USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0522 USER MOD Single : A 68 SER OG : rot 180:sc=-0.000502 USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 90 ASN : amide:sc= 1.18 K(o=1.2,f=-0.013) USER MOD Single : A 92 HIS :FLIP no HD1:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 158:sc= -1.78! USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0878 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc=-0.00818 X(o=-0.0082,f=-0.091) USER MOD Single : A 112 THR OG1 : rot 156:sc= 0.801 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -20.441 21.237 6.552 1.00 11.00 N ATOM 2 CA MET A 65 -20.209 21.400 5.118 1.00 43.05 C ATOM 3 C MET A 65 -19.347 20.274 4.599 1.00 11.21 C ATOM 4 O MET A 65 -19.843 19.334 3.984 1.00 52.11 O ATOM 5 CB MET A 65 -19.564 22.762 4.777 1.00 73.35 C ATOM 6 CG MET A 65 -20.374 23.992 5.171 1.00 4.02 C ATOM 7 SD MET A 65 -20.545 24.192 6.958 1.00 32.41 S ATOM 8 CE MET A 65 -21.491 25.713 7.035 1.00 2.34 C ATOM 0 HA MET A 65 -21.183 21.371 4.629 1.00 43.05 H new ATOM 0 HB2 MET A 65 -18.592 22.817 5.268 1.00 73.35 H new ATOM 0 HB3 MET A 65 -19.381 22.798 3.703 1.00 73.35 H new ATOM 0 HG2 MET A 65 -19.897 24.880 4.757 1.00 4.02 H new ATOM 0 HG3 MET A 65 -21.366 23.924 4.723 1.00 4.02 H new ATOM 0 HE1 MET A 65 -21.679 25.972 8.077 1.00 2.34 H new ATOM 0 HE2 MET A 65 -20.929 26.516 6.557 1.00 2.34 H new ATOM 0 HE3 MET A 65 -22.441 25.577 6.518 1.00 2.34 H new ATOM 18 N SER A 66 -18.082 20.342 4.867 1.00 2.01 N ATOM 19 CA SER A 66 -17.168 19.344 4.428 1.00 22.30 C ATOM 20 C SER A 66 -16.717 18.494 5.621 1.00 31.42 C ATOM 21 O SER A 66 -16.953 17.267 5.677 1.00 42.14 O ATOM 22 CB SER A 66 -16.010 20.055 3.745 1.00 41.10 C ATOM 23 OG SER A 66 -15.505 21.098 4.582 1.00 61.52 O ATOM 0 H SER A 66 -17.654 21.098 5.401 1.00 2.01 H new ATOM 0 HA SER A 66 -17.629 18.659 3.717 1.00 22.30 H new ATOM 0 HB2 SER A 66 -15.217 19.341 3.523 1.00 41.10 H new ATOM 0 HB3 SER A 66 -16.340 20.471 2.793 1.00 41.10 H new ATOM 0 HG SER A 66 -14.759 21.547 4.132 1.00 61.52 H new ATOM 29 N GLY A 67 -16.109 19.137 6.580 1.00 34.55 N ATOM 30 CA GLY A 67 -15.704 18.472 7.769 1.00 11.34 C ATOM 31 C GLY A 67 -14.288 18.757 8.121 1.00 12.13 C ATOM 32 O GLY A 67 -13.953 19.892 8.460 1.00 63.32 O ATOM 0 H GLY A 67 -15.885 20.132 6.552 1.00 34.55 H new ATOM 0 HA2 GLY A 67 -16.349 18.779 8.592 1.00 11.34 H new ATOM 0 HA3 GLY A 67 -15.836 17.397 7.644 1.00 11.34 H new ATOM 36 N SER A 68 -13.445 17.757 8.020 1.00 4.22 N ATOM 37 CA SER A 68 -12.066 17.897 8.411 1.00 70.22 C ATOM 38 C SER A 68 -11.145 17.113 7.471 1.00 31.04 C ATOM 39 O SER A 68 -11.066 15.880 7.539 1.00 33.40 O ATOM 40 CB SER A 68 -11.883 17.401 9.856 1.00 63.14 C ATOM 41 OG SER A 68 -12.818 18.026 10.747 1.00 20.40 O ATOM 0 H SER A 68 -13.694 16.833 7.668 1.00 4.22 H new ATOM 0 HA SER A 68 -11.797 18.952 8.350 1.00 70.22 H new ATOM 0 HB2 SER A 68 -12.013 16.319 9.890 1.00 63.14 H new ATOM 0 HB3 SER A 68 -10.866 17.610 10.188 1.00 63.14 H new ATOM 0 HG SER A 68 -12.678 17.690 11.657 1.00 20.40 H new ATOM 47 N GLY A 69 -10.491 17.814 6.574 1.00 23.33 N ATOM 48 CA GLY A 69 -9.515 17.190 5.722 1.00 24.14 C ATOM 49 C GLY A 69 -10.065 16.684 4.419 1.00 11.14 C ATOM 50 O GLY A 69 -10.384 17.485 3.532 1.00 0.20 O ATOM 0 H GLY A 69 -10.619 18.814 6.418 1.00 23.33 H new ATOM 0 HA2 GLY A 69 -8.721 17.907 5.514 1.00 24.14 H new ATOM 0 HA3 GLY A 69 -9.061 16.357 6.259 1.00 24.14 H new ATOM 54 N ARG A 70 -10.198 15.352 4.326 1.00 1.00 N ATOM 55 CA ARG A 70 -10.588 14.623 3.101 1.00 5.03 C ATOM 56 C ARG A 70 -9.449 14.629 2.079 1.00 33.45 C ATOM 57 O ARG A 70 -8.923 15.688 1.707 1.00 24.11 O ATOM 58 CB ARG A 70 -11.911 15.131 2.493 1.00 13.02 C ATOM 59 CG ARG A 70 -13.129 14.897 3.372 1.00 32.23 C ATOM 60 CD ARG A 70 -13.430 13.415 3.526 1.00 51.43 C ATOM 61 NE ARG A 70 -14.576 13.180 4.409 1.00 33.10 N ATOM 62 CZ ARG A 70 -15.537 12.264 4.203 1.00 35.32 C ATOM 63 NH1 ARG A 70 -15.559 11.538 3.088 1.00 71.13 N ATOM 64 NH2 ARG A 70 -16.481 12.087 5.117 1.00 11.31 N ATOM 0 H ARG A 70 -10.034 14.732 5.119 1.00 1.00 H new ATOM 0 HA ARG A 70 -10.776 13.590 3.393 1.00 5.03 H new ATOM 0 HB2 ARG A 70 -11.820 16.199 2.293 1.00 13.02 H new ATOM 0 HB3 ARG A 70 -12.069 14.640 1.533 1.00 13.02 H new ATOM 0 HG2 ARG A 70 -12.960 15.339 4.354 1.00 32.23 H new ATOM 0 HG3 ARG A 70 -13.993 15.402 2.940 1.00 32.23 H new ATOM 0 HD2 ARG A 70 -13.631 12.982 2.546 1.00 51.43 H new ATOM 0 HD3 ARG A 70 -12.553 12.906 3.926 1.00 51.43 H new ATOM 0 HE ARG A 70 -14.650 13.758 5.246 1.00 33.10 H new ATOM 0 HH11 ARG A 70 -14.840 11.674 2.377 1.00 71.13 H new ATOM 0 HH12 ARG A 70 -16.294 10.846 2.944 1.00 71.13 H new ATOM 0 HH21 ARG A 70 -16.475 12.645 5.971 1.00 11.31 H new ATOM 0 HH22 ARG A 70 -17.213 11.393 4.966 1.00 11.31 H new ATOM 78 N GLY A 71 -9.040 13.449 1.663 1.00 51.53 N ATOM 79 CA GLY A 71 -7.933 13.318 0.741 1.00 34.42 C ATOM 80 C GLY A 71 -6.631 13.271 1.500 1.00 23.22 C ATOM 81 O GLY A 71 -6.019 12.194 1.657 1.00 72.52 O ATOM 0 H GLY A 71 -9.459 12.565 1.950 1.00 51.53 H new ATOM 0 HA2 GLY A 71 -8.050 12.412 0.147 1.00 34.42 H new ATOM 0 HA3 GLY A 71 -7.928 14.157 0.045 1.00 34.42 H new ATOM 85 N ARG A 72 -6.229 14.439 2.000 1.00 0.21 N ATOM 86 CA ARG A 72 -5.032 14.654 2.837 1.00 50.42 C ATOM 87 C ARG A 72 -3.739 14.505 2.033 1.00 62.32 C ATOM 88 O ARG A 72 -3.000 15.468 1.841 1.00 31.34 O ATOM 89 CB ARG A 72 -4.990 13.718 4.065 1.00 74.53 C ATOM 90 CG ARG A 72 -6.193 13.791 4.990 1.00 72.31 C ATOM 91 CD ARG A 72 -6.029 12.813 6.139 1.00 52.51 C ATOM 92 NE ARG A 72 -7.197 12.770 7.018 1.00 3.31 N ATOM 93 CZ ARG A 72 -7.188 12.332 8.282 1.00 74.30 C ATOM 94 NH1 ARG A 72 -6.042 11.981 8.857 1.00 44.23 N ATOM 95 NH2 ARG A 72 -8.322 12.262 8.966 1.00 31.21 N ATOM 0 H ARG A 72 -6.745 15.302 1.830 1.00 0.21 H new ATOM 0 HA ARG A 72 -5.106 15.680 3.197 1.00 50.42 H new ATOM 0 HB2 ARG A 72 -4.887 12.692 3.713 1.00 74.53 H new ATOM 0 HB3 ARG A 72 -4.095 13.948 4.644 1.00 74.53 H new ATOM 0 HG2 ARG A 72 -6.302 14.804 5.377 1.00 72.31 H new ATOM 0 HG3 ARG A 72 -7.103 13.562 4.435 1.00 72.31 H new ATOM 0 HD2 ARG A 72 -5.845 11.816 5.738 1.00 52.51 H new ATOM 0 HD3 ARG A 72 -5.151 13.089 6.723 1.00 52.51 H new ATOM 0 HE ARG A 72 -8.085 13.099 6.639 1.00 3.31 H new ATOM 0 HH11 ARG A 72 -5.168 12.046 8.334 1.00 44.23 H new ATOM 0 HH12 ARG A 72 -6.036 11.647 9.821 1.00 44.23 H new ATOM 0 HH21 ARG A 72 -9.200 12.542 8.528 1.00 31.21 H new ATOM 0 HH22 ARG A 72 -8.316 11.928 9.930 1.00 31.21 H new ATOM 109 N GLY A 73 -3.489 13.316 1.572 1.00 60.40 N ATOM 110 CA GLY A 73 -2.282 13.008 0.864 1.00 74.43 C ATOM 111 C GLY A 73 -2.161 11.522 0.680 1.00 40.35 C ATOM 112 O GLY A 73 -1.273 10.878 1.236 1.00 34.14 O ATOM 0 H GLY A 73 -4.123 12.524 1.678 1.00 60.40 H new ATOM 0 HA2 GLY A 73 -2.283 13.504 -0.106 1.00 74.43 H new ATOM 0 HA3 GLY A 73 -1.421 13.386 1.415 1.00 74.43 H new ATOM 116 N ALA A 74 -3.074 10.979 -0.074 1.00 42.52 N ATOM 117 CA ALA A 74 -3.129 9.560 -0.328 1.00 5.02 C ATOM 118 C ALA A 74 -2.511 9.271 -1.664 1.00 60.32 C ATOM 119 O ALA A 74 -2.134 10.187 -2.399 1.00 15.52 O ATOM 120 CB ALA A 74 -4.570 9.077 -0.293 1.00 54.14 C ATOM 0 H ALA A 74 -3.811 11.511 -0.537 1.00 42.52 H new ATOM 0 HA ALA A 74 -2.572 9.031 0.445 1.00 5.02 H new ATOM 0 HB1 ALA A 74 -4.599 8.005 -0.486 1.00 54.14 H new ATOM 0 HB2 ALA A 74 -4.998 9.281 0.688 1.00 54.14 H new ATOM 0 HB3 ALA A 74 -5.147 9.599 -1.056 1.00 54.14 H new ATOM 126 N ILE A 75 -2.396 8.029 -1.980 1.00 74.54 N ATOM 127 CA ILE A 75 -1.796 7.625 -3.213 1.00 42.12 C ATOM 128 C ILE A 75 -2.870 7.531 -4.273 1.00 64.33 C ATOM 129 O ILE A 75 -3.846 6.784 -4.133 1.00 71.22 O ATOM 130 CB ILE A 75 -1.065 6.289 -3.034 1.00 51.22 C ATOM 131 CG1 ILE A 75 -0.099 6.426 -1.849 1.00 71.41 C ATOM 132 CG2 ILE A 75 -0.300 5.935 -4.313 1.00 23.14 C ATOM 133 CD1 ILE A 75 0.482 5.135 -1.350 1.00 21.40 C ATOM 0 H ILE A 75 -2.715 7.259 -1.392 1.00 74.54 H new ATOM 0 HA ILE A 75 -1.057 8.361 -3.528 1.00 42.12 H new ATOM 0 HB ILE A 75 -1.779 5.490 -2.837 1.00 51.22 H new ATOM 0 HG12 ILE A 75 0.718 7.086 -2.141 1.00 71.41 H new ATOM 0 HG13 ILE A 75 -0.624 6.913 -1.027 1.00 71.41 H new ATOM 0 HG21 ILE A 75 0.216 4.985 -4.177 1.00 23.14 H new ATOM 0 HG22 ILE A 75 -1.000 5.852 -5.144 1.00 23.14 H new ATOM 0 HG23 ILE A 75 0.429 6.716 -4.529 1.00 23.14 H new ATOM 0 HD11 ILE A 75 1.151 5.336 -0.513 1.00 21.40 H new ATOM 0 HD12 ILE A 75 -0.322 4.477 -1.021 1.00 21.40 H new ATOM 0 HD13 ILE A 75 1.040 4.653 -2.153 1.00 21.40 H new ATOM 145 N ASP A 76 -2.713 8.322 -5.285 1.00 21.22 N ATOM 146 CA ASP A 76 -3.683 8.415 -6.373 1.00 55.01 C ATOM 147 C ASP A 76 -3.263 7.516 -7.520 1.00 64.51 C ATOM 148 O ASP A 76 -4.091 6.983 -8.267 1.00 44.22 O ATOM 149 CB ASP A 76 -3.777 9.867 -6.853 1.00 54.43 C ATOM 150 CG ASP A 76 -4.842 10.077 -7.901 1.00 23.34 C ATOM 151 OD1 ASP A 76 -4.549 9.963 -9.107 1.00 41.44 O ATOM 152 OD2 ASP A 76 -5.998 10.372 -7.531 1.00 52.51 O ATOM 0 H ASP A 76 -1.906 8.935 -5.398 1.00 21.22 H new ATOM 0 HA ASP A 76 -4.660 8.092 -6.013 1.00 55.01 H new ATOM 0 HB2 ASP A 76 -3.983 10.513 -5.999 1.00 54.43 H new ATOM 0 HB3 ASP A 76 -2.812 10.173 -7.258 1.00 54.43 H new ATOM 157 N ARG A 77 -1.973 7.321 -7.631 1.00 74.33 N ATOM 158 CA ARG A 77 -1.402 6.516 -8.692 1.00 23.41 C ATOM 159 C ARG A 77 -1.403 5.050 -8.286 1.00 13.14 C ATOM 160 O ARG A 77 -1.733 4.721 -7.132 1.00 33.03 O ATOM 161 CB ARG A 77 0.009 7.013 -8.997 1.00 30.21 C ATOM 162 CG ARG A 77 0.023 8.478 -9.381 1.00 33.23 C ATOM 163 CD ARG A 77 1.413 9.044 -9.462 1.00 40.21 C ATOM 164 NE ARG A 77 1.362 10.502 -9.591 1.00 23.11 N ATOM 165 CZ ARG A 77 1.895 11.367 -8.722 1.00 11.43 C ATOM 166 NH1 ARG A 77 2.705 10.936 -7.750 1.00 3.21 N ATOM 167 NH2 ARG A 77 1.638 12.663 -8.842 1.00 60.23 N ATOM 0 H ARG A 77 -1.285 7.715 -6.990 1.00 74.33 H new ATOM 0 HA ARG A 77 -2.002 6.610 -9.597 1.00 23.41 H new ATOM 0 HB2 ARG A 77 0.644 6.861 -8.124 1.00 30.21 H new ATOM 0 HB3 ARG A 77 0.435 6.421 -9.808 1.00 30.21 H new ATOM 0 HG2 ARG A 77 -0.472 8.601 -10.344 1.00 33.23 H new ATOM 0 HG3 ARG A 77 -0.554 9.046 -8.651 1.00 33.23 H new ATOM 0 HD2 ARG A 77 1.977 8.771 -8.570 1.00 40.21 H new ATOM 0 HD3 ARG A 77 1.938 8.615 -10.315 1.00 40.21 H new ATOM 0 HE ARG A 77 0.884 10.887 -10.406 1.00 23.11 H new ATOM 0 HH11 ARG A 77 2.920 9.942 -7.668 1.00 3.21 H new ATOM 0 HH12 ARG A 77 3.109 11.601 -7.090 1.00 3.21 H new ATOM 0 HH21 ARG A 77 1.036 12.996 -9.595 1.00 60.23 H new ATOM 0 HH22 ARG A 77 2.043 13.326 -8.181 1.00 60.23 H new ATOM 181 N GLU A 78 -1.054 4.177 -9.213 1.00 10.03 N ATOM 182 CA GLU A 78 -1.034 2.747 -8.959 1.00 61.43 C ATOM 183 C GLU A 78 -0.004 2.391 -7.909 1.00 14.33 C ATOM 184 O GLU A 78 1.196 2.489 -8.153 1.00 62.31 O ATOM 185 CB GLU A 78 -0.752 1.965 -10.227 1.00 21.24 C ATOM 186 CG GLU A 78 -1.833 2.039 -11.269 1.00 13.11 C ATOM 187 CD GLU A 78 -1.508 1.195 -12.471 1.00 33.33 C ATOM 188 OE1 GLU A 78 -1.131 1.752 -13.522 1.00 4.10 O ATOM 189 OE2 GLU A 78 -1.598 -0.060 -12.383 1.00 60.04 O ATOM 0 H GLU A 78 -0.777 4.437 -10.160 1.00 10.03 H new ATOM 0 HA GLU A 78 -2.024 2.476 -8.591 1.00 61.43 H new ATOM 0 HB2 GLU A 78 0.178 2.330 -10.663 1.00 21.24 H new ATOM 0 HB3 GLU A 78 -0.592 0.919 -9.964 1.00 21.24 H new ATOM 0 HG2 GLU A 78 -2.778 1.708 -10.837 1.00 13.11 H new ATOM 0 HG3 GLU A 78 -1.969 3.075 -11.578 1.00 13.11 H new ATOM 196 N GLN A 79 -0.484 1.975 -6.756 1.00 51.11 N ATOM 197 CA GLN A 79 0.358 1.617 -5.628 1.00 12.30 C ATOM 198 C GLN A 79 1.332 0.494 -5.941 1.00 71.01 C ATOM 199 O GLN A 79 2.528 0.652 -5.742 1.00 60.14 O ATOM 200 CB GLN A 79 -0.491 1.288 -4.411 1.00 74.50 C ATOM 201 CG GLN A 79 -1.059 2.513 -3.728 1.00 62.43 C ATOM 202 CD GLN A 79 -2.047 2.182 -2.644 1.00 64.51 C ATOM 203 OE1 GLN A 79 -1.675 1.954 -1.496 1.00 72.35 O ATOM 204 NE2 GLN A 79 -3.308 2.212 -2.979 1.00 3.13 N ATOM 0 H GLN A 79 -1.482 1.874 -6.571 1.00 51.11 H new ATOM 0 HA GLN A 79 0.970 2.490 -5.404 1.00 12.30 H new ATOM 0 HB2 GLN A 79 -1.311 0.637 -4.714 1.00 74.50 H new ATOM 0 HB3 GLN A 79 0.113 0.729 -3.696 1.00 74.50 H new ATOM 0 HG2 GLN A 79 -0.242 3.095 -3.301 1.00 62.43 H new ATOM 0 HG3 GLN A 79 -1.544 3.144 -4.473 1.00 62.43 H new ATOM 0 HE21 GLN A 79 -3.575 2.405 -3.944 1.00 3.13 H new ATOM 0 HE22 GLN A 79 -4.027 2.042 -2.275 1.00 3.13 H new ATOM 213 N SER A 80 0.834 -0.609 -6.461 1.00 63.10 N ATOM 214 CA SER A 80 1.690 -1.750 -6.761 1.00 62.43 C ATOM 215 C SER A 80 2.751 -1.383 -7.829 1.00 23.21 C ATOM 216 O SER A 80 3.963 -1.653 -7.658 1.00 43.34 O ATOM 217 CB SER A 80 0.835 -2.950 -7.174 1.00 42.05 C ATOM 218 OG SER A 80 -0.123 -3.257 -6.147 1.00 4.10 O ATOM 0 H SER A 80 -0.152 -0.744 -6.685 1.00 63.10 H new ATOM 0 HA SER A 80 2.240 -2.031 -5.863 1.00 62.43 H new ATOM 0 HB2 SER A 80 0.319 -2.733 -8.109 1.00 42.05 H new ATOM 0 HB3 SER A 80 1.473 -3.815 -7.356 1.00 42.05 H new ATOM 0 HG SER A 80 -0.665 -4.025 -6.424 1.00 4.10 H new ATOM 224 N ALA A 81 2.312 -0.705 -8.884 1.00 41.53 N ATOM 225 CA ALA A 81 3.216 -0.247 -9.920 1.00 10.22 C ATOM 226 C ALA A 81 4.251 0.717 -9.343 1.00 74.25 C ATOM 227 O ALA A 81 5.430 0.608 -9.650 1.00 44.33 O ATOM 228 CB ALA A 81 2.455 0.401 -11.060 1.00 75.12 C ATOM 0 H ALA A 81 1.334 -0.463 -9.040 1.00 41.53 H new ATOM 0 HA ALA A 81 3.740 -1.116 -10.319 1.00 10.22 H new ATOM 0 HB1 ALA A 81 3.158 0.735 -11.823 1.00 75.12 H new ATOM 0 HB2 ALA A 81 1.765 -0.322 -11.494 1.00 75.12 H new ATOM 0 HB3 ALA A 81 1.894 1.257 -10.683 1.00 75.12 H new ATOM 234 N ALA A 82 3.803 1.615 -8.454 1.00 23.31 N ATOM 235 CA ALA A 82 4.683 2.599 -7.821 1.00 31.14 C ATOM 236 C ALA A 82 5.746 1.922 -6.981 1.00 43.11 C ATOM 237 O ALA A 82 6.902 2.329 -7.013 1.00 63.32 O ATOM 238 CB ALA A 82 3.894 3.592 -6.975 1.00 13.04 C ATOM 0 H ALA A 82 2.829 1.677 -8.158 1.00 23.31 H new ATOM 0 HA ALA A 82 5.175 3.152 -8.621 1.00 31.14 H new ATOM 0 HB1 ALA A 82 4.579 4.308 -6.520 1.00 13.04 H new ATOM 0 HB2 ALA A 82 3.182 4.123 -7.607 1.00 13.04 H new ATOM 0 HB3 ALA A 82 3.356 3.057 -6.192 1.00 13.04 H new ATOM 244 N ILE A 83 5.358 0.880 -6.242 1.00 74.23 N ATOM 245 CA ILE A 83 6.313 0.115 -5.437 1.00 32.25 C ATOM 246 C ILE A 83 7.367 -0.505 -6.355 1.00 2.43 C ATOM 247 O ILE A 83 8.562 -0.438 -6.082 1.00 44.03 O ATOM 248 CB ILE A 83 5.624 -1.014 -4.605 1.00 31.31 C ATOM 249 CG1 ILE A 83 4.551 -0.429 -3.677 1.00 22.23 C ATOM 250 CG2 ILE A 83 6.665 -1.780 -3.781 1.00 15.32 C ATOM 251 CD1 ILE A 83 3.787 -1.463 -2.869 1.00 43.30 C ATOM 0 H ILE A 83 4.395 0.548 -6.184 1.00 74.23 H new ATOM 0 HA ILE A 83 6.774 0.807 -4.732 1.00 32.25 H new ATOM 0 HB ILE A 83 5.144 -1.703 -5.300 1.00 31.31 H new ATOM 0 HG12 ILE A 83 5.025 0.272 -2.991 1.00 22.23 H new ATOM 0 HG13 ILE A 83 3.842 0.142 -4.276 1.00 22.23 H new ATOM 0 HG21 ILE A 83 6.170 -2.563 -3.207 1.00 15.32 H new ATOM 0 HG22 ILE A 83 7.399 -2.229 -4.450 1.00 15.32 H new ATOM 0 HG23 ILE A 83 7.167 -1.093 -3.100 1.00 15.32 H new ATOM 0 HD11 ILE A 83 3.050 -0.962 -2.241 1.00 43.30 H new ATOM 0 HD12 ILE A 83 3.280 -2.151 -3.545 1.00 43.30 H new ATOM 0 HD13 ILE A 83 4.482 -2.019 -2.239 1.00 43.30 H new ATOM 263 N ARG A 84 6.906 -1.056 -7.471 1.00 64.14 N ATOM 264 CA ARG A 84 7.786 -1.675 -8.453 1.00 1.41 C ATOM 265 C ARG A 84 8.739 -0.662 -9.078 1.00 12.24 C ATOM 266 O ARG A 84 9.930 -0.928 -9.234 1.00 65.31 O ATOM 267 CB ARG A 84 6.970 -2.357 -9.526 1.00 3.11 C ATOM 268 CG ARG A 84 6.226 -3.561 -9.018 1.00 75.32 C ATOM 269 CD ARG A 84 5.304 -4.122 -10.065 1.00 34.33 C ATOM 270 NE ARG A 84 6.010 -4.477 -11.300 1.00 33.13 N ATOM 271 CZ ARG A 84 5.511 -5.257 -12.271 1.00 13.14 C ATOM 272 NH1 ARG A 84 4.291 -5.786 -12.153 1.00 35.51 N ATOM 273 NH2 ARG A 84 6.228 -5.483 -13.365 1.00 70.12 N ATOM 0 H ARG A 84 5.917 -1.086 -7.720 1.00 64.14 H new ATOM 0 HA ARG A 84 8.391 -2.418 -7.933 1.00 1.41 H new ATOM 0 HB2 ARG A 84 6.258 -1.644 -9.942 1.00 3.11 H new ATOM 0 HB3 ARG A 84 7.629 -2.660 -10.339 1.00 3.11 H new ATOM 0 HG2 ARG A 84 6.938 -4.327 -8.711 1.00 75.32 H new ATOM 0 HG3 ARG A 84 5.650 -3.288 -8.134 1.00 75.32 H new ATOM 0 HD2 ARG A 84 4.804 -5.006 -9.669 1.00 34.33 H new ATOM 0 HD3 ARG A 84 4.528 -3.391 -10.291 1.00 34.33 H new ATOM 0 HE ARG A 84 6.950 -4.103 -11.431 1.00 33.13 H new ATOM 0 HH11 ARG A 84 3.732 -5.598 -11.321 1.00 35.51 H new ATOM 0 HH12 ARG A 84 3.918 -6.378 -12.895 1.00 35.51 H new ATOM 0 HH21 ARG A 84 7.153 -5.065 -13.464 1.00 70.12 H new ATOM 0 HH22 ARG A 84 5.854 -6.075 -14.107 1.00 70.12 H new ATOM 287 N GLU A 85 8.216 0.500 -9.412 1.00 53.35 N ATOM 288 CA GLU A 85 9.014 1.567 -9.997 1.00 72.32 C ATOM 289 C GLU A 85 10.035 2.082 -8.998 1.00 40.10 C ATOM 290 O GLU A 85 11.191 2.330 -9.351 1.00 60.41 O ATOM 291 CB GLU A 85 8.127 2.702 -10.471 1.00 51.23 C ATOM 292 CG GLU A 85 7.163 2.313 -11.569 1.00 32.32 C ATOM 293 CD GLU A 85 6.374 3.481 -12.066 1.00 12.54 C ATOM 294 OE1 GLU A 85 6.731 4.023 -13.132 1.00 12.42 O ATOM 295 OE2 GLU A 85 5.415 3.910 -11.389 1.00 71.34 O ATOM 0 H GLU A 85 7.231 0.734 -9.288 1.00 53.35 H new ATOM 0 HA GLU A 85 9.545 1.159 -10.857 1.00 72.32 H new ATOM 0 HB2 GLU A 85 7.560 3.085 -9.622 1.00 51.23 H new ATOM 0 HB3 GLU A 85 8.757 3.517 -10.827 1.00 51.23 H new ATOM 0 HG2 GLU A 85 7.717 1.872 -12.397 1.00 32.32 H new ATOM 0 HG3 GLU A 85 6.482 1.548 -11.198 1.00 32.32 H new ATOM 302 N TRP A 86 9.615 2.192 -7.744 1.00 25.21 N ATOM 303 CA TRP A 86 10.460 2.633 -6.669 1.00 52.53 C ATOM 304 C TRP A 86 11.591 1.631 -6.499 1.00 75.02 C ATOM 305 O TRP A 86 12.761 2.006 -6.356 1.00 63.41 O ATOM 306 CB TRP A 86 9.610 2.743 -5.394 1.00 60.14 C ATOM 307 CG TRP A 86 10.351 3.109 -4.153 1.00 70.42 C ATOM 308 CD1 TRP A 86 10.537 4.351 -3.641 1.00 72.23 C ATOM 309 CD2 TRP A 86 10.984 2.202 -3.254 1.00 41.25 C ATOM 310 NE1 TRP A 86 11.262 4.273 -2.483 1.00 31.11 N ATOM 311 CE2 TRP A 86 11.552 2.963 -2.225 1.00 35.51 C ATOM 312 CE3 TRP A 86 11.125 0.822 -3.235 1.00 10.05 C ATOM 313 CZ2 TRP A 86 12.260 2.385 -1.182 1.00 11.31 C ATOM 314 CZ3 TRP A 86 11.825 0.245 -2.201 1.00 50.04 C ATOM 315 CH2 TRP A 86 12.385 1.027 -1.188 1.00 34.21 C ATOM 0 H TRP A 86 8.663 1.972 -7.453 1.00 25.21 H new ATOM 0 HA TRP A 86 10.894 3.610 -6.880 1.00 52.53 H new ATOM 0 HB2 TRP A 86 8.830 3.486 -5.562 1.00 60.14 H new ATOM 0 HB3 TRP A 86 9.110 1.788 -5.229 1.00 60.14 H new ATOM 0 HD1 TRP A 86 10.168 5.265 -4.082 1.00 72.23 H new ATOM 0 HE1 TRP A 86 11.541 5.066 -1.905 1.00 31.11 H new ATOM 0 HE3 TRP A 86 10.694 0.213 -4.016 1.00 10.05 H new ATOM 0 HZ2 TRP A 86 12.695 2.986 -0.397 1.00 11.31 H new ATOM 0 HZ3 TRP A 86 11.943 -0.828 -2.172 1.00 50.04 H new ATOM 0 HH2 TRP A 86 12.930 0.544 -0.390 1.00 34.21 H new ATOM 326 N ALA A 87 11.230 0.359 -6.557 1.00 1.35 N ATOM 327 CA ALA A 87 12.171 -0.740 -6.474 1.00 42.13 C ATOM 328 C ALA A 87 13.213 -0.624 -7.563 1.00 34.24 C ATOM 329 O ALA A 87 14.407 -0.736 -7.301 1.00 32.13 O ATOM 330 CB ALA A 87 11.436 -2.054 -6.606 1.00 33.34 C ATOM 0 H ALA A 87 10.261 0.060 -6.665 1.00 1.35 H new ATOM 0 HA ALA A 87 12.671 -0.702 -5.506 1.00 42.13 H new ATOM 0 HB1 ALA A 87 12.148 -2.877 -6.543 1.00 33.34 H new ATOM 0 HB2 ALA A 87 10.705 -2.144 -5.803 1.00 33.34 H new ATOM 0 HB3 ALA A 87 10.924 -2.090 -7.568 1.00 33.34 H new ATOM 336 N ARG A 88 12.761 -0.355 -8.775 1.00 45.11 N ATOM 337 CA ARG A 88 13.656 -0.196 -9.913 1.00 35.12 C ATOM 338 C ARG A 88 14.641 0.955 -9.669 1.00 23.13 C ATOM 339 O ARG A 88 15.844 0.826 -9.912 1.00 50.44 O ATOM 340 CB ARG A 88 12.880 0.071 -11.207 1.00 1.33 C ATOM 341 CG ARG A 88 11.961 -1.045 -11.682 1.00 71.43 C ATOM 342 CD ARG A 88 12.727 -2.314 -11.980 1.00 63.31 C ATOM 343 NE ARG A 88 11.891 -3.308 -12.653 1.00 31.40 N ATOM 344 CZ ARG A 88 12.263 -4.565 -12.924 1.00 42.45 C ATOM 345 NH1 ARG A 88 13.405 -5.048 -12.448 1.00 52.43 N ATOM 346 NH2 ARG A 88 11.484 -5.333 -13.671 1.00 41.41 N ATOM 0 H ARG A 88 11.773 -0.241 -9.000 1.00 45.11 H new ATOM 0 HA ARG A 88 14.205 -1.131 -10.023 1.00 35.12 H new ATOM 0 HB2 ARG A 88 12.282 0.972 -11.068 1.00 1.33 H new ATOM 0 HB3 ARG A 88 13.598 0.284 -11.999 1.00 1.33 H new ATOM 0 HG2 ARG A 88 11.208 -1.245 -10.920 1.00 71.43 H new ATOM 0 HG3 ARG A 88 11.430 -0.722 -12.577 1.00 71.43 H new ATOM 0 HD2 ARG A 88 13.588 -2.080 -12.606 1.00 63.31 H new ATOM 0 HD3 ARG A 88 13.112 -2.733 -11.050 1.00 63.31 H new ATOM 0 HE ARG A 88 10.954 -3.022 -12.937 1.00 31.40 H new ATOM 0 HH11 ARG A 88 14.006 -4.460 -11.871 1.00 52.43 H new ATOM 0 HH12 ARG A 88 13.681 -6.007 -12.659 1.00 52.43 H new ATOM 0 HH21 ARG A 88 10.605 -4.966 -14.037 1.00 41.41 H new ATOM 0 HH22 ARG A 88 11.763 -6.292 -13.881 1.00 41.41 H new ATOM 360 N ARG A 89 14.118 2.062 -9.162 1.00 21.01 N ATOM 361 CA ARG A 89 14.913 3.260 -8.868 1.00 24.22 C ATOM 362 C ARG A 89 15.952 3.003 -7.800 1.00 51.24 C ATOM 363 O ARG A 89 17.078 3.496 -7.863 1.00 11.12 O ATOM 364 CB ARG A 89 14.016 4.369 -8.387 1.00 13.12 C ATOM 365 CG ARG A 89 13.035 4.822 -9.411 1.00 13.24 C ATOM 366 CD ARG A 89 12.281 5.990 -8.899 1.00 23.00 C ATOM 367 NE ARG A 89 11.260 6.437 -9.842 1.00 34.51 N ATOM 368 CZ ARG A 89 10.425 7.465 -9.651 1.00 74.13 C ATOM 369 NH1 ARG A 89 10.455 8.169 -8.515 1.00 42.15 N ATOM 370 NH2 ARG A 89 9.554 7.780 -10.588 1.00 1.05 N ATOM 0 H ARG A 89 13.127 2.162 -8.940 1.00 21.01 H new ATOM 0 HA ARG A 89 15.418 3.540 -9.793 1.00 24.22 H new ATOM 0 HB2 ARG A 89 13.477 4.032 -7.502 1.00 13.12 H new ATOM 0 HB3 ARG A 89 14.630 5.217 -8.083 1.00 13.12 H new ATOM 0 HG2 ARG A 89 13.553 5.087 -10.333 1.00 13.24 H new ATOM 0 HG3 ARG A 89 12.348 4.011 -9.654 1.00 13.24 H new ATOM 0 HD2 ARG A 89 11.810 5.730 -7.951 1.00 23.00 H new ATOM 0 HD3 ARG A 89 12.972 6.808 -8.698 1.00 23.00 H new ATOM 0 HE ARG A 89 11.176 5.923 -10.719 1.00 34.51 H new ATOM 0 HH11 ARG A 89 11.120 7.925 -7.781 1.00 42.15 H new ATOM 0 HH12 ARG A 89 9.813 8.950 -8.382 1.00 42.15 H new ATOM 0 HH21 ARG A 89 9.519 7.241 -11.453 1.00 1.05 H new ATOM 0 HH22 ARG A 89 8.915 8.563 -10.448 1.00 1.05 H new ATOM 384 N ASN A 90 15.568 2.225 -6.831 1.00 20.23 N ATOM 385 CA ASN A 90 16.410 1.951 -5.685 1.00 73.14 C ATOM 386 C ASN A 90 17.294 0.745 -5.884 1.00 15.44 C ATOM 387 O ASN A 90 18.169 0.488 -5.081 1.00 54.24 O ATOM 388 CB ASN A 90 15.571 1.824 -4.419 1.00 22.23 C ATOM 389 CG ASN A 90 15.064 3.157 -3.917 1.00 0.21 C ATOM 390 OD1 ASN A 90 15.704 3.806 -3.096 1.00 3.13 O ATOM 391 ND2 ASN A 90 13.932 3.577 -4.404 1.00 22.30 N ATOM 0 H ASN A 90 14.662 1.758 -6.805 1.00 20.23 H new ATOM 0 HA ASN A 90 17.080 2.803 -5.571 1.00 73.14 H new ATOM 0 HB2 ASN A 90 14.723 1.168 -4.615 1.00 22.23 H new ATOM 0 HB3 ASN A 90 16.167 1.350 -3.639 1.00 22.23 H new ATOM 0 HD21 ASN A 90 13.549 4.474 -4.104 1.00 22.30 H new ATOM 0 HD22 ASN A 90 13.428 3.009 -5.085 1.00 22.30 H new ATOM 398 N GLY A 91 17.047 -0.008 -6.928 1.00 61.52 N ATOM 399 CA GLY A 91 17.918 -1.124 -7.248 1.00 53.54 C ATOM 400 C GLY A 91 17.507 -2.395 -6.547 1.00 52.42 C ATOM 401 O GLY A 91 18.353 -3.207 -6.144 1.00 35.15 O ATOM 0 H GLY A 91 16.262 0.124 -7.566 1.00 61.52 H new ATOM 0 HA2 GLY A 91 17.912 -1.289 -8.325 1.00 53.54 H new ATOM 0 HA3 GLY A 91 18.942 -0.874 -6.970 1.00 53.54 H new ATOM 405 N HIS A 92 16.224 -2.562 -6.385 1.00 22.33 N ATOM 406 CA HIS A 92 15.666 -3.738 -5.777 1.00 60.34 C ATOM 407 C HIS A 92 15.259 -4.707 -6.840 1.00 24.32 C ATOM 408 O HIS A 92 14.747 -4.308 -7.895 1.00 25.04 O ATOM 409 CB HIS A 92 14.466 -3.397 -4.902 1.00 60.12 C ATOM 410 CG HIS A 92 14.810 -2.716 -3.616 1.00 45.02 C ATOM 411 ND1 HIS A 92 14.956 -1.407 -3.342 1.00 32.11 N flip ATOM 412 CD2 HIS A 92 15.044 -3.378 -2.428 1.00 20.14 C flip ATOM 413 CE1 HIS A 92 15.278 -1.247 -1.999 1.00 23.22 C flip ATOM 414 NE2 HIS A 92 15.319 -2.468 -1.497 1.00 34.13 N flip ATOM 0 H HIS A 92 15.527 -1.876 -6.675 1.00 22.33 H new ATOM 0 HA HIS A 92 16.429 -4.186 -5.140 1.00 60.34 H new ATOM 0 HB2 HIS A 92 13.790 -2.756 -5.468 1.00 60.12 H new ATOM 0 HB3 HIS A 92 13.923 -4.315 -4.678 1.00 60.12 H new ATOM 0 HD2 HIS A 92 15.010 -4.447 -2.280 1.00 20.14 H new ATOM 0 HE1 HIS A 92 15.457 -0.319 -1.476 1.00 23.22 H new ATOM 0 HE2 HIS A 92 15.533 -2.685 -0.524 1.00 34.13 H new ATOM 422 N ASN A 93 15.483 -5.959 -6.588 1.00 31.32 N ATOM 423 CA ASN A 93 15.171 -6.983 -7.548 1.00 44.33 C ATOM 424 C ASN A 93 13.741 -7.422 -7.472 1.00 55.20 C ATOM 425 O ASN A 93 13.346 -8.174 -6.575 1.00 50.52 O ATOM 426 CB ASN A 93 16.113 -8.182 -7.450 1.00 64.11 C ATOM 427 CG ASN A 93 17.504 -7.859 -7.937 1.00 21.14 C ATOM 428 OD1 ASN A 93 18.387 -7.457 -7.167 1.00 71.04 O ATOM 429 ND2 ASN A 93 17.718 -8.025 -9.212 1.00 61.33 N ATOM 0 H ASN A 93 15.885 -6.304 -5.716 1.00 31.32 H new ATOM 0 HA ASN A 93 15.323 -6.526 -8.526 1.00 44.33 H new ATOM 0 HB2 ASN A 93 16.162 -8.519 -6.415 1.00 64.11 H new ATOM 0 HB3 ASN A 93 15.708 -9.008 -8.035 1.00 64.11 H new ATOM 0 HD21 ASN A 93 18.637 -7.822 -9.606 1.00 61.33 H new ATOM 0 HD22 ASN A 93 16.967 -8.358 -9.816 1.00 61.33 H new ATOM 436 N VAL A 94 12.958 -6.890 -8.366 1.00 42.03 N ATOM 437 CA VAL A 94 11.591 -7.281 -8.543 1.00 20.12 C ATOM 438 C VAL A 94 11.479 -7.810 -9.947 1.00 60.44 C ATOM 439 O VAL A 94 11.713 -7.079 -10.906 1.00 2.31 O ATOM 440 CB VAL A 94 10.606 -6.092 -8.343 1.00 42.12 C ATOM 441 CG1 VAL A 94 9.161 -6.534 -8.542 1.00 43.13 C ATOM 442 CG2 VAL A 94 10.778 -5.489 -6.963 1.00 53.20 C ATOM 0 H VAL A 94 13.260 -6.156 -9.006 1.00 42.03 H new ATOM 0 HA VAL A 94 11.321 -8.030 -7.798 1.00 20.12 H new ATOM 0 HB VAL A 94 10.839 -5.336 -9.093 1.00 42.12 H new ATOM 0 HG11 VAL A 94 8.497 -5.682 -8.396 1.00 43.13 H new ATOM 0 HG12 VAL A 94 9.035 -6.923 -9.552 1.00 43.13 H new ATOM 0 HG13 VAL A 94 8.916 -7.313 -7.820 1.00 43.13 H new ATOM 0 HG21 VAL A 94 10.082 -4.659 -6.839 1.00 53.20 H new ATOM 0 HG22 VAL A 94 10.576 -6.248 -6.207 1.00 53.20 H new ATOM 0 HG23 VAL A 94 11.799 -5.126 -6.849 1.00 53.20 H new ATOM 452 N SER A 95 11.207 -9.066 -10.067 1.00 22.43 N ATOM 453 CA SER A 95 11.136 -9.683 -11.347 1.00 45.35 C ATOM 454 C SER A 95 9.767 -9.440 -11.971 1.00 22.54 C ATOM 455 O SER A 95 8.767 -9.271 -11.264 1.00 0.40 O ATOM 456 CB SER A 95 11.415 -11.180 -11.208 1.00 21.02 C ATOM 457 OG SER A 95 11.479 -11.814 -12.472 1.00 54.11 O ATOM 0 H SER A 95 11.028 -9.692 -9.282 1.00 22.43 H new ATOM 0 HA SER A 95 11.889 -9.247 -12.004 1.00 45.35 H new ATOM 0 HB2 SER A 95 12.355 -11.328 -10.677 1.00 21.02 H new ATOM 0 HB3 SER A 95 10.633 -11.643 -10.606 1.00 21.02 H new ATOM 0 HG SER A 95 11.988 -12.648 -12.394 1.00 54.11 H new ATOM 463 N THR A 96 9.726 -9.459 -13.284 1.00 25.44 N ATOM 464 CA THR A 96 8.525 -9.255 -14.047 1.00 71.43 C ATOM 465 C THR A 96 7.713 -10.539 -14.133 1.00 3.01 C ATOM 466 O THR A 96 6.700 -10.609 -14.837 1.00 33.15 O ATOM 467 CB THR A 96 8.909 -8.791 -15.435 1.00 23.35 C ATOM 468 OG1 THR A 96 10.118 -9.478 -15.811 1.00 45.21 O ATOM 469 CG2 THR A 96 9.138 -7.296 -15.453 1.00 31.22 C ATOM 0 H THR A 96 10.551 -9.621 -13.862 1.00 25.44 H new ATOM 0 HA THR A 96 7.909 -8.502 -13.556 1.00 71.43 H new ATOM 0 HB THR A 96 8.106 -9.014 -16.137 1.00 23.35 H new ATOM 0 HG1 THR A 96 10.388 -9.196 -16.710 1.00 45.21 H new ATOM 0 HG21 THR A 96 9.413 -6.982 -16.460 1.00 31.22 H new ATOM 0 HG22 THR A 96 8.224 -6.784 -15.150 1.00 31.22 H new ATOM 0 HG23 THR A 96 9.942 -7.043 -14.762 1.00 31.22 H new ATOM 477 N ARG A 97 8.180 -11.562 -13.431 1.00 42.21 N ATOM 478 CA ARG A 97 7.467 -12.813 -13.358 1.00 40.30 C ATOM 479 C ARG A 97 6.148 -12.599 -12.630 1.00 54.24 C ATOM 480 O ARG A 97 5.096 -13.088 -13.052 1.00 53.11 O ATOM 481 CB ARG A 97 8.288 -13.888 -12.635 1.00 41.30 C ATOM 482 CG ARG A 97 9.620 -14.249 -13.283 1.00 1.24 C ATOM 483 CD ARG A 97 9.468 -14.651 -14.742 1.00 14.23 C ATOM 484 NE ARG A 97 8.488 -15.729 -14.935 1.00 61.41 N ATOM 485 CZ ARG A 97 8.225 -16.322 -16.104 1.00 3.51 C ATOM 486 NH1 ARG A 97 8.998 -16.089 -17.173 1.00 72.45 N ATOM 487 NH2 ARG A 97 7.223 -17.190 -16.186 1.00 51.20 N ATOM 0 H ARG A 97 9.054 -11.542 -12.905 1.00 42.21 H new ATOM 0 HA ARG A 97 7.283 -13.161 -14.375 1.00 40.30 H new ATOM 0 HB2 ARG A 97 8.480 -13.549 -11.617 1.00 41.30 H new ATOM 0 HB3 ARG A 97 7.684 -14.792 -12.561 1.00 41.30 H new ATOM 0 HG2 ARG A 97 10.297 -13.398 -13.213 1.00 1.24 H new ATOM 0 HG3 ARG A 97 10.079 -15.068 -12.730 1.00 1.24 H new ATOM 0 HD2 ARG A 97 9.164 -13.781 -15.324 1.00 14.23 H new ATOM 0 HD3 ARG A 97 10.435 -14.972 -15.129 1.00 14.23 H new ATOM 0 HE ARG A 97 7.970 -16.048 -14.116 1.00 61.41 H new ATOM 0 HH11 ARG A 97 9.794 -15.455 -17.099 1.00 72.45 H new ATOM 0 HH12 ARG A 97 8.791 -16.545 -18.061 1.00 72.45 H new ATOM 0 HH21 ARG A 97 6.661 -17.400 -15.361 1.00 51.20 H new ATOM 0 HH22 ARG A 97 7.015 -17.647 -17.074 1.00 51.20 H new ATOM 501 N GLY A 98 6.206 -11.835 -11.561 1.00 33.22 N ATOM 502 CA GLY A 98 5.027 -11.558 -10.800 1.00 71.44 C ATOM 503 C GLY A 98 5.303 -11.518 -9.325 1.00 30.44 C ATOM 504 O GLY A 98 6.192 -12.246 -8.830 1.00 73.40 O ATOM 0 H GLY A 98 7.058 -11.400 -11.207 1.00 33.22 H new ATOM 0 HA2 GLY A 98 4.608 -10.603 -11.116 1.00 71.44 H new ATOM 0 HA3 GLY A 98 4.275 -12.320 -11.007 1.00 71.44 H new ATOM 508 N ARG A 99 4.568 -10.648 -8.647 1.00 43.41 N ATOM 509 CA ARG A 99 4.596 -10.445 -7.203 1.00 52.04 C ATOM 510 C ARG A 99 5.747 -9.617 -6.701 1.00 43.20 C ATOM 511 O ARG A 99 6.919 -9.888 -6.973 1.00 52.02 O ATOM 512 CB ARG A 99 4.399 -11.723 -6.380 1.00 11.54 C ATOM 513 CG ARG A 99 2.976 -12.247 -6.391 1.00 21.03 C ATOM 514 CD ARG A 99 2.013 -11.207 -5.839 1.00 12.43 C ATOM 515 NE ARG A 99 0.657 -11.721 -5.703 1.00 65.30 N ATOM 516 CZ ARG A 99 -0.386 -11.007 -5.284 1.00 43.00 C ATOM 517 NH1 ARG A 99 -0.261 -9.696 -5.072 1.00 1.10 N ATOM 518 NH2 ARG A 99 -1.560 -11.600 -5.110 1.00 42.22 N ATOM 0 H ARG A 99 3.901 -10.032 -9.112 1.00 43.41 H new ATOM 0 HA ARG A 99 3.708 -9.837 -7.031 1.00 52.04 H new ATOM 0 HB2 ARG A 99 5.064 -12.497 -6.764 1.00 11.54 H new ATOM 0 HB3 ARG A 99 4.697 -11.529 -5.349 1.00 11.54 H new ATOM 0 HG2 ARG A 99 2.689 -12.511 -7.409 1.00 21.03 H new ATOM 0 HG3 ARG A 99 2.915 -13.158 -5.796 1.00 21.03 H new ATOM 0 HD2 ARG A 99 2.369 -10.867 -4.866 1.00 12.43 H new ATOM 0 HD3 ARG A 99 2.005 -10.338 -6.497 1.00 12.43 H new ATOM 0 HE ARG A 99 0.495 -12.698 -5.946 1.00 65.30 H new ATOM 0 HH11 ARG A 99 0.636 -9.237 -5.231 1.00 1.10 H new ATOM 0 HH12 ARG A 99 -1.062 -9.153 -4.751 1.00 1.10 H new ATOM 0 HH21 ARG A 99 -1.660 -12.598 -5.297 1.00 42.22 H new ATOM 0 HH22 ARG A 99 -2.362 -11.058 -4.789 1.00 42.22 H new ATOM 532 N ILE A 100 5.395 -8.598 -5.972 1.00 64.44 N ATOM 533 CA ILE A 100 6.347 -7.721 -5.371 1.00 64.40 C ATOM 534 C ILE A 100 6.788 -8.334 -4.052 1.00 11.13 C ATOM 535 O ILE A 100 5.940 -8.735 -3.249 1.00 45.21 O ATOM 536 CB ILE A 100 5.713 -6.343 -5.086 1.00 14.32 C ATOM 537 CG1 ILE A 100 5.057 -5.794 -6.352 1.00 72.12 C ATOM 538 CG2 ILE A 100 6.771 -5.367 -4.568 1.00 33.45 C ATOM 539 CD1 ILE A 100 4.324 -4.502 -6.136 1.00 25.32 C ATOM 0 H ILE A 100 4.424 -8.353 -5.778 1.00 64.44 H new ATOM 0 HA ILE A 100 7.191 -7.587 -6.048 1.00 64.40 H new ATOM 0 HB ILE A 100 4.948 -6.462 -4.319 1.00 14.32 H new ATOM 0 HG12 ILE A 100 5.823 -5.645 -7.113 1.00 72.12 H new ATOM 0 HG13 ILE A 100 4.361 -6.537 -6.742 1.00 72.12 H new ATOM 0 HG21 ILE A 100 6.309 -4.400 -4.372 1.00 33.45 H new ATOM 0 HG22 ILE A 100 7.205 -5.756 -3.647 1.00 33.45 H new ATOM 0 HG23 ILE A 100 7.555 -5.249 -5.316 1.00 33.45 H new ATOM 0 HD11 ILE A 100 3.884 -4.172 -7.077 1.00 25.32 H new ATOM 0 HD12 ILE A 100 3.535 -4.650 -5.399 1.00 25.32 H new ATOM 0 HD13 ILE A 100 5.020 -3.745 -5.775 1.00 25.32 H new ATOM 551 N PRO A 101 8.095 -8.460 -3.821 1.00 51.44 N ATOM 552 CA PRO A 101 8.614 -8.996 -2.575 1.00 70.33 C ATOM 553 C PRO A 101 8.249 -8.102 -1.390 1.00 31.25 C ATOM 554 O PRO A 101 8.387 -6.857 -1.454 1.00 55.21 O ATOM 555 CB PRO A 101 10.138 -9.013 -2.779 1.00 62.52 C ATOM 556 CG PRO A 101 10.337 -8.894 -4.249 1.00 64.01 C ATOM 557 CD PRO A 101 9.172 -8.106 -4.757 1.00 63.44 C ATOM 0 HA PRO A 101 8.202 -9.980 -2.350 1.00 70.33 H new ATOM 0 HB2 PRO A 101 10.615 -8.189 -2.249 1.00 62.52 H new ATOM 0 HB3 PRO A 101 10.576 -9.935 -2.396 1.00 62.52 H new ATOM 0 HG2 PRO A 101 11.277 -8.392 -4.477 1.00 64.01 H new ATOM 0 HG3 PRO A 101 10.379 -9.877 -4.719 1.00 64.01 H new ATOM 0 HD2 PRO A 101 9.376 -7.035 -4.750 1.00 63.44 H new ATOM 0 HD3 PRO A 101 8.919 -8.376 -5.782 1.00 63.44 H new ATOM 565 N ALA A 102 7.832 -8.738 -0.306 1.00 24.22 N ATOM 566 CA ALA A 102 7.404 -8.070 0.917 1.00 15.20 C ATOM 567 C ALA A 102 8.511 -7.196 1.463 1.00 11.43 C ATOM 568 O ALA A 102 8.247 -6.174 2.084 1.00 20.10 O ATOM 569 CB ALA A 102 7.000 -9.101 1.949 1.00 43.11 C ATOM 0 H ALA A 102 7.780 -9.755 -0.249 1.00 24.22 H new ATOM 0 HA ALA A 102 6.548 -7.436 0.687 1.00 15.20 H new ATOM 0 HB1 ALA A 102 6.681 -8.597 2.861 1.00 43.11 H new ATOM 0 HB2 ALA A 102 6.178 -9.702 1.560 1.00 43.11 H new ATOM 0 HB3 ALA A 102 7.850 -9.747 2.170 1.00 43.11 H new ATOM 575 N ASP A 103 9.745 -7.603 1.193 1.00 3.51 N ATOM 576 CA ASP A 103 10.948 -6.860 1.578 1.00 12.30 C ATOM 577 C ASP A 103 10.926 -5.492 0.946 1.00 12.24 C ATOM 578 O ASP A 103 11.185 -4.476 1.603 1.00 32.22 O ATOM 579 CB ASP A 103 12.209 -7.578 1.079 1.00 71.05 C ATOM 580 CG ASP A 103 12.359 -8.975 1.594 1.00 71.13 C ATOM 581 OD1 ASP A 103 11.685 -9.882 1.072 1.00 72.11 O ATOM 582 OD2 ASP A 103 13.167 -9.209 2.506 1.00 22.34 O ATOM 0 H ASP A 103 9.946 -8.470 0.694 1.00 3.51 H new ATOM 0 HA ASP A 103 10.963 -6.787 2.665 1.00 12.30 H new ATOM 0 HB2 ASP A 103 12.193 -7.603 -0.011 1.00 71.05 H new ATOM 0 HB3 ASP A 103 13.084 -6.998 1.371 1.00 71.05 H new ATOM 587 N VAL A 104 10.558 -5.469 -0.322 1.00 51.34 N ATOM 588 CA VAL A 104 10.531 -4.251 -1.093 1.00 50.14 C ATOM 589 C VAL A 104 9.363 -3.411 -0.645 1.00 1.42 C ATOM 590 O VAL A 104 9.488 -2.219 -0.487 1.00 14.51 O ATOM 591 CB VAL A 104 10.431 -4.546 -2.615 1.00 63.44 C ATOM 592 CG1 VAL A 104 10.316 -3.263 -3.421 1.00 34.44 C ATOM 593 CG2 VAL A 104 11.642 -5.332 -3.077 1.00 43.41 C ATOM 0 H VAL A 104 10.270 -6.298 -0.842 1.00 51.34 H new ATOM 0 HA VAL A 104 11.462 -3.710 -0.926 1.00 50.14 H new ATOM 0 HB VAL A 104 9.530 -5.136 -2.780 1.00 63.44 H new ATOM 0 HG11 VAL A 104 10.248 -3.505 -4.482 1.00 34.44 H new ATOM 0 HG12 VAL A 104 9.422 -2.720 -3.114 1.00 34.44 H new ATOM 0 HG13 VAL A 104 11.195 -2.643 -3.246 1.00 34.44 H new ATOM 0 HG21 VAL A 104 11.560 -5.532 -4.145 1.00 43.41 H new ATOM 0 HG22 VAL A 104 12.546 -4.754 -2.885 1.00 43.41 H new ATOM 0 HG23 VAL A 104 11.692 -6.276 -2.534 1.00 43.41 H new ATOM 603 N ILE A 105 8.242 -4.069 -0.402 1.00 42.13 N ATOM 604 CA ILE A 105 7.031 -3.402 0.077 1.00 23.42 C ATOM 605 C ILE A 105 7.298 -2.722 1.438 1.00 24.41 C ATOM 606 O ILE A 105 6.884 -1.577 1.674 1.00 70.14 O ATOM 607 CB ILE A 105 5.860 -4.417 0.210 1.00 30.52 C ATOM 608 CG1 ILE A 105 5.588 -5.092 -1.143 1.00 44.23 C ATOM 609 CG2 ILE A 105 4.603 -3.728 0.725 1.00 23.14 C ATOM 610 CD1 ILE A 105 4.527 -6.175 -1.114 1.00 14.04 C ATOM 0 H ILE A 105 8.140 -5.076 -0.529 1.00 42.13 H new ATOM 0 HA ILE A 105 6.749 -2.641 -0.651 1.00 23.42 H new ATOM 0 HB ILE A 105 6.147 -5.182 0.932 1.00 30.52 H new ATOM 0 HG12 ILE A 105 5.287 -4.328 -1.860 1.00 44.23 H new ATOM 0 HG13 ILE A 105 6.518 -5.525 -1.510 1.00 44.23 H new ATOM 0 HG21 ILE A 105 3.797 -4.457 0.810 1.00 23.14 H new ATOM 0 HG22 ILE A 105 4.802 -3.292 1.704 1.00 23.14 H new ATOM 0 HG23 ILE A 105 4.309 -2.941 0.030 1.00 23.14 H new ATOM 0 HD11 ILE A 105 4.405 -6.592 -2.114 1.00 14.04 H new ATOM 0 HD12 ILE A 105 4.831 -6.964 -0.426 1.00 14.04 H new ATOM 0 HD13 ILE A 105 3.581 -5.748 -0.781 1.00 14.04 H new ATOM 622 N ASP A 106 8.048 -3.414 2.286 1.00 63.43 N ATOM 623 CA ASP A 106 8.396 -2.924 3.618 1.00 2.02 C ATOM 624 C ASP A 106 9.289 -1.714 3.503 1.00 75.04 C ATOM 625 O ASP A 106 9.027 -0.672 4.105 1.00 71.44 O ATOM 626 CB ASP A 106 9.101 -4.029 4.413 1.00 60.21 C ATOM 627 CG ASP A 106 9.560 -3.589 5.787 1.00 4.05 C ATOM 628 OD1 ASP A 106 10.735 -3.207 5.946 1.00 74.24 O ATOM 629 OD2 ASP A 106 8.759 -3.642 6.742 1.00 54.42 O ATOM 0 H ASP A 106 8.434 -4.333 2.071 1.00 63.43 H new ATOM 0 HA ASP A 106 7.484 -2.640 4.144 1.00 2.02 H new ATOM 0 HB2 ASP A 106 8.424 -4.877 4.520 1.00 60.21 H new ATOM 0 HB3 ASP A 106 9.963 -4.379 3.846 1.00 60.21 H new ATOM 634 N ALA A 107 10.318 -1.853 2.689 1.00 21.52 N ATOM 635 CA ALA A 107 11.267 -0.787 2.439 1.00 10.34 C ATOM 636 C ALA A 107 10.566 0.415 1.809 1.00 35.10 C ATOM 637 O ALA A 107 10.788 1.563 2.214 1.00 51.31 O ATOM 638 CB ALA A 107 12.376 -1.300 1.547 1.00 55.44 C ATOM 0 H ALA A 107 10.519 -2.714 2.180 1.00 21.52 H new ATOM 0 HA ALA A 107 11.701 -0.459 3.384 1.00 10.34 H new ATOM 0 HB1 ALA A 107 13.091 -0.499 1.358 1.00 55.44 H new ATOM 0 HB2 ALA A 107 12.883 -2.131 2.038 1.00 55.44 H new ATOM 0 HB3 ALA A 107 11.954 -1.640 0.601 1.00 55.44 H new ATOM 644 N TYR A 108 9.693 0.132 0.850 1.00 2.22 N ATOM 645 CA TYR A 108 8.912 1.143 0.178 1.00 41.53 C ATOM 646 C TYR A 108 8.113 1.926 1.187 1.00 22.00 C ATOM 647 O TYR A 108 8.241 3.115 1.265 1.00 44.10 O ATOM 648 CB TYR A 108 7.975 0.513 -0.863 1.00 1.22 C ATOM 649 CG TYR A 108 7.019 1.492 -1.528 1.00 23.04 C ATOM 650 CD1 TYR A 108 5.742 1.685 -1.023 1.00 45.44 C ATOM 651 CD2 TYR A 108 7.394 2.223 -2.639 1.00 72.52 C ATOM 652 CE1 TYR A 108 4.876 2.577 -1.601 1.00 52.00 C ATOM 653 CE2 TYR A 108 6.529 3.118 -3.230 1.00 1.21 C ATOM 654 CZ TYR A 108 5.266 3.290 -2.702 1.00 63.20 C ATOM 655 OH TYR A 108 4.391 4.193 -3.263 1.00 72.23 O ATOM 0 H TYR A 108 9.511 -0.816 0.520 1.00 2.22 H new ATOM 0 HA TYR A 108 9.594 1.815 -0.343 1.00 41.53 H new ATOM 0 HB2 TYR A 108 8.579 0.035 -1.634 1.00 1.22 H new ATOM 0 HB3 TYR A 108 7.393 -0.272 -0.381 1.00 1.22 H new ATOM 0 HD1 TYR A 108 5.424 1.122 -0.158 1.00 45.44 H new ATOM 0 HD2 TYR A 108 8.383 2.090 -3.052 1.00 72.52 H new ATOM 0 HE1 TYR A 108 3.888 2.717 -1.188 1.00 52.00 H new ATOM 0 HE2 TYR A 108 6.837 3.680 -4.099 1.00 1.21 H new ATOM 0 HH TYR A 108 4.814 4.621 -4.037 1.00 72.23 H new ATOM 665 N HIS A 109 7.342 1.249 2.004 1.00 42.14 N ATOM 666 CA HIS A 109 6.515 1.954 2.955 1.00 72.03 C ATOM 667 C HIS A 109 7.301 2.613 4.073 1.00 22.02 C ATOM 668 O HIS A 109 6.824 3.571 4.702 1.00 32.40 O ATOM 669 CB HIS A 109 5.334 1.122 3.461 1.00 12.41 C ATOM 670 CG HIS A 109 4.262 0.979 2.425 1.00 4.30 C ATOM 671 ND1 HIS A 109 3.477 2.030 2.007 1.00 42.03 N ATOM 672 CD2 HIS A 109 3.896 -0.083 1.669 1.00 53.34 C ATOM 673 CE1 HIS A 109 2.685 1.600 1.035 1.00 32.13 C ATOM 674 NE2 HIS A 109 2.893 0.313 0.784 1.00 64.22 N ATOM 0 H HIS A 109 7.269 0.232 2.031 1.00 42.14 H new ATOM 0 HA HIS A 109 6.075 2.777 2.392 1.00 72.03 H new ATOM 0 HB2 HIS A 109 5.687 0.134 3.756 1.00 12.41 H new ATOM 0 HB3 HIS A 109 4.916 1.590 4.352 1.00 12.41 H new ATOM 0 HD2 HIS A 109 4.313 -1.077 1.740 1.00 53.34 H new ATOM 0 HE1 HIS A 109 1.965 2.215 0.516 1.00 32.13 H new ATOM 0 HE2 HIS A 109 2.419 -0.265 0.090 1.00 64.22 H new ATOM 682 N ALA A 110 8.495 2.132 4.318 1.00 24.24 N ATOM 683 CA ALA A 110 9.358 2.735 5.305 1.00 51.42 C ATOM 684 C ALA A 110 10.064 3.977 4.746 1.00 52.43 C ATOM 685 O ALA A 110 10.396 4.893 5.496 1.00 75.00 O ATOM 686 CB ALA A 110 10.378 1.727 5.822 1.00 12.15 C ATOM 0 H ALA A 110 8.893 1.321 3.845 1.00 24.24 H new ATOM 0 HA ALA A 110 8.733 3.052 6.140 1.00 51.42 H new ATOM 0 HB1 ALA A 110 11.017 2.204 6.565 1.00 12.15 H new ATOM 0 HB2 ALA A 110 9.858 0.885 6.278 1.00 12.15 H new ATOM 0 HB3 ALA A 110 10.989 1.370 4.993 1.00 12.15 H new ATOM 692 N ALA A 111 10.250 4.040 3.432 1.00 60.11 N ATOM 693 CA ALA A 111 10.994 5.135 2.842 1.00 24.22 C ATOM 694 C ALA A 111 10.059 6.133 2.218 1.00 21.31 C ATOM 695 O ALA A 111 10.312 7.348 2.196 1.00 13.11 O ATOM 696 CB ALA A 111 11.904 4.587 1.761 1.00 31.22 C ATOM 0 H ALA A 111 9.899 3.352 2.766 1.00 60.11 H new ATOM 0 HA ALA A 111 11.574 5.626 3.624 1.00 24.22 H new ATOM 0 HB1 ALA A 111 12.468 5.404 1.311 1.00 31.22 H new ATOM 0 HB2 ALA A 111 12.595 3.866 2.198 1.00 31.22 H new ATOM 0 HB3 ALA A 111 11.304 4.096 0.995 1.00 31.22 H new ATOM 702 N THR A 112 8.985 5.632 1.750 1.00 24.11 N ATOM 703 CA THR A 112 8.091 6.343 0.956 1.00 43.52 C ATOM 704 C THR A 112 6.631 6.168 1.462 1.00 64.43 C ATOM 705 O THR A 112 5.920 5.229 1.060 1.00 71.34 O ATOM 706 CB THR A 112 8.314 5.831 -0.475 1.00 53.01 C ATOM 707 OG1 THR A 112 9.648 6.172 -0.903 1.00 3.25 O ATOM 708 CG2 THR A 112 7.326 6.377 -1.422 1.00 3.21 C ATOM 709 OXT THR A 112 6.191 6.996 2.310 1.00 38.21 O ATOM 0 H THR A 112 8.699 4.668 1.923 1.00 24.11 H new ATOM 0 HA THR A 112 8.261 7.419 0.996 1.00 43.52 H new ATOM 0 HB THR A 112 8.188 4.748 -0.466 1.00 53.01 H new ATOM 0 HG1 THR A 112 9.935 5.552 -1.606 1.00 3.25 H new ATOM 0 HG21 THR A 112 7.524 5.987 -2.420 1.00 3.21 H new ATOM 0 HG22 THR A 112 6.323 6.084 -1.111 1.00 3.21 H new ATOM 0 HG23 THR A 112 7.399 7.464 -1.437 1.00 3.21 H new TER 717 THR A 112