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 -76:sc= 0.659! USER MOD Set 1.2: A 20 THR OG1 : rot 56:sc= 1.45! USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.475 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 9 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.1) USER MOD Single : A 12 GLN : amide:sc= -4.44! C(o=-4.4!,f=-1.3!) USER MOD Single : A 28 SER OG : rot -60:sc= 0.105 USER MOD Single : A 36 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0538) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.2! C(o=-2.2!,f=-6.8!) USER MOD Single : A 46 SER OG : rot -41:sc= 0.416 USER MOD Single : A 49 LYS NZ :NH3+ 148:sc= -0.238 (180deg=-1.19!) USER MOD ----------------------------------------------------------------- ATOM 20 N TYR A 2 1.853 7.677 -11.006 1.00 0.00 N ATOM 21 CA TYR A 2 1.684 7.617 -9.527 1.00 0.00 C ATOM 22 C TYR A 2 0.278 7.093 -9.205 1.00 0.00 C ATOM 23 O TYR A 2 -0.712 7.608 -9.689 1.00 0.00 O ATOM 24 CB TYR A 2 1.889 9.037 -8.935 1.00 0.00 C ATOM 25 CG TYR A 2 3.006 9.033 -7.909 1.00 0.00 C ATOM 26 CD1 TYR A 2 2.766 8.555 -6.615 1.00 0.00 C ATOM 27 CD2 TYR A 2 4.279 9.504 -8.256 1.00 0.00 C ATOM 28 CE1 TYR A 2 3.798 8.548 -5.669 1.00 0.00 C ATOM 29 CE2 TYR A 2 5.310 9.497 -7.310 1.00 0.00 C ATOM 30 CZ TYR A 2 5.070 9.019 -6.017 1.00 0.00 C ATOM 31 OH TYR A 2 6.087 9.011 -5.084 1.00 0.00 O ATOM 0 HA TYR A 2 2.420 6.944 -9.087 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.125 9.739 -9.734 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.964 9.381 -8.472 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.785 8.192 -6.347 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.465 9.873 -9.254 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.613 8.179 -4.671 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.291 9.861 -7.578 1.00 0.00 H new ATOM 0 HH TYR A 2 6.905 9.370 -5.488 1.00 0.00 H new ATOM 41 N LEU A 3 0.189 6.071 -8.390 1.00 0.00 N ATOM 42 CA LEU A 3 -1.141 5.493 -8.021 1.00 0.00 C ATOM 43 C LEU A 3 -1.440 5.818 -6.556 1.00 0.00 C ATOM 44 O LEU A 3 -0.878 5.233 -5.653 1.00 0.00 O ATOM 45 CB LEU A 3 -1.100 3.974 -8.209 1.00 0.00 C ATOM 46 CG LEU A 3 -0.434 3.640 -9.547 1.00 0.00 C ATOM 47 CD1 LEU A 3 -0.437 2.125 -9.752 1.00 0.00 C ATOM 48 CD2 LEU A 3 -1.207 4.311 -10.688 1.00 0.00 C ATOM 0 H LEU A 3 0.990 5.608 -7.960 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.919 5.918 -8.656 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.548 3.511 -7.391 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.111 3.567 -8.183 1.00 0.00 H new ATOM 0 HG LEU A 3 0.593 4.006 -9.542 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.037 1.886 -10.704 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.114 1.647 -8.942 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.464 1.760 -9.756 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.732 4.072 -11.639 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.235 3.947 -10.694 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.205 5.391 -10.543 1.00 0.00 H new ATOM 60 N THR A 4 -2.317 6.751 -6.315 1.00 0.00 N ATOM 61 CA THR A 4 -2.647 7.118 -4.911 1.00 0.00 C ATOM 62 C THR A 4 -3.089 5.871 -4.141 1.00 0.00 C ATOM 63 O THR A 4 -3.360 4.835 -4.715 1.00 0.00 O ATOM 64 CB THR A 4 -3.778 8.152 -4.905 1.00 0.00 C ATOM 65 OG1 THR A 4 -4.471 8.084 -3.668 1.00 0.00 O ATOM 66 CG2 THR A 4 -4.747 7.861 -6.054 1.00 0.00 C ATOM 0 H THR A 4 -2.820 7.276 -7.031 1.00 0.00 H new ATOM 0 HA THR A 4 -1.764 7.542 -4.432 1.00 0.00 H new ATOM 0 HB THR A 4 -3.359 9.150 -5.033 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.194 8.746 -3.661 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.550 8.598 -6.048 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.213 7.915 -7.003 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.168 6.863 -5.931 1.00 0.00 H new ATOM 74 N LEU A 5 -3.167 5.970 -2.842 1.00 0.00 N ATOM 75 CA LEU A 5 -3.596 4.804 -2.016 1.00 0.00 C ATOM 76 C LEU A 5 -4.841 4.175 -2.635 1.00 0.00 C ATOM 77 O LEU A 5 -4.868 3.005 -2.959 1.00 0.00 O ATOM 78 CB LEU A 5 -3.920 5.299 -0.601 1.00 0.00 C ATOM 79 CG LEU A 5 -4.025 4.115 0.379 1.00 0.00 C ATOM 80 CD1 LEU A 5 -4.093 4.650 1.817 1.00 0.00 C ATOM 81 CD2 LEU A 5 -5.285 3.274 0.084 1.00 0.00 C ATOM 0 H LEU A 5 -2.950 6.815 -2.313 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.801 4.060 -1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.145 5.988 -0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.858 5.854 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.147 3.481 0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.167 3.814 2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.192 5.224 2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.968 5.292 1.926 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.341 2.443 0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.172 3.898 0.189 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.233 2.886 -0.933 1.00 0.00 H new ATOM 93 N GLN A 6 -5.875 4.951 -2.798 1.00 0.00 N ATOM 94 CA GLN A 6 -7.137 4.415 -3.390 1.00 0.00 C ATOM 95 C GLN A 6 -6.820 3.552 -4.615 1.00 0.00 C ATOM 96 O GLN A 6 -6.921 2.342 -4.577 1.00 0.00 O ATOM 97 CB GLN A 6 -8.031 5.582 -3.814 1.00 0.00 C ATOM 98 CG GLN A 6 -8.625 6.249 -2.571 1.00 0.00 C ATOM 99 CD GLN A 6 -9.621 7.330 -2.997 1.00 0.00 C ATOM 100 OE1 GLN A 6 -10.497 7.084 -3.802 1.00 0.00 O ATOM 101 NE2 GLN A 6 -9.521 8.528 -2.487 1.00 0.00 N ATOM 0 H GLN A 6 -5.903 5.939 -2.546 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.648 3.805 -2.646 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -7.453 6.307 -4.387 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.829 5.225 -4.464 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.123 5.505 -1.949 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -7.831 6.689 -1.967 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.786 8.735 -1.811 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.178 9.257 -2.765 1.00 0.00 H new ATOM 110 N GLU A 7 -6.442 4.164 -5.704 1.00 0.00 N ATOM 111 CA GLU A 7 -6.128 3.380 -6.933 1.00 0.00 C ATOM 112 C GLU A 7 -5.110 2.285 -6.606 1.00 0.00 C ATOM 113 O GLU A 7 -5.285 1.136 -6.957 1.00 0.00 O ATOM 114 CB GLU A 7 -5.545 4.312 -7.995 1.00 0.00 C ATOM 115 CG GLU A 7 -5.527 3.596 -9.346 1.00 0.00 C ATOM 116 CD GLU A 7 -6.949 3.518 -9.901 1.00 0.00 C ATOM 117 OE1 GLU A 7 -7.845 4.031 -9.251 1.00 0.00 O ATOM 118 OE2 GLU A 7 -7.119 2.949 -10.967 1.00 0.00 O ATOM 0 H GLU A 7 -6.337 5.174 -5.796 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.042 2.921 -7.308 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.140 5.223 -8.062 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.535 4.612 -7.716 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.882 4.130 -10.044 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.114 2.594 -9.233 1.00 0.00 H new ATOM 125 N TRP A 8 -4.046 2.636 -5.939 1.00 0.00 N ATOM 126 CA TRP A 8 -3.007 1.625 -5.589 1.00 0.00 C ATOM 127 C TRP A 8 -3.676 0.364 -5.037 1.00 0.00 C ATOM 128 O TRP A 8 -3.293 -0.744 -5.357 1.00 0.00 O ATOM 129 CB TRP A 8 -2.082 2.220 -4.531 1.00 0.00 C ATOM 130 CG TRP A 8 -0.961 1.277 -4.234 1.00 0.00 C ATOM 131 CD1 TRP A 8 0.142 1.113 -5.002 1.00 0.00 C ATOM 132 CD2 TRP A 8 -0.807 0.375 -3.101 1.00 0.00 C ATOM 133 NE1 TRP A 8 0.963 0.172 -4.404 1.00 0.00 N ATOM 134 CE2 TRP A 8 0.422 -0.307 -3.235 1.00 0.00 C ATOM 135 CE3 TRP A 8 -1.604 0.088 -1.978 1.00 0.00 C ATOM 136 CZ2 TRP A 8 0.849 -1.237 -2.296 1.00 0.00 C ATOM 137 CZ3 TRP A 8 -1.177 -0.856 -1.027 1.00 0.00 C ATOM 138 CH2 TRP A 8 0.051 -1.515 -1.187 1.00 0.00 C ATOM 0 H TRP A 8 -3.850 3.584 -5.619 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.434 1.360 -6.478 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.683 3.172 -4.881 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.644 2.426 -3.620 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.347 1.630 -5.928 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.860 -0.129 -4.785 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.548 0.595 -1.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.795 -1.742 -2.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.797 -1.074 -0.170 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.378 -2.236 -0.453 1.00 0.00 H new ATOM 149 N ASN A 9 -4.674 0.523 -4.213 1.00 0.00 N ATOM 150 CA ASN A 9 -5.366 -0.669 -3.645 1.00 0.00 C ATOM 151 C ASN A 9 -6.347 -1.227 -4.679 1.00 0.00 C ATOM 152 O ASN A 9 -6.441 -2.420 -4.881 1.00 0.00 O ATOM 153 CB ASN A 9 -6.130 -0.263 -2.383 1.00 0.00 C ATOM 154 CG ASN A 9 -6.632 -1.518 -1.666 1.00 0.00 C ATOM 155 OD1 ASN A 9 -7.748 -1.553 -1.187 1.00 0.00 O ATOM 156 ND2 ASN A 9 -5.849 -2.558 -1.572 1.00 0.00 N ATOM 0 H ASN A 9 -5.040 1.425 -3.908 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.630 -1.432 -3.393 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -5.482 0.312 -1.722 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -6.970 0.380 -2.645 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.174 -3.400 -1.097 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.912 -2.529 -1.974 1.00 0.00 H new ATOM 163 N ALA A 10 -7.079 -0.373 -5.336 1.00 0.00 N ATOM 164 CA ALA A 10 -8.049 -0.857 -6.356 1.00 0.00 C ATOM 165 C ALA A 10 -7.298 -1.597 -7.468 1.00 0.00 C ATOM 166 O ALA A 10 -7.894 -2.110 -8.395 1.00 0.00 O ATOM 167 CB ALA A 10 -8.793 0.338 -6.955 1.00 0.00 C ATOM 0 H ALA A 10 -7.048 0.639 -5.211 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.762 -1.535 -5.886 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.504 -0.014 -7.702 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.328 0.867 -6.166 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.078 1.014 -7.424 1.00 0.00 H new ATOM 173 N ARG A 11 -5.993 -1.648 -7.390 1.00 0.00 N ATOM 174 CA ARG A 11 -5.202 -2.346 -8.450 1.00 0.00 C ATOM 175 C ARG A 11 -4.997 -3.814 -8.067 1.00 0.00 C ATOM 176 O ARG A 11 -4.860 -4.670 -8.918 1.00 0.00 O ATOM 177 CB ARG A 11 -3.837 -1.662 -8.598 1.00 0.00 C ATOM 178 CG ARG A 11 -3.992 -0.315 -9.331 1.00 0.00 C ATOM 179 CD ARG A 11 -3.937 -0.525 -10.851 1.00 0.00 C ATOM 180 NE ARG A 11 -2.650 -1.179 -11.221 1.00 0.00 N ATOM 181 CZ ARG A 11 -2.513 -1.726 -12.399 1.00 0.00 C ATOM 182 NH1 ARG A 11 -3.505 -1.707 -13.247 1.00 0.00 N ATOM 183 NH2 ARG A 11 -1.384 -2.292 -12.729 1.00 0.00 N ATOM 0 H ARG A 11 -5.440 -1.237 -6.638 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.744 -2.295 -9.394 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.395 -1.500 -7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.156 -2.309 -9.151 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.939 0.150 -9.055 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.200 0.368 -9.023 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.776 -1.142 -11.173 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.030 0.432 -11.364 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.877 -1.199 -10.555 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.387 -1.265 -12.990 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.398 -2.134 -14.167 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.608 -2.307 -12.067 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.277 -2.719 -13.649 1.00 0.00 H new ATOM 197 N GLN A 12 -4.970 -4.117 -6.799 1.00 0.00 N ATOM 198 CA GLN A 12 -4.768 -5.536 -6.386 1.00 0.00 C ATOM 199 C GLN A 12 -6.037 -6.337 -6.695 1.00 0.00 C ATOM 200 O GLN A 12 -7.136 -5.824 -6.634 1.00 0.00 O ATOM 201 CB GLN A 12 -4.450 -5.601 -4.879 1.00 0.00 C ATOM 202 CG GLN A 12 -3.730 -4.322 -4.433 1.00 0.00 C ATOM 203 CD GLN A 12 -2.574 -4.003 -5.384 1.00 0.00 C ATOM 204 OE1 GLN A 12 -2.217 -2.855 -5.559 1.00 0.00 O ATOM 205 NE2 GLN A 12 -1.970 -4.973 -6.008 1.00 0.00 N ATOM 0 H GLN A 12 -5.078 -3.450 -6.035 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.931 -5.963 -6.938 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.372 -5.725 -4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.827 -6.470 -4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.433 -3.489 -4.412 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.352 -4.445 -3.418 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.269 -5.937 -5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.198 -4.769 -6.643 1.00 0.00 H new ATOM 214 N ARG A 13 -5.891 -7.589 -7.035 1.00 0.00 N ATOM 215 CA ARG A 13 -7.088 -8.421 -7.355 1.00 0.00 C ATOM 216 C ARG A 13 -7.736 -8.915 -6.058 1.00 0.00 C ATOM 217 O ARG A 13 -8.754 -9.577 -6.077 1.00 0.00 O ATOM 218 CB ARG A 13 -6.664 -9.620 -8.208 1.00 0.00 C ATOM 219 CG ARG A 13 -5.580 -10.416 -7.477 1.00 0.00 C ATOM 220 CD ARG A 13 -5.072 -11.539 -8.386 1.00 0.00 C ATOM 221 NE ARG A 13 -4.339 -10.949 -9.542 1.00 0.00 N ATOM 222 CZ ARG A 13 -3.566 -11.701 -10.277 1.00 0.00 C ATOM 223 NH1 ARG A 13 -3.427 -12.968 -9.995 1.00 0.00 N ATOM 224 NH2 ARG A 13 -2.930 -11.186 -11.294 1.00 0.00 N ATOM 0 H ARG A 13 -4.995 -8.072 -7.105 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.808 -7.819 -7.909 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.525 -10.258 -8.408 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.289 -9.278 -9.173 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.757 -9.759 -7.198 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.981 -10.834 -6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.415 -12.205 -7.827 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.909 -12.141 -8.741 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.442 -9.958 -9.759 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.923 -13.371 -9.200 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.823 -13.555 -10.570 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -3.037 -10.196 -11.514 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.326 -11.774 -11.868 1.00 0.00 H new ATOM 238 N ARG A 14 -7.157 -8.595 -4.930 1.00 0.00 N ATOM 239 CA ARG A 14 -7.744 -9.042 -3.630 1.00 0.00 C ATOM 240 C ARG A 14 -7.450 -7.993 -2.553 1.00 0.00 C ATOM 241 O ARG A 14 -6.736 -8.251 -1.604 1.00 0.00 O ATOM 242 CB ARG A 14 -7.123 -10.386 -3.222 1.00 0.00 C ATOM 243 CG ARG A 14 -7.814 -11.526 -3.975 1.00 0.00 C ATOM 244 CD ARG A 14 -7.218 -12.863 -3.531 1.00 0.00 C ATOM 245 NE ARG A 14 -7.509 -13.080 -2.086 1.00 0.00 N ATOM 246 CZ ARG A 14 -7.353 -14.265 -1.562 1.00 0.00 C ATOM 247 NH1 ARG A 14 -6.943 -15.255 -2.304 1.00 0.00 N ATOM 248 NH2 ARG A 14 -7.606 -14.458 -0.296 1.00 0.00 N ATOM 0 H ARG A 14 -6.303 -8.043 -4.852 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.822 -9.160 -3.738 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.056 -10.386 -3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.226 -10.533 -2.147 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.886 -11.510 -3.778 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.686 -11.397 -5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.638 -13.676 -4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.141 -12.868 -3.701 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.830 -12.304 -1.507 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.744 -15.103 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.821 -16.182 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.926 -13.682 0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.484 -15.384 0.113 1.00 0.00 H new ATOM 262 N PRO A 15 -8.003 -6.817 -2.699 1.00 0.00 N ATOM 263 CA PRO A 15 -7.808 -5.708 -1.727 1.00 0.00 C ATOM 264 C PRO A 15 -8.766 -5.822 -0.535 1.00 0.00 C ATOM 265 O PRO A 15 -9.394 -6.842 -0.329 1.00 0.00 O ATOM 266 CB PRO A 15 -8.124 -4.468 -2.564 1.00 0.00 C ATOM 267 CG PRO A 15 -9.176 -4.927 -3.525 1.00 0.00 C ATOM 268 CD PRO A 15 -8.880 -6.410 -3.813 1.00 0.00 C ATOM 0 HA PRO A 15 -6.810 -5.699 -1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.484 -3.649 -1.941 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.239 -4.105 -3.087 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.172 -4.805 -3.099 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.148 -4.339 -4.443 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.794 -7.003 -3.839 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.388 -6.540 -4.777 1.00 0.00 H new ATOM 276 N ARG A 16 -8.887 -4.782 0.246 1.00 0.00 N ATOM 277 CA ARG A 16 -9.808 -4.828 1.422 1.00 0.00 C ATOM 278 C ARG A 16 -10.329 -3.417 1.709 1.00 0.00 C ATOM 279 O ARG A 16 -10.756 -2.712 0.816 1.00 0.00 O ATOM 280 CB ARG A 16 -9.056 -5.364 2.646 1.00 0.00 C ATOM 281 CG ARG A 16 -8.596 -6.799 2.373 1.00 0.00 C ATOM 282 CD ARG A 16 -8.134 -7.452 3.677 1.00 0.00 C ATOM 283 NE ARG A 16 -9.319 -7.758 4.527 1.00 0.00 N ATOM 284 CZ ARG A 16 -9.202 -8.575 5.539 1.00 0.00 C ATOM 285 NH1 ARG A 16 -8.045 -9.114 5.813 1.00 0.00 N ATOM 286 NH2 ARG A 16 -10.242 -8.853 6.277 1.00 0.00 N ATOM 0 H ARG A 16 -8.388 -3.901 0.121 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.648 -5.488 1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.196 -4.730 2.865 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.702 -5.338 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.412 -7.375 1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.782 -6.798 1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.581 -8.367 3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.454 -6.786 4.209 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.221 -7.330 4.319 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.232 -8.897 5.237 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.954 -9.752 6.604 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.146 -8.432 6.063 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.151 -9.491 7.067 1.00 0.00 H new ATOM 300 N SER A 17 -10.305 -2.995 2.947 1.00 0.00 N ATOM 301 CA SER A 17 -10.806 -1.628 3.285 1.00 0.00 C ATOM 302 C SER A 17 -9.644 -0.637 3.293 1.00 0.00 C ATOM 303 O SER A 17 -8.486 -1.009 3.263 1.00 0.00 O ATOM 304 CB SER A 17 -11.457 -1.654 4.668 1.00 0.00 C ATOM 305 OG SER A 17 -10.466 -1.926 5.649 1.00 0.00 O ATOM 0 H SER A 17 -9.960 -3.538 3.739 1.00 0.00 H new ATOM 0 HA SER A 17 -11.538 -1.319 2.538 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.937 -0.697 4.875 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.237 -2.415 4.701 1.00 0.00 H new ATOM 0 HG SER A 17 -10.231 -2.877 5.621 1.00 0.00 H new ATOM 311 N LEU A 18 -9.945 0.628 3.333 1.00 0.00 N ATOM 312 CA LEU A 18 -8.864 1.649 3.346 1.00 0.00 C ATOM 313 C LEU A 18 -8.238 1.699 4.739 1.00 0.00 C ATOM 314 O LEU A 18 -7.036 1.621 4.891 1.00 0.00 O ATOM 315 CB LEU A 18 -9.458 3.012 2.990 1.00 0.00 C ATOM 316 CG LEU A 18 -10.377 2.879 1.768 1.00 0.00 C ATOM 317 CD1 LEU A 18 -10.748 4.272 1.259 1.00 0.00 C ATOM 318 CD2 LEU A 18 -9.657 2.104 0.655 1.00 0.00 C ATOM 0 H LEU A 18 -10.894 1.000 3.357 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.096 1.390 2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.020 3.406 3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.659 3.723 2.779 1.00 0.00 H new ATOM 0 HG LEU A 18 -11.280 2.339 2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.401 4.180 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.265 4.821 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.843 4.809 0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.315 2.013 -0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.751 2.638 0.367 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.393 1.110 1.016 1.00 0.00 H new ATOM 330 N GLU A 19 -9.042 1.816 5.760 1.00 0.00 N ATOM 331 CA GLU A 19 -8.479 1.854 7.137 1.00 0.00 C ATOM 332 C GLU A 19 -7.648 0.592 7.357 1.00 0.00 C ATOM 333 O GLU A 19 -6.729 0.570 8.151 1.00 0.00 O ATOM 334 CB GLU A 19 -9.615 1.912 8.161 1.00 0.00 C ATOM 335 CG GLU A 19 -10.490 3.138 7.885 1.00 0.00 C ATOM 336 CD GLU A 19 -11.469 3.337 9.044 1.00 0.00 C ATOM 337 OE1 GLU A 19 -11.039 3.235 10.181 1.00 0.00 O ATOM 338 OE2 GLU A 19 -12.632 3.590 8.775 1.00 0.00 O ATOM 0 H GLU A 19 -10.058 1.886 5.700 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.853 2.738 7.259 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.215 1.004 8.106 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.207 1.963 9.170 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.866 4.024 7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.037 3.005 6.952 1.00 0.00 H new ATOM 345 N THR A 20 -7.949 -0.456 6.641 1.00 0.00 N ATOM 346 CA THR A 20 -7.156 -1.700 6.797 1.00 0.00 C ATOM 347 C THR A 20 -5.749 -1.418 6.267 1.00 0.00 C ATOM 348 O THR A 20 -4.763 -1.822 6.850 1.00 0.00 O ATOM 349 CB THR A 20 -7.819 -2.839 6.003 1.00 0.00 C ATOM 350 OG1 THR A 20 -8.924 -3.339 6.743 1.00 0.00 O ATOM 351 CG2 THR A 20 -6.822 -3.977 5.755 1.00 0.00 C ATOM 0 H THR A 20 -8.706 -0.502 5.959 1.00 0.00 H new ATOM 0 HA THR A 20 -7.107 -2.005 7.842 1.00 0.00 H new ATOM 0 HB THR A 20 -8.153 -2.450 5.041 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.537 -2.604 6.952 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.310 -4.772 5.192 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.972 -3.599 5.186 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.473 -4.370 6.710 1.00 0.00 H new ATOM 359 N VAL A 21 -5.648 -0.697 5.182 1.00 0.00 N ATOM 360 CA VAL A 21 -4.301 -0.364 4.648 1.00 0.00 C ATOM 361 C VAL A 21 -3.588 0.506 5.687 1.00 0.00 C ATOM 362 O VAL A 21 -2.394 0.404 5.883 1.00 0.00 O ATOM 363 CB VAL A 21 -4.436 0.399 3.318 1.00 0.00 C ATOM 364 CG1 VAL A 21 -3.117 1.107 2.979 1.00 0.00 C ATOM 365 CG2 VAL A 21 -4.775 -0.589 2.197 1.00 0.00 C ATOM 0 H VAL A 21 -6.435 -0.328 4.648 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.729 -1.273 4.460 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.229 1.141 3.415 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.224 1.644 2.036 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.868 1.812 3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.321 0.368 2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.871 -0.051 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.980 -1.330 2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.715 -1.090 2.426 1.00 0.00 H new ATOM 375 N ARG A 22 -4.316 1.356 6.367 1.00 0.00 N ATOM 376 CA ARG A 22 -3.670 2.213 7.398 1.00 0.00 C ATOM 377 C ARG A 22 -2.878 1.316 8.347 1.00 0.00 C ATOM 378 O ARG A 22 -1.787 1.644 8.769 1.00 0.00 O ATOM 379 CB ARG A 22 -4.745 2.972 8.182 1.00 0.00 C ATOM 380 CG ARG A 22 -4.094 4.076 9.032 1.00 0.00 C ATOM 381 CD ARG A 22 -3.800 5.327 8.169 1.00 0.00 C ATOM 382 NE ARG A 22 -2.419 5.834 8.460 1.00 0.00 N ATOM 383 CZ ARG A 22 -1.993 5.982 9.688 1.00 0.00 C ATOM 384 NH1 ARG A 22 -2.802 5.792 10.694 1.00 0.00 N ATOM 385 NH2 ARG A 22 -0.762 6.352 9.908 1.00 0.00 N ATOM 0 H ARG A 22 -5.321 1.491 6.252 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.004 2.933 6.923 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.468 3.410 7.494 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -5.293 2.283 8.824 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -4.754 4.344 9.857 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.168 3.705 9.472 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.891 5.080 7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.534 6.105 8.378 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.799 6.068 7.685 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.772 5.527 10.525 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.464 5.909 11.649 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.134 6.525 9.123 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.428 6.468 10.865 1.00 0.00 H new ATOM 399 N ARG A 23 -3.418 0.172 8.670 1.00 0.00 N ATOM 400 CA ARG A 23 -2.698 -0.763 9.569 1.00 0.00 C ATOM 401 C ARG A 23 -1.468 -1.285 8.836 1.00 0.00 C ATOM 402 O ARG A 23 -0.405 -1.434 9.406 1.00 0.00 O ATOM 403 CB ARG A 23 -3.617 -1.933 9.933 1.00 0.00 C ATOM 404 CG ARG A 23 -4.932 -1.388 10.499 1.00 0.00 C ATOM 405 CD ARG A 23 -5.917 -2.539 10.720 1.00 0.00 C ATOM 406 NE ARG A 23 -5.524 -3.302 11.938 1.00 0.00 N ATOM 407 CZ ARG A 23 -6.375 -4.118 12.498 1.00 0.00 C ATOM 408 NH1 ARG A 23 -7.567 -4.268 11.989 1.00 0.00 N ATOM 409 NH2 ARG A 23 -6.033 -4.784 13.567 1.00 0.00 N ATOM 0 H ARG A 23 -4.329 -0.153 8.347 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.398 -0.250 10.483 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.813 -2.544 9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.132 -2.577 10.666 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.747 -0.870 11.440 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.360 -0.658 9.812 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.929 -2.149 10.833 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.924 -3.198 9.852 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.591 -3.187 12.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.834 -3.748 11.153 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.232 -4.906 12.427 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.101 -4.667 13.965 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.698 -5.422 14.005 1.00 0.00 H new ATOM 423 N TRP A 24 -1.604 -1.561 7.565 1.00 0.00 N ATOM 424 CA TRP A 24 -0.442 -2.068 6.791 1.00 0.00 C ATOM 425 C TRP A 24 0.697 -1.057 6.894 1.00 0.00 C ATOM 426 O TRP A 24 1.810 -1.391 7.249 1.00 0.00 O ATOM 427 CB TRP A 24 -0.826 -2.251 5.320 1.00 0.00 C ATOM 428 CG TRP A 24 -1.975 -3.206 5.185 1.00 0.00 C ATOM 429 CD1 TRP A 24 -2.578 -3.880 6.197 1.00 0.00 C ATOM 430 CD2 TRP A 24 -2.665 -3.603 3.966 1.00 0.00 C ATOM 431 NE1 TRP A 24 -3.594 -4.659 5.671 1.00 0.00 N ATOM 432 CE2 TRP A 24 -3.687 -4.522 4.300 1.00 0.00 C ATOM 433 CE3 TRP A 24 -2.503 -3.252 2.615 1.00 0.00 C ATOM 434 CZ2 TRP A 24 -4.520 -5.074 3.325 1.00 0.00 C ATOM 435 CZ3 TRP A 24 -3.338 -3.807 1.631 1.00 0.00 C ATOM 436 CH2 TRP A 24 -4.344 -4.716 1.986 1.00 0.00 C ATOM 0 H TRP A 24 -2.469 -1.456 7.034 1.00 0.00 H new ATOM 0 HA TRP A 24 -0.130 -3.031 7.196 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.095 -1.288 4.887 1.00 0.00 H new ATOM 0 HB3 TRP A 24 0.031 -2.624 4.759 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -2.309 -3.819 7.241 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -4.200 -5.261 6.228 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -1.732 -2.551 2.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -5.295 -5.773 3.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -3.204 -3.532 0.595 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -4.983 -5.139 1.225 1.00 0.00 H new ATOM 447 N VAL A 25 0.422 0.182 6.593 1.00 0.00 N ATOM 448 CA VAL A 25 1.485 1.222 6.679 1.00 0.00 C ATOM 449 C VAL A 25 2.056 1.223 8.096 1.00 0.00 C ATOM 450 O VAL A 25 3.192 1.591 8.320 1.00 0.00 O ATOM 451 CB VAL A 25 0.883 2.597 6.379 1.00 0.00 C ATOM 452 CG1 VAL A 25 1.984 3.659 6.442 1.00 0.00 C ATOM 453 CG2 VAL A 25 0.251 2.596 4.981 1.00 0.00 C ATOM 0 H VAL A 25 -0.492 0.519 6.291 1.00 0.00 H new ATOM 0 HA VAL A 25 2.272 1.007 5.956 1.00 0.00 H new ATOM 0 HB VAL A 25 0.115 2.822 7.118 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.557 4.639 6.229 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.427 3.665 7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.753 3.430 5.704 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.176 3.577 4.774 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.014 2.368 4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.535 1.842 4.938 1.00 0.00 H new ATOM 463 N ARG A 26 1.275 0.805 9.054 1.00 0.00 N ATOM 464 CA ARG A 26 1.769 0.771 10.457 1.00 0.00 C ATOM 465 C ARG A 26 2.641 -0.469 10.652 1.00 0.00 C ATOM 466 O ARG A 26 3.652 -0.431 11.323 1.00 0.00 O ATOM 467 CB ARG A 26 0.575 0.719 11.414 1.00 0.00 C ATOM 468 CG ARG A 26 1.041 1.054 12.833 1.00 0.00 C ATOM 469 CD ARG A 26 -0.168 1.116 13.772 1.00 0.00 C ATOM 470 NE ARG A 26 -1.208 2.010 13.189 1.00 0.00 N ATOM 471 CZ ARG A 26 -2.429 1.979 13.653 1.00 0.00 C ATOM 472 NH1 ARG A 26 -2.739 1.161 14.620 1.00 0.00 N ATOM 473 NH2 ARG A 26 -3.339 2.766 13.146 1.00 0.00 N ATOM 0 H ARG A 26 0.315 0.485 8.924 1.00 0.00 H new ATOM 0 HA ARG A 26 2.357 1.665 10.664 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.191 1.426 11.095 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.122 -0.272 11.393 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.746 0.300 13.182 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.567 2.009 12.838 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.576 0.117 13.923 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.137 1.486 14.751 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.967 2.645 12.428 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.028 0.545 15.015 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.692 1.137 14.982 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.096 3.404 12.388 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.292 2.742 13.508 1.00 0.00 H new ATOM 487 N GLU A 27 2.260 -1.568 10.060 1.00 0.00 N ATOM 488 CA GLU A 27 3.070 -2.811 10.202 1.00 0.00 C ATOM 489 C GLU A 27 4.266 -2.747 9.249 1.00 0.00 C ATOM 490 O GLU A 27 4.988 -3.709 9.077 1.00 0.00 O ATOM 491 CB GLU A 27 2.207 -4.027 9.856 1.00 0.00 C ATOM 492 CG GLU A 27 1.112 -4.195 10.911 1.00 0.00 C ATOM 493 CD GLU A 27 0.372 -5.512 10.674 1.00 0.00 C ATOM 494 OE1 GLU A 27 -0.590 -5.501 9.924 1.00 0.00 O ATOM 495 OE2 GLU A 27 0.780 -6.509 11.245 1.00 0.00 O ATOM 0 H GLU A 27 1.423 -1.659 9.484 1.00 0.00 H new ATOM 0 HA GLU A 27 3.425 -2.900 11.229 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.760 -3.900 8.870 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.825 -4.924 9.812 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.550 -4.186 11.909 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.414 -3.359 10.862 1.00 0.00 H new ATOM 502 N SER A 28 4.480 -1.620 8.626 1.00 0.00 N ATOM 503 CA SER A 28 5.627 -1.493 7.685 1.00 0.00 C ATOM 504 C SER A 28 5.524 -2.569 6.600 1.00 0.00 C ATOM 505 O SER A 28 6.511 -3.143 6.187 1.00 0.00 O ATOM 506 CB SER A 28 6.939 -1.665 8.451 1.00 0.00 C ATOM 507 OG SER A 28 8.014 -1.174 7.662 1.00 0.00 O ATOM 0 H SER A 28 3.909 -0.781 8.729 1.00 0.00 H new ATOM 0 HA SER A 28 5.604 -0.507 7.220 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.893 -1.127 9.398 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.099 -2.717 8.689 1.00 0.00 H new ATOM 0 HG SER A 28 8.056 -1.673 6.819 1.00 0.00 H new ATOM 513 N ARG A 29 4.335 -2.843 6.133 1.00 0.00 N ATOM 514 CA ARG A 29 4.167 -3.878 5.072 1.00 0.00 C ATOM 515 C ARG A 29 4.303 -3.213 3.701 1.00 0.00 C ATOM 516 O ARG A 29 4.639 -3.846 2.720 1.00 0.00 O ATOM 517 CB ARG A 29 2.780 -4.513 5.194 1.00 0.00 C ATOM 518 CG ARG A 29 2.767 -5.488 6.372 1.00 0.00 C ATOM 519 CD ARG A 29 1.352 -6.034 6.567 1.00 0.00 C ATOM 520 NE ARG A 29 1.357 -7.042 7.664 1.00 0.00 N ATOM 521 CZ ARG A 29 0.232 -7.432 8.197 1.00 0.00 C ATOM 522 NH1 ARG A 29 -0.897 -6.939 7.770 1.00 0.00 N ATOM 523 NH2 ARG A 29 0.237 -8.317 9.156 1.00 0.00 N ATOM 0 H ARG A 29 3.472 -2.394 6.441 1.00 0.00 H new ATOM 0 HA ARG A 29 4.929 -4.649 5.186 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.026 -3.740 5.340 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.526 -5.036 4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.462 -6.307 6.187 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.102 -4.984 7.279 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.667 -5.221 6.808 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.995 -6.488 5.643 1.00 0.00 H new ATOM 0 HE ARG A 29 2.240 -7.427 7.998 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.901 -6.248 7.019 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.777 -7.244 8.187 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.120 -8.704 9.489 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.642 -8.622 9.573 1.00 0.00 H new ATOM 537 N ILE A 30 4.048 -1.936 3.631 1.00 0.00 N ATOM 538 CA ILE A 30 4.163 -1.218 2.331 1.00 0.00 C ATOM 539 C ILE A 30 5.638 -0.965 2.023 1.00 0.00 C ATOM 540 O ILE A 30 6.400 -0.581 2.887 1.00 0.00 O ATOM 541 CB ILE A 30 3.435 0.125 2.426 1.00 0.00 C ATOM 542 CG1 ILE A 30 2.026 -0.084 2.995 1.00 0.00 C ATOM 543 CG2 ILE A 30 3.337 0.757 1.037 1.00 0.00 C ATOM 544 CD1 ILE A 30 1.296 -1.174 2.207 1.00 0.00 C ATOM 0 H ILE A 30 3.764 -1.357 4.421 1.00 0.00 H new ATOM 0 HA ILE A 30 3.718 -1.823 1.541 1.00 0.00 H new ATOM 0 HB ILE A 30 3.994 0.787 3.087 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.088 -0.365 4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.464 0.849 2.947 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.818 1.713 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.339 0.917 0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.784 0.093 0.373 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.297 -1.314 2.620 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.218 -0.877 1.161 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.852 -2.109 2.278 1.00 0.00 H new ATOM 556 N PHE A 31 6.054 -1.171 0.799 1.00 0.00 N ATOM 557 CA PHE A 31 7.491 -0.926 0.466 1.00 0.00 C ATOM 558 C PHE A 31 7.660 -0.718 -1.058 1.00 0.00 C ATOM 559 O PHE A 31 7.343 -1.606 -1.823 1.00 0.00 O ATOM 560 CB PHE A 31 8.319 -2.140 0.887 1.00 0.00 C ATOM 561 CG PHE A 31 9.786 -1.789 0.826 1.00 0.00 C ATOM 562 CD1 PHE A 31 10.505 -1.988 -0.359 1.00 0.00 C ATOM 563 CD2 PHE A 31 10.428 -1.263 1.954 1.00 0.00 C ATOM 564 CE1 PHE A 31 11.864 -1.661 -0.417 1.00 0.00 C ATOM 565 CE2 PHE A 31 11.788 -0.936 1.895 1.00 0.00 C ATOM 566 CZ PHE A 31 12.506 -1.134 0.710 1.00 0.00 C ATOM 0 H PHE A 31 5.472 -1.493 0.026 1.00 0.00 H new ATOM 0 HA PHE A 31 7.827 -0.033 0.994 1.00 0.00 H new ATOM 0 HB2 PHE A 31 8.048 -2.446 1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.108 -2.984 0.231 1.00 0.00 H new ATOM 0 HD1 PHE A 31 10.010 -2.394 -1.229 1.00 0.00 H new ATOM 0 HD2 PHE A 31 9.874 -1.110 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 31 12.418 -1.815 -1.331 1.00 0.00 H new ATOM 0 HE2 PHE A 31 12.284 -0.531 2.765 1.00 0.00 H new ATOM 0 HZ PHE A 31 13.555 -0.880 0.665 1.00 0.00 H new ATOM 576 N PRO A 32 8.174 0.418 -1.522 1.00 0.00 N ATOM 577 CA PRO A 32 8.605 1.588 -0.682 1.00 0.00 C ATOM 578 C PRO A 32 7.404 2.265 0.004 1.00 0.00 C ATOM 579 O PRO A 32 6.275 2.092 -0.412 1.00 0.00 O ATOM 580 CB PRO A 32 9.271 2.553 -1.694 1.00 0.00 C ATOM 581 CG PRO A 32 9.519 1.731 -2.919 1.00 0.00 C ATOM 582 CD PRO A 32 8.410 0.687 -2.947 1.00 0.00 C ATOM 0 HA PRO A 32 9.275 1.289 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.623 3.401 -1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.202 2.958 -1.297 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.497 2.349 -3.816 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.501 1.259 -2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.514 1.063 -3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.715 -0.212 -3.482 1.00 0.00 H new ATOM 590 N PRO A 33 7.642 3.032 1.037 1.00 0.00 N ATOM 591 CA PRO A 33 6.552 3.742 1.770 1.00 0.00 C ATOM 592 C PRO A 33 6.019 4.939 0.967 1.00 0.00 C ATOM 593 O PRO A 33 6.683 5.435 0.079 1.00 0.00 O ATOM 594 CB PRO A 33 7.238 4.205 3.062 1.00 0.00 C ATOM 595 CG PRO A 33 8.677 4.372 2.689 1.00 0.00 C ATOM 596 CD PRO A 33 8.966 3.309 1.621 1.00 0.00 C ATOM 0 HA PRO A 33 5.683 3.109 1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.811 5.141 3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 33 7.118 3.471 3.859 1.00 0.00 H new ATOM 0 HG2 PRO A 33 8.866 5.374 2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 33 9.323 4.238 3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.666 3.676 0.870 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.407 2.413 2.057 1.00 0.00 H new ATOM 604 N PRO A 34 4.831 5.402 1.272 1.00 0.00 N ATOM 605 CA PRO A 34 4.215 6.559 0.557 1.00 0.00 C ATOM 606 C PRO A 34 4.836 7.895 0.984 1.00 0.00 C ATOM 607 O PRO A 34 5.658 7.951 1.877 1.00 0.00 O ATOM 608 CB PRO A 34 2.743 6.486 0.973 1.00 0.00 C ATOM 609 CG PRO A 34 2.772 5.874 2.336 1.00 0.00 C ATOM 610 CD PRO A 34 3.941 4.881 2.327 1.00 0.00 C ATOM 0 HA PRO A 34 4.366 6.508 -0.521 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.286 7.475 0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.163 5.880 0.277 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.913 6.636 3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.832 5.368 2.557 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.444 4.845 3.294 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.605 3.868 2.104 1.00 0.00 H new ATOM 618 N VAL A 35 4.448 8.972 0.346 1.00 0.00 N ATOM 619 CA VAL A 35 5.007 10.308 0.699 1.00 0.00 C ATOM 620 C VAL A 35 4.024 11.060 1.604 1.00 0.00 C ATOM 621 O VAL A 35 2.824 10.976 1.439 1.00 0.00 O ATOM 622 CB VAL A 35 5.249 11.101 -0.598 1.00 0.00 C ATOM 623 CG1 VAL A 35 5.729 10.141 -1.688 1.00 0.00 C ATOM 624 CG2 VAL A 35 3.953 11.793 -1.060 1.00 0.00 C ATOM 0 H VAL A 35 3.763 8.980 -0.409 1.00 0.00 H new ATOM 0 HA VAL A 35 5.948 10.188 1.235 1.00 0.00 H new ATOM 0 HB VAL A 35 6.004 11.865 -0.411 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.903 10.695 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.657 9.665 -1.371 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.970 9.378 -1.861 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.144 12.348 -1.978 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.185 11.042 -1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.611 12.479 -0.285 1.00 0.00 H new ATOM 634 N LYS A 36 4.534 11.807 2.538 1.00 0.00 N ATOM 635 CA LYS A 36 3.663 12.588 3.448 1.00 0.00 C ATOM 636 C LYS A 36 3.121 13.798 2.684 1.00 0.00 C ATOM 637 O LYS A 36 3.590 14.906 2.850 1.00 0.00 O ATOM 638 CB LYS A 36 4.508 13.067 4.636 1.00 0.00 C ATOM 639 CG LYS A 36 4.752 11.908 5.645 1.00 0.00 C ATOM 640 CD LYS A 36 3.972 12.155 6.946 1.00 0.00 C ATOM 641 CE LYS A 36 4.218 11.000 7.920 1.00 0.00 C ATOM 642 NZ LYS A 36 5.578 11.134 8.517 1.00 0.00 N ATOM 0 H LYS A 36 5.534 11.910 2.711 1.00 0.00 H new ATOM 0 HA LYS A 36 2.833 11.979 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.463 13.450 4.277 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.002 13.892 5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.442 10.961 5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.817 11.825 5.862 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.285 13.097 7.396 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.907 12.243 6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.462 11.005 8.705 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.130 10.046 7.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.689 10.443 9.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.297 10.957 7.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.698 12.096 8.895 1.00 0.00 H new ATOM 656 N ASP A 37 2.152 13.592 1.835 1.00 0.00 N ATOM 657 CA ASP A 37 1.597 14.730 1.050 1.00 0.00 C ATOM 658 C ASP A 37 0.916 15.726 1.991 1.00 0.00 C ATOM 659 O ASP A 37 -0.282 15.921 1.945 1.00 0.00 O ATOM 660 CB ASP A 37 0.583 14.194 0.033 1.00 0.00 C ATOM 661 CG ASP A 37 1.085 12.866 -0.528 1.00 0.00 C ATOM 662 OD1 ASP A 37 0.901 11.857 0.134 1.00 0.00 O ATOM 663 OD2 ASP A 37 1.645 12.880 -1.610 1.00 0.00 O ATOM 0 H ASP A 37 1.721 12.686 1.651 1.00 0.00 H new ATOM 0 HA ASP A 37 2.404 15.239 0.524 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.388 14.057 0.508 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.445 14.914 -0.774 1.00 0.00 H new ATOM 668 N GLY A 38 1.677 16.362 2.839 1.00 0.00 N ATOM 669 CA GLY A 38 1.089 17.350 3.785 1.00 0.00 C ATOM 670 C GLY A 38 0.183 16.633 4.783 1.00 0.00 C ATOM 671 O GLY A 38 0.357 16.738 5.981 1.00 0.00 O ATOM 0 H GLY A 38 2.686 16.238 2.917 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.883 17.878 4.314 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.519 18.099 3.235 1.00 0.00 H new ATOM 675 N ARG A 39 -0.792 15.907 4.298 1.00 0.00 N ATOM 676 CA ARG A 39 -1.727 15.181 5.214 1.00 0.00 C ATOM 677 C ARG A 39 -2.082 13.816 4.604 1.00 0.00 C ATOM 678 O ARG A 39 -2.369 12.869 5.309 1.00 0.00 O ATOM 679 CB ARG A 39 -3.029 15.996 5.415 1.00 0.00 C ATOM 680 CG ARG A 39 -2.748 17.513 5.457 1.00 0.00 C ATOM 681 CD ARG A 39 -2.051 17.913 6.775 1.00 0.00 C ATOM 682 NE ARG A 39 -0.993 18.921 6.482 1.00 0.00 N ATOM 683 CZ ARG A 39 -0.475 19.624 7.451 1.00 0.00 C ATOM 684 NH1 ARG A 39 -0.882 19.443 8.678 1.00 0.00 N ATOM 685 NH2 ARG A 39 0.451 20.507 7.194 1.00 0.00 N ATOM 0 H ARG A 39 -0.982 15.785 3.303 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.237 15.046 6.178 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.725 15.776 4.605 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.512 15.689 6.343 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.121 17.793 4.611 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.684 18.062 5.356 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.778 18.324 7.475 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.613 17.035 7.250 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.674 19.061 5.523 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.605 18.752 8.879 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.477 19.993 9.436 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.770 20.647 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.856 21.057 7.952 1.00 0.00 H new ATOM 699 N GLU A 40 -2.081 13.714 3.300 1.00 0.00 N ATOM 700 CA GLU A 40 -2.437 12.418 2.645 1.00 0.00 C ATOM 701 C GLU A 40 -1.192 11.541 2.481 1.00 0.00 C ATOM 702 O GLU A 40 -0.127 11.836 2.986 1.00 0.00 O ATOM 703 CB GLU A 40 -3.060 12.704 1.260 1.00 0.00 C ATOM 704 CG GLU A 40 -4.582 12.819 1.382 1.00 0.00 C ATOM 705 CD GLU A 40 -4.938 13.822 2.482 1.00 0.00 C ATOM 706 OE1 GLU A 40 -4.684 14.999 2.288 1.00 0.00 O ATOM 707 OE2 GLU A 40 -5.460 13.394 3.499 1.00 0.00 O ATOM 0 H GLU A 40 -1.849 14.473 2.659 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.154 11.887 3.271 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.649 13.627 0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.802 11.905 0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.009 13.140 0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.013 11.844 1.612 1.00 0.00 H new ATOM 714 N TYR A 41 -1.345 10.452 1.775 1.00 0.00 N ATOM 715 CA TYR A 41 -0.208 9.510 1.551 1.00 0.00 C ATOM 716 C TYR A 41 -0.290 8.970 0.120 1.00 0.00 C ATOM 717 O TYR A 41 -1.152 8.174 -0.194 1.00 0.00 O ATOM 718 CB TYR A 41 -0.339 8.340 2.529 1.00 0.00 C ATOM 719 CG TYR A 41 -0.098 8.829 3.937 1.00 0.00 C ATOM 720 CD1 TYR A 41 1.166 9.301 4.300 1.00 0.00 C ATOM 721 CD2 TYR A 41 -1.135 8.808 4.879 1.00 0.00 C ATOM 722 CE1 TYR A 41 1.397 9.754 5.601 1.00 0.00 C ATOM 723 CE2 TYR A 41 -0.904 9.262 6.183 1.00 0.00 C ATOM 724 CZ TYR A 41 0.362 9.735 6.544 1.00 0.00 C ATOM 725 OH TYR A 41 0.591 10.182 7.829 1.00 0.00 O ATOM 0 H TYR A 41 -2.223 10.171 1.338 1.00 0.00 H new ATOM 0 HA TYR A 41 0.742 10.023 1.704 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.332 7.897 2.452 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.378 7.559 2.276 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.965 9.316 3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.112 8.442 4.599 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.374 10.119 5.880 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.703 9.247 6.910 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.232 10.102 8.355 1.00 0.00 H new ATOM 735 N LEU A 42 0.589 9.386 -0.758 1.00 0.00 N ATOM 736 CA LEU A 42 0.521 8.867 -2.163 1.00 0.00 C ATOM 737 C LEU A 42 1.277 7.541 -2.251 1.00 0.00 C ATOM 738 O LEU A 42 2.387 7.410 -1.773 1.00 0.00 O ATOM 739 CB LEU A 42 1.145 9.872 -3.140 1.00 0.00 C ATOM 740 CG LEU A 42 0.195 11.063 -3.371 1.00 0.00 C ATOM 741 CD1 LEU A 42 0.911 12.124 -4.218 1.00 0.00 C ATOM 742 CD2 LEU A 42 -1.086 10.599 -4.102 1.00 0.00 C ATOM 0 H LEU A 42 1.339 10.051 -0.570 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.525 8.719 -2.431 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.096 10.229 -2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.359 9.380 -4.089 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.086 11.484 -2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.243 12.969 -4.384 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.804 12.465 -3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.195 11.692 -5.178 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.746 11.453 -4.257 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.818 10.167 -5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.598 9.850 -3.499 1.00 0.00 H new ATOM 754 N PHE A 43 0.677 6.553 -2.864 1.00 0.00 N ATOM 755 CA PHE A 43 1.343 5.224 -2.996 1.00 0.00 C ATOM 756 C PHE A 43 2.074 5.159 -4.341 1.00 0.00 C ATOM 757 O PHE A 43 1.464 5.034 -5.384 1.00 0.00 O ATOM 758 CB PHE A 43 0.268 4.121 -2.924 1.00 0.00 C ATOM 759 CG PHE A 43 0.066 3.688 -1.487 1.00 0.00 C ATOM 760 CD1 PHE A 43 -0.543 4.554 -0.571 1.00 0.00 C ATOM 761 CD2 PHE A 43 0.503 2.423 -1.070 1.00 0.00 C ATOM 762 CE1 PHE A 43 -0.716 4.157 0.758 1.00 0.00 C ATOM 763 CE2 PHE A 43 0.326 2.026 0.260 1.00 0.00 C ATOM 764 CZ PHE A 43 -0.284 2.893 1.174 1.00 0.00 C ATOM 0 H PHE A 43 -0.252 6.611 -3.281 1.00 0.00 H new ATOM 0 HA PHE A 43 2.065 5.080 -2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -0.671 4.489 -3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.570 3.267 -3.531 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.879 5.529 -0.891 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.976 1.755 -1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.184 4.827 1.465 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.660 1.051 0.581 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.421 2.586 2.200 1.00 0.00 H new ATOM 774 N HIS A 44 3.375 5.233 -4.324 1.00 0.00 N ATOM 775 CA HIS A 44 4.136 5.168 -5.602 1.00 0.00 C ATOM 776 C HIS A 44 3.852 3.830 -6.287 1.00 0.00 C ATOM 777 O HIS A 44 3.800 2.798 -5.652 1.00 0.00 O ATOM 778 CB HIS A 44 5.635 5.285 -5.313 1.00 0.00 C ATOM 779 CG HIS A 44 6.395 5.277 -6.611 1.00 0.00 C ATOM 780 ND1 HIS A 44 5.760 5.380 -7.838 1.00 0.00 N ATOM 781 CD2 HIS A 44 7.735 5.176 -6.888 1.00 0.00 C ATOM 782 CE1 HIS A 44 6.711 5.341 -8.790 1.00 0.00 C ATOM 783 NE2 HIS A 44 7.933 5.217 -8.265 1.00 0.00 N ATOM 0 H HIS A 44 3.943 5.335 -3.483 1.00 0.00 H new ATOM 0 HA HIS A 44 3.830 5.987 -6.253 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.840 6.204 -4.764 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.961 4.458 -4.683 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.517 5.079 -6.150 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.510 5.402 -9.849 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.820 5.164 -8.765 1.00 0.00 H new ATOM 791 N GLU A 45 3.662 3.842 -7.580 1.00 0.00 N ATOM 792 CA GLU A 45 3.376 2.573 -8.311 1.00 0.00 C ATOM 793 C GLU A 45 4.333 1.473 -7.836 1.00 0.00 C ATOM 794 O GLU A 45 4.000 0.304 -7.838 1.00 0.00 O ATOM 795 CB GLU A 45 3.565 2.804 -9.815 1.00 0.00 C ATOM 796 CG GLU A 45 3.494 1.467 -10.557 1.00 0.00 C ATOM 797 CD GLU A 45 3.326 1.720 -12.057 1.00 0.00 C ATOM 798 OE1 GLU A 45 4.254 2.235 -12.657 1.00 0.00 O ATOM 799 OE2 GLU A 45 2.271 1.394 -12.578 1.00 0.00 O ATOM 0 H GLU A 45 3.693 4.679 -8.163 1.00 0.00 H new ATOM 0 HA GLU A 45 2.350 2.263 -8.113 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.795 3.479 -10.188 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.526 3.283 -10.001 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.401 0.890 -10.375 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.659 0.875 -10.182 1.00 0.00 H new ATOM 806 N SER A 46 5.519 1.838 -7.439 1.00 0.00 N ATOM 807 CA SER A 46 6.499 0.814 -6.976 1.00 0.00 C ATOM 808 C SER A 46 6.100 0.289 -5.594 1.00 0.00 C ATOM 809 O SER A 46 6.805 -0.503 -5.000 1.00 0.00 O ATOM 810 CB SER A 46 7.890 1.442 -6.892 1.00 0.00 C ATOM 811 OG SER A 46 8.859 0.415 -6.716 1.00 0.00 O ATOM 0 H SER A 46 5.854 2.801 -7.415 1.00 0.00 H new ATOM 0 HA SER A 46 6.508 -0.014 -7.685 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.102 2.007 -7.800 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.934 2.146 -6.061 1.00 0.00 H new ATOM 0 HG SER A 46 8.519 -0.251 -6.083 1.00 0.00 H new ATOM 817 N ALA A 47 4.979 0.711 -5.070 1.00 0.00 N ATOM 818 CA ALA A 47 4.561 0.215 -3.732 1.00 0.00 C ATOM 819 C ALA A 47 3.973 -1.186 -3.883 1.00 0.00 C ATOM 820 O ALA A 47 3.247 -1.471 -4.816 1.00 0.00 O ATOM 821 CB ALA A 47 3.517 1.166 -3.133 1.00 0.00 C ATOM 0 H ALA A 47 4.340 1.374 -5.510 1.00 0.00 H new ATOM 0 HA ALA A 47 5.422 0.176 -3.065 1.00 0.00 H new ATOM 0 HB1 ALA A 47 3.212 0.801 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 47 3.948 2.162 -3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.648 1.212 -3.789 1.00 0.00 H new ATOM 827 N VAL A 48 4.286 -2.063 -2.972 1.00 0.00 N ATOM 828 CA VAL A 48 3.755 -3.454 -3.048 1.00 0.00 C ATOM 829 C VAL A 48 3.643 -4.013 -1.629 1.00 0.00 C ATOM 830 O VAL A 48 4.454 -3.717 -0.771 1.00 0.00 O ATOM 831 CB VAL A 48 4.716 -4.328 -3.855 1.00 0.00 C ATOM 832 CG1 VAL A 48 4.650 -3.939 -5.334 1.00 0.00 C ATOM 833 CG2 VAL A 48 6.142 -4.129 -3.339 1.00 0.00 C ATOM 0 H VAL A 48 4.891 -1.876 -2.172 1.00 0.00 H new ATOM 0 HA VAL A 48 2.778 -3.450 -3.532 1.00 0.00 H new ATOM 0 HB VAL A 48 4.431 -5.374 -3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 48 5.336 -4.564 -5.906 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.635 -4.083 -5.703 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.932 -2.892 -5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.827 -4.752 -3.914 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.425 -3.082 -3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.191 -4.411 -2.287 1.00 0.00 H new ATOM 843 N LYS A 49 2.647 -4.816 -1.372 1.00 0.00 N ATOM 844 CA LYS A 49 2.487 -5.395 -0.005 1.00 0.00 C ATOM 845 C LYS A 49 3.366 -6.641 0.122 1.00 0.00 C ATOM 846 O LYS A 49 3.381 -7.494 -0.743 1.00 0.00 O ATOM 847 CB LYS A 49 1.013 -5.759 0.240 1.00 0.00 C ATOM 848 CG LYS A 49 0.476 -6.684 -0.884 1.00 0.00 C ATOM 849 CD LYS A 49 0.511 -8.159 -0.434 1.00 0.00 C ATOM 850 CE LYS A 49 -0.743 -8.487 0.385 1.00 0.00 C ATOM 851 NZ LYS A 49 -1.953 -8.304 -0.466 1.00 0.00 N ATOM 0 H LYS A 49 1.937 -5.097 -2.048 1.00 0.00 H new ATOM 0 HA LYS A 49 2.793 -4.661 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.913 -6.257 1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.413 -4.850 0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.545 -6.400 -1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.077 -6.558 -1.785 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.568 -8.812 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.404 -8.345 0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.694 -9.513 0.750 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.799 -7.839 1.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.687 -8.982 -0.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.313 -7.335 -0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.704 -8.467 -1.463 1.00 0.00 H new ATOM 865 N VAL A 50 4.107 -6.749 1.193 1.00 0.00 N ATOM 866 CA VAL A 50 4.995 -7.933 1.379 1.00 0.00 C ATOM 867 C VAL A 50 4.227 -9.049 2.086 1.00 0.00 C ATOM 868 O VAL A 50 3.262 -8.806 2.784 1.00 0.00 O ATOM 869 CB VAL A 50 6.201 -7.530 2.228 1.00 0.00 C ATOM 870 CG1 VAL A 50 7.034 -6.493 1.474 1.00 0.00 C ATOM 871 CG2 VAL A 50 5.724 -6.931 3.553 1.00 0.00 C ATOM 0 H VAL A 50 4.135 -6.065 1.949 1.00 0.00 H new ATOM 0 HA VAL A 50 5.332 -8.289 0.406 1.00 0.00 H new ATOM 0 HB VAL A 50 6.809 -8.412 2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 50 7.893 -6.206 2.080 1.00 0.00 H new ATOM 0 HG12 VAL A 50 7.380 -6.919 0.532 1.00 0.00 H new ATOM 0 HG13 VAL A 50 6.423 -5.613 1.271 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.587 -6.645 4.155 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.112 -6.051 3.355 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.133 -7.670 4.094 1.00 0.00 H new