USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 hydrogens (3 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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -6.28! C(o=-6.3!,f=-10!) USER MOD Single : A 19 THR OG1 : rot -160:sc= -1.87 USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= -0.375 (180deg=-1.7) USER MOD Single : A 28 SER OG : rot -40:sc= 0.00176 USER MOD Single : A 33 HIS : no HD1:sc= -4.03 K(o=-4,f=-2.8!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 11.727 3.848 -4.544 1.00 0.00 C HETATM 2 O ACE A 12 10.875 4.489 -3.960 1.00 0.00 O HETATM 3 CH3 ACE A 12 13.146 4.392 -4.724 1.00 0.00 C HETATM 0 H1 ACE A 12 13.858 3.716 -4.251 1.00 0.00 H new HETATM 0 H2 ACE A 12 13.373 4.472 -5.787 1.00 0.00 H new HETATM 0 H3 ACE A 12 13.219 5.377 -4.263 1.00 0.00 H new ATOM 7 N GLU A 13 11.466 2.668 -5.039 1.00 0.00 N ATOM 8 CA GLU A 13 10.103 2.082 -4.894 1.00 0.00 C ATOM 9 C GLU A 13 10.183 0.731 -4.175 1.00 0.00 C ATOM 10 O GLU A 13 9.631 -0.250 -4.629 1.00 0.00 O ATOM 11 CB GLU A 13 9.597 1.905 -6.324 1.00 0.00 C ATOM 12 CG GLU A 13 9.496 3.273 -7.002 1.00 0.00 C ATOM 13 CD GLU A 13 9.266 3.084 -8.503 1.00 0.00 C ATOM 14 OE1 GLU A 13 9.501 1.989 -8.986 1.00 0.00 O ATOM 15 OE2 GLU A 13 8.858 4.039 -9.143 1.00 0.00 O ATOM 0 H GLU A 13 12.138 2.085 -5.538 1.00 0.00 H new ATOM 0 HA GLU A 13 9.439 2.714 -4.304 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.274 1.259 -6.883 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.622 1.417 -6.319 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.677 3.846 -6.567 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.409 3.843 -6.832 1.00 0.00 H new ATOM 22 N PRO A 14 10.877 0.733 -3.071 1.00 0.00 N ATOM 23 CA PRO A 14 11.044 -0.505 -2.265 1.00 0.00 C ATOM 24 C PRO A 14 9.735 -0.874 -1.557 1.00 0.00 C ATOM 25 O PRO A 14 9.569 -1.976 -1.073 1.00 0.00 O ATOM 26 CB PRO A 14 12.114 -0.122 -1.247 1.00 0.00 C ATOM 27 CG PRO A 14 12.021 1.367 -1.132 1.00 0.00 C ATOM 28 CD PRO A 14 11.568 1.880 -2.472 1.00 0.00 C ATOM 0 HA PRO A 14 11.316 -1.371 -2.868 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.936 -0.604 -0.286 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.105 -0.431 -1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.316 1.651 -0.351 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.986 1.795 -0.861 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.903 2.738 -2.368 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.411 2.202 -3.083 1.00 0.00 H new ATOM 36 N TYR A 15 8.812 0.042 -1.485 1.00 0.00 N ATOM 37 CA TYR A 15 7.518 -0.249 -0.800 1.00 0.00 C ATOM 38 C TYR A 15 6.551 -0.962 -1.748 1.00 0.00 C ATOM 39 O TYR A 15 5.527 -1.466 -1.333 1.00 0.00 O ATOM 40 CB TYR A 15 6.961 1.118 -0.411 1.00 0.00 C ATOM 41 CG TYR A 15 6.724 1.932 -1.660 1.00 0.00 C ATOM 42 CD1 TYR A 15 5.541 1.764 -2.389 1.00 0.00 C ATOM 43 CD2 TYR A 15 7.688 2.851 -2.091 1.00 0.00 C ATOM 44 CE1 TYR A 15 5.321 2.514 -3.550 1.00 0.00 C ATOM 45 CE2 TYR A 15 7.469 3.600 -3.253 1.00 0.00 C ATOM 46 CZ TYR A 15 6.285 3.432 -3.983 1.00 0.00 C ATOM 47 OH TYR A 15 6.070 4.170 -5.129 1.00 0.00 O ATOM 0 H TYR A 15 8.896 0.982 -1.871 1.00 0.00 H new ATOM 0 HA TYR A 15 7.654 -0.903 0.062 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.030 1.000 0.143 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.660 1.635 0.247 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.798 1.055 -2.055 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.600 2.982 -1.527 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.408 2.385 -4.112 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.213 4.308 -3.587 1.00 0.00 H new ATOM 0 HH TYR A 15 6.837 4.760 -5.287 1.00 0.00 H new ATOM 57 N ASN A 16 6.862 -0.999 -3.015 1.00 0.00 N ATOM 58 CA ASN A 16 5.955 -1.674 -3.991 1.00 0.00 C ATOM 59 C ASN A 16 5.394 -2.969 -3.393 1.00 0.00 C ATOM 60 O ASN A 16 4.327 -3.419 -3.759 1.00 0.00 O ATOM 61 CB ASN A 16 6.830 -1.995 -5.207 1.00 0.00 C ATOM 62 CG ASN A 16 7.219 -0.708 -5.944 1.00 0.00 C ATOM 63 OD1 ASN A 16 8.299 -0.619 -6.492 1.00 0.00 O ATOM 64 ND2 ASN A 16 6.383 0.294 -5.993 1.00 0.00 N ATOM 0 H ASN A 16 7.705 -0.591 -3.418 1.00 0.00 H new ATOM 0 HA ASN A 16 5.105 -1.044 -4.252 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.728 -2.523 -4.887 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.293 -2.660 -5.883 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.638 1.147 -6.490 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.475 0.223 -5.534 1.00 0.00 H new ATOM 71 N GLU A 17 6.104 -3.576 -2.482 1.00 0.00 N ATOM 72 CA GLU A 17 5.605 -4.841 -1.876 1.00 0.00 C ATOM 73 C GLU A 17 5.254 -4.629 -0.400 1.00 0.00 C ATOM 74 O GLU A 17 4.437 -5.334 0.159 1.00 0.00 O ATOM 75 CB GLU A 17 6.764 -5.826 -2.013 1.00 0.00 C ATOM 76 CG GLU A 17 7.019 -6.113 -3.495 1.00 0.00 C ATOM 77 CD GLU A 17 8.109 -7.179 -3.629 1.00 0.00 C ATOM 78 OE1 GLU A 17 8.794 -7.425 -2.650 1.00 0.00 O ATOM 79 OE2 GLU A 17 8.239 -7.731 -4.709 1.00 0.00 O ATOM 0 H GLU A 17 7.005 -3.251 -2.132 1.00 0.00 H new ATOM 0 HA GLU A 17 4.699 -5.200 -2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.662 -5.414 -1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.532 -6.752 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.101 -6.454 -3.973 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.324 -5.200 -4.006 1.00 0.00 H new ATOM 86 N TRP A 18 5.869 -3.670 0.239 1.00 0.00 N ATOM 87 CA TRP A 18 5.567 -3.429 1.681 1.00 0.00 C ATOM 88 C TRP A 18 4.189 -2.786 1.842 1.00 0.00 C ATOM 89 O TRP A 18 3.487 -3.047 2.799 1.00 0.00 O ATOM 90 CB TRP A 18 6.658 -2.475 2.168 1.00 0.00 C ATOM 91 CG TRP A 18 6.423 -2.150 3.609 1.00 0.00 C ATOM 92 CD1 TRP A 18 7.173 -2.598 4.641 1.00 0.00 C ATOM 93 CD2 TRP A 18 5.378 -1.319 4.195 1.00 0.00 C ATOM 94 NE1 TRP A 18 6.657 -2.097 5.822 1.00 0.00 N ATOM 95 CE2 TRP A 18 5.547 -1.306 5.599 1.00 0.00 C ATOM 96 CE3 TRP A 18 4.307 -0.587 3.650 1.00 0.00 C ATOM 97 CZ2 TRP A 18 4.687 -0.587 6.433 1.00 0.00 C ATOM 98 CZ3 TRP A 18 3.441 0.135 4.485 1.00 0.00 C ATOM 99 CH2 TRP A 18 3.628 0.133 5.873 1.00 0.00 C ATOM 0 H TRP A 18 6.564 -3.046 -0.172 1.00 0.00 H new ATOM 0 HA TRP A 18 5.552 -4.358 2.251 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.640 -2.932 2.042 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.652 -1.563 1.572 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.035 -3.243 4.557 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.048 -2.288 6.744 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.150 -0.581 2.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.839 -0.588 7.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.625 0.696 4.055 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.955 0.687 6.510 1.00 0.00 H new ATOM 110 N THR A 19 3.793 -1.943 0.928 1.00 0.00 N ATOM 111 CA THR A 19 2.458 -1.289 1.059 1.00 0.00 C ATOM 112 C THR A 19 1.417 -2.023 0.212 1.00 0.00 C ATOM 113 O THR A 19 0.247 -2.040 0.532 1.00 0.00 O ATOM 114 CB THR A 19 2.655 0.139 0.551 1.00 0.00 C ATOM 115 OG1 THR A 19 3.990 0.553 0.803 1.00 0.00 O ATOM 116 CG2 THR A 19 1.682 1.072 1.275 1.00 0.00 C ATOM 0 H THR A 19 4.330 -1.680 0.102 1.00 0.00 H new ATOM 0 HA THR A 19 2.096 -1.306 2.087 1.00 0.00 H new ATOM 0 HB THR A 19 2.464 0.175 -0.522 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.039 1.532 0.781 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.820 2.092 0.915 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.658 0.753 1.079 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.874 1.037 2.347 1.00 0.00 H new ATOM 124 N LEU A 20 1.826 -2.636 -0.864 1.00 0.00 N ATOM 125 CA LEU A 20 0.840 -3.366 -1.707 1.00 0.00 C ATOM 126 C LEU A 20 0.253 -4.524 -0.902 1.00 0.00 C ATOM 127 O LEU A 20 -0.925 -4.810 -0.970 1.00 0.00 O ATOM 128 CB LEU A 20 1.631 -3.883 -2.909 1.00 0.00 C ATOM 129 CG LEU A 20 1.815 -2.750 -3.925 1.00 0.00 C ATOM 130 CD1 LEU A 20 0.460 -2.381 -4.537 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.407 -1.529 -3.220 1.00 0.00 C ATOM 0 H LEU A 20 2.791 -2.663 -1.193 1.00 0.00 H new ATOM 0 HA LEU A 20 0.011 -2.735 -2.027 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.602 -4.257 -2.585 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.106 -4.719 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 20 2.489 -3.078 -4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.594 -1.575 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.038 -3.252 -5.039 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.218 -2.053 -3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.539 -0.722 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.732 -1.203 -2.429 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.373 -1.791 -2.788 1.00 0.00 H new ATOM 143 N GLU A 21 1.070 -5.180 -0.124 1.00 0.00 N ATOM 144 CA GLU A 21 0.566 -6.309 0.705 1.00 0.00 C ATOM 145 C GLU A 21 -0.429 -5.781 1.742 1.00 0.00 C ATOM 146 O GLU A 21 -1.363 -6.458 2.124 1.00 0.00 O ATOM 147 CB GLU A 21 1.810 -6.883 1.384 1.00 0.00 C ATOM 148 CG GLU A 21 1.434 -8.142 2.166 1.00 0.00 C ATOM 149 CD GLU A 21 2.653 -8.635 2.948 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.742 -8.160 2.669 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.477 -9.476 3.812 1.00 0.00 O ATOM 0 H GLU A 21 2.066 -4.982 -0.027 1.00 0.00 H new ATOM 0 HA GLU A 21 0.044 -7.065 0.119 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.568 -7.120 0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.245 -6.142 2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.612 -7.928 2.849 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.087 -8.918 1.483 1.00 0.00 H new ATOM 158 N LEU A 22 -0.241 -4.567 2.192 1.00 0.00 N ATOM 159 CA LEU A 22 -1.185 -3.989 3.194 1.00 0.00 C ATOM 160 C LEU A 22 -2.591 -3.956 2.606 1.00 0.00 C ATOM 161 O LEU A 22 -3.561 -4.274 3.264 1.00 0.00 O ATOM 162 CB LEU A 22 -0.675 -2.568 3.454 1.00 0.00 C ATOM 163 CG LEU A 22 0.482 -2.590 4.464 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.081 -2.491 5.883 1.00 0.00 C ATOM 165 CD2 LEU A 22 1.287 -3.886 4.321 1.00 0.00 C ATOM 0 H LEU A 22 0.523 -3.953 1.910 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.229 -4.572 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.341 -2.118 2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.486 -1.948 3.835 1.00 0.00 H new ATOM 0 HG LEU A 22 1.140 -1.743 4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.739 -2.506 6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.639 -1.561 5.989 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.744 -3.335 6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.104 -3.888 5.043 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.636 -4.741 4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.694 -3.952 3.312 1.00 0.00 H new ATOM 177 N LEU A 23 -2.708 -3.587 1.362 1.00 0.00 N ATOM 178 CA LEU A 23 -4.052 -3.557 0.730 1.00 0.00 C ATOM 179 C LEU A 23 -4.405 -4.954 0.234 1.00 0.00 C ATOM 180 O LEU A 23 -5.561 -5.321 0.149 1.00 0.00 O ATOM 181 CB LEU A 23 -3.938 -2.596 -0.446 1.00 0.00 C ATOM 182 CG LEU A 23 -4.031 -1.154 0.056 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.885 -0.879 1.032 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.932 -0.194 -1.130 1.00 0.00 C ATOM 0 H LEU A 23 -1.934 -3.306 0.759 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.828 -3.240 1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.992 -2.751 -0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.732 -2.792 -1.167 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.984 -1.007 0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.951 0.148 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.955 -1.563 1.878 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.932 -1.026 0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.998 0.834 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.979 -0.341 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.748 -0.390 -1.826 1.00 0.00 H new ATOM 196 N GLU A 24 -3.418 -5.746 -0.080 1.00 0.00 N ATOM 197 CA GLU A 24 -3.707 -7.124 -0.551 1.00 0.00 C ATOM 198 C GLU A 24 -4.670 -7.782 0.433 1.00 0.00 C ATOM 199 O GLU A 24 -5.449 -8.645 0.076 1.00 0.00 O ATOM 200 CB GLU A 24 -2.355 -7.837 -0.559 1.00 0.00 C ATOM 201 CG GLU A 24 -1.577 -7.436 -1.815 1.00 0.00 C ATOM 202 CD GLU A 24 -2.029 -8.300 -2.994 1.00 0.00 C ATOM 203 OE1 GLU A 24 -1.824 -9.502 -2.936 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.573 -7.746 -3.935 1.00 0.00 O ATOM 0 H GLU A 24 -2.430 -5.498 -0.031 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.169 -7.155 -1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.787 -7.574 0.333 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.501 -8.917 -0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.744 -6.382 -2.038 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.507 -7.561 -1.648 1.00 0.00 H new ATOM 211 N GLU A 25 -4.637 -7.362 1.671 1.00 0.00 N ATOM 212 CA GLU A 25 -5.571 -7.948 2.673 1.00 0.00 C ATOM 213 C GLU A 25 -6.873 -7.142 2.687 1.00 0.00 C ATOM 214 O GLU A 25 -7.881 -7.577 3.208 1.00 0.00 O ATOM 215 CB GLU A 25 -4.851 -7.849 4.020 1.00 0.00 C ATOM 216 CG GLU A 25 -4.566 -6.383 4.353 1.00 0.00 C ATOM 217 CD GLU A 25 -4.858 -6.136 5.834 1.00 0.00 C ATOM 218 OE1 GLU A 25 -5.255 -7.074 6.503 1.00 0.00 O ATOM 219 OE2 GLU A 25 -4.681 -5.011 6.274 1.00 0.00 O ATOM 0 H GLU A 25 -4.008 -6.643 2.028 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.831 -8.982 2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.463 -8.296 4.803 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.918 -8.411 3.985 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.526 -6.143 4.130 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.183 -5.731 3.735 1.00 0.00 H new ATOM 226 N LEU A 26 -6.862 -5.971 2.100 1.00 0.00 N ATOM 227 CA LEU A 26 -8.100 -5.145 2.060 1.00 0.00 C ATOM 228 C LEU A 26 -8.970 -5.600 0.886 1.00 0.00 C ATOM 229 O LEU A 26 -10.179 -5.667 0.983 1.00 0.00 O ATOM 230 CB LEU A 26 -7.615 -3.710 1.849 1.00 0.00 C ATOM 231 CG LEU A 26 -6.945 -3.198 3.128 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.396 -1.790 2.887 1.00 0.00 C ATOM 233 CD2 LEU A 26 -7.972 -3.157 4.263 1.00 0.00 C ATOM 0 H LEU A 26 -6.048 -5.555 1.648 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.699 -5.234 2.966 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.911 -3.672 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.455 -3.067 1.584 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.128 -3.866 3.402 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.919 -1.425 3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.664 -1.818 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.213 -1.123 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.495 -2.793 5.173 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.790 -2.490 3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.364 -4.159 4.435 1.00 0.00 H new ATOM 245 N LYS A 27 -8.361 -5.926 -0.223 1.00 0.00 N ATOM 246 CA LYS A 27 -9.151 -6.394 -1.398 1.00 0.00 C ATOM 247 C LYS A 27 -9.911 -7.661 -1.022 1.00 0.00 C ATOM 248 O LYS A 27 -11.093 -7.789 -1.265 1.00 0.00 O ATOM 249 CB LYS A 27 -8.118 -6.713 -2.476 1.00 0.00 C ATOM 250 CG LYS A 27 -8.825 -7.006 -3.801 1.00 0.00 C ATOM 251 CD LYS A 27 -8.002 -8.018 -4.604 1.00 0.00 C ATOM 252 CE LYS A 27 -8.736 -9.361 -4.654 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.664 -9.888 -3.261 1.00 0.00 N ATOM 0 H LYS A 27 -7.352 -5.888 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.875 -5.651 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.433 -5.873 -2.596 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.519 -7.572 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.824 -7.400 -3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.947 -6.086 -4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.837 -7.646 -5.615 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.021 -8.146 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.770 -9.235 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.263 -10.044 -5.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.658 -10.928 -3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.794 -9.546 -2.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.490 -9.558 -2.722 1.00 0.00 H new ATOM 267 N SER A 28 -9.232 -8.600 -0.420 1.00 0.00 N ATOM 268 CA SER A 28 -9.910 -9.859 -0.016 1.00 0.00 C ATOM 269 C SER A 28 -11.117 -9.512 0.848 1.00 0.00 C ATOM 270 O SER A 28 -12.157 -10.136 0.763 1.00 0.00 O ATOM 271 CB SER A 28 -8.866 -10.641 0.782 1.00 0.00 C ATOM 272 OG SER A 28 -8.542 -9.929 1.967 1.00 0.00 O ATOM 0 H SER A 28 -8.239 -8.547 -0.192 1.00 0.00 H new ATOM 0 HA SER A 28 -10.270 -10.443 -0.863 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.251 -11.629 1.033 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.970 -10.791 0.179 1.00 0.00 H new ATOM 0 HG SER A 28 -8.495 -8.970 1.770 1.00 0.00 H new ATOM 278 N GLU A 29 -10.999 -8.496 1.660 1.00 0.00 N ATOM 279 CA GLU A 29 -12.154 -8.090 2.503 1.00 0.00 C ATOM 280 C GLU A 29 -13.267 -7.610 1.578 1.00 0.00 C ATOM 281 O GLU A 29 -14.373 -8.112 1.598 1.00 0.00 O ATOM 282 CB GLU A 29 -11.639 -6.941 3.373 1.00 0.00 C ATOM 283 CG GLU A 29 -10.712 -7.495 4.454 1.00 0.00 C ATOM 284 CD GLU A 29 -11.503 -8.439 5.362 1.00 0.00 C ATOM 285 OE1 GLU A 29 -12.715 -8.306 5.408 1.00 0.00 O ATOM 286 OE2 GLU A 29 -10.884 -9.278 5.995 1.00 0.00 O ATOM 0 H GLU A 29 -10.156 -7.933 1.774 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.545 -8.898 3.121 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.105 -6.216 2.758 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.476 -6.415 3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.877 -8.026 3.996 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.288 -6.679 5.039 1.00 0.00 H new ATOM 293 N ALA A 30 -12.969 -6.662 0.735 1.00 0.00 N ATOM 294 CA ALA A 30 -14.002 -6.179 -0.216 1.00 0.00 C ATOM 295 C ALA A 30 -14.511 -7.377 -1.008 1.00 0.00 C ATOM 296 O ALA A 30 -15.699 -7.573 -1.166 1.00 0.00 O ATOM 297 CB ALA A 30 -13.282 -5.185 -1.125 1.00 0.00 C ATOM 0 H ALA A 30 -12.060 -6.204 0.665 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.856 -5.707 0.270 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.985 -4.785 -1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.879 -4.369 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.467 -5.690 -1.644 1.00 0.00 H new ATOM 303 N VAL A 31 -13.615 -8.207 -1.475 1.00 0.00 N ATOM 304 CA VAL A 31 -14.058 -9.417 -2.217 1.00 0.00 C ATOM 305 C VAL A 31 -14.829 -10.312 -1.249 1.00 0.00 C ATOM 306 O VAL A 31 -15.744 -11.021 -1.622 1.00 0.00 O ATOM 307 CB VAL A 31 -12.775 -10.103 -2.684 1.00 0.00 C ATOM 308 CG1 VAL A 31 -13.128 -11.415 -3.389 1.00 0.00 C ATOM 309 CG2 VAL A 31 -12.031 -9.185 -3.654 1.00 0.00 C ATOM 0 H VAL A 31 -12.606 -8.099 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.706 -9.191 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.139 -10.313 -1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.214 -11.906 -3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.659 -12.069 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.763 -11.206 -4.250 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.116 -9.674 -3.988 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.665 -8.975 -4.515 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.781 -8.251 -3.151 1.00 0.00 H new ATOM 319 N ARG A 32 -14.466 -10.260 0.005 1.00 0.00 N ATOM 320 CA ARG A 32 -15.166 -11.078 1.032 1.00 0.00 C ATOM 321 C ARG A 32 -16.519 -10.442 1.358 1.00 0.00 C ATOM 322 O ARG A 32 -17.452 -11.106 1.761 1.00 0.00 O ATOM 323 CB ARG A 32 -14.252 -11.028 2.258 1.00 0.00 C ATOM 324 CG ARG A 32 -13.206 -12.139 2.167 1.00 0.00 C ATOM 325 CD ARG A 32 -12.006 -11.778 3.046 1.00 0.00 C ATOM 326 NE ARG A 32 -11.085 -12.943 2.939 1.00 0.00 N ATOM 327 CZ ARG A 32 -10.187 -13.149 3.863 1.00 0.00 C ATOM 328 NH1 ARG A 32 -10.509 -13.027 5.121 1.00 0.00 N ATOM 329 NH2 ARG A 32 -8.967 -13.471 3.530 1.00 0.00 N ATOM 0 H ARG A 32 -13.707 -9.680 0.363 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.354 -12.099 0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.761 -10.057 2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.841 -11.144 3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.636 -13.087 2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.887 -12.270 1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.526 -10.862 2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.310 -11.609 4.079 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.156 -13.579 2.145 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.461 -12.771 5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.808 -13.188 5.845 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.714 -13.562 2.546 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.266 -13.632 4.254 1.00 0.00 H new ATOM 343 N HIS A 33 -16.622 -9.152 1.190 1.00 0.00 N ATOM 344 CA HIS A 33 -17.905 -8.459 1.494 1.00 0.00 C ATOM 345 C HIS A 33 -18.242 -7.468 0.377 1.00 0.00 C ATOM 346 O HIS A 33 -17.886 -6.309 0.513 1.00 0.00 O ATOM 347 CB HIS A 33 -17.652 -7.724 2.814 1.00 0.00 C ATOM 348 CG HIS A 33 -16.917 -8.634 3.761 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.573 -9.577 4.537 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.582 -8.772 4.051 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.640 -10.235 5.249 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.410 -9.784 4.991 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.846 -7.888 -0.596 1.00 0.00 O ATOM 0 H HIS A 33 -15.872 -8.548 0.855 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.745 -9.149 1.569 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.069 -6.821 2.634 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.598 -7.410 3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.787 -8.185 3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -16.859 -11.031 5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.533 -10.111 5.396 1.00 0.00 H new TER 361 HIS A 33