USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 29 MET CE :methyl -172:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 35:sc= 0.814 USER MOD Single : A 8 THR OG1 : rot -8:sc= 0.964 USER MOD Single : A 9 ASN : amide:sc=-0.00363 X(o=-0.0036,f=-0.16) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.53! C(o=-1.5!,f=-2.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -9.33! C(o=-9.3!,f=-11!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= -1.23 (180deg=-2.95!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 2.914 -1.715 -6.354 1.00 0.00 N ATOM 18 CA ILE A 5 3.921 -0.626 -6.240 1.00 0.00 C ATOM 19 C ILE A 5 4.817 -0.888 -5.028 1.00 0.00 C ATOM 20 O ILE A 5 4.468 -1.634 -4.136 1.00 0.00 O ATOM 21 CB ILE A 5 3.221 0.720 -6.069 1.00 0.00 C ATOM 22 CG1 ILE A 5 1.907 0.731 -6.863 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.134 1.835 -6.577 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.414 2.172 -7.031 1.00 0.00 C ATOM 0 HA ILE A 5 4.524 -0.602 -7.148 1.00 0.00 H new ATOM 0 HB ILE A 5 3.001 0.879 -5.013 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.058 0.272 -7.840 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.154 0.137 -6.345 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.636 2.797 -6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.063 1.833 -6.007 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.356 1.672 -7.632 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.481 2.174 -7.595 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.246 2.616 -6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.164 2.753 -7.568 1.00 0.00 H new ATOM 36 N SER A 6 5.968 -0.276 -4.989 1.00 0.00 N ATOM 37 CA SER A 6 6.885 -0.487 -3.833 1.00 0.00 C ATOM 38 C SER A 6 6.666 0.624 -2.807 1.00 0.00 C ATOM 39 O SER A 6 6.354 1.747 -3.151 1.00 0.00 O ATOM 40 CB SER A 6 8.336 -0.459 -4.316 1.00 0.00 C ATOM 41 OG SER A 6 9.128 -1.277 -3.465 1.00 0.00 O ATOM 0 H SER A 6 6.314 0.361 -5.707 1.00 0.00 H new ATOM 0 HA SER A 6 6.678 -1.454 -3.375 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.397 -0.817 -5.344 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.714 0.564 -4.312 1.00 0.00 H new ATOM 0 HG SER A 6 8.600 -2.047 -3.167 1.00 0.00 H new ATOM 47 N CYS A 7 6.822 0.320 -1.550 1.00 0.00 N ATOM 48 CA CYS A 7 6.614 1.362 -0.507 1.00 0.00 C ATOM 49 C CYS A 7 7.581 1.127 0.655 1.00 0.00 C ATOM 50 O CYS A 7 8.355 0.191 0.656 1.00 0.00 O ATOM 51 CB CYS A 7 5.176 1.282 0.006 1.00 0.00 C ATOM 52 SG CYS A 7 4.748 -0.447 0.328 1.00 0.00 S ATOM 0 H CYS A 7 7.084 -0.602 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 7 6.798 2.347 -0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.070 1.870 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.492 1.707 -0.729 1.00 0.00 H new ATOM 57 N THR A 8 7.534 1.972 1.648 1.00 0.00 N ATOM 58 CA THR A 8 8.440 1.808 2.818 1.00 0.00 C ATOM 59 C THR A 8 7.671 2.149 4.097 1.00 0.00 C ATOM 60 O THR A 8 8.245 2.314 5.154 1.00 0.00 O ATOM 61 CB THR A 8 9.638 2.749 2.674 1.00 0.00 C ATOM 62 OG1 THR A 8 10.395 2.737 3.877 1.00 0.00 O ATOM 63 CG2 THR A 8 9.145 4.169 2.393 1.00 0.00 C ATOM 0 H THR A 8 6.904 2.772 1.699 1.00 0.00 H new ATOM 0 HA THR A 8 8.796 0.779 2.866 1.00 0.00 H new ATOM 0 HB THR A 8 10.264 2.415 1.847 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.908 2.237 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.000 4.837 2.291 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.566 4.177 1.470 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.517 4.506 3.218 1.00 0.00 H new ATOM 71 N ASN A 9 6.373 2.255 4.005 1.00 0.00 N ATOM 72 CA ASN A 9 5.560 2.583 5.210 1.00 0.00 C ATOM 73 C ASN A 9 4.104 2.184 4.961 1.00 0.00 C ATOM 74 O ASN A 9 3.694 1.969 3.839 1.00 0.00 O ATOM 75 CB ASN A 9 5.635 4.087 5.486 1.00 0.00 C ATOM 76 CG ASN A 9 5.800 4.324 6.989 1.00 0.00 C ATOM 77 OD1 ASN A 9 6.745 3.853 7.590 1.00 0.00 O ATOM 78 ND2 ASN A 9 4.914 5.040 7.626 1.00 0.00 N ATOM 0 H ASN A 9 5.840 2.128 3.145 1.00 0.00 H new ATOM 0 HA ASN A 9 5.948 2.038 6.070 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.473 4.525 4.944 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.731 4.579 5.127 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.015 5.204 8.628 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.120 5.436 7.122 1.00 0.00 H new ATOM 85 N GLU A 10 3.321 2.082 5.997 1.00 0.00 N ATOM 86 CA GLU A 10 1.893 1.694 5.816 1.00 0.00 C ATOM 87 C GLU A 10 1.150 2.803 5.066 1.00 0.00 C ATOM 88 O GLU A 10 0.425 2.552 4.123 1.00 0.00 O ATOM 89 CB GLU A 10 1.246 1.484 7.188 1.00 0.00 C ATOM 90 CG GLU A 10 0.059 0.529 7.054 1.00 0.00 C ATOM 91 CD GLU A 10 -0.505 0.216 8.441 1.00 0.00 C ATOM 92 OE1 GLU A 10 0.265 0.218 9.388 1.00 0.00 O ATOM 93 OE2 GLU A 10 -1.698 -0.022 8.534 1.00 0.00 O ATOM 0 H GLU A 10 3.607 2.250 6.962 1.00 0.00 H new ATOM 0 HA GLU A 10 1.838 0.770 5.241 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.976 1.077 7.887 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.913 2.439 7.595 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.713 0.977 6.429 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.373 -0.391 6.562 1.00 0.00 H new ATOM 100 N LYS A 11 1.320 4.028 5.481 1.00 0.00 N ATOM 101 CA LYS A 11 0.617 5.153 4.800 1.00 0.00 C ATOM 102 C LYS A 11 1.194 5.360 3.396 1.00 0.00 C ATOM 103 O LYS A 11 0.706 6.172 2.633 1.00 0.00 O ATOM 104 CB LYS A 11 0.804 6.433 5.618 1.00 0.00 C ATOM 105 CG LYS A 11 -0.300 7.432 5.266 1.00 0.00 C ATOM 106 CD LYS A 11 -0.108 8.713 6.082 1.00 0.00 C ATOM 107 CE LYS A 11 1.232 9.356 5.717 1.00 0.00 C ATOM 108 NZ LYS A 11 2.164 9.257 6.876 1.00 0.00 N ATOM 0 H LYS A 11 1.916 4.299 6.263 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.444 4.916 4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.775 6.204 6.683 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.782 6.869 5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.273 7.659 4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.278 6.998 5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.923 9.409 5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.136 8.485 7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.662 8.858 4.848 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.084 10.401 5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.074 9.694 6.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.754 9.751 7.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.314 8.256 7.116 1.00 0.00 H new ATOM 122 N GLN A 12 2.226 4.644 3.045 1.00 0.00 N ATOM 123 CA GLN A 12 2.823 4.819 1.690 1.00 0.00 C ATOM 124 C GLN A 12 1.857 4.299 0.622 1.00 0.00 C ATOM 125 O GLN A 12 1.884 4.733 -0.512 1.00 0.00 O ATOM 126 CB GLN A 12 4.143 4.050 1.606 1.00 0.00 C ATOM 127 CG GLN A 12 5.254 4.874 2.258 1.00 0.00 C ATOM 128 CD GLN A 12 5.368 6.228 1.554 1.00 0.00 C ATOM 129 OE1 GLN A 12 4.644 7.152 1.866 1.00 0.00 O ATOM 130 NE2 GLN A 12 6.256 6.385 0.610 1.00 0.00 N ATOM 0 H GLN A 12 2.681 3.947 3.635 1.00 0.00 H new ATOM 0 HA GLN A 12 3.009 5.879 1.517 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.048 3.087 2.107 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.391 3.844 0.565 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.039 5.020 3.317 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.202 4.339 2.196 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.864 5.609 0.348 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.342 7.283 0.135 1.00 0.00 H new ATOM 139 N CYS A 13 1.004 3.374 0.969 1.00 0.00 N ATOM 140 CA CYS A 13 0.043 2.839 -0.040 1.00 0.00 C ATOM 141 C CYS A 13 -1.368 3.333 0.288 1.00 0.00 C ATOM 142 O CYS A 13 -2.344 2.861 -0.259 1.00 0.00 O ATOM 143 CB CYS A 13 0.063 1.308 -0.008 1.00 0.00 C ATOM 144 SG CYS A 13 1.761 0.725 0.229 1.00 0.00 S ATOM 0 H CYS A 13 0.930 2.967 1.901 1.00 0.00 H new ATOM 0 HA CYS A 13 0.332 3.186 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.573 0.943 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.342 0.910 -0.938 1.00 0.00 H new ATOM 149 N TYR A 14 -1.484 4.276 1.183 1.00 0.00 N ATOM 150 CA TYR A 14 -2.831 4.793 1.554 1.00 0.00 C ATOM 151 C TYR A 14 -3.374 5.724 0.462 1.00 0.00 C ATOM 152 O TYR A 14 -4.496 5.569 0.028 1.00 0.00 O ATOM 153 CB TYR A 14 -2.735 5.564 2.875 1.00 0.00 C ATOM 154 CG TYR A 14 -3.226 4.696 4.008 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.759 3.382 4.140 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.149 5.207 4.929 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.217 2.579 5.192 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.606 4.404 5.981 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.140 3.090 6.113 1.00 0.00 C ATOM 160 OH TYR A 14 -4.591 2.299 7.149 1.00 0.00 O ATOM 0 H TYR A 14 -0.703 4.711 1.674 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.510 3.948 1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.704 5.866 3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.329 6.476 2.819 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.046 2.988 3.431 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.508 6.220 4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.858 1.565 5.293 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.318 4.798 6.691 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.226 2.807 7.696 1.00 0.00 H new ATOM 170 N PRO A 15 -2.573 6.677 0.064 1.00 0.00 N ATOM 171 CA PRO A 15 -2.967 7.663 -0.960 1.00 0.00 C ATOM 172 C PRO A 15 -2.876 7.072 -2.371 1.00 0.00 C ATOM 173 O PRO A 15 -3.582 7.484 -3.270 1.00 0.00 O ATOM 174 CB PRO A 15 -1.947 8.792 -0.777 1.00 0.00 C ATOM 175 CG PRO A 15 -0.718 8.163 -0.080 1.00 0.00 C ATOM 176 CD PRO A 15 -1.205 6.864 0.590 1.00 0.00 C ATOM 0 HA PRO A 15 -4.000 7.993 -0.848 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.669 9.224 -1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.365 9.598 -0.174 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.071 7.954 -0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.300 8.847 0.659 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.562 6.020 0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.204 6.952 1.676 1.00 0.00 H new ATOM 184 N HIS A 16 -2.007 6.123 -2.580 1.00 0.00 N ATOM 185 CA HIS A 16 -1.870 5.531 -3.942 1.00 0.00 C ATOM 186 C HIS A 16 -2.976 4.486 -4.180 1.00 0.00 C ATOM 187 O HIS A 16 -3.617 4.477 -5.212 1.00 0.00 O ATOM 188 CB HIS A 16 -0.461 4.908 -4.077 1.00 0.00 C ATOM 189 CG HIS A 16 -0.528 3.433 -4.401 1.00 0.00 C ATOM 190 ND1 HIS A 16 -1.007 2.963 -5.614 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.173 2.317 -3.682 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.927 1.619 -5.589 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.426 1.175 -4.434 1.00 0.00 N ATOM 0 H HIS A 16 -1.387 5.732 -1.870 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.984 6.305 -4.701 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.093 5.427 -4.859 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.090 5.051 -3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.240 2.326 -2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.231 0.979 -6.404 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.264 0.206 -4.161 1.00 0.00 H new ATOM 201 N CYS A 17 -3.188 3.599 -3.248 1.00 0.00 N ATOM 202 CA CYS A 17 -4.231 2.552 -3.447 1.00 0.00 C ATOM 203 C CYS A 17 -5.628 3.116 -3.164 1.00 0.00 C ATOM 204 O CYS A 17 -6.597 2.710 -3.768 1.00 0.00 O ATOM 205 CB CYS A 17 -3.959 1.376 -2.510 1.00 0.00 C ATOM 206 SG CYS A 17 -3.119 0.062 -3.427 1.00 0.00 S ATOM 0 H CYS A 17 -2.687 3.553 -2.361 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.193 2.218 -4.484 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.344 1.700 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.895 1.004 -2.094 1.00 0.00 H new ATOM 211 N LYS A 18 -5.754 4.038 -2.253 1.00 0.00 N ATOM 212 CA LYS A 18 -7.108 4.590 -1.960 1.00 0.00 C ATOM 213 C LYS A 18 -7.703 5.204 -3.232 1.00 0.00 C ATOM 214 O LYS A 18 -8.865 5.023 -3.530 1.00 0.00 O ATOM 215 CB LYS A 18 -7.010 5.664 -0.875 1.00 0.00 C ATOM 216 CG LYS A 18 -8.415 6.160 -0.523 1.00 0.00 C ATOM 217 CD LYS A 18 -8.321 7.518 0.174 1.00 0.00 C ATOM 218 CE LYS A 18 -9.647 7.825 0.875 1.00 0.00 C ATOM 219 NZ LYS A 18 -9.383 8.588 2.128 1.00 0.00 N ATOM 0 H LYS A 18 -4.990 4.431 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.751 3.783 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.523 5.258 0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.396 6.494 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.018 6.245 -1.427 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.913 5.440 0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.507 7.511 0.899 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.093 8.297 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.294 8.402 0.215 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.172 6.898 1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.284 8.796 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.781 8.022 2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.900 9.479 1.896 1.00 0.00 H new ATOM 233 N LYS A 19 -6.922 5.937 -3.977 1.00 0.00 N ATOM 234 CA LYS A 19 -7.456 6.571 -5.219 1.00 0.00 C ATOM 235 C LYS A 19 -7.482 5.563 -6.375 1.00 0.00 C ATOM 236 O LYS A 19 -8.324 5.634 -7.247 1.00 0.00 O ATOM 237 CB LYS A 19 -6.568 7.755 -5.606 1.00 0.00 C ATOM 238 CG LYS A 19 -7.191 8.493 -6.792 1.00 0.00 C ATOM 239 CD LYS A 19 -8.367 9.341 -6.305 1.00 0.00 C ATOM 240 CE LYS A 19 -8.386 10.672 -7.058 1.00 0.00 C ATOM 241 NZ LYS A 19 -8.930 11.738 -6.170 1.00 0.00 N ATOM 0 H LYS A 19 -5.939 6.125 -3.781 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.473 6.911 -5.026 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.458 8.433 -4.759 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.569 7.405 -5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.445 9.127 -7.271 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.530 7.778 -7.541 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.304 8.808 -6.465 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.281 9.519 -5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.379 10.933 -7.382 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.997 10.585 -7.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.943 12.643 -6.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.898 11.489 -5.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.329 11.826 -5.326 1.00 0.00 H new ATOM 255 N GLU A 20 -6.561 4.638 -6.404 1.00 0.00 N ATOM 256 CA GLU A 20 -6.534 3.650 -7.522 1.00 0.00 C ATOM 257 C GLU A 20 -7.666 2.632 -7.363 1.00 0.00 C ATOM 258 O GLU A 20 -8.535 2.520 -8.204 1.00 0.00 O ATOM 259 CB GLU A 20 -5.191 2.920 -7.520 1.00 0.00 C ATOM 260 CG GLU A 20 -4.741 2.676 -8.961 1.00 0.00 C ATOM 261 CD GLU A 20 -3.651 1.603 -8.983 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.490 0.929 -7.979 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.995 1.474 -10.004 1.00 0.00 O ATOM 0 H GLU A 20 -5.828 4.523 -5.704 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.667 4.180 -8.465 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.444 3.511 -6.990 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.281 1.972 -6.990 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.589 2.360 -9.569 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.364 3.601 -9.397 1.00 0.00 H new ATOM 270 N THR A 21 -7.652 1.879 -6.300 1.00 0.00 N ATOM 271 CA THR A 21 -8.716 0.854 -6.096 1.00 0.00 C ATOM 272 C THR A 21 -9.905 1.470 -5.354 1.00 0.00 C ATOM 273 O THR A 21 -11.042 1.103 -5.575 1.00 0.00 O ATOM 274 CB THR A 21 -8.152 -0.302 -5.266 1.00 0.00 C ATOM 275 OG1 THR A 21 -6.993 0.139 -4.571 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.783 -1.466 -6.186 1.00 0.00 C ATOM 0 H THR A 21 -6.950 1.928 -5.562 1.00 0.00 H new ATOM 0 HA THR A 21 -9.049 0.489 -7.068 1.00 0.00 H new ATOM 0 HB THR A 21 -8.904 -0.634 -4.550 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.631 -0.599 -4.037 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.382 -2.287 -5.591 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.672 -1.804 -6.719 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.032 -1.138 -6.905 1.00 0.00 H new ATOM 284 N GLY A 22 -9.657 2.399 -4.473 1.00 0.00 N ATOM 285 CA GLY A 22 -10.781 3.027 -3.720 1.00 0.00 C ATOM 286 C GLY A 22 -10.689 2.629 -2.247 1.00 0.00 C ATOM 287 O GLY A 22 -11.231 3.286 -1.380 1.00 0.00 O ATOM 0 H GLY A 22 -8.728 2.750 -4.242 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.738 4.112 -3.819 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.736 2.706 -4.136 1.00 0.00 H new ATOM 291 N TYR A 23 -10.004 1.558 -1.957 1.00 0.00 N ATOM 292 CA TYR A 23 -9.874 1.115 -0.541 1.00 0.00 C ATOM 293 C TYR A 23 -8.525 1.589 0.014 1.00 0.00 C ATOM 294 O TYR A 23 -7.486 1.178 -0.465 1.00 0.00 O ATOM 295 CB TYR A 23 -9.938 -0.414 -0.480 1.00 0.00 C ATOM 296 CG TYR A 23 -11.370 -0.854 -0.290 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.398 -0.221 -0.999 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.669 -1.896 0.596 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.725 -0.629 -0.822 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.997 -2.304 0.773 1.00 0.00 C ATOM 301 CZ TYR A 23 -14.024 -1.671 0.064 1.00 0.00 C ATOM 302 OH TYR A 23 -15.332 -2.074 0.239 1.00 0.00 O ATOM 0 H TYR A 23 -9.528 0.970 -2.641 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.685 1.538 0.052 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.534 -0.842 -1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.322 -0.781 0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.167 0.582 -1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.876 -2.385 1.143 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.518 -0.140 -1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.228 -3.107 1.457 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.364 -2.808 0.887 1.00 0.00 H new ATOM 312 N PRO A 24 -8.574 2.438 1.012 1.00 0.00 N ATOM 313 CA PRO A 24 -7.357 2.976 1.648 1.00 0.00 C ATOM 314 C PRO A 24 -6.740 1.923 2.572 1.00 0.00 C ATOM 315 O PRO A 24 -5.584 2.000 2.936 1.00 0.00 O ATOM 316 CB PRO A 24 -7.868 4.177 2.448 1.00 0.00 C ATOM 317 CG PRO A 24 -9.377 3.933 2.684 1.00 0.00 C ATOM 318 CD PRO A 24 -9.834 2.938 1.600 1.00 0.00 C ATOM 0 HA PRO A 24 -6.581 3.251 0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.336 4.268 3.395 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.705 5.106 1.901 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.553 3.529 3.681 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.936 4.866 2.615 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.423 2.127 2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.458 3.425 0.850 1.00 0.00 H new ATOM 326 N ASN A 25 -7.506 0.935 2.949 1.00 0.00 N ATOM 327 CA ASN A 25 -6.970 -0.127 3.843 1.00 0.00 C ATOM 328 C ASN A 25 -5.826 -0.856 3.134 1.00 0.00 C ATOM 329 O ASN A 25 -6.034 -1.831 2.438 1.00 0.00 O ATOM 330 CB ASN A 25 -8.085 -1.122 4.176 1.00 0.00 C ATOM 331 CG ASN A 25 -8.992 -0.528 5.256 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.641 -0.514 6.419 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.152 -0.036 4.919 1.00 0.00 N ATOM 0 H ASN A 25 -8.482 0.819 2.675 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.599 0.322 4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.666 -1.347 3.281 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.656 -2.062 4.523 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.764 0.360 5.632 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.447 -0.048 3.943 1.00 0.00 H new ATOM 340 N ALA A 26 -4.619 -0.389 3.304 1.00 0.00 N ATOM 341 CA ALA A 26 -3.463 -1.054 2.638 1.00 0.00 C ATOM 342 C ALA A 26 -2.259 -1.054 3.583 1.00 0.00 C ATOM 343 O ALA A 26 -2.011 -0.097 4.289 1.00 0.00 O ATOM 344 CB ALA A 26 -3.107 -0.294 1.357 1.00 0.00 C ATOM 0 H ALA A 26 -4.384 0.423 3.874 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.729 -2.082 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.262 -0.779 0.869 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.964 -0.295 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.841 0.734 1.605 1.00 0.00 H new ATOM 350 N LYS A 27 -1.511 -2.123 3.601 1.00 0.00 N ATOM 351 CA LYS A 27 -0.323 -2.188 4.498 1.00 0.00 C ATOM 352 C LYS A 27 0.939 -2.389 3.657 1.00 0.00 C ATOM 353 O LYS A 27 0.918 -3.056 2.641 1.00 0.00 O ATOM 354 CB LYS A 27 -0.479 -3.364 5.464 1.00 0.00 C ATOM 355 CG LYS A 27 -1.834 -3.271 6.164 1.00 0.00 C ATOM 356 CD LYS A 27 -2.586 -4.592 5.993 1.00 0.00 C ATOM 357 CE LYS A 27 -1.770 -5.730 6.606 1.00 0.00 C ATOM 358 NZ LYS A 27 -1.063 -6.476 5.527 1.00 0.00 N ATOM 0 H LYS A 27 -1.671 -2.955 3.033 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.242 -1.259 5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.401 -4.307 4.922 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.324 -3.353 6.200 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.694 -3.054 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.417 -2.451 5.744 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.562 -4.531 6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.763 -4.787 4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.048 -5.331 7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.425 -6.404 7.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.181 -7.498 5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.463 -6.213 4.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.051 -6.238 5.546 1.00 0.00 H new ATOM 372 N CYS A 28 2.038 -1.820 4.069 1.00 0.00 N ATOM 373 CA CYS A 28 3.295 -1.983 3.288 1.00 0.00 C ATOM 374 C CYS A 28 4.165 -3.064 3.934 1.00 0.00 C ATOM 375 O CYS A 28 4.376 -3.074 5.130 1.00 0.00 O ATOM 376 CB CYS A 28 4.057 -0.658 3.262 1.00 0.00 C ATOM 377 SG CYS A 28 5.492 -0.808 2.170 1.00 0.00 S ATOM 0 H CYS A 28 2.120 -1.250 4.911 1.00 0.00 H new ATOM 0 HA CYS A 28 3.051 -2.279 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.404 0.142 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.379 -0.392 4.269 1.00 0.00 H new ATOM 382 N MET A 29 4.670 -3.973 3.146 1.00 0.00 N ATOM 383 CA MET A 29 5.528 -5.057 3.700 1.00 0.00 C ATOM 384 C MET A 29 6.613 -5.410 2.681 1.00 0.00 C ATOM 385 O MET A 29 6.366 -5.467 1.492 1.00 0.00 O ATOM 386 CB MET A 29 4.669 -6.293 3.981 1.00 0.00 C ATOM 387 CG MET A 29 4.943 -6.799 5.399 1.00 0.00 C ATOM 388 SD MET A 29 5.732 -8.426 5.315 1.00 0.00 S ATOM 389 CE MET A 29 7.138 -8.053 6.391 1.00 0.00 C ATOM 0 H MET A 29 4.524 -4.011 2.137 1.00 0.00 H new ATOM 0 HA MET A 29 5.992 -4.721 4.627 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.613 -6.047 3.870 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.892 -7.075 3.256 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.587 -6.097 5.929 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.011 -6.863 5.961 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.843 -8.884 6.369 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.633 -7.147 6.041 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.785 -7.903 7.411 1.00 0.00 H new ATOM 399 N ASN A 30 7.813 -5.647 3.137 1.00 0.00 N ATOM 400 CA ASN A 30 8.918 -5.999 2.199 1.00 0.00 C ATOM 401 C ASN A 30 8.843 -5.118 0.947 1.00 0.00 C ATOM 402 O ASN A 30 8.665 -5.600 -0.153 1.00 0.00 O ATOM 403 CB ASN A 30 8.795 -7.470 1.796 1.00 0.00 C ATOM 404 CG ASN A 30 9.737 -8.314 2.657 1.00 0.00 C ATOM 405 OD1 ASN A 30 10.562 -9.041 2.141 1.00 0.00 O ATOM 406 ND2 ASN A 30 9.649 -8.247 3.958 1.00 0.00 N ATOM 0 H ASN A 30 8.077 -5.612 4.122 1.00 0.00 H new ATOM 0 HA ASN A 30 9.874 -5.834 2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.767 -7.809 1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.042 -7.591 0.741 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.273 -8.805 4.541 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.956 -7.637 4.392 1.00 0.00 H new ATOM 413 N ARG A 31 8.988 -3.833 1.108 1.00 0.00 N ATOM 414 CA ARG A 31 8.936 -2.918 -0.069 1.00 0.00 C ATOM 415 C ARG A 31 7.799 -3.333 -1.009 1.00 0.00 C ATOM 416 O ARG A 31 7.995 -3.489 -2.199 1.00 0.00 O ATOM 417 CB ARG A 31 10.267 -2.984 -0.824 1.00 0.00 C ATOM 418 CG ARG A 31 11.427 -2.912 0.172 1.00 0.00 C ATOM 419 CD ARG A 31 12.071 -1.525 0.105 1.00 0.00 C ATOM 420 NE ARG A 31 13.342 -1.603 -0.667 1.00 0.00 N ATOM 421 CZ ARG A 31 14.457 -1.912 -0.062 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.928 -1.134 0.874 1.00 0.00 N ATOM 423 NH2 ARG A 31 15.100 -2.998 -0.395 1.00 0.00 N ATOM 0 H ARG A 31 9.141 -3.374 2.006 1.00 0.00 H new ATOM 0 HA ARG A 31 8.758 -1.900 0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.325 -3.908 -1.399 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.334 -2.161 -1.536 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.066 -3.109 1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 31 12.166 -3.679 -0.058 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.389 -0.818 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.267 -1.154 1.111 1.00 0.00 H new ATOM 0 HE ARG A 31 13.342 -1.415 -1.669 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.425 -0.285 1.133 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.799 -1.375 1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.731 -3.605 -1.127 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.971 -3.240 0.077 1.00 0.00 H new ATOM 437 N LYS A 32 6.613 -3.508 -0.494 1.00 0.00 N ATOM 438 CA LYS A 32 5.474 -3.906 -1.370 1.00 0.00 C ATOM 439 C LYS A 32 4.181 -3.267 -0.856 1.00 0.00 C ATOM 440 O LYS A 32 3.959 -3.166 0.333 1.00 0.00 O ATOM 441 CB LYS A 32 5.330 -5.429 -1.362 1.00 0.00 C ATOM 442 CG LYS A 32 5.053 -5.922 -2.783 1.00 0.00 C ATOM 443 CD LYS A 32 6.360 -6.390 -3.425 1.00 0.00 C ATOM 444 CE LYS A 32 6.324 -7.909 -3.606 1.00 0.00 C ATOM 445 NZ LYS A 32 7.582 -8.361 -4.265 1.00 0.00 N ATOM 0 H LYS A 32 6.383 -3.393 0.493 1.00 0.00 H new ATOM 0 HA LYS A 32 5.665 -3.565 -2.387 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.240 -5.889 -0.977 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.518 -5.725 -0.698 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.333 -6.740 -2.762 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.610 -5.123 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.499 -5.901 -4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.207 -6.108 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.211 -8.399 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.462 -8.194 -4.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.558 -9.393 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.671 -7.903 -5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.397 -8.102 -3.673 1.00 0.00 H new ATOM 459 N CYS A 33 3.324 -2.836 -1.741 1.00 0.00 N ATOM 460 CA CYS A 33 2.047 -2.205 -1.296 1.00 0.00 C ATOM 461 C CYS A 33 0.925 -3.245 -1.332 1.00 0.00 C ATOM 462 O CYS A 33 0.286 -3.447 -2.345 1.00 0.00 O ATOM 463 CB CYS A 33 1.689 -1.048 -2.232 1.00 0.00 C ATOM 464 SG CYS A 33 2.473 0.476 -1.646 1.00 0.00 S ATOM 0 H CYS A 33 3.452 -2.893 -2.751 1.00 0.00 H new ATOM 0 HA CYS A 33 2.168 -1.828 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.020 -1.272 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.607 -0.920 -2.271 1.00 0.00 H new ATOM 469 N LYS A 34 0.674 -3.903 -0.233 1.00 0.00 N ATOM 470 CA LYS A 34 -0.411 -4.923 -0.208 1.00 0.00 C ATOM 471 C LYS A 34 -1.723 -4.249 0.195 1.00 0.00 C ATOM 472 O LYS A 34 -2.045 -4.140 1.361 1.00 0.00 O ATOM 473 CB LYS A 34 -0.065 -6.018 0.803 1.00 0.00 C ATOM 474 CG LYS A 34 -0.089 -7.381 0.108 1.00 0.00 C ATOM 475 CD LYS A 34 -1.206 -8.241 0.704 1.00 0.00 C ATOM 476 CE LYS A 34 -2.209 -8.607 -0.390 1.00 0.00 C ATOM 477 NZ LYS A 34 -2.205 -10.083 -0.594 1.00 0.00 N ATOM 0 H LYS A 34 1.173 -3.778 0.648 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.516 -5.370 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.920 -5.834 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.778 -6.006 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.247 -7.252 -0.963 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.872 -7.880 0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.787 -9.145 1.145 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.708 -7.699 1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.207 -8.271 -0.110 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.951 -8.100 -1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.887 -10.332 -1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.254 -10.391 -0.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.471 -10.557 0.293 1.00 0.00 H new ATOM 491 N CYS A 35 -2.482 -3.793 -0.763 1.00 0.00 N ATOM 492 CA CYS A 35 -3.770 -3.118 -0.438 1.00 0.00 C ATOM 493 C CYS A 35 -4.899 -4.149 -0.408 1.00 0.00 C ATOM 494 O CYS A 35 -4.727 -5.286 -0.801 1.00 0.00 O ATOM 495 CB CYS A 35 -4.076 -2.064 -1.503 1.00 0.00 C ATOM 496 SG CYS A 35 -2.541 -1.241 -1.997 1.00 0.00 S ATOM 0 H CYS A 35 -2.266 -3.859 -1.758 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.689 -2.640 0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.545 -2.532 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.784 -1.333 -1.113 1.00 0.00 H new ATOM 501 N PHE A 36 -6.056 -3.759 0.053 1.00 0.00 N ATOM 502 CA PHE A 36 -7.199 -4.714 0.104 1.00 0.00 C ATOM 503 C PHE A 36 -7.945 -4.679 -1.231 1.00 0.00 C ATOM 504 O PHE A 36 -8.457 -5.678 -1.694 1.00 0.00 O ATOM 505 CB PHE A 36 -8.155 -4.307 1.231 1.00 0.00 C ATOM 506 CG PHE A 36 -7.536 -4.614 2.582 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.262 -5.192 2.669 1.00 0.00 C ATOM 508 CD2 PHE A 36 -8.248 -4.316 3.751 1.00 0.00 C ATOM 509 CE1 PHE A 36 -5.703 -5.469 3.921 1.00 0.00 C ATOM 510 CE2 PHE A 36 -7.687 -4.594 5.004 1.00 0.00 C ATOM 511 CZ PHE A 36 -6.415 -5.172 5.089 1.00 0.00 C ATOM 0 H PHE A 36 -6.259 -2.820 0.397 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.826 -5.721 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.380 -3.243 1.160 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.100 -4.840 1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.712 -5.424 1.769 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -9.230 -3.872 3.686 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.721 -5.913 3.987 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -8.236 -4.362 5.905 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.983 -5.389 6.055 1.00 0.00 H new