USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 17 SER OG : rot -75:sc= -0.503 USER MOD Set 1.2: A 20 THR OG1 : rot 75:sc= 1.25 USER MOD Set 2.1: A 9 ASN : amide:sc= 0.0421 K(o=-1.4,f=-7.3!) USER MOD Set 2.2: A 49 LYS NZ :NH3+ 154:sc= -1.48 (180deg=-4.47!) USER MOD Set 3.1: A 2 TYR OH : rot -108:sc= 0.904 USER MOD Set 3.2: A 4 THR OG1 : rot 180:sc= 0.908 USER MOD Single : A 6 GLN : amide:sc= -0.333 X(o=-0.33,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.712 K(o=-0.71,f=-3.1!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 161:sc= -0.0682 (180deg=-0.679) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.07 K(o=-2.1,f=-3.4!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 1.612 6.336 -12.186 1.00 0.00 N ATOM 21 CA TYR A 2 1.243 6.947 -10.878 1.00 0.00 C ATOM 22 C TYR A 2 -0.080 6.340 -10.397 1.00 0.00 C ATOM 23 O TYR A 2 -1.045 6.270 -11.132 1.00 0.00 O ATOM 24 CB TYR A 2 1.095 8.467 -11.058 1.00 0.00 C ATOM 25 CG TYR A 2 0.379 9.070 -9.867 1.00 0.00 C ATOM 26 CD1 TYR A 2 0.900 8.903 -8.579 1.00 0.00 C ATOM 27 CD2 TYR A 2 -0.808 9.794 -10.051 1.00 0.00 C ATOM 28 CE1 TYR A 2 0.237 9.457 -7.477 1.00 0.00 C ATOM 29 CE2 TYR A 2 -1.470 10.347 -8.950 1.00 0.00 C ATOM 30 CZ TYR A 2 -0.948 10.179 -7.663 1.00 0.00 C ATOM 31 OH TYR A 2 -1.601 10.725 -6.576 1.00 0.00 O ATOM 0 HA TYR A 2 2.017 6.748 -10.137 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.078 8.924 -11.170 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.539 8.680 -11.971 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.814 8.346 -8.435 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -1.211 9.925 -11.044 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.640 9.327 -6.483 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -2.384 10.904 -9.093 1.00 0.00 H new ATOM 0 HH TYR A 2 -2.422 10.220 -6.400 1.00 0.00 H new ATOM 41 N LEU A 3 -0.130 5.903 -9.164 1.00 0.00 N ATOM 42 CA LEU A 3 -1.386 5.299 -8.618 1.00 0.00 C ATOM 43 C LEU A 3 -1.586 5.775 -7.178 1.00 0.00 C ATOM 44 O LEU A 3 -0.784 5.506 -6.308 1.00 0.00 O ATOM 45 CB LEU A 3 -1.273 3.768 -8.628 1.00 0.00 C ATOM 46 CG LEU A 3 -1.179 3.244 -10.070 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.840 1.751 -10.038 1.00 0.00 C ATOM 48 CD2 LEU A 3 -2.517 3.452 -10.806 1.00 0.00 C ATOM 0 H LEU A 3 0.650 5.938 -8.507 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.232 5.605 -9.234 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.393 3.459 -8.064 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.139 3.330 -8.132 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.400 3.793 -10.600 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.772 1.372 -11.058 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.114 1.605 -9.532 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.621 1.212 -9.502 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.434 3.076 -11.826 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.307 2.913 -10.284 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.758 4.515 -10.830 1.00 0.00 H new ATOM 60 N THR A 4 -2.652 6.479 -6.919 1.00 0.00 N ATOM 61 CA THR A 4 -2.901 6.967 -5.534 1.00 0.00 C ATOM 62 C THR A 4 -3.265 5.780 -4.638 1.00 0.00 C ATOM 63 O THR A 4 -3.517 4.689 -5.110 1.00 0.00 O ATOM 64 CB THR A 4 -4.060 7.969 -5.552 1.00 0.00 C ATOM 65 OG1 THR A 4 -3.778 8.994 -6.495 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.239 8.588 -4.163 1.00 0.00 C ATOM 0 H THR A 4 -3.361 6.737 -7.605 1.00 0.00 H new ATOM 0 HA THR A 4 -2.005 7.453 -5.148 1.00 0.00 H new ATOM 0 HB THR A 4 -4.978 7.452 -5.832 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.518 9.637 -6.511 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.065 9.299 -4.185 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.456 7.802 -3.440 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.324 9.104 -3.874 1.00 0.00 H new ATOM 74 N LEU A 5 -3.298 5.985 -3.349 1.00 0.00 N ATOM 75 CA LEU A 5 -3.649 4.872 -2.417 1.00 0.00 C ATOM 76 C LEU A 5 -4.880 4.131 -2.942 1.00 0.00 C ATOM 77 O LEU A 5 -4.839 2.948 -3.215 1.00 0.00 O ATOM 78 CB LEU A 5 -3.962 5.459 -1.037 1.00 0.00 C ATOM 79 CG LEU A 5 -3.961 4.349 0.031 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.051 4.986 1.424 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.156 3.394 -0.178 1.00 0.00 C ATOM 0 H LEU A 5 -3.097 6.878 -2.899 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.813 4.176 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.223 6.219 -0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.933 5.953 -1.057 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.038 3.776 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.051 4.203 2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.195 5.643 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.971 5.565 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.138 2.617 0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.088 3.955 -0.103 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.087 2.935 -1.164 1.00 0.00 H new ATOM 93 N GLN A 6 -5.977 4.821 -3.069 1.00 0.00 N ATOM 94 CA GLN A 6 -7.225 4.169 -3.563 1.00 0.00 C ATOM 95 C GLN A 6 -6.916 3.285 -4.776 1.00 0.00 C ATOM 96 O GLN A 6 -6.952 2.072 -4.697 1.00 0.00 O ATOM 97 CB GLN A 6 -8.238 5.245 -3.963 1.00 0.00 C ATOM 98 CG GLN A 6 -8.814 5.894 -2.703 1.00 0.00 C ATOM 99 CD GLN A 6 -9.690 7.085 -3.096 1.00 0.00 C ATOM 100 OE1 GLN A 6 -9.664 8.113 -2.447 1.00 0.00 O ATOM 101 NE2 GLN A 6 -10.471 6.991 -4.136 1.00 0.00 N ATOM 0 H GLN A 6 -6.066 5.814 -2.851 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.639 3.549 -2.768 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.757 5.999 -4.586 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.039 4.804 -4.557 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.401 5.167 -2.143 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.006 6.223 -2.049 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.493 6.129 -4.681 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.060 7.780 -4.405 1.00 0.00 H new ATOM 110 N GLU A 7 -6.619 3.879 -5.898 1.00 0.00 N ATOM 111 CA GLU A 7 -6.315 3.071 -7.114 1.00 0.00 C ATOM 112 C GLU A 7 -5.191 2.078 -6.807 1.00 0.00 C ATOM 113 O GLU A 7 -5.297 0.900 -7.084 1.00 0.00 O ATOM 114 CB GLU A 7 -5.874 4.003 -8.246 1.00 0.00 C ATOM 115 CG GLU A 7 -7.090 4.746 -8.800 1.00 0.00 C ATOM 116 CD GLU A 7 -7.777 5.514 -7.670 1.00 0.00 C ATOM 117 OE1 GLU A 7 -7.157 6.417 -7.132 1.00 0.00 O ATOM 118 OE2 GLU A 7 -8.910 5.185 -7.359 1.00 0.00 O ATOM 0 H GLU A 7 -6.573 4.890 -6.027 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.208 2.523 -7.416 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.136 4.716 -7.878 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.394 3.428 -9.038 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.781 5.434 -9.587 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.787 4.039 -9.250 1.00 0.00 H new ATOM 125 N TRP A 8 -4.115 2.549 -6.241 1.00 0.00 N ATOM 126 CA TRP A 8 -2.975 1.642 -5.916 1.00 0.00 C ATOM 127 C TRP A 8 -3.493 0.365 -5.250 1.00 0.00 C ATOM 128 O TRP A 8 -3.003 -0.718 -5.502 1.00 0.00 O ATOM 129 CB TRP A 8 -2.022 2.365 -4.965 1.00 0.00 C ATOM 130 CG TRP A 8 -0.867 1.479 -4.632 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.298 1.427 -5.320 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.739 0.521 -3.542 1.00 0.00 C ATOM 133 NE1 TRP A 8 1.132 0.504 -4.717 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.538 -0.080 -3.620 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.597 0.119 -2.502 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.952 -1.042 -2.705 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.182 -0.853 -1.576 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.091 -1.431 -1.679 1.00 0.00 C ATOM 0 H TRP A 8 -3.974 3.527 -5.988 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.452 1.373 -6.834 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.664 3.286 -5.425 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.549 2.648 -4.054 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.537 2.011 -6.197 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.072 0.283 -5.044 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.579 0.560 -2.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.934 -1.485 -2.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.847 -1.156 -0.781 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.405 -2.177 -0.964 1.00 0.00 H new ATOM 149 N ASN A 9 -4.477 0.478 -4.396 1.00 0.00 N ATOM 150 CA ASN A 9 -5.019 -0.732 -3.708 1.00 0.00 C ATOM 151 C ASN A 9 -6.143 -1.347 -4.547 1.00 0.00 C ATOM 152 O ASN A 9 -6.276 -2.552 -4.634 1.00 0.00 O ATOM 153 CB ASN A 9 -5.573 -0.333 -2.338 1.00 0.00 C ATOM 154 CG ASN A 9 -5.871 -1.592 -1.521 1.00 0.00 C ATOM 155 OD1 ASN A 9 -5.120 -2.546 -1.558 1.00 0.00 O ATOM 156 ND2 ASN A 9 -6.943 -1.634 -0.778 1.00 0.00 N ATOM 0 H ASN A 9 -4.929 1.357 -4.145 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.219 -1.462 -3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.853 0.293 -1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.481 0.258 -2.459 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.150 -2.468 -0.228 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -7.574 -0.833 -0.747 1.00 0.00 H new ATOM 163 N ALA A 10 -6.957 -0.531 -5.155 1.00 0.00 N ATOM 164 CA ALA A 10 -8.078 -1.070 -5.977 1.00 0.00 C ATOM 165 C ALA A 10 -7.529 -1.952 -7.103 1.00 0.00 C ATOM 166 O ALA A 10 -8.245 -2.742 -7.686 1.00 0.00 O ATOM 167 CB ALA A 10 -8.871 0.093 -6.580 1.00 0.00 C ATOM 0 H ALA A 10 -6.895 0.487 -5.119 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.730 -1.670 -5.342 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.691 -0.299 -7.181 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.273 0.713 -5.779 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.214 0.694 -7.209 1.00 0.00 H new ATOM 173 N ARG A 11 -6.267 -1.824 -7.420 1.00 0.00 N ATOM 174 CA ARG A 11 -5.683 -2.655 -8.518 1.00 0.00 C ATOM 175 C ARG A 11 -5.133 -3.962 -7.943 1.00 0.00 C ATOM 176 O ARG A 11 -4.632 -4.801 -8.664 1.00 0.00 O ATOM 177 CB ARG A 11 -4.545 -1.884 -9.193 1.00 0.00 C ATOM 178 CG ARG A 11 -5.116 -0.698 -9.980 1.00 0.00 C ATOM 179 CD ARG A 11 -4.049 -0.157 -10.934 1.00 0.00 C ATOM 180 NE ARG A 11 -3.911 -1.080 -12.096 1.00 0.00 N ATOM 181 CZ ARG A 11 -3.290 -0.685 -13.173 1.00 0.00 C ATOM 182 NH1 ARG A 11 -2.784 0.517 -13.230 1.00 0.00 N ATOM 183 NH2 ARG A 11 -3.173 -1.492 -14.193 1.00 0.00 N ATOM 0 H ARG A 11 -5.616 -1.182 -6.968 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.460 -2.879 -9.248 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.839 -1.528 -8.442 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.993 -2.544 -9.862 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.996 -1.011 -10.542 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.437 0.086 -9.294 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.325 0.840 -11.278 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.095 -0.063 -10.415 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.302 -2.021 -12.049 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.874 1.147 -12.433 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.298 0.826 -14.072 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.567 -2.432 -14.148 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.687 -1.183 -15.035 1.00 0.00 H new ATOM 197 N GLN A 12 -5.222 -4.148 -6.655 1.00 0.00 N ATOM 198 CA GLN A 12 -4.704 -5.405 -6.054 1.00 0.00 C ATOM 199 C GLN A 12 -5.667 -6.548 -6.374 1.00 0.00 C ATOM 200 O GLN A 12 -6.806 -6.330 -6.734 1.00 0.00 O ATOM 201 CB GLN A 12 -4.586 -5.237 -4.540 1.00 0.00 C ATOM 202 CG GLN A 12 -3.500 -4.206 -4.228 1.00 0.00 C ATOM 203 CD GLN A 12 -2.123 -4.812 -4.507 1.00 0.00 C ATOM 204 OE1 GLN A 12 -1.937 -6.007 -4.392 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.143 -4.031 -4.875 1.00 0.00 N ATOM 0 H GLN A 12 -5.630 -3.485 -5.996 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.721 -5.632 -6.466 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.540 -4.914 -4.123 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.341 -6.192 -4.075 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.646 -3.313 -4.836 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.568 -3.896 -3.185 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.299 -3.028 -4.972 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.221 -4.424 -5.066 1.00 0.00 H new ATOM 214 N ARG A 13 -5.219 -7.766 -6.253 1.00 0.00 N ATOM 215 CA ARG A 13 -6.109 -8.921 -6.557 1.00 0.00 C ATOM 216 C ARG A 13 -7.018 -9.199 -5.358 1.00 0.00 C ATOM 217 O ARG A 13 -8.027 -9.866 -5.478 1.00 0.00 O ATOM 218 CB ARG A 13 -5.259 -10.164 -6.846 1.00 0.00 C ATOM 219 CG ARG A 13 -4.115 -9.808 -7.809 1.00 0.00 C ATOM 220 CD ARG A 13 -4.677 -9.353 -9.174 1.00 0.00 C ATOM 221 NE ARG A 13 -3.885 -9.973 -10.286 1.00 0.00 N ATOM 222 CZ ARG A 13 -2.576 -9.975 -10.273 1.00 0.00 C ATOM 223 NH1 ARG A 13 -1.920 -9.328 -9.350 1.00 0.00 N ATOM 224 NH2 ARG A 13 -1.922 -10.600 -11.214 1.00 0.00 N ATOM 0 H ARG A 13 -4.275 -8.012 -5.957 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.718 -8.684 -7.429 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.852 -10.560 -5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.881 -10.947 -7.281 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.503 -9.015 -7.379 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.466 -10.673 -7.947 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.725 -9.640 -9.259 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.637 -8.266 -9.249 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.377 -10.403 -11.070 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.427 -8.814 -8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.900 -9.336 -9.349 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.431 -11.083 -11.954 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.902 -10.605 -11.209 1.00 0.00 H new ATOM 238 N ARG A 14 -6.669 -8.703 -4.200 1.00 0.00 N ATOM 239 CA ARG A 14 -7.518 -8.956 -2.996 1.00 0.00 C ATOM 240 C ARG A 14 -7.340 -7.824 -1.978 1.00 0.00 C ATOM 241 O ARG A 14 -6.693 -7.997 -0.964 1.00 0.00 O ATOM 242 CB ARG A 14 -7.099 -10.284 -2.354 1.00 0.00 C ATOM 243 CG ARG A 14 -8.153 -10.737 -1.322 1.00 0.00 C ATOM 244 CD ARG A 14 -9.248 -11.563 -2.010 1.00 0.00 C ATOM 245 NE ARG A 14 -10.421 -11.687 -1.098 1.00 0.00 N ATOM 246 CZ ARG A 14 -11.573 -12.081 -1.566 1.00 0.00 C ATOM 247 NH1 ARG A 14 -11.698 -12.367 -2.834 1.00 0.00 N ATOM 248 NH2 ARG A 14 -12.599 -12.191 -0.768 1.00 0.00 N ATOM 0 H ARG A 14 -5.837 -8.136 -4.035 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.564 -9.002 -3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.983 -11.047 -3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.130 -10.171 -1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.677 -11.330 -0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.595 -9.867 -0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.547 -11.085 -2.943 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.867 -12.551 -2.266 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.323 -11.464 -0.108 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.895 -12.282 -3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.598 -12.675 -3.201 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.501 -11.969 0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.500 -12.499 -1.135 1.00 0.00 H new ATOM 262 N PRO A 15 -7.911 -6.677 -2.238 1.00 0.00 N ATOM 263 CA PRO A 15 -7.813 -5.509 -1.320 1.00 0.00 C ATOM 264 C PRO A 15 -8.855 -5.575 -0.198 1.00 0.00 C ATOM 265 O PRO A 15 -9.536 -6.566 -0.028 1.00 0.00 O ATOM 266 CB PRO A 15 -8.089 -4.327 -2.247 1.00 0.00 C ATOM 267 CG PRO A 15 -9.063 -4.865 -3.245 1.00 0.00 C ATOM 268 CD PRO A 15 -8.711 -6.353 -3.433 1.00 0.00 C ATOM 0 HA PRO A 15 -6.851 -5.453 -0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.505 -3.481 -1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.176 -3.977 -2.729 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.087 -4.749 -2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.990 -4.326 -4.189 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.606 -6.971 -3.495 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.146 -6.518 -4.350 1.00 0.00 H new ATOM 276 N ARG A 16 -8.984 -4.523 0.563 1.00 0.00 N ATOM 277 CA ARG A 16 -9.981 -4.510 1.676 1.00 0.00 C ATOM 278 C ARG A 16 -10.430 -3.067 1.930 1.00 0.00 C ATOM 279 O ARG A 16 -10.784 -2.349 1.016 1.00 0.00 O ATOM 280 CB ARG A 16 -9.343 -5.078 2.949 1.00 0.00 C ATOM 281 CG ARG A 16 -8.937 -6.538 2.717 1.00 0.00 C ATOM 282 CD ARG A 16 -8.594 -7.207 4.054 1.00 0.00 C ATOM 283 NE ARG A 16 -9.848 -7.668 4.714 1.00 0.00 N ATOM 284 CZ ARG A 16 -9.790 -8.524 5.697 1.00 0.00 C ATOM 285 NH1 ARG A 16 -8.633 -8.970 6.104 1.00 0.00 N ATOM 286 NH2 ARG A 16 -10.888 -8.933 6.271 1.00 0.00 N ATOM 0 H ARG A 16 -8.440 -3.666 0.463 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.841 -5.122 1.403 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.469 -4.487 3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.046 -5.014 3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.750 -7.077 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.078 -6.583 2.048 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.925 -8.052 3.889 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.067 -6.505 4.700 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.751 -7.315 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.776 -8.649 5.654 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.586 -9.639 6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.791 -8.584 5.951 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.843 -9.602 7.039 1.00 0.00 H new ATOM 300 N SER A 17 -10.413 -2.632 3.164 1.00 0.00 N ATOM 301 CA SER A 17 -10.834 -1.232 3.474 1.00 0.00 C ATOM 302 C SER A 17 -9.605 -0.321 3.476 1.00 0.00 C ATOM 303 O SER A 17 -8.478 -0.775 3.504 1.00 0.00 O ATOM 304 CB SER A 17 -11.501 -1.188 4.850 1.00 0.00 C ATOM 305 OG SER A 17 -10.592 -1.669 5.830 1.00 0.00 O ATOM 0 H SER A 17 -10.126 -3.186 3.971 1.00 0.00 H new ATOM 0 HA SER A 17 -11.542 -0.891 2.718 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.803 -0.168 5.088 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.406 -1.796 4.848 1.00 0.00 H new ATOM 0 HG SER A 17 -10.527 -2.645 5.765 1.00 0.00 H new ATOM 311 N LEU A 18 -9.815 0.964 3.440 1.00 0.00 N ATOM 312 CA LEU A 18 -8.663 1.904 3.435 1.00 0.00 C ATOM 313 C LEU A 18 -8.044 1.964 4.832 1.00 0.00 C ATOM 314 O LEU A 18 -6.864 1.734 5.006 1.00 0.00 O ATOM 315 CB LEU A 18 -9.151 3.294 3.022 1.00 0.00 C ATOM 316 CG LEU A 18 -10.050 3.184 1.785 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.326 4.586 1.235 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.357 2.342 0.706 1.00 0.00 C ATOM 0 H LEU A 18 -10.735 1.404 3.414 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.909 1.559 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.701 3.755 3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.299 3.939 2.807 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.988 2.704 2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.965 4.512 0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.825 5.184 1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.384 5.061 0.961 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.003 2.269 -0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.416 2.815 0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.159 1.343 1.095 1.00 0.00 H new ATOM 330 N GLU A 19 -8.827 2.261 5.833 1.00 0.00 N ATOM 331 CA GLU A 19 -8.267 2.324 7.212 1.00 0.00 C ATOM 332 C GLU A 19 -7.521 1.026 7.500 1.00 0.00 C ATOM 333 O GLU A 19 -6.590 0.992 8.281 1.00 0.00 O ATOM 334 CB GLU A 19 -9.398 2.506 8.225 1.00 0.00 C ATOM 335 CG GLU A 19 -9.931 3.937 8.143 1.00 0.00 C ATOM 336 CD GLU A 19 -11.036 4.131 9.183 1.00 0.00 C ATOM 337 OE1 GLU A 19 -12.017 3.409 9.116 1.00 0.00 O ATOM 338 OE2 GLU A 19 -10.882 4.997 10.028 1.00 0.00 O ATOM 0 H GLU A 19 -9.824 2.462 5.756 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.584 3.169 7.293 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.200 1.796 8.022 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.036 2.299 9.232 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.123 4.648 8.318 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.319 4.135 7.144 1.00 0.00 H new ATOM 345 N THR A 20 -7.905 -0.043 6.861 1.00 0.00 N ATOM 346 CA THR A 20 -7.196 -1.326 7.085 1.00 0.00 C ATOM 347 C THR A 20 -5.782 -1.175 6.517 1.00 0.00 C ATOM 348 O THR A 20 -4.817 -1.631 7.097 1.00 0.00 O ATOM 349 CB THR A 20 -7.957 -2.459 6.375 1.00 0.00 C ATOM 350 OG1 THR A 20 -9.058 -2.856 7.179 1.00 0.00 O ATOM 351 CG2 THR A 20 -7.038 -3.663 6.148 1.00 0.00 C ATOM 0 H THR A 20 -8.677 -0.081 6.196 1.00 0.00 H new ATOM 0 HA THR A 20 -7.143 -1.571 8.146 1.00 0.00 H new ATOM 0 HB THR A 20 -8.308 -2.097 5.409 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.768 -2.183 7.116 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.593 -4.455 5.645 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.192 -3.363 5.529 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.674 -4.029 7.108 1.00 0.00 H new ATOM 359 N VAL A 21 -5.653 -0.512 5.398 1.00 0.00 N ATOM 360 CA VAL A 21 -4.300 -0.309 4.815 1.00 0.00 C ATOM 361 C VAL A 21 -3.486 0.570 5.770 1.00 0.00 C ATOM 362 O VAL A 21 -2.308 0.353 5.970 1.00 0.00 O ATOM 363 CB VAL A 21 -4.417 0.371 3.442 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.048 0.914 3.008 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.901 -0.651 2.408 1.00 0.00 C ATOM 0 H VAL A 21 -6.423 -0.105 4.867 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.803 -1.270 4.682 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.127 1.195 3.512 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.139 1.394 2.034 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.696 1.641 3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.335 0.092 2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.985 -0.171 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.188 -1.473 2.347 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.875 -1.037 2.707 1.00 0.00 H new ATOM 375 N ARG A 22 -4.102 1.558 6.368 1.00 0.00 N ATOM 376 CA ARG A 22 -3.343 2.427 7.308 1.00 0.00 C ATOM 377 C ARG A 22 -2.660 1.535 8.349 1.00 0.00 C ATOM 378 O ARG A 22 -1.550 1.791 8.769 1.00 0.00 O ATOM 379 CB ARG A 22 -4.315 3.411 7.990 1.00 0.00 C ATOM 380 CG ARG A 22 -4.422 4.711 7.175 1.00 0.00 C ATOM 381 CD ARG A 22 -4.944 4.405 5.764 1.00 0.00 C ATOM 382 NE ARG A 22 -4.938 5.656 4.932 1.00 0.00 N ATOM 383 CZ ARG A 22 -5.611 6.721 5.280 1.00 0.00 C ATOM 384 NH1 ARG A 22 -6.444 6.684 6.283 1.00 0.00 N ATOM 385 NH2 ARG A 22 -5.487 7.820 4.585 1.00 0.00 N ATOM 0 H ARG A 22 -5.086 1.796 6.246 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.587 3.002 6.774 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.299 2.952 8.086 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.968 3.634 8.999 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.092 5.410 7.676 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.446 5.193 7.114 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.322 3.643 5.294 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.955 4.001 5.821 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.393 5.675 4.070 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.576 5.818 6.805 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.964 7.521 6.545 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.867 7.844 3.775 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.010 8.654 4.852 1.00 0.00 H new ATOM 399 N ARG A 23 -3.308 0.474 8.750 1.00 0.00 N ATOM 400 CA ARG A 23 -2.690 -0.446 9.739 1.00 0.00 C ATOM 401 C ARG A 23 -1.513 -1.151 9.072 1.00 0.00 C ATOM 402 O ARG A 23 -0.473 -1.350 9.666 1.00 0.00 O ATOM 403 CB ARG A 23 -3.721 -1.480 10.196 1.00 0.00 C ATOM 404 CG ARG A 23 -4.916 -0.766 10.830 1.00 0.00 C ATOM 405 CD ARG A 23 -5.924 -1.801 11.334 1.00 0.00 C ATOM 406 NE ARG A 23 -5.410 -2.424 12.586 1.00 0.00 N ATOM 407 CZ ARG A 23 -6.211 -3.119 13.345 1.00 0.00 C ATOM 408 NH1 ARG A 23 -7.461 -3.277 13.005 1.00 0.00 N ATOM 409 NH2 ARG A 23 -5.762 -3.659 14.446 1.00 0.00 N ATOM 0 H ARG A 23 -4.240 0.207 8.433 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.346 0.114 10.608 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.051 -2.079 9.347 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.271 -2.165 10.914 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.581 -0.138 11.655 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.389 -0.108 10.100 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.887 -1.326 11.520 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.087 -2.566 10.575 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.432 -2.307 12.849 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.813 -2.857 12.145 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.086 -3.821 13.600 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.785 -3.537 14.712 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.388 -4.203 15.040 1.00 0.00 H new ATOM 423 N TRP A 24 -1.673 -1.529 7.832 1.00 0.00 N ATOM 424 CA TRP A 24 -0.566 -2.217 7.119 1.00 0.00 C ATOM 425 C TRP A 24 0.678 -1.329 7.139 1.00 0.00 C ATOM 426 O TRP A 24 1.762 -1.768 7.466 1.00 0.00 O ATOM 427 CB TRP A 24 -0.968 -2.485 5.668 1.00 0.00 C ATOM 428 CG TRP A 24 -2.196 -3.346 5.603 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.814 -3.942 6.654 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.960 -3.712 4.422 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.904 -4.654 6.181 1.00 0.00 N ATOM 432 CE2 TRP A 24 -4.036 -4.541 4.811 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.819 -3.404 3.061 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.941 -5.051 3.878 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.727 -3.912 2.118 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.786 -4.734 2.526 1.00 0.00 C ATOM 0 H TRP A 24 -2.523 -1.390 7.285 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.354 -3.164 7.616 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.154 -1.540 5.157 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.147 -2.975 5.144 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.507 -3.873 7.687 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.533 -5.196 6.773 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -2.006 -2.772 2.736 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.754 -5.685 4.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.609 -3.668 1.073 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -5.481 -5.122 1.796 1.00 0.00 H new ATOM 447 N VAL A 25 0.529 -0.081 6.787 1.00 0.00 N ATOM 448 CA VAL A 25 1.706 0.834 6.781 1.00 0.00 C ATOM 449 C VAL A 25 2.331 0.861 8.178 1.00 0.00 C ATOM 450 O VAL A 25 3.528 1.007 8.329 1.00 0.00 O ATOM 451 CB VAL A 25 1.258 2.245 6.395 1.00 0.00 C ATOM 452 CG1 VAL A 25 2.441 3.208 6.514 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.750 2.240 4.951 1.00 0.00 C ATOM 0 H VAL A 25 -0.354 0.344 6.504 1.00 0.00 H new ATOM 0 HA VAL A 25 2.440 0.479 6.058 1.00 0.00 H new ATOM 0 HB VAL A 25 0.459 2.567 7.063 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.121 4.213 6.239 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.805 3.212 7.541 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.241 2.886 5.847 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.430 3.245 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.550 1.917 4.285 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.093 1.554 4.864 1.00 0.00 H new ATOM 463 N ARG A 26 1.535 0.709 9.202 1.00 0.00 N ATOM 464 CA ARG A 26 2.095 0.711 10.582 1.00 0.00 C ATOM 465 C ARG A 26 2.842 -0.604 10.809 1.00 0.00 C ATOM 466 O ARG A 26 3.864 -0.647 11.464 1.00 0.00 O ATOM 467 CB ARG A 26 0.962 0.845 11.602 1.00 0.00 C ATOM 468 CG ARG A 26 0.474 2.300 11.645 1.00 0.00 C ATOM 469 CD ARG A 26 -0.670 2.456 12.672 1.00 0.00 C ATOM 470 NE ARG A 26 -1.763 3.301 12.093 1.00 0.00 N ATOM 471 CZ ARG A 26 -1.501 4.432 11.488 1.00 0.00 C ATOM 472 NH1 ARG A 26 -0.288 4.913 11.481 1.00 0.00 N ATOM 473 NH2 ARG A 26 -2.465 5.102 10.919 1.00 0.00 N ATOM 0 H ARG A 26 0.524 0.584 9.142 1.00 0.00 H new ATOM 0 HA ARG A 26 2.778 1.552 10.703 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.139 0.183 11.334 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.310 0.539 12.589 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.301 2.960 11.909 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.128 2.603 10.657 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.062 1.476 12.945 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.290 2.913 13.586 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.731 2.989 12.172 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.464 4.407 11.949 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.092 5.795 11.007 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.420 4.744 10.946 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.264 5.984 10.447 1.00 0.00 H new ATOM 487 N GLU A 27 2.339 -1.675 10.261 1.00 0.00 N ATOM 488 CA GLU A 27 3.016 -2.991 10.426 1.00 0.00 C ATOM 489 C GLU A 27 4.189 -3.071 9.446 1.00 0.00 C ATOM 490 O GLU A 27 5.032 -3.941 9.536 1.00 0.00 O ATOM 491 CB GLU A 27 2.017 -4.117 10.138 1.00 0.00 C ATOM 492 CG GLU A 27 2.549 -5.437 10.699 1.00 0.00 C ATOM 493 CD GLU A 27 2.487 -5.406 12.227 1.00 0.00 C ATOM 494 OE1 GLU A 27 1.404 -5.578 12.761 1.00 0.00 O ATOM 495 OE2 GLU A 27 3.525 -5.208 12.839 1.00 0.00 O ATOM 0 H GLU A 27 1.485 -1.695 9.704 1.00 0.00 H new ATOM 0 HA GLU A 27 3.385 -3.096 11.446 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.052 -3.883 10.587 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.855 -4.206 9.064 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.959 -6.270 10.318 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.576 -5.597 10.370 1.00 0.00 H new ATOM 502 N SER A 28 4.248 -2.158 8.515 1.00 0.00 N ATOM 503 CA SER A 28 5.362 -2.154 7.525 1.00 0.00 C ATOM 504 C SER A 28 5.236 -3.355 6.578 1.00 0.00 C ATOM 505 O SER A 28 6.211 -4.005 6.257 1.00 0.00 O ATOM 506 CB SER A 28 6.697 -2.208 8.271 1.00 0.00 C ATOM 507 OG SER A 28 7.693 -1.551 7.498 1.00 0.00 O ATOM 0 H SER A 28 3.566 -1.409 8.397 1.00 0.00 H new ATOM 0 HA SER A 28 5.314 -1.242 6.930 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.602 -1.729 9.246 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.985 -3.244 8.451 1.00 0.00 H new ATOM 0 HG SER A 28 8.549 -1.582 7.973 1.00 0.00 H new ATOM 513 N ARG A 29 4.050 -3.644 6.114 1.00 0.00 N ATOM 514 CA ARG A 29 3.873 -4.792 5.175 1.00 0.00 C ATOM 515 C ARG A 29 4.070 -4.289 3.747 1.00 0.00 C ATOM 516 O ARG A 29 4.483 -5.020 2.873 1.00 0.00 O ATOM 517 CB ARG A 29 2.462 -5.370 5.324 1.00 0.00 C ATOM 518 CG ARG A 29 2.395 -6.251 6.574 1.00 0.00 C ATOM 519 CD ARG A 29 0.964 -6.760 6.767 1.00 0.00 C ATOM 520 NE ARG A 29 0.703 -7.877 5.815 1.00 0.00 N ATOM 521 CZ ARG A 29 -0.327 -8.658 5.992 1.00 0.00 C ATOM 522 NH1 ARG A 29 -1.130 -8.459 7.002 1.00 0.00 N ATOM 523 NH2 ARG A 29 -0.555 -9.638 5.161 1.00 0.00 N ATOM 0 H ARG A 29 3.196 -3.136 6.344 1.00 0.00 H new ATOM 0 HA ARG A 29 4.601 -5.571 5.401 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.734 -4.562 5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.203 -5.954 4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.081 -7.092 6.475 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.711 -5.683 7.449 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.823 -7.101 7.793 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.253 -5.951 6.599 1.00 0.00 H new ATOM 0 HE ARG A 29 1.330 -8.031 5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.952 -7.693 7.652 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.935 -9.069 7.141 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.072 -9.794 4.372 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.361 -10.248 5.300 1.00 0.00 H new ATOM 537 N ILE A 30 3.785 -3.036 3.507 1.00 0.00 N ATOM 538 CA ILE A 30 3.964 -2.470 2.135 1.00 0.00 C ATOM 539 C ILE A 30 5.309 -1.747 2.071 1.00 0.00 C ATOM 540 O ILE A 30 5.854 -1.347 3.079 1.00 0.00 O ATOM 541 CB ILE A 30 2.827 -1.487 1.834 1.00 0.00 C ATOM 542 CG1 ILE A 30 1.520 -2.281 1.700 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.130 -0.741 0.527 1.00 0.00 C ATOM 544 CD1 ILE A 30 0.332 -1.331 1.497 1.00 0.00 C ATOM 0 H ILE A 30 3.435 -2.378 4.203 1.00 0.00 H new ATOM 0 HA ILE A 30 3.944 -3.271 1.396 1.00 0.00 H new ATOM 0 HB ILE A 30 2.732 -0.758 2.639 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.591 -2.969 0.858 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.361 -2.885 2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.322 -0.042 0.312 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.067 -0.193 0.630 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.216 -1.458 -0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.586 -1.911 1.404 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.252 -0.660 2.352 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.485 -0.746 0.590 1.00 0.00 H new ATOM 556 N PHE A 31 5.852 -1.576 0.896 1.00 0.00 N ATOM 557 CA PHE A 31 7.166 -0.879 0.795 1.00 0.00 C ATOM 558 C PHE A 31 7.490 -0.588 -0.686 1.00 0.00 C ATOM 559 O PHE A 31 7.280 -1.438 -1.529 1.00 0.00 O ATOM 560 CB PHE A 31 8.252 -1.790 1.386 1.00 0.00 C ATOM 561 CG PHE A 31 9.485 -0.979 1.709 1.00 0.00 C ATOM 562 CD1 PHE A 31 9.513 -0.179 2.857 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.599 -1.027 0.861 1.00 0.00 C ATOM 564 CE1 PHE A 31 10.654 0.575 3.158 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.740 -0.273 1.162 1.00 0.00 C ATOM 566 CZ PHE A 31 11.768 0.528 2.310 1.00 0.00 C ATOM 0 H PHE A 31 5.448 -1.885 0.011 1.00 0.00 H new ATOM 0 HA PHE A 31 7.128 0.063 1.342 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.880 -2.276 2.288 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.501 -2.580 0.678 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.654 -0.143 3.511 1.00 0.00 H new ATOM 0 HD2 PHE A 31 10.578 -1.645 -0.024 1.00 0.00 H new ATOM 0 HE1 PHE A 31 10.675 1.193 4.044 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.599 -0.309 0.508 1.00 0.00 H new ATOM 0 HZ PHE A 31 12.648 1.109 2.542 1.00 0.00 H new ATOM 576 N PRO A 32 8.014 0.582 -1.026 1.00 0.00 N ATOM 577 CA PRO A 32 8.320 1.707 -0.080 1.00 0.00 C ATOM 578 C PRO A 32 7.038 2.420 0.385 1.00 0.00 C ATOM 579 O PRO A 32 5.985 2.254 -0.200 1.00 0.00 O ATOM 580 CB PRO A 32 9.213 2.667 -0.912 1.00 0.00 C ATOM 581 CG PRO A 32 9.538 1.924 -2.175 1.00 0.00 C ATOM 582 CD PRO A 32 8.389 0.951 -2.393 1.00 0.00 C ATOM 0 HA PRO A 32 8.807 1.357 0.830 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.691 3.599 -1.129 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.120 2.929 -0.367 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.635 2.609 -3.017 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.486 1.395 -2.084 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.561 1.416 -2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.698 0.083 -2.976 1.00 0.00 H new ATOM 590 N PRO A 33 7.128 3.207 1.422 1.00 0.00 N ATOM 591 CA PRO A 33 5.957 3.956 1.962 1.00 0.00 C ATOM 592 C PRO A 33 5.577 5.142 1.059 1.00 0.00 C ATOM 593 O PRO A 33 6.386 5.617 0.286 1.00 0.00 O ATOM 594 CB PRO A 33 6.450 4.444 3.332 1.00 0.00 C ATOM 595 CG PRO A 33 7.931 4.577 3.171 1.00 0.00 C ATOM 596 CD PRO A 33 8.352 3.472 2.197 1.00 0.00 C ATOM 0 HA PRO A 33 5.058 3.342 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.993 5.396 3.602 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.198 3.734 4.120 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.194 5.561 2.782 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.439 4.467 4.129 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.171 3.795 1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.693 2.581 2.725 1.00 0.00 H new ATOM 604 N PRO A 34 4.361 5.621 1.154 1.00 0.00 N ATOM 605 CA PRO A 34 3.885 6.771 0.330 1.00 0.00 C ATOM 606 C PRO A 34 4.428 8.107 0.849 1.00 0.00 C ATOM 607 O PRO A 34 4.983 8.185 1.927 1.00 0.00 O ATOM 608 CB PRO A 34 2.363 6.707 0.486 1.00 0.00 C ATOM 609 CG PRO A 34 2.157 6.126 1.847 1.00 0.00 C ATOM 610 CD PRO A 34 3.300 5.126 2.054 1.00 0.00 C ATOM 0 HA PRO A 34 4.220 6.709 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.912 7.696 0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.910 6.084 -0.285 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.175 6.904 2.611 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.188 5.632 1.918 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.632 5.106 3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 34 2.997 4.111 1.796 1.00 0.00 H new ATOM 618 N VAL A 35 4.266 9.161 0.096 1.00 0.00 N ATOM 619 CA VAL A 35 4.767 10.486 0.556 1.00 0.00 C ATOM 620 C VAL A 35 3.754 11.101 1.521 1.00 0.00 C ATOM 621 O VAL A 35 2.608 11.313 1.176 1.00 0.00 O ATOM 622 CB VAL A 35 4.949 11.415 -0.648 1.00 0.00 C ATOM 623 CG1 VAL A 35 5.258 12.835 -0.159 1.00 0.00 C ATOM 624 CG2 VAL A 35 6.111 10.910 -1.504 1.00 0.00 C ATOM 0 H VAL A 35 3.809 9.161 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 35 5.725 10.356 1.060 1.00 0.00 H new ATOM 0 HB VAL A 35 4.034 11.427 -1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.387 13.495 -1.017 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.433 13.196 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.174 12.825 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 35 6.244 11.569 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.024 10.901 -0.909 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.895 9.900 -1.852 1.00 0.00 H new ATOM 634 N LYS A 36 4.174 11.399 2.720 1.00 0.00 N ATOM 635 CA LYS A 36 3.258 12.008 3.709 1.00 0.00 C ATOM 636 C LYS A 36 3.096 13.491 3.379 1.00 0.00 C ATOM 637 O LYS A 36 3.602 14.352 4.071 1.00 0.00 O ATOM 638 CB LYS A 36 3.867 11.857 5.107 1.00 0.00 C ATOM 639 CG LYS A 36 4.113 10.362 5.436 1.00 0.00 C ATOM 640 CD LYS A 36 5.561 9.963 5.110 1.00 0.00 C ATOM 641 CE LYS A 36 5.821 8.545 5.618 1.00 0.00 C ATOM 642 NZ LYS A 36 4.723 7.646 5.165 1.00 0.00 N ATOM 0 H LYS A 36 5.125 11.242 3.055 1.00 0.00 H new ATOM 0 HA LYS A 36 2.286 11.516 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.807 12.406 5.162 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.199 12.293 5.850 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.909 10.179 6.491 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.423 9.741 4.865 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.731 10.013 4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.256 10.662 5.575 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.779 8.183 5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.882 8.543 6.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.039 6.657 5.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.892 7.778 5.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.470 7.875 4.183 1.00 0.00 H new ATOM 656 N ASP A 37 2.408 13.797 2.314 1.00 0.00 N ATOM 657 CA ASP A 37 2.231 15.225 1.929 1.00 0.00 C ATOM 658 C ASP A 37 1.395 15.954 2.991 1.00 0.00 C ATOM 659 O ASP A 37 0.292 16.396 2.738 1.00 0.00 O ATOM 660 CB ASP A 37 1.544 15.307 0.553 1.00 0.00 C ATOM 661 CG ASP A 37 1.942 14.097 -0.294 1.00 0.00 C ATOM 662 OD1 ASP A 37 1.450 13.015 -0.017 1.00 0.00 O ATOM 663 OD2 ASP A 37 2.732 14.272 -1.206 1.00 0.00 O ATOM 0 H ASP A 37 1.961 13.121 1.695 1.00 0.00 H new ATOM 0 HA ASP A 37 3.207 15.707 1.866 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.461 15.336 0.677 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.832 16.228 0.046 1.00 0.00 H new ATOM 668 N GLY A 38 1.922 16.090 4.177 1.00 0.00 N ATOM 669 CA GLY A 38 1.174 16.797 5.255 1.00 0.00 C ATOM 670 C GLY A 38 -0.024 15.957 5.704 1.00 0.00 C ATOM 671 O GLY A 38 -0.198 15.687 6.875 1.00 0.00 O ATOM 0 H GLY A 38 2.842 15.741 4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.834 16.985 6.102 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.833 17.767 4.895 1.00 0.00 H new ATOM 675 N ARG A 39 -0.858 15.548 4.784 1.00 0.00 N ATOM 676 CA ARG A 39 -2.054 14.732 5.166 1.00 0.00 C ATOM 677 C ARG A 39 -2.381 13.717 4.066 1.00 0.00 C ATOM 678 O ARG A 39 -2.994 12.698 4.318 1.00 0.00 O ATOM 679 CB ARG A 39 -3.252 15.660 5.368 1.00 0.00 C ATOM 680 CG ARG A 39 -2.897 16.729 6.409 1.00 0.00 C ATOM 681 CD ARG A 39 -4.160 17.510 6.834 1.00 0.00 C ATOM 682 NE ARG A 39 -3.844 18.971 6.931 1.00 0.00 N ATOM 683 CZ ARG A 39 -2.777 19.396 7.558 1.00 0.00 C ATOM 684 NH1 ARG A 39 -2.029 18.565 8.230 1.00 0.00 N ATOM 685 NH2 ARG A 39 -2.484 20.667 7.547 1.00 0.00 N ATOM 0 H ARG A 39 -0.765 15.742 3.787 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.836 14.195 6.089 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.524 16.132 4.424 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.118 15.087 5.699 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.442 16.259 7.281 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.159 17.416 5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.959 17.349 6.111 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.520 17.142 7.795 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.473 19.648 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.274 17.576 8.269 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.199 18.905 8.716 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.086 21.325 7.051 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.653 21.003 8.034 1.00 0.00 H new ATOM 699 N GLU A 40 -1.987 13.977 2.846 1.00 0.00 N ATOM 700 CA GLU A 40 -2.291 13.014 1.746 1.00 0.00 C ATOM 701 C GLU A 40 -1.203 11.945 1.679 1.00 0.00 C ATOM 702 O GLU A 40 -0.208 12.000 2.376 1.00 0.00 O ATOM 703 CB GLU A 40 -2.373 13.766 0.401 1.00 0.00 C ATOM 704 CG GLU A 40 -3.816 14.188 0.130 1.00 0.00 C ATOM 705 CD GLU A 40 -3.852 15.185 -1.030 1.00 0.00 C ATOM 706 OE1 GLU A 40 -2.909 15.197 -1.805 1.00 0.00 O ATOM 707 OE2 GLU A 40 -4.822 15.920 -1.124 1.00 0.00 O ATOM 0 H GLU A 40 -1.470 14.810 2.565 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.249 12.534 1.945 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.726 14.643 0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.014 13.127 -0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.422 13.314 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.247 14.639 1.024 1.00 0.00 H new ATOM 714 N TYR A 41 -1.399 10.964 0.840 1.00 0.00 N ATOM 715 CA TYR A 41 -0.397 9.864 0.712 1.00 0.00 C ATOM 716 C TYR A 41 -0.313 9.412 -0.746 1.00 0.00 C ATOM 717 O TYR A 41 -1.232 8.823 -1.280 1.00 0.00 O ATOM 718 CB TYR A 41 -0.829 8.694 1.598 1.00 0.00 C ATOM 719 CG TYR A 41 -0.847 9.153 3.038 1.00 0.00 C ATOM 720 CD1 TYR A 41 0.348 9.535 3.661 1.00 0.00 C ATOM 721 CD2 TYR A 41 -2.053 9.208 3.748 1.00 0.00 C ATOM 722 CE1 TYR A 41 0.337 9.970 4.989 1.00 0.00 C ATOM 723 CE2 TYR A 41 -2.064 9.646 5.078 1.00 0.00 C ATOM 724 CZ TYR A 41 -0.868 10.027 5.699 1.00 0.00 C ATOM 725 OH TYR A 41 -0.877 10.458 7.010 1.00 0.00 O ATOM 0 H TYR A 41 -2.215 10.876 0.234 1.00 0.00 H new ATOM 0 HA TYR A 41 0.584 10.218 1.028 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.817 8.341 1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.142 7.856 1.478 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.279 9.493 3.115 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.975 8.912 3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.260 10.263 5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -2.994 9.690 5.625 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.794 10.438 7.355 1.00 0.00 H new ATOM 735 N LEU A 42 0.788 9.691 -1.395 1.00 0.00 N ATOM 736 CA LEU A 42 0.941 9.285 -2.826 1.00 0.00 C ATOM 737 C LEU A 42 1.560 7.886 -2.907 1.00 0.00 C ATOM 738 O LEU A 42 2.685 7.671 -2.502 1.00 0.00 O ATOM 739 CB LEU A 42 1.856 10.281 -3.544 1.00 0.00 C ATOM 740 CG LEU A 42 1.348 11.709 -3.320 1.00 0.00 C ATOM 741 CD1 LEU A 42 2.324 12.696 -3.967 1.00 0.00 C ATOM 742 CD2 LEU A 42 -0.044 11.873 -3.950 1.00 0.00 C ATOM 0 H LEU A 42 1.588 10.182 -0.997 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.040 9.275 -3.301 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.876 10.186 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.884 10.059 -4.611 1.00 0.00 H new ATOM 0 HG LEU A 42 1.279 11.907 -2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.968 13.714 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.309 12.583 -3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.390 12.494 -5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -0.399 12.890 -3.787 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.016 11.676 -5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.737 11.169 -3.490 1.00 0.00 H new ATOM 754 N PHE A 43 0.834 6.934 -3.436 1.00 0.00 N ATOM 755 CA PHE A 43 1.377 5.545 -3.555 1.00 0.00 C ATOM 756 C PHE A 43 2.027 5.381 -4.933 1.00 0.00 C ATOM 757 O PHE A 43 1.434 4.854 -5.853 1.00 0.00 O ATOM 758 CB PHE A 43 0.225 4.533 -3.386 1.00 0.00 C ATOM 759 CG PHE A 43 0.083 4.161 -1.925 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.550 5.041 -1.038 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.607 2.948 -1.456 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.659 4.708 0.315 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.491 2.616 -0.102 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.140 3.496 0.784 1.00 0.00 C ATOM 0 H PHE A 43 -0.114 7.058 -3.792 1.00 0.00 H new ATOM 0 HA PHE A 43 2.124 5.365 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.707 4.963 -3.754 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.421 3.641 -3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.953 5.976 -1.399 1.00 0.00 H new ATOM 0 HD2 PHE A 43 1.099 2.271 -2.139 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.145 5.387 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.889 1.679 0.260 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.227 3.240 1.830 1.00 0.00 H new ATOM 774 N HIS A 44 3.243 5.829 -5.079 1.00 0.00 N ATOM 775 CA HIS A 44 3.934 5.701 -6.391 1.00 0.00 C ATOM 776 C HIS A 44 3.886 4.244 -6.857 1.00 0.00 C ATOM 777 O HIS A 44 3.652 3.340 -6.079 1.00 0.00 O ATOM 778 CB HIS A 44 5.390 6.141 -6.241 1.00 0.00 C ATOM 779 CG HIS A 44 6.046 6.180 -7.593 1.00 0.00 C ATOM 780 ND1 HIS A 44 7.091 5.335 -7.931 1.00 0.00 N ATOM 781 CD2 HIS A 44 5.819 6.958 -8.700 1.00 0.00 C ATOM 782 CE1 HIS A 44 7.450 5.620 -9.195 1.00 0.00 C ATOM 783 NE2 HIS A 44 6.707 6.603 -9.712 1.00 0.00 N ATOM 0 H HIS A 44 3.789 6.279 -4.344 1.00 0.00 H new ATOM 0 HA HIS A 44 3.436 6.331 -7.127 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.437 7.125 -5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.923 5.452 -5.586 1.00 0.00 H new ATOM 0 HD2 HIS A 44 5.066 7.729 -8.775 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.243 5.116 -9.728 1.00 0.00 H new ATOM 0 HE2 HIS A 44 6.776 7.006 -10.646 1.00 0.00 H new ATOM 791 N GLU A 45 4.105 4.008 -8.122 1.00 0.00 N ATOM 792 CA GLU A 45 4.072 2.612 -8.638 1.00 0.00 C ATOM 793 C GLU A 45 5.167 1.788 -7.958 1.00 0.00 C ATOM 794 O GLU A 45 5.331 0.615 -8.226 1.00 0.00 O ATOM 795 CB GLU A 45 4.312 2.622 -10.150 1.00 0.00 C ATOM 796 CG GLU A 45 5.533 3.491 -10.468 1.00 0.00 C ATOM 797 CD GLU A 45 6.020 3.198 -11.889 1.00 0.00 C ATOM 798 OE1 GLU A 45 5.922 2.055 -12.305 1.00 0.00 O ATOM 799 OE2 GLU A 45 6.483 4.121 -12.537 1.00 0.00 O ATOM 0 H GLU A 45 4.306 4.724 -8.821 1.00 0.00 H new ATOM 0 HA GLU A 45 3.099 2.171 -8.424 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.472 1.606 -10.510 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.433 3.008 -10.666 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.275 4.546 -10.372 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.330 3.291 -9.752 1.00 0.00 H new ATOM 806 N SER A 46 5.922 2.395 -7.084 1.00 0.00 N ATOM 807 CA SER A 46 7.012 1.650 -6.391 1.00 0.00 C ATOM 808 C SER A 46 6.445 0.902 -5.183 1.00 0.00 C ATOM 809 O SER A 46 7.050 -0.023 -4.678 1.00 0.00 O ATOM 810 CB SER A 46 8.080 2.637 -5.918 1.00 0.00 C ATOM 811 OG SER A 46 7.524 3.485 -4.922 1.00 0.00 O ATOM 0 H SER A 46 5.831 3.376 -6.819 1.00 0.00 H new ATOM 0 HA SER A 46 7.453 0.933 -7.084 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.938 2.098 -5.516 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.441 3.231 -6.758 1.00 0.00 H new ATOM 0 HG SER A 46 8.205 4.119 -4.614 1.00 0.00 H new ATOM 817 N ALA A 47 5.291 1.290 -4.711 1.00 0.00 N ATOM 818 CA ALA A 47 4.700 0.594 -3.536 1.00 0.00 C ATOM 819 C ALA A 47 4.207 -0.786 -3.967 1.00 0.00 C ATOM 820 O ALA A 47 3.756 -0.976 -5.080 1.00 0.00 O ATOM 821 CB ALA A 47 3.532 1.419 -2.990 1.00 0.00 C ATOM 0 H ALA A 47 4.734 2.057 -5.088 1.00 0.00 H new ATOM 0 HA ALA A 47 5.452 0.481 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.098 0.910 -2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.891 2.402 -2.687 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.773 1.533 -3.764 1.00 0.00 H new ATOM 827 N VAL A 48 4.296 -1.755 -3.099 1.00 0.00 N ATOM 828 CA VAL A 48 3.841 -3.127 -3.464 1.00 0.00 C ATOM 829 C VAL A 48 3.458 -3.893 -2.196 1.00 0.00 C ATOM 830 O VAL A 48 3.893 -3.570 -1.108 1.00 0.00 O ATOM 831 CB VAL A 48 4.984 -3.862 -4.165 1.00 0.00 C ATOM 832 CG1 VAL A 48 5.190 -3.294 -5.573 1.00 0.00 C ATOM 833 CG2 VAL A 48 6.268 -3.678 -3.350 1.00 0.00 C ATOM 0 H VAL A 48 4.664 -1.657 -2.153 1.00 0.00 H new ATOM 0 HA VAL A 48 2.977 -3.061 -4.126 1.00 0.00 H new ATOM 0 HB VAL A 48 4.739 -4.921 -4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.006 -3.824 -6.063 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.276 -3.419 -6.153 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.435 -2.234 -5.505 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.089 -4.199 -3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.504 -2.616 -3.277 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.126 -4.088 -2.350 1.00 0.00 H new ATOM 843 N LYS A 49 2.655 -4.911 -2.331 1.00 0.00 N ATOM 844 CA LYS A 49 2.248 -5.710 -1.139 1.00 0.00 C ATOM 845 C LYS A 49 3.364 -6.705 -0.802 1.00 0.00 C ATOM 846 O LYS A 49 4.158 -7.072 -1.646 1.00 0.00 O ATOM 847 CB LYS A 49 0.944 -6.473 -1.449 1.00 0.00 C ATOM 848 CG LYS A 49 -0.280 -5.616 -1.096 1.00 0.00 C ATOM 849 CD LYS A 49 -1.537 -6.485 -1.154 1.00 0.00 C ATOM 850 CE LYS A 49 -2.737 -5.686 -0.635 1.00 0.00 C ATOM 851 NZ LYS A 49 -2.583 -4.254 -1.018 1.00 0.00 N ATOM 0 H LYS A 49 2.261 -5.226 -3.218 1.00 0.00 H new ATOM 0 HA LYS A 49 2.079 -5.048 -0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.915 -6.741 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.918 -7.404 -0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.165 -5.189 -0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.368 -4.782 -1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.719 -6.811 -2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.398 -7.384 -0.553 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.662 -6.087 -1.050 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.808 -5.778 0.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.521 -3.808 -1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.011 -3.763 -0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -2.110 -4.191 -1.942 1.00 0.00 H new ATOM 865 N VAL A 50 3.430 -7.141 0.427 1.00 0.00 N ATOM 866 CA VAL A 50 4.492 -8.112 0.829 1.00 0.00 C ATOM 867 C VAL A 50 3.937 -9.058 1.896 1.00 0.00 C ATOM 868 O VAL A 50 2.947 -8.773 2.540 1.00 0.00 O ATOM 869 CB VAL A 50 5.700 -7.354 1.400 1.00 0.00 C ATOM 870 CG1 VAL A 50 6.943 -8.245 1.353 1.00 0.00 C ATOM 871 CG2 VAL A 50 5.953 -6.088 0.575 1.00 0.00 C ATOM 0 H VAL A 50 2.792 -6.866 1.174 1.00 0.00 H new ATOM 0 HA VAL A 50 4.805 -8.685 -0.044 1.00 0.00 H new ATOM 0 HB VAL A 50 5.490 -7.080 2.434 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.796 -7.701 1.759 1.00 0.00 H new ATOM 0 HG12 VAL A 50 6.769 -9.143 1.946 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.150 -8.526 0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.811 -5.553 0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.156 -6.363 -0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.073 -5.446 0.614 1.00 0.00 H new