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= -1.84 K(o=-1.8,f=-3!) USER MOD Single : A 14 ASN : amide:sc= -6.25! C(o=-6.3!,f=-5.6!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= -0.0851 (180deg=-0.496) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 86:sc= 1.01 USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= -0.0821 (180deg=-0.536) USER MOD Single : A 37 HIS : no HD1:sc= -1.31 K(o=-1.3,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 8.731 5.379 0.981 1.00 0.00 N ATOM 46 CA ALA A 5 9.261 4.166 1.666 1.00 0.00 C ATOM 47 C ALA A 5 8.327 2.985 1.393 1.00 0.00 C ATOM 48 O ALA A 5 8.719 1.836 1.472 1.00 0.00 O ATOM 49 CB ALA A 5 9.335 4.421 3.172 1.00 0.00 C ATOM 0 HA ALA A 5 10.258 3.939 1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.723 3.534 3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.997 5.265 3.366 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.339 4.646 3.552 1.00 0.00 H new ATOM 55 N ILE A 6 7.092 3.256 1.065 1.00 0.00 N ATOM 56 CA ILE A 6 6.139 2.149 0.781 1.00 0.00 C ATOM 57 C ILE A 6 6.544 1.477 -0.525 1.00 0.00 C ATOM 58 O ILE A 6 6.371 0.287 -0.702 1.00 0.00 O ATOM 59 CB ILE A 6 4.712 2.699 0.679 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.732 1.533 0.496 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.595 3.667 -0.507 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.296 2.058 0.530 1.00 0.00 C ATOM 0 H ILE A 6 6.704 4.196 0.982 1.00 0.00 H new ATOM 0 HA ILE A 6 6.166 1.419 1.590 1.00 0.00 H new ATOM 0 HB ILE A 6 4.472 3.241 1.594 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.923 1.030 -0.452 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.879 0.795 1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.576 4.049 -0.566 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.286 4.498 -0.368 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.840 3.142 -1.430 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.602 1.228 0.400 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.108 2.541 1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.153 2.780 -0.274 1.00 0.00 H new ATOM 74 N ARG A 7 7.114 2.222 -1.440 1.00 0.00 N ATOM 75 CA ARG A 7 7.561 1.607 -2.724 1.00 0.00 C ATOM 76 C ARG A 7 8.472 0.430 -2.380 1.00 0.00 C ATOM 77 O ARG A 7 8.487 -0.585 -3.048 1.00 0.00 O ATOM 78 CB ARG A 7 8.336 2.640 -3.549 1.00 0.00 C ATOM 79 CG ARG A 7 8.689 2.045 -4.913 1.00 0.00 C ATOM 80 CD ARG A 7 9.357 3.114 -5.779 1.00 0.00 C ATOM 81 NE ARG A 7 9.736 2.519 -7.096 1.00 0.00 N ATOM 82 CZ ARG A 7 10.066 3.289 -8.101 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.068 4.588 -7.962 1.00 0.00 N ATOM 84 NH2 ARG A 7 10.394 2.757 -9.247 1.00 0.00 N ATOM 0 H ARG A 7 7.287 3.223 -1.353 1.00 0.00 H new ATOM 0 HA ARG A 7 6.705 1.270 -3.308 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.737 3.541 -3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.244 2.934 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.358 1.193 -4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.789 1.674 -5.404 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.678 3.953 -5.928 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.241 3.505 -5.276 1.00 0.00 H new ATOM 0 HE ARG A 7 9.737 1.506 -7.212 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.812 5.006 -7.067 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.326 5.185 -8.748 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.393 1.743 -9.358 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.652 3.355 -10.032 1.00 0.00 H new ATOM 98 N ARG A 8 9.207 0.565 -1.310 1.00 0.00 N ATOM 99 CA ARG A 8 10.102 -0.541 -0.871 1.00 0.00 C ATOM 100 C ARG A 8 9.241 -1.708 -0.372 1.00 0.00 C ATOM 101 O ARG A 8 9.263 -2.775 -0.933 1.00 0.00 O ATOM 102 CB ARG A 8 11.011 -0.050 0.260 1.00 0.00 C ATOM 103 CG ARG A 8 11.733 1.224 -0.183 1.00 0.00 C ATOM 104 CD ARG A 8 12.708 1.664 0.910 1.00 0.00 C ATOM 105 NE ARG A 8 11.958 1.894 2.181 1.00 0.00 N ATOM 106 CZ ARG A 8 12.596 2.005 3.317 1.00 0.00 C ATOM 107 NH1 ARG A 8 13.899 1.918 3.351 1.00 0.00 N ATOM 108 NH2 ARG A 8 11.929 2.204 4.422 1.00 0.00 N ATOM 0 H ARG A 8 9.226 1.397 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 8 10.720 -0.870 -1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.422 0.146 1.156 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.737 -0.821 0.518 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.271 1.045 -1.114 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.009 2.015 -0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.473 0.902 1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.222 2.576 0.608 1.00 0.00 H new ATOM 0 HE ARG A 8 10.941 1.965 2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.422 1.763 2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.393 2.005 4.239 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.912 2.273 4.398 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.425 2.291 5.309 1.00 0.00 H new ATOM 122 N LEU A 9 8.479 -1.510 0.677 1.00 0.00 N ATOM 123 CA LEU A 9 7.609 -2.609 1.214 1.00 0.00 C ATOM 124 C LEU A 9 6.770 -3.227 0.083 1.00 0.00 C ATOM 125 O LEU A 9 6.778 -4.424 -0.120 1.00 0.00 O ATOM 126 CB LEU A 9 6.683 -2.009 2.315 1.00 0.00 C ATOM 127 CG LEU A 9 6.398 -3.041 3.441 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.526 -3.046 4.486 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.060 -2.726 4.137 1.00 0.00 C ATOM 0 H LEU A 9 8.421 -0.629 1.189 1.00 0.00 H new ATOM 0 HA LEU A 9 8.227 -3.399 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.151 -1.122 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.743 -1.689 1.867 1.00 0.00 H new ATOM 0 HG LEU A 9 6.343 -4.026 2.978 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.300 -3.777 5.262 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.468 -3.308 4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.611 -2.056 4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.877 -3.459 4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.103 -1.729 4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.252 -2.767 3.407 1.00 0.00 H new ATOM 141 N LEU A 10 6.044 -2.426 -0.652 1.00 0.00 N ATOM 142 CA LEU A 10 5.206 -2.980 -1.761 1.00 0.00 C ATOM 143 C LEU A 10 6.084 -3.875 -2.655 1.00 0.00 C ATOM 144 O LEU A 10 5.756 -5.012 -2.931 1.00 0.00 O ATOM 145 CB LEU A 10 4.618 -1.797 -2.574 1.00 0.00 C ATOM 146 CG LEU A 10 3.312 -2.180 -3.324 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.488 -3.494 -4.094 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.121 -2.304 -2.348 1.00 0.00 C ATOM 0 H LEU A 10 5.994 -1.414 -0.534 1.00 0.00 H new ATOM 0 HA LEU A 10 4.388 -3.581 -1.365 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.416 -0.963 -1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.359 -1.452 -3.295 1.00 0.00 H new ATOM 0 HG LEU A 10 3.099 -1.380 -4.033 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.560 -3.740 -4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.291 -3.384 -4.823 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.738 -4.294 -3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.222 -2.573 -2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.335 -3.076 -1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.964 -1.351 -1.843 1.00 0.00 H new ATOM 160 N ALA A 11 7.204 -3.369 -3.097 1.00 0.00 N ATOM 161 CA ALA A 11 8.108 -4.184 -3.961 1.00 0.00 C ATOM 162 C ALA A 11 8.789 -5.266 -3.120 1.00 0.00 C ATOM 163 O ALA A 11 9.195 -6.292 -3.627 1.00 0.00 O ATOM 164 CB ALA A 11 9.172 -3.277 -4.583 1.00 0.00 C ATOM 0 H ALA A 11 7.533 -2.424 -2.897 1.00 0.00 H new ATOM 0 HA ALA A 11 7.523 -4.656 -4.751 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.833 -3.871 -5.214 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.688 -2.509 -5.186 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.754 -2.804 -3.792 1.00 0.00 H new ATOM 170 N GLU A 12 8.915 -5.049 -1.838 1.00 0.00 N ATOM 171 CA GLU A 12 9.564 -6.071 -0.973 1.00 0.00 C ATOM 172 C GLU A 12 8.725 -7.354 -1.043 1.00 0.00 C ATOM 173 O GLU A 12 9.150 -8.361 -1.571 1.00 0.00 O ATOM 174 CB GLU A 12 9.615 -5.574 0.480 1.00 0.00 C ATOM 175 CG GLU A 12 10.529 -6.484 1.307 1.00 0.00 C ATOM 176 CD GLU A 12 10.574 -5.983 2.751 1.00 0.00 C ATOM 177 OE1 GLU A 12 10.725 -4.787 2.940 1.00 0.00 O ATOM 178 OE2 GLU A 12 10.458 -6.805 3.646 1.00 0.00 O ATOM 0 H GLU A 12 8.596 -4.209 -1.355 1.00 0.00 H new ATOM 0 HA GLU A 12 10.582 -6.258 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.983 -4.548 0.511 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.612 -5.566 0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.162 -7.510 1.278 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.533 -6.493 0.882 1.00 0.00 H new ATOM 185 N HIS A 13 7.525 -7.317 -0.505 1.00 0.00 N ATOM 186 CA HIS A 13 6.647 -8.515 -0.530 1.00 0.00 C ATOM 187 C HIS A 13 6.390 -8.982 -1.979 1.00 0.00 C ATOM 188 O HIS A 13 6.325 -10.164 -2.238 1.00 0.00 O ATOM 189 CB HIS A 13 5.339 -8.137 0.148 1.00 0.00 C ATOM 190 CG HIS A 13 5.639 -7.574 1.508 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.192 -8.336 2.526 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.480 -6.316 2.030 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.341 -7.531 3.596 1.00 0.00 C ATOM 194 NE2 HIS A 13 5.919 -6.299 3.347 1.00 0.00 N ATOM 0 H HIS A 13 7.122 -6.499 -0.049 1.00 0.00 H new ATOM 0 HA HIS A 13 7.126 -9.343 -0.007 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.801 -7.404 -0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.694 -9.011 0.236 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.440 -9.324 2.474 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.075 -5.468 1.498 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.754 -7.850 4.541 1.00 0.00 H new ATOM 202 N ASN A 14 6.260 -8.065 -2.919 1.00 0.00 N ATOM 203 CA ASN A 14 6.030 -8.430 -4.363 1.00 0.00 C ATOM 204 C ASN A 14 4.556 -8.807 -4.629 1.00 0.00 C ATOM 205 O ASN A 14 4.233 -9.960 -4.841 1.00 0.00 O ATOM 206 CB ASN A 14 6.959 -9.592 -4.797 1.00 0.00 C ATOM 207 CG ASN A 14 8.328 -9.436 -4.131 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.627 -10.112 -3.167 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.177 -8.570 -4.610 1.00 0.00 N ATOM 0 H ASN A 14 6.305 -7.061 -2.742 1.00 0.00 H new ATOM 0 HA ASN A 14 6.267 -7.547 -4.957 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.516 -10.548 -4.519 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.070 -9.596 -5.881 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.093 -8.460 -4.175 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.925 -8.003 -5.419 1.00 0.00 H new ATOM 216 N LEU A 15 3.665 -7.835 -4.653 1.00 0.00 N ATOM 217 CA LEU A 15 2.210 -8.110 -4.947 1.00 0.00 C ATOM 218 C LEU A 15 1.689 -7.026 -5.895 1.00 0.00 C ATOM 219 O LEU A 15 2.076 -5.878 -5.811 1.00 0.00 O ATOM 220 CB LEU A 15 1.382 -8.066 -3.647 1.00 0.00 C ATOM 221 CG LEU A 15 1.685 -9.304 -2.756 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.422 -8.966 -1.284 1.00 0.00 C ATOM 223 CD2 LEU A 15 0.786 -10.489 -3.153 1.00 0.00 C ATOM 0 H LEU A 15 3.884 -6.854 -4.480 1.00 0.00 H new ATOM 0 HA LEU A 15 2.117 -9.098 -5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.609 -7.153 -3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.319 -8.037 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 15 2.731 -9.576 -2.898 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.637 -9.838 -0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.064 -8.139 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.378 -8.680 -1.157 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.012 -11.346 -2.519 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.260 -10.210 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.968 -10.751 -4.195 1.00 0.00 H new ATOM 235 N ASP A 16 0.803 -7.378 -6.787 1.00 0.00 N ATOM 236 CA ASP A 16 0.248 -6.363 -7.725 1.00 0.00 C ATOM 237 C ASP A 16 -0.673 -5.422 -6.945 1.00 0.00 C ATOM 238 O ASP A 16 -1.740 -5.807 -6.506 1.00 0.00 O ATOM 239 CB ASP A 16 -0.549 -7.066 -8.828 1.00 0.00 C ATOM 240 CG ASP A 16 -1.669 -7.897 -8.200 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.417 -8.522 -7.183 1.00 0.00 O ATOM 242 OD2 ASP A 16 -2.759 -7.896 -8.748 1.00 0.00 O ATOM 0 H ASP A 16 0.440 -8.324 -6.906 1.00 0.00 H new ATOM 0 HA ASP A 16 1.059 -5.794 -8.179 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.969 -6.330 -9.513 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.109 -7.708 -9.414 1.00 0.00 H new ATOM 247 N ALA A 17 -0.264 -4.195 -6.753 1.00 0.00 N ATOM 248 CA ALA A 17 -1.105 -3.224 -5.984 1.00 0.00 C ATOM 249 C ALA A 17 -2.564 -3.250 -6.473 1.00 0.00 C ATOM 250 O ALA A 17 -3.446 -2.714 -5.832 1.00 0.00 O ATOM 251 CB ALA A 17 -0.536 -1.815 -6.162 1.00 0.00 C ATOM 0 H ALA A 17 0.620 -3.820 -7.097 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.089 -3.508 -4.932 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.145 -1.104 -5.604 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.488 -1.786 -5.790 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.545 -1.550 -7.219 1.00 0.00 H new ATOM 257 N SER A 18 -2.828 -3.864 -7.599 1.00 0.00 N ATOM 258 CA SER A 18 -4.228 -3.915 -8.116 1.00 0.00 C ATOM 259 C SER A 18 -5.041 -4.939 -7.319 1.00 0.00 C ATOM 260 O SER A 18 -6.248 -4.838 -7.216 1.00 0.00 O ATOM 261 CB SER A 18 -4.207 -4.323 -9.589 1.00 0.00 C ATOM 262 OG SER A 18 -5.542 -4.419 -10.070 1.00 0.00 O ATOM 0 H SER A 18 -2.134 -4.332 -8.182 1.00 0.00 H new ATOM 0 HA SER A 18 -4.686 -2.932 -8.010 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.650 -3.591 -10.173 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.697 -5.279 -9.706 1.00 0.00 H new ATOM 0 HG SER A 18 -5.531 -4.679 -11.015 1.00 0.00 H new ATOM 268 N ALA A 19 -4.395 -5.930 -6.760 1.00 0.00 N ATOM 269 CA ALA A 19 -5.140 -6.964 -5.978 1.00 0.00 C ATOM 270 C ALA A 19 -5.579 -6.383 -4.639 1.00 0.00 C ATOM 271 O ALA A 19 -6.128 -7.073 -3.803 1.00 0.00 O ATOM 272 CB ALA A 19 -4.234 -8.174 -5.735 1.00 0.00 C ATOM 0 H ALA A 19 -3.386 -6.068 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.020 -7.274 -6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.778 -8.927 -5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.926 -8.596 -6.692 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.352 -7.862 -5.175 1.00 0.00 H new ATOM 278 N ILE A 20 -5.342 -5.114 -4.444 1.00 0.00 N ATOM 279 CA ILE A 20 -5.730 -4.424 -3.164 1.00 0.00 C ATOM 280 C ILE A 20 -6.785 -3.353 -3.467 1.00 0.00 C ATOM 281 O ILE A 20 -6.891 -2.869 -4.576 1.00 0.00 O ATOM 282 CB ILE A 20 -4.487 -3.762 -2.546 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.354 -4.801 -2.359 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.849 -3.146 -1.197 1.00 0.00 C ATOM 285 CD1 ILE A 20 -3.840 -6.033 -1.578 1.00 0.00 C ATOM 0 H ILE A 20 -4.887 -4.509 -5.127 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.140 -5.151 -2.463 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.136 -2.981 -3.220 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.980 -5.112 -3.334 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.520 -4.340 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.966 -2.678 -0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.626 -2.395 -1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.214 -3.925 -0.527 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.018 -6.740 -1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.190 -5.725 -0.593 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.657 -6.509 -2.121 1.00 0.00 H new ATOM 297 N LYS A 21 -7.574 -2.994 -2.478 1.00 0.00 N ATOM 298 CA LYS A 21 -8.653 -1.965 -2.659 1.00 0.00 C ATOM 299 C LYS A 21 -8.244 -0.660 -1.962 1.00 0.00 C ATOM 300 O LYS A 21 -8.451 -0.489 -0.777 1.00 0.00 O ATOM 301 CB LYS A 21 -9.962 -2.497 -2.024 1.00 0.00 C ATOM 302 CG LYS A 21 -9.675 -3.209 -0.665 1.00 0.00 C ATOM 303 CD LYS A 21 -9.522 -4.728 -0.863 1.00 0.00 C ATOM 304 CE LYS A 21 -9.178 -5.383 0.476 1.00 0.00 C ATOM 305 NZ LYS A 21 -10.267 -5.111 1.457 1.00 0.00 N ATOM 0 H LYS A 21 -7.514 -3.378 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.804 -1.773 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.656 -1.671 -1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.446 -3.194 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.766 -2.803 -0.222 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.487 -3.009 0.034 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.446 -5.149 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.739 -4.934 -1.593 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.052 -6.458 0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.231 -4.994 0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.209 -5.795 2.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.163 -4.147 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.190 -5.201 0.985 1.00 0.00 H new ATOM 319 N GLY A 22 -7.677 0.264 -2.687 1.00 0.00 N ATOM 320 CA GLY A 22 -7.273 1.557 -2.057 1.00 0.00 C ATOM 321 C GLY A 22 -8.487 2.232 -1.458 1.00 0.00 C ATOM 322 O GLY A 22 -9.309 2.804 -2.143 1.00 0.00 O ATOM 0 H GLY A 22 -7.476 0.183 -3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.526 1.378 -1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.813 2.207 -2.801 1.00 0.00 H new ATOM 326 N THR A 23 -8.606 2.156 -0.171 1.00 0.00 N ATOM 327 CA THR A 23 -9.762 2.769 0.521 1.00 0.00 C ATOM 328 C THR A 23 -9.504 4.269 0.737 1.00 0.00 C ATOM 329 O THR A 23 -10.057 4.888 1.626 1.00 0.00 O ATOM 330 CB THR A 23 -9.937 2.014 1.850 1.00 0.00 C ATOM 331 OG1 THR A 23 -11.275 2.158 2.304 1.00 0.00 O ATOM 332 CG2 THR A 23 -8.964 2.525 2.935 1.00 0.00 C ATOM 0 H THR A 23 -7.940 1.687 0.442 1.00 0.00 H new ATOM 0 HA THR A 23 -10.677 2.691 -0.067 1.00 0.00 H new ATOM 0 HB THR A 23 -9.711 0.963 1.670 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.387 1.676 3.150 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.121 1.965 3.857 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.937 2.387 2.597 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.146 3.584 3.118 1.00 0.00 H new ATOM 340 N GLY A 24 -8.659 4.854 -0.070 1.00 0.00 N ATOM 341 CA GLY A 24 -8.341 6.298 0.081 1.00 0.00 C ATOM 342 C GLY A 24 -9.503 7.168 -0.413 1.00 0.00 C ATOM 343 O GLY A 24 -10.400 7.510 0.331 1.00 0.00 O ATOM 0 H GLY A 24 -8.172 4.385 -0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.133 6.521 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.438 6.537 -0.481 1.00 0.00 H new ATOM 347 N VAL A 25 -9.470 7.549 -1.666 1.00 0.00 N ATOM 348 CA VAL A 25 -10.561 8.441 -2.239 1.00 0.00 C ATOM 349 C VAL A 25 -10.798 8.051 -3.726 1.00 0.00 C ATOM 350 O VAL A 25 -9.919 8.230 -4.546 1.00 0.00 O ATOM 351 CB VAL A 25 -10.067 9.922 -2.107 1.00 0.00 C ATOM 352 CG1 VAL A 25 -10.807 10.888 -3.057 1.00 0.00 C ATOM 353 CG2 VAL A 25 -10.273 10.417 -0.662 1.00 0.00 C ATOM 0 H VAL A 25 -8.740 7.288 -2.328 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.506 8.325 -1.708 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.011 9.920 -2.378 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.422 11.899 -2.920 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -10.648 10.576 -4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -11.874 10.873 -2.833 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.927 11.447 -0.578 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.332 10.367 -0.408 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.706 9.787 0.023 1.00 0.00 H new ATOM 363 N GLY A 26 -11.960 7.504 -4.101 1.00 0.00 N ATOM 364 CA GLY A 26 -12.155 7.118 -5.532 1.00 0.00 C ATOM 365 C GLY A 26 -11.199 5.971 -5.861 1.00 0.00 C ATOM 366 O GLY A 26 -10.843 5.754 -7.002 1.00 0.00 O ATOM 0 H GLY A 26 -12.750 7.320 -3.483 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.187 6.812 -5.704 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.962 7.970 -6.184 1.00 0.00 H new ATOM 370 N GLY A 27 -10.786 5.225 -4.862 1.00 0.00 N ATOM 371 CA GLY A 27 -9.859 4.077 -5.101 1.00 0.00 C ATOM 372 C GLY A 27 -8.392 4.525 -5.016 1.00 0.00 C ATOM 373 O GLY A 27 -7.522 3.904 -5.594 1.00 0.00 O ATOM 0 H GLY A 27 -11.054 5.365 -3.888 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.047 3.295 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.055 3.646 -6.083 1.00 0.00 H new ATOM 377 N ARG A 28 -8.093 5.581 -4.293 1.00 0.00 N ATOM 378 CA ARG A 28 -6.669 6.022 -4.180 1.00 0.00 C ATOM 379 C ARG A 28 -5.947 5.091 -3.206 1.00 0.00 C ATOM 380 O ARG A 28 -6.493 4.687 -2.198 1.00 0.00 O ATOM 381 CB ARG A 28 -6.605 7.464 -3.660 1.00 0.00 C ATOM 382 CG ARG A 28 -5.158 7.966 -3.721 1.00 0.00 C ATOM 383 CD ARG A 28 -5.106 9.440 -3.314 1.00 0.00 C ATOM 384 NE ARG A 28 -5.745 9.608 -1.974 1.00 0.00 N ATOM 385 CZ ARG A 28 -5.579 10.715 -1.296 1.00 0.00 C ATOM 386 NH1 ARG A 28 -4.855 11.684 -1.785 1.00 0.00 N ATOM 387 NH2 ARG A 28 -6.141 10.850 -0.125 1.00 0.00 N ATOM 0 H ARG A 28 -8.768 6.150 -3.782 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.192 5.983 -5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.250 8.107 -4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.974 7.509 -2.635 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.529 7.373 -3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.762 7.843 -4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.072 9.783 -3.282 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.622 10.051 -4.054 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.314 8.856 -1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.415 11.581 -2.700 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.729 12.545 -1.253 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.708 10.094 0.259 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.013 11.712 0.406 1.00 0.00 H new ATOM 401 N LEU A 29 -4.728 4.733 -3.502 1.00 0.00 N ATOM 402 CA LEU A 29 -3.972 3.813 -2.601 1.00 0.00 C ATOM 403 C LEU A 29 -3.506 4.579 -1.358 1.00 0.00 C ATOM 404 O LEU A 29 -3.311 5.778 -1.388 1.00 0.00 O ATOM 405 CB LEU A 29 -2.772 3.254 -3.384 1.00 0.00 C ATOM 406 CG LEU A 29 -1.866 2.365 -2.506 1.00 0.00 C ATOM 407 CD1 LEU A 29 -2.629 1.112 -2.029 1.00 0.00 C ATOM 408 CD2 LEU A 29 -0.653 1.935 -3.341 1.00 0.00 C ATOM 0 H LEU A 29 -4.220 5.038 -4.332 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.605 2.989 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.133 2.675 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.187 4.080 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.549 2.929 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.972 0.499 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.497 1.415 -1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.957 0.535 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.000 1.305 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.991 1.375 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.104 2.818 -3.667 1.00 0.00 H new ATOM 420 N THR A 30 -3.321 3.882 -0.263 1.00 0.00 N ATOM 421 CA THR A 30 -2.866 4.530 1.005 1.00 0.00 C ATOM 422 C THR A 30 -2.039 3.503 1.797 1.00 0.00 C ATOM 423 O THR A 30 -2.214 2.309 1.652 1.00 0.00 O ATOM 424 CB THR A 30 -4.098 4.983 1.816 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.115 3.999 1.705 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.641 6.307 1.263 1.00 0.00 C ATOM 0 H THR A 30 -3.469 2.875 -0.195 1.00 0.00 H new ATOM 0 HA THR A 30 -2.253 5.407 0.796 1.00 0.00 H new ATOM 0 HB THR A 30 -3.804 5.117 2.857 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.974 3.305 2.382 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.510 6.615 1.844 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.869 7.073 1.331 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.930 6.175 0.220 1.00 0.00 H new ATOM 434 N ARG A 31 -1.122 3.959 2.607 1.00 0.00 N ATOM 435 CA ARG A 31 -0.258 3.014 3.383 1.00 0.00 C ATOM 436 C ARG A 31 -1.074 2.290 4.468 1.00 0.00 C ATOM 437 O ARG A 31 -0.679 1.256 4.969 1.00 0.00 O ATOM 438 CB ARG A 31 0.875 3.806 4.045 1.00 0.00 C ATOM 439 CG ARG A 31 1.877 2.841 4.714 1.00 0.00 C ATOM 440 CD ARG A 31 3.141 3.605 5.218 1.00 0.00 C ATOM 441 NE ARG A 31 3.452 3.226 6.641 1.00 0.00 N ATOM 442 CZ ARG A 31 2.585 3.390 7.606 1.00 0.00 C ATOM 443 NH1 ARG A 31 1.437 3.963 7.370 1.00 0.00 N ATOM 444 NH2 ARG A 31 2.878 2.999 8.816 1.00 0.00 N ATOM 0 H ARG A 31 -0.931 4.948 2.767 1.00 0.00 H new ATOM 0 HA ARG A 31 0.148 2.267 2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.387 4.415 3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.465 4.490 4.788 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.396 2.335 5.551 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.174 2.070 4.003 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.993 3.373 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.975 4.680 5.150 1.00 0.00 H new ATOM 0 HE ARG A 31 4.366 2.829 6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.212 4.286 6.429 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.764 4.088 8.127 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.782 2.567 9.007 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.203 3.126 9.570 1.00 0.00 H new ATOM 458 N GLU A 32 -2.191 2.840 4.857 1.00 0.00 N ATOM 459 CA GLU A 32 -3.014 2.214 5.938 1.00 0.00 C ATOM 460 C GLU A 32 -3.595 0.850 5.521 1.00 0.00 C ATOM 461 O GLU A 32 -3.917 0.038 6.366 1.00 0.00 O ATOM 462 CB GLU A 32 -4.165 3.156 6.294 1.00 0.00 C ATOM 463 CG GLU A 32 -3.605 4.524 6.686 1.00 0.00 C ATOM 464 CD GLU A 32 -4.757 5.468 7.035 1.00 0.00 C ATOM 465 OE1 GLU A 32 -5.250 6.125 6.134 1.00 0.00 O ATOM 466 OE2 GLU A 32 -5.126 5.516 8.196 1.00 0.00 O ATOM 0 H GLU A 32 -2.574 3.703 4.471 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.361 2.046 6.795 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.841 3.258 5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.747 2.741 7.117 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.933 4.423 7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.019 4.937 5.865 1.00 0.00 H new ATOM 473 N ASP A 33 -3.744 0.582 4.244 1.00 0.00 N ATOM 474 CA ASP A 33 -4.320 -0.737 3.810 1.00 0.00 C ATOM 475 C ASP A 33 -3.172 -1.725 3.575 1.00 0.00 C ATOM 476 O ASP A 33 -3.099 -2.745 4.231 1.00 0.00 O ATOM 477 CB ASP A 33 -5.120 -0.542 2.515 1.00 0.00 C ATOM 478 CG ASP A 33 -6.092 0.626 2.690 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.635 1.707 3.026 1.00 0.00 O ATOM 480 OD2 ASP A 33 -7.276 0.419 2.486 1.00 0.00 O ATOM 0 H ASP A 33 -3.493 1.215 3.485 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.984 -1.128 4.580 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.444 -0.345 1.683 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.668 -1.452 2.272 1.00 0.00 H new ATOM 485 N VAL A 34 -2.265 -1.431 2.651 1.00 0.00 N ATOM 486 CA VAL A 34 -1.111 -2.355 2.394 1.00 0.00 C ATOM 487 C VAL A 34 -0.533 -2.857 3.733 1.00 0.00 C ATOM 488 O VAL A 34 0.016 -3.933 3.817 1.00 0.00 O ATOM 489 CB VAL A 34 -0.027 -1.605 1.605 1.00 0.00 C ATOM 490 CG1 VAL A 34 1.011 -2.606 1.072 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.681 -0.864 0.427 1.00 0.00 C ATOM 0 H VAL A 34 -2.282 -0.592 2.071 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.454 -3.212 1.815 1.00 0.00 H new ATOM 0 HB VAL A 34 0.470 -0.888 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.779 -2.071 0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.472 -3.132 1.908 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.520 -3.325 0.417 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.084 -0.330 -0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.176 -1.583 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.415 -0.153 0.807 1.00 0.00 H new ATOM 501 N GLU A 35 -0.684 -2.088 4.789 1.00 0.00 N ATOM 502 CA GLU A 35 -0.176 -2.531 6.125 1.00 0.00 C ATOM 503 C GLU A 35 -1.226 -3.461 6.765 1.00 0.00 C ATOM 504 O GLU A 35 -0.898 -4.552 7.181 1.00 0.00 O ATOM 505 CB GLU A 35 0.049 -1.304 7.026 1.00 0.00 C ATOM 506 CG GLU A 35 1.309 -0.551 6.584 1.00 0.00 C ATOM 507 CD GLU A 35 1.575 0.603 7.552 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.709 1.453 7.681 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.641 0.618 8.147 1.00 0.00 O ATOM 0 H GLU A 35 -1.137 -1.174 4.781 1.00 0.00 H new ATOM 0 HA GLU A 35 0.769 -3.061 6.008 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.816 -0.643 6.976 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.150 -1.619 8.065 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.163 -1.228 6.564 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.182 -0.169 5.571 1.00 0.00 H new ATOM 516 N LYS A 36 -2.493 -3.048 6.851 1.00 0.00 N ATOM 517 CA LYS A 36 -3.538 -3.943 7.465 1.00 0.00 C ATOM 518 C LYS A 36 -3.387 -5.372 6.920 1.00 0.00 C ATOM 519 O LYS A 36 -3.589 -6.344 7.621 1.00 0.00 O ATOM 520 CB LYS A 36 -4.930 -3.408 7.115 1.00 0.00 C ATOM 521 CG LYS A 36 -5.993 -4.212 7.868 1.00 0.00 C ATOM 522 CD LYS A 36 -7.369 -3.588 7.628 1.00 0.00 C ATOM 523 CE LYS A 36 -8.430 -4.378 8.397 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.166 -4.269 9.860 1.00 0.00 N ATOM 0 H LYS A 36 -2.833 -2.143 6.525 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.410 -3.958 8.547 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.002 -2.353 7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.099 -3.480 6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.988 -5.248 7.530 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.768 -4.223 8.934 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.369 -2.547 7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.600 -3.590 6.563 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.424 -3.994 8.166 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.414 -5.424 8.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.037 -4.482 10.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.424 -4.946 10.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.852 -3.303 10.085 1.00 0.00 H new ATOM 538 N HIS A 37 -2.996 -5.493 5.681 1.00 0.00 N ATOM 539 CA HIS A 37 -2.782 -6.835 5.079 1.00 0.00 C ATOM 540 C HIS A 37 -1.542 -7.436 5.735 1.00 0.00 C ATOM 541 O HIS A 37 -1.631 -8.313 6.571 1.00 0.00 O ATOM 542 CB HIS A 37 -2.552 -6.675 3.570 1.00 0.00 C ATOM 543 CG HIS A 37 -2.358 -8.022 2.929 1.00 0.00 C ATOM 544 ND1 HIS A 37 -2.433 -9.203 3.651 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.089 -8.393 1.631 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.214 -10.217 2.794 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.000 -9.779 1.550 1.00 0.00 N ATOM 0 H HIS A 37 -2.814 -4.709 5.055 1.00 0.00 H new ATOM 0 HA HIS A 37 -3.645 -7.482 5.235 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.404 -6.168 3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.677 -6.050 3.392 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.966 -7.712 0.802 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.212 -11.259 3.077 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -1.812 -10.340 0.719 1.00 0.00 H new ATOM 555 N LEU A 38 -0.383 -6.951 5.379 1.00 0.00 N ATOM 556 CA LEU A 38 0.867 -7.481 6.012 1.00 0.00 C ATOM 557 C LEU A 38 0.849 -7.088 7.512 1.00 0.00 C ATOM 558 O LEU A 38 0.090 -7.653 8.274 1.00 0.00 O ATOM 559 CB LEU A 38 2.114 -6.881 5.334 1.00 0.00 C ATOM 560 CG LEU A 38 2.312 -7.449 3.905 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.560 -8.977 3.939 1.00 0.00 C ATOM 562 CD2 LEU A 38 1.090 -7.113 3.027 1.00 0.00 C ATOM 0 H LEU A 38 -0.244 -6.217 4.684 1.00 0.00 H new ATOM 0 HA LEU A 38 0.907 -8.564 5.898 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.017 -5.796 5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.996 -7.095 5.937 1.00 0.00 H new ATOM 0 HG LEU A 38 3.195 -6.981 3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.695 -9.346 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.456 -9.187 4.524 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.704 -9.474 4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.240 -7.517 2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.195 -7.553 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 38 0.971 -6.031 2.968 1.00 0.00 H new ATOM 574 N ALA A 39 1.660 -6.122 7.966 1.00 0.00 N ATOM 575 CA ALA A 39 1.622 -5.744 9.412 1.00 0.00 C ATOM 576 C ALA A 39 1.730 -7.000 10.288 1.00 0.00 C ATOM 577 O ALA A 39 1.159 -7.075 11.357 1.00 0.00 O ATOM 578 CB ALA A 39 0.306 -5.012 9.712 1.00 0.00 C ATOM 0 H ALA A 39 2.326 -5.601 7.395 1.00 0.00 H new ATOM 0 HA ALA A 39 2.463 -5.087 9.634 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.276 -4.735 10.766 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.242 -4.113 9.099 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.535 -5.667 9.485 1.00 0.00 H new