USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 277 hydrogens (2 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 24 ASN : amide:sc= 1.12 K(o=1.9,f=-2.5!) USER MOD Set 1.2: A 27 GLN : amide:sc= 0.819 K(o=1.9,f=-5.7!) USER MOD Set 2.1: A 7 ASN : amide:sc= 0.877 K(o=1.1,f=-5.7!) USER MOD Set 2.2: A 9 GLN : amide:sc= 0.187 K(o=1.1,f=-5.3!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.772 X(o=-0.77,f=-0.6) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0.627 K(o=0.63,f=-3.8!) USER MOD Single : A 22 ASN : amide:sc= 0.343 X(o=0.34,f=-0.11) USER MOD Single : A 29 ASN : amide:sc= -0.0559 K(o=-0.056,f=-2.5) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= -0.0855 (180deg=-0.191) USER MOD Single : A 33 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0175) USER MOD Single : A 34 SER OG : rot 71:sc= 0.852 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 6 -2.058 8.547 3.978 1.00 0.00 N ATOM 2 CA PHE A 6 -1.871 9.887 4.562 1.00 0.00 C ATOM 3 C PHE A 6 -3.044 10.805 4.207 1.00 0.00 C ATOM 4 O PHE A 6 -3.869 11.097 5.070 1.00 0.00 O ATOM 5 CB PHE A 6 -0.516 10.502 4.169 1.00 0.00 C ATOM 6 CG PHE A 6 0.717 9.631 4.363 1.00 0.00 C ATOM 7 CD1 PHE A 6 0.820 8.730 5.442 1.00 0.00 C ATOM 8 CD2 PHE A 6 1.793 9.757 3.463 1.00 0.00 C ATOM 9 CE1 PHE A 6 1.958 7.914 5.575 1.00 0.00 C ATOM 10 CE2 PHE A 6 2.932 8.945 3.598 1.00 0.00 C ATOM 11 CZ PHE A 6 3.012 8.020 4.652 1.00 0.00 C ATOM 0 HA PHE A 6 -1.856 9.777 5.646 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.566 10.790 3.119 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.379 11.417 4.745 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.023 8.666 6.168 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.742 10.482 2.664 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.022 7.205 6.387 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.745 9.032 2.892 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.884 7.390 4.753 1.00 0.00 H new ATOM 23 N ASN A 7 -3.128 11.243 2.943 1.00 0.00 N ATOM 24 CA ASN A 7 -4.253 12.017 2.430 1.00 0.00 C ATOM 25 C ASN A 7 -5.327 11.069 1.890 1.00 0.00 C ATOM 26 O ASN A 7 -5.189 9.853 1.998 1.00 0.00 O ATOM 27 CB ASN A 7 -3.774 13.013 1.359 1.00 0.00 C ATOM 28 CG ASN A 7 -3.472 12.356 0.009 1.00 0.00 C ATOM 29 OD1 ASN A 7 -2.854 11.297 -0.047 1.00 0.00 O ATOM 30 ND2 ASN A 7 -3.914 12.982 -1.084 1.00 0.00 N ATOM 0 H ASN A 7 -2.406 11.065 2.245 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.695 12.600 3.238 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.536 13.779 1.219 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.877 13.518 1.718 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.742 12.581 -2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.424 13.861 -0.997 1.00 0.00 H new ATOM 37 N MET A 8 -6.384 11.634 1.293 1.00 0.00 N ATOM 38 CA MET A 8 -7.484 10.908 0.669 1.00 0.00 C ATOM 39 C MET A 8 -6.980 9.764 -0.219 1.00 0.00 C ATOM 40 O MET A 8 -7.482 8.646 -0.134 1.00 0.00 O ATOM 41 CB MET A 8 -8.318 11.913 -0.142 1.00 0.00 C ATOM 42 CG MET A 8 -9.586 11.311 -0.758 1.00 0.00 C ATOM 43 SD MET A 8 -10.843 10.779 0.434 1.00 0.00 S ATOM 44 CE MET A 8 -12.194 10.400 -0.711 1.00 0.00 C ATOM 0 H MET A 8 -6.495 12.646 1.232 1.00 0.00 H new ATOM 0 HA MET A 8 -8.099 10.446 1.441 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.599 12.744 0.505 1.00 0.00 H new ATOM 0 HB3 MET A 8 -7.699 12.325 -0.939 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.031 12.048 -1.427 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.303 10.455 -1.370 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.061 10.054 -0.149 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.459 11.297 -1.271 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.876 9.621 -1.404 1.00 0.00 H new ATOM 54 N GLN A 9 -5.986 10.054 -1.066 1.00 0.00 N ATOM 55 CA GLN A 9 -5.413 9.102 -2.004 1.00 0.00 C ATOM 56 C GLN A 9 -4.590 8.050 -1.259 1.00 0.00 C ATOM 57 O GLN A 9 -4.918 6.866 -1.290 1.00 0.00 O ATOM 58 CB GLN A 9 -4.539 9.848 -3.022 1.00 0.00 C ATOM 59 CG GLN A 9 -5.328 10.888 -3.826 1.00 0.00 C ATOM 60 CD GLN A 9 -4.379 11.755 -4.645 1.00 0.00 C ATOM 61 OE1 GLN A 9 -3.901 12.776 -4.156 1.00 0.00 O ATOM 62 NE2 GLN A 9 -4.099 11.353 -5.886 1.00 0.00 N ATOM 0 H GLN A 9 -5.554 10.977 -1.114 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.218 8.591 -2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.721 10.343 -2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.091 9.128 -3.707 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.035 10.387 -4.487 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.911 11.514 -3.151 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.518 10.498 -6.252 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.465 11.900 -6.469 1.00 0.00 H new ATOM 71 N CYS A 10 -3.511 8.491 -0.603 1.00 0.00 N ATOM 72 CA CYS A 10 -2.500 7.625 -0.013 1.00 0.00 C ATOM 73 C CYS A 10 -3.078 6.702 1.056 1.00 0.00 C ATOM 74 O CYS A 10 -2.688 5.539 1.117 1.00 0.00 O ATOM 75 CB CYS A 10 -1.331 8.472 0.496 1.00 0.00 C ATOM 76 SG CYS A 10 -0.385 9.234 -0.849 1.00 0.00 S ATOM 0 H CYS A 10 -3.318 9.483 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.119 6.957 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.712 9.252 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.667 7.847 1.093 1.00 0.00 H new ATOM 81 N GLN A 11 -4.018 7.196 1.872 1.00 0.00 N ATOM 82 CA GLN A 11 -4.747 6.390 2.846 1.00 0.00 C ATOM 83 C GLN A 11 -5.338 5.152 2.171 1.00 0.00 C ATOM 84 O GLN A 11 -5.115 4.033 2.630 1.00 0.00 O ATOM 85 CB GLN A 11 -5.828 7.258 3.511 1.00 0.00 C ATOM 86 CG GLN A 11 -6.677 6.514 4.553 1.00 0.00 C ATOM 87 CD GLN A 11 -7.875 5.788 3.938 1.00 0.00 C ATOM 88 OE1 GLN A 11 -8.829 6.426 3.499 1.00 0.00 O ATOM 89 NE2 GLN A 11 -7.840 4.455 3.909 1.00 0.00 N ATOM 0 H GLN A 11 -4.293 8.178 1.870 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.069 6.037 3.623 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.349 8.111 3.991 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.486 7.655 2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.050 5.791 5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.033 7.225 5.298 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.031 3.958 4.283 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.622 3.933 3.513 1.00 0.00 H new ATOM 98 N ARG A 12 -6.082 5.362 1.081 1.00 0.00 N ATOM 99 CA ARG A 12 -6.756 4.303 0.345 1.00 0.00 C ATOM 100 C ARG A 12 -5.753 3.376 -0.346 1.00 0.00 C ATOM 101 O ARG A 12 -5.992 2.172 -0.402 1.00 0.00 O ATOM 102 CB ARG A 12 -7.760 4.907 -0.643 1.00 0.00 C ATOM 103 CG ARG A 12 -8.870 5.634 0.125 1.00 0.00 C ATOM 104 CD ARG A 12 -9.856 6.314 -0.825 1.00 0.00 C ATOM 105 NE ARG A 12 -10.816 7.129 -0.071 1.00 0.00 N ATOM 106 CZ ARG A 12 -11.885 6.661 0.595 1.00 0.00 C ATOM 107 NH1 ARG A 12 -12.199 5.358 0.571 1.00 0.00 N ATOM 108 NH2 ARG A 12 -12.645 7.509 1.299 1.00 0.00 N ATOM 0 H ARG A 12 -6.232 6.289 0.684 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.311 3.685 1.051 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.253 5.602 -1.312 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.190 4.122 -1.265 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.403 4.923 0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.428 6.379 0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -9.314 6.941 -1.533 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.387 5.561 -1.407 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.658 8.137 -0.051 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.623 4.704 0.041 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -13.014 5.020 1.083 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.411 8.501 1.327 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.458 7.163 1.808 1.00 0.00 H new ATOM 122 N ARG A 13 -4.636 3.915 -0.856 1.00 0.00 N ATOM 123 CA ARG A 13 -3.575 3.106 -1.448 1.00 0.00 C ATOM 124 C ARG A 13 -3.004 2.131 -0.413 1.00 0.00 C ATOM 125 O ARG A 13 -2.950 0.931 -0.676 1.00 0.00 O ATOM 126 CB ARG A 13 -2.466 3.989 -2.040 1.00 0.00 C ATOM 127 CG ARG A 13 -2.943 4.799 -3.254 1.00 0.00 C ATOM 128 CD ARG A 13 -1.842 5.732 -3.771 1.00 0.00 C ATOM 129 NE ARG A 13 -0.707 4.980 -4.321 1.00 0.00 N ATOM 130 CZ ARG A 13 0.501 5.496 -4.608 1.00 0.00 C ATOM 131 NH1 ARG A 13 0.776 6.786 -4.369 1.00 0.00 N ATOM 132 NH2 ARG A 13 1.443 4.707 -5.140 1.00 0.00 N ATOM 0 H ARG A 13 -4.449 4.918 -0.867 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.007 2.528 -2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.101 4.672 -1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.625 3.361 -2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.249 4.119 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.820 5.385 -2.980 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.251 6.387 -4.540 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.496 6.371 -2.959 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.846 3.986 -4.500 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.063 7.393 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.698 7.161 -4.593 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.241 3.724 -5.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.363 5.089 -5.361 1.00 0.00 H new ATOM 146 N PHE A 14 -2.589 2.637 0.759 1.00 0.00 N ATOM 147 CA PHE A 14 -2.055 1.815 1.841 1.00 0.00 C ATOM 148 C PHE A 14 -3.068 0.757 2.275 1.00 0.00 C ATOM 149 O PHE A 14 -2.736 -0.423 2.334 1.00 0.00 O ATOM 150 CB PHE A 14 -1.666 2.676 3.053 1.00 0.00 C ATOM 151 CG PHE A 14 -0.517 3.645 2.844 1.00 0.00 C ATOM 152 CD1 PHE A 14 0.734 3.172 2.406 1.00 0.00 C ATOM 153 CD2 PHE A 14 -0.662 5.000 3.198 1.00 0.00 C ATOM 154 CE1 PHE A 14 1.806 4.064 2.246 1.00 0.00 C ATOM 155 CE2 PHE A 14 0.401 5.896 3.007 1.00 0.00 C ATOM 156 CZ PHE A 14 1.632 5.432 2.520 1.00 0.00 C ATOM 0 H PHE A 14 -2.617 3.633 0.977 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.162 1.319 1.459 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.542 3.245 3.365 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.408 2.011 3.877 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.869 2.122 2.193 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.593 5.351 3.617 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.766 3.699 1.912 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.271 6.944 3.235 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.445 6.124 2.356 1.00 0.00 H new ATOM 166 N TYR A 15 -4.297 1.188 2.582 1.00 0.00 N ATOM 167 CA TYR A 15 -5.386 0.339 3.043 1.00 0.00 C ATOM 168 C TYR A 15 -5.648 -0.804 2.058 1.00 0.00 C ATOM 169 O TYR A 15 -5.678 -1.968 2.452 1.00 0.00 O ATOM 170 CB TYR A 15 -6.618 1.228 3.242 1.00 0.00 C ATOM 171 CG TYR A 15 -7.878 0.529 3.708 1.00 0.00 C ATOM 172 CD1 TYR A 15 -8.046 0.216 5.070 1.00 0.00 C ATOM 173 CD2 TYR A 15 -8.939 0.317 2.806 1.00 0.00 C ATOM 174 CE1 TYR A 15 -9.282 -0.269 5.534 1.00 0.00 C ATOM 175 CE2 TYR A 15 -10.166 -0.189 3.267 1.00 0.00 C ATOM 176 CZ TYR A 15 -10.340 -0.477 4.633 1.00 0.00 C ATOM 177 OH TYR A 15 -11.532 -0.961 5.085 1.00 0.00 O ATOM 0 H TYR A 15 -4.563 2.170 2.512 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.127 -0.136 3.989 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.368 2.003 3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.834 1.731 2.299 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -7.225 0.348 5.759 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -8.809 0.544 1.758 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -9.418 -0.482 6.584 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.976 -0.357 2.572 1.00 0.00 H new ATOM 0 HH TYR A 15 -12.157 -1.045 4.335 1.00 0.00 H new ATOM 187 N GLU A 16 -5.819 -0.466 0.774 1.00 0.00 N ATOM 188 CA GLU A 16 -6.035 -1.426 -0.297 1.00 0.00 C ATOM 189 C GLU A 16 -4.883 -2.431 -0.361 1.00 0.00 C ATOM 190 O GLU A 16 -5.123 -3.636 -0.359 1.00 0.00 O ATOM 191 CB GLU A 16 -6.206 -0.670 -1.624 1.00 0.00 C ATOM 192 CG GLU A 16 -6.420 -1.601 -2.825 1.00 0.00 C ATOM 193 CD GLU A 16 -7.632 -2.511 -2.640 1.00 0.00 C ATOM 194 OE1 GLU A 16 -8.756 -1.964 -2.624 1.00 0.00 O ATOM 195 OE2 GLU A 16 -7.413 -3.735 -2.515 1.00 0.00 O ATOM 0 H GLU A 16 -5.810 0.502 0.452 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.944 -1.996 -0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.055 0.008 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.323 -0.055 -1.801 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.551 -1.003 -3.727 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.529 -2.211 -2.973 1.00 0.00 H new ATOM 202 N ALA A 17 -3.640 -1.935 -0.411 1.00 0.00 N ATOM 203 CA ALA A 17 -2.439 -2.758 -0.468 1.00 0.00 C ATOM 204 C ALA A 17 -2.348 -3.717 0.720 1.00 0.00 C ATOM 205 O ALA A 17 -1.946 -4.865 0.544 1.00 0.00 O ATOM 206 CB ALA A 17 -1.205 -1.859 -0.538 1.00 0.00 C ATOM 0 H ALA A 17 -3.444 -0.934 -0.413 1.00 0.00 H new ATOM 0 HA ALA A 17 -2.489 -3.372 -1.367 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.307 -2.476 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.259 -1.235 -1.430 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.167 -1.224 0.347 1.00 0.00 H new ATOM 212 N LEU A 18 -2.725 -3.257 1.919 1.00 0.00 N ATOM 213 CA LEU A 18 -2.778 -4.085 3.116 1.00 0.00 C ATOM 214 C LEU A 18 -3.763 -5.234 2.880 1.00 0.00 C ATOM 215 O LEU A 18 -3.427 -6.400 3.077 1.00 0.00 O ATOM 216 CB LEU A 18 -3.183 -3.222 4.327 1.00 0.00 C ATOM 217 CG LEU A 18 -2.674 -3.709 5.695 1.00 0.00 C ATOM 218 CD1 LEU A 18 -3.057 -5.159 6.009 1.00 0.00 C ATOM 219 CD2 LEU A 18 -1.158 -3.521 5.842 1.00 0.00 C ATOM 0 H LEU A 18 -3.003 -2.289 2.080 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.798 -4.511 3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.819 -2.208 4.165 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.271 -3.168 4.363 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.180 -3.079 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.665 -5.435 6.988 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.143 -5.256 6.012 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.636 -5.819 5.251 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.840 -3.878 6.822 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.644 -4.088 5.066 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.911 -2.464 5.743 1.00 0.00 H new ATOM 231 N HIS A 19 -4.978 -4.902 2.431 1.00 0.00 N ATOM 232 CA HIS A 19 -6.051 -5.864 2.227 1.00 0.00 C ATOM 233 C HIS A 19 -5.990 -6.428 0.805 1.00 0.00 C ATOM 234 O HIS A 19 -6.983 -6.400 0.080 1.00 0.00 O ATOM 235 CB HIS A 19 -7.394 -5.182 2.520 1.00 0.00 C ATOM 236 CG HIS A 19 -7.421 -4.428 3.825 1.00 0.00 C ATOM 237 ND1 HIS A 19 -6.825 -4.897 4.987 1.00 0.00 N ATOM 238 CD2 HIS A 19 -7.911 -3.187 4.147 1.00 0.00 C ATOM 239 CE1 HIS A 19 -6.960 -3.936 5.918 1.00 0.00 C ATOM 240 NE2 HIS A 19 -7.619 -2.870 5.468 1.00 0.00 N ATOM 0 H HIS A 19 -5.241 -3.944 2.198 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.939 -6.706 2.910 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -7.626 -4.493 1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -8.180 -5.937 2.531 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -8.450 -2.545 3.466 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.575 -4.020 6.924 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.855 -2.017 5.976 1.00 0.00 H new ATOM 248 N ASP A 20 -4.817 -6.949 0.416 1.00 0.00 N ATOM 249 CA ASP A 20 -4.571 -7.531 -0.895 1.00 0.00 C ATOM 250 C ASP A 20 -3.925 -8.911 -0.717 1.00 0.00 C ATOM 251 O ASP A 20 -2.718 -9.049 -0.908 1.00 0.00 O ATOM 252 CB ASP A 20 -3.698 -6.573 -1.721 1.00 0.00 C ATOM 253 CG ASP A 20 -3.608 -6.958 -3.197 1.00 0.00 C ATOM 254 OD1 ASP A 20 -4.036 -8.082 -3.540 1.00 0.00 O ATOM 255 OD2 ASP A 20 -3.111 -6.108 -3.968 1.00 0.00 O ATOM 0 H ASP A 20 -3.999 -6.974 1.025 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.504 -7.672 -1.441 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.101 -5.564 -1.640 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.694 -6.550 -1.297 1.00 0.00 H new ATOM 260 N PRO A 21 -4.708 -9.944 -0.360 1.00 0.00 N ATOM 261 CA PRO A 21 -4.207 -11.296 -0.149 1.00 0.00 C ATOM 262 C PRO A 21 -3.774 -11.971 -1.456 1.00 0.00 C ATOM 263 O PRO A 21 -3.077 -12.983 -1.409 1.00 0.00 O ATOM 264 CB PRO A 21 -5.357 -12.051 0.522 1.00 0.00 C ATOM 265 CG PRO A 21 -6.595 -11.353 -0.036 1.00 0.00 C ATOM 266 CD PRO A 21 -6.145 -9.896 -0.135 1.00 0.00 C ATOM 0 HA PRO A 21 -3.309 -11.290 0.468 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.344 -13.112 0.272 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.308 -11.979 1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.883 -11.755 -1.008 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -7.455 -11.467 0.623 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.653 -9.384 -0.952 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.381 -9.350 0.779 1.00 0.00 H new ATOM 274 N ASN A 22 -4.166 -11.419 -2.614 1.00 0.00 N ATOM 275 CA ASN A 22 -3.703 -11.876 -3.921 1.00 0.00 C ATOM 276 C ASN A 22 -2.180 -11.757 -4.009 1.00 0.00 C ATOM 277 O ASN A 22 -1.525 -12.611 -4.603 1.00 0.00 O ATOM 278 CB ASN A 22 -4.360 -11.073 -5.053 1.00 0.00 C ATOM 279 CG ASN A 22 -5.871 -10.937 -4.879 1.00 0.00 C ATOM 280 OD1 ASN A 22 -6.626 -11.833 -5.249 1.00 0.00 O ATOM 281 ND2 ASN A 22 -6.315 -9.813 -4.312 1.00 0.00 N ATOM 0 H ASN A 22 -4.819 -10.637 -2.664 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.989 -12.921 -4.036 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.912 -10.080 -5.096 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.150 -11.558 -6.006 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.316 -9.673 -4.172 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.654 -9.094 -4.019 1.00 0.00 H new ATOM 288 N LEU A 23 -1.627 -10.702 -3.396 1.00 0.00 N ATOM 289 CA LEU A 23 -0.196 -10.504 -3.241 1.00 0.00 C ATOM 290 C LEU A 23 0.241 -11.167 -1.935 1.00 0.00 C ATOM 291 O LEU A 23 -0.514 -11.173 -0.963 1.00 0.00 O ATOM 292 CB LEU A 23 0.108 -9.000 -3.191 1.00 0.00 C ATOM 293 CG LEU A 23 -0.319 -8.223 -4.447 1.00 0.00 C ATOM 294 CD1 LEU A 23 0.058 -6.748 -4.264 1.00 0.00 C ATOM 295 CD2 LEU A 23 0.338 -8.760 -5.724 1.00 0.00 C ATOM 0 H LEU A 23 -2.183 -9.950 -2.988 1.00 0.00 H new ATOM 0 HA LEU A 23 0.343 -10.944 -4.080 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.393 -8.569 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.179 -8.863 -3.041 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.396 -8.343 -4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.239 -6.184 -5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.454 -6.347 -3.389 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.136 -6.663 -4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.001 -8.175 -6.580 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.422 -8.683 -5.636 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.059 -9.804 -5.866 1.00 0.00 H new ATOM 307 N ASN A 24 1.464 -11.713 -1.904 1.00 0.00 N ATOM 308 CA ASN A 24 1.988 -12.370 -0.711 1.00 0.00 C ATOM 309 C ASN A 24 2.691 -11.339 0.173 1.00 0.00 C ATOM 310 O ASN A 24 2.743 -10.162 -0.174 1.00 0.00 O ATOM 311 CB ASN A 24 2.919 -13.535 -1.090 1.00 0.00 C ATOM 312 CG ASN A 24 4.355 -13.099 -1.392 1.00 0.00 C ATOM 313 OD1 ASN A 24 5.222 -13.169 -0.524 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.618 -12.655 -2.619 1.00 0.00 N ATOM 0 H ASN A 24 2.106 -11.710 -2.696 1.00 0.00 H new ATOM 0 HA ASN A 24 1.163 -12.799 -0.143 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.932 -14.259 -0.275 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.512 -14.045 -1.963 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.563 -12.360 -2.863 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.874 -12.610 -3.315 1.00 0.00 H new ATOM 321 N GLU A 25 3.227 -11.788 1.313 1.00 0.00 N ATOM 322 CA GLU A 25 3.916 -10.958 2.293 1.00 0.00 C ATOM 323 C GLU A 25 4.946 -10.035 1.632 1.00 0.00 C ATOM 324 O GLU A 25 4.927 -8.829 1.874 1.00 0.00 O ATOM 325 CB GLU A 25 4.541 -11.880 3.352 1.00 0.00 C ATOM 326 CG GLU A 25 5.069 -11.139 4.590 1.00 0.00 C ATOM 327 CD GLU A 25 6.409 -10.437 4.395 1.00 0.00 C ATOM 328 OE1 GLU A 25 7.233 -10.948 3.605 1.00 0.00 O ATOM 329 OE2 GLU A 25 6.588 -9.392 5.058 1.00 0.00 O ATOM 0 H GLU A 25 3.189 -12.771 1.583 1.00 0.00 H new ATOM 0 HA GLU A 25 3.204 -10.292 2.780 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.796 -12.611 3.668 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.360 -12.436 2.897 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.329 -10.399 4.896 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.165 -11.852 5.409 1.00 0.00 H new ATOM 336 N GLU A 26 5.829 -10.602 0.799 1.00 0.00 N ATOM 337 CA GLU A 26 6.905 -9.884 0.128 1.00 0.00 C ATOM 338 C GLU A 26 6.353 -8.773 -0.768 1.00 0.00 C ATOM 339 O GLU A 26 6.680 -7.603 -0.577 1.00 0.00 O ATOM 340 CB GLU A 26 7.762 -10.882 -0.663 1.00 0.00 C ATOM 341 CG GLU A 26 8.978 -10.205 -1.305 1.00 0.00 C ATOM 342 CD GLU A 26 9.831 -11.221 -2.058 1.00 0.00 C ATOM 343 OE1 GLU A 26 9.442 -11.554 -3.199 1.00 0.00 O ATOM 344 OE2 GLU A 26 10.854 -11.649 -1.481 1.00 0.00 O ATOM 0 H GLU A 26 5.809 -11.596 0.572 1.00 0.00 H new ATOM 0 HA GLU A 26 7.535 -9.399 0.874 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.098 -11.679 0.001 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.154 -11.348 -1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.646 -9.424 -1.989 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.578 -9.720 -0.535 1.00 0.00 H new ATOM 351 N GLN A 27 5.517 -9.148 -1.743 1.00 0.00 N ATOM 352 CA GLN A 27 4.898 -8.232 -2.694 1.00 0.00 C ATOM 353 C GLN A 27 4.137 -7.117 -1.976 1.00 0.00 C ATOM 354 O GLN A 27 4.219 -5.956 -2.369 1.00 0.00 O ATOM 355 CB GLN A 27 3.930 -9.016 -3.585 1.00 0.00 C ATOM 356 CG GLN A 27 4.644 -9.917 -4.595 1.00 0.00 C ATOM 357 CD GLN A 27 3.638 -10.818 -5.310 1.00 0.00 C ATOM 358 OE1 GLN A 27 2.914 -11.575 -4.665 1.00 0.00 O ATOM 359 NE2 GLN A 27 3.583 -10.742 -6.641 1.00 0.00 N ATOM 0 H GLN A 27 5.249 -10.121 -1.892 1.00 0.00 H new ATOM 0 HA GLN A 27 5.684 -7.774 -3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.280 -9.626 -2.958 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.289 -8.315 -4.121 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.177 -9.306 -5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.389 -10.527 -4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.200 -10.102 -7.141 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.924 -11.324 -7.158 1.00 0.00 H new ATOM 368 N ARG A 28 3.391 -7.479 -0.929 1.00 0.00 N ATOM 369 CA ARG A 28 2.567 -6.568 -0.157 1.00 0.00 C ATOM 370 C ARG A 28 3.424 -5.532 0.569 1.00 0.00 C ATOM 371 O ARG A 28 3.147 -4.341 0.449 1.00 0.00 O ATOM 372 CB ARG A 28 1.674 -7.386 0.779 1.00 0.00 C ATOM 373 CG ARG A 28 0.843 -6.522 1.734 1.00 0.00 C ATOM 374 CD ARG A 28 -0.458 -7.228 2.129 1.00 0.00 C ATOM 375 NE ARG A 28 -0.267 -8.661 2.384 1.00 0.00 N ATOM 376 CZ ARG A 28 -1.266 -9.556 2.449 1.00 0.00 C ATOM 377 NH1 ARG A 28 -2.547 -9.158 2.460 1.00 0.00 N ATOM 378 NH2 ARG A 28 -0.977 -10.863 2.503 1.00 0.00 N ATOM 0 H ARG A 28 3.348 -8.441 -0.592 1.00 0.00 H new ATOM 0 HA ARG A 28 1.918 -5.992 -0.817 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.003 -8.003 0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.296 -8.064 1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.426 -6.300 2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.613 -5.568 1.259 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.867 -6.755 3.022 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.193 -7.099 1.335 1.00 0.00 H new ATOM 0 HE ARG A 28 0.686 -8.999 2.521 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.773 -8.164 2.419 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.295 -9.849 2.510 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.005 -11.171 2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.729 -11.550 2.553 1.00 0.00 H new ATOM 392 N ASN A 29 4.463 -5.950 1.306 1.00 0.00 N ATOM 393 CA ASN A 29 5.329 -4.989 1.983 1.00 0.00 C ATOM 394 C ASN A 29 6.060 -4.095 0.980 1.00 0.00 C ATOM 395 O ASN A 29 6.179 -2.894 1.205 1.00 0.00 O ATOM 396 CB ASN A 29 6.264 -5.653 3.005 1.00 0.00 C ATOM 397 CG ASN A 29 7.376 -6.541 2.445 1.00 0.00 C ATOM 398 OD1 ASN A 29 8.188 -6.115 1.628 1.00 0.00 O ATOM 399 ND2 ASN A 29 7.435 -7.783 2.921 1.00 0.00 N ATOM 0 H ASN A 29 4.717 -6.928 1.444 1.00 0.00 H new ATOM 0 HA ASN A 29 4.689 -4.332 2.572 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.725 -4.868 3.604 1.00 0.00 H new ATOM 0 HB3 ASN A 29 5.656 -6.255 3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.172 -8.415 2.608 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.743 -8.103 3.599 1.00 0.00 H new ATOM 406 N ALA A 30 6.523 -4.670 -0.134 1.00 0.00 N ATOM 407 CA ALA A 30 7.157 -3.929 -1.216 1.00 0.00 C ATOM 408 C ALA A 30 6.214 -2.858 -1.772 1.00 0.00 C ATOM 409 O ALA A 30 6.637 -1.728 -2.004 1.00 0.00 O ATOM 410 CB ALA A 30 7.614 -4.895 -2.312 1.00 0.00 C ATOM 0 H ALA A 30 6.465 -5.674 -0.307 1.00 0.00 H new ATOM 0 HA ALA A 30 8.035 -3.415 -0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.087 -4.334 -3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.329 -5.605 -1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.752 -5.435 -2.704 1.00 0.00 H new ATOM 416 N LYS A 31 4.937 -3.207 -1.972 1.00 0.00 N ATOM 417 CA LYS A 31 3.909 -2.290 -2.442 1.00 0.00 C ATOM 418 C LYS A 31 3.693 -1.160 -1.432 1.00 0.00 C ATOM 419 O LYS A 31 3.680 0.002 -1.828 1.00 0.00 O ATOM 420 CB LYS A 31 2.629 -3.081 -2.753 1.00 0.00 C ATOM 421 CG LYS A 31 1.412 -2.238 -3.159 1.00 0.00 C ATOM 422 CD LYS A 31 1.669 -1.286 -4.338 1.00 0.00 C ATOM 423 CE LYS A 31 0.489 -1.256 -5.318 1.00 0.00 C ATOM 424 NZ LYS A 31 -0.755 -0.788 -4.683 1.00 0.00 N ATOM 0 H LYS A 31 4.590 -4.152 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 31 4.226 -1.808 -3.367 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.845 -3.786 -3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.364 -3.670 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.591 -2.907 -3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.086 -1.653 -2.299 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.852 -0.280 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.571 -1.597 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.733 -0.604 -6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.333 -2.255 -5.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.550 -0.913 -5.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.932 -1.339 -3.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.663 0.219 -4.439 1.00 0.00 H new ATOM 438 N ILE A 32 3.547 -1.480 -0.138 1.00 0.00 N ATOM 439 CA ILE A 32 3.430 -0.482 0.924 1.00 0.00 C ATOM 440 C ILE A 32 4.613 0.492 0.879 1.00 0.00 C ATOM 441 O ILE A 32 4.406 1.702 0.934 1.00 0.00 O ATOM 442 CB ILE A 32 3.292 -1.166 2.301 1.00 0.00 C ATOM 443 CG1 ILE A 32 1.960 -1.930 2.448 1.00 0.00 C ATOM 444 CG2 ILE A 32 3.465 -0.170 3.458 1.00 0.00 C ATOM 445 CD1 ILE A 32 0.728 -1.038 2.634 1.00 0.00 C ATOM 0 H ILE A 32 3.507 -2.442 0.198 1.00 0.00 H new ATOM 0 HA ILE A 32 2.523 0.101 0.762 1.00 0.00 H new ATOM 0 HB ILE A 32 4.101 -1.895 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.813 -2.550 1.564 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.036 -2.604 3.301 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.360 -0.694 4.408 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.454 0.285 3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.704 0.607 3.386 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.161 -1.661 2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.847 -0.436 3.535 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.621 -0.381 1.771 1.00 0.00 H new ATOM 457 N LYS A 33 5.842 -0.025 0.769 1.00 0.00 N ATOM 458 CA LYS A 33 7.053 0.784 0.688 1.00 0.00 C ATOM 459 C LYS A 33 7.040 1.686 -0.551 1.00 0.00 C ATOM 460 O LYS A 33 7.392 2.859 -0.452 1.00 0.00 O ATOM 461 CB LYS A 33 8.289 -0.125 0.700 1.00 0.00 C ATOM 462 CG LYS A 33 8.492 -0.771 2.077 1.00 0.00 C ATOM 463 CD LYS A 33 9.559 -1.870 1.997 1.00 0.00 C ATOM 464 CE LYS A 33 9.669 -2.651 3.311 1.00 0.00 C ATOM 465 NZ LYS A 33 10.094 -1.794 4.430 1.00 0.00 N ATOM 0 H LYS A 33 6.021 -1.029 0.734 1.00 0.00 H new ATOM 0 HA LYS A 33 7.092 1.437 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.179 -0.902 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.173 0.455 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.794 -0.014 2.801 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.551 -1.193 2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.315 -2.556 1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.524 -1.423 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.705 -3.102 3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.381 -3.467 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 10.221 -2.375 5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.993 -1.330 4.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.368 -1.071 4.608 1.00 0.00 H new ATOM 479 N SER A 34 6.630 1.153 -1.710 1.00 0.00 N ATOM 480 CA SER A 34 6.536 1.914 -2.950 1.00 0.00 C ATOM 481 C SER A 34 5.557 3.079 -2.796 1.00 0.00 C ATOM 482 O SER A 34 5.892 4.214 -3.129 1.00 0.00 O ATOM 483 CB SER A 34 6.124 1.001 -4.110 1.00 0.00 C ATOM 484 OG SER A 34 7.064 -0.040 -4.275 1.00 0.00 O ATOM 0 H SER A 34 6.354 0.176 -1.808 1.00 0.00 H new ATOM 0 HA SER A 34 7.519 2.328 -3.176 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.137 0.581 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.050 1.582 -5.029 1.00 0.00 H new ATOM 0 HG SER A 34 6.987 -0.672 -3.530 1.00 0.00 H new ATOM 490 N ILE A 35 4.356 2.799 -2.272 1.00 0.00 N ATOM 491 CA ILE A 35 3.347 3.809 -1.982 1.00 0.00 C ATOM 492 C ILE A 35 3.934 4.855 -1.031 1.00 0.00 C ATOM 493 O ILE A 35 3.751 6.046 -1.252 1.00 0.00 O ATOM 494 CB ILE A 35 2.078 3.157 -1.400 1.00 0.00 C ATOM 495 CG1 ILE A 35 1.414 2.208 -2.411 1.00 0.00 C ATOM 496 CG2 ILE A 35 1.042 4.221 -1.019 1.00 0.00 C ATOM 497 CD1 ILE A 35 0.509 1.189 -1.711 1.00 0.00 C ATOM 0 H ILE A 35 4.061 1.851 -2.037 1.00 0.00 H new ATOM 0 HA ILE A 35 3.055 4.309 -2.906 1.00 0.00 H new ATOM 0 HB ILE A 35 2.396 2.598 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.828 2.787 -3.125 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.182 1.684 -2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.155 3.736 -0.611 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.466 4.891 -0.271 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.767 4.794 -1.904 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.055 0.534 -2.455 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.101 0.594 -1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.274 1.714 -1.164 1.00 0.00 H new ATOM 509 N ARG A 36 4.643 4.418 0.016 1.00 0.00 N ATOM 510 CA ARG A 36 5.232 5.305 1.009 1.00 0.00 C ATOM 511 C ARG A 36 6.302 6.214 0.401 1.00 0.00 C ATOM 512 O ARG A 36 6.428 7.364 0.815 1.00 0.00 O ATOM 513 CB ARG A 36 5.773 4.484 2.186 1.00 0.00 C ATOM 514 CG ARG A 36 6.087 5.370 3.402 1.00 0.00 C ATOM 515 CD ARG A 36 5.619 4.710 4.703 1.00 0.00 C ATOM 516 NE ARG A 36 4.153 4.597 4.738 1.00 0.00 N ATOM 517 CZ ARG A 36 3.440 4.088 5.755 1.00 0.00 C ATOM 518 NH1 ARG A 36 4.050 3.624 6.854 1.00 0.00 N ATOM 519 NH2 ARG A 36 2.104 4.043 5.669 1.00 0.00 N ATOM 0 H ARG A 36 4.822 3.430 0.194 1.00 0.00 H new ATOM 0 HA ARG A 36 4.452 5.968 1.385 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.042 3.726 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.676 3.957 1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.160 5.558 3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.599 6.338 3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 36 6.066 3.720 4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.963 5.295 5.556 1.00 0.00 H new ATOM 0 HE ARG A 36 3.637 4.932 3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.067 3.655 6.924 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.497 3.240 7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.635 4.394 4.834 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.556 3.657 6.438 1.00 0.00 H new ATOM 533 N ASP A 37 7.057 5.712 -0.583 1.00 0.00 N ATOM 534 CA ASP A 37 8.059 6.492 -1.294 1.00 0.00 C ATOM 535 C ASP A 37 7.375 7.562 -2.148 1.00 0.00 C ATOM 536 O ASP A 37 7.767 8.726 -2.111 1.00 0.00 O ATOM 537 CB ASP A 37 8.930 5.561 -2.145 1.00 0.00 C ATOM 538 CG ASP A 37 10.006 6.338 -2.899 1.00 0.00 C ATOM 539 OD1 ASP A 37 11.040 6.639 -2.265 1.00 0.00 O ATOM 540 OD2 ASP A 37 9.774 6.618 -4.095 1.00 0.00 O ATOM 0 H ASP A 37 6.984 4.747 -0.905 1.00 0.00 H new ATOM 0 HA ASP A 37 8.707 7.000 -0.580 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.400 4.814 -1.505 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.303 5.023 -2.856 1.00 0.00 H new ATOM 545 N ASP A 38 6.350 7.157 -2.907 1.00 0.00 N ATOM 546 CA ASP A 38 5.568 8.037 -3.766 1.00 0.00 C ATOM 547 C ASP A 38 4.911 9.159 -2.956 1.00 0.00 C ATOM 548 O ASP A 38 5.006 10.330 -3.319 1.00 0.00 O ATOM 549 CB ASP A 38 4.491 7.217 -4.494 1.00 0.00 C ATOM 550 CG ASP A 38 5.052 6.122 -5.401 1.00 0.00 C ATOM 551 OD1 ASP A 38 6.192 6.289 -5.886 1.00 0.00 O ATOM 552 OD2 ASP A 38 4.317 5.129 -5.597 1.00 0.00 O ATOM 0 H ASP A 38 6.039 6.186 -2.938 1.00 0.00 H new ATOM 0 HA ASP A 38 6.238 8.494 -4.494 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.834 6.760 -3.754 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.878 7.891 -5.092 1.00 0.00 H new ATOM 557 N CYS A 39 4.236 8.787 -1.864 1.00 0.00 N ATOM 558 CA CYS A 39 3.458 9.675 -1.014 1.00 0.00 C ATOM 559 C CYS A 39 4.362 10.574 -0.171 1.00 0.00 C ATOM 560 O CYS A 39 4.107 11.770 -0.053 1.00 0.00 O ATOM 561 CB CYS A 39 2.526 8.834 -0.134 1.00 0.00 C ATOM 562 SG CYS A 39 1.222 7.985 -1.062 1.00 0.00 S ATOM 0 H CYS A 39 4.220 7.820 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 39 2.858 10.335 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.118 8.094 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.066 9.480 0.614 1.00 0.00 H new HETATM 567 N NH2 A 40 5.418 10.013 0.422 1.00 0.00 N TER 570 NH2 A 40