CE2 TYR A 15 -6.892 0.166 1.714 1.00 0.00 C ATOM 194 CZ TYR A 15 -6.450 0.925 0.608 1.00 0.00 C ATOM 195 OH TYR A 15 -6.063 2.224 0.771 1.00 0.00 O ATOM 0 H TYR A 15 -8.633 -5.397 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.883 -2.889 -0.032 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -7.780 -3.682 1.006 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.004 -3.701 -0.566 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -6.713 -1.463 -1.827 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -7.730 -1.721 2.360 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.020 0.904 -1.511 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -6.879 0.595 2.705 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.382 2.449 0.103 1.00 0.00 H new ATOM 205 N SER A 16 -9.959 -1.716 -2.230 1.00 0.00 N ATOM 206 CA SER A 16 -10.162 -1.038 -3.502 1.00 0.00 C ATOM 207 C SER A 16 -10.089 0.474 -3.266 1.00 0.00 C ATOM 208 O SER A 16 -11.115 1.137 -3.114 1.00 0.00 O ATOM 209 CB SER A 16 -11.498 -1.480 -4.126 1.00 0.00 C ATOM 210 OG SER A 16 -11.495 -2.868 -4.396 1.00 0.00 O ATOM 0 H SER A 16 -10.493 -1.298 -1.468 1.00 0.00 H new ATOM 0 HA SER A 16 -9.382 -1.306 -4.215 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.317 -1.239 -3.449 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.674 -0.927 -5.048 1.00 0.00 H new ATOM 0 HG SER A 16 -12.354 -3.126 -4.790 1.00 0.00 H new ATOM 216 N GLY A 17 -8.860 1.009 -3.234 1.00 0.00 N ATOM 217 CA GLY A 17 -8.596 2.425 -3.033 1.00 0.00 C ATOM 218 C GLY A 17 -7.125 2.755 -3.298 1.00 0.00 C ATOM 219 O GLY A 17 -6.527 2.250 -4.249 1.00 0.00 O ATOM 0 H GLY A 17 -8.013 0.453 -3.350 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.229 3.014 -3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.857 2.705 -2.012 1.00 0.00 H new ATOM 223 N CYS A 18 -6.557 3.626 -2.453 1.00 0.00 N ATOM 224 CA CYS A 18 -5.225 4.185 -2.572 1.00 0.00 C ATOM 225 C CYS A 18 -4.066 3.183 -2.566 1.00 0.00 C ATOM 226 O CYS A 18 -3.807 2.517 -1.563 1.00 0.00 O ATOM 227 CB CYS A 18 -5.024 5.368 -1.609 1.00 0.00 C ATOM 228 SG CYS A 18 -5.877 5.461 -0.008 1.00 0.00 S ATOM 0 H CYS A 18 -7.049 3.971 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.179 4.572 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.956 5.425 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.290 6.270 -2.160 1.00 0.00 H new ATOM 233 N LYS A 19 -3.338 3.174 -3.695 1.00 0.00 N ATOM 234 CA LYS A 19 -2.002 2.620 -3.875 1.00 0.00 C ATOM 235 C LYS A 19 -0.912 3.693 -3.700 1.00 0.00 C ATOM 236 O LYS A 19 0.205 3.354 -3.311 1.00 0.00 O ATOM 237 CB LYS A 19 -1.871 1.877 -5.224 1.00 0.00 C ATOM 238 CG LYS A 19 -1.887 2.728 -6.506 1.00 0.00 C ATOM 239 CD LYS A 19 -3.317 3.080 -6.950 1.00 0.00 C ATOM 240 CE LYS A 19 -3.327 3.728 -8.333 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.733 5.076 -8.309 1.00 0.00 N ATOM 0 H LYS A 19 -3.698 3.582 -4.558 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.849 1.882 -3.088 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.940 1.311 -5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.683 1.153 -5.290 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.324 3.646 -6.338 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.383 2.186 -7.306 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.928 2.177 -6.965 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.768 3.758 -6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.776 3.100 -9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.352 3.789 -8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.758 5.483 -9.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.274 5.682 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.747 5.015 -7.984 1.00 0.00 H new ATOM 255 N THR A 20 -1.223 4.968 -4.001 1.00 0.00 N ATOM 256 CA THR A 20 -0.301 6.103 -3.980 1.00 0.00 C ATOM 257 C THR A 20 0.138 6.428 -2.541 1.00 0.00 C ATOM 258 O THR A 20 -0.478 7.247 -1.861 1.00 0.00 O ATOM 259 CB THR A 20 -0.945 7.315 -4.692 1.00 0.00 C ATOM 260 OG1 THR A 20 -1.311 6.965 -6.015 1.00 0.00 O ATOM 261 CG2 THR A 20 0.007 8.519 -4.768 1.00 0.00 C ATOM 0 H THR A 20 -2.167 5.239 -4.277 1.00 0.00 H new ATOM 0 HA THR A 20 0.605 5.843 -4.527 1.00 0.00 H new ATOM 0 HB THR A 20 -1.820 7.593 -4.104 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.719 7.738 -6.457 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.491 9.345 -5.276 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.284 8.828 -3.760 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.904 8.240 -5.321 1.00 0.00 H new ATOM 269 N CYS A 21 1.239 5.795 -2.112 1.00 0.00 N ATOM 270 CA CYS A 21 1.966 6.020 -0.860 1.00 0.00 C ATOM 271 C CYS A 21 2.478 7.471 -0.777 1.00 0.00 C ATOM 272 O CYS A 21 2.737 8.093 -1.809 1.00 0.00 O ATOM 273 CB CYS A 21 3.117 5.008 -0.828 1.00 0.00 C ATOM 274 SG CYS A 21 2.588 3.278 -0.970 1.00 0.00 S ATOM 0 H CYS A 21 1.673 5.061 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 21 1.316 5.878 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.807 5.233 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.670 5.132 0.103 1.00 0.00 H new ATOM 279 N THR A 22 2.614 8.023 0.442 1.00 0.00 N ATOM 280 CA THR A 22 2.968 9.429 0.652 1.00 0.00 C ATOM 281 C THR A 22 4.465 9.660 0.380 1.00 0.00 C ATOM 282 O THR A 22 5.223 8.717 0.150 1.00 0.00 O ATOM 283 CB THR A 22 2.533 9.883 2.064 1.00 0.00 C ATOM 284 OG1 THR A 22 2.643 11.288 2.187 1.00 0.00 O ATOM 285 CG2 THR A 22 3.333 9.214 3.190 1.00 0.00 C ATOM 0 H THR A 22 2.480 7.501 1.308 1.00 0.00 H new ATOM 0 HA THR A 22 2.427 10.050 -0.062 1.00 0.00 H new ATOM 0 HB THR A 22 1.494 9.572 2.174 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.363 11.561 3.086 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.977 9.577 4.154 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.201 8.133 3.138 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.390 9.456 3.079 1.00 0.00 H new ATOM 293 N SER A 23 4.886 10.930 0.414 1.00 0.00 N ATOM 294 CA SER A 23 6.275 11.349 0.243 1.00 0.00 C ATOM 295 C SER A 23 7.168 10.706 1.319 1.00 0.00 C ATOM 296 O SER A 23 7.000 10.983 2.506 1.00 0.00 O ATOM 297 CB SER A 23 6.368 12.884 0.260 1.00 0.00 C ATOM 298 OG SER A 23 5.875 13.425 1.470 1.00 0.00 O ATOM 0 H SER A 23 4.250 11.713 0.566 1.00 0.00 H new ATOM 0 HA SER A 23 6.638 11.005 -0.726 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.406 13.187 0.122 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.803 13.292 -0.578 1.00 0.00 H new ATOM 0 HG SER A 23 6.210 12.897 2.225 1.00 0.00 H new ATOM 304 N GLY A 24 8.091 9.829 0.891 1.00 0.00 N ATOM 305 CA GLY A 24 8.960 9.026 1.748 1.00 0.00 C ATOM 306 C GLY A 24 8.659 7.520 1.693 1.00 0.00 C ATOM 307 O GLY A 24 9.476 6.732 2.170 1.00 0.00 O ATOM 0 H GLY A 24 8.254 9.658 -0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.997 9.191 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.860 9.370 2.777 1.00 0.00 H new ATOM 311 N THR A 25 7.506 7.117 1.132 1.00 0.00 N ATOM 312 CA THR A 25 7.046 5.730 1.028 1.00 0.00 C ATOM 313 C THR A 25 6.629 5.385 -0.406 1.00 0.00 C ATOM 314 O THR A 25 6.110 6.225 -1.140 1.00 0.00 O ATOM 315 CB THR A 25 5.919 5.443 2.028 1.00 0.00 C ATOM 316 OG1 THR A 25 4.851 6.363 1.912 1.00 0.00 O ATOM 317 CG2 THR A 25 6.482 5.480 3.452 1.00 0.00 C ATOM 0 H THR A 25 6.846 7.779 0.724 1.00 0.00 H new ATOM 0 HA THR A 25 7.885 5.083 1.285 1.00 0.00 H new ATOM 0 HB THR A 25 5.520 4.454 1.803 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.077 7.044 1.244 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.683 5.276 4.165 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.261 4.725 3.555 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.903 6.465 3.651 1.00 0.00 H new ATOM 325 N THR A 26 6.883 4.124 -0.782 1.00 0.00 N ATOM 326 CA THR A 26 6.507 3.478 -2.037 1.00 0.00 C ATOM 327 C THR A 26 5.798 2.146 -1.737 1.00 0.00 C ATOM 328 O THR A 26 6.055 1.518 -0.709 1.00 0.00 O ATOM 329 CB THR A 26 7.751 3.275 -2.926 1.00 0.00 C ATOM 330 OG1 THR A 26 8.747 2.534 -2.246 1.00 0.00 O ATOM 331 CG2 THR A 26 8.345 4.613 -3.389 1.00 0.00 C ATOM 0 H THR A 26 7.393 3.487 -0.170 1.00 0.00 H new ATOM 0 HA THR A 26 5.814 4.116 -2.586 1.00 0.00 H new ATOM 0 HB THR A 26 7.421 2.718 -3.803 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.480 1.592 -2.200 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.219 4.427 -4.013 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.600 5.162 -3.964 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.638 5.201 -2.519 1.00 0.00 H new ATOM 339 N CYS A 27 4.917 1.710 -2.651 1.00 0.00 N ATOM 340 CA CYS A 27 4.137 0.480 -2.539 1.00 0.00 C ATOM 341 C CYS A 27 5.063 -0.740 -2.675 1.00 0.00 C ATOM 342 O CYS A 27 5.394 -1.159 -3.784 1.00 0.00 O ATOM 343 CB CYS A 27 3.001 0.493 -3.580 1.00 0.00 C ATOM 344 SG CYS A 27 2.070 -1.058 -3.775 1.00 0.00 S ATOM 0 H CYS A 27 4.726 2.223 -3.512 1.00 0.00 H new ATOM 0 HA CYS A 27 3.671 0.413 -1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.299 1.282 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.426 0.761 -4.547 1.00 0.00 H new ATOM 349 N GLN A 28 5.468 -1.298 -1.526 1.00 0.00 N ATOM 350 CA GLN A 28 6.308 -2.483 -1.387 1.00 0.00 C ATOM 351 C GLN A 28 5.429 -3.737 -1.414 1.00 0.00 C ATOM 352 O GLN A 28 4.452 -3.830 -0.673 1.00 0.00 O ATOM 353 CB GLN A 28 7.107 -2.395 -0.070 1.00 0.00 C ATOM 354 CG GLN A 28 8.560 -1.967 -0.226 1.00 0.00 C ATOM 355 CD GLN A 28 8.763 -0.609 -0.859 1.00 0.00 C ATOM 356 OE1 GLN A 28 8.224 -0.287 -1.915 1.00 0.00 O ATOM 357 NE2 GLN A 28 9.585 0.190 -0.192 1.00 0.00 N ATOM 0 H GLN A 28 5.200 -0.909 -0.622 1.00 0.00 H new ATOM 0 HA GLN A 28 7.014 -2.539 -2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.606 -1.691 0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 28 7.081 -3.369 0.419 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.030 -1.966 0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.080 -2.713 -0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.007 -0.126 0.681 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.795 1.121 -0.552 1.00 0.00 H new ATOM 366 N TYR A 29 5.800 -4.699 -2.269 1.00 0.00 N ATOM 367 CA TYR A 29 5.099 -5.962 -2.474 1.00 0.00 C ATOM 368 C TYR A 29 5.713 -7.049 -1.581 1.00 0.00 C ATOM 369 O TYR A 29 6.934 -7.204 -1.549 1.00 0.00 O ATOM 370 CB TYR A 29 5.179 -6.351 -3.962 1.00 0.00 C ATOM 371 CG TYR A 29 4.411 -7.613 -4.333 1.00 0.00 C ATOM 372 CD1 TYR A 29 5.005 -8.884 -4.155 1.00 0.00 C ATOM 373 CD2 TYR A 29 3.097 -7.525 -4.847 1.00 0.00 C ATOM 374 CE1 TYR A 29 4.283 -10.056 -4.464 1.00 0.00 C ATOM 375 CE2 TYR A 29 2.375 -8.696 -5.158 1.00 0.00 C ATOM 376 CZ TYR A 29 2.967 -9.963 -4.965 1.00 0.00 C ATOM 377 OH TYR A 29 2.278 -11.101 -5.270 1.00 0.00 O ATOM 0 H TYR A 29 6.629 -4.610 -2.857 1.00 0.00 H new ATOM 0 HA TYR A 29 4.050 -5.855 -2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.800 -5.523 -4.561 1.00 0.00 H new ATOM 0 HB3 TYR A 29 6.226 -6.487 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 29 6.015 -8.958 -3.781 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.644 -6.557 -5.002 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.738 -11.025 -4.317 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.369 -8.623 -5.544 1.00 0.00 H new ATOM 0 HH TYR A 29 2.577 -11.830 -4.688 1.00 0.00 H new ATOM 387 N SER A 30 4.857 -7.825 -0.899 1.00 0.00 N ATOM 388 CA SER A 30 5.223 -9.048 -0.190 1.00 0.00 C ATOM 389 C SER A 30 4.349 -10.186 -0.732 1.00 0.00 C ATOM 390 O SER A 30 4.838 -11.027 -1.486 1.00 0.00 O ATOM 391 CB SER A 30 5.092 -8.854 1.331 1.00 0.00 C ATOM 392 OG SER A 30 5.981 -7.855 1.786 1.00 0.00 O ATOM 0 H SER A 30 3.863 -7.607 -0.827 1.00 0.00 H new ATOM 0 HA SER A 30 6.268 -9.304 -0.363 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.068 -8.577 1.580 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.301 -9.794 1.842 1.00 0.00 H new ATOM 0 HG SER A 30 5.882 -7.745 2.755 1.00 0.00 H new ATOM 398 N ASN A 31 3.059 -10.194 -0.363 1.00 0.00 N ATOM 399 CA ASN A 31 2.019 -11.053 -0.925 1.00 0.00 C ATOM 400 C ASN A 31 1.135 -10.257 -1.899 1.00 0.00 C ATOM 401 O ASN A 31 1.154 -9.025 -1.927 1.00 0.00 O ATOM 402 CB ASN A 31 1.210 -11.679 0.230 1.00 0.00 C ATOM 403 CG ASN A 31 0.193 -12.739 -0.214 1.00 0.00 C ATOM 404 OD1 ASN A 31 0.446 -13.506 -1.142 1.00 0.00 O ATOM 405 ND2 ASN A 31 -0.966 -12.789 0.447 1.00 0.00 N ATOM 0 H ASN A 31 2.703 -9.575 0.365 1.00 0.00 H new ATOM 0 HA ASN A 31 2.467 -11.862 -1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.903 -12.131 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.683 -10.886 0.760 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.672 -13.477 0.187 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.145 -12.139 1.212 1.00 0.00 H new ATOM 412 N ASP A 32 0.332 -10.989 -2.682 1.00 0.00 N ATOM 413 CA ASP A 32 -0.734 -10.472 -3.532 1.00 0.00 C ATOM 414 C ASP A 32 -1.727 -9.637 -2.711 1.00 0.00 C ATOM 415 O ASP A 32 -2.017 -8.494 -3.065 1.00 0.00 O ATOM 416 CB ASP A 32 -1.452 -11.649 -4.217 1.00 0.00 C ATOM 417 CG ASP A 32 -0.522 -12.453 -5.128 1.00 0.00 C ATOM 418 OD1 ASP A 32 -0.454 -12.175 -6.323 1.00 0.00 O ATOM 419 OD2 ASP A 32 0.194 -13.446 -4.525 1.00 0.00 O ATOM 0 H ASP A 32 0.417 -12.004 -2.739 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.302 -9.822 -4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.869 -12.309 -3.456 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -2.289 -11.269 -4.802 1.00 0.00 H new ATOM 425 N TYR A 33 -2.234 -10.212 -1.609 1.00 0.00 N ATOM 426 CA TYR A 33 -3.188 -9.574 -0.708 1.00 0.00 C ATOM 427 C TYR A 33 -2.518 -8.537 0.211 1.00 0.00 C ATOM 428 O TYR A 33 -3.167 -7.568 0.597 1.00 0.00 O ATOM 429 CB TYR A 33 -3.960 -10.630 0.108 1.00 0.00 C ATOM 430 CG TYR A 33 -4.870 -11.528 -0.717 1.00 0.00 C ATOM 431 CD1 TYR A 33 -4.340 -12.647 -1.400 1.00 0.00 C ATOM 432 CD2 TYR A 33 -6.255 -11.253 -0.799 1.00 0.00 C ATOM 433 CE1 TYR A 33 -5.184 -13.475 -2.169 1.00 0.00 C ATOM 434 CE2 TYR A 33 -7.104 -12.100 -1.541 1.00 0.00 C ATOM 435 CZ TYR A 33 -6.567 -13.202 -2.241 1.00 0.00 C ATOM 436 OH TYR A 33 -7.388 -14.000 -2.986 1.00 0.00 O ATOM 0 H TYR A 33 -1.981 -11.157 -1.319 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.902 -9.030 -1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.242 -11.254 0.641 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.561 -10.120 0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.285 -12.868 -1.333 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -6.664 -10.392 -0.292 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.772 -14.318 -2.703 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -8.166 -11.905 -1.574 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.309 -13.670 -2.924 1.00 0.00 H new ATOM 446 N TYR A 34 -1.245 -8.739 0.590 1.00 0.00 N ATOM 447 CA TYR A 34 -0.497 -7.854 1.480 1.00 0.00 C ATOM 448 C TYR A 34 0.640 -7.176 0.706 1.00 0.00 C ATOM 449 O TYR A 34 1.773 -7.656 0.712 1.00 0.00 O ATOM 450 CB TYR A 34 -0.009 -8.635 2.719 1.00 0.00 C ATOM 451 CG TYR A 34 0.452 -7.737 3.857 1.00 0.00 C ATOM 452 CD1 TYR A 34 -0.508 -7.072 4.655 1.00 0.00 C ATOM 453 CD2 TYR A 34 1.829 -7.533 4.108 1.00 0.00 C ATOM 454 CE1 TYR A 34 -0.098 -6.247 5.722 1.00 0.00 C ATOM 455 CE2 TYR A 34 2.239 -6.706 5.176 1.00 0.00 C ATOM 456 CZ TYR A 34 1.276 -6.084 6.000 1.00 0.00 C ATOM 457 OH TYR A 34 1.673 -5.335 7.071 1.00 0.00 O ATOM 0 H TYR A 34 -0.701 -9.542 0.275 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.145 -7.059 1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.815 -9.276 3.076 1.00 0.00 H new ATOM 0 HB3 TYR A 34 0.813 -9.289 2.427 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -1.560 -7.197 4.446 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.568 -8.011 3.482 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -0.835 -5.740 6.327 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.291 -6.549 5.363 1.00 0.00 H new ATOM 0 HH TYR A 34 2.232 -4.592 6.761 1.00 0.00 H new ATOM 467 N SER A 35 0.326 -6.040 0.067 1.00 0.00 N ATOM 468 CA SER A 35 1.295 -5.051 -0.409 1.00 0.00 C ATOM 469 C SER A 35 1.039 -3.741 0.345 1.00 0.00 C ATOM 470 O SER A 35 -0.114 -3.330 0.478 1.00 0.00 O ATOM 471 CB SER A 35 1.247 -4.869 -1.938 1.00 0.00 C ATOM 472 OG SER A 35 1.419 -6.106 -2.596 1.00 0.00 O ATOM 0 H SER A 35 -0.639 -5.779 -0.137 1.00 0.00 H new ATOM 0 HA SER A 35 2.307 -5.401 -0.202 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.293 -4.428 -2.226 1.00 0.00 H new ATOM 0 HB3 SER A 35 2.027 -4.174 -2.251 1.00 0.00 H new ATOM 0 HG SER A 35 2.143 -6.030 -3.252 1.00 0.00 H new ATOM 478 N GLN A 36 2.103 -3.116 0.873 1.00 0.00 N ATOM 479 CA GLN A 36 2.034 -2.042 1.863 1.00 0.00 C ATOM 480 C GLN A 36 3.038 -0.922 1.548 1.00 0.00 C ATOM 481 O GLN A 36 4.118 -1.176 1.020 1.00 0.00 O ATOM 482 CB GLN A 36 2.293 -2.651 3.253 1.00 0.00 C ATOM 483 CG GLN A 36 2.102 -1.627 4.383 1.00 0.00 C ATOM 484 CD GLN A 36 2.279 -2.245 5.770 1.00 0.00 C ATOM 485 OE1 GLN A 36 3.120 -3.122 5.962 1.00 0.00 O ATOM 486 NE2 GLN A 36 1.498 -1.779 6.748 1.00 0.00 N ATOM 0 H GLN A 36 3.060 -3.354 0.612 1.00 0.00 H new ATOM 0 HA GLN A 36 1.045 -1.585 1.839 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.618 -3.492 3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 36 3.308 -3.046 3.291 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.817 -0.814 4.257 1.00 0.00 H new ATOM 0 HG3 GLN A 36 1.106 -1.190 4.308 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.812 -1.051 6.550 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.588 -2.151 7.693 1.00 0.00 H new ATOM 495 N CYS A 37 2.679 0.319 1.912 1.00 0.00 N ATOM 496 CA CYS A 37 3.501 1.517 1.773 1.00 0.00 C ATOM 497 C CYS A 37 4.654 1.513 2.781 1.00 0.00 C ATOM 498 O CYS A 37 4.402 1.512 3.983 1.00 0.00 O ATOM 499 CB CYS A 37 2.614 2.756 1.971 1.00 0.00 C ATOM 500 SG CYS A 37 1.398 3.012 0.656 1.00 0.00 S ATOM 0 H CYS A 37 1.769 0.516 2.328 1.00 0.00 H new ATOM 0 HA CYS A 37 3.939 1.536 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.090 2.666 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.251 3.638 2.039 1.00 0.00 H new ATOM 505 N LEU A 38 5.906 1.512 2.294 1.00 0.00 N ATOM 506 CA LEU A 38 7.127 1.433 3.093 1.00 0.00 C ATOM 507 C LEU A 38 8.244 2.263 2.441 1.00 0.00 C ATOM 508 O LEU A 38 8.243 2.384 1.195 1.00 0.00 O ATOM 509 CB LEU A 38 7.561 -0.040 3.250 1.00 0.00 C ATOM 510 CG LEU A 38 6.563 -0.931 4.021 1.00 0.00 C ATOM 511 CD1 LEU A 38 7.036 -2.392 3.997 1.00 0.00 C ATOM 512 CD2 LEU A 38 6.396 -0.483 5.484 1.00 0.00 C ATOM 513 OXT LEU A 38 9.099 2.761 3.206 1.00 0.00 O ATOM 0 H LEU A 38 6.096 1.569 1.293 1.00 0.00 H new ATOM 0 HA LEU A 38 6.930 1.843 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.716 -0.466 2.259 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.522 -0.068 3.763 1.00 0.00 H new ATOM 0 HG LEU A 38 5.598 -0.836 3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.326 -3.013 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.101 -2.737 2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.017 -2.464 4.466 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.685 -1.139 5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 38 7.359 -0.534 5.992 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.026 0.542 5.511 1.00 0.00 H new