USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 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= -2.01 K(o=-2,f=-3.5!) USER MOD Single : A 14 ASN : amide:sc= -0.736 K(o=-0.74,f=-0.23) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -1.07 (180deg=-1.63) USER MOD Single : A 23 THR OG1 : rot -48:sc= 0.0134 USER MOD Single : A 30 THR OG1 : rot 90:sc= 0.971 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.817 K(o=-0.82,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 8.417 5.340 0.700 1.00 0.00 N ATOM 46 CA ALA A 5 9.040 4.100 1.242 1.00 0.00 C ATOM 47 C ALA A 5 8.200 2.889 0.832 1.00 0.00 C ATOM 48 O ALA A 5 8.647 1.759 0.892 1.00 0.00 O ATOM 49 CB ALA A 5 9.103 4.185 2.768 1.00 0.00 C ATOM 0 HA ALA A 5 10.049 3.995 0.843 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.559 3.278 3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.700 5.049 3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.095 4.289 3.169 1.00 0.00 H new ATOM 55 N ILE A 6 6.983 3.115 0.412 1.00 0.00 N ATOM 56 CA ILE A 6 6.115 1.978 -0.005 1.00 0.00 C ATOM 57 C ILE A 6 6.664 1.385 -1.291 1.00 0.00 C ATOM 58 O ILE A 6 6.485 0.216 -1.572 1.00 0.00 O ATOM 59 CB ILE A 6 4.676 2.474 -0.193 1.00 0.00 C ATOM 60 CG1 ILE A 6 4.145 2.939 1.170 1.00 0.00 C ATOM 61 CG2 ILE A 6 3.792 1.338 -0.739 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.804 3.655 0.996 1.00 0.00 C ATOM 0 H ILE A 6 6.554 4.038 0.340 1.00 0.00 H new ATOM 0 HA ILE A 6 6.109 1.204 0.762 1.00 0.00 H new ATOM 0 HB ILE A 6 4.656 3.298 -0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.025 2.083 1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.865 3.609 1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.772 1.701 -0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.183 1.002 -1.700 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.794 0.505 -0.036 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.436 3.981 1.969 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.936 4.522 0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.083 2.973 0.546 1.00 0.00 H new ATOM 74 N ARG A 7 7.368 2.167 -2.062 1.00 0.00 N ATOM 75 CA ARG A 7 7.969 1.620 -3.314 1.00 0.00 C ATOM 76 C ARG A 7 8.813 0.408 -2.919 1.00 0.00 C ATOM 77 O ARG A 7 8.969 -0.541 -3.663 1.00 0.00 O ATOM 78 CB ARG A 7 8.857 2.682 -3.969 1.00 0.00 C ATOM 79 CG ARG A 7 9.378 2.158 -5.309 1.00 0.00 C ATOM 80 CD ARG A 7 10.176 3.258 -6.011 1.00 0.00 C ATOM 81 NE ARG A 7 10.692 2.739 -7.314 1.00 0.00 N ATOM 82 CZ ARG A 7 11.161 3.562 -8.217 1.00 0.00 C ATOM 83 NH1 ARG A 7 11.182 4.848 -7.987 1.00 0.00 N ATOM 84 NH2 ARG A 7 11.609 3.097 -9.351 1.00 0.00 N ATOM 0 H ARG A 7 7.553 3.154 -1.883 1.00 0.00 H new ATOM 0 HA ARG A 7 7.194 1.336 -4.026 1.00 0.00 H new ATOM 0 HB2 ARG A 7 8.291 3.601 -4.121 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.692 2.927 -3.313 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.008 1.283 -5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.545 1.841 -5.937 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.545 4.131 -6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.005 3.580 -5.381 1.00 0.00 H new ATOM 0 HE ARG A 7 10.679 1.736 -7.501 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.832 5.213 -7.101 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.548 5.486 -8.693 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.593 2.093 -9.533 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.975 3.737 -10.056 1.00 0.00 H new ATOM 98 N ARG A 8 9.333 0.443 -1.719 1.00 0.00 N ATOM 99 CA ARG A 8 10.153 -0.693 -1.199 1.00 0.00 C ATOM 100 C ARG A 8 9.218 -1.818 -0.730 1.00 0.00 C ATOM 101 O ARG A 8 9.152 -2.860 -1.340 1.00 0.00 O ATOM 102 CB ARG A 8 11.002 -0.209 -0.020 1.00 0.00 C ATOM 103 CG ARG A 8 11.954 -1.324 0.420 1.00 0.00 C ATOM 104 CD ARG A 8 12.892 -0.794 1.506 1.00 0.00 C ATOM 105 NE ARG A 8 12.083 -0.321 2.671 1.00 0.00 N ATOM 106 CZ ARG A 8 12.656 -0.087 3.824 1.00 0.00 C ATOM 107 NH1 ARG A 8 13.942 -0.265 3.968 1.00 0.00 N ATOM 108 NH2 ARG A 8 11.939 0.326 4.834 1.00 0.00 N ATOM 0 H ARG A 8 9.223 1.221 -1.069 1.00 0.00 H new ATOM 0 HA ARG A 8 10.807 -1.066 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.570 0.676 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.358 0.081 0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.386 -2.174 0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.532 -1.681 -0.432 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.581 -1.577 1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.497 0.023 1.113 1.00 0.00 H new ATOM 0 HE ARG A 8 11.078 -0.180 2.566 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.504 -0.588 3.180 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.385 -0.081 4.868 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.935 0.466 4.723 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.383 0.509 5.734 1.00 0.00 H new ATOM 122 N LEU A 9 8.500 -1.612 0.355 1.00 0.00 N ATOM 123 CA LEU A 9 7.557 -2.661 0.887 1.00 0.00 C ATOM 124 C LEU A 9 6.764 -3.308 -0.266 1.00 0.00 C ATOM 125 O LEU A 9 6.717 -4.515 -0.395 1.00 0.00 O ATOM 126 CB LEU A 9 6.578 -1.970 1.897 1.00 0.00 C ATOM 127 CG LEU A 9 6.291 -2.868 3.138 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.386 -2.702 4.209 1.00 0.00 C ATOM 129 CD2 LEU A 9 4.915 -2.513 3.749 1.00 0.00 C ATOM 0 H LEU A 9 8.527 -0.752 0.902 1.00 0.00 H new ATOM 0 HA LEU A 9 8.121 -3.448 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.005 -1.023 2.226 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.640 -1.738 1.392 1.00 0.00 H new ATOM 0 HG LEU A 9 6.285 -3.906 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.159 -3.340 5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.351 -2.986 3.790 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.423 -1.662 4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.727 -3.148 4.615 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.913 -1.468 4.058 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.134 -2.673 3.005 1.00 0.00 H new ATOM 141 N LEU A 10 6.141 -2.515 -1.096 1.00 0.00 N ATOM 142 CA LEU A 10 5.353 -3.088 -2.229 1.00 0.00 C ATOM 143 C LEU A 10 6.252 -4.036 -3.039 1.00 0.00 C ATOM 144 O LEU A 10 5.937 -5.194 -3.233 1.00 0.00 O ATOM 145 CB LEU A 10 4.840 -1.928 -3.118 1.00 0.00 C ATOM 146 CG LEU A 10 3.554 -2.323 -3.868 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.034 -1.107 -4.643 1.00 0.00 C ATOM 148 CD2 LEU A 10 3.838 -3.477 -4.847 1.00 0.00 C ATOM 0 H LEU A 10 6.143 -1.497 -1.040 1.00 0.00 H new ATOM 0 HA LEU A 10 4.499 -3.652 -1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.648 -1.051 -2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.611 -1.649 -3.836 1.00 0.00 H new ATOM 0 HG LEU A 10 2.806 -2.653 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.123 -1.378 -5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.819 -0.297 -3.947 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.790 -0.780 -5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.920 -3.745 -5.370 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.589 -3.163 -5.571 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.206 -4.341 -4.294 1.00 0.00 H new ATOM 160 N ALA A 11 7.369 -3.551 -3.506 1.00 0.00 N ATOM 161 CA ALA A 11 8.286 -4.417 -4.300 1.00 0.00 C ATOM 162 C ALA A 11 8.968 -5.434 -3.383 1.00 0.00 C ATOM 163 O ALA A 11 9.519 -6.417 -3.840 1.00 0.00 O ATOM 164 CB ALA A 11 9.350 -3.547 -4.973 1.00 0.00 C ATOM 0 H ALA A 11 7.687 -2.591 -3.372 1.00 0.00 H new ATOM 0 HA ALA A 11 7.710 -4.948 -5.058 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.022 -4.178 -5.554 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.867 -2.827 -5.633 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.920 -3.015 -4.211 1.00 0.00 H new ATOM 170 N GLU A 12 8.946 -5.211 -2.094 1.00 0.00 N ATOM 171 CA GLU A 12 9.604 -6.174 -1.167 1.00 0.00 C ATOM 172 C GLU A 12 8.783 -7.475 -1.130 1.00 0.00 C ATOM 173 O GLU A 12 9.250 -8.523 -1.529 1.00 0.00 O ATOM 174 CB GLU A 12 9.684 -5.586 0.254 1.00 0.00 C ATOM 175 CG GLU A 12 10.671 -6.412 1.105 1.00 0.00 C ATOM 176 CD GLU A 12 12.109 -6.128 0.661 1.00 0.00 C ATOM 177 OE1 GLU A 12 12.585 -5.036 0.927 1.00 0.00 O ATOM 178 OE2 GLU A 12 12.708 -7.005 0.061 1.00 0.00 O ATOM 0 H GLU A 12 8.503 -4.408 -1.647 1.00 0.00 H new ATOM 0 HA GLU A 12 10.615 -6.374 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.009 -4.546 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.697 -5.592 0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.551 -6.163 2.160 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.453 -7.475 1.001 1.00 0.00 H new ATOM 185 N HIS A 13 7.565 -7.417 -0.627 1.00 0.00 N ATOM 186 CA HIS A 13 6.731 -8.649 -0.537 1.00 0.00 C ATOM 187 C HIS A 13 6.287 -9.147 -1.933 1.00 0.00 C ATOM 188 O HIS A 13 5.719 -10.213 -2.054 1.00 0.00 O ATOM 189 CB HIS A 13 5.514 -8.327 0.322 1.00 0.00 C ATOM 190 CG HIS A 13 5.961 -7.626 1.577 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.763 -8.232 2.533 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.725 -6.358 2.041 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.974 -7.327 3.511 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.363 -6.180 3.261 1.00 0.00 N ATOM 0 H HIS A 13 7.121 -6.568 -0.278 1.00 0.00 H new ATOM 0 HA HIS A 13 7.320 -9.450 -0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.820 -7.696 -0.233 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.980 -9.243 0.574 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.126 -9.185 2.502 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.132 -5.611 1.534 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.570 -7.516 4.392 1.00 0.00 H new ATOM 202 N ASN A 14 6.568 -8.407 -2.982 1.00 0.00 N ATOM 203 CA ASN A 14 6.204 -8.848 -4.369 1.00 0.00 C ATOM 204 C ASN A 14 4.681 -8.953 -4.595 1.00 0.00 C ATOM 205 O ASN A 14 4.174 -10.015 -4.899 1.00 0.00 O ATOM 206 CB ASN A 14 6.865 -10.207 -4.668 1.00 0.00 C ATOM 207 CG ASN A 14 8.292 -10.210 -4.116 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.184 -9.629 -4.703 1.00 0.00 O ATOM 209 ND2 ASN A 14 8.548 -10.846 -3.006 1.00 0.00 N ATOM 0 H ASN A 14 7.040 -7.504 -2.935 1.00 0.00 H new ATOM 0 HA ASN A 14 6.572 -8.082 -5.051 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.287 -11.013 -4.216 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.879 -10.389 -5.743 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.496 -10.856 -2.631 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.800 -11.334 -2.513 1.00 0.00 H new ATOM 216 N LEU A 15 3.960 -7.850 -4.509 1.00 0.00 N ATOM 217 CA LEU A 15 2.470 -7.855 -4.787 1.00 0.00 C ATOM 218 C LEU A 15 2.204 -6.831 -5.902 1.00 0.00 C ATOM 219 O LEU A 15 3.115 -6.380 -6.567 1.00 0.00 O ATOM 220 CB LEU A 15 1.675 -7.458 -3.519 1.00 0.00 C ATOM 221 CG LEU A 15 1.586 -8.657 -2.527 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.370 -8.142 -1.097 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.406 -9.579 -2.889 1.00 0.00 C ATOM 0 H LEU A 15 4.340 -6.938 -4.256 1.00 0.00 H new ATOM 0 HA LEU A 15 2.150 -8.853 -5.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.158 -6.611 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.672 -7.136 -3.799 1.00 0.00 H new ATOM 0 HG LEU A 15 2.521 -9.214 -2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.309 -8.987 -0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.205 -7.502 -0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.443 -7.571 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.363 -10.409 -2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.525 -9.014 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.544 -9.967 -3.898 1.00 0.00 H new ATOM 235 N ASP A 16 0.963 -6.458 -6.106 1.00 0.00 N ATOM 236 CA ASP A 16 0.622 -5.459 -7.172 1.00 0.00 C ATOM 237 C ASP A 16 -0.517 -4.570 -6.666 1.00 0.00 C ATOM 238 O ASP A 16 -1.456 -5.038 -6.054 1.00 0.00 O ATOM 239 CB ASP A 16 0.176 -6.200 -8.436 1.00 0.00 C ATOM 240 CG ASP A 16 -0.900 -7.225 -8.074 1.00 0.00 C ATOM 241 OD1 ASP A 16 -2.054 -6.840 -7.987 1.00 0.00 O ATOM 242 OD2 ASP A 16 -0.551 -8.380 -7.889 1.00 0.00 O ATOM 0 H ASP A 16 0.164 -6.805 -5.576 1.00 0.00 H new ATOM 0 HA ASP A 16 1.493 -4.846 -7.405 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.213 -5.492 -9.167 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.028 -6.699 -8.897 1.00 0.00 H new ATOM 247 N ALA A 17 -0.434 -3.285 -6.907 1.00 0.00 N ATOM 248 CA ALA A 17 -1.502 -2.349 -6.431 1.00 0.00 C ATOM 249 C ALA A 17 -2.901 -2.900 -6.763 1.00 0.00 C ATOM 250 O ALA A 17 -3.869 -2.583 -6.102 1.00 0.00 O ATOM 251 CB ALA A 17 -1.313 -0.987 -7.105 1.00 0.00 C ATOM 0 H ALA A 17 0.331 -2.841 -7.415 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.422 -2.245 -5.349 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.088 -0.301 -6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.333 -0.586 -6.846 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.384 -1.103 -8.186 1.00 0.00 H new ATOM 257 N SER A 18 -3.015 -3.727 -7.772 1.00 0.00 N ATOM 258 CA SER A 18 -4.350 -4.295 -8.127 1.00 0.00 C ATOM 259 C SER A 18 -4.747 -5.349 -7.092 1.00 0.00 C ATOM 260 O SER A 18 -5.914 -5.616 -6.881 1.00 0.00 O ATOM 261 CB SER A 18 -4.274 -4.942 -9.510 1.00 0.00 C ATOM 262 OG SER A 18 -5.462 -5.687 -9.746 1.00 0.00 O ATOM 0 H SER A 18 -2.242 -4.032 -8.364 1.00 0.00 H new ATOM 0 HA SER A 18 -5.094 -3.499 -8.138 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.153 -4.176 -10.276 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.403 -5.595 -9.571 1.00 0.00 H new ATOM 0 HG SER A 18 -5.417 -6.102 -10.633 1.00 0.00 H new ATOM 268 N ALA A 19 -3.785 -5.954 -6.442 1.00 0.00 N ATOM 269 CA ALA A 19 -4.110 -6.995 -5.419 1.00 0.00 C ATOM 270 C ALA A 19 -4.657 -6.322 -4.164 1.00 0.00 C ATOM 271 O ALA A 19 -4.823 -6.941 -3.132 1.00 0.00 O ATOM 272 CB ALA A 19 -2.846 -7.782 -5.070 1.00 0.00 C ATOM 0 H ALA A 19 -2.790 -5.773 -6.575 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.860 -7.677 -5.820 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.084 -8.541 -4.324 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.458 -8.264 -5.967 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.094 -7.103 -4.669 1.00 0.00 H new ATOM 278 N ILE A 20 -4.948 -5.052 -4.256 1.00 0.00 N ATOM 279 CA ILE A 20 -5.505 -4.294 -3.086 1.00 0.00 C ATOM 280 C ILE A 20 -6.519 -3.265 -3.620 1.00 0.00 C ATOM 281 O ILE A 20 -6.499 -2.919 -4.785 1.00 0.00 O ATOM 282 CB ILE A 20 -4.366 -3.565 -2.323 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.143 -4.495 -2.158 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.864 -3.144 -0.937 1.00 0.00 C ATOM 285 CD1 ILE A 20 -2.021 -3.781 -1.406 1.00 0.00 C ATOM 0 H ILE A 20 -4.823 -4.496 -5.102 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.991 -4.983 -2.395 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.071 -2.686 -2.897 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.435 -5.395 -1.617 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.786 -4.813 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.063 -2.632 -0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.715 -2.472 -1.045 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.168 -4.028 -0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.169 -4.453 -1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.717 -2.894 -1.962 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.375 -3.486 -0.418 1.00 0.00 H new ATOM 297 N LYS A 21 -7.399 -2.774 -2.772 1.00 0.00 N ATOM 298 CA LYS A 21 -8.426 -1.760 -3.195 1.00 0.00 C ATOM 299 C LYS A 21 -8.230 -0.489 -2.368 1.00 0.00 C ATOM 300 O LYS A 21 -8.607 -0.423 -1.215 1.00 0.00 O ATOM 301 CB LYS A 21 -9.826 -2.324 -2.931 1.00 0.00 C ATOM 302 CG LYS A 21 -10.034 -3.605 -3.755 1.00 0.00 C ATOM 303 CD LYS A 21 -11.512 -4.025 -3.724 1.00 0.00 C ATOM 304 CE LYS A 21 -11.992 -4.200 -2.272 1.00 0.00 C ATOM 305 NZ LYS A 21 -10.935 -4.883 -1.474 1.00 0.00 N ATOM 0 H LYS A 21 -7.449 -3.038 -1.788 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.317 -1.535 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.947 -2.540 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.582 -1.584 -3.194 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.718 -3.439 -4.785 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.413 -4.407 -3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.121 -3.273 -4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.643 -4.958 -4.271 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.221 -3.228 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.912 -4.784 -2.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.371 -5.372 -0.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.441 -5.576 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.254 -4.179 -1.125 1.00 0.00 H new ATOM 319 N GLY A 22 -7.630 0.519 -2.943 1.00 0.00 N ATOM 320 CA GLY A 22 -7.395 1.783 -2.184 1.00 0.00 C ATOM 321 C GLY A 22 -8.693 2.302 -1.602 1.00 0.00 C ATOM 322 O GLY A 22 -9.561 2.790 -2.297 1.00 0.00 O ATOM 0 H GLY A 22 -7.292 0.522 -3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.676 1.605 -1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.959 2.534 -2.843 1.00 0.00 H new ATOM 326 N THR A 23 -8.828 2.182 -0.316 1.00 0.00 N ATOM 327 CA THR A 23 -10.058 2.643 0.365 1.00 0.00 C ATOM 328 C THR A 23 -9.956 4.146 0.687 1.00 0.00 C ATOM 329 O THR A 23 -10.645 4.652 1.550 1.00 0.00 O ATOM 330 CB THR A 23 -10.209 1.795 1.636 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.562 1.821 2.068 1.00 0.00 O ATOM 332 CG2 THR A 23 -9.293 2.299 2.767 1.00 0.00 C ATOM 0 H THR A 23 -8.124 1.776 0.301 1.00 0.00 H new ATOM 0 HA THR A 23 -10.936 2.520 -0.269 1.00 0.00 H new ATOM 0 HB THR A 23 -9.914 0.773 1.396 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.883 2.747 2.082 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.428 1.674 3.650 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.254 2.250 2.443 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.549 3.330 3.010 1.00 0.00 H new ATOM 340 N GLY A 24 -9.106 4.865 -0.006 1.00 0.00 N ATOM 341 CA GLY A 24 -8.961 6.324 0.257 1.00 0.00 C ATOM 342 C GLY A 24 -10.121 7.072 -0.417 1.00 0.00 C ATOM 343 O GLY A 24 -11.209 7.164 0.118 1.00 0.00 O ATOM 0 H GLY A 24 -8.506 4.499 -0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.963 6.515 1.330 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.007 6.683 -0.129 1.00 0.00 H new ATOM 347 N VAL A 25 -9.906 7.568 -1.612 1.00 0.00 N ATOM 348 CA VAL A 25 -11.008 8.276 -2.373 1.00 0.00 C ATOM 349 C VAL A 25 -10.792 8.003 -3.867 1.00 0.00 C ATOM 350 O VAL A 25 -9.667 7.893 -4.315 1.00 0.00 O ATOM 351 CB VAL A 25 -11.002 9.809 -2.130 1.00 0.00 C ATOM 352 CG1 VAL A 25 -11.454 10.135 -0.698 1.00 0.00 C ATOM 353 CG2 VAL A 25 -9.603 10.399 -2.374 1.00 0.00 C ATOM 0 H VAL A 25 -9.013 7.517 -2.103 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.970 7.899 -2.026 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.702 10.257 -2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.442 11.215 -0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -12.465 9.758 -0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.776 9.664 0.014 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.626 11.474 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.889 9.934 -1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.302 10.207 -3.404 1.00 0.00 H new ATOM 363 N GLY A 26 -11.842 7.878 -4.658 1.00 0.00 N ATOM 364 CA GLY A 26 -11.636 7.599 -6.111 1.00 0.00 C ATOM 365 C GLY A 26 -10.722 6.375 -6.266 1.00 0.00 C ATOM 366 O GLY A 26 -10.212 6.098 -7.333 1.00 0.00 O ATOM 0 H GLY A 26 -12.814 7.957 -4.360 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -12.594 7.416 -6.598 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.190 8.465 -6.600 1.00 0.00 H new ATOM 370 N GLY A 27 -10.511 5.640 -5.196 1.00 0.00 N ATOM 371 CA GLY A 27 -9.632 4.433 -5.260 1.00 0.00 C ATOM 372 C GLY A 27 -8.167 4.834 -5.051 1.00 0.00 C ATOM 373 O GLY A 27 -7.274 4.265 -5.647 1.00 0.00 O ATOM 0 H GLY A 27 -10.914 5.829 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.932 3.714 -4.497 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.748 3.940 -6.225 1.00 0.00 H new ATOM 377 N ARG A 28 -7.902 5.797 -4.198 1.00 0.00 N ATOM 378 CA ARG A 28 -6.486 6.207 -3.947 1.00 0.00 C ATOM 379 C ARG A 28 -5.873 5.208 -2.963 1.00 0.00 C ATOM 380 O ARG A 28 -6.517 4.764 -2.033 1.00 0.00 O ATOM 381 CB ARG A 28 -6.458 7.634 -3.347 1.00 0.00 C ATOM 382 CG ARG A 28 -6.592 8.709 -4.462 1.00 0.00 C ATOM 383 CD ARG A 28 -5.225 9.016 -5.098 1.00 0.00 C ATOM 384 NE ARG A 28 -5.384 10.117 -6.096 1.00 0.00 N ATOM 385 CZ ARG A 28 -4.335 10.750 -6.558 1.00 0.00 C ATOM 386 NH1 ARG A 28 -3.138 10.426 -6.147 1.00 0.00 N ATOM 387 NH2 ARG A 28 -4.485 11.707 -7.432 1.00 0.00 N ATOM 0 H ARG A 28 -8.604 6.314 -3.668 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.917 6.213 -4.877 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.270 7.747 -2.629 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.527 7.785 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.283 8.359 -5.228 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.016 9.622 -4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.510 9.307 -4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.827 8.124 -5.583 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.316 10.377 -6.419 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.018 9.678 -5.464 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.323 10.921 -6.509 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.419 11.961 -7.755 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.669 12.201 -7.793 1.00 0.00 H new ATOM 401 N LEU A 29 -4.637 4.843 -3.164 1.00 0.00 N ATOM 402 CA LEU A 29 -3.987 3.862 -2.247 1.00 0.00 C ATOM 403 C LEU A 29 -3.619 4.565 -0.936 1.00 0.00 C ATOM 404 O LEU A 29 -3.422 5.763 -0.896 1.00 0.00 O ATOM 405 CB LEU A 29 -2.738 3.308 -2.944 1.00 0.00 C ATOM 406 CG LEU A 29 -1.963 2.324 -2.043 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.829 1.092 -1.706 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.700 1.876 -2.794 1.00 0.00 C ATOM 0 H LEU A 29 -4.047 5.182 -3.924 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.662 3.038 -2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.030 2.803 -3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.084 4.133 -3.226 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.699 2.819 -1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.262 0.412 -1.070 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.730 1.413 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.107 0.580 -2.627 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.136 1.179 -2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.985 1.386 -3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.081 2.745 -3.017 1.00 0.00 H new ATOM 420 N THR A 30 -3.532 3.823 0.141 1.00 0.00 N ATOM 421 CA THR A 30 -3.185 4.422 1.466 1.00 0.00 C ATOM 422 C THR A 30 -2.364 3.396 2.264 1.00 0.00 C ATOM 423 O THR A 30 -2.555 2.203 2.143 1.00 0.00 O ATOM 424 CB THR A 30 -4.488 4.779 2.208 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.440 3.746 2.002 1.00 0.00 O ATOM 426 CG2 THR A 30 -5.058 6.091 1.661 1.00 0.00 C ATOM 0 H THR A 30 -3.689 2.815 0.157 1.00 0.00 H new ATOM 0 HA THR A 30 -2.595 5.330 1.342 1.00 0.00 H new ATOM 0 HB THR A 30 -4.275 4.890 3.271 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.346 3.069 2.705 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.979 6.336 2.190 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.332 6.891 1.805 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.269 5.980 0.597 1.00 0.00 H new ATOM 434 N ARG A 31 -1.430 3.859 3.049 1.00 0.00 N ATOM 435 CA ARG A 31 -0.561 2.928 3.831 1.00 0.00 C ATOM 436 C ARG A 31 -1.374 2.168 4.894 1.00 0.00 C ATOM 437 O ARG A 31 -0.966 1.126 5.372 1.00 0.00 O ATOM 438 CB ARG A 31 0.531 3.746 4.531 1.00 0.00 C ATOM 439 CG ARG A 31 1.555 2.805 5.173 1.00 0.00 C ATOM 440 CD ARG A 31 2.713 3.625 5.746 1.00 0.00 C ATOM 441 NE ARG A 31 3.352 4.411 4.649 1.00 0.00 N ATOM 442 CZ ARG A 31 4.173 5.391 4.927 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.443 5.691 6.170 1.00 0.00 N ATOM 444 NH2 ARG A 31 4.726 6.072 3.961 1.00 0.00 N ATOM 0 H ARG A 31 -1.229 4.850 3.184 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.125 2.201 3.146 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.025 4.400 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.086 4.387 5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.083 2.221 5.963 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.928 2.097 4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.349 4.295 6.524 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.446 2.965 6.211 1.00 0.00 H new ATOM 0 HE ARG A 31 3.147 4.182 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.013 5.160 6.928 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.084 6.456 6.382 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.518 5.840 2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.366 6.836 4.177 1.00 0.00 H new ATOM 458 N GLU A 32 -2.497 2.696 5.292 1.00 0.00 N ATOM 459 CA GLU A 32 -3.313 2.034 6.358 1.00 0.00 C ATOM 460 C GLU A 32 -3.862 0.667 5.914 1.00 0.00 C ATOM 461 O GLU A 32 -4.221 -0.144 6.743 1.00 0.00 O ATOM 462 CB GLU A 32 -4.488 2.944 6.721 1.00 0.00 C ATOM 463 CG GLU A 32 -3.959 4.317 7.144 1.00 0.00 C ATOM 464 CD GLU A 32 -5.135 5.230 7.496 1.00 0.00 C ATOM 465 OE1 GLU A 32 -5.660 5.862 6.594 1.00 0.00 O ATOM 466 OE2 GLU A 32 -5.491 5.283 8.661 1.00 0.00 O ATOM 0 H GLU A 32 -2.890 3.563 4.925 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.662 1.867 7.216 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.158 3.048 5.868 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.068 2.501 7.530 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.295 4.214 8.002 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.372 4.757 6.338 1.00 0.00 H new ATOM 473 N ASP A 33 -3.949 0.401 4.631 1.00 0.00 N ATOM 474 CA ASP A 33 -4.502 -0.916 4.158 1.00 0.00 C ATOM 475 C ASP A 33 -3.354 -1.895 3.869 1.00 0.00 C ATOM 476 O ASP A 33 -3.264 -2.928 4.501 1.00 0.00 O ATOM 477 CB ASP A 33 -5.311 -0.683 2.879 1.00 0.00 C ATOM 478 CG ASP A 33 -6.456 0.286 3.174 1.00 0.00 C ATOM 479 OD1 ASP A 33 -6.238 1.481 3.061 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.532 -0.184 3.508 1.00 0.00 O ATOM 0 H ASP A 33 -3.661 1.038 3.888 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.142 -1.341 4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.668 -0.277 2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.706 -1.629 2.508 1.00 0.00 H new ATOM 485 N VAL A 34 -2.477 -1.596 2.916 1.00 0.00 N ATOM 486 CA VAL A 34 -1.342 -2.535 2.606 1.00 0.00 C ATOM 487 C VAL A 34 -0.712 -3.047 3.915 1.00 0.00 C ATOM 488 O VAL A 34 -0.248 -4.169 3.999 1.00 0.00 O ATOM 489 CB VAL A 34 -0.288 -1.801 1.751 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.600 -2.826 1.026 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.998 -0.917 0.710 1.00 0.00 C ATOM 0 H VAL A 34 -2.504 -0.749 2.349 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.719 -3.391 2.046 1.00 0.00 H new ATOM 0 HB VAL A 34 0.331 -1.181 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.343 -2.303 0.424 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.105 -3.453 1.760 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.017 -3.450 0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.254 -0.398 0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.618 -1.540 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.625 -0.186 1.220 1.00 0.00 H new ATOM 501 N GLU A 35 -0.727 -2.239 4.950 1.00 0.00 N ATOM 502 CA GLU A 35 -0.166 -2.678 6.262 1.00 0.00 C ATOM 503 C GLU A 35 -1.240 -3.507 6.999 1.00 0.00 C ATOM 504 O GLU A 35 -0.947 -4.583 7.480 1.00 0.00 O ATOM 505 CB GLU A 35 0.220 -1.435 7.091 1.00 0.00 C ATOM 506 CG GLU A 35 1.577 -0.880 6.613 1.00 0.00 C ATOM 507 CD GLU A 35 2.709 -1.804 7.075 1.00 0.00 C ATOM 508 OE1 GLU A 35 3.214 -1.589 8.165 1.00 0.00 O ATOM 509 OE2 GLU A 35 3.051 -2.707 6.331 1.00 0.00 O ATOM 0 H GLU A 35 -1.106 -1.292 4.939 1.00 0.00 H new ATOM 0 HA GLU A 35 0.725 -3.288 6.115 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.550 -0.669 6.993 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.277 -1.696 8.148 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.584 -0.797 5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.730 0.124 7.010 1.00 0.00 H new ATOM 516 N LYS A 36 -2.488 -3.036 7.091 1.00 0.00 N ATOM 517 CA LYS A 36 -3.545 -3.847 7.792 1.00 0.00 C ATOM 518 C LYS A 36 -3.472 -5.305 7.315 1.00 0.00 C ATOM 519 O LYS A 36 -3.644 -6.234 8.078 1.00 0.00 O ATOM 520 CB LYS A 36 -4.928 -3.272 7.467 1.00 0.00 C ATOM 521 CG LYS A 36 -5.996 -4.011 8.278 1.00 0.00 C ATOM 522 CD LYS A 36 -7.353 -3.334 8.073 1.00 0.00 C ATOM 523 CE LYS A 36 -8.440 -4.142 8.783 1.00 0.00 C ATOM 524 NZ LYS A 36 -9.776 -3.557 8.475 1.00 0.00 N ATOM 0 H LYS A 36 -2.803 -2.142 6.715 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.379 -3.808 8.869 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.954 -2.207 7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.133 -3.372 6.401 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.047 -5.054 7.966 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.732 -4.007 9.336 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.327 -2.317 8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.577 -3.260 7.009 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.404 -5.183 8.460 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.268 -4.136 9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.515 -4.106 8.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.807 -2.571 8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.939 -3.585 7.448 1.00 0.00 H new ATOM 538 N HIS A 37 -3.170 -5.498 6.060 1.00 0.00 N ATOM 539 CA HIS A 37 -3.025 -6.872 5.517 1.00 0.00 C ATOM 540 C HIS A 37 -1.823 -7.494 6.220 1.00 0.00 C ATOM 541 O HIS A 37 -1.956 -8.367 7.055 1.00 0.00 O ATOM 542 CB HIS A 37 -2.772 -6.785 4.005 1.00 0.00 C ATOM 543 CG HIS A 37 -2.526 -8.156 3.436 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.689 -9.311 4.186 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.129 -8.572 2.186 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.395 -10.355 3.389 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.047 -9.961 2.161 1.00 0.00 N ATOM 0 H HIS A 37 -3.016 -4.751 5.383 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.919 -7.473 5.682 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.630 -6.328 3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.913 -6.143 3.810 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.914 -7.920 1.352 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.436 -11.387 3.704 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.779 -10.552 1.374 1.00 0.00 H new ATOM 555 N LEU A 38 -0.647 -7.020 5.911 1.00 0.00 N ATOM 556 CA LEU A 38 0.574 -7.554 6.592 1.00 0.00 C ATOM 557 C LEU A 38 0.530 -7.121 8.081 1.00 0.00 C ATOM 558 O LEU A 38 -0.273 -7.632 8.835 1.00 0.00 O ATOM 559 CB LEU A 38 1.831 -6.982 5.931 1.00 0.00 C ATOM 560 CG LEU A 38 1.851 -7.310 4.424 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.938 -6.469 3.745 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.145 -8.811 4.199 1.00 0.00 C ATOM 0 H LEU A 38 -0.476 -6.289 5.220 1.00 0.00 H new ATOM 0 HA LEU A 38 0.599 -8.641 6.513 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.864 -5.902 6.074 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.719 -7.394 6.410 1.00 0.00 H new ATOM 0 HG LEU A 38 0.875 -7.079 3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.959 -6.694 2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.721 -5.410 3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.907 -6.703 4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.155 -9.024 3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.116 -9.060 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.372 -9.409 4.681 1.00 0.00 H new ATOM 574 N ALA A 39 1.365 -6.174 8.531 1.00 0.00 N ATOM 575 CA ALA A 39 1.302 -5.753 9.964 1.00 0.00 C ATOM 576 C ALA A 39 1.343 -6.979 10.883 1.00 0.00 C ATOM 577 O ALA A 39 1.477 -8.100 10.434 1.00 0.00 O ATOM 578 CB ALA A 39 0.007 -4.968 10.207 1.00 0.00 C ATOM 0 H ALA A 39 2.066 -5.696 7.965 1.00 0.00 H new ATOM 0 HA ALA A 39 2.162 -5.121 10.186 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.041 -4.660 11.251 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.009 -4.086 9.567 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.850 -5.600 9.975 1.00 0.00 H new