USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 275 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 Single : A 13 HIS : no HE2:sc= -1.85 K(o=-1.9,f=-3.3!) USER MOD Single : A 14 ASN : amide:sc= 0.0158 X(o=0.016,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -132:sc= -1.76 (180deg=-4.03!) USER MOD Single : A 23 THR OG1 : rot 52:sc= 0.0428 USER MOD Single : A 30 THR OG1 : rot 67:sc= 0.83 USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= -0.0669 (180deg=-0.527) USER MOD Single : A 37 HIS : no HD1:sc= -0.588 K(o=-0.59,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 8.499 5.474 0.820 1.00 0.00 N ATOM 46 CA ALA A 5 9.192 4.224 1.247 1.00 0.00 C ATOM 47 C ALA A 5 8.266 3.022 1.041 1.00 0.00 C ATOM 48 O ALA A 5 8.698 1.887 1.059 1.00 0.00 O ATOM 49 CB ALA A 5 9.563 4.330 2.727 1.00 0.00 C ATOM 0 HA ALA A 5 10.094 4.091 0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.070 3.418 3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.226 5.183 2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.659 4.466 3.320 1.00 0.00 H new ATOM 55 N ILE A 6 6.997 3.258 0.850 1.00 0.00 N ATOM 56 CA ILE A 6 6.054 2.123 0.649 1.00 0.00 C ATOM 57 C ILE A 6 6.396 1.409 -0.655 1.00 0.00 C ATOM 58 O ILE A 6 6.270 0.206 -0.763 1.00 0.00 O ATOM 59 CB ILE A 6 4.611 2.641 0.615 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.646 1.448 0.553 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.397 3.548 -0.607 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.204 1.949 0.639 1.00 0.00 C ATOM 0 H ILE A 6 6.574 4.186 0.825 1.00 0.00 H new ATOM 0 HA ILE A 6 6.147 1.419 1.476 1.00 0.00 H new ATOM 0 HB ILE A 6 4.419 3.222 1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.795 0.895 -0.374 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.851 0.758 1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.368 3.908 -0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.078 4.397 -0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.593 2.983 -1.518 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.521 1.101 0.595 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.060 2.483 1.578 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.002 2.621 -0.195 1.00 0.00 H new ATOM 74 N ARG A 7 6.854 2.134 -1.643 1.00 0.00 N ATOM 75 CA ARG A 7 7.231 1.477 -2.930 1.00 0.00 C ATOM 76 C ARG A 7 8.221 0.359 -2.608 1.00 0.00 C ATOM 77 O ARG A 7 8.228 -0.689 -3.225 1.00 0.00 O ATOM 78 CB ARG A 7 7.891 2.505 -3.864 1.00 0.00 C ATOM 79 CG ARG A 7 6.860 3.570 -4.324 1.00 0.00 C ATOM 80 CD ARG A 7 6.065 3.075 -5.544 1.00 0.00 C ATOM 81 NE ARG A 7 5.134 4.154 -5.993 1.00 0.00 N ATOM 82 CZ ARG A 7 4.562 4.091 -7.168 1.00 0.00 C ATOM 83 NH1 ARG A 7 4.803 3.084 -7.963 1.00 0.00 N ATOM 84 NH2 ARG A 7 3.747 5.038 -7.546 1.00 0.00 N ATOM 0 H ARG A 7 6.983 3.145 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 7 6.349 1.074 -3.428 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.719 2.992 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.310 1.998 -4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.175 3.796 -3.506 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.376 4.497 -4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.745 2.806 -6.352 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.503 2.177 -5.287 1.00 0.00 H new ATOM 0 HE ARG A 7 4.943 4.946 -5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.439 2.343 -7.669 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.355 3.038 -8.878 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.557 5.825 -6.926 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.300 4.991 -8.462 1.00 0.00 H new ATOM 98 N ARG A 8 9.040 0.577 -1.614 1.00 0.00 N ATOM 99 CA ARG A 8 10.016 -0.474 -1.209 1.00 0.00 C ATOM 100 C ARG A 8 9.247 -1.669 -0.627 1.00 0.00 C ATOM 101 O ARG A 8 9.332 -2.764 -1.128 1.00 0.00 O ATOM 102 CB ARG A 8 10.976 0.087 -0.155 1.00 0.00 C ATOM 103 CG ARG A 8 11.566 1.407 -0.653 1.00 0.00 C ATOM 104 CD ARG A 8 12.605 1.914 0.350 1.00 0.00 C ATOM 105 NE ARG A 8 13.247 3.152 -0.185 1.00 0.00 N ATOM 106 CZ ARG A 8 13.957 3.923 0.600 1.00 0.00 C ATOM 107 NH1 ARG A 8 14.110 3.614 1.860 1.00 0.00 N ATOM 108 NH2 ARG A 8 14.514 5.002 0.122 1.00 0.00 N ATOM 0 H ARG A 8 9.075 1.437 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 8 10.593 -0.794 -2.077 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.448 0.244 0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.774 -0.629 0.043 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.028 1.265 -1.630 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.775 2.147 -0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.130 2.122 1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.359 1.148 0.528 1.00 0.00 H new ATOM 0 HE ARG A 8 13.132 3.398 -1.168 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.676 2.770 2.235 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.664 4.216 2.469 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.396 5.244 -0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.067 5.604 0.732 1.00 0.00 H new ATOM 122 N LEU A 9 8.495 -1.461 0.426 1.00 0.00 N ATOM 123 CA LEU A 9 7.715 -2.578 1.044 1.00 0.00 C ATOM 124 C LEU A 9 6.813 -3.237 -0.011 1.00 0.00 C ATOM 125 O LEU A 9 6.875 -4.432 -0.222 1.00 0.00 O ATOM 126 CB LEU A 9 6.860 -1.987 2.207 1.00 0.00 C ATOM 127 CG LEU A 9 6.693 -3.010 3.364 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.901 -2.971 4.316 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.408 -2.719 4.162 1.00 0.00 C ATOM 0 H LEU A 9 8.387 -0.558 0.887 1.00 0.00 H new ATOM 0 HA LEU A 9 8.388 -3.342 1.432 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.334 -1.082 2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.879 -1.699 1.829 1.00 0.00 H new ATOM 0 HG LEU A 9 6.627 -4.002 2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.757 -3.697 5.116 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.808 -3.215 3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.995 -1.973 4.744 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.308 -3.446 4.968 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.461 -1.715 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.545 -2.790 3.500 1.00 0.00 H new ATOM 141 N LEU A 10 5.972 -2.480 -0.671 1.00 0.00 N ATOM 142 CA LEU A 10 5.075 -3.092 -1.699 1.00 0.00 C ATOM 143 C LEU A 10 5.917 -3.923 -2.677 1.00 0.00 C ATOM 144 O LEU A 10 5.570 -5.036 -3.022 1.00 0.00 O ATOM 145 CB LEU A 10 4.325 -1.984 -2.463 1.00 0.00 C ATOM 146 CG LEU A 10 3.173 -2.591 -3.319 1.00 0.00 C ATOM 147 CD1 LEU A 10 1.902 -2.787 -2.474 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.839 -1.654 -4.492 1.00 0.00 C ATOM 0 H LEU A 10 5.868 -1.473 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 10 4.347 -3.738 -1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.918 -1.260 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.019 -1.445 -3.108 1.00 0.00 H new ATOM 0 HG LEU A 10 3.510 -3.558 -3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.114 -3.212 -3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.116 -3.464 -1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.575 -1.825 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.033 -2.086 -5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.525 -0.684 -4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.722 -1.526 -5.118 1.00 0.00 H new ATOM 160 N ALA A 11 7.030 -3.392 -3.112 1.00 0.00 N ATOM 161 CA ALA A 11 7.907 -4.151 -4.052 1.00 0.00 C ATOM 162 C ALA A 11 8.651 -5.242 -3.278 1.00 0.00 C ATOM 163 O ALA A 11 9.006 -6.268 -3.822 1.00 0.00 O ATOM 164 CB ALA A 11 8.920 -3.195 -4.686 1.00 0.00 C ATOM 0 H ALA A 11 7.370 -2.465 -2.857 1.00 0.00 H new ATOM 0 HA ALA A 11 7.299 -4.607 -4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.561 -3.748 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.391 -2.414 -5.232 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.530 -2.741 -3.905 1.00 0.00 H new ATOM 170 N GLU A 12 8.883 -5.032 -2.009 1.00 0.00 N ATOM 171 CA GLU A 12 9.593 -6.059 -1.202 1.00 0.00 C ATOM 172 C GLU A 12 8.752 -7.344 -1.219 1.00 0.00 C ATOM 173 O GLU A 12 9.139 -8.347 -1.785 1.00 0.00 O ATOM 174 CB GLU A 12 9.745 -5.569 0.245 1.00 0.00 C ATOM 175 CG GLU A 12 10.688 -6.504 1.009 1.00 0.00 C ATOM 176 CD GLU A 12 10.871 -5.989 2.438 1.00 0.00 C ATOM 177 OE1 GLU A 12 11.747 -5.166 2.642 1.00 0.00 O ATOM 178 OE2 GLU A 12 10.130 -6.427 3.304 1.00 0.00 O ATOM 0 H GLU A 12 8.610 -4.192 -1.499 1.00 0.00 H new ATOM 0 HA GLU A 12 10.583 -6.244 -1.618 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.138 -4.552 0.256 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.771 -5.540 0.734 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.281 -7.515 1.025 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.653 -6.557 0.504 1.00 0.00 H new ATOM 185 N HIS A 13 7.593 -7.314 -0.595 1.00 0.00 N ATOM 186 CA HIS A 13 6.719 -8.516 -0.567 1.00 0.00 C ATOM 187 C HIS A 13 6.361 -8.971 -1.996 1.00 0.00 C ATOM 188 O HIS A 13 6.225 -10.149 -2.247 1.00 0.00 O ATOM 189 CB HIS A 13 5.462 -8.150 0.205 1.00 0.00 C ATOM 190 CG HIS A 13 5.866 -7.571 1.534 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.524 -8.316 2.502 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.733 -6.312 2.064 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.759 -7.502 3.550 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.294 -6.280 3.335 1.00 0.00 N ATOM 0 H HIS A 13 7.221 -6.501 -0.104 1.00 0.00 H new ATOM 0 HA HIS A 13 7.237 -9.345 -0.086 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.869 -7.429 -0.357 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.837 -9.031 0.351 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.783 -9.300 2.433 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.264 -5.474 1.569 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.264 -7.808 4.454 1.00 0.00 H new ATOM 202 N ASN A 14 6.228 -8.047 -2.928 1.00 0.00 N ATOM 203 CA ASN A 14 5.906 -8.393 -4.360 1.00 0.00 C ATOM 204 C ASN A 14 4.398 -8.648 -4.573 1.00 0.00 C ATOM 205 O ASN A 14 3.980 -9.763 -4.819 1.00 0.00 O ATOM 206 CB ASN A 14 6.729 -9.627 -4.821 1.00 0.00 C ATOM 207 CG ASN A 14 6.906 -9.610 -6.346 1.00 0.00 C ATOM 208 OD1 ASN A 14 7.896 -9.117 -6.850 1.00 0.00 O ATOM 209 ND2 ASN A 14 5.980 -10.133 -7.103 1.00 0.00 N ATOM 0 H ASN A 14 6.331 -7.047 -2.753 1.00 0.00 H new ATOM 0 HA ASN A 14 6.181 -7.531 -4.968 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.705 -9.624 -4.335 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.224 -10.544 -4.517 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.087 -10.128 -8.117 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.149 -10.547 -6.680 1.00 0.00 H new ATOM 216 N LEU A 15 3.584 -7.609 -4.527 1.00 0.00 N ATOM 217 CA LEU A 15 2.103 -7.756 -4.780 1.00 0.00 C ATOM 218 C LEU A 15 1.667 -6.627 -5.719 1.00 0.00 C ATOM 219 O LEU A 15 1.975 -5.472 -5.502 1.00 0.00 O ATOM 220 CB LEU A 15 1.311 -7.650 -3.460 1.00 0.00 C ATOM 221 CG LEU A 15 1.491 -8.936 -2.603 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.206 -8.622 -1.127 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.518 -10.042 -3.059 1.00 0.00 C ATOM 0 H LEU A 15 3.886 -6.656 -4.323 1.00 0.00 H new ATOM 0 HA LEU A 15 1.905 -8.732 -5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.650 -6.781 -2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.254 -7.497 -3.676 1.00 0.00 H new ATOM 0 HG LEU A 15 2.517 -9.281 -2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.333 -9.526 -0.532 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.899 -7.857 -0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.183 -8.260 -1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.663 -10.931 -2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.508 -9.691 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.710 -10.288 -4.103 1.00 0.00 H new ATOM 235 N ASP A 16 0.953 -6.952 -6.762 1.00 0.00 N ATOM 236 CA ASP A 16 0.503 -5.898 -7.714 1.00 0.00 C ATOM 237 C ASP A 16 -0.476 -4.954 -7.012 1.00 0.00 C ATOM 238 O ASP A 16 -1.425 -5.384 -6.385 1.00 0.00 O ATOM 239 CB ASP A 16 -0.193 -6.556 -8.908 1.00 0.00 C ATOM 240 CG ASP A 16 -1.314 -7.468 -8.406 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.037 -8.628 -8.151 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.430 -6.989 -8.284 1.00 0.00 O ATOM 0 H ASP A 16 0.662 -7.901 -6.996 1.00 0.00 H new ATOM 0 HA ASP A 16 1.367 -5.331 -8.060 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.600 -5.793 -9.571 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.526 -7.133 -9.489 1.00 0.00 H new ATOM 247 N ALA A 17 -0.248 -3.667 -7.107 1.00 0.00 N ATOM 248 CA ALA A 17 -1.157 -2.679 -6.444 1.00 0.00 C ATOM 249 C ALA A 17 -2.633 -3.020 -6.721 1.00 0.00 C ATOM 250 O ALA A 17 -3.508 -2.676 -5.953 1.00 0.00 O ATOM 251 CB ALA A 17 -0.846 -1.277 -6.977 1.00 0.00 C ATOM 0 H ALA A 17 0.533 -3.256 -7.618 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.992 -2.717 -5.367 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.504 -0.552 -6.499 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.192 -1.026 -6.757 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.004 -1.254 -8.055 1.00 0.00 H new ATOM 257 N SER A 18 -2.917 -3.694 -7.807 1.00 0.00 N ATOM 258 CA SER A 18 -4.332 -4.053 -8.114 1.00 0.00 C ATOM 259 C SER A 18 -4.821 -5.104 -7.115 1.00 0.00 C ATOM 260 O SER A 18 -6.005 -5.270 -6.905 1.00 0.00 O ATOM 261 CB SER A 18 -4.417 -4.620 -9.532 1.00 0.00 C ATOM 262 OG SER A 18 -3.958 -3.643 -10.456 1.00 0.00 O ATOM 0 H SER A 18 -2.231 -4.010 -8.492 1.00 0.00 H new ATOM 0 HA SER A 18 -4.957 -3.163 -8.039 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.814 -5.524 -9.611 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.445 -4.901 -9.763 1.00 0.00 H new ATOM 0 HG SER A 18 -4.009 -4.004 -11.366 1.00 0.00 H new ATOM 268 N ALA A 19 -3.915 -5.816 -6.495 1.00 0.00 N ATOM 269 CA ALA A 19 -4.325 -6.859 -5.506 1.00 0.00 C ATOM 270 C ALA A 19 -4.745 -6.189 -4.198 1.00 0.00 C ATOM 271 O ALA A 19 -4.785 -6.809 -3.155 1.00 0.00 O ATOM 272 CB ALA A 19 -3.149 -7.801 -5.241 1.00 0.00 C ATOM 0 H ALA A 19 -2.909 -5.720 -6.631 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.164 -7.427 -5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.448 -8.562 -4.520 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.851 -8.282 -6.173 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.310 -7.232 -4.841 1.00 0.00 H new ATOM 278 N ILE A 20 -5.064 -4.919 -4.252 1.00 0.00 N ATOM 279 CA ILE A 20 -5.495 -4.174 -3.021 1.00 0.00 C ATOM 280 C ILE A 20 -6.585 -3.167 -3.412 1.00 0.00 C ATOM 281 O ILE A 20 -6.595 -2.644 -4.509 1.00 0.00 O ATOM 282 CB ILE A 20 -4.291 -3.424 -2.412 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.109 -4.403 -2.224 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.691 -2.831 -1.056 1.00 0.00 C ATOM 285 CD1 ILE A 20 -1.939 -3.726 -1.510 1.00 0.00 C ATOM 0 H ILE A 20 -5.045 -4.358 -5.104 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.882 -4.876 -2.282 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.988 -2.620 -3.083 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.438 -5.268 -1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.781 -4.772 -3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.841 -2.301 -0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.520 -2.137 -1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.997 -3.633 -0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.123 -4.439 -1.392 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.596 -2.876 -2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.263 -3.380 -0.529 1.00 0.00 H new ATOM 297 N LYS A 21 -7.496 -2.884 -2.506 1.00 0.00 N ATOM 298 CA LYS A 21 -8.595 -1.901 -2.781 1.00 0.00 C ATOM 299 C LYS A 21 -8.253 -0.583 -2.087 1.00 0.00 C ATOM 300 O LYS A 21 -8.534 -0.393 -0.920 1.00 0.00 O ATOM 301 CB LYS A 21 -9.912 -2.444 -2.214 1.00 0.00 C ATOM 302 CG LYS A 21 -10.263 -3.771 -2.900 1.00 0.00 C ATOM 303 CD LYS A 21 -11.427 -4.456 -2.163 1.00 0.00 C ATOM 304 CE LYS A 21 -12.674 -3.550 -2.153 1.00 0.00 C ATOM 305 NZ LYS A 21 -12.561 -2.559 -1.045 1.00 0.00 N ATOM 0 H LYS A 21 -7.523 -3.299 -1.575 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.699 -1.744 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.822 -2.593 -1.138 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.712 -1.720 -2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.537 -3.591 -3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.392 -4.426 -2.909 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.664 -5.403 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.131 -4.687 -1.140 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.769 -3.034 -3.108 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.573 -4.153 -2.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.450 -2.539 -0.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.779 -2.830 -0.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.375 -1.615 -1.441 1.00 0.00 H new ATOM 319 N GLY A 22 -7.633 0.325 -2.790 1.00 0.00 N ATOM 320 CA GLY A 22 -7.252 1.629 -2.169 1.00 0.00 C ATOM 321 C GLY A 22 -8.444 2.266 -1.483 1.00 0.00 C ATOM 322 O GLY A 22 -9.302 2.864 -2.102 1.00 0.00 O ATOM 0 H GLY A 22 -7.372 0.221 -3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.451 1.473 -1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.864 2.302 -2.934 1.00 0.00 H new ATOM 326 N THR A 23 -8.492 2.129 -0.196 1.00 0.00 N ATOM 327 CA THR A 23 -9.604 2.701 0.593 1.00 0.00 C ATOM 328 C THR A 23 -9.384 4.221 0.775 1.00 0.00 C ATOM 329 O THR A 23 -9.974 4.854 1.628 1.00 0.00 O ATOM 330 CB THR A 23 -9.599 1.956 1.936 1.00 0.00 C ATOM 331 OG1 THR A 23 -10.090 0.640 1.725 1.00 0.00 O ATOM 332 CG2 THR A 23 -10.476 2.649 2.999 1.00 0.00 C ATOM 0 H THR A 23 -7.791 1.633 0.354 1.00 0.00 H new ATOM 0 HA THR A 23 -10.569 2.582 0.100 1.00 0.00 H new ATOM 0 HB THR A 23 -8.575 1.947 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.595 0.220 0.991 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.437 2.082 3.929 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.105 3.659 3.174 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.506 2.697 2.646 1.00 0.00 H new ATOM 340 N GLY A 24 -8.546 4.817 -0.033 1.00 0.00 N ATOM 341 CA GLY A 24 -8.293 6.275 0.087 1.00 0.00 C ATOM 342 C GLY A 24 -9.520 7.057 -0.369 1.00 0.00 C ATOM 343 O GLY A 24 -10.445 7.289 0.385 1.00 0.00 O ATOM 0 H GLY A 24 -8.025 4.349 -0.774 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.054 6.527 1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.429 6.553 -0.517 1.00 0.00 H new ATOM 347 N VAL A 25 -9.520 7.484 -1.603 1.00 0.00 N ATOM 348 CA VAL A 25 -10.686 8.288 -2.135 1.00 0.00 C ATOM 349 C VAL A 25 -10.789 8.074 -3.670 1.00 0.00 C ATOM 350 O VAL A 25 -9.869 8.397 -4.394 1.00 0.00 O ATOM 351 CB VAL A 25 -10.415 9.774 -1.761 1.00 0.00 C ATOM 352 CG1 VAL A 25 -9.271 10.364 -2.612 1.00 0.00 C ATOM 353 CG2 VAL A 25 -11.676 10.642 -1.923 1.00 0.00 C ATOM 0 H VAL A 25 -8.770 7.317 -2.274 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.639 7.978 -1.705 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.120 9.784 -0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.105 11.403 -2.328 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.359 9.791 -2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.540 10.315 -3.667 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.446 11.672 -1.652 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -12.012 10.606 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.464 10.263 -1.272 1.00 0.00 H new ATOM 363 N GLY A 26 -11.876 7.493 -4.195 1.00 0.00 N ATOM 364 CA GLY A 26 -11.943 7.257 -5.672 1.00 0.00 C ATOM 365 C GLY A 26 -11.115 6.015 -6.000 1.00 0.00 C ATOM 366 O GLY A 26 -10.895 5.685 -7.148 1.00 0.00 O ATOM 0 H GLY A 26 -12.691 7.186 -3.664 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.977 7.118 -5.987 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.559 8.122 -6.212 1.00 0.00 H new ATOM 370 N GLY A 27 -10.661 5.313 -4.988 1.00 0.00 N ATOM 371 CA GLY A 27 -9.852 4.077 -5.218 1.00 0.00 C ATOM 372 C GLY A 27 -8.374 4.429 -5.411 1.00 0.00 C ATOM 373 O GLY A 27 -7.689 3.829 -6.214 1.00 0.00 O ATOM 0 H GLY A 27 -10.818 5.546 -4.008 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.963 3.400 -4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.224 3.551 -6.097 1.00 0.00 H new ATOM 377 N ARG A 28 -7.861 5.377 -4.664 1.00 0.00 N ATOM 378 CA ARG A 28 -6.416 5.730 -4.798 1.00 0.00 C ATOM 379 C ARG A 28 -5.607 4.661 -4.072 1.00 0.00 C ATOM 380 O ARG A 28 -5.599 3.511 -4.459 1.00 0.00 O ATOM 381 CB ARG A 28 -6.164 7.118 -4.176 1.00 0.00 C ATOM 382 CG ARG A 28 -6.793 8.233 -5.054 1.00 0.00 C ATOM 383 CD ARG A 28 -5.877 8.598 -6.235 1.00 0.00 C ATOM 384 NE ARG A 28 -6.439 9.792 -6.934 1.00 0.00 N ATOM 385 CZ ARG A 28 -5.712 10.465 -7.789 1.00 0.00 C ATOM 386 NH1 ARG A 28 -4.481 10.104 -8.031 1.00 0.00 N ATOM 387 NH2 ARG A 28 -6.219 11.501 -8.400 1.00 0.00 N ATOM 0 H ARG A 28 -8.379 5.918 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.120 5.770 -5.846 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.588 7.155 -3.173 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.092 7.288 -4.075 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.760 7.900 -5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.976 9.119 -4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.869 8.810 -5.878 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.801 7.758 -6.926 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.397 10.085 -6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.083 9.295 -7.553 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.917 10.631 -8.698 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.180 11.785 -8.211 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.654 12.027 -9.067 1.00 0.00 H new ATOM 401 N LEU A 29 -4.930 5.026 -3.031 1.00 0.00 N ATOM 402 CA LEU A 29 -4.124 4.017 -2.259 1.00 0.00 C ATOM 403 C LEU A 29 -3.601 4.678 -0.966 1.00 0.00 C ATOM 404 O LEU A 29 -3.363 5.868 -0.927 1.00 0.00 O ATOM 405 CB LEU A 29 -2.949 3.509 -3.147 1.00 0.00 C ATOM 406 CG LEU A 29 -2.707 1.994 -2.973 1.00 0.00 C ATOM 407 CD1 LEU A 29 -1.510 1.585 -3.840 1.00 0.00 C ATOM 408 CD2 LEU A 29 -2.425 1.646 -1.495 1.00 0.00 C ATOM 0 H LEU A 29 -4.891 5.979 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.741 3.161 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.166 3.724 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.040 4.053 -2.892 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.601 1.452 -3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.327 0.516 -3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.725 1.808 -4.885 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.626 2.140 -3.525 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.258 0.573 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.538 2.183 -1.158 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.279 1.936 -0.883 1.00 0.00 H new ATOM 420 N THR A 30 -3.421 3.916 0.095 1.00 0.00 N ATOM 421 CA THR A 30 -2.922 4.498 1.378 1.00 0.00 C ATOM 422 C THR A 30 -2.088 3.431 2.106 1.00 0.00 C ATOM 423 O THR A 30 -2.323 2.246 1.968 1.00 0.00 O ATOM 424 CB THR A 30 -4.129 4.929 2.234 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.143 3.942 2.134 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.692 6.259 1.721 1.00 0.00 C ATOM 0 H THR A 30 -3.601 2.912 0.121 1.00 0.00 H new ATOM 0 HA THR A 30 -2.297 5.372 1.193 1.00 0.00 H new ATOM 0 HB THR A 30 -3.807 5.045 3.269 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.837 3.114 2.561 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.544 6.554 2.333 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.921 7.027 1.779 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.012 6.143 0.685 1.00 0.00 H new ATOM 434 N ARG A 31 -1.098 3.844 2.851 1.00 0.00 N ATOM 435 CA ARG A 31 -0.221 2.862 3.561 1.00 0.00 C ATOM 436 C ARG A 31 -1.001 2.113 4.659 1.00 0.00 C ATOM 437 O ARG A 31 -0.610 1.045 5.090 1.00 0.00 O ATOM 438 CB ARG A 31 0.950 3.616 4.201 1.00 0.00 C ATOM 439 CG ARG A 31 1.972 2.619 4.761 1.00 0.00 C ATOM 440 CD ARG A 31 3.194 3.380 5.277 1.00 0.00 C ATOM 441 NE ARG A 31 3.823 4.129 4.147 1.00 0.00 N ATOM 442 CZ ARG A 31 4.705 5.068 4.383 1.00 0.00 C ATOM 443 NH1 ARG A 31 5.044 5.356 5.610 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.246 5.716 3.388 1.00 0.00 N ATOM 0 H ARG A 31 -0.856 4.824 3.000 1.00 0.00 H new ATOM 0 HA ARG A 31 0.141 2.131 2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.426 4.261 3.462 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.585 4.262 4.999 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.525 2.037 5.567 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.270 1.913 3.986 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.900 4.071 6.067 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.912 2.685 5.712 1.00 0.00 H new ATOM 0 HE ARG A 31 3.564 3.907 3.186 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.622 4.849 6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.731 6.088 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.982 5.491 2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.933 6.448 3.569 1.00 0.00 H new ATOM 458 N GLU A 32 -2.077 2.678 5.134 1.00 0.00 N ATOM 459 CA GLU A 32 -2.858 2.026 6.232 1.00 0.00 C ATOM 460 C GLU A 32 -3.489 0.695 5.788 1.00 0.00 C ATOM 461 O GLU A 32 -3.821 -0.133 6.613 1.00 0.00 O ATOM 462 CB GLU A 32 -3.969 2.976 6.683 1.00 0.00 C ATOM 463 CG GLU A 32 -3.358 4.314 7.105 1.00 0.00 C ATOM 464 CD GLU A 32 -4.470 5.266 7.549 1.00 0.00 C ATOM 465 OE1 GLU A 32 -4.853 5.200 8.705 1.00 0.00 O ATOM 466 OE2 GLU A 32 -4.919 6.046 6.725 1.00 0.00 O ATOM 0 H GLU A 32 -2.454 3.568 4.809 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.168 1.811 7.048 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.682 3.129 5.873 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.521 2.538 7.515 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.649 4.161 7.919 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.802 4.750 6.275 1.00 0.00 H new ATOM 473 N ASP A 33 -3.671 0.475 4.509 1.00 0.00 N ATOM 474 CA ASP A 33 -4.296 -0.806 4.037 1.00 0.00 C ATOM 475 C ASP A 33 -3.194 -1.835 3.753 1.00 0.00 C ATOM 476 O ASP A 33 -3.138 -2.861 4.402 1.00 0.00 O ATOM 477 CB ASP A 33 -5.090 -0.534 2.756 1.00 0.00 C ATOM 478 CG ASP A 33 -6.129 0.556 3.026 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.797 1.717 2.861 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.241 0.209 3.391 1.00 0.00 O ATOM 0 H ASP A 33 -3.414 1.127 3.768 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.964 -1.197 4.804 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.417 -0.221 1.957 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.582 -1.446 2.419 1.00 0.00 H new ATOM 485 N VAL A 34 -2.311 -1.580 2.791 1.00 0.00 N ATOM 486 CA VAL A 34 -1.208 -2.557 2.485 1.00 0.00 C ATOM 487 C VAL A 34 -0.607 -3.095 3.799 1.00 0.00 C ATOM 488 O VAL A 34 -0.119 -4.208 3.863 1.00 0.00 O ATOM 489 CB VAL A 34 -0.121 -1.855 1.639 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.734 -2.905 0.907 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.792 -0.930 0.605 1.00 0.00 C ATOM 0 H VAL A 34 -2.314 -0.740 2.212 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.609 -3.397 1.919 1.00 0.00 H new ATOM 0 HB VAL A 34 0.519 -1.267 2.297 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.498 -2.403 0.313 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.213 -3.557 1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.098 -3.500 0.252 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.026 -0.435 0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.435 -1.520 -0.048 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.390 -0.180 1.122 1.00 0.00 H new ATOM 501 N GLU A 35 -0.681 -2.321 4.861 1.00 0.00 N ATOM 502 CA GLU A 35 -0.160 -2.791 6.180 1.00 0.00 C ATOM 503 C GLU A 35 -1.263 -3.614 6.871 1.00 0.00 C ATOM 504 O GLU A 35 -1.016 -4.724 7.300 1.00 0.00 O ATOM 505 CB GLU A 35 0.202 -1.582 7.055 1.00 0.00 C ATOM 506 CG GLU A 35 1.451 -0.891 6.499 1.00 0.00 C ATOM 507 CD GLU A 35 1.893 0.214 7.460 1.00 0.00 C ATOM 508 OE1 GLU A 35 1.031 0.915 7.964 1.00 0.00 O ATOM 509 OE2 GLU A 35 3.087 0.341 7.675 1.00 0.00 O ATOM 0 H GLU A 35 -1.081 -1.383 4.866 1.00 0.00 H new ATOM 0 HA GLU A 35 0.731 -3.401 6.034 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.631 -0.880 7.082 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.381 -1.905 8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.254 -1.617 6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.240 -0.470 5.516 1.00 0.00 H new ATOM 516 N LYS A 36 -2.487 -3.091 6.983 1.00 0.00 N ATOM 517 CA LYS A 36 -3.591 -3.873 7.641 1.00 0.00 C ATOM 518 C LYS A 36 -3.571 -5.322 7.139 1.00 0.00 C ATOM 519 O LYS A 36 -3.809 -6.255 7.881 1.00 0.00 O ATOM 520 CB LYS A 36 -4.939 -3.232 7.296 1.00 0.00 C ATOM 521 CG LYS A 36 -6.054 -3.921 8.087 1.00 0.00 C ATOM 522 CD LYS A 36 -7.375 -3.190 7.849 1.00 0.00 C ATOM 523 CE LYS A 36 -8.485 -3.861 8.660 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.191 -3.719 10.114 1.00 0.00 N ATOM 0 H LYS A 36 -2.755 -2.166 6.647 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.446 -3.866 8.721 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.917 -2.168 7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.131 -3.319 6.227 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.142 -4.963 7.779 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.813 -3.922 9.150 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.281 -2.143 8.139 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.625 -3.206 6.788 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.447 -3.406 8.426 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.558 -4.915 8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.069 -3.840 10.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.503 -4.444 10.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.796 -2.774 10.298 1.00 0.00 H new ATOM 538 N HIS A 37 -3.240 -5.511 5.891 1.00 0.00 N ATOM 539 CA HIS A 37 -3.145 -6.887 5.340 1.00 0.00 C ATOM 540 C HIS A 37 -1.932 -7.534 5.997 1.00 0.00 C ATOM 541 O HIS A 37 -2.047 -8.461 6.774 1.00 0.00 O ATOM 542 CB HIS A 37 -2.946 -6.813 3.820 1.00 0.00 C ATOM 543 CG HIS A 37 -2.809 -8.200 3.253 1.00 0.00 C ATOM 544 ND1 HIS A 37 -3.078 -9.336 4.000 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.434 -8.649 2.010 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.864 -10.402 3.208 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.469 -10.039 1.984 1.00 0.00 N ATOM 0 H HIS A 37 -3.031 -4.765 5.228 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.049 -7.464 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.792 -6.304 3.358 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -2.056 -6.227 3.589 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -2.154 -8.018 1.179 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.995 -11.427 3.523 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.242 -10.650 1.199 1.00 0.00 H new ATOM 555 N LEU A 38 -0.767 -7.019 5.716 1.00 0.00 N ATOM 556 CA LEU A 38 0.464 -7.569 6.357 1.00 0.00 C ATOM 557 C LEU A 38 0.390 -7.269 7.876 1.00 0.00 C ATOM 558 O LEU A 38 -0.413 -7.861 8.569 1.00 0.00 O ATOM 559 CB LEU A 38 1.704 -6.891 5.758 1.00 0.00 C ATOM 560 CG LEU A 38 1.772 -7.130 4.232 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.767 -6.141 3.609 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.226 -8.576 3.929 1.00 0.00 C ATOM 0 H LEU A 38 -0.613 -6.243 5.072 1.00 0.00 H new ATOM 0 HA LEU A 38 0.533 -8.643 6.185 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.674 -5.821 5.963 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.604 -7.282 6.233 1.00 0.00 H new ATOM 0 HG LEU A 38 0.780 -6.979 3.807 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.818 -6.306 2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.437 -5.121 3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.754 -6.293 4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.268 -8.726 2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.214 -8.744 4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.517 -9.279 4.365 1.00 0.00 H new ATOM 574 N ALA A 39 1.194 -6.345 8.419 1.00 0.00 N ATOM 575 CA ALA A 39 1.095 -6.052 9.882 1.00 0.00 C ATOM 576 C ALA A 39 1.134 -7.354 10.690 1.00 0.00 C ATOM 577 O ALA A 39 0.277 -7.612 11.512 1.00 0.00 O ATOM 578 CB ALA A 39 -0.220 -5.314 10.158 1.00 0.00 C ATOM 0 H ALA A 39 1.892 -5.803 7.910 1.00 0.00 H new ATOM 0 HA ALA A 39 1.939 -5.431 10.181 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.299 -5.097 11.223 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.238 -4.381 9.595 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.059 -5.939 9.852 1.00 0.00 H new