USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 GLN : amide:sc= -1.39 K(o=-9.6,f=-8.8!) USER MOD Set 1.2: A 49 HIS : no HD1:sc= -8.24! C(o=-9.6!,f=-8.8!) USER MOD Set 2.1: A 12 CYS SG : rot 80:sc= -9.76! USER MOD Set 2.2: A 16 GLN : amide:sc= -6.84! C(o=-17!,f=-20!) USER MOD Set 2.3: A 24 GLN : amide:sc= -0.392 K(o=-17,f=-19!) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 6 ASN : amide:sc= -1.91! K(o=-1.9!,f=-0.053) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -165:sc= -8.84! (180deg=-9.18!) USER MOD Single : A 11 GLN : amide:sc= -0.0738 K(o=-0.074,f=-1.4!) USER MOD Single : A 17 THR OG1 : rot 135:sc= 1.47 USER MOD Single : A 19 HIS : no HD1:sc= -0.0548 X(o=-0.055,f=0) USER MOD Single : A 37 ASN : amide:sc= -11! C(o=-11!,f=-11!) USER MOD Single : A 38 GLN : amide:sc= -2.64! C(o=-2.6!,f=-5.7!) USER MOD Single : A 45 GLN : amide:sc= -0.749 K(o=-0.75,f=-4.5!) USER MOD Single : A 48 GLN : amide:sc= -0.184 K(o=-0.18,f=-0.87) USER MOD Single : A 52 GLN : amide:sc= -0.725 K(o=-0.73,f=-1.9!) USER MOD Single : A 56 GLN : amide:sc= -13.2! C(o=-13!,f=-24!) USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -11.789 3.412 -1.502 1.00 0.00 N ATOM 21 CA GLN A 2 -11.027 4.585 -1.970 1.00 0.00 C ATOM 22 C GLN A 2 -9.760 4.679 -1.169 1.00 0.00 C ATOM 23 O GLN A 2 -9.690 4.245 -0.039 1.00 0.00 O ATOM 24 CB GLN A 2 -11.915 5.772 -1.704 1.00 0.00 C ATOM 25 CG GLN A 2 -11.101 7.060 -1.814 1.00 0.00 C ATOM 26 CD GLN A 2 -12.026 8.258 -1.595 1.00 0.00 C ATOM 27 OE1 GLN A 2 -13.036 8.142 -0.930 1.00 0.00 O ATOM 28 NE2 GLN A 2 -11.726 9.411 -2.129 1.00 0.00 N ATOM 0 HA GLN A 2 -10.757 4.528 -3.025 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.739 5.789 -2.418 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.356 5.693 -0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -10.301 7.063 -1.074 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.629 7.124 -2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.878 9.509 -2.687 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.339 10.214 -1.988 1.00 0.00 H new ATOM 37 N ILE A 3 -8.729 5.167 -1.759 1.00 0.00 N ATOM 38 CA ILE A 3 -7.466 5.196 -1.032 1.00 0.00 C ATOM 39 C ILE A 3 -6.635 6.394 -1.429 1.00 0.00 C ATOM 40 O ILE A 3 -6.945 7.116 -2.356 1.00 0.00 O ATOM 41 CB ILE A 3 -6.782 3.901 -1.471 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.947 4.144 -2.743 1.00 0.00 C ATOM 43 CG2 ILE A 3 -7.846 2.830 -1.762 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.024 2.930 -3.691 1.00 0.00 C ATOM 0 H ILE A 3 -8.709 5.544 -2.707 1.00 0.00 H new ATOM 0 HA ILE A 3 -7.601 5.272 0.047 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.125 3.562 -0.670 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.309 5.035 -3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.909 4.333 -2.471 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.357 1.907 -2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -8.431 2.644 -0.861 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.505 3.179 -2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.427 3.125 -4.582 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.639 2.046 -3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -7.061 2.759 -3.980 1.00 0.00 H new ATOM 56 N LEU A 4 -5.541 6.563 -0.774 1.00 0.00 N ATOM 57 CA LEU A 4 -4.648 7.652 -1.155 1.00 0.00 C ATOM 58 C LEU A 4 -3.284 7.047 -1.442 1.00 0.00 C ATOM 59 O LEU A 4 -2.579 6.620 -0.550 1.00 0.00 O ATOM 60 CB LEU A 4 -4.597 8.598 0.042 1.00 0.00 C ATOM 61 CG LEU A 4 -3.707 9.787 -0.315 1.00 0.00 C ATOM 62 CD1 LEU A 4 -2.263 9.334 -0.223 1.00 0.00 C ATOM 63 CD2 LEU A 4 -4.017 10.242 -1.740 1.00 0.00 C ATOM 0 H LEU A 4 -5.229 5.990 0.010 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.978 8.195 -2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.600 8.939 0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.204 8.080 0.917 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.885 10.619 0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.604 10.165 -0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.052 8.996 0.792 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.094 8.514 -0.921 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.383 11.091 -1.997 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.826 9.423 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.064 10.538 -1.808 1.00 0.00 H new ATOM 75 N PHE A 5 -2.909 6.994 -2.681 1.00 0.00 N ATOM 76 CA PHE A 5 -1.595 6.402 -3.016 1.00 0.00 C ATOM 77 C PHE A 5 -0.603 7.528 -3.307 1.00 0.00 C ATOM 78 O PHE A 5 -0.608 8.117 -4.367 1.00 0.00 O ATOM 79 CB PHE A 5 -1.879 5.545 -4.256 1.00 0.00 C ATOM 80 CG PHE A 5 -0.599 5.208 -4.981 1.00 0.00 C ATOM 81 CD1 PHE A 5 -0.097 6.077 -5.959 1.00 0.00 C ATOM 82 CD2 PHE A 5 0.076 4.016 -4.692 1.00 0.00 C ATOM 83 CE1 PHE A 5 1.082 5.755 -6.643 1.00 0.00 C ATOM 84 CE2 PHE A 5 1.252 3.694 -5.376 1.00 0.00 C ATOM 85 CZ PHE A 5 1.755 4.562 -6.351 1.00 0.00 C ATOM 0 H PHE A 5 -3.453 7.334 -3.474 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.156 5.804 -2.217 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.387 4.627 -3.960 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.552 6.080 -4.927 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.619 6.995 -6.185 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.312 3.345 -3.940 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.472 6.426 -7.395 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.772 2.775 -5.152 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.663 4.312 -6.879 1.00 0.00 H new ATOM 95 N ASN A 6 0.236 7.849 -2.365 1.00 0.00 N ATOM 96 CA ASN A 6 1.199 8.960 -2.583 1.00 0.00 C ATOM 97 C ASN A 6 0.435 10.242 -2.873 1.00 0.00 C ATOM 98 O ASN A 6 0.581 10.870 -3.902 1.00 0.00 O ATOM 99 CB ASN A 6 2.069 8.548 -3.767 1.00 0.00 C ATOM 100 CG ASN A 6 3.332 9.415 -3.808 1.00 0.00 C ATOM 101 OD1 ASN A 6 4.238 9.150 -4.572 1.00 0.00 O ATOM 102 ND2 ASN A 6 3.435 10.453 -3.019 1.00 0.00 N ATOM 0 H ASN A 6 0.296 7.391 -1.456 1.00 0.00 H new ATOM 0 HA ASN A 6 1.819 9.146 -1.706 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.341 7.496 -3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.510 8.658 -4.697 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.273 11.034 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.678 10.681 -2.375 1.00 0.00 H new ATOM 109 N ASP A 7 -0.381 10.608 -1.946 1.00 0.00 N ATOM 110 CA ASP A 7 -1.208 11.837 -2.077 1.00 0.00 C ATOM 111 C ASP A 7 -2.069 11.756 -3.339 1.00 0.00 C ATOM 112 O ASP A 7 -2.574 12.748 -3.827 1.00 0.00 O ATOM 113 CB ASP A 7 -0.240 13.013 -2.145 1.00 0.00 C ATOM 114 CG ASP A 7 1.070 12.677 -1.420 1.00 0.00 C ATOM 115 OD1 ASP A 7 1.001 12.051 -0.374 1.00 0.00 O ATOM 116 OD2 ASP A 7 2.116 13.047 -1.925 1.00 0.00 O ATOM 0 H ASP A 7 -0.519 10.097 -1.074 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.887 11.954 -1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.033 13.260 -3.186 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.697 13.893 -1.693 1.00 0.00 H new ATOM 121 N GLN A 8 -2.276 10.571 -3.843 1.00 0.00 N ATOM 122 CA GLN A 8 -3.149 10.410 -5.047 1.00 0.00 C ATOM 123 C GLN A 8 -4.412 9.664 -4.625 1.00 0.00 C ATOM 124 O GLN A 8 -4.343 8.599 -4.054 1.00 0.00 O ATOM 125 CB GLN A 8 -2.356 9.565 -6.044 1.00 0.00 C ATOM 126 CG GLN A 8 -1.053 10.271 -6.405 1.00 0.00 C ATOM 127 CD GLN A 8 -0.654 9.889 -7.831 1.00 0.00 C ATOM 128 OE1 GLN A 8 0.117 8.971 -8.034 1.00 0.00 O ATOM 129 NE2 GLN A 8 -1.155 10.555 -8.836 1.00 0.00 N ATOM 0 H GLN A 8 -1.880 9.706 -3.476 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.431 11.367 -5.487 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.142 8.586 -5.615 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.949 9.396 -6.943 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.176 11.351 -6.326 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.266 9.988 -5.706 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.802 11.325 -8.666 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.900 10.305 -9.791 1.00 0.00 H new ATOM 138 N ALA A 9 -5.566 10.202 -4.872 1.00 0.00 N ATOM 139 CA ALA A 9 -6.792 9.485 -4.440 1.00 0.00 C ATOM 140 C ALA A 9 -7.118 8.340 -5.402 1.00 0.00 C ATOM 141 O ALA A 9 -6.836 8.397 -6.583 1.00 0.00 O ATOM 142 CB ALA A 9 -7.892 10.536 -4.435 1.00 0.00 C ATOM 0 H ALA A 9 -5.715 11.093 -5.346 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.674 9.028 -3.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.831 10.078 -4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.630 11.334 -3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.004 10.950 -5.437 1.00 0.00 H new ATOM 148 N MET A 10 -7.681 7.285 -4.884 1.00 0.00 N ATOM 149 CA MET A 10 -8.002 6.094 -5.740 1.00 0.00 C ATOM 150 C MET A 10 -9.315 5.432 -5.344 1.00 0.00 C ATOM 151 O MET A 10 -9.978 5.823 -4.405 1.00 0.00 O ATOM 152 CB MET A 10 -6.926 5.086 -5.406 1.00 0.00 C ATOM 153 CG MET A 10 -6.508 4.306 -6.640 1.00 0.00 C ATOM 154 SD MET A 10 -5.135 5.155 -7.461 1.00 0.00 S ATOM 155 CE MET A 10 -3.812 4.532 -6.392 1.00 0.00 C ATOM 0 H MET A 10 -7.936 7.190 -3.901 1.00 0.00 H new ATOM 0 HA MET A 10 -8.065 6.400 -6.784 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.061 5.598 -4.985 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.291 4.398 -4.643 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.209 3.296 -6.360 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.351 4.210 -7.325 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.912 5.128 -6.543 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.123 4.602 -5.350 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.604 3.491 -6.639 1.00 0.00 H new ATOM 165 N GLN A 11 -9.641 4.367 -6.027 1.00 0.00 N ATOM 166 CA GLN A 11 -10.846 3.574 -5.678 1.00 0.00 C ATOM 167 C GLN A 11 -10.590 2.123 -6.059 1.00 0.00 C ATOM 168 O GLN A 11 -10.315 1.791 -7.195 1.00 0.00 O ATOM 169 CB GLN A 11 -12.043 4.107 -6.455 1.00 0.00 C ATOM 170 CG GLN A 11 -11.794 5.537 -6.955 1.00 0.00 C ATOM 171 CD GLN A 11 -13.124 6.217 -7.286 1.00 0.00 C ATOM 172 OE1 GLN A 11 -14.111 6.008 -6.608 1.00 0.00 O ATOM 173 NE2 GLN A 11 -13.190 7.036 -8.302 1.00 0.00 N ATOM 0 H GLN A 11 -9.112 4.011 -6.823 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.054 3.648 -4.611 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.248 3.454 -7.303 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -12.928 4.091 -5.819 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -11.263 6.109 -6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -11.157 5.516 -7.840 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.361 7.211 -8.871 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.070 7.500 -8.526 1.00 0.00 H new ATOM 182 N CYS A 12 -10.653 1.275 -5.097 1.00 0.00 N ATOM 183 CA CYS A 12 -10.390 -0.182 -5.338 1.00 0.00 C ATOM 184 C CYS A 12 -11.072 -1.075 -4.294 1.00 0.00 C ATOM 185 O CYS A 12 -12.032 -0.695 -3.658 1.00 0.00 O ATOM 186 CB CYS A 12 -8.871 -0.313 -5.272 1.00 0.00 C ATOM 187 SG CYS A 12 -8.271 0.458 -3.759 1.00 0.00 S ATOM 0 H CYS A 12 -10.878 1.515 -4.132 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.796 -0.510 -6.295 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.584 -1.364 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.416 0.162 -6.141 1.00 0.00 H new ATOM 0 HG CYS A 12 -8.444 -0.355 -2.760 1.00 0.00 H new ATOM 193 N ALA A 13 -10.608 -2.288 -4.178 1.00 0.00 N ATOM 194 CA ALA A 13 -11.234 -3.268 -3.248 1.00 0.00 C ATOM 195 C ALA A 13 -11.021 -2.955 -1.773 1.00 0.00 C ATOM 196 O ALA A 13 -9.956 -3.155 -1.226 1.00 0.00 O ATOM 197 CB ALA A 13 -10.567 -4.597 -3.587 1.00 0.00 C ATOM 0 H ALA A 13 -9.807 -2.647 -4.698 1.00 0.00 H new ATOM 0 HA ALA A 13 -12.316 -3.260 -3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -10.971 -5.381 -2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.761 -4.846 -4.630 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.492 -4.516 -3.428 1.00 0.00 H new ATOM 203 N ALA A 14 -12.053 -2.509 -1.118 1.00 0.00 N ATOM 204 CA ALA A 14 -11.952 -2.230 0.339 1.00 0.00 C ATOM 205 C ALA A 14 -11.812 -3.547 1.100 1.00 0.00 C ATOM 206 O ALA A 14 -12.361 -4.561 0.717 1.00 0.00 O ATOM 207 CB ALA A 14 -13.259 -1.544 0.709 1.00 0.00 C ATOM 0 H ALA A 14 -12.967 -2.325 -1.531 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.089 -1.611 0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.257 -1.307 1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.363 -0.625 0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -14.094 -2.208 0.487 1.00 0.00 H new ATOM 213 N GLY A 15 -11.071 -3.540 2.164 1.00 0.00 N ATOM 214 CA GLY A 15 -10.876 -4.783 2.941 1.00 0.00 C ATOM 215 C GLY A 15 -9.750 -5.590 2.299 1.00 0.00 C ATOM 216 O GLY A 15 -9.361 -6.634 2.782 1.00 0.00 O ATOM 0 H GLY A 15 -10.589 -2.720 2.531 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.629 -4.547 3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.797 -5.366 2.958 1.00 0.00 H new ATOM 220 N GLN A 16 -9.217 -5.102 1.211 1.00 0.00 N ATOM 221 CA GLN A 16 -8.111 -5.821 0.532 1.00 0.00 C ATOM 222 C GLN A 16 -6.767 -5.323 1.090 1.00 0.00 C ATOM 223 O GLN A 16 -6.506 -4.137 1.106 1.00 0.00 O ATOM 224 CB GLN A 16 -8.297 -5.468 -0.949 1.00 0.00 C ATOM 225 CG GLN A 16 -7.304 -4.388 -1.394 1.00 0.00 C ATOM 226 CD GLN A 16 -7.345 -4.261 -2.914 1.00 0.00 C ATOM 227 OE1 GLN A 16 -7.095 -5.216 -3.621 1.00 0.00 O ATOM 228 NE2 GLN A 16 -7.657 -3.115 -3.451 1.00 0.00 N ATOM 0 H GLN A 16 -9.505 -4.231 0.764 1.00 0.00 H new ATOM 0 HA GLN A 16 -8.118 -6.900 0.683 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.162 -6.362 -1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -9.316 -5.119 -1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.555 -3.434 -0.931 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.297 -4.646 -1.066 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.867 -2.313 -2.856 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -7.691 -3.020 -4.466 1.00 0.00 H new ATOM 237 N THR A 17 -5.923 -6.195 1.571 1.00 0.00 N ATOM 238 CA THR A 17 -4.631 -5.713 2.141 1.00 0.00 C ATOM 239 C THR A 17 -3.878 -4.838 1.154 1.00 0.00 C ATOM 240 O THR A 17 -4.395 -4.370 0.162 1.00 0.00 O ATOM 241 CB THR A 17 -3.736 -6.929 2.393 1.00 0.00 C ATOM 242 OG1 THR A 17 -3.069 -7.275 1.186 1.00 0.00 O ATOM 243 CG2 THR A 17 -4.537 -8.134 2.848 1.00 0.00 C ATOM 0 H THR A 17 -6.067 -7.204 1.595 1.00 0.00 H new ATOM 0 HA THR A 17 -4.855 -5.148 3.046 1.00 0.00 H new ATOM 0 HB THR A 17 -3.028 -6.661 3.178 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.125 -7.458 1.375 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.865 -8.975 3.016 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.058 -7.895 3.775 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.264 -8.398 2.080 1.00 0.00 H new ATOM 251 N VAL A 18 -2.619 -4.683 1.435 1.00 0.00 N ATOM 252 CA VAL A 18 -1.693 -3.916 0.569 1.00 0.00 C ATOM 253 C VAL A 18 -1.318 -4.780 -0.594 1.00 0.00 C ATOM 254 O VAL A 18 -1.531 -4.448 -1.739 1.00 0.00 O ATOM 255 CB VAL A 18 -0.490 -3.784 1.422 1.00 0.00 C ATOM 256 CG1 VAL A 18 0.581 -3.009 0.687 1.00 0.00 C ATOM 257 CG2 VAL A 18 -0.882 -3.113 2.719 1.00 0.00 C ATOM 0 H VAL A 18 -2.177 -5.075 2.267 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.104 -2.973 0.209 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.078 -4.766 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.463 -2.916 1.321 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.847 -3.536 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 18 0.206 -2.016 0.439 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.003 -3.010 3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.294 -2.126 2.508 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.631 -3.718 3.230 1.00 0.00 H new ATOM 267 N HIS A 19 -0.819 -5.957 -0.289 1.00 0.00 N ATOM 268 CA HIS A 19 -0.506 -6.903 -1.365 1.00 0.00 C ATOM 269 C HIS A 19 -1.749 -6.937 -2.222 1.00 0.00 C ATOM 270 O HIS A 19 -1.717 -7.136 -3.421 1.00 0.00 O ATOM 271 CB HIS A 19 -0.317 -8.234 -0.641 1.00 0.00 C ATOM 272 CG HIS A 19 0.137 -9.289 -1.614 1.00 0.00 C ATOM 273 ND1 HIS A 19 0.228 -10.627 -1.263 1.00 0.00 N ATOM 274 CD2 HIS A 19 0.523 -9.221 -2.930 1.00 0.00 C ATOM 275 CE1 HIS A 19 0.649 -11.304 -2.346 1.00 0.00 C ATOM 276 NE2 HIS A 19 0.845 -10.495 -3.390 1.00 0.00 N ATOM 0 H HIS A 19 -0.623 -6.285 0.657 1.00 0.00 H new ATOM 0 HA HIS A 19 0.365 -6.665 -1.976 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.418 -8.123 0.156 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.253 -8.538 -0.172 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.570 -8.317 -3.519 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.809 -12.372 -2.369 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.162 -10.755 -4.324 1.00 0.00 H new ATOM 284 N GLU A 20 -2.853 -6.669 -1.577 1.00 0.00 N ATOM 285 CA GLU A 20 -4.143 -6.614 -2.303 1.00 0.00 C ATOM 286 C GLU A 20 -4.325 -5.222 -2.914 1.00 0.00 C ATOM 287 O GLU A 20 -4.765 -5.079 -4.038 1.00 0.00 O ATOM 288 CB GLU A 20 -5.205 -6.915 -1.250 1.00 0.00 C ATOM 289 CG GLU A 20 -5.182 -8.412 -0.929 1.00 0.00 C ATOM 290 CD GLU A 20 -5.735 -9.204 -2.118 1.00 0.00 C ATOM 291 OE1 GLU A 20 -6.532 -8.649 -2.856 1.00 0.00 O ATOM 292 OE2 GLU A 20 -5.352 -10.353 -2.270 1.00 0.00 O ATOM 0 H GLU A 20 -2.911 -6.486 -0.575 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.202 -7.325 -3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.015 -6.334 -0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.190 -6.624 -1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.163 -8.731 -0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.777 -8.612 -0.038 1.00 0.00 H new ATOM 299 N LEU A 21 -3.978 -4.190 -2.187 1.00 0.00 N ATOM 300 CA LEU A 21 -4.125 -2.814 -2.742 1.00 0.00 C ATOM 301 C LEU A 21 -3.092 -2.612 -3.854 1.00 0.00 C ATOM 302 O LEU A 21 -3.423 -2.349 -4.992 1.00 0.00 O ATOM 303 CB LEU A 21 -3.839 -1.889 -1.558 1.00 0.00 C ATOM 304 CG LEU A 21 -4.442 -0.500 -1.797 1.00 0.00 C ATOM 305 CD1 LEU A 21 -3.600 0.260 -2.813 1.00 0.00 C ATOM 306 CD2 LEU A 21 -5.865 -0.621 -2.333 1.00 0.00 C ATOM 0 H LEU A 21 -3.602 -4.241 -1.240 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.108 -2.623 -3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.253 -2.319 -0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.763 -1.803 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.457 0.035 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.033 1.246 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.584 0.369 -2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.580 -0.291 -3.754 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.278 0.374 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.854 -1.169 -3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.482 -1.155 -1.610 1.00 0.00 H new ATOM 318 N LEU A 22 -1.840 -2.764 -3.520 1.00 0.00 N ATOM 319 CA LEU A 22 -0.755 -2.615 -4.528 1.00 0.00 C ATOM 320 C LEU A 22 -1.091 -3.437 -5.760 1.00 0.00 C ATOM 321 O LEU A 22 -1.121 -2.949 -6.873 1.00 0.00 O ATOM 322 CB LEU A 22 0.460 -3.224 -3.838 1.00 0.00 C ATOM 323 CG LEU A 22 0.961 -2.275 -2.768 1.00 0.00 C ATOM 324 CD1 LEU A 22 2.263 -2.821 -2.193 1.00 0.00 C ATOM 325 CD2 LEU A 22 1.202 -0.913 -3.401 1.00 0.00 C ATOM 0 H LEU A 22 -1.520 -2.988 -2.578 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.603 -1.583 -4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.196 -4.184 -3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.247 -3.416 -4.567 1.00 0.00 H new ATOM 0 HG LEU A 22 0.228 -2.179 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.632 -2.145 -1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.085 -3.805 -1.758 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.005 -2.905 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.563 -0.218 -2.643 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.946 -1.006 -4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.270 -0.538 -3.822 1.00 0.00 H new ATOM 337 N GLU A 23 -1.350 -4.689 -5.552 1.00 0.00 N ATOM 338 CA GLU A 23 -1.694 -5.578 -6.695 1.00 0.00 C ATOM 339 C GLU A 23 -2.851 -4.973 -7.490 1.00 0.00 C ATOM 340 O GLU A 23 -2.842 -4.964 -8.706 1.00 0.00 O ATOM 341 CB GLU A 23 -2.119 -6.887 -6.049 1.00 0.00 C ATOM 342 CG GLU A 23 -2.474 -7.905 -7.133 1.00 0.00 C ATOM 343 CD GLU A 23 -3.961 -7.795 -7.470 1.00 0.00 C ATOM 344 OE1 GLU A 23 -4.739 -7.561 -6.560 1.00 0.00 O ATOM 345 OE2 GLU A 23 -4.298 -7.947 -8.633 1.00 0.00 O ATOM 0 H GLU A 23 -1.340 -5.141 -4.638 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.864 -5.714 -7.388 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.314 -7.273 -5.423 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.977 -6.721 -5.398 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.874 -7.726 -8.025 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.242 -8.913 -6.790 1.00 0.00 H new ATOM 352 N GLN A 24 -3.845 -4.453 -6.818 1.00 0.00 N ATOM 353 CA GLN A 24 -4.984 -3.837 -7.552 1.00 0.00 C ATOM 354 C GLN A 24 -4.485 -2.606 -8.308 1.00 0.00 C ATOM 355 O GLN A 24 -4.824 -2.387 -9.454 1.00 0.00 O ATOM 356 CB GLN A 24 -5.998 -3.439 -6.482 1.00 0.00 C ATOM 357 CG GLN A 24 -7.293 -3.007 -7.168 1.00 0.00 C ATOM 358 CD GLN A 24 -8.296 -4.160 -7.144 1.00 0.00 C ATOM 359 OE1 GLN A 24 -8.216 -5.035 -6.305 1.00 0.00 O ATOM 360 NE2 GLN A 24 -9.243 -4.199 -8.041 1.00 0.00 N ATOM 0 H GLN A 24 -3.915 -4.429 -5.801 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.429 -4.516 -8.280 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.188 -4.277 -5.811 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.604 -2.626 -5.873 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.712 -2.137 -6.662 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.090 -2.710 -8.197 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.309 -3.464 -8.745 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.917 -4.965 -8.038 1.00 0.00 H new ATOM 369 N LEU A 25 -3.656 -1.814 -7.678 1.00 0.00 N ATOM 370 CA LEU A 25 -3.103 -0.623 -8.361 1.00 0.00 C ATOM 371 C LEU A 25 -2.163 -1.103 -9.465 1.00 0.00 C ATOM 372 O LEU A 25 -1.942 -0.415 -10.441 1.00 0.00 O ATOM 373 CB LEU A 25 -2.332 0.118 -7.270 1.00 0.00 C ATOM 374 CG LEU A 25 -3.288 0.504 -6.139 1.00 0.00 C ATOM 375 CD1 LEU A 25 -2.587 1.457 -5.170 1.00 0.00 C ATOM 376 CD2 LEU A 25 -4.524 1.190 -6.719 1.00 0.00 C ATOM 0 H LEU A 25 -3.342 -1.947 -6.717 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.857 0.017 -8.818 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.531 -0.513 -6.884 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.863 1.011 -7.684 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.589 -0.398 -5.606 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.272 1.728 -4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.710 0.967 -4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.279 2.356 -5.703 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.202 1.463 -5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.222 2.088 -7.258 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.031 0.509 -7.403 1.00 0.00 H new ATOM 388 N ASP A 26 -1.616 -2.297 -9.276 1.00 0.00 N ATOM 389 CA ASP A 26 -0.667 -2.948 -10.244 1.00 0.00 C ATOM 390 C ASP A 26 0.760 -2.833 -9.718 1.00 0.00 C ATOM 391 O ASP A 26 1.706 -2.754 -10.473 1.00 0.00 O ATOM 392 CB ASP A 26 -0.801 -2.225 -11.581 1.00 0.00 C ATOM 393 CG ASP A 26 -0.062 -3.003 -12.671 1.00 0.00 C ATOM 394 OD1 ASP A 26 -0.076 -4.223 -12.618 1.00 0.00 O ATOM 395 OD2 ASP A 26 0.505 -2.365 -13.542 1.00 0.00 O ATOM 0 H ASP A 26 -1.803 -2.865 -8.450 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.900 -4.006 -10.365 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.854 -2.123 -11.845 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.393 -1.217 -11.502 1.00 0.00 H new ATOM 475 N ALA A 32 10.009 -2.965 -2.193 1.00 0.00 N ATOM 476 CA ALA A 32 9.295 -1.675 -1.947 1.00 0.00 C ATOM 477 C ALA A 32 8.774 -1.592 -0.511 1.00 0.00 C ATOM 478 O ALA A 32 8.706 -2.574 0.203 1.00 0.00 O ATOM 479 CB ALA A 32 8.114 -1.671 -2.924 1.00 0.00 C ATOM 0 HA ALA A 32 9.963 -0.825 -2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.543 -0.751 -2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.487 -1.732 -3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.471 -2.528 -2.721 1.00 0.00 H new ATOM 485 N ALA A 33 8.374 -0.421 -0.103 1.00 0.00 N ATOM 486 CA ALA A 33 7.812 -0.245 1.268 1.00 0.00 C ATOM 487 C ALA A 33 6.805 0.898 1.212 1.00 0.00 C ATOM 488 O ALA A 33 6.860 1.731 0.335 1.00 0.00 O ATOM 489 CB ALA A 33 8.992 0.093 2.185 1.00 0.00 C ATOM 0 H ALA A 33 8.412 0.430 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 33 7.305 -1.135 1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.632 0.232 3.204 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.715 -0.723 2.163 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.469 1.010 1.840 1.00 0.00 H new ATOM 495 N LEU A 34 5.862 0.937 2.104 1.00 0.00 N ATOM 496 CA LEU A 34 4.854 2.020 2.022 1.00 0.00 C ATOM 497 C LEU A 34 4.394 2.444 3.415 1.00 0.00 C ATOM 498 O LEU A 34 4.584 1.739 4.387 1.00 0.00 O ATOM 499 CB LEU A 34 3.707 1.391 1.193 1.00 0.00 C ATOM 500 CG LEU A 34 2.314 1.739 1.763 1.00 0.00 C ATOM 501 CD1 LEU A 34 1.230 1.285 0.783 1.00 0.00 C ATOM 502 CD2 LEU A 34 2.087 1.017 3.097 1.00 0.00 C ATOM 0 H LEU A 34 5.746 0.278 2.874 1.00 0.00 H new ATOM 0 HA LEU A 34 5.238 2.931 1.564 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.773 1.739 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.828 0.308 1.172 1.00 0.00 H new ATOM 0 HG LEU A 34 2.265 2.817 1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.248 1.531 1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.367 1.792 -0.172 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.301 0.207 0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.101 1.272 3.486 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.148 -0.060 2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.850 1.325 3.812 1.00 0.00 H new ATOM 514 N ALA A 35 3.762 3.579 3.512 1.00 0.00 N ATOM 515 CA ALA A 35 3.261 4.029 4.837 1.00 0.00 C ATOM 516 C ALA A 35 1.799 4.439 4.707 1.00 0.00 C ATOM 517 O ALA A 35 1.468 5.403 4.045 1.00 0.00 O ATOM 518 CB ALA A 35 4.132 5.227 5.223 1.00 0.00 C ATOM 0 H ALA A 35 3.572 4.211 2.735 1.00 0.00 H new ATOM 0 HA ALA A 35 3.317 3.247 5.594 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.815 5.609 6.193 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.175 4.916 5.278 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.027 6.010 4.472 1.00 0.00 H new ATOM 524 N ILE A 36 0.915 3.718 5.329 1.00 0.00 N ATOM 525 CA ILE A 36 -0.528 4.094 5.218 1.00 0.00 C ATOM 526 C ILE A 36 -0.952 4.940 6.418 1.00 0.00 C ATOM 527 O ILE A 36 -0.741 4.577 7.557 1.00 0.00 O ATOM 528 CB ILE A 36 -1.332 2.789 5.185 1.00 0.00 C ATOM 529 CG1 ILE A 36 -0.969 2.001 3.926 1.00 0.00 C ATOM 530 CG2 ILE A 36 -2.833 3.119 5.156 1.00 0.00 C ATOM 531 CD1 ILE A 36 -1.461 0.560 4.060 1.00 0.00 C ATOM 0 H ILE A 36 1.117 2.898 5.901 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.703 4.684 4.318 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.101 2.196 6.070 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.419 2.469 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.110 2.014 3.776 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.409 2.194 5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.098 3.688 6.047 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.059 3.709 4.268 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.201 0.002 3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.991 0.094 4.926 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.543 0.556 4.189 1.00 0.00 H new ATOM 543 N ASN A 37 -1.545 6.065 6.166 1.00 0.00 N ATOM 544 CA ASN A 37 -1.987 6.942 7.282 1.00 0.00 C ATOM 545 C ASN A 37 -0.787 7.325 8.150 1.00 0.00 C ATOM 546 O ASN A 37 -0.929 7.572 9.327 1.00 0.00 O ATOM 547 CB ASN A 37 -2.987 6.112 8.088 1.00 0.00 C ATOM 548 CG ASN A 37 -4.144 5.684 7.186 1.00 0.00 C ATOM 549 OD1 ASN A 37 -4.844 6.513 6.638 1.00 0.00 O ATOM 550 ND2 ASN A 37 -4.377 4.414 7.008 1.00 0.00 N ATOM 0 H ASN A 37 -1.745 6.420 5.231 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.436 7.868 6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.494 5.234 8.505 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.364 6.694 8.929 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.147 4.116 6.409 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.790 3.718 7.468 1.00 0.00 H new ATOM 557 N GLN A 38 0.384 7.367 7.556 1.00 0.00 N ATOM 558 CA GLN A 38 1.647 7.728 8.290 1.00 0.00 C ATOM 559 C GLN A 38 2.257 6.500 8.975 1.00 0.00 C ATOM 560 O GLN A 38 3.220 6.612 9.706 1.00 0.00 O ATOM 561 CB GLN A 38 1.279 8.823 9.313 1.00 0.00 C ATOM 562 CG GLN A 38 1.029 8.216 10.702 1.00 0.00 C ATOM 563 CD GLN A 38 2.318 8.257 11.523 1.00 0.00 C ATOM 564 OE1 GLN A 38 3.270 8.914 11.151 1.00 0.00 O ATOM 565 NE2 GLN A 38 2.386 7.576 12.633 1.00 0.00 N ATOM 0 H GLN A 38 0.522 7.161 6.567 1.00 0.00 H new ATOM 0 HA GLN A 38 2.404 8.097 7.598 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.084 9.556 9.372 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.388 9.354 8.978 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.242 8.769 11.215 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.682 7.187 10.603 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.586 7.025 12.943 1.00 0.00 H new ATOM 0 HE22 GLN A 38 3.240 7.594 13.191 1.00 0.00 H new ATOM 574 N GLN A 39 1.730 5.331 8.741 1.00 0.00 N ATOM 575 CA GLN A 39 2.332 4.131 9.385 1.00 0.00 C ATOM 576 C GLN A 39 3.147 3.350 8.353 1.00 0.00 C ATOM 577 O GLN A 39 2.614 2.705 7.470 1.00 0.00 O ATOM 578 CB GLN A 39 1.163 3.291 9.927 1.00 0.00 C ATOM 579 CG GLN A 39 0.531 2.449 8.813 1.00 0.00 C ATOM 580 CD GLN A 39 -0.911 2.110 9.192 1.00 0.00 C ATOM 581 OE1 GLN A 39 -1.820 2.868 8.915 1.00 0.00 O ATOM 582 NE2 GLN A 39 -1.163 0.998 9.825 1.00 0.00 N ATOM 0 H GLN A 39 0.923 5.155 8.143 1.00 0.00 H new ATOM 0 HA GLN A 39 3.010 4.400 10.195 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.518 2.638 10.724 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.410 3.947 10.364 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.552 2.997 7.871 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.104 1.534 8.663 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.402 0.360 10.059 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.121 0.766 10.087 1.00 0.00 H new ATOM 591 N ILE A 40 4.442 3.400 8.446 1.00 0.00 N ATOM 592 CA ILE A 40 5.261 2.649 7.460 1.00 0.00 C ATOM 593 C ILE A 40 5.211 1.164 7.802 1.00 0.00 C ATOM 594 O ILE A 40 5.863 0.704 8.718 1.00 0.00 O ATOM 595 CB ILE A 40 6.693 3.169 7.619 1.00 0.00 C ATOM 596 CG1 ILE A 40 6.821 4.546 6.969 1.00 0.00 C ATOM 597 CG2 ILE A 40 7.673 2.196 6.952 1.00 0.00 C ATOM 598 CD1 ILE A 40 6.364 5.619 7.955 1.00 0.00 C ATOM 0 H ILE A 40 4.964 3.920 9.151 1.00 0.00 H new ATOM 0 HA ILE A 40 4.900 2.782 6.440 1.00 0.00 H new ATOM 0 HB ILE A 40 6.927 3.249 8.681 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.855 4.726 6.673 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.218 4.589 6.062 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.691 2.569 7.067 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.590 1.216 7.423 1.00 0.00 H new ATOM 0 HG23 ILE A 40 7.436 2.110 5.892 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.455 6.601 7.492 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.324 5.442 8.229 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.986 5.580 8.849 1.00 0.00 H new ATOM 610 N VAL A 41 4.439 0.411 7.078 1.00 0.00 N ATOM 611 CA VAL A 41 4.352 -1.040 7.369 1.00 0.00 C ATOM 612 C VAL A 41 5.382 -1.789 6.571 1.00 0.00 C ATOM 613 O VAL A 41 5.705 -1.414 5.460 1.00 0.00 O ATOM 614 CB VAL A 41 2.987 -1.472 6.889 1.00 0.00 C ATOM 615 CG1 VAL A 41 2.784 -2.955 7.216 1.00 0.00 C ATOM 616 CG2 VAL A 41 1.931 -0.624 7.586 1.00 0.00 C ATOM 0 H VAL A 41 3.866 0.737 6.299 1.00 0.00 H new ATOM 0 HA VAL A 41 4.514 -1.237 8.429 1.00 0.00 H new ATOM 0 HB VAL A 41 2.902 -1.336 5.811 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.800 -3.272 6.871 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.551 -3.546 6.716 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.856 -3.103 8.293 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.940 -0.926 7.248 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.005 -0.765 8.664 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.091 0.427 7.346 1.00 0.00 H new ATOM 626 N PRO A 42 5.844 -2.846 7.139 1.00 0.00 N ATOM 627 CA PRO A 42 6.814 -3.667 6.431 1.00 0.00 C ATOM 628 C PRO A 42 6.169 -4.423 5.288 1.00 0.00 C ATOM 629 O PRO A 42 5.248 -5.197 5.453 1.00 0.00 O ATOM 630 CB PRO A 42 7.330 -4.613 7.471 1.00 0.00 C ATOM 631 CG PRO A 42 6.270 -4.681 8.521 1.00 0.00 C ATOM 632 CD PRO A 42 5.527 -3.373 8.473 1.00 0.00 C ATOM 0 HA PRO A 42 7.605 -3.068 5.980 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.521 -5.597 7.044 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.272 -4.259 7.889 1.00 0.00 H new ATOM 0 HG2 PRO A 42 5.595 -5.516 8.335 1.00 0.00 H new ATOM 0 HG3 PRO A 42 6.710 -4.840 9.505 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.454 -3.516 8.603 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.856 -2.695 9.261 1.00 0.00 H new ATOM 640 N ARG A 43 6.690 -4.180 4.144 1.00 0.00 N ATOM 641 CA ARG A 43 6.212 -4.831 2.886 1.00 0.00 C ATOM 642 C ARG A 43 5.523 -6.165 3.147 1.00 0.00 C ATOM 643 O ARG A 43 4.361 -6.350 2.849 1.00 0.00 O ATOM 644 CB ARG A 43 7.475 -5.062 2.047 1.00 0.00 C ATOM 645 CG ARG A 43 8.663 -5.487 2.926 1.00 0.00 C ATOM 646 CD ARG A 43 9.817 -4.498 2.727 1.00 0.00 C ATOM 647 NE ARG A 43 10.539 -4.469 4.032 1.00 0.00 N ATOM 648 CZ ARG A 43 11.841 -4.357 4.055 1.00 0.00 C ATOM 649 NH1 ARG A 43 12.426 -3.366 3.438 1.00 0.00 N ATOM 650 NH2 ARG A 43 12.558 -5.237 4.699 1.00 0.00 N ATOM 0 H ARG A 43 7.464 -3.530 4.005 1.00 0.00 H new ATOM 0 HA ARG A 43 5.474 -4.201 2.389 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.281 -5.830 1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.728 -4.149 1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.365 -5.510 3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.983 -6.495 2.663 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.476 -4.819 1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 43 9.446 -3.508 2.461 1.00 0.00 H new ATOM 0 HE ARG A 43 10.017 -4.537 4.906 1.00 0.00 H new ATOM 0 HH11 ARG A 43 11.867 -2.676 2.936 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.442 -3.282 3.458 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.102 -6.010 5.183 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.574 -5.151 4.718 1.00 0.00 H new ATOM 664 N GLU A 44 6.239 -7.095 3.683 1.00 0.00 N ATOM 665 CA GLU A 44 5.662 -8.429 3.956 1.00 0.00 C ATOM 666 C GLU A 44 4.253 -8.316 4.550 1.00 0.00 C ATOM 667 O GLU A 44 3.340 -8.994 4.125 1.00 0.00 O ATOM 668 CB GLU A 44 6.652 -9.013 4.946 1.00 0.00 C ATOM 669 CG GLU A 44 6.122 -10.324 5.518 1.00 0.00 C ATOM 670 CD GLU A 44 7.002 -10.739 6.696 1.00 0.00 C ATOM 671 OE1 GLU A 44 8.194 -10.903 6.491 1.00 0.00 O ATOM 672 OE2 GLU A 44 6.472 -10.877 7.786 1.00 0.00 O ATOM 0 H GLU A 44 7.218 -6.988 3.949 1.00 0.00 H new ATOM 0 HA GLU A 44 5.533 -9.044 3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.610 -9.184 4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.831 -8.303 5.753 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.089 -10.203 5.843 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.127 -11.099 4.752 1.00 0.00 H new ATOM 679 N GLN A 45 4.063 -7.466 5.520 1.00 0.00 N ATOM 680 CA GLN A 45 2.702 -7.325 6.125 1.00 0.00 C ATOM 681 C GLN A 45 1.671 -6.967 5.051 1.00 0.00 C ATOM 682 O GLN A 45 0.518 -7.318 5.159 1.00 0.00 O ATOM 683 CB GLN A 45 2.821 -6.199 7.155 1.00 0.00 C ATOM 684 CG GLN A 45 3.589 -6.697 8.381 1.00 0.00 C ATOM 685 CD GLN A 45 2.685 -7.602 9.222 1.00 0.00 C ATOM 686 OE1 GLN A 45 1.672 -8.075 8.748 1.00 0.00 O ATOM 687 NE2 GLN A 45 3.009 -7.860 10.461 1.00 0.00 N ATOM 0 H GLN A 45 4.783 -6.865 5.920 1.00 0.00 H new ATOM 0 HA GLN A 45 2.368 -8.255 6.585 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.335 -5.344 6.715 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.829 -5.857 7.450 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.478 -7.244 8.068 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.929 -5.851 8.978 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.860 -7.463 10.859 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.411 -8.459 11.030 1.00 0.00 H new ATOM 696 N TRP A 46 2.074 -6.273 4.021 1.00 0.00 N ATOM 697 CA TRP A 46 1.122 -5.903 2.944 1.00 0.00 C ATOM 698 C TRP A 46 0.139 -7.035 2.664 1.00 0.00 C ATOM 699 O TRP A 46 -0.980 -6.816 2.243 1.00 0.00 O ATOM 700 CB TRP A 46 2.006 -5.687 1.718 1.00 0.00 C ATOM 701 CG TRP A 46 2.800 -4.430 1.863 1.00 0.00 C ATOM 702 CD1 TRP A 46 2.854 -3.657 2.972 1.00 0.00 C ATOM 703 CD2 TRP A 46 3.660 -3.794 0.878 1.00 0.00 C ATOM 704 NE1 TRP A 46 3.680 -2.579 2.722 1.00 0.00 N ATOM 705 CE2 TRP A 46 4.201 -2.621 1.445 1.00 0.00 C ATOM 706 CE3 TRP A 46 4.016 -4.115 -0.444 1.00 0.00 C ATOM 707 CZ2 TRP A 46 5.062 -1.800 0.732 1.00 0.00 C ATOM 708 CZ3 TRP A 46 4.888 -3.285 -1.166 1.00 0.00 C ATOM 709 CH2 TRP A 46 5.410 -2.128 -0.576 1.00 0.00 C ATOM 0 H TRP A 46 3.030 -5.946 3.882 1.00 0.00 H new ATOM 0 HA TRP A 46 0.530 -5.028 3.213 1.00 0.00 H new ATOM 0 HB2 TRP A 46 2.678 -6.536 1.592 1.00 0.00 H new ATOM 0 HB3 TRP A 46 1.388 -5.633 0.821 1.00 0.00 H new ATOM 0 HD1 TRP A 46 2.336 -3.851 3.900 1.00 0.00 H new ATOM 0 HE1 TRP A 46 3.880 -1.842 3.398 1.00 0.00 H new ATOM 0 HE3 TRP A 46 3.616 -5.005 -0.907 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 5.462 -0.908 1.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 5.157 -3.540 -2.180 1.00 0.00 H new ATOM 0 HH2 TRP A 46 6.081 -1.491 -1.134 1.00 0.00 H new ATOM 720 N ALA A 47 0.562 -8.240 2.869 1.00 0.00 N ATOM 721 CA ALA A 47 -0.319 -9.404 2.596 1.00 0.00 C ATOM 722 C ALA A 47 -1.324 -9.626 3.730 1.00 0.00 C ATOM 723 O ALA A 47 -2.321 -10.300 3.561 1.00 0.00 O ATOM 724 CB ALA A 47 0.652 -10.563 2.511 1.00 0.00 C ATOM 0 H ALA A 47 1.491 -8.476 3.218 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.919 -9.273 1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 47 0.103 -11.483 2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.365 -10.382 1.706 1.00 0.00 H new ATOM 0 HB3 ALA A 47 1.188 -10.659 3.455 1.00 0.00 H new ATOM 730 N GLN A 48 -1.085 -9.059 4.875 1.00 0.00 N ATOM 731 CA GLN A 48 -2.042 -9.232 6.004 1.00 0.00 C ATOM 732 C GLN A 48 -2.512 -7.860 6.468 1.00 0.00 C ATOM 733 O GLN A 48 -3.190 -7.721 7.466 1.00 0.00 O ATOM 734 CB GLN A 48 -1.249 -9.919 7.117 1.00 0.00 C ATOM 735 CG GLN A 48 -0.663 -11.232 6.600 1.00 0.00 C ATOM 736 CD GLN A 48 -0.651 -12.266 7.727 1.00 0.00 C ATOM 737 OE1 GLN A 48 -1.598 -12.374 8.481 1.00 0.00 O ATOM 738 NE2 GLN A 48 0.389 -13.040 7.870 1.00 0.00 N ATOM 0 H GLN A 48 -0.269 -8.483 5.081 1.00 0.00 H new ATOM 0 HA GLN A 48 -2.918 -9.816 5.722 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.449 -9.265 7.463 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -1.897 -10.111 7.972 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.253 -11.600 5.761 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.350 -11.070 6.231 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.183 -12.949 7.237 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.408 -13.736 8.615 1.00 0.00 H new ATOM 747 N HIS A 49 -2.133 -6.842 5.754 1.00 0.00 N ATOM 748 CA HIS A 49 -2.522 -5.470 6.146 1.00 0.00 C ATOM 749 C HIS A 49 -3.787 -5.034 5.409 1.00 0.00 C ATOM 750 O HIS A 49 -3.734 -4.259 4.476 1.00 0.00 O ATOM 751 CB HIS A 49 -1.325 -4.628 5.725 1.00 0.00 C ATOM 752 CG HIS A 49 -1.488 -3.231 6.254 1.00 0.00 C ATOM 753 ND1 HIS A 49 -0.585 -2.668 7.143 1.00 0.00 N ATOM 754 CD2 HIS A 49 -2.447 -2.273 6.036 1.00 0.00 C ATOM 755 CE1 HIS A 49 -1.017 -1.425 7.425 1.00 0.00 C ATOM 756 NE2 HIS A 49 -2.147 -1.134 6.776 1.00 0.00 N ATOM 0 H HIS A 49 -1.566 -6.905 4.909 1.00 0.00 H new ATOM 0 HA HIS A 49 -2.751 -5.377 7.208 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -0.404 -5.068 6.107 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -1.243 -4.610 4.638 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -3.304 -2.386 5.389 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -0.511 -0.745 8.095 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -2.677 -0.263 6.815 1.00 0.00 H new ATOM 764 N ILE A 50 -4.924 -5.525 5.826 1.00 0.00 N ATOM 765 CA ILE A 50 -6.193 -5.154 5.151 1.00 0.00 C ATOM 766 C ILE A 50 -6.331 -3.639 5.057 1.00 0.00 C ATOM 767 O ILE A 50 -6.190 -2.913 6.019 1.00 0.00 O ATOM 768 CB ILE A 50 -7.304 -5.719 6.029 1.00 0.00 C ATOM 769 CG1 ILE A 50 -7.214 -7.245 6.041 1.00 0.00 C ATOM 770 CG2 ILE A 50 -8.658 -5.287 5.465 1.00 0.00 C ATOM 771 CD1 ILE A 50 -7.511 -7.789 4.643 1.00 0.00 C ATOM 0 H ILE A 50 -5.024 -6.170 6.610 1.00 0.00 H new ATOM 0 HA ILE A 50 -6.230 -5.546 4.135 1.00 0.00 H new ATOM 0 HB ILE A 50 -7.198 -5.344 7.047 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -6.220 -7.558 6.360 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -7.923 -7.655 6.760 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -9.457 -5.688 6.089 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.717 -4.199 5.455 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -8.766 -5.666 4.449 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -7.446 -8.877 4.655 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.514 -7.489 4.341 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.784 -7.390 3.935 1.00 0.00 H new ATOM 783 N VAL A 51 -6.597 -3.183 3.876 1.00 0.00 N ATOM 784 CA VAL A 51 -6.749 -1.726 3.609 1.00 0.00 C ATOM 785 C VAL A 51 -8.235 -1.341 3.691 1.00 0.00 C ATOM 786 O VAL A 51 -9.100 -2.122 3.352 1.00 0.00 O ATOM 787 CB VAL A 51 -6.215 -1.602 2.185 1.00 0.00 C ATOM 788 CG1 VAL A 51 -6.149 -0.140 1.781 1.00 0.00 C ATOM 789 CG2 VAL A 51 -4.809 -2.216 2.119 1.00 0.00 C ATOM 0 H VAL A 51 -6.720 -3.775 3.054 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.231 -1.075 4.314 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.881 -2.129 1.502 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -5.767 -0.061 0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.147 0.296 1.829 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.486 0.396 2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -4.422 -2.130 1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -4.148 -1.686 2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -4.858 -3.268 2.401 1.00 0.00 H new ATOM 799 N GLN A 52 -8.542 -0.161 4.159 1.00 0.00 N ATOM 800 CA GLN A 52 -9.983 0.238 4.282 1.00 0.00 C ATOM 801 C GLN A 52 -10.370 1.315 3.279 1.00 0.00 C ATOM 802 O GLN A 52 -9.567 2.138 2.890 1.00 0.00 O ATOM 803 CB GLN A 52 -10.114 0.835 5.675 1.00 0.00 C ATOM 804 CG GLN A 52 -10.079 -0.277 6.725 1.00 0.00 C ATOM 805 CD GLN A 52 -11.107 -1.350 6.360 1.00 0.00 C ATOM 806 OE1 GLN A 52 -12.132 -1.052 5.779 1.00 0.00 O ATOM 807 NE2 GLN A 52 -10.877 -2.595 6.679 1.00 0.00 N ATOM 0 H GLN A 52 -7.867 0.542 4.460 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.624 -0.625 4.101 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.304 1.542 5.855 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -11.047 1.393 5.755 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.082 -0.714 6.775 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.298 0.132 7.712 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -10.017 -2.846 7.167 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -11.557 -3.317 6.441 1.00 0.00 H new ATOM 816 N ASP A 53 -11.619 1.353 2.903 1.00 0.00 N ATOM 817 CA ASP A 53 -12.061 2.421 1.980 1.00 0.00 C ATOM 818 C ASP A 53 -11.729 3.756 2.633 1.00 0.00 C ATOM 819 O ASP A 53 -12.219 4.105 3.690 1.00 0.00 O ATOM 820 CB ASP A 53 -13.555 2.231 1.806 1.00 0.00 C ATOM 821 CG ASP A 53 -14.200 3.551 1.375 1.00 0.00 C ATOM 822 OD1 ASP A 53 -13.482 4.401 0.873 1.00 0.00 O ATOM 823 OD2 ASP A 53 -15.398 3.690 1.554 1.00 0.00 O ATOM 0 H ASP A 53 -12.342 0.695 3.195 1.00 0.00 H new ATOM 0 HA ASP A 53 -11.574 2.391 1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -13.748 1.461 1.059 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.998 1.887 2.741 1.00 0.00 H new ATOM 828 N GLY A 54 -10.831 4.439 2.028 1.00 0.00 N ATOM 829 CA GLY A 54 -10.315 5.717 2.567 1.00 0.00 C ATOM 830 C GLY A 54 -8.826 5.476 2.830 1.00 0.00 C ATOM 831 O GLY A 54 -8.111 6.326 3.321 1.00 0.00 O ATOM 0 H GLY A 54 -10.409 4.159 1.142 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.462 6.531 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -10.836 5.996 3.483 1.00 0.00 H new ATOM 835 N ASP A 55 -8.374 4.282 2.498 1.00 0.00 N ATOM 836 CA ASP A 55 -6.954 3.896 2.703 1.00 0.00 C ATOM 837 C ASP A 55 -5.987 5.030 2.364 1.00 0.00 C ATOM 838 O ASP A 55 -6.207 5.817 1.467 1.00 0.00 O ATOM 839 CB ASP A 55 -6.732 2.740 1.734 1.00 0.00 C ATOM 840 CG ASP A 55 -5.229 2.465 1.606 1.00 0.00 C ATOM 841 OD1 ASP A 55 -4.515 2.744 2.555 1.00 0.00 O ATOM 842 OD2 ASP A 55 -4.821 1.980 0.565 1.00 0.00 O ATOM 0 H ASP A 55 -8.952 3.550 2.085 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.768 3.641 3.746 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.247 1.848 2.090 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.153 2.983 0.758 1.00 0.00 H new ATOM 847 N GLN A 56 -4.904 5.081 3.079 1.00 0.00 N ATOM 848 CA GLN A 56 -3.862 6.108 2.846 1.00 0.00 C ATOM 849 C GLN A 56 -2.552 5.389 2.538 1.00 0.00 C ATOM 850 O GLN A 56 -2.285 4.351 3.083 1.00 0.00 O ATOM 851 CB GLN A 56 -3.814 6.818 4.191 1.00 0.00 C ATOM 852 CG GLN A 56 -2.953 8.073 4.149 1.00 0.00 C ATOM 853 CD GLN A 56 -1.617 7.822 3.446 1.00 0.00 C ATOM 854 OE1 GLN A 56 -0.904 6.897 3.780 1.00 0.00 O ATOM 855 NE2 GLN A 56 -1.241 8.624 2.487 1.00 0.00 N ATOM 0 H GLN A 56 -4.693 4.433 3.838 1.00 0.00 H new ATOM 0 HA GLN A 56 -4.046 6.795 2.020 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -4.826 7.084 4.496 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -3.423 6.136 4.946 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -3.492 8.867 3.632 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -2.769 8.422 5.165 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -1.840 9.400 2.207 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -0.348 8.474 2.018 1.00 0.00 H new ATOM 864 N ILE A 57 -1.738 5.884 1.653 1.00 0.00 N ATOM 865 CA ILE A 57 -0.486 5.132 1.369 1.00 0.00 C ATOM 866 C ILE A 57 0.730 6.028 1.141 1.00 0.00 C ATOM 867 O ILE A 57 0.651 7.082 0.542 1.00 0.00 O ATOM 868 CB ILE A 57 -0.777 4.368 0.098 1.00 0.00 C ATOM 869 CG1 ILE A 57 -1.803 3.279 0.362 1.00 0.00 C ATOM 870 CG2 ILE A 57 0.513 3.732 -0.409 1.00 0.00 C ATOM 871 CD1 ILE A 57 -2.032 2.518 -0.939 1.00 0.00 C ATOM 0 H ILE A 57 -1.876 6.748 1.128 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.232 4.505 2.224 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.174 5.056 -0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.449 2.603 1.141 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.737 3.714 0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.310 3.179 -1.326 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.248 4.511 -0.610 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.904 3.051 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.766 1.729 -0.775 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.401 3.204 -1.702 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.093 2.076 -1.272 1.00 0.00 H new ATOM 883 N LEU A 58 1.869 5.546 1.543 1.00 0.00 N ATOM 884 CA LEU A 58 3.139 6.271 1.291 1.00 0.00 C ATOM 885 C LEU A 58 4.005 5.318 0.468 1.00 0.00 C ATOM 886 O LEU A 58 3.980 4.132 0.697 1.00 0.00 O ATOM 887 CB LEU A 58 3.756 6.551 2.663 1.00 0.00 C ATOM 888 CG LEU A 58 4.589 7.833 2.603 1.00 0.00 C ATOM 889 CD1 LEU A 58 4.879 8.316 4.023 1.00 0.00 C ATOM 890 CD2 LEU A 58 5.915 7.559 1.891 1.00 0.00 C ATOM 0 H LEU A 58 1.974 4.664 2.045 1.00 0.00 H new ATOM 0 HA LEU A 58 3.023 7.213 0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.970 6.651 3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.382 5.713 2.968 1.00 0.00 H new ATOM 0 HG LEU A 58 4.033 8.594 2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.472 9.229 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 58 3.940 8.516 4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 58 5.432 7.547 4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 58 6.503 8.476 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 58 6.470 6.795 2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 58 5.718 7.210 0.877 1.00 0.00 H new ATOM 902 N LEU A 59 4.725 5.777 -0.514 1.00 0.00 N ATOM 903 CA LEU A 59 5.516 4.795 -1.317 1.00 0.00 C ATOM 904 C LEU A 59 7.013 4.919 -1.026 1.00 0.00 C ATOM 905 O LEU A 59 7.573 5.998 -1.023 1.00 0.00 O ATOM 906 CB LEU A 59 5.223 5.132 -2.785 1.00 0.00 C ATOM 907 CG LEU A 59 5.424 3.899 -3.697 1.00 0.00 C ATOM 908 CD1 LEU A 59 6.020 4.346 -5.029 1.00 0.00 C ATOM 909 CD2 LEU A 59 6.376 2.874 -3.066 1.00 0.00 C ATOM 0 H LEU A 59 4.803 6.755 -0.793 1.00 0.00 H new ATOM 0 HA LEU A 59 5.239 3.770 -1.071 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.199 5.494 -2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 59 5.878 5.940 -3.112 1.00 0.00 H new ATOM 0 HG LEU A 59 4.449 3.432 -3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.162 3.478 -5.673 1.00 0.00 H new ATOM 0 HD12 LEU A 59 5.343 5.050 -5.513 1.00 0.00 H new ATOM 0 HD13 LEU A 59 6.981 4.829 -4.854 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.491 2.023 -3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.348 3.337 -2.897 1.00 0.00 H new ATOM 0 HD23 LEU A 59 5.966 2.533 -2.115 1.00 0.00 H new ATOM 921 N PHE A 60 7.668 3.807 -0.812 1.00 0.00 N ATOM 922 CA PHE A 60 9.130 3.834 -0.554 1.00 0.00 C ATOM 923 C PHE A 60 9.816 3.046 -1.667 1.00 0.00 C ATOM 924 O PHE A 60 9.280 2.069 -2.161 1.00 0.00 O ATOM 925 CB PHE A 60 9.319 3.158 0.805 1.00 0.00 C ATOM 926 CG PHE A 60 8.678 4.004 1.881 1.00 0.00 C ATOM 927 CD1 PHE A 60 8.935 5.382 1.944 1.00 0.00 C ATOM 928 CD2 PHE A 60 7.820 3.411 2.812 1.00 0.00 C ATOM 929 CE1 PHE A 60 8.332 6.161 2.943 1.00 0.00 C ATOM 930 CE2 PHE A 60 7.218 4.188 3.804 1.00 0.00 C ATOM 931 CZ PHE A 60 7.473 5.562 3.872 1.00 0.00 C ATOM 0 H PHE A 60 7.246 2.878 -0.806 1.00 0.00 H new ATOM 0 HA PHE A 60 9.553 4.838 -0.539 1.00 0.00 H new ATOM 0 HB2 PHE A 60 8.872 2.164 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 60 10.381 3.028 1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.596 5.842 1.225 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.622 2.350 2.764 1.00 0.00 H new ATOM 0 HE1 PHE A 60 8.530 7.221 2.995 1.00 0.00 H new ATOM 0 HE2 PHE A 60 6.554 3.727 4.520 1.00 0.00 H new ATOM 0 HZ PHE A 60 7.007 6.160 4.641 1.00 0.00 H new