USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 320 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 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -34:sc= 0.166 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.47! C(o=-3.5!,f=-8.2!) USER MOD Single : A 57 SER OG : rot 91:sc= 0.414 USER MOD Single : A 61 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.62) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -4.44! C(o=-4.4!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 37 -9.950 -11.385 5.523 1.00 0.00 N ATOM 2 CA GLY A 37 -8.911 -11.211 4.522 1.00 0.00 C ATOM 3 C GLY A 37 -7.743 -10.396 5.081 1.00 0.00 C ATOM 4 O GLY A 37 -7.602 -9.214 4.771 1.00 0.00 O ATOM 0 HA2 GLY A 37 -8.553 -12.186 4.191 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.324 -10.709 3.647 1.00 0.00 H new ATOM 8 N SER A 38 -6.935 -11.060 5.895 1.00 0.00 N ATOM 9 CA SER A 38 -5.784 -10.412 6.499 1.00 0.00 C ATOM 10 C SER A 38 -4.668 -10.255 5.465 1.00 0.00 C ATOM 11 O SER A 38 -3.986 -9.232 5.431 1.00 0.00 O ATOM 12 CB SER A 38 -5.280 -11.201 7.709 1.00 0.00 C ATOM 13 OG SER A 38 -6.065 -10.956 8.872 1.00 0.00 O ATOM 0 H SER A 38 -7.055 -12.040 6.150 1.00 0.00 H new ATOM 0 HA SER A 38 -6.090 -9.425 6.845 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.296 -12.266 7.479 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.242 -10.934 7.909 1.00 0.00 H new ATOM 0 HG SER A 38 -5.712 -11.479 9.621 1.00 0.00 H new ATOM 19 N ILE A 39 -4.516 -11.286 4.645 1.00 0.00 N ATOM 20 CA ILE A 39 -3.494 -11.276 3.612 1.00 0.00 C ATOM 21 C ILE A 39 -3.540 -9.940 2.868 1.00 0.00 C ATOM 22 O ILE A 39 -2.536 -9.501 2.310 1.00 0.00 O ATOM 23 CB ILE A 39 -3.644 -12.494 2.699 1.00 0.00 C ATOM 24 CG1 ILE A 39 -3.462 -13.794 3.484 1.00 0.00 C ATOM 25 CG2 ILE A 39 -2.690 -12.406 1.506 1.00 0.00 C ATOM 26 CD1 ILE A 39 -4.040 -14.985 2.716 1.00 0.00 C ATOM 0 H ILE A 39 -5.083 -12.133 4.676 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.502 -11.360 4.056 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.658 -12.499 2.300 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.402 -13.961 3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.953 -13.709 4.453 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.817 -13.284 0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.911 -11.508 0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.662 -12.363 1.865 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.897 -15.896 3.297 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.105 -14.826 2.546 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.530 -15.082 1.757 1.00 0.00 H new ATOM 38 N ASP A 40 -4.717 -9.330 2.884 1.00 0.00 N ATOM 39 CA ASP A 40 -4.907 -8.053 2.218 1.00 0.00 C ATOM 40 C ASP A 40 -3.999 -7.005 2.865 1.00 0.00 C ATOM 41 O ASP A 40 -3.090 -6.483 2.221 1.00 0.00 O ATOM 42 CB ASP A 40 -6.353 -7.572 2.351 1.00 0.00 C ATOM 43 CG ASP A 40 -7.383 -8.400 1.580 1.00 0.00 C ATOM 44 OD1 ASP A 40 -7.066 -9.573 1.289 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.464 -7.840 1.297 1.00 0.00 O ATOM 0 H ASP A 40 -5.548 -9.697 3.348 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.666 -8.184 1.163 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.625 -7.573 3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.409 -6.539 2.008 1.00 0.00 H new ATOM 50 N ARG A 41 -4.277 -6.728 4.131 1.00 0.00 N ATOM 51 CA ARG A 41 -3.496 -5.752 4.872 1.00 0.00 C ATOM 52 C ARG A 41 -2.160 -6.358 5.304 1.00 0.00 C ATOM 53 O ARG A 41 -1.343 -5.686 5.931 1.00 0.00 O ATOM 54 CB ARG A 41 -4.253 -5.267 6.110 1.00 0.00 C ATOM 55 CG ARG A 41 -4.463 -6.409 7.106 1.00 0.00 C ATOM 56 CD ARG A 41 -4.393 -5.900 8.547 1.00 0.00 C ATOM 57 NE ARG A 41 -5.711 -5.371 8.962 1.00 0.00 N ATOM 58 CZ ARG A 41 -5.961 -4.835 10.164 1.00 0.00 C ATOM 59 NH1 ARG A 41 -4.984 -4.752 11.077 1.00 0.00 N ATOM 60 NH2 ARG A 41 -7.188 -4.380 10.453 1.00 0.00 N ATOM 0 H ARG A 41 -5.032 -7.162 4.662 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.316 -4.902 4.214 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.697 -4.460 6.588 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.218 -4.857 5.813 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.431 -6.877 6.929 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.704 -7.176 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.091 -6.709 9.213 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.637 -5.120 8.629 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.477 -5.417 8.291 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.050 -5.097 10.857 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.175 -4.344 11.992 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.932 -4.442 9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.378 -3.972 11.368 1.00 0.00 H new ATOM 74 N LEU A 42 -1.978 -7.622 4.951 1.00 0.00 N ATOM 75 CA LEU A 42 -0.755 -8.327 5.295 1.00 0.00 C ATOM 76 C LEU A 42 0.403 -7.761 4.471 1.00 0.00 C ATOM 77 O LEU A 42 1.508 -7.588 4.983 1.00 0.00 O ATOM 78 CB LEU A 42 -0.943 -9.837 5.135 1.00 0.00 C ATOM 79 CG LEU A 42 0.137 -10.718 5.766 1.00 0.00 C ATOM 80 CD1 LEU A 42 1.186 -11.126 4.729 1.00 0.00 C ATOM 81 CD2 LEU A 42 0.767 -10.030 6.979 1.00 0.00 C ATOM 0 H LEU A 42 -2.657 -8.176 4.430 1.00 0.00 H new ATOM 0 HA LEU A 42 -0.507 -8.170 6.345 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.906 -10.111 5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.995 -10.066 4.071 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.335 -11.633 6.124 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.942 -11.752 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.705 -11.684 3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.659 -10.233 4.319 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.531 -10.678 7.408 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.221 -9.089 6.668 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.002 -9.832 7.725 1.00 0.00 H new ATOM 93 N ILE A 43 0.111 -7.489 3.208 1.00 0.00 N ATOM 94 CA ILE A 43 1.114 -6.946 2.308 1.00 0.00 C ATOM 95 C ILE A 43 1.470 -5.524 2.746 1.00 0.00 C ATOM 96 O ILE A 43 2.604 -5.081 2.566 1.00 0.00 O ATOM 97 CB ILE A 43 0.640 -7.042 0.856 1.00 0.00 C ATOM 98 CG1 ILE A 43 0.066 -8.428 0.557 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.762 -6.664 -0.113 1.00 0.00 C ATOM 100 CD1 ILE A 43 -1.192 -8.326 -0.308 1.00 0.00 C ATOM 0 H ILE A 43 -0.806 -7.635 2.786 1.00 0.00 H new ATOM 0 HA ILE A 43 2.030 -7.534 2.359 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.166 -6.322 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.815 -9.033 0.046 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.171 -8.937 1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 43 1.399 -6.741 -1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.083 -5.641 0.083 1.00 0.00 H new ATOM 0 HG23 ILE A 43 2.605 -7.341 0.025 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.580 -9.325 -0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.948 -7.741 0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.946 -7.839 -1.252 1.00 0.00 H new ATOM 112 N ASP A 44 0.481 -4.848 3.312 1.00 0.00 N ATOM 113 CA ASP A 44 0.676 -3.486 3.777 1.00 0.00 C ATOM 114 C ASP A 44 1.943 -3.419 4.633 1.00 0.00 C ATOM 115 O ASP A 44 2.673 -2.430 4.592 1.00 0.00 O ATOM 116 CB ASP A 44 -0.501 -3.024 4.639 1.00 0.00 C ATOM 117 CG ASP A 44 -0.968 -1.590 4.382 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.684 -1.091 3.271 1.00 0.00 O ATOM 119 OD2 ASP A 44 -1.598 -1.025 5.301 1.00 0.00 O ATOM 0 H ASP A 44 -0.458 -5.219 3.459 1.00 0.00 H new ATOM 0 HA ASP A 44 0.758 -2.841 2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.341 -3.699 4.472 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -0.221 -3.116 5.688 1.00 0.00 H new ATOM 124 N ARG A 45 2.165 -4.485 5.388 1.00 0.00 N ATOM 125 CA ARG A 45 3.330 -4.561 6.252 1.00 0.00 C ATOM 126 C ARG A 45 4.569 -4.944 5.440 1.00 0.00 C ATOM 127 O ARG A 45 5.694 -4.641 5.835 1.00 0.00 O ATOM 128 CB ARG A 45 3.123 -5.586 7.368 1.00 0.00 C ATOM 129 CG ARG A 45 2.349 -4.975 8.538 1.00 0.00 C ATOM 130 CD ARG A 45 0.850 -5.252 8.407 1.00 0.00 C ATOM 131 NE ARG A 45 0.185 -5.064 9.716 1.00 0.00 N ATOM 132 CZ ARG A 45 -0.138 -3.869 10.230 1.00 0.00 C ATOM 133 NH1 ARG A 45 0.141 -2.749 9.549 1.00 0.00 N ATOM 134 NH2 ARG A 45 -0.740 -3.794 11.425 1.00 0.00 N ATOM 0 H ARG A 45 1.557 -5.304 5.419 1.00 0.00 H new ATOM 0 HA ARG A 45 3.475 -3.578 6.700 1.00 0.00 H new ATOM 0 HB2 ARG A 45 2.580 -6.448 6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.090 -5.949 7.717 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.718 -5.387 9.477 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.522 -3.899 8.571 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.411 -4.582 7.667 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.689 -6.270 8.051 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.042 -5.896 10.261 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.599 -2.806 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.105 -1.840 9.940 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.952 -4.646 11.943 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.986 -2.885 11.816 1.00 0.00 H new ATOM 148 N ILE A 46 4.321 -5.605 4.318 1.00 0.00 N ATOM 149 CA ILE A 46 5.402 -6.033 3.447 1.00 0.00 C ATOM 150 C ILE A 46 5.764 -4.893 2.493 1.00 0.00 C ATOM 151 O ILE A 46 6.889 -4.825 1.999 1.00 0.00 O ATOM 152 CB ILE A 46 5.033 -7.336 2.736 1.00 0.00 C ATOM 153 CG1 ILE A 46 4.324 -8.300 3.690 1.00 0.00 C ATOM 154 CG2 ILE A 46 6.263 -7.974 2.086 1.00 0.00 C ATOM 155 CD1 ILE A 46 5.324 -8.972 4.633 1.00 0.00 C ATOM 0 H ILE A 46 3.387 -5.854 3.993 1.00 0.00 H new ATOM 0 HA ILE A 46 6.295 -6.257 4.030 1.00 0.00 H new ATOM 0 HB ILE A 46 4.331 -7.101 1.936 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.578 -7.759 4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.792 -9.059 3.117 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.973 -8.899 1.587 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.687 -7.285 1.355 1.00 0.00 H new ATOM 0 HG23 ILE A 46 7.007 -8.193 2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.794 -9.652 5.300 1.00 0.00 H new ATOM 0 HD12 ILE A 46 6.055 -9.532 4.049 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.836 -8.211 5.222 1.00 0.00 H new ATOM 167 N THR A 47 4.790 -4.025 2.262 1.00 0.00 N ATOM 168 CA THR A 47 4.992 -2.892 1.376 1.00 0.00 C ATOM 169 C THR A 47 5.032 -1.589 2.177 1.00 0.00 C ATOM 170 O THR A 47 5.257 -0.517 1.617 1.00 0.00 O ATOM 171 CB THR A 47 3.891 -2.919 0.315 1.00 0.00 C ATOM 172 OG1 THR A 47 4.400 -2.100 -0.735 1.00 0.00 O ATOM 173 CG2 THR A 47 2.621 -2.195 0.769 1.00 0.00 C ATOM 0 H THR A 47 3.859 -4.084 2.673 1.00 0.00 H new ATOM 0 HA THR A 47 5.954 -2.954 0.868 1.00 0.00 H new ATOM 0 HB THR A 47 3.651 -3.953 0.069 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.927 -1.368 -0.352 1.00 0.00 H new ATOM 0 HG21 THR A 47 1.872 -2.244 -0.021 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.232 -2.672 1.668 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.854 -1.152 0.984 1.00 0.00 H new ATOM 181 N GLU A 48 4.809 -1.724 3.477 1.00 0.00 N ATOM 182 CA GLU A 48 4.816 -0.570 4.361 1.00 0.00 C ATOM 183 C GLU A 48 5.979 0.359 4.011 1.00 0.00 C ATOM 184 O GLU A 48 5.883 1.573 4.185 1.00 0.00 O ATOM 185 CB GLU A 48 4.882 -1.004 5.826 1.00 0.00 C ATOM 186 CG GLU A 48 6.327 -1.259 6.258 1.00 0.00 C ATOM 187 CD GLU A 48 6.952 0.003 6.857 1.00 0.00 C ATOM 188 OE1 GLU A 48 6.418 1.095 6.562 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.948 -0.152 7.595 1.00 0.00 O ATOM 0 H GLU A 48 4.623 -2.614 3.939 1.00 0.00 H new ATOM 0 HA GLU A 48 3.884 -0.022 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 48 4.441 -0.233 6.458 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.291 -1.909 5.968 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.354 -2.065 6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.914 -1.588 5.400 1.00 0.00 H new ATOM 196 N ARG A 49 7.053 -0.246 3.523 1.00 0.00 N ATOM 197 CA ARG A 49 8.234 0.513 3.148 1.00 0.00 C ATOM 198 C ARG A 49 7.853 1.651 2.198 1.00 0.00 C ATOM 199 O ARG A 49 8.596 2.621 2.058 1.00 0.00 O ATOM 200 CB ARG A 49 9.271 -0.383 2.469 1.00 0.00 C ATOM 201 CG ARG A 49 8.740 -0.928 1.141 1.00 0.00 C ATOM 202 CD ARG A 49 9.624 -0.485 -0.026 1.00 0.00 C ATOM 203 NE ARG A 49 10.692 -1.483 -0.259 1.00 0.00 N ATOM 204 CZ ARG A 49 10.518 -2.625 -0.939 1.00 0.00 C ATOM 205 NH1 ARG A 49 9.318 -2.920 -1.458 1.00 0.00 N ATOM 206 NH2 ARG A 49 11.544 -3.471 -1.101 1.00 0.00 N ATOM 0 H ARG A 49 7.130 -1.253 3.379 1.00 0.00 H new ATOM 0 HA ARG A 49 8.667 0.925 4.059 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.186 0.182 2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.529 -1.211 3.129 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.702 -2.017 1.180 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.720 -0.578 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.021 -0.369 -0.926 1.00 0.00 H new ATOM 0 HD3 ARG A 49 10.065 0.488 0.190 1.00 0.00 H new ATOM 0 HE ARG A 49 11.618 -1.290 0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.537 -2.275 -1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.186 -3.789 -1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.458 -3.246 -0.707 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.412 -4.340 -1.618 1.00 0.00 H new ATOM 220 N ALA A 50 6.697 1.495 1.571 1.00 0.00 N ATOM 221 CA ALA A 50 6.209 2.497 0.639 1.00 0.00 C ATOM 222 C ALA A 50 5.717 3.717 1.421 1.00 0.00 C ATOM 223 O ALA A 50 6.230 4.821 1.243 1.00 0.00 O ATOM 224 CB ALA A 50 5.115 1.887 -0.240 1.00 0.00 C ATOM 0 H ALA A 50 6.083 0.689 1.690 1.00 0.00 H new ATOM 0 HA ALA A 50 7.010 2.830 -0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.749 2.639 -0.939 1.00 0.00 H new ATOM 0 HB2 ALA A 50 5.523 1.043 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.293 1.544 0.388 1.00 0.00 H new ATOM 230 N GLU A 51 4.728 3.477 2.269 1.00 0.00 N ATOM 231 CA GLU A 51 4.161 4.542 3.078 1.00 0.00 C ATOM 232 C GLU A 51 5.158 4.981 4.153 1.00 0.00 C ATOM 233 O GLU A 51 5.134 6.128 4.597 1.00 0.00 O ATOM 234 CB GLU A 51 2.835 4.108 3.705 1.00 0.00 C ATOM 235 CG GLU A 51 3.046 2.961 4.695 1.00 0.00 C ATOM 236 CD GLU A 51 2.542 3.340 6.089 1.00 0.00 C ATOM 237 OE1 GLU A 51 2.766 4.507 6.476 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.943 2.453 6.736 1.00 0.00 O ATOM 0 H GLU A 51 4.305 2.560 2.413 1.00 0.00 H new ATOM 0 HA GLU A 51 3.957 5.394 2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.376 4.954 4.216 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.144 3.795 2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.522 2.072 4.344 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.105 2.708 4.744 1.00 0.00 H new ATOM 245 N ASP A 52 6.012 4.045 4.540 1.00 0.00 N ATOM 246 CA ASP A 52 7.016 4.320 5.554 1.00 0.00 C ATOM 247 C ASP A 52 7.664 5.676 5.269 1.00 0.00 C ATOM 248 O ASP A 52 8.124 6.353 6.186 1.00 0.00 O ATOM 249 CB ASP A 52 8.117 3.257 5.542 1.00 0.00 C ATOM 250 CG ASP A 52 8.832 3.053 6.879 1.00 0.00 C ATOM 251 OD1 ASP A 52 8.264 3.496 7.901 1.00 0.00 O ATOM 252 OD2 ASP A 52 9.931 2.459 6.849 1.00 0.00 O ATOM 0 H ASP A 52 6.029 3.095 4.169 1.00 0.00 H new ATOM 0 HA ASP A 52 6.523 4.317 6.526 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.681 2.307 5.231 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.857 3.530 4.789 1.00 0.00 H new ATOM 257 N SER A 53 7.680 6.031 3.992 1.00 0.00 N ATOM 258 CA SER A 53 8.265 7.294 3.574 1.00 0.00 C ATOM 259 C SER A 53 7.176 8.219 3.027 1.00 0.00 C ATOM 260 O SER A 53 6.872 9.249 3.627 1.00 0.00 O ATOM 261 CB SER A 53 9.354 7.076 2.523 1.00 0.00 C ATOM 262 OG SER A 53 9.747 8.295 1.899 1.00 0.00 O ATOM 0 H SER A 53 7.297 5.466 3.234 1.00 0.00 H new ATOM 0 HA SER A 53 8.727 7.761 4.444 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.222 6.613 2.992 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.992 6.381 1.765 1.00 0.00 H new ATOM 0 HG SER A 53 10.445 8.113 1.236 1.00 0.00 H new ATOM 268 N GLY A 54 6.619 7.818 1.894 1.00 0.00 N ATOM 269 CA GLY A 54 5.570 8.598 1.258 1.00 0.00 C ATOM 270 C GLY A 54 5.199 8.010 -0.104 1.00 0.00 C ATOM 271 O GLY A 54 4.929 8.749 -1.051 1.00 0.00 O ATOM 0 H GLY A 54 6.874 6.963 1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.689 8.622 1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 54 5.902 9.629 1.135 1.00 0.00 H new ATOM 275 N ASN A 55 5.196 6.687 -0.161 1.00 0.00 N ATOM 276 CA ASN A 55 4.862 5.991 -1.392 1.00 0.00 C ATOM 277 C ASN A 55 5.955 6.249 -2.432 1.00 0.00 C ATOM 278 O ASN A 55 6.568 5.311 -2.939 1.00 0.00 O ATOM 279 CB ASN A 55 3.536 6.494 -1.966 1.00 0.00 C ATOM 280 CG ASN A 55 3.451 6.222 -3.470 1.00 0.00 C ATOM 281 OD1 ASN A 55 4.045 6.908 -4.285 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.681 5.186 -3.790 1.00 0.00 N ATOM 0 H ASN A 55 5.420 6.078 0.626 1.00 0.00 H new ATOM 0 HA ASN A 55 4.778 4.928 -1.166 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.706 6.004 -1.457 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.437 7.563 -1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.560 4.924 -4.768 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.212 4.654 -3.057 1.00 0.00 H new ATOM 289 N GLU A 56 6.166 7.526 -2.717 1.00 0.00 N ATOM 290 CA GLU A 56 7.174 7.919 -3.686 1.00 0.00 C ATOM 291 C GLU A 56 8.567 7.515 -3.197 1.00 0.00 C ATOM 292 O GLU A 56 9.359 8.367 -2.798 1.00 0.00 O ATOM 293 CB GLU A 56 7.107 9.421 -3.970 1.00 0.00 C ATOM 294 CG GLU A 56 5.719 9.822 -4.475 1.00 0.00 C ATOM 295 CD GLU A 56 5.468 11.315 -4.259 1.00 0.00 C ATOM 296 OE1 GLU A 56 5.965 11.832 -3.235 1.00 0.00 O ATOM 297 OE2 GLU A 56 4.784 11.906 -5.123 1.00 0.00 O ATOM 0 H GLU A 56 5.656 8.301 -2.294 1.00 0.00 H new ATOM 0 HA GLU A 56 6.973 7.397 -4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.343 9.977 -3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.859 9.688 -4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.631 9.584 -5.535 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.957 9.242 -3.954 1.00 0.00 H new ATOM 304 N SER A 57 8.822 6.216 -3.245 1.00 0.00 N ATOM 305 CA SER A 57 10.105 5.689 -2.811 1.00 0.00 C ATOM 306 C SER A 57 10.306 4.277 -3.366 1.00 0.00 C ATOM 307 O SER A 57 11.396 3.933 -3.819 1.00 0.00 O ATOM 308 CB SER A 57 10.209 5.679 -1.285 1.00 0.00 C ATOM 309 OG SER A 57 10.148 4.358 -0.754 1.00 0.00 O ATOM 0 H SER A 57 8.162 5.513 -3.578 1.00 0.00 H new ATOM 0 HA SER A 57 10.890 6.339 -3.197 1.00 0.00 H new ATOM 0 HB2 SER A 57 11.145 6.148 -0.982 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.401 6.277 -0.863 1.00 0.00 H new ATOM 0 HG SER A 57 11.054 3.990 -0.688 1.00 0.00 H new ATOM 315 N GLU A 58 9.236 3.498 -3.313 1.00 0.00 N ATOM 316 CA GLU A 58 9.280 2.131 -3.805 1.00 0.00 C ATOM 317 C GLU A 58 7.915 1.723 -4.362 1.00 0.00 C ATOM 318 O GLU A 58 7.594 0.537 -4.420 1.00 0.00 O ATOM 319 CB GLU A 58 9.734 1.168 -2.706 1.00 0.00 C ATOM 320 CG GLU A 58 11.247 0.949 -2.760 1.00 0.00 C ATOM 321 CD GLU A 58 11.968 1.849 -1.754 1.00 0.00 C ATOM 322 OE1 GLU A 58 11.412 2.024 -0.648 1.00 0.00 O ATOM 323 OE2 GLU A 58 13.058 2.342 -2.114 1.00 0.00 O ATOM 0 H GLU A 58 8.333 3.787 -2.937 1.00 0.00 H new ATOM 0 HA GLU A 58 10.010 2.079 -4.613 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.455 1.566 -1.730 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.220 0.213 -2.819 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.475 -0.096 -2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.612 1.156 -3.766 1.00 0.00 H new ATOM 330 N GLY A 59 7.149 2.728 -4.759 1.00 0.00 N ATOM 331 CA GLY A 59 5.826 2.489 -5.310 1.00 0.00 C ATOM 332 C GLY A 59 5.916 1.788 -6.667 1.00 0.00 C ATOM 333 O GLY A 59 5.460 2.322 -7.677 1.00 0.00 O ATOM 0 H GLY A 59 7.419 3.710 -4.710 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.245 1.878 -4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.297 3.436 -5.420 1.00 0.00 H new ATOM 337 N ASP A 60 6.507 0.603 -6.647 1.00 0.00 N ATOM 338 CA ASP A 60 6.663 -0.177 -7.864 1.00 0.00 C ATOM 339 C ASP A 60 5.822 -1.450 -7.759 1.00 0.00 C ATOM 340 O ASP A 60 5.259 -1.909 -8.752 1.00 0.00 O ATOM 341 CB ASP A 60 8.122 -0.589 -8.070 1.00 0.00 C ATOM 342 CG ASP A 60 8.838 0.122 -9.220 1.00 0.00 C ATOM 343 OD1 ASP A 60 8.124 0.748 -10.033 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.084 0.024 -9.260 1.00 0.00 O ATOM 0 H ASP A 60 6.884 0.163 -5.807 1.00 0.00 H new ATOM 0 HA ASP A 60 6.340 0.438 -8.704 1.00 0.00 H new ATOM 0 HB2 ASP A 60 8.671 -0.400 -7.148 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.159 -1.664 -8.248 1.00 0.00 H new ATOM 349 N GLN A 61 5.762 -1.985 -6.549 1.00 0.00 N ATOM 350 CA GLN A 61 4.999 -3.196 -6.302 1.00 0.00 C ATOM 351 C GLN A 61 3.523 -2.859 -6.085 1.00 0.00 C ATOM 352 O GLN A 61 2.650 -3.422 -6.744 1.00 0.00 O ATOM 353 CB GLN A 61 5.566 -3.968 -5.109 1.00 0.00 C ATOM 354 CG GLN A 61 4.948 -5.365 -5.016 1.00 0.00 C ATOM 355 CD GLN A 61 5.917 -6.428 -5.537 1.00 0.00 C ATOM 356 OE1 GLN A 61 7.114 -6.383 -5.304 1.00 0.00 O ATOM 357 NE2 GLN A 61 5.335 -7.385 -6.254 1.00 0.00 N ATOM 0 H GLN A 61 6.230 -1.601 -5.728 1.00 0.00 H new ATOM 0 HA GLN A 61 5.080 -3.838 -7.180 1.00 0.00 H new ATOM 0 HB2 GLN A 61 6.648 -4.051 -5.206 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.370 -3.418 -4.189 1.00 0.00 H new ATOM 0 HG2 GLN A 61 4.686 -5.583 -3.981 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.023 -5.397 -5.592 1.00 0.00 H new ATOM 0 HE21 GLN A 61 4.327 -7.363 -6.411 1.00 0.00 H new ATOM 0 HE22 GLN A 61 5.896 -8.141 -6.646 1.00 0.00 H new ATOM 366 N GLU A 62 3.288 -1.941 -5.159 1.00 0.00 N ATOM 367 CA GLU A 62 1.932 -1.521 -4.848 1.00 0.00 C ATOM 368 C GLU A 62 1.169 -1.196 -6.133 1.00 0.00 C ATOM 369 O GLU A 62 -0.061 -1.234 -6.155 1.00 0.00 O ATOM 370 CB GLU A 62 1.934 -0.326 -3.893 1.00 0.00 C ATOM 371 CG GLU A 62 2.959 0.723 -4.330 1.00 0.00 C ATOM 372 CD GLU A 62 2.500 2.131 -3.947 1.00 0.00 C ATOM 373 OE1 GLU A 62 2.735 2.507 -2.779 1.00 0.00 O ATOM 374 OE2 GLU A 62 1.924 2.800 -4.832 1.00 0.00 O ATOM 0 H GLU A 62 4.014 -1.476 -4.614 1.00 0.00 H new ATOM 0 HA GLU A 62 1.423 -2.344 -4.346 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.941 0.122 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.162 -0.664 -2.882 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.922 0.512 -3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 62 3.106 0.665 -5.408 1.00 0.00 H new ATOM 381 N GLU A 63 1.929 -0.884 -7.172 1.00 0.00 N ATOM 382 CA GLU A 63 1.339 -0.552 -8.458 1.00 0.00 C ATOM 383 C GLU A 63 0.106 -1.420 -8.716 1.00 0.00 C ATOM 384 O GLU A 63 -0.947 -0.911 -9.099 1.00 0.00 O ATOM 385 CB GLU A 63 2.362 -0.704 -9.586 1.00 0.00 C ATOM 386 CG GLU A 63 1.812 -0.151 -10.902 1.00 0.00 C ATOM 387 CD GLU A 63 2.810 0.808 -11.554 1.00 0.00 C ATOM 388 OE1 GLU A 63 3.674 0.305 -12.303 1.00 0.00 O ATOM 389 OE2 GLU A 63 2.686 2.023 -11.287 1.00 0.00 O ATOM 0 H GLU A 63 2.948 -0.854 -7.150 1.00 0.00 H new ATOM 0 HA GLU A 63 1.026 0.492 -8.434 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.280 -0.179 -9.322 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.620 -1.756 -9.709 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.594 -0.973 -11.583 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.871 0.368 -10.718 1.00 0.00 H new ATOM 396 N LEU A 64 0.276 -2.715 -8.495 1.00 0.00 N ATOM 397 CA LEU A 64 -0.810 -3.659 -8.699 1.00 0.00 C ATOM 398 C LEU A 64 -1.059 -4.431 -7.402 1.00 0.00 C ATOM 399 O LEU A 64 -1.942 -5.285 -7.343 1.00 0.00 O ATOM 400 CB LEU A 64 -0.522 -4.556 -9.904 1.00 0.00 C ATOM 401 CG LEU A 64 0.533 -5.644 -9.693 1.00 0.00 C ATOM 402 CD1 LEU A 64 0.213 -6.887 -10.524 1.00 0.00 C ATOM 403 CD2 LEU A 64 1.938 -5.109 -9.980 1.00 0.00 C ATOM 0 H LEU A 64 1.150 -3.133 -8.176 1.00 0.00 H new ATOM 0 HA LEU A 64 -1.733 -3.131 -8.938 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.453 -5.035 -10.207 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.204 -3.925 -10.734 1.00 0.00 H new ATOM 0 HG LEU A 64 0.510 -5.943 -8.645 1.00 0.00 H new ATOM 0 HD11 LEU A 64 0.978 -7.644 -10.355 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.759 -7.282 -10.229 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.191 -6.622 -11.581 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.669 -5.902 -9.822 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.993 -4.765 -11.013 1.00 0.00 H new ATOM 0 HD23 LEU A 64 2.155 -4.278 -9.309 1.00 0.00 H new ATOM 415 N SER A 65 -0.263 -4.104 -6.394 1.00 0.00 N ATOM 416 CA SER A 65 -0.386 -4.757 -5.102 1.00 0.00 C ATOM 417 C SER A 65 -1.302 -3.941 -4.188 1.00 0.00 C ATOM 418 O SER A 65 -2.020 -4.503 -3.361 1.00 0.00 O ATOM 419 CB SER A 65 0.985 -4.946 -4.448 1.00 0.00 C ATOM 420 OG SER A 65 1.392 -6.311 -4.445 1.00 0.00 O ATOM 0 H SER A 65 0.469 -3.396 -6.446 1.00 0.00 H new ATOM 0 HA SER A 65 -0.824 -5.743 -5.257 1.00 0.00 H new ATOM 0 HB2 SER A 65 1.726 -4.348 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.952 -4.575 -3.423 1.00 0.00 H new ATOM 0 HG SER A 65 2.272 -6.389 -4.021 1.00 0.00 H new ATOM 426 N ALA A 66 -1.249 -2.630 -4.368 1.00 0.00 N ATOM 427 CA ALA A 66 -2.065 -1.731 -3.569 1.00 0.00 C ATOM 428 C ALA A 66 -3.478 -1.678 -4.154 1.00 0.00 C ATOM 429 O ALA A 66 -4.355 -1.010 -3.608 1.00 0.00 O ATOM 430 CB ALA A 66 -1.404 -0.352 -3.516 1.00 0.00 C ATOM 0 H ALA A 66 -0.654 -2.168 -5.055 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.145 -2.093 -2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.016 0.322 -2.917 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.415 -0.440 -3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.310 0.045 -4.527 1.00 0.00 H new ATOM 436 N LEU A 67 -3.655 -2.392 -5.256 1.00 0.00 N ATOM 437 CA LEU A 67 -4.947 -2.434 -5.920 1.00 0.00 C ATOM 438 C LEU A 67 -5.724 -3.660 -5.436 1.00 0.00 C ATOM 439 O LEU A 67 -6.948 -3.708 -5.549 1.00 0.00 O ATOM 440 CB LEU A 67 -4.770 -2.379 -7.439 1.00 0.00 C ATOM 441 CG LEU A 67 -5.672 -1.393 -8.184 1.00 0.00 C ATOM 442 CD1 LEU A 67 -7.117 -1.493 -7.693 1.00 0.00 C ATOM 443 CD2 LEU A 67 -5.128 0.034 -8.079 1.00 0.00 C ATOM 0 H LEU A 67 -2.926 -2.946 -5.706 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.539 -1.557 -5.659 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.732 -2.126 -7.655 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.945 -3.377 -7.842 1.00 0.00 H new ATOM 0 HG LEU A 67 -5.672 -1.661 -9.241 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -7.737 -0.782 -8.239 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -7.490 -2.503 -7.862 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -7.156 -1.265 -6.628 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -5.787 0.715 -8.617 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -5.079 0.328 -7.031 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -4.130 0.076 -8.515 1.00 0.00 H new ATOM 455 N VAL A 68 -4.982 -4.621 -4.906 1.00 0.00 N ATOM 456 CA VAL A 68 -5.586 -5.843 -4.404 1.00 0.00 C ATOM 457 C VAL A 68 -6.287 -5.552 -3.075 1.00 0.00 C ATOM 458 O VAL A 68 -7.371 -6.070 -2.814 1.00 0.00 O ATOM 459 CB VAL A 68 -4.528 -6.943 -4.293 1.00 0.00 C ATOM 460 CG1 VAL A 68 -5.146 -8.249 -3.790 1.00 0.00 C ATOM 461 CG2 VAL A 68 -3.814 -7.153 -5.630 1.00 0.00 C ATOM 0 H VAL A 68 -3.967 -4.578 -4.813 1.00 0.00 H new ATOM 0 HA VAL A 68 -6.343 -6.208 -5.098 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.785 -6.621 -3.563 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -4.373 -9.014 -3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.587 -8.088 -2.806 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.919 -8.577 -4.485 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -3.067 -7.940 -5.524 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.541 -7.442 -6.389 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -3.325 -6.227 -5.931 1.00 0.00 H new ATOM 471 N GLU A 69 -5.639 -4.723 -2.270 1.00 0.00 N ATOM 472 CA GLU A 69 -6.186 -4.356 -0.975 1.00 0.00 C ATOM 473 C GLU A 69 -6.801 -2.957 -1.036 1.00 0.00 C ATOM 474 O GLU A 69 -8.008 -2.797 -0.859 1.00 0.00 O ATOM 475 CB GLU A 69 -5.116 -4.438 0.116 1.00 0.00 C ATOM 476 CG GLU A 69 -5.528 -3.632 1.349 1.00 0.00 C ATOM 477 CD GLU A 69 -4.452 -3.703 2.435 1.00 0.00 C ATOM 478 OE1 GLU A 69 -3.314 -4.081 2.082 1.00 0.00 O ATOM 479 OE2 GLU A 69 -4.792 -3.378 3.593 1.00 0.00 O ATOM 0 H GLU A 69 -4.740 -4.295 -2.490 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.972 -5.066 -0.720 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.955 -5.479 0.395 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -4.169 -4.061 -0.270 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.698 -2.593 1.068 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.470 -4.015 1.740 1.00 0.00 H new ATOM 486 N ARG A 70 -5.944 -1.978 -1.286 1.00 0.00 N ATOM 487 CA ARG A 70 -6.388 -0.597 -1.373 1.00 0.00 C ATOM 488 C ARG A 70 -6.919 -0.297 -2.776 1.00 0.00 C ATOM 489 O ARG A 70 -7.300 -1.210 -3.507 1.00 0.00 O ATOM 490 CB ARG A 70 -5.247 0.369 -1.049 1.00 0.00 C ATOM 491 CG ARG A 70 -4.472 -0.092 0.187 1.00 0.00 C ATOM 492 CD ARG A 70 -5.207 0.294 1.471 1.00 0.00 C ATOM 493 NE ARG A 70 -4.415 -0.116 2.652 1.00 0.00 N ATOM 494 CZ ARG A 70 -4.705 0.237 3.911 1.00 0.00 C ATOM 495 NH1 ARG A 70 -5.771 1.009 4.162 1.00 0.00 N ATOM 496 NH2 ARG A 70 -3.929 -0.182 4.920 1.00 0.00 N ATOM 0 H ARG A 70 -4.944 -2.114 -1.431 1.00 0.00 H new ATOM 0 HA ARG A 70 -7.185 -0.458 -0.643 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.571 0.438 -1.901 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -5.649 1.368 -0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.336 -1.173 0.153 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -3.478 0.355 0.185 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.377 1.371 1.493 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -6.186 -0.184 1.496 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.596 -0.705 2.497 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -6.362 1.328 3.394 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -5.992 1.278 5.121 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -3.117 -0.770 4.729 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -4.150 0.087 5.879 1.00 0.00 H new ATOM 510 N GLY A 71 -6.929 0.985 -3.108 1.00 0.00 N ATOM 511 CA GLY A 71 -7.407 1.417 -4.411 1.00 0.00 C ATOM 512 C GLY A 71 -7.218 2.924 -4.592 1.00 0.00 C ATOM 513 O GLY A 71 -6.902 3.387 -5.687 1.00 0.00 O ATOM 0 H GLY A 71 -6.614 1.739 -2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.870 0.883 -5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.462 1.164 -4.518 1.00 0.00 H new ATOM 517 N HIS A 72 -7.420 3.649 -3.502 1.00 0.00 N ATOM 518 CA HIS A 72 -7.276 5.095 -3.526 1.00 0.00 C ATOM 519 C HIS A 72 -5.801 5.461 -3.698 1.00 0.00 C ATOM 520 O HIS A 72 -5.471 6.615 -3.964 1.00 0.00 O ATOM 521 CB HIS A 72 -7.903 5.724 -2.281 1.00 0.00 C ATOM 522 CG HIS A 72 -7.707 4.917 -1.020 1.00 0.00 C ATOM 523 ND1 HIS A 72 -8.712 4.727 -0.087 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.613 4.253 -0.547 1.00 0.00 C ATOM 525 CE1 HIS A 72 -8.233 3.982 0.898 1.00 0.00 C ATOM 526 NE2 HIS A 72 -6.932 3.689 0.611 1.00 0.00 N ATOM 0 H HIS A 72 -7.682 3.262 -2.596 1.00 0.00 H new ATOM 0 HA HIS A 72 -7.817 5.504 -4.379 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.477 6.717 -2.135 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -8.971 5.857 -2.453 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.650 4.196 -1.033 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -8.777 3.663 1.775 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -6.307 3.129 1.191 1.00 0.00 H new ATOM 534 N LEU A 73 -4.953 4.456 -3.537 1.00 0.00 N ATOM 535 CA LEU A 73 -3.520 4.657 -3.670 1.00 0.00 C ATOM 536 C LEU A 73 -3.133 5.986 -3.018 1.00 0.00 C ATOM 537 O LEU A 73 -2.313 6.729 -3.554 1.00 0.00 O ATOM 538 CB LEU A 73 -3.097 4.546 -5.137 1.00 0.00 C ATOM 539 CG LEU A 73 -3.860 3.521 -5.978 1.00 0.00 C ATOM 540 CD1 LEU A 73 -4.336 4.137 -7.295 1.00 0.00 C ATOM 541 CD2 LEU A 73 -3.018 2.263 -6.206 1.00 0.00 C ATOM 0 H LEU A 73 -5.231 3.500 -3.316 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.975 3.873 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.210 5.525 -5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.036 4.297 -5.171 1.00 0.00 H new ATOM 0 HG LEU A 73 -4.749 3.219 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -4.875 3.387 -7.874 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -4.997 4.978 -7.085 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -3.475 4.485 -7.866 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -3.584 1.551 -6.806 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.100 2.530 -6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.770 1.812 -5.245 1.00 0.00 H new ATOM 553 N ALA A 74 -3.742 6.245 -1.870 1.00 0.00 N ATOM 554 CA ALA A 74 -3.472 7.471 -1.139 1.00 0.00 C ATOM 555 C ALA A 74 -3.224 7.138 0.333 1.00 0.00 C ATOM 556 O ALA A 74 -4.001 7.531 1.202 1.00 0.00 O ATOM 557 CB ALA A 74 -4.636 8.445 -1.329 1.00 0.00 C ATOM 0 H ALA A 74 -4.422 5.626 -1.428 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.575 7.957 -1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.434 9.365 -0.781 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -4.751 8.672 -2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.554 7.993 -0.953 1.00 0.00 H new ATOM 563 N PRO A 75 -2.110 6.396 0.575 1.00 0.00 N ATOM 564 CA PRO A 75 -1.750 6.006 1.928 1.00 0.00 C ATOM 565 C PRO A 75 -1.173 7.190 2.706 1.00 0.00 C ATOM 566 O PRO A 75 -1.385 7.308 3.912 1.00 0.00 O ATOM 567 CB PRO A 75 -0.758 4.867 1.758 1.00 0.00 C ATOM 568 CG PRO A 75 -0.246 4.970 0.330 1.00 0.00 C ATOM 569 CD PRO A 75 -1.167 5.912 -0.428 1.00 0.00 C ATOM 0 HA PRO A 75 -2.610 5.684 2.515 1.00 0.00 H new ATOM 0 HB2 PRO A 75 0.060 4.952 2.473 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -1.236 3.903 1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 75 0.778 5.345 0.317 1.00 0.00 H new ATOM 0 HG3 PRO A 75 -0.232 3.988 -0.142 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.610 6.734 -0.877 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.681 5.396 -1.238 1.00 0.00 H new ATOM 577 N TRP A 76 -0.456 8.038 1.983 1.00 0.00 N ATOM 578 CA TRP A 76 0.153 9.210 2.590 1.00 0.00 C ATOM 579 C TRP A 76 -0.906 10.311 2.659 1.00 0.00 C ATOM 580 O TRP A 76 -0.965 11.061 3.633 1.00 0.00 O ATOM 581 CB TRP A 76 1.408 9.634 1.825 1.00 0.00 C ATOM 582 CG TRP A 76 1.125 10.209 0.436 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.880 11.483 0.104 1.00 0.00 C ATOM 584 CD2 TRP A 76 1.068 9.472 -0.804 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.670 11.622 -1.253 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.788 10.360 -1.823 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.248 8.100 -1.057 1.00 0.00 C ATOM 588 CZ2 TRP A 76 0.662 9.975 -3.163 1.00 0.00 C ATOM 589 CZ3 TRP A 76 1.119 7.731 -2.401 1.00 0.00 C ATOM 590 CH2 TRP A 76 0.837 8.613 -3.438 1.00 0.00 C ATOM 0 H TRP A 76 -0.283 7.937 0.983 1.00 0.00 H new ATOM 0 HA TRP A 76 0.491 8.989 3.602 1.00 0.00 H new ATOM 0 HB2 TRP A 76 1.945 10.378 2.413 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.067 8.772 1.723 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.850 12.300 0.810 1.00 0.00 H new ATOM 0 HE1 TRP A 76 0.466 12.491 -1.747 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.468 7.388 -0.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 0.442 10.689 -3.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 1.248 6.688 -2.650 1.00 0.00 H new ATOM 0 HH2 TRP A 76 0.753 8.249 -4.451 1.00 0.00 H new ATOM 601 N ASP A 77 -1.717 10.375 1.613 1.00 0.00 N ATOM 602 CA ASP A 77 -2.771 11.372 1.543 1.00 0.00 C ATOM 603 C ASP A 77 -4.130 10.683 1.683 1.00 0.00 C ATOM 604 O ASP A 77 -4.982 10.797 0.803 1.00 0.00 O ATOM 605 CB ASP A 77 -2.749 12.103 0.199 1.00 0.00 C ATOM 606 CG ASP A 77 -3.279 13.538 0.234 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.879 13.896 1.270 1.00 0.00 O ATOM 608 OD2 ASP A 77 -3.072 14.245 -0.776 1.00 0.00 O ATOM 0 H ASP A 77 -1.665 9.752 0.807 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.610 12.090 2.347 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -1.724 12.119 -0.172 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -3.338 11.531 -0.518 1.00 0.00 H new ATOM 613 N VAL A 78 -4.290 9.983 2.797 1.00 0.00 N ATOM 614 CA VAL A 78 -5.531 9.276 3.064 1.00 0.00 C ATOM 615 C VAL A 78 -6.661 10.290 3.249 1.00 0.00 C ATOM 616 O VAL A 78 -7.835 9.921 3.266 1.00 0.00 O ATOM 617 CB VAL A 78 -5.356 8.350 4.269 1.00 0.00 C ATOM 618 CG1 VAL A 78 -4.391 7.207 3.947 1.00 0.00 C ATOM 619 CG2 VAL A 78 -4.889 9.132 5.498 1.00 0.00 C ATOM 0 H VAL A 78 -3.581 9.891 3.525 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.799 8.642 2.219 1.00 0.00 H new ATOM 0 HB VAL A 78 -6.328 7.913 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -4.284 6.564 4.820 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -4.782 6.624 3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -3.418 7.617 3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -4.772 8.450 6.340 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.933 9.610 5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -5.628 9.893 5.747 1.00 0.00 H new ATOM 629 N ASP A 79 -6.269 11.548 3.382 1.00 0.00 N ATOM 630 CA ASP A 79 -7.235 12.619 3.564 1.00 0.00 C ATOM 631 C ASP A 79 -8.155 12.682 2.344 1.00 0.00 C ATOM 632 O ASP A 79 -9.357 12.908 2.479 1.00 0.00 O ATOM 633 CB ASP A 79 -6.537 13.973 3.702 1.00 0.00 C ATOM 634 CG ASP A 79 -6.926 14.778 4.943 1.00 0.00 C ATOM 635 OD1 ASP A 79 -7.480 14.154 5.874 1.00 0.00 O ATOM 636 OD2 ASP A 79 -6.662 16.000 4.933 1.00 0.00 O ATOM 0 H ASP A 79 -5.295 11.851 3.367 1.00 0.00 H new ATOM 0 HA ASP A 79 -7.801 12.412 4.472 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -5.459 13.809 3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -6.757 14.570 2.817 1.00 0.00 H new ATOM 641 N ASP A 80 -7.556 12.480 1.180 1.00 0.00 N ATOM 642 CA ASP A 80 -8.308 12.512 -0.064 1.00 0.00 C ATOM 643 C ASP A 80 -8.869 11.118 -0.351 1.00 0.00 C ATOM 644 O ASP A 80 -8.421 10.443 -1.277 1.00 0.00 O ATOM 645 CB ASP A 80 -7.412 12.912 -1.238 1.00 0.00 C ATOM 646 CG ASP A 80 -8.145 13.540 -2.425 1.00 0.00 C ATOM 647 OD1 ASP A 80 -8.777 12.766 -3.176 1.00 0.00 O ATOM 648 OD2 ASP A 80 -8.056 14.780 -2.556 1.00 0.00 O ATOM 0 H ASP A 80 -6.559 12.294 1.071 1.00 0.00 H new ATOM 0 HA ASP A 80 -9.109 13.243 0.044 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -6.662 13.617 -0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -6.878 12.028 -1.586 1.00 0.00 H new ATOM 653 N LEU A 81 -9.842 10.728 0.459 1.00 0.00 N ATOM 654 CA LEU A 81 -10.469 9.427 0.304 1.00 0.00 C ATOM 655 C LEU A 81 -11.915 9.615 -0.159 1.00 0.00 C ATOM 656 O LEU A 81 -12.159 10.067 -1.276 1.00 0.00 O ATOM 657 CB LEU A 81 -10.336 8.611 1.591 1.00 0.00 C ATOM 658 CG LEU A 81 -10.038 7.120 1.413 1.00 0.00 C ATOM 659 CD1 LEU A 81 -9.181 6.591 2.564 1.00 0.00 C ATOM 660 CD2 LEU A 81 -11.331 6.319 1.245 1.00 0.00 C ATOM 0 H LEU A 81 -10.212 11.291 1.225 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.960 8.848 -0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.542 9.050 2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -11.261 8.711 2.158 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.460 6.994 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -8.984 5.530 2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -8.237 7.135 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -9.711 6.731 3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -11.091 5.263 1.120 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -11.956 6.447 2.129 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -11.868 6.675 0.366 1.00 0.00 H new TER 672 LEU A 81