USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 348 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 79 GLN : amide:sc= 1.04 K(o=2.3,f=-0.49) USER MOD Set 1.2: A 108 TYR OH : rot -158:sc= 1.24 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0.0811 USER MOD Single : A 80 SER OG : rot -107:sc= 1.26 USER MOD Single : A 90 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.0561 X(o=-0.056,f=-0.045) USER MOD Single : A 93 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 95 SER OG : rot -36:sc= 1.79 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.067 USER MOD Single : A 109 HIS : no HE2:sc= -0.136 K(o=-0.14,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 18.140 -18.939 -13.533 1.00 11.00 N ATOM 2 CA MET A 65 17.050 -19.197 -14.479 1.00 43.05 C ATOM 3 C MET A 65 16.011 -18.120 -14.342 1.00 24.12 C ATOM 4 O MET A 65 15.814 -17.575 -13.252 1.00 52.02 O ATOM 5 CB MET A 65 16.419 -20.583 -14.253 1.00 62.43 C ATOM 6 CG MET A 65 17.369 -21.743 -14.512 1.00 5.13 C ATOM 7 SD MET A 65 16.636 -23.352 -14.177 1.00 64.24 S ATOM 8 CE MET A 65 17.990 -24.430 -14.648 1.00 11.44 C ATOM 0 HA MET A 65 17.459 -19.188 -15.489 1.00 43.05 H new ATOM 0 HB2 MET A 65 16.058 -20.644 -13.226 1.00 62.43 H new ATOM 0 HB3 MET A 65 15.550 -20.686 -14.903 1.00 62.43 H new ATOM 0 HG2 MET A 65 17.697 -21.710 -15.551 1.00 5.13 H new ATOM 0 HG3 MET A 65 18.258 -21.621 -13.893 1.00 5.13 H new ATOM 0 HE1 MET A 65 17.696 -25.469 -14.499 1.00 11.44 H new ATOM 0 HE2 MET A 65 18.235 -24.269 -15.698 1.00 11.44 H new ATOM 0 HE3 MET A 65 18.862 -24.208 -14.033 1.00 11.44 H new ATOM 18 N SER A 66 15.367 -17.791 -15.430 1.00 73.23 N ATOM 19 CA SER A 66 14.371 -16.758 -15.455 1.00 53.50 C ATOM 20 C SER A 66 13.007 -17.347 -15.806 1.00 63.40 C ATOM 21 O SER A 66 12.903 -18.237 -16.664 1.00 61.30 O ATOM 22 CB SER A 66 14.784 -15.706 -16.475 1.00 43.15 C ATOM 23 OG SER A 66 16.105 -15.259 -16.196 1.00 60.21 O ATOM 0 H SER A 66 15.522 -18.239 -16.333 1.00 73.23 H new ATOM 0 HA SER A 66 14.291 -16.296 -14.471 1.00 53.50 H new ATOM 0 HB2 SER A 66 14.736 -16.123 -17.481 1.00 43.15 H new ATOM 0 HB3 SER A 66 14.091 -14.865 -16.445 1.00 43.15 H new ATOM 0 HG SER A 66 16.368 -14.583 -16.855 1.00 60.21 H new ATOM 29 N GLY A 67 11.991 -16.882 -15.132 1.00 15.51 N ATOM 30 CA GLY A 67 10.652 -17.335 -15.369 1.00 22.44 C ATOM 31 C GLY A 67 9.703 -16.487 -14.587 1.00 3.53 C ATOM 32 O GLY A 67 10.146 -15.598 -13.849 1.00 32.05 O ATOM 0 H GLY A 67 12.071 -16.176 -14.401 1.00 15.51 H new ATOM 0 HA2 GLY A 67 10.419 -17.278 -16.432 1.00 22.44 H new ATOM 0 HA3 GLY A 67 10.551 -18.380 -15.076 1.00 22.44 H new ATOM 36 N SER A 68 8.435 -16.718 -14.733 1.00 11.31 N ATOM 37 CA SER A 68 7.471 -15.970 -14.004 1.00 52.24 C ATOM 38 C SER A 68 6.913 -16.818 -12.863 1.00 1.20 C ATOM 39 O SER A 68 7.195 -16.574 -11.673 1.00 31.32 O ATOM 40 CB SER A 68 6.378 -15.462 -14.954 1.00 30.55 C ATOM 41 OG SER A 68 5.800 -16.527 -15.699 1.00 50.14 O ATOM 0 H SER A 68 8.046 -17.425 -15.357 1.00 11.31 H new ATOM 0 HA SER A 68 7.937 -15.093 -13.555 1.00 52.24 H new ATOM 0 HB2 SER A 68 5.602 -14.955 -14.380 1.00 30.55 H new ATOM 0 HB3 SER A 68 6.801 -14.726 -15.637 1.00 30.55 H new ATOM 0 HG SER A 68 5.106 -16.172 -16.293 1.00 50.14 H new ATOM 47 N GLY A 69 6.197 -17.839 -13.218 1.00 70.50 N ATOM 48 CA GLY A 69 5.606 -18.695 -12.247 1.00 51.24 C ATOM 49 C GLY A 69 4.119 -18.565 -12.273 1.00 31.04 C ATOM 50 O GLY A 69 3.570 -17.460 -12.069 1.00 11.52 O ATOM 0 H GLY A 69 6.008 -18.099 -14.186 1.00 70.50 H new ATOM 0 HA2 GLY A 69 5.890 -19.729 -12.443 1.00 51.24 H new ATOM 0 HA3 GLY A 69 5.982 -18.444 -11.255 1.00 51.24 H new ATOM 54 N ARG A 70 3.455 -19.663 -12.517 1.00 64.21 N ATOM 55 CA ARG A 70 2.027 -19.654 -12.640 1.00 35.24 C ATOM 56 C ARG A 70 1.345 -19.710 -11.284 1.00 62.22 C ATOM 57 O ARG A 70 1.070 -20.780 -10.719 1.00 73.02 O ATOM 58 CB ARG A 70 1.541 -20.732 -13.611 1.00 2.33 C ATOM 59 CG ARG A 70 0.032 -20.812 -13.760 1.00 0.42 C ATOM 60 CD ARG A 70 -0.340 -21.609 -14.983 1.00 24.21 C ATOM 61 NE ARG A 70 0.045 -20.895 -16.216 1.00 32.30 N ATOM 62 CZ ARG A 70 0.610 -21.448 -17.297 1.00 60.22 C ATOM 63 NH1 ARG A 70 0.987 -22.727 -17.277 1.00 61.40 N ATOM 64 NH2 ARG A 70 0.837 -20.698 -18.378 1.00 3.24 N ATOM 0 H ARG A 70 3.886 -20.580 -12.635 1.00 64.21 H new ATOM 0 HA ARG A 70 1.734 -18.700 -13.079 1.00 35.24 H new ATOM 0 HB2 ARG A 70 1.981 -20.545 -14.591 1.00 2.33 H new ATOM 0 HB3 ARG A 70 1.912 -21.700 -13.274 1.00 2.33 H new ATOM 0 HG2 ARG A 70 -0.402 -21.273 -12.873 1.00 0.42 H new ATOM 0 HG3 ARG A 70 -0.385 -19.808 -13.833 1.00 0.42 H new ATOM 0 HD2 ARG A 70 0.153 -22.581 -14.952 1.00 24.21 H new ATOM 0 HD3 ARG A 70 -1.414 -21.796 -14.987 1.00 24.21 H new ATOM 0 HE ARG A 70 -0.135 -19.892 -16.248 1.00 32.30 H new ATOM 0 HH11 ARG A 70 0.845 -23.287 -16.437 1.00 61.40 H new ATOM 0 HH12 ARG A 70 1.417 -23.145 -18.102 1.00 61.40 H new ATOM 0 HH21 ARG A 70 0.580 -19.711 -18.377 1.00 3.24 H new ATOM 0 HH22 ARG A 70 1.267 -21.112 -19.205 1.00 3.24 H new ATOM 78 N GLY A 71 1.149 -18.552 -10.760 1.00 25.52 N ATOM 79 CA GLY A 71 0.517 -18.342 -9.509 1.00 53.32 C ATOM 80 C GLY A 71 0.175 -16.903 -9.420 1.00 11.24 C ATOM 81 O GLY A 71 0.670 -16.113 -10.231 1.00 45.03 O ATOM 0 H GLY A 71 1.439 -17.686 -11.214 1.00 25.52 H new ATOM 0 HA2 GLY A 71 -0.380 -18.955 -9.425 1.00 53.32 H new ATOM 0 HA3 GLY A 71 1.178 -18.630 -8.692 1.00 53.32 H new ATOM 85 N ARG A 72 -0.665 -16.531 -8.511 1.00 2.15 N ATOM 86 CA ARG A 72 -1.039 -15.147 -8.388 1.00 1.02 C ATOM 87 C ARG A 72 -0.500 -14.577 -7.092 1.00 41.24 C ATOM 88 O ARG A 72 -1.017 -14.866 -6.009 1.00 71.24 O ATOM 89 CB ARG A 72 -2.558 -14.961 -8.498 1.00 3.50 C ATOM 90 CG ARG A 72 -3.199 -15.415 -9.831 1.00 12.25 C ATOM 91 CD ARG A 72 -2.774 -14.573 -11.060 1.00 44.24 C ATOM 92 NE ARG A 72 -1.371 -14.784 -11.479 1.00 40.24 N ATOM 93 CZ ARG A 72 -0.840 -14.433 -12.666 1.00 74.42 C ATOM 94 NH1 ARG A 72 -1.578 -13.830 -13.594 1.00 4.11 N ATOM 95 NH2 ARG A 72 0.445 -14.683 -12.909 1.00 42.42 N ATOM 0 H ARG A 72 -1.109 -17.159 -7.840 1.00 2.15 H new ATOM 0 HA ARG A 72 -0.595 -14.596 -9.217 1.00 1.02 H new ATOM 0 HB2 ARG A 72 -3.032 -15.510 -7.684 1.00 3.50 H new ATOM 0 HB3 ARG A 72 -2.787 -13.906 -8.347 1.00 3.50 H new ATOM 0 HG2 ARG A 72 -2.936 -16.458 -10.011 1.00 12.25 H new ATOM 0 HG3 ARG A 72 -4.284 -15.372 -9.733 1.00 12.25 H new ATOM 0 HD2 ARG A 72 -3.432 -14.812 -11.896 1.00 44.24 H new ATOM 0 HD3 ARG A 72 -2.919 -13.517 -10.832 1.00 44.24 H new ATOM 0 HE ARG A 72 -0.750 -15.236 -10.808 1.00 40.24 H new ATOM 0 HH11 ARG A 72 -2.561 -13.627 -13.412 1.00 4.11 H new ATOM 0 HH12 ARG A 72 -1.161 -13.570 -14.488 1.00 4.11 H new ATOM 0 HH21 ARG A 72 1.019 -15.137 -12.199 1.00 42.42 H new ATOM 0 HH22 ARG A 72 0.855 -14.420 -13.805 1.00 42.42 H new ATOM 109 N GLY A 73 0.548 -13.803 -7.198 1.00 21.11 N ATOM 110 CA GLY A 73 1.182 -13.245 -6.027 1.00 35.41 C ATOM 111 C GLY A 73 1.385 -11.756 -6.142 1.00 41.12 C ATOM 112 O GLY A 73 2.102 -11.152 -5.351 1.00 72.01 O ATOM 0 H GLY A 73 0.983 -13.543 -8.083 1.00 21.11 H new ATOM 0 HA2 GLY A 73 0.572 -13.460 -5.149 1.00 35.41 H new ATOM 0 HA3 GLY A 73 2.146 -13.730 -5.872 1.00 35.41 H new ATOM 116 N ALA A 74 0.783 -11.163 -7.126 1.00 74.13 N ATOM 117 CA ALA A 74 0.878 -9.755 -7.305 1.00 74.15 C ATOM 118 C ALA A 74 -0.375 -9.142 -6.774 1.00 2.51 C ATOM 119 O ALA A 74 -1.429 -9.174 -7.428 1.00 1.00 O ATOM 120 CB ALA A 74 1.102 -9.388 -8.769 1.00 42.35 C ATOM 0 H ALA A 74 0.215 -11.643 -7.824 1.00 74.13 H new ATOM 0 HA ALA A 74 1.741 -9.370 -6.762 1.00 74.15 H new ATOM 0 HB1 ALA A 74 1.169 -8.304 -8.866 1.00 42.35 H new ATOM 0 HB2 ALA A 74 2.028 -9.842 -9.120 1.00 42.35 H new ATOM 0 HB3 ALA A 74 0.268 -9.755 -9.368 1.00 42.35 H new ATOM 126 N ILE A 75 -0.309 -8.694 -5.545 1.00 34.43 N ATOM 127 CA ILE A 75 -1.441 -8.088 -4.925 1.00 73.25 C ATOM 128 C ILE A 75 -1.698 -6.751 -5.550 1.00 22.35 C ATOM 129 O ILE A 75 -0.848 -5.845 -5.538 1.00 44.33 O ATOM 130 CB ILE A 75 -1.295 -7.952 -3.394 1.00 1.32 C ATOM 131 CG1 ILE A 75 -1.189 -9.324 -2.736 1.00 23.31 C ATOM 132 CG2 ILE A 75 -2.442 -7.142 -2.779 1.00 64.32 C ATOM 133 CD1 ILE A 75 -2.407 -10.217 -2.941 1.00 33.21 C ATOM 0 H ILE A 75 0.525 -8.742 -4.959 1.00 34.43 H new ATOM 0 HA ILE A 75 -2.293 -8.748 -5.091 1.00 73.25 H new ATOM 0 HB ILE A 75 -0.372 -7.404 -3.204 1.00 1.32 H new ATOM 0 HG12 ILE A 75 -0.309 -9.834 -3.128 1.00 23.31 H new ATOM 0 HG13 ILE A 75 -1.029 -9.189 -1.666 1.00 23.31 H new ATOM 0 HG21 ILE A 75 -2.300 -7.071 -1.701 1.00 64.32 H new ATOM 0 HG22 ILE A 75 -2.453 -6.141 -3.210 1.00 64.32 H new ATOM 0 HG23 ILE A 75 -3.390 -7.637 -2.988 1.00 64.32 H new ATOM 0 HD11 ILE A 75 -2.246 -11.172 -2.440 1.00 33.21 H new ATOM 0 HD12 ILE A 75 -3.289 -9.732 -2.522 1.00 33.21 H new ATOM 0 HD13 ILE A 75 -2.558 -10.387 -4.007 1.00 33.21 H new ATOM 145 N ASP A 76 -2.832 -6.655 -6.119 1.00 4.00 N ATOM 146 CA ASP A 76 -3.244 -5.457 -6.785 1.00 52.51 C ATOM 147 C ASP A 76 -3.874 -4.518 -5.803 1.00 63.33 C ATOM 148 O ASP A 76 -4.896 -4.827 -5.195 1.00 3.52 O ATOM 149 CB ASP A 76 -4.201 -5.733 -7.934 1.00 34.41 C ATOM 150 CG ASP A 76 -4.628 -4.450 -8.612 1.00 52.20 C ATOM 151 OD1 ASP A 76 -5.723 -3.928 -8.302 1.00 23.40 O ATOM 152 OD2 ASP A 76 -3.861 -3.921 -9.441 1.00 75.43 O ATOM 0 H ASP A 76 -3.520 -7.407 -6.144 1.00 4.00 H new ATOM 0 HA ASP A 76 -2.352 -4.999 -7.213 1.00 52.51 H new ATOM 0 HB2 ASP A 76 -3.721 -6.389 -8.661 1.00 34.41 H new ATOM 0 HB3 ASP A 76 -5.079 -6.260 -7.560 1.00 34.41 H new ATOM 157 N ARG A 77 -3.251 -3.410 -5.631 1.00 62.20 N ATOM 158 CA ARG A 77 -3.696 -2.388 -4.731 1.00 71.50 C ATOM 159 C ARG A 77 -3.390 -1.089 -5.431 1.00 33.30 C ATOM 160 O ARG A 77 -2.801 -1.122 -6.521 1.00 53.11 O ATOM 161 CB ARG A 77 -2.896 -2.487 -3.426 1.00 23.03 C ATOM 162 CG ARG A 77 -3.438 -1.679 -2.263 1.00 32.33 C ATOM 163 CD ARG A 77 -2.586 -1.865 -1.023 1.00 74.14 C ATOM 164 NE ARG A 77 -1.168 -1.556 -1.267 1.00 1.31 N ATOM 165 CZ ARG A 77 -0.432 -0.697 -0.544 1.00 35.03 C ATOM 166 NH1 ARG A 77 -1.007 0.103 0.353 1.00 4.14 N ATOM 167 NH2 ARG A 77 0.867 -0.606 -0.772 1.00 21.43 N ATOM 0 H ARG A 77 -2.390 -3.173 -6.124 1.00 62.20 H new ATOM 0 HA ARG A 77 -4.754 -2.474 -4.484 1.00 71.50 H new ATOM 0 HB2 ARG A 77 -2.850 -3.534 -3.127 1.00 23.03 H new ATOM 0 HB3 ARG A 77 -1.873 -2.166 -3.623 1.00 23.03 H new ATOM 0 HG2 ARG A 77 -3.467 -0.623 -2.532 1.00 32.33 H new ATOM 0 HG3 ARG A 77 -4.463 -1.983 -2.052 1.00 32.33 H new ATOM 0 HD2 ARG A 77 -2.963 -1.224 -0.226 1.00 74.14 H new ATOM 0 HD3 ARG A 77 -2.676 -2.894 -0.674 1.00 74.14 H new ATOM 0 HE ARG A 77 -0.709 -2.031 -2.045 1.00 1.31 H new ATOM 0 HH11 ARG A 77 -2.016 0.067 0.496 1.00 4.14 H new ATOM 0 HH12 ARG A 77 -0.438 0.752 0.897 1.00 4.14 H new ATOM 0 HH21 ARG A 77 1.300 -1.185 -1.491 1.00 21.43 H new ATOM 0 HH22 ARG A 77 1.436 0.043 -0.229 1.00 21.43 H new ATOM 181 N GLU A 78 -3.768 0.026 -4.859 1.00 64.42 N ATOM 182 CA GLU A 78 -3.461 1.306 -5.446 1.00 12.52 C ATOM 183 C GLU A 78 -1.952 1.505 -5.496 1.00 31.32 C ATOM 184 O GLU A 78 -1.394 1.733 -6.558 1.00 32.42 O ATOM 185 CB GLU A 78 -4.119 2.415 -4.671 1.00 70.30 C ATOM 186 CG GLU A 78 -3.985 3.779 -5.320 1.00 1.11 C ATOM 187 CD GLU A 78 -4.519 3.776 -6.733 1.00 54.43 C ATOM 188 OE1 GLU A 78 -5.760 3.709 -6.913 1.00 60.13 O ATOM 189 OE2 GLU A 78 -3.726 3.831 -7.682 1.00 5.11 O ATOM 0 H GLU A 78 -4.291 0.073 -3.984 1.00 64.42 H new ATOM 0 HA GLU A 78 -3.851 1.329 -6.464 1.00 12.52 H new ATOM 0 HB2 GLU A 78 -5.177 2.183 -4.550 1.00 70.30 H new ATOM 0 HB3 GLU A 78 -3.685 2.454 -3.672 1.00 70.30 H new ATOM 0 HG2 GLU A 78 -4.524 4.519 -4.728 1.00 1.11 H new ATOM 0 HG3 GLU A 78 -2.937 4.078 -5.327 1.00 1.11 H new ATOM 196 N GLN A 79 -1.283 1.400 -4.367 1.00 74.31 N ATOM 197 CA GLN A 79 0.151 1.482 -4.388 1.00 71.24 C ATOM 198 C GLN A 79 0.732 0.101 -4.622 1.00 72.52 C ATOM 199 O GLN A 79 0.878 -0.691 -3.695 1.00 12.51 O ATOM 200 CB GLN A 79 0.738 2.122 -3.122 1.00 3.54 C ATOM 201 CG GLN A 79 0.262 3.542 -2.862 1.00 53.42 C ATOM 202 CD GLN A 79 1.094 4.245 -1.811 1.00 60.41 C ATOM 203 OE1 GLN A 79 2.078 4.899 -2.134 1.00 32.33 O ATOM 204 NE2 GLN A 79 0.734 4.113 -0.571 1.00 73.41 N ATOM 0 H GLN A 79 -1.702 1.261 -3.447 1.00 74.31 H new ATOM 0 HA GLN A 79 0.430 2.142 -5.209 1.00 71.24 H new ATOM 0 HB2 GLN A 79 0.482 1.502 -2.263 1.00 3.54 H new ATOM 0 HB3 GLN A 79 1.825 2.124 -3.200 1.00 3.54 H new ATOM 0 HG2 GLN A 79 0.299 4.111 -3.791 1.00 53.42 H new ATOM 0 HG3 GLN A 79 -0.780 3.521 -2.542 1.00 53.42 H new ATOM 0 HE21 GLN A 79 -0.091 3.561 -0.335 1.00 73.41 H new ATOM 0 HE22 GLN A 79 1.276 4.561 0.168 1.00 73.41 H new ATOM 213 N SER A 80 0.965 -0.212 -5.874 1.00 13.44 N ATOM 214 CA SER A 80 1.544 -1.474 -6.252 1.00 52.03 C ATOM 215 C SER A 80 2.524 -1.273 -7.410 1.00 52.34 C ATOM 216 O SER A 80 3.712 -1.581 -7.291 1.00 25.21 O ATOM 217 CB SER A 80 0.436 -2.480 -6.595 1.00 61.41 C ATOM 218 OG SER A 80 -0.472 -1.933 -7.553 1.00 13.41 O ATOM 0 H SER A 80 0.757 0.404 -6.660 1.00 13.44 H new ATOM 0 HA SER A 80 2.108 -1.886 -5.415 1.00 52.03 H new ATOM 0 HB2 SER A 80 0.879 -3.394 -6.989 1.00 61.41 H new ATOM 0 HB3 SER A 80 -0.106 -2.753 -5.689 1.00 61.41 H new ATOM 0 HG SER A 80 -1.322 -1.720 -7.114 1.00 13.41 H new ATOM 224 N ALA A 81 2.035 -0.692 -8.504 1.00 22.34 N ATOM 225 CA ALA A 81 2.870 -0.395 -9.667 1.00 4.44 C ATOM 226 C ALA A 81 3.972 0.593 -9.290 1.00 20.01 C ATOM 227 O ALA A 81 5.121 0.473 -9.738 1.00 11.42 O ATOM 228 CB ALA A 81 2.028 0.137 -10.816 1.00 10.24 C ATOM 0 H ALA A 81 1.059 -0.416 -8.610 1.00 22.34 H new ATOM 0 HA ALA A 81 3.340 -1.320 -10.001 1.00 4.44 H new ATOM 0 HB1 ALA A 81 2.671 0.351 -11.670 1.00 10.24 H new ATOM 0 HB2 ALA A 81 1.285 -0.609 -11.099 1.00 10.24 H new ATOM 0 HB3 ALA A 81 1.523 1.051 -10.504 1.00 10.24 H new ATOM 234 N ALA A 82 3.615 1.530 -8.426 1.00 44.11 N ATOM 235 CA ALA A 82 4.540 2.514 -7.892 1.00 63.13 C ATOM 236 C ALA A 82 5.661 1.831 -7.126 1.00 21.34 C ATOM 237 O ALA A 82 6.810 2.225 -7.225 1.00 14.14 O ATOM 238 CB ALA A 82 3.807 3.484 -6.988 1.00 45.24 C ATOM 0 H ALA A 82 2.663 1.629 -8.072 1.00 44.11 H new ATOM 0 HA ALA A 82 4.975 3.067 -8.725 1.00 63.13 H new ATOM 0 HB1 ALA A 82 4.511 4.217 -6.594 1.00 45.24 H new ATOM 0 HB2 ALA A 82 3.031 3.996 -7.557 1.00 45.24 H new ATOM 0 HB3 ALA A 82 3.351 2.938 -6.162 1.00 45.24 H new ATOM 244 N ILE A 83 5.316 0.762 -6.407 1.00 50.22 N ATOM 245 CA ILE A 83 6.291 0.008 -5.624 1.00 22.44 C ATOM 246 C ILE A 83 7.274 -0.669 -6.570 1.00 72.02 C ATOM 247 O ILE A 83 8.466 -0.701 -6.317 1.00 23.34 O ATOM 248 CB ILE A 83 5.613 -1.066 -4.716 1.00 71.52 C ATOM 249 CG1 ILE A 83 4.571 -0.408 -3.797 1.00 44.34 C ATOM 250 CG2 ILE A 83 6.663 -1.816 -3.886 1.00 31.40 C ATOM 251 CD1 ILE A 83 3.888 -1.364 -2.836 1.00 73.45 C ATOM 0 H ILE A 83 4.364 0.399 -6.352 1.00 50.22 H new ATOM 0 HA ILE A 83 6.810 0.708 -4.969 1.00 22.44 H new ATOM 0 HB ILE A 83 5.106 -1.787 -5.357 1.00 71.52 H new ATOM 0 HG12 ILE A 83 5.058 0.380 -3.222 1.00 44.34 H new ATOM 0 HG13 ILE A 83 3.811 0.071 -4.414 1.00 44.34 H new ATOM 0 HG21 ILE A 83 6.169 -2.560 -3.260 1.00 31.40 H new ATOM 0 HG22 ILE A 83 7.367 -2.313 -4.553 1.00 31.40 H new ATOM 0 HG23 ILE A 83 7.200 -1.109 -3.254 1.00 31.40 H new ATOM 0 HD11 ILE A 83 3.169 -0.816 -2.227 1.00 73.45 H new ATOM 0 HD12 ILE A 83 3.369 -2.138 -3.401 1.00 73.45 H new ATOM 0 HD13 ILE A 83 4.635 -1.825 -2.190 1.00 73.45 H new ATOM 263 N ARG A 84 6.749 -1.161 -7.688 1.00 11.20 N ATOM 264 CA ARG A 84 7.561 -1.814 -8.715 1.00 42.23 C ATOM 265 C ARG A 84 8.568 -0.816 -9.274 1.00 12.33 C ATOM 266 O ARG A 84 9.752 -1.118 -9.409 1.00 24.43 O ATOM 267 CB ARG A 84 6.674 -2.339 -9.860 1.00 62.03 C ATOM 268 CG ARG A 84 5.576 -3.303 -9.428 1.00 53.31 C ATOM 269 CD ARG A 84 4.636 -3.647 -10.584 1.00 14.33 C ATOM 270 NE ARG A 84 5.289 -4.422 -11.644 1.00 30.23 N ATOM 271 CZ ARG A 84 5.177 -4.186 -12.962 1.00 44.13 C ATOM 272 NH1 ARG A 84 4.515 -3.139 -13.409 1.00 11.04 N ATOM 273 NH2 ARG A 84 5.746 -5.002 -13.819 1.00 22.44 N ATOM 0 H ARG A 84 5.754 -1.120 -7.909 1.00 11.20 H new ATOM 0 HA ARG A 84 8.082 -2.657 -8.262 1.00 42.23 H new ATOM 0 HB2 ARG A 84 6.214 -1.489 -10.363 1.00 62.03 H new ATOM 0 HB3 ARG A 84 7.308 -2.838 -10.593 1.00 62.03 H new ATOM 0 HG2 ARG A 84 6.026 -4.217 -9.041 1.00 53.31 H new ATOM 0 HG3 ARG A 84 5.003 -2.860 -8.613 1.00 53.31 H new ATOM 0 HD2 ARG A 84 3.787 -4.212 -10.199 1.00 14.33 H new ATOM 0 HD3 ARG A 84 4.239 -2.725 -11.008 1.00 14.33 H new ATOM 0 HE ARG A 84 5.877 -5.205 -11.357 1.00 30.23 H new ATOM 0 HH11 ARG A 84 4.078 -2.493 -12.752 1.00 11.04 H new ATOM 0 HH12 ARG A 84 4.439 -2.974 -14.413 1.00 11.04 H new ATOM 0 HH21 ARG A 84 6.270 -5.810 -13.483 1.00 22.44 H new ATOM 0 HH22 ARG A 84 5.664 -4.828 -14.821 1.00 22.44 H new ATOM 287 N GLU A 85 8.093 0.388 -9.554 1.00 41.54 N ATOM 288 CA GLU A 85 8.939 1.439 -10.105 1.00 61.01 C ATOM 289 C GLU A 85 9.961 1.903 -9.087 1.00 62.33 C ATOM 290 O GLU A 85 11.130 2.065 -9.414 1.00 10.44 O ATOM 291 CB GLU A 85 8.111 2.611 -10.610 1.00 0.34 C ATOM 292 CG GLU A 85 7.107 2.199 -11.646 1.00 65.45 C ATOM 293 CD GLU A 85 6.459 3.353 -12.343 1.00 73.34 C ATOM 294 OE1 GLU A 85 5.588 4.016 -11.757 1.00 53.23 O ATOM 295 OE2 GLU A 85 6.774 3.578 -13.526 1.00 73.30 O ATOM 0 H GLU A 85 7.122 0.664 -9.408 1.00 41.54 H new ATOM 0 HA GLU A 85 9.473 1.017 -10.957 1.00 61.01 H new ATOM 0 HB2 GLU A 85 7.593 3.075 -9.770 1.00 0.34 H new ATOM 0 HB3 GLU A 85 8.775 3.366 -11.031 1.00 0.34 H new ATOM 0 HG2 GLU A 85 7.599 1.568 -12.386 1.00 65.45 H new ATOM 0 HG3 GLU A 85 6.336 1.592 -11.172 1.00 65.45 H new ATOM 302 N TRP A 86 9.511 2.093 -7.857 1.00 21.31 N ATOM 303 CA TRP A 86 10.369 2.486 -6.742 1.00 15.52 C ATOM 304 C TRP A 86 11.470 1.440 -6.538 1.00 42.42 C ATOM 305 O TRP A 86 12.644 1.773 -6.295 1.00 32.23 O ATOM 306 CB TRP A 86 9.506 2.627 -5.473 1.00 21.34 C ATOM 307 CG TRP A 86 10.256 2.949 -4.213 1.00 54.02 C ATOM 308 CD1 TRP A 86 10.552 4.185 -3.722 1.00 63.14 C ATOM 309 CD2 TRP A 86 10.780 2.004 -3.271 1.00 22.12 C ATOM 310 NE1 TRP A 86 11.237 4.066 -2.539 1.00 20.32 N ATOM 311 CE2 TRP A 86 11.391 2.732 -2.242 1.00 52.04 C ATOM 312 CE3 TRP A 86 10.794 0.611 -3.214 1.00 42.01 C ATOM 313 CZ2 TRP A 86 12.011 2.109 -1.163 1.00 63.21 C ATOM 314 CZ3 TRP A 86 11.405 -0.002 -2.149 1.00 4.31 C ATOM 315 CH2 TRP A 86 12.008 0.745 -1.136 1.00 12.14 C ATOM 0 H TRP A 86 8.531 1.979 -7.598 1.00 21.31 H new ATOM 0 HA TRP A 86 10.846 3.442 -6.957 1.00 15.52 H new ATOM 0 HB2 TRP A 86 8.765 3.408 -5.644 1.00 21.34 H new ATOM 0 HB3 TRP A 86 8.959 1.696 -5.322 1.00 21.34 H new ATOM 0 HD1 TRP A 86 10.287 5.120 -4.194 1.00 63.14 H new ATOM 0 HE1 TRP A 86 11.577 4.842 -1.971 1.00 20.32 H new ATOM 0 HE3 TRP A 86 10.332 0.025 -3.994 1.00 42.01 H new ATOM 0 HZ2 TRP A 86 12.477 2.684 -0.376 1.00 63.21 H new ATOM 0 HZ3 TRP A 86 11.419 -1.080 -2.094 1.00 4.31 H new ATOM 0 HH2 TRP A 86 12.483 0.232 -0.313 1.00 12.14 H new ATOM 326 N ALA A 87 11.092 0.188 -6.658 1.00 63.24 N ATOM 327 CA ALA A 87 12.008 -0.914 -6.536 1.00 61.12 C ATOM 328 C ALA A 87 13.069 -0.836 -7.630 1.00 24.41 C ATOM 329 O ALA A 87 14.267 -0.893 -7.345 1.00 33.41 O ATOM 330 CB ALA A 87 11.243 -2.210 -6.634 1.00 30.42 C ATOM 0 H ALA A 87 10.129 -0.093 -6.845 1.00 63.24 H new ATOM 0 HA ALA A 87 12.509 -0.867 -5.569 1.00 61.12 H new ATOM 0 HB1 ALA A 87 11.934 -3.048 -6.542 1.00 30.42 H new ATOM 0 HB2 ALA A 87 10.505 -2.258 -5.833 1.00 30.42 H new ATOM 0 HB3 ALA A 87 10.736 -2.261 -7.598 1.00 30.42 H new ATOM 336 N ARG A 88 12.633 -0.660 -8.873 1.00 0.14 N ATOM 337 CA ARG A 88 13.562 -0.556 -10.006 1.00 42.43 C ATOM 338 C ARG A 88 14.450 0.674 -9.845 1.00 64.13 C ATOM 339 O ARG A 88 15.624 0.641 -10.167 1.00 63.44 O ATOM 340 CB ARG A 88 12.832 -0.448 -11.332 1.00 31.43 C ATOM 341 CG ARG A 88 11.867 -1.567 -11.654 1.00 34.03 C ATOM 342 CD ARG A 88 11.284 -1.381 -13.049 1.00 10.32 C ATOM 343 NE ARG A 88 10.852 0.012 -13.286 1.00 24.10 N ATOM 344 CZ ARG A 88 9.728 0.392 -13.907 1.00 61.44 C ATOM 345 NH1 ARG A 88 8.818 -0.505 -14.272 1.00 1.52 N ATOM 346 NH2 ARG A 88 9.509 1.679 -14.141 1.00 14.44 N ATOM 0 H ARG A 88 11.648 -0.586 -9.127 1.00 0.14 H new ATOM 0 HA ARG A 88 14.162 -1.466 -10.009 1.00 42.43 H new ATOM 0 HB2 ARG A 88 12.282 0.493 -11.345 1.00 31.43 H new ATOM 0 HB3 ARG A 88 13.574 -0.395 -12.129 1.00 31.43 H new ATOM 0 HG2 ARG A 88 12.380 -2.527 -11.592 1.00 34.03 H new ATOM 0 HG3 ARG A 88 11.064 -1.587 -10.917 1.00 34.03 H new ATOM 0 HD2 ARG A 88 12.029 -1.661 -13.794 1.00 10.32 H new ATOM 0 HD3 ARG A 88 10.435 -2.051 -13.180 1.00 10.32 H new ATOM 0 HE ARG A 88 11.466 0.752 -12.945 1.00 24.10 H new ATOM 0 HH11 ARG A 88 8.972 -1.495 -14.080 1.00 1.52 H new ATOM 0 HH12 ARG A 88 7.966 -0.204 -14.744 1.00 1.52 H new ATOM 0 HH21 ARG A 88 10.195 2.375 -13.848 1.00 14.44 H new ATOM 0 HH22 ARG A 88 8.654 1.973 -14.614 1.00 14.44 H new ATOM 360 N ARG A 89 13.860 1.752 -9.336 1.00 42.10 N ATOM 361 CA ARG A 89 14.554 3.014 -9.061 1.00 44.32 C ATOM 362 C ARG A 89 15.730 2.763 -8.113 1.00 34.33 C ATOM 363 O ARG A 89 16.851 3.235 -8.344 1.00 54.42 O ATOM 364 CB ARG A 89 13.568 3.990 -8.398 1.00 14.41 C ATOM 365 CG ARG A 89 14.118 5.376 -8.092 1.00 3.11 C ATOM 366 CD ARG A 89 13.131 6.183 -7.247 1.00 3.50 C ATOM 367 NE ARG A 89 11.811 6.333 -7.889 1.00 34.11 N ATOM 368 CZ ARG A 89 10.702 6.835 -7.293 1.00 42.32 C ATOM 369 NH1 ARG A 89 10.761 7.330 -6.050 1.00 3.22 N ATOM 370 NH2 ARG A 89 9.553 6.880 -7.962 1.00 73.11 N ATOM 0 H ARG A 89 12.869 1.777 -9.098 1.00 42.10 H new ATOM 0 HA ARG A 89 14.929 3.436 -9.994 1.00 44.32 H new ATOM 0 HB2 ARG A 89 12.700 4.099 -9.048 1.00 14.41 H new ATOM 0 HB3 ARG A 89 13.215 3.545 -7.467 1.00 14.41 H new ATOM 0 HG2 ARG A 89 15.067 5.286 -7.563 1.00 3.11 H new ATOM 0 HG3 ARG A 89 14.322 5.904 -9.023 1.00 3.11 H new ATOM 0 HD2 ARG A 89 13.005 5.695 -6.280 1.00 3.50 H new ATOM 0 HD3 ARG A 89 13.549 7.171 -7.054 1.00 3.50 H new ATOM 0 HE ARG A 89 11.726 6.035 -8.861 1.00 34.11 H new ATOM 0 HH11 ARG A 89 11.646 7.331 -5.543 1.00 3.22 H new ATOM 0 HH12 ARG A 89 9.921 7.706 -5.610 1.00 3.22 H new ATOM 0 HH21 ARG A 89 9.508 6.537 -8.922 1.00 73.11 H new ATOM 0 HH22 ARG A 89 8.717 7.257 -7.515 1.00 73.11 H new ATOM 384 N ASN A 90 15.466 1.988 -7.070 1.00 42.44 N ATOM 385 CA ASN A 90 16.480 1.640 -6.069 1.00 74.52 C ATOM 386 C ASN A 90 17.421 0.566 -6.568 1.00 42.03 C ATOM 387 O ASN A 90 18.534 0.410 -6.055 1.00 51.21 O ATOM 388 CB ASN A 90 15.843 1.218 -4.743 1.00 34.35 C ATOM 389 CG ASN A 90 15.342 2.385 -3.930 1.00 74.31 C ATOM 390 OD1 ASN A 90 16.069 2.957 -3.122 1.00 21.23 O ATOM 391 ND2 ASN A 90 14.114 2.742 -4.118 1.00 24.41 N ATOM 0 H ASN A 90 14.548 1.581 -6.889 1.00 42.44 H new ATOM 0 HA ASN A 90 17.065 2.543 -5.893 1.00 74.52 H new ATOM 0 HB2 ASN A 90 15.013 0.540 -4.945 1.00 34.35 H new ATOM 0 HB3 ASN A 90 16.574 0.661 -4.156 1.00 34.35 H new ATOM 0 HD21 ASN A 90 13.722 3.520 -3.587 1.00 24.41 H new ATOM 0 HD22 ASN A 90 13.537 2.246 -4.797 1.00 24.41 H new ATOM 398 N GLY A 91 16.981 -0.176 -7.545 1.00 51.03 N ATOM 399 CA GLY A 91 17.820 -1.185 -8.134 1.00 64.51 C ATOM 400 C GLY A 91 17.509 -2.550 -7.599 1.00 65.04 C ATOM 401 O GLY A 91 18.375 -3.410 -7.541 1.00 50.44 O ATOM 0 H GLY A 91 16.048 -0.103 -7.951 1.00 51.03 H new ATOM 0 HA2 GLY A 91 17.689 -1.180 -9.216 1.00 64.51 H new ATOM 0 HA3 GLY A 91 18.866 -0.948 -7.938 1.00 64.51 H new ATOM 405 N HIS A 92 16.282 -2.748 -7.190 1.00 70.21 N ATOM 406 CA HIS A 92 15.852 -4.036 -6.698 1.00 14.21 C ATOM 407 C HIS A 92 15.343 -4.817 -7.886 1.00 1.24 C ATOM 408 O HIS A 92 14.718 -4.234 -8.795 1.00 64.31 O ATOM 409 CB HIS A 92 14.701 -3.917 -5.680 1.00 5.12 C ATOM 410 CG HIS A 92 14.912 -3.010 -4.495 1.00 11.41 C ATOM 411 ND1 HIS A 92 16.138 -2.577 -4.017 1.00 23.31 N ATOM 412 CD2 HIS A 92 13.987 -2.437 -3.690 1.00 74.14 C ATOM 413 CE1 HIS A 92 15.910 -1.780 -2.969 1.00 32.32 C ATOM 414 NE2 HIS A 92 14.622 -1.668 -2.730 1.00 64.24 N ATOM 0 H HIS A 92 15.557 -2.030 -7.187 1.00 70.21 H new ATOM 0 HA HIS A 92 16.692 -4.519 -6.199 1.00 14.21 H new ATOM 0 HB2 HIS A 92 13.815 -3.573 -6.213 1.00 5.12 H new ATOM 0 HB3 HIS A 92 14.480 -4.916 -5.304 1.00 5.12 H new ATOM 0 HD2 HIS A 92 12.918 -2.561 -3.782 1.00 74.14 H new ATOM 0 HE1 HIS A 92 16.683 -1.292 -2.394 1.00 32.32 H new ATOM 0 HE2 HIS A 92 14.180 -1.125 -1.988 1.00 64.24 H new ATOM 422 N ASN A 93 15.593 -6.088 -7.921 1.00 1.31 N ATOM 423 CA ASN A 93 15.116 -6.901 -9.015 1.00 5.45 C ATOM 424 C ASN A 93 13.730 -7.405 -8.712 1.00 5.55 C ATOM 425 O ASN A 93 13.536 -8.525 -8.251 1.00 73.12 O ATOM 426 CB ASN A 93 16.064 -8.055 -9.359 1.00 72.02 C ATOM 427 CG ASN A 93 17.401 -7.607 -9.925 1.00 44.33 C ATOM 428 OD1 ASN A 93 17.512 -6.558 -10.583 1.00 34.04 O ATOM 429 ND2 ASN A 93 18.419 -8.391 -9.689 1.00 22.11 N ATOM 0 H ASN A 93 16.123 -6.592 -7.210 1.00 1.31 H new ATOM 0 HA ASN A 93 15.082 -6.268 -9.901 1.00 5.45 H new ATOM 0 HB2 ASN A 93 16.241 -8.647 -8.461 1.00 72.02 H new ATOM 0 HB3 ASN A 93 15.576 -8.710 -10.081 1.00 72.02 H new ATOM 0 HD21 ASN A 93 19.343 -8.150 -10.049 1.00 22.11 H new ATOM 0 HD22 ASN A 93 18.290 -9.244 -9.145 1.00 22.11 H new ATOM 436 N VAL A 94 12.780 -6.531 -8.898 1.00 42.21 N ATOM 437 CA VAL A 94 11.390 -6.809 -8.647 1.00 2.20 C ATOM 438 C VAL A 94 10.656 -6.877 -9.971 1.00 21.21 C ATOM 439 O VAL A 94 11.051 -6.209 -10.928 1.00 22.15 O ATOM 440 CB VAL A 94 10.772 -5.710 -7.719 1.00 64.31 C ATOM 441 CG1 VAL A 94 9.266 -5.887 -7.523 1.00 32.31 C ATOM 442 CG2 VAL A 94 11.469 -5.728 -6.370 1.00 22.41 C ATOM 0 H VAL A 94 12.953 -5.584 -9.236 1.00 42.21 H new ATOM 0 HA VAL A 94 11.293 -7.766 -8.134 1.00 2.20 H new ATOM 0 HB VAL A 94 10.924 -4.749 -8.210 1.00 64.31 H new ATOM 0 HG11 VAL A 94 8.889 -5.099 -6.872 1.00 32.31 H new ATOM 0 HG12 VAL A 94 8.764 -5.831 -8.489 1.00 32.31 H new ATOM 0 HG13 VAL A 94 9.070 -6.858 -7.069 1.00 32.31 H new ATOM 0 HG21 VAL A 94 11.036 -4.962 -5.727 1.00 22.41 H new ATOM 0 HG22 VAL A 94 11.340 -6.706 -5.907 1.00 22.41 H new ATOM 0 HG23 VAL A 94 12.532 -5.529 -6.507 1.00 22.41 H new ATOM 452 N SER A 95 9.630 -7.730 -10.025 1.00 73.51 N ATOM 453 CA SER A 95 8.795 -7.942 -11.200 1.00 32.32 C ATOM 454 C SER A 95 9.516 -8.790 -12.244 1.00 54.12 C ATOM 455 O SER A 95 9.119 -8.858 -13.419 1.00 73.34 O ATOM 456 CB SER A 95 8.252 -6.618 -11.786 1.00 63.30 C ATOM 457 OG SER A 95 7.377 -6.863 -12.874 1.00 45.34 O ATOM 0 H SER A 95 9.353 -8.305 -9.229 1.00 73.51 H new ATOM 0 HA SER A 95 7.919 -8.505 -10.876 1.00 32.32 H new ATOM 0 HB2 SER A 95 7.726 -6.062 -11.010 1.00 63.30 H new ATOM 0 HB3 SER A 95 9.083 -5.995 -12.117 1.00 63.30 H new ATOM 0 HG SER A 95 7.700 -7.633 -13.387 1.00 45.34 H new ATOM 463 N THR A 96 10.512 -9.494 -11.785 1.00 54.50 N ATOM 464 CA THR A 96 11.262 -10.390 -12.597 1.00 3.44 C ATOM 465 C THR A 96 10.434 -11.642 -12.844 1.00 62.11 C ATOM 466 O THR A 96 10.335 -12.134 -13.964 1.00 70.44 O ATOM 467 CB THR A 96 12.562 -10.722 -11.874 1.00 43.02 C ATOM 468 OG1 THR A 96 12.250 -11.029 -10.500 1.00 65.13 O ATOM 469 CG2 THR A 96 13.491 -9.530 -11.915 1.00 1.43 C ATOM 0 H THR A 96 10.826 -9.455 -10.815 1.00 54.50 H new ATOM 0 HA THR A 96 11.501 -9.941 -13.561 1.00 3.44 H new ATOM 0 HB THR A 96 13.048 -11.570 -12.356 1.00 43.02 H new ATOM 0 HG1 THR A 96 13.075 -11.247 -10.018 1.00 65.13 H new ATOM 0 HG21 THR A 96 14.418 -9.773 -11.397 1.00 1.43 H new ATOM 0 HG22 THR A 96 13.711 -9.276 -12.952 1.00 1.43 H new ATOM 0 HG23 THR A 96 13.014 -8.680 -11.426 1.00 1.43 H new ATOM 477 N ARG A 97 9.811 -12.123 -11.789 1.00 12.54 N ATOM 478 CA ARG A 97 8.897 -13.240 -11.875 1.00 11.24 C ATOM 479 C ARG A 97 7.461 -12.735 -11.941 1.00 62.33 C ATOM 480 O ARG A 97 6.516 -13.499 -12.150 1.00 71.15 O ATOM 481 CB ARG A 97 9.075 -14.205 -10.698 1.00 2.43 C ATOM 482 CG ARG A 97 10.380 -14.987 -10.726 1.00 51.20 C ATOM 483 CD ARG A 97 10.440 -16.009 -9.602 1.00 62.55 C ATOM 484 NE ARG A 97 9.298 -16.944 -9.631 1.00 2.31 N ATOM 485 CZ ARG A 97 9.121 -17.955 -8.765 1.00 5.03 C ATOM 486 NH1 ARG A 97 10.089 -18.292 -7.912 1.00 40.24 N ATOM 487 NH2 ARG A 97 7.999 -18.653 -8.780 1.00 23.30 N ATOM 0 H ARG A 97 9.925 -11.749 -10.847 1.00 12.54 H new ATOM 0 HA ARG A 97 9.123 -13.792 -12.787 1.00 11.24 H new ATOM 0 HB2 ARG A 97 9.023 -13.639 -9.768 1.00 2.43 H new ATOM 0 HB3 ARG A 97 8.243 -14.909 -10.690 1.00 2.43 H new ATOM 0 HG2 ARG A 97 10.482 -15.494 -11.686 1.00 51.20 H new ATOM 0 HG3 ARG A 97 11.220 -14.298 -10.639 1.00 51.20 H new ATOM 0 HD2 ARG A 97 11.370 -16.573 -9.676 1.00 62.55 H new ATOM 0 HD3 ARG A 97 10.457 -15.490 -8.643 1.00 62.55 H new ATOM 0 HE ARG A 97 8.595 -16.813 -10.359 1.00 2.31 H new ATOM 0 HH11 ARG A 97 10.972 -17.781 -7.914 1.00 40.24 H new ATOM 0 HH12 ARG A 97 9.947 -19.061 -7.257 1.00 40.24 H new ATOM 0 HH21 ARG A 97 7.265 -18.424 -9.450 1.00 23.30 H new ATOM 0 HH22 ARG A 97 7.867 -19.420 -8.121 1.00 23.30 H new ATOM 501 N GLY A 98 7.317 -11.440 -11.779 1.00 53.43 N ATOM 502 CA GLY A 98 6.013 -10.822 -11.835 1.00 1.52 C ATOM 503 C GLY A 98 5.329 -10.814 -10.491 1.00 4.20 C ATOM 504 O GLY A 98 4.111 -10.917 -10.406 1.00 2.44 O ATOM 0 H GLY A 98 8.087 -10.794 -11.607 1.00 53.43 H new ATOM 0 HA2 GLY A 98 6.113 -9.798 -12.196 1.00 1.52 H new ATOM 0 HA3 GLY A 98 5.391 -11.354 -12.554 1.00 1.52 H new ATOM 508 N ARG A 99 6.105 -10.711 -9.444 1.00 44.02 N ATOM 509 CA ARG A 99 5.559 -10.670 -8.115 1.00 54.21 C ATOM 510 C ARG A 99 6.260 -9.564 -7.352 1.00 42.33 C ATOM 511 O ARG A 99 7.380 -9.176 -7.720 1.00 65.21 O ATOM 512 CB ARG A 99 5.721 -12.038 -7.417 1.00 75.02 C ATOM 513 CG ARG A 99 5.012 -12.137 -6.073 1.00 42.05 C ATOM 514 CD ARG A 99 5.099 -13.529 -5.482 1.00 11.43 C ATOM 515 NE ARG A 99 4.289 -13.654 -4.255 1.00 31.13 N ATOM 516 CZ ARG A 99 4.152 -14.774 -3.524 1.00 12.02 C ATOM 517 NH1 ARG A 99 4.793 -15.887 -3.871 1.00 21.22 N ATOM 518 NH2 ARG A 99 3.360 -14.774 -2.455 1.00 44.40 N ATOM 0 H ARG A 99 7.122 -10.654 -9.488 1.00 44.02 H new ATOM 0 HA ARG A 99 4.490 -10.462 -8.150 1.00 54.21 H new ATOM 0 HB2 ARG A 99 5.339 -12.818 -8.076 1.00 75.02 H new ATOM 0 HB3 ARG A 99 6.783 -12.236 -7.271 1.00 75.02 H new ATOM 0 HG2 ARG A 99 5.452 -11.421 -5.379 1.00 42.05 H new ATOM 0 HG3 ARG A 99 3.965 -11.861 -6.195 1.00 42.05 H new ATOM 0 HD2 ARG A 99 4.760 -14.258 -6.218 1.00 11.43 H new ATOM 0 HD3 ARG A 99 6.139 -13.764 -5.257 1.00 11.43 H new ATOM 0 HE ARG A 99 3.792 -12.823 -3.935 1.00 31.13 H new ATOM 0 HH11 ARG A 99 5.393 -15.894 -4.696 1.00 21.22 H new ATOM 0 HH12 ARG A 99 4.685 -16.733 -3.312 1.00 21.22 H new ATOM 0 HH21 ARG A 99 2.859 -13.926 -2.192 1.00 44.40 H new ATOM 0 HH22 ARG A 99 3.254 -15.622 -1.899 1.00 44.40 H new ATOM 532 N ILE A 100 5.606 -9.022 -6.349 1.00 74.54 N ATOM 533 CA ILE A 100 6.181 -7.961 -5.568 1.00 32.10 C ATOM 534 C ILE A 100 6.540 -8.482 -4.179 1.00 35.13 C ATOM 535 O ILE A 100 5.649 -8.915 -3.423 1.00 2.03 O ATOM 536 CB ILE A 100 5.209 -6.758 -5.416 1.00 52.22 C ATOM 537 CG1 ILE A 100 4.756 -6.244 -6.793 1.00 13.14 C ATOM 538 CG2 ILE A 100 5.898 -5.640 -4.632 1.00 11.34 C ATOM 539 CD1 ILE A 100 3.733 -5.124 -6.728 1.00 41.02 C ATOM 0 H ILE A 100 4.670 -9.304 -6.057 1.00 74.54 H new ATOM 0 HA ILE A 100 7.073 -7.617 -6.092 1.00 32.10 H new ATOM 0 HB ILE A 100 4.324 -7.088 -4.872 1.00 52.22 H new ATOM 0 HG12 ILE A 100 5.629 -5.893 -7.344 1.00 13.14 H new ATOM 0 HG13 ILE A 100 4.335 -7.075 -7.359 1.00 13.14 H new ATOM 0 HG21 ILE A 100 5.216 -4.796 -4.526 1.00 11.34 H new ATOM 0 HG22 ILE A 100 6.178 -6.007 -3.645 1.00 11.34 H new ATOM 0 HG23 ILE A 100 6.792 -5.319 -5.166 1.00 11.34 H new ATOM 0 HD11 ILE A 100 3.465 -4.817 -7.739 1.00 41.02 H new ATOM 0 HD12 ILE A 100 2.842 -5.475 -6.207 1.00 41.02 H new ATOM 0 HD13 ILE A 100 4.157 -4.275 -6.191 1.00 41.02 H new ATOM 551 N PRO A 101 7.840 -8.503 -3.848 1.00 33.41 N ATOM 552 CA PRO A 101 8.316 -8.881 -2.525 1.00 41.31 C ATOM 553 C PRO A 101 7.722 -8.020 -1.434 1.00 30.53 C ATOM 554 O PRO A 101 7.775 -6.783 -1.490 1.00 62.10 O ATOM 555 CB PRO A 101 9.828 -8.664 -2.605 1.00 33.41 C ATOM 556 CG PRO A 101 10.141 -8.766 -4.048 1.00 62.15 C ATOM 557 CD PRO A 101 8.958 -8.194 -4.754 1.00 50.02 C ATOM 0 HA PRO A 101 8.033 -9.903 -2.273 1.00 41.31 H new ATOM 0 HB2 PRO A 101 10.111 -7.690 -2.205 1.00 33.41 H new ATOM 0 HB3 PRO A 101 10.368 -9.415 -2.028 1.00 33.41 H new ATOM 0 HG2 PRO A 101 11.049 -8.214 -4.293 1.00 62.15 H new ATOM 0 HG3 PRO A 101 10.309 -9.802 -4.341 1.00 62.15 H new ATOM 0 HD2 PRO A 101 9.064 -7.121 -4.911 1.00 50.02 H new ATOM 0 HD3 PRO A 101 8.817 -8.647 -5.735 1.00 50.02 H new ATOM 565 N ALA A 102 7.174 -8.678 -0.442 1.00 31.32 N ATOM 566 CA ALA A 102 6.585 -8.038 0.713 1.00 31.55 C ATOM 567 C ALA A 102 7.652 -7.283 1.476 1.00 41.51 C ATOM 568 O ALA A 102 7.377 -6.243 2.080 1.00 23.24 O ATOM 569 CB ALA A 102 5.924 -9.067 1.606 1.00 72.22 C ATOM 0 H ALA A 102 7.123 -9.696 -0.413 1.00 31.32 H new ATOM 0 HA ALA A 102 5.822 -7.334 0.380 1.00 31.55 H new ATOM 0 HB1 ALA A 102 5.485 -8.570 2.471 1.00 72.22 H new ATOM 0 HB2 ALA A 102 5.142 -9.584 1.049 1.00 72.22 H new ATOM 0 HB3 ALA A 102 6.668 -9.789 1.941 1.00 72.22 H new ATOM 575 N ASP A 103 8.887 -7.797 1.407 1.00 52.11 N ATOM 576 CA ASP A 103 10.049 -7.139 2.031 1.00 3.31 C ATOM 577 C ASP A 103 10.191 -5.773 1.400 1.00 62.22 C ATOM 578 O ASP A 103 10.401 -4.762 2.088 1.00 53.43 O ATOM 579 CB ASP A 103 11.370 -7.892 1.768 1.00 12.13 C ATOM 580 CG ASP A 103 11.325 -9.383 1.983 1.00 3.42 C ATOM 581 OD1 ASP A 103 11.257 -10.123 0.977 1.00 0.22 O ATOM 582 OD2 ASP A 103 11.361 -9.850 3.133 1.00 50.40 O ATOM 0 H ASP A 103 9.110 -8.668 0.925 1.00 52.11 H new ATOM 0 HA ASP A 103 9.877 -7.106 3.107 1.00 3.31 H new ATOM 0 HB2 ASP A 103 11.678 -7.701 0.740 1.00 12.13 H new ATOM 0 HB3 ASP A 103 12.141 -7.473 2.415 1.00 12.13 H new ATOM 587 N VAL A 104 10.016 -5.748 0.077 1.00 63.42 N ATOM 588 CA VAL A 104 10.114 -4.521 -0.698 1.00 24.13 C ATOM 589 C VAL A 104 8.962 -3.586 -0.366 1.00 32.32 C ATOM 590 O VAL A 104 9.157 -2.395 -0.211 1.00 54.05 O ATOM 591 CB VAL A 104 10.178 -4.815 -2.230 1.00 35.04 C ATOM 592 CG1 VAL A 104 9.936 -3.558 -3.060 1.00 25.35 C ATOM 593 CG2 VAL A 104 11.533 -5.407 -2.581 1.00 5.00 C ATOM 0 H VAL A 104 9.804 -6.576 -0.480 1.00 63.42 H new ATOM 0 HA VAL A 104 11.046 -4.026 -0.425 1.00 24.13 H new ATOM 0 HB VAL A 104 9.387 -5.527 -2.466 1.00 35.04 H new ATOM 0 HG11 VAL A 104 9.989 -3.806 -4.120 1.00 25.35 H new ATOM 0 HG12 VAL A 104 8.950 -3.155 -2.831 1.00 25.35 H new ATOM 0 HG13 VAL A 104 10.696 -2.814 -2.823 1.00 25.35 H new ATOM 0 HG21 VAL A 104 11.575 -5.611 -3.651 1.00 5.00 H new ATOM 0 HG22 VAL A 104 12.319 -4.700 -2.316 1.00 5.00 H new ATOM 0 HG23 VAL A 104 11.679 -6.335 -2.029 1.00 5.00 H new ATOM 603 N ILE A 105 7.774 -4.143 -0.222 1.00 1.13 N ATOM 604 CA ILE A 105 6.589 -3.361 0.129 1.00 22.23 C ATOM 605 C ILE A 105 6.778 -2.677 1.488 1.00 53.34 C ATOM 606 O ILE A 105 6.497 -1.484 1.641 1.00 43.21 O ATOM 607 CB ILE A 105 5.314 -4.245 0.141 1.00 72.42 C ATOM 608 CG1 ILE A 105 5.119 -4.868 -1.244 1.00 63.21 C ATOM 609 CG2 ILE A 105 4.077 -3.429 0.552 1.00 45.14 C ATOM 610 CD1 ILE A 105 3.941 -5.823 -1.347 1.00 32.33 C ATOM 0 H ILE A 105 7.597 -5.140 -0.342 1.00 1.13 H new ATOM 0 HA ILE A 105 6.459 -2.593 -0.634 1.00 22.23 H new ATOM 0 HB ILE A 105 5.440 -5.038 0.878 1.00 72.42 H new ATOM 0 HG12 ILE A 105 4.986 -4.068 -1.973 1.00 63.21 H new ATOM 0 HG13 ILE A 105 6.028 -5.402 -1.519 1.00 63.21 H new ATOM 0 HG21 ILE A 105 3.199 -4.075 0.552 1.00 45.14 H new ATOM 0 HG22 ILE A 105 4.226 -3.020 1.551 1.00 45.14 H new ATOM 0 HG23 ILE A 105 3.928 -2.613 -0.155 1.00 45.14 H new ATOM 0 HD11 ILE A 105 3.879 -6.216 -2.362 1.00 32.33 H new ATOM 0 HD12 ILE A 105 4.078 -6.647 -0.646 1.00 32.33 H new ATOM 0 HD13 ILE A 105 3.020 -5.292 -1.107 1.00 32.33 H new ATOM 622 N ASP A 106 7.309 -3.411 2.451 1.00 73.30 N ATOM 623 CA ASP A 106 7.551 -2.845 3.774 1.00 14.22 C ATOM 624 C ASP A 106 8.629 -1.780 3.700 1.00 3.53 C ATOM 625 O ASP A 106 8.507 -0.726 4.302 1.00 23.12 O ATOM 626 CB ASP A 106 7.914 -3.932 4.786 1.00 12.45 C ATOM 627 CG ASP A 106 8.336 -3.368 6.126 1.00 32.01 C ATOM 628 OD1 ASP A 106 7.457 -2.978 6.939 1.00 75.02 O ATOM 629 OD2 ASP A 106 9.553 -3.317 6.398 1.00 3.33 O ATOM 0 H ASP A 106 7.579 -4.389 2.348 1.00 73.30 H new ATOM 0 HA ASP A 106 6.629 -2.377 4.120 1.00 14.22 H new ATOM 0 HB2 ASP A 106 7.057 -4.591 4.928 1.00 12.45 H new ATOM 0 HB3 ASP A 106 8.722 -4.542 4.383 1.00 12.45 H new ATOM 634 N ALA A 107 9.651 -2.042 2.901 1.00 4.41 N ATOM 635 CA ALA A 107 10.726 -1.083 2.677 1.00 14.31 C ATOM 636 C ALA A 107 10.170 0.194 2.031 1.00 22.31 C ATOM 637 O ALA A 107 10.517 1.299 2.421 1.00 44.01 O ATOM 638 CB ALA A 107 11.803 -1.703 1.807 1.00 71.02 C ATOM 0 H ALA A 107 9.761 -2.919 2.392 1.00 4.41 H new ATOM 0 HA ALA A 107 11.170 -0.815 3.636 1.00 14.31 H new ATOM 0 HB1 ALA A 107 12.602 -0.979 1.645 1.00 71.02 H new ATOM 0 HB2 ALA A 107 12.208 -2.585 2.303 1.00 71.02 H new ATOM 0 HB3 ALA A 107 11.374 -1.991 0.847 1.00 71.02 H new ATOM 644 N TYR A 108 9.277 0.013 1.072 1.00 4.11 N ATOM 645 CA TYR A 108 8.597 1.104 0.377 1.00 61.24 C ATOM 646 C TYR A 108 7.782 1.945 1.353 1.00 61.13 C ATOM 647 O TYR A 108 7.754 3.166 1.261 1.00 43.23 O ATOM 648 CB TYR A 108 7.691 0.518 -0.724 1.00 35.42 C ATOM 649 CG TYR A 108 6.805 1.514 -1.452 1.00 54.33 C ATOM 650 CD1 TYR A 108 7.279 2.231 -2.533 1.00 51.24 C ATOM 651 CD2 TYR A 108 5.481 1.711 -1.068 1.00 74.03 C ATOM 652 CE1 TYR A 108 6.471 3.117 -3.216 1.00 73.40 C ATOM 653 CE2 TYR A 108 4.668 2.597 -1.740 1.00 3.41 C ATOM 654 CZ TYR A 108 5.167 3.297 -2.815 1.00 35.24 C ATOM 655 OH TYR A 108 4.350 4.168 -3.501 1.00 43.14 O ATOM 0 H TYR A 108 8.996 -0.912 0.746 1.00 4.11 H new ATOM 0 HA TYR A 108 9.342 1.756 -0.078 1.00 61.24 H new ATOM 0 HB2 TYR A 108 8.322 0.017 -1.458 1.00 35.42 H new ATOM 0 HB3 TYR A 108 7.055 -0.246 -0.276 1.00 35.42 H new ATOM 0 HD1 TYR A 108 8.302 2.096 -2.850 1.00 51.24 H new ATOM 0 HD2 TYR A 108 5.085 1.159 -0.228 1.00 74.03 H new ATOM 0 HE1 TYR A 108 6.860 3.666 -4.061 1.00 73.40 H new ATOM 0 HE2 TYR A 108 3.645 2.742 -1.425 1.00 3.41 H new ATOM 0 HH TYR A 108 3.607 4.443 -2.924 1.00 43.14 H new ATOM 665 N HIS A 109 7.133 1.287 2.279 1.00 73.44 N ATOM 666 CA HIS A 109 6.325 1.973 3.265 1.00 20.33 C ATOM 667 C HIS A 109 7.158 2.587 4.386 1.00 44.34 C ATOM 668 O HIS A 109 6.752 3.580 4.994 1.00 5.23 O ATOM 669 CB HIS A 109 5.205 1.074 3.801 1.00 25.24 C ATOM 670 CG HIS A 109 4.055 0.937 2.845 1.00 2.31 C ATOM 671 ND1 HIS A 109 2.903 1.684 2.922 1.00 23.33 N ATOM 672 CD2 HIS A 109 3.902 0.139 1.764 1.00 60.55 C ATOM 673 CE1 HIS A 109 2.112 1.330 1.918 1.00 51.14 C ATOM 674 NE2 HIS A 109 2.668 0.396 1.178 1.00 73.42 N ATOM 0 H HIS A 109 7.146 0.272 2.374 1.00 73.44 H new ATOM 0 HA HIS A 109 5.850 2.809 2.752 1.00 20.33 H new ATOM 0 HB2 HIS A 109 5.611 0.086 4.016 1.00 25.24 H new ATOM 0 HB3 HIS A 109 4.840 1.481 4.744 1.00 25.24 H new ATOM 0 HD1 HIS A 109 2.693 2.389 3.629 1.00 23.33 H new ATOM 0 HD2 HIS A 109 4.624 -0.583 1.412 1.00 60.55 H new ATOM 0 HE1 HIS A 109 1.136 1.754 1.732 1.00 51.14 H new ATOM 682 N ALA A 110 8.315 2.027 4.643 1.00 60.32 N ATOM 683 CA ALA A 110 9.203 2.550 5.670 1.00 12.22 C ATOM 684 C ALA A 110 10.026 3.727 5.155 1.00 33.03 C ATOM 685 O ALA A 110 10.359 4.643 5.904 1.00 21.25 O ATOM 686 CB ALA A 110 10.114 1.455 6.190 1.00 31.30 C ATOM 0 H ALA A 110 8.671 1.205 4.156 1.00 60.32 H new ATOM 0 HA ALA A 110 8.583 2.913 6.490 1.00 12.22 H new ATOM 0 HB1 ALA A 110 10.772 1.863 6.957 1.00 31.30 H new ATOM 0 HB2 ALA A 110 9.512 0.653 6.617 1.00 31.30 H new ATOM 0 HB3 ALA A 110 10.714 1.061 5.370 1.00 31.30 H new ATOM 692 N ALA A 111 10.380 3.686 3.894 1.00 72.42 N ATOM 693 CA ALA A 111 11.164 4.741 3.285 1.00 1.25 C ATOM 694 C ALA A 111 10.280 5.805 2.676 1.00 21.24 C ATOM 695 O ALA A 111 9.215 5.503 2.129 1.00 42.32 O ATOM 696 CB ALA A 111 12.085 4.176 2.231 1.00 50.14 C ATOM 0 H ALA A 111 10.136 2.925 3.260 1.00 72.42 H new ATOM 0 HA ALA A 111 11.761 5.202 4.072 1.00 1.25 H new ATOM 0 HB1 ALA A 111 12.666 4.983 1.785 1.00 50.14 H new ATOM 0 HB2 ALA A 111 12.760 3.453 2.688 1.00 50.14 H new ATOM 0 HB3 ALA A 111 11.495 3.683 1.458 1.00 50.14 H new ATOM 702 N ASP A 112 10.713 7.028 2.768 1.00 11.44 N ATOM 703 CA ASP A 112 10.028 8.154 2.178 1.00 1.42 C ATOM 704 C ASP A 112 11.041 9.206 1.878 1.00 23.12 C ATOM 705 O ASP A 112 11.357 9.422 0.701 1.00 23.33 O ATOM 706 CB ASP A 112 8.929 8.717 3.087 1.00 61.25 C ATOM 707 CG ASP A 112 8.283 9.974 2.523 1.00 63.41 C ATOM 708 OD1 ASP A 112 8.449 11.059 3.119 1.00 63.03 O ATOM 709 OD2 ASP A 112 7.586 9.899 1.476 1.00 54.01 O ATOM 710 OXT ASP A 112 11.604 9.772 2.826 1.00 37.15 O ATOM 0 H ASP A 112 11.568 7.282 3.263 1.00 11.44 H new ATOM 0 HA ASP A 112 9.531 7.821 1.267 1.00 1.42 H new ATOM 0 HB2 ASP A 112 8.163 7.956 3.237 1.00 61.25 H new ATOM 0 HB3 ASP A 112 9.353 8.940 4.066 1.00 61.25 H new TER 715 ASP A 112