USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 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 165:sc= -0.0606 (180deg=-0.371) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 79 GLN :FLIP amide:sc= -0.876 F(o=-2.1!,f=-0.88) USER MOD Single : A 80 SER OG : rot 180:sc= 0.0343 USER MOD Single : A 90 ASN : amide:sc= 1.19 K(o=1.2,f=-0.0015) USER MOD Single : A 92 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.066) USER MOD Single : A 93 ASN :FLIP amide:sc= 0.151 F(o=-1.1,f=0.15) USER MOD Single : A 95 SER OG : rot 180:sc= 0.099 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.00939 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.0026) USER MOD Single : A 112 THR OG1 : rot 143:sc= 0.445 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -18.514 -7.087 -9.542 1.00 11.00 N ATOM 2 CA MET A 65 -17.907 -5.806 -9.200 1.00 43.05 C ATOM 3 C MET A 65 -18.964 -4.835 -8.727 1.00 2.14 C ATOM 4 O MET A 65 -19.732 -4.302 -9.528 1.00 71.44 O ATOM 5 CB MET A 65 -17.159 -5.203 -10.404 1.00 74.15 C ATOM 6 CG MET A 65 -16.510 -3.851 -10.118 1.00 62.32 C ATOM 7 SD MET A 65 -15.270 -3.919 -8.805 1.00 43.42 S ATOM 8 CE MET A 65 -14.037 -4.995 -9.544 1.00 42.03 C ATOM 0 HA MET A 65 -17.189 -5.983 -8.399 1.00 43.05 H new ATOM 0 HB2 MET A 65 -16.389 -5.903 -10.728 1.00 74.15 H new ATOM 0 HB3 MET A 65 -17.857 -5.091 -11.234 1.00 74.15 H new ATOM 0 HG2 MET A 65 -16.044 -3.479 -11.030 1.00 62.32 H new ATOM 0 HG3 MET A 65 -17.284 -3.135 -9.841 1.00 62.32 H new ATOM 0 HE1 MET A 65 -13.106 -4.921 -8.982 1.00 42.03 H new ATOM 0 HE2 MET A 65 -14.393 -6.025 -9.523 1.00 42.03 H new ATOM 0 HE3 MET A 65 -13.862 -4.693 -10.577 1.00 42.03 H new ATOM 18 N SER A 66 -19.027 -4.615 -7.447 1.00 32.44 N ATOM 19 CA SER A 66 -19.935 -3.660 -6.906 1.00 54.30 C ATOM 20 C SER A 66 -19.257 -2.302 -6.932 1.00 34.34 C ATOM 21 O SER A 66 -18.616 -1.886 -5.964 1.00 32.42 O ATOM 22 CB SER A 66 -20.321 -4.064 -5.489 1.00 32.32 C ATOM 23 OG SER A 66 -20.862 -5.385 -5.494 1.00 34.21 O ATOM 0 H SER A 66 -18.451 -5.093 -6.754 1.00 32.44 H new ATOM 0 HA SER A 66 -20.851 -3.615 -7.494 1.00 54.30 H new ATOM 0 HB2 SER A 66 -19.448 -4.021 -4.838 1.00 32.32 H new ATOM 0 HB3 SER A 66 -21.053 -3.363 -5.088 1.00 32.32 H new ATOM 0 HG SER A 66 -21.107 -5.641 -4.581 1.00 34.21 H new ATOM 29 N GLY A 67 -19.311 -1.666 -8.077 1.00 55.20 N ATOM 30 CA GLY A 67 -18.634 -0.422 -8.238 1.00 64.24 C ATOM 31 C GLY A 67 -19.472 0.618 -8.906 1.00 1.10 C ATOM 32 O GLY A 67 -18.980 1.389 -9.718 1.00 72.23 O ATOM 0 H GLY A 67 -19.816 -1.994 -8.900 1.00 55.20 H new ATOM 0 HA2 GLY A 67 -18.322 -0.056 -7.260 1.00 64.24 H new ATOM 0 HA3 GLY A 67 -17.728 -0.581 -8.823 1.00 64.24 H new ATOM 36 N SER A 68 -20.732 0.637 -8.578 1.00 43.43 N ATOM 37 CA SER A 68 -21.627 1.653 -9.073 1.00 60.22 C ATOM 38 C SER A 68 -21.334 2.942 -8.308 1.00 71.32 C ATOM 39 O SER A 68 -21.473 4.058 -8.828 1.00 22.24 O ATOM 40 CB SER A 68 -23.057 1.191 -8.857 1.00 74.24 C ATOM 41 OG SER A 68 -23.220 -0.115 -9.398 1.00 55.04 O ATOM 0 H SER A 68 -21.171 -0.047 -7.962 1.00 43.43 H new ATOM 0 HA SER A 68 -21.487 1.831 -10.139 1.00 60.22 H new ATOM 0 HB2 SER A 68 -23.293 1.187 -7.793 1.00 74.24 H new ATOM 0 HB3 SER A 68 -23.750 1.883 -9.335 1.00 74.24 H new ATOM 0 HG SER A 68 -24.142 -0.415 -9.257 1.00 55.04 H new ATOM 47 N GLY A 69 -20.901 2.753 -7.084 1.00 73.32 N ATOM 48 CA GLY A 69 -20.462 3.815 -6.250 1.00 35.11 C ATOM 49 C GLY A 69 -19.170 3.420 -5.601 1.00 55.50 C ATOM 50 O GLY A 69 -19.164 2.889 -4.489 1.00 64.21 O ATOM 0 H GLY A 69 -20.848 1.834 -6.644 1.00 73.32 H new ATOM 0 HA2 GLY A 69 -20.327 4.724 -6.837 1.00 35.11 H new ATOM 0 HA3 GLY A 69 -21.213 4.034 -5.491 1.00 35.11 H new ATOM 54 N ARG A 70 -18.079 3.601 -6.317 1.00 71.32 N ATOM 55 CA ARG A 70 -16.776 3.262 -5.789 1.00 44.12 C ATOM 56 C ARG A 70 -16.318 4.308 -4.808 1.00 75.33 C ATOM 57 O ARG A 70 -16.683 5.492 -4.934 1.00 12.32 O ATOM 58 CB ARG A 70 -15.744 3.092 -6.886 1.00 33.43 C ATOM 59 CG ARG A 70 -16.062 1.959 -7.828 1.00 73.32 C ATOM 60 CD ARG A 70 -14.841 1.533 -8.589 1.00 34.24 C ATOM 61 NE ARG A 70 -14.258 2.620 -9.392 1.00 44.22 N ATOM 62 CZ ARG A 70 -13.328 2.465 -10.350 1.00 22.22 C ATOM 63 NH1 ARG A 70 -12.927 1.252 -10.712 1.00 34.23 N ATOM 64 NH2 ARG A 70 -12.804 3.533 -10.937 1.00 53.35 N ATOM 0 H ARG A 70 -18.070 3.980 -7.264 1.00 71.32 H new ATOM 0 HA ARG A 70 -16.875 2.305 -5.277 1.00 44.12 H new ATOM 0 HB2 ARG A 70 -15.671 4.019 -7.454 1.00 33.43 H new ATOM 0 HB3 ARG A 70 -14.768 2.917 -6.434 1.00 33.43 H new ATOM 0 HG2 ARG A 70 -16.457 1.113 -7.265 1.00 73.32 H new ATOM 0 HG3 ARG A 70 -16.840 2.269 -8.526 1.00 73.32 H new ATOM 0 HD2 ARG A 70 -14.092 1.164 -7.888 1.00 34.24 H new ATOM 0 HD3 ARG A 70 -15.100 0.702 -9.245 1.00 34.24 H new ATOM 0 HE ARG A 70 -14.586 3.568 -9.206 1.00 44.22 H new ATOM 0 HH11 ARG A 70 -13.325 0.428 -10.262 1.00 34.23 H new ATOM 0 HH12 ARG A 70 -12.221 1.144 -11.440 1.00 34.23 H new ATOM 0 HH21 ARG A 70 -13.107 4.467 -10.661 1.00 53.35 H new ATOM 0 HH22 ARG A 70 -12.098 3.420 -11.664 1.00 53.35 H new ATOM 78 N GLY A 71 -15.538 3.891 -3.843 1.00 43.01 N ATOM 79 CA GLY A 71 -15.068 4.797 -2.843 1.00 14.00 C ATOM 80 C GLY A 71 -14.023 5.739 -3.385 1.00 3.45 C ATOM 81 O GLY A 71 -13.260 5.392 -4.291 1.00 12.32 O ATOM 0 H GLY A 71 -15.219 2.928 -3.734 1.00 43.01 H new ATOM 0 HA2 GLY A 71 -15.907 5.372 -2.451 1.00 14.00 H new ATOM 0 HA3 GLY A 71 -14.651 4.233 -2.009 1.00 14.00 H new ATOM 85 N ARG A 72 -13.953 6.910 -2.806 1.00 54.34 N ATOM 86 CA ARG A 72 -12.996 7.938 -3.206 1.00 50.43 C ATOM 87 C ARG A 72 -11.606 7.597 -2.709 1.00 40.54 C ATOM 88 O ARG A 72 -10.623 8.245 -3.056 1.00 52.35 O ATOM 89 CB ARG A 72 -13.436 9.291 -2.674 1.00 13.40 C ATOM 90 CG ARG A 72 -14.720 9.790 -3.304 1.00 64.42 C ATOM 91 CD ARG A 72 -15.210 11.061 -2.647 1.00 33.32 C ATOM 92 NE ARG A 72 -14.162 12.086 -2.571 1.00 30.15 N ATOM 93 CZ ARG A 72 -14.168 13.252 -3.214 1.00 2.53 C ATOM 94 NH1 ARG A 72 -15.046 13.473 -4.199 1.00 21.45 N ATOM 95 NH2 ARG A 72 -13.245 14.158 -2.928 1.00 74.21 N ATOM 0 H ARG A 72 -14.560 7.190 -2.035 1.00 54.34 H new ATOM 0 HA ARG A 72 -12.965 7.982 -4.295 1.00 50.43 H new ATOM 0 HB2 ARG A 72 -13.571 9.224 -1.594 1.00 13.40 H new ATOM 0 HB3 ARG A 72 -12.645 10.019 -2.852 1.00 13.40 H new ATOM 0 HG2 ARG A 72 -14.558 9.969 -4.367 1.00 64.42 H new ATOM 0 HG3 ARG A 72 -15.487 9.020 -3.224 1.00 64.42 H new ATOM 0 HD2 ARG A 72 -16.059 11.453 -3.207 1.00 33.32 H new ATOM 0 HD3 ARG A 72 -15.567 10.834 -1.643 1.00 33.32 H new ATOM 0 HE ARG A 72 -13.359 11.888 -1.974 1.00 30.15 H new ATOM 0 HH11 ARG A 72 -15.714 12.747 -4.459 1.00 21.45 H new ATOM 0 HH12 ARG A 72 -15.048 14.367 -4.689 1.00 21.45 H new ATOM 0 HH21 ARG A 72 -12.538 13.960 -2.220 1.00 74.21 H new ATOM 0 HH22 ARG A 72 -13.242 15.054 -3.415 1.00 74.21 H new ATOM 109 N GLY A 73 -11.540 6.554 -1.910 1.00 65.25 N ATOM 110 CA GLY A 73 -10.294 6.073 -1.397 1.00 4.23 C ATOM 111 C GLY A 73 -9.627 5.111 -2.354 1.00 61.41 C ATOM 112 O GLY A 73 -8.541 4.577 -2.053 1.00 62.34 O ATOM 0 H GLY A 73 -12.354 6.022 -1.603 1.00 65.25 H new ATOM 0 HA2 GLY A 73 -9.630 6.916 -1.207 1.00 4.23 H new ATOM 0 HA3 GLY A 73 -10.462 5.577 -0.441 1.00 4.23 H new ATOM 116 N ALA A 74 -10.277 4.860 -3.498 1.00 20.04 N ATOM 117 CA ALA A 74 -9.710 4.006 -4.521 1.00 51.32 C ATOM 118 C ALA A 74 -8.452 4.643 -5.067 1.00 63.05 C ATOM 119 O ALA A 74 -8.336 5.873 -5.124 1.00 73.42 O ATOM 120 CB ALA A 74 -10.696 3.732 -5.636 1.00 53.42 C ATOM 0 H ALA A 74 -11.195 5.241 -3.728 1.00 20.04 H new ATOM 0 HA ALA A 74 -9.466 3.045 -4.068 1.00 51.32 H new ATOM 0 HB1 ALA A 74 -10.231 3.088 -6.383 1.00 53.42 H new ATOM 0 HB2 ALA A 74 -11.578 3.238 -5.229 1.00 53.42 H new ATOM 0 HB3 ALA A 74 -10.990 4.673 -6.101 1.00 53.42 H new ATOM 126 N ILE A 75 -7.530 3.835 -5.452 1.00 61.53 N ATOM 127 CA ILE A 75 -6.244 4.311 -5.845 1.00 22.21 C ATOM 128 C ILE A 75 -6.154 4.349 -7.356 1.00 62.21 C ATOM 129 O ILE A 75 -6.540 3.387 -8.039 1.00 71.04 O ATOM 130 CB ILE A 75 -5.148 3.406 -5.253 1.00 13.14 C ATOM 131 CG1 ILE A 75 -5.450 3.172 -3.778 1.00 52.40 C ATOM 132 CG2 ILE A 75 -3.799 4.087 -5.382 1.00 50.31 C ATOM 133 CD1 ILE A 75 -4.633 2.083 -3.141 1.00 51.23 C ATOM 0 H ILE A 75 -7.642 2.823 -5.505 1.00 61.53 H new ATOM 0 HA ILE A 75 -6.097 5.322 -5.464 1.00 22.21 H new ATOM 0 HB ILE A 75 -5.126 2.457 -5.789 1.00 13.14 H new ATOM 0 HG12 ILE A 75 -5.282 4.101 -3.234 1.00 52.40 H new ATOM 0 HG13 ILE A 75 -6.507 2.927 -3.671 1.00 52.40 H new ATOM 0 HG21 ILE A 75 -3.025 3.444 -4.962 1.00 50.31 H new ATOM 0 HG22 ILE A 75 -3.585 4.273 -6.434 1.00 50.31 H new ATOM 0 HG23 ILE A 75 -3.816 5.034 -4.842 1.00 50.31 H new ATOM 0 HD11 ILE A 75 -4.913 1.984 -2.092 1.00 51.23 H new ATOM 0 HD12 ILE A 75 -4.818 1.140 -3.656 1.00 51.23 H new ATOM 0 HD13 ILE A 75 -3.575 2.333 -3.212 1.00 51.23 H new ATOM 145 N ASP A 76 -5.662 5.455 -7.859 1.00 61.33 N ATOM 146 CA ASP A 76 -5.566 5.696 -9.296 1.00 12.44 C ATOM 147 C ASP A 76 -4.392 4.934 -9.873 1.00 23.02 C ATOM 148 O ASP A 76 -4.539 4.162 -10.815 1.00 41.24 O ATOM 149 CB ASP A 76 -5.409 7.189 -9.571 1.00 2.44 C ATOM 150 CG ASP A 76 -5.362 7.521 -11.042 1.00 61.12 C ATOM 151 OD1 ASP A 76 -6.412 7.853 -11.616 1.00 32.23 O ATOM 152 OD2 ASP A 76 -4.269 7.503 -11.643 1.00 40.31 O ATOM 0 H ASP A 76 -5.312 6.224 -7.287 1.00 61.33 H new ATOM 0 HA ASP A 76 -6.482 5.347 -9.773 1.00 12.44 H new ATOM 0 HB2 ASP A 76 -6.238 7.726 -9.110 1.00 2.44 H new ATOM 0 HB3 ASP A 76 -4.495 7.545 -9.095 1.00 2.44 H new ATOM 157 N ARG A 77 -3.233 5.147 -9.302 1.00 74.25 N ATOM 158 CA ARG A 77 -2.049 4.424 -9.711 1.00 43.32 C ATOM 159 C ARG A 77 -2.035 3.104 -8.989 1.00 73.12 C ATOM 160 O ARG A 77 -2.532 3.008 -7.880 1.00 71.25 O ATOM 161 CB ARG A 77 -0.749 5.176 -9.361 1.00 31.13 C ATOM 162 CG ARG A 77 -0.351 6.365 -10.240 1.00 61.21 C ATOM 163 CD ARG A 77 -1.317 7.535 -10.173 1.00 31.01 C ATOM 164 NE ARG A 77 -0.729 8.742 -10.784 1.00 13.21 N ATOM 165 CZ ARG A 77 -1.413 9.756 -11.355 1.00 72.05 C ATOM 166 NH1 ARG A 77 -2.703 9.633 -11.635 1.00 34.22 N ATOM 167 NH2 ARG A 77 -0.772 10.866 -11.703 1.00 61.15 N ATOM 0 H ARG A 77 -3.081 5.818 -8.549 1.00 74.25 H new ATOM 0 HA ARG A 77 -2.086 4.303 -10.794 1.00 43.32 H new ATOM 0 HB2 ARG A 77 -0.835 5.533 -8.335 1.00 31.13 H new ATOM 0 HB3 ARG A 77 0.069 4.456 -9.381 1.00 31.13 H new ATOM 0 HG2 ARG A 77 0.640 6.708 -9.942 1.00 61.21 H new ATOM 0 HG3 ARG A 77 -0.275 6.029 -11.274 1.00 61.21 H new ATOM 0 HD2 ARG A 77 -2.243 7.277 -10.687 1.00 31.01 H new ATOM 0 HD3 ARG A 77 -1.576 7.738 -9.134 1.00 31.01 H new ATOM 0 HE ARG A 77 0.288 8.817 -10.774 1.00 13.21 H new ATOM 0 HH11 ARG A 77 -3.191 8.764 -11.419 1.00 34.22 H new ATOM 0 HH12 ARG A 77 -3.207 10.408 -12.067 1.00 34.22 H new ATOM 0 HH21 ARG A 77 0.231 10.948 -11.538 1.00 61.15 H new ATOM 0 HH22 ARG A 77 -1.283 11.636 -12.135 1.00 61.15 H new ATOM 181 N GLU A 78 -1.496 2.097 -9.590 1.00 10.41 N ATOM 182 CA GLU A 78 -1.376 0.850 -8.901 1.00 73.02 C ATOM 183 C GLU A 78 -0.245 0.959 -7.919 1.00 4.54 C ATOM 184 O GLU A 78 0.854 1.391 -8.287 1.00 60.31 O ATOM 185 CB GLU A 78 -1.094 -0.309 -9.840 1.00 11.54 C ATOM 186 CG GLU A 78 -2.201 -0.645 -10.797 1.00 50.13 C ATOM 187 CD GLU A 78 -1.860 -1.865 -11.592 1.00 12.45 C ATOM 188 OE1 GLU A 78 -1.268 -1.730 -12.677 1.00 31.22 O ATOM 189 OE2 GLU A 78 -2.150 -2.997 -11.132 1.00 4.42 O ATOM 0 H GLU A 78 -1.135 2.108 -10.544 1.00 10.41 H new ATOM 0 HA GLU A 78 -2.326 0.649 -8.405 1.00 73.02 H new ATOM 0 HB2 GLU A 78 -0.197 -0.079 -10.415 1.00 11.54 H new ATOM 0 HB3 GLU A 78 -0.872 -1.193 -9.242 1.00 11.54 H new ATOM 0 HG2 GLU A 78 -3.127 -0.811 -10.246 1.00 50.13 H new ATOM 0 HG3 GLU A 78 -2.376 0.196 -11.468 1.00 50.13 H new ATOM 196 N GLN A 79 -0.491 0.571 -6.687 1.00 63.43 N ATOM 197 CA GLN A 79 0.548 0.586 -5.686 1.00 71.15 C ATOM 198 C GLN A 79 1.626 -0.381 -6.069 1.00 23.34 C ATOM 199 O GLN A 79 2.794 -0.118 -5.877 1.00 62.11 O ATOM 200 CB GLN A 79 0.017 0.271 -4.296 1.00 75.14 C ATOM 201 CG GLN A 79 -0.847 1.368 -3.712 1.00 71.41 C ATOM 202 CD GLN A 79 -0.127 2.712 -3.623 1.00 31.44 C ATOM 203 OE1 GLN A 79 -0.872 3.776 -3.666 1.00 14.24 O flip ATOM 204 NE2 GLN A 79 1.089 2.785 -3.489 1.00 62.24 N flip ATOM 0 H GLN A 79 -1.399 0.243 -6.357 1.00 63.43 H new ATOM 0 HA GLN A 79 0.957 1.596 -5.644 1.00 71.15 H new ATOM 0 HB2 GLN A 79 -0.562 -0.652 -4.338 1.00 75.14 H new ATOM 0 HB3 GLN A 79 0.859 0.089 -3.628 1.00 75.14 H new ATOM 0 HG2 GLN A 79 -1.742 1.482 -4.323 1.00 71.41 H new ATOM 0 HG3 GLN A 79 -1.176 1.072 -2.716 1.00 71.41 H new ATOM 0 HE21 GLN A 79 1.651 1.934 -3.458 1.00 62.24 H new ATOM 0 HE22 GLN A 79 1.539 3.697 -3.408 1.00 62.24 H new ATOM 213 N SER A 80 1.217 -1.478 -6.674 1.00 75.13 N ATOM 214 CA SER A 80 2.135 -2.481 -7.150 1.00 33.23 C ATOM 215 C SER A 80 3.100 -1.858 -8.170 1.00 51.01 C ATOM 216 O SER A 80 4.314 -2.031 -8.081 1.00 13.11 O ATOM 217 CB SER A 80 1.345 -3.592 -7.800 1.00 0.11 C ATOM 218 OG SER A 80 0.222 -3.930 -7.006 1.00 13.21 O ATOM 0 H SER A 80 0.236 -1.695 -6.848 1.00 75.13 H new ATOM 0 HA SER A 80 2.715 -2.880 -6.318 1.00 33.23 H new ATOM 0 HB2 SER A 80 1.017 -3.281 -8.792 1.00 0.11 H new ATOM 0 HB3 SER A 80 1.980 -4.468 -7.934 1.00 0.11 H new ATOM 0 HG SER A 80 -0.281 -4.650 -7.441 1.00 13.21 H new ATOM 224 N ALA A 81 2.556 -1.079 -9.088 1.00 74.10 N ATOM 225 CA ALA A 81 3.359 -0.434 -10.096 1.00 4.10 C ATOM 226 C ALA A 81 4.259 0.599 -9.449 1.00 21.42 C ATOM 227 O ALA A 81 5.446 0.653 -9.737 1.00 42.21 O ATOM 228 CB ALA A 81 2.475 0.200 -11.150 1.00 75.23 C ATOM 0 H ALA A 81 1.557 -0.881 -9.151 1.00 74.10 H new ATOM 0 HA ALA A 81 3.984 -1.180 -10.588 1.00 4.10 H new ATOM 0 HB1 ALA A 81 3.097 0.683 -11.904 1.00 75.23 H new ATOM 0 HB2 ALA A 81 1.863 -0.569 -11.622 1.00 75.23 H new ATOM 0 HB3 ALA A 81 1.828 0.943 -10.683 1.00 75.23 H new ATOM 234 N ALA A 82 3.692 1.355 -8.521 1.00 55.35 N ATOM 235 CA ALA A 82 4.405 2.394 -7.797 1.00 3.25 C ATOM 236 C ALA A 82 5.587 1.820 -7.008 1.00 22.35 C ATOM 237 O ALA A 82 6.707 2.359 -7.061 1.00 62.22 O ATOM 238 CB ALA A 82 3.449 3.124 -6.870 1.00 5.23 C ATOM 0 H ALA A 82 2.714 1.263 -8.247 1.00 55.35 H new ATOM 0 HA ALA A 82 4.809 3.099 -8.523 1.00 3.25 H new ATOM 0 HB1 ALA A 82 3.989 3.902 -6.330 1.00 5.23 H new ATOM 0 HB2 ALA A 82 2.649 3.577 -7.456 1.00 5.23 H new ATOM 0 HB3 ALA A 82 3.022 2.418 -6.158 1.00 5.23 H new ATOM 244 N ILE A 83 5.351 0.720 -6.310 1.00 43.11 N ATOM 245 CA ILE A 83 6.388 0.075 -5.530 1.00 1.34 C ATOM 246 C ILE A 83 7.448 -0.520 -6.461 1.00 25.32 C ATOM 247 O ILE A 83 8.627 -0.465 -6.170 1.00 1.53 O ATOM 248 CB ILE A 83 5.809 -1.021 -4.585 1.00 1.12 C ATOM 249 CG1 ILE A 83 4.789 -0.414 -3.612 1.00 43.20 C ATOM 250 CG2 ILE A 83 6.928 -1.710 -3.800 1.00 55.43 C ATOM 251 CD1 ILE A 83 4.088 -1.430 -2.728 1.00 52.12 C ATOM 0 H ILE A 83 4.444 0.255 -6.270 1.00 43.11 H new ATOM 0 HA ILE A 83 6.851 0.833 -4.897 1.00 1.34 H new ATOM 0 HB ILE A 83 5.307 -1.764 -5.204 1.00 1.12 H new ATOM 0 HG12 ILE A 83 5.297 0.313 -2.978 1.00 43.20 H new ATOM 0 HG13 ILE A 83 4.039 0.132 -4.184 1.00 43.20 H new ATOM 0 HG21 ILE A 83 6.500 -2.471 -3.147 1.00 55.43 H new ATOM 0 HG22 ILE A 83 7.625 -2.179 -4.495 1.00 55.43 H new ATOM 0 HG23 ILE A 83 7.458 -0.972 -3.198 1.00 55.43 H new ATOM 0 HD11 ILE A 83 3.385 -0.917 -2.071 1.00 52.12 H new ATOM 0 HD12 ILE A 83 3.549 -2.144 -3.351 1.00 52.12 H new ATOM 0 HD13 ILE A 83 4.827 -1.960 -2.126 1.00 52.12 H new ATOM 263 N ARG A 84 7.020 -1.042 -7.602 1.00 15.10 N ATOM 264 CA ARG A 84 7.945 -1.593 -8.588 1.00 12.01 C ATOM 265 C ARG A 84 8.811 -0.513 -9.218 1.00 72.14 C ATOM 266 O ARG A 84 10.004 -0.726 -9.462 1.00 41.32 O ATOM 267 CB ARG A 84 7.203 -2.399 -9.635 1.00 22.33 C ATOM 268 CG ARG A 84 6.725 -3.730 -9.101 1.00 72.15 C ATOM 269 CD ARG A 84 5.788 -4.436 -10.049 1.00 42.10 C ATOM 270 NE ARG A 84 6.412 -4.716 -11.335 1.00 14.04 N ATOM 271 CZ ARG A 84 5.899 -5.510 -12.293 1.00 4.13 C ATOM 272 NH1 ARG A 84 4.711 -6.087 -12.128 1.00 52.24 N ATOM 273 NH2 ARG A 84 6.565 -5.684 -13.426 1.00 52.00 N ATOM 0 H ARG A 84 6.037 -1.096 -7.870 1.00 15.10 H new ATOM 0 HA ARG A 84 8.620 -2.270 -8.064 1.00 12.01 H new ATOM 0 HB2 ARG A 84 6.348 -1.826 -9.993 1.00 22.33 H new ATOM 0 HB3 ARG A 84 7.856 -2.567 -10.491 1.00 22.33 H new ATOM 0 HG2 ARG A 84 7.586 -4.369 -8.905 1.00 72.15 H new ATOM 0 HG3 ARG A 84 6.221 -3.574 -8.147 1.00 72.15 H new ATOM 0 HD2 ARG A 84 5.454 -5.371 -9.598 1.00 42.10 H new ATOM 0 HD3 ARG A 84 4.901 -3.822 -10.204 1.00 42.10 H new ATOM 0 HE ARG A 84 7.311 -4.274 -11.525 1.00 14.04 H new ATOM 0 HH11 ARG A 84 4.182 -5.929 -11.270 1.00 52.24 H new ATOM 0 HH12 ARG A 84 4.330 -6.687 -12.859 1.00 52.24 H new ATOM 0 HH21 ARG A 84 7.461 -5.217 -13.568 1.00 52.00 H new ATOM 0 HH22 ARG A 84 6.182 -6.285 -14.156 1.00 52.00 H new ATOM 287 N GLU A 85 8.224 0.649 -9.454 1.00 24.42 N ATOM 288 CA GLU A 85 8.972 1.788 -9.947 1.00 61.22 C ATOM 289 C GLU A 85 10.014 2.198 -8.921 1.00 72.04 C ATOM 290 O GLU A 85 11.183 2.407 -9.259 1.00 62.31 O ATOM 291 CB GLU A 85 8.046 2.960 -10.267 1.00 4.30 C ATOM 292 CG GLU A 85 7.089 2.698 -11.419 1.00 60.40 C ATOM 293 CD GLU A 85 6.158 3.852 -11.669 1.00 15.24 C ATOM 294 OE1 GLU A 85 4.954 3.756 -11.341 1.00 22.42 O ATOM 295 OE2 GLU A 85 6.610 4.886 -12.197 1.00 21.40 O ATOM 0 H GLU A 85 7.230 0.826 -9.311 1.00 24.42 H new ATOM 0 HA GLU A 85 9.472 1.500 -10.872 1.00 61.22 H new ATOM 0 HB2 GLU A 85 7.467 3.206 -9.377 1.00 4.30 H new ATOM 0 HB3 GLU A 85 8.652 3.834 -10.504 1.00 4.30 H new ATOM 0 HG2 GLU A 85 7.662 2.495 -12.324 1.00 60.40 H new ATOM 0 HG3 GLU A 85 6.504 1.804 -11.205 1.00 60.40 H new ATOM 302 N TRP A 86 9.595 2.236 -7.658 1.00 42.24 N ATOM 303 CA TRP A 86 10.457 2.583 -6.549 1.00 74.43 C ATOM 304 C TRP A 86 11.581 1.543 -6.438 1.00 74.34 C ATOM 305 O TRP A 86 12.765 1.889 -6.263 1.00 14.33 O ATOM 306 CB TRP A 86 9.607 2.637 -5.258 1.00 41.12 C ATOM 307 CG TRP A 86 10.372 2.905 -3.999 1.00 62.35 C ATOM 308 CD1 TRP A 86 10.568 4.106 -3.390 1.00 54.51 C ATOM 309 CD2 TRP A 86 11.021 1.931 -3.181 1.00 33.31 C ATOM 310 NE1 TRP A 86 11.337 3.940 -2.272 1.00 55.34 N ATOM 311 CE2 TRP A 86 11.624 2.610 -2.118 1.00 61.45 C ATOM 312 CE3 TRP A 86 11.156 0.551 -3.269 1.00 44.00 C ATOM 313 CZ2 TRP A 86 12.361 1.954 -1.143 1.00 23.34 C ATOM 314 CZ3 TRP A 86 11.883 -0.104 -2.300 1.00 64.03 C ATOM 315 CH2 TRP A 86 12.478 0.599 -1.252 1.00 74.42 C ATOM 0 H TRP A 86 8.637 2.023 -7.381 1.00 42.24 H new ATOM 0 HA TRP A 86 10.915 3.560 -6.705 1.00 74.43 H new ATOM 0 HB2 TRP A 86 8.848 3.411 -5.374 1.00 41.12 H new ATOM 0 HB3 TRP A 86 9.081 1.689 -5.149 1.00 41.12 H new ATOM 0 HD1 TRP A 86 10.175 5.050 -3.738 1.00 54.51 H new ATOM 0 HE1 TRP A 86 11.647 4.688 -1.651 1.00 55.34 H new ATOM 0 HE3 TRP A 86 10.700 0.003 -4.081 1.00 44.00 H new ATOM 0 HZ2 TRP A 86 12.824 2.494 -0.330 1.00 23.34 H new ATOM 0 HZ3 TRP A 86 11.994 -1.177 -2.352 1.00 64.03 H new ATOM 0 HH2 TRP A 86 13.045 0.058 -0.509 1.00 74.42 H new ATOM 326 N ALA A 87 11.202 0.280 -6.570 1.00 64.51 N ATOM 327 CA ALA A 87 12.114 -0.845 -6.525 1.00 12.33 C ATOM 328 C ALA A 87 13.202 -0.696 -7.570 1.00 70.34 C ATOM 329 O ALA A 87 14.377 -0.842 -7.269 1.00 50.44 O ATOM 330 CB ALA A 87 11.354 -2.146 -6.732 1.00 61.00 C ATOM 0 H ALA A 87 10.230 0.007 -6.714 1.00 64.51 H new ATOM 0 HA ALA A 87 12.586 -0.867 -5.543 1.00 12.33 H new ATOM 0 HB1 ALA A 87 12.050 -2.984 -6.696 1.00 61.00 H new ATOM 0 HB2 ALA A 87 10.608 -2.260 -5.946 1.00 61.00 H new ATOM 0 HB3 ALA A 87 10.859 -2.127 -7.703 1.00 61.00 H new ATOM 336 N ARG A 88 12.814 -0.350 -8.777 1.00 15.32 N ATOM 337 CA ARG A 88 13.771 -0.175 -9.856 1.00 62.32 C ATOM 338 C ARG A 88 14.647 1.052 -9.634 1.00 13.23 C ATOM 339 O ARG A 88 15.821 1.038 -9.970 1.00 62.35 O ATOM 340 CB ARG A 88 13.094 -0.146 -11.230 1.00 32.10 C ATOM 341 CG ARG A 88 12.448 -1.474 -11.634 1.00 55.42 C ATOM 342 CD ARG A 88 13.470 -2.608 -11.616 1.00 20.41 C ATOM 343 NE ARG A 88 12.926 -3.874 -12.121 1.00 33.51 N ATOM 344 CZ ARG A 88 13.608 -5.020 -12.206 1.00 45.11 C ATOM 345 NH1 ARG A 88 14.806 -5.139 -11.634 1.00 71.41 N ATOM 346 NH2 ARG A 88 13.068 -6.057 -12.830 1.00 52.13 N ATOM 0 H ARG A 88 11.843 -0.183 -9.040 1.00 15.32 H new ATOM 0 HA ARG A 88 14.423 -1.048 -9.845 1.00 62.32 H new ATOM 0 HB2 ARG A 88 12.331 0.633 -11.231 1.00 32.10 H new ATOM 0 HB3 ARG A 88 13.833 0.130 -11.982 1.00 32.10 H new ATOM 0 HG2 ARG A 88 11.630 -1.706 -10.953 1.00 55.42 H new ATOM 0 HG3 ARG A 88 12.017 -1.384 -12.631 1.00 55.42 H new ATOM 0 HD2 ARG A 88 14.333 -2.323 -12.218 1.00 20.41 H new ATOM 0 HD3 ARG A 88 13.827 -2.753 -10.596 1.00 20.41 H new ATOM 0 HE ARG A 88 11.954 -3.880 -12.430 1.00 33.51 H new ATOM 0 HH11 ARG A 88 15.209 -4.352 -11.126 1.00 71.41 H new ATOM 0 HH12 ARG A 88 15.320 -6.018 -11.704 1.00 71.41 H new ATOM 0 HH21 ARG A 88 12.138 -5.977 -13.241 1.00 52.13 H new ATOM 0 HH22 ARG A 88 13.582 -6.935 -12.899 1.00 52.13 H new ATOM 360 N ARG A 89 14.078 2.089 -9.034 1.00 52.21 N ATOM 361 CA ARG A 89 14.826 3.309 -8.680 1.00 40.21 C ATOM 362 C ARG A 89 15.918 3.004 -7.671 1.00 24.12 C ATOM 363 O ARG A 89 17.028 3.521 -7.750 1.00 44.23 O ATOM 364 CB ARG A 89 13.889 4.360 -8.072 1.00 43.11 C ATOM 365 CG ARG A 89 12.913 4.982 -9.043 1.00 63.30 C ATOM 366 CD ARG A 89 13.628 5.827 -10.068 1.00 14.35 C ATOM 367 NE ARG A 89 14.319 6.961 -9.449 1.00 64.20 N ATOM 368 CZ ARG A 89 14.220 8.238 -9.844 1.00 45.40 C ATOM 369 NH1 ARG A 89 13.411 8.576 -10.850 1.00 62.34 N ATOM 370 NH2 ARG A 89 14.921 9.170 -9.214 1.00 32.14 N ATOM 0 H ARG A 89 13.092 2.118 -8.776 1.00 52.21 H new ATOM 0 HA ARG A 89 15.272 3.693 -9.598 1.00 40.21 H new ATOM 0 HB2 ARG A 89 13.327 3.898 -7.261 1.00 43.11 H new ATOM 0 HB3 ARG A 89 14.494 5.152 -7.630 1.00 43.11 H new ATOM 0 HG2 ARG A 89 12.346 4.198 -9.545 1.00 63.30 H new ATOM 0 HG3 ARG A 89 12.195 5.596 -8.499 1.00 63.30 H new ATOM 0 HD2 ARG A 89 14.349 5.212 -10.608 1.00 14.35 H new ATOM 0 HD3 ARG A 89 12.910 6.195 -10.801 1.00 14.35 H new ATOM 0 HE ARG A 89 14.925 6.763 -8.653 1.00 64.20 H new ATOM 0 HH11 ARG A 89 12.862 7.860 -11.325 1.00 62.34 H new ATOM 0 HH12 ARG A 89 13.342 9.550 -11.144 1.00 62.34 H new ATOM 0 HH21 ARG A 89 15.529 8.913 -8.436 1.00 32.14 H new ATOM 0 HH22 ARG A 89 14.853 10.145 -9.507 1.00 32.14 H new ATOM 384 N ASN A 90 15.591 2.156 -6.740 1.00 35.14 N ATOM 385 CA ASN A 90 16.487 1.835 -5.648 1.00 63.43 C ATOM 386 C ASN A 90 17.429 0.689 -5.974 1.00 1.44 C ATOM 387 O ASN A 90 18.530 0.611 -5.426 1.00 74.54 O ATOM 388 CB ASN A 90 15.688 1.596 -4.372 1.00 11.52 C ATOM 389 CG ASN A 90 15.163 2.903 -3.786 1.00 42.33 C ATOM 390 OD1 ASN A 90 15.814 3.521 -2.933 1.00 4.04 O ATOM 391 ND2 ASN A 90 14.028 3.363 -4.264 1.00 34.24 N ATOM 0 H ASN A 90 14.698 1.663 -6.709 1.00 35.14 H new ATOM 0 HA ASN A 90 17.138 2.694 -5.484 1.00 63.43 H new ATOM 0 HB2 ASN A 90 14.852 0.930 -4.585 1.00 11.52 H new ATOM 0 HB3 ASN A 90 16.317 1.093 -3.637 1.00 11.52 H new ATOM 0 HD21 ASN A 90 13.659 4.254 -3.933 1.00 34.24 H new ATOM 0 HD22 ASN A 90 13.516 2.829 -4.966 1.00 34.24 H new ATOM 398 N GLY A 91 17.014 -0.183 -6.861 1.00 11.52 N ATOM 399 CA GLY A 91 17.881 -1.251 -7.296 1.00 0.35 C ATOM 400 C GLY A 91 17.447 -2.614 -6.814 1.00 61.15 C ATOM 401 O GLY A 91 18.273 -3.501 -6.657 1.00 10.54 O ATOM 0 H GLY A 91 16.090 -0.175 -7.292 1.00 11.52 H new ATOM 0 HA2 GLY A 91 17.920 -1.255 -8.385 1.00 0.35 H new ATOM 0 HA3 GLY A 91 18.893 -1.054 -6.941 1.00 0.35 H new ATOM 405 N HIS A 92 16.165 -2.787 -6.611 1.00 3.02 N ATOM 406 CA HIS A 92 15.615 -4.043 -6.165 1.00 73.21 C ATOM 407 C HIS A 92 15.097 -4.822 -7.354 1.00 11.20 C ATOM 408 O HIS A 92 14.517 -4.242 -8.291 1.00 71.44 O ATOM 409 CB HIS A 92 14.458 -3.823 -5.179 1.00 52.43 C ATOM 410 CG HIS A 92 14.832 -3.181 -3.879 1.00 23.03 C ATOM 411 ND1 HIS A 92 14.991 -3.867 -2.698 1.00 4.24 N ATOM 412 CD2 HIS A 92 15.047 -1.882 -3.587 1.00 53.42 C ATOM 413 CE1 HIS A 92 15.287 -2.985 -1.748 1.00 31.43 C ATOM 414 NE2 HIS A 92 15.336 -1.757 -2.233 1.00 10.43 N ATOM 0 H HIS A 92 15.469 -2.055 -6.752 1.00 3.02 H new ATOM 0 HA HIS A 92 16.407 -4.597 -5.662 1.00 73.21 H new ATOM 0 HB2 HIS A 92 13.702 -3.206 -5.665 1.00 52.43 H new ATOM 0 HB3 HIS A 92 13.995 -4.787 -4.968 1.00 52.43 H new ATOM 0 HD2 HIS A 92 15.002 -1.067 -4.294 1.00 53.42 H new ATOM 0 HE1 HIS A 92 15.464 -3.240 -0.714 1.00 31.43 H new ATOM 0 HE2 HIS A 92 15.542 -0.899 -1.722 1.00 10.43 H new ATOM 422 N ASN A 93 15.292 -6.112 -7.332 1.00 65.23 N ATOM 423 CA ASN A 93 14.815 -6.955 -8.396 1.00 54.13 C ATOM 424 C ASN A 93 13.493 -7.571 -8.037 1.00 63.33 C ATOM 425 O ASN A 93 13.418 -8.504 -7.243 1.00 71.53 O ATOM 426 CB ASN A 93 15.820 -8.037 -8.770 1.00 55.32 C ATOM 427 CG ASN A 93 15.820 -8.303 -10.252 1.00 43.25 C ATOM 428 OD1 ASN A 93 16.647 -7.598 -10.990 1.00 22.13 O flip ATOM 429 ND2 ASN A 93 15.066 -9.128 -10.732 1.00 5.34 N flip ATOM 0 H ASN A 93 15.781 -6.605 -6.585 1.00 65.23 H new ATOM 0 HA ASN A 93 14.683 -6.318 -9.270 1.00 54.13 H new ATOM 0 HB2 ASN A 93 16.818 -7.733 -8.454 1.00 55.32 H new ATOM 0 HB3 ASN A 93 15.582 -8.956 -8.234 1.00 55.32 H new ATOM 0 HD21 ASN A 93 14.437 -9.657 -10.128 1.00 5.34 H new ATOM 0 HD22 ASN A 93 15.062 -9.291 -11.739 1.00 5.34 H new ATOM 436 N VAL A 94 12.448 -7.000 -8.562 1.00 43.23 N ATOM 437 CA VAL A 94 11.107 -7.503 -8.335 1.00 63.41 C ATOM 438 C VAL A 94 10.668 -8.351 -9.537 1.00 24.41 C ATOM 439 O VAL A 94 9.739 -9.172 -9.444 1.00 71.12 O ATOM 440 CB VAL A 94 10.126 -6.319 -8.073 1.00 54.30 C ATOM 441 CG1 VAL A 94 8.697 -6.781 -7.899 1.00 2.15 C ATOM 442 CG2 VAL A 94 10.559 -5.556 -6.838 1.00 14.54 C ATOM 0 H VAL A 94 12.492 -6.174 -9.159 1.00 43.23 H new ATOM 0 HA VAL A 94 11.096 -8.138 -7.449 1.00 63.41 H new ATOM 0 HB VAL A 94 10.161 -5.673 -8.950 1.00 54.30 H new ATOM 0 HG11 VAL A 94 8.055 -5.919 -7.719 1.00 2.15 H new ATOM 0 HG12 VAL A 94 8.369 -7.296 -8.802 1.00 2.15 H new ATOM 0 HG13 VAL A 94 8.636 -7.462 -7.050 1.00 2.15 H new ATOM 0 HG21 VAL A 94 9.870 -4.730 -6.660 1.00 14.54 H new ATOM 0 HG22 VAL A 94 10.554 -6.224 -5.977 1.00 14.54 H new ATOM 0 HG23 VAL A 94 11.565 -5.163 -6.987 1.00 14.54 H new ATOM 452 N SER A 95 11.388 -8.172 -10.643 1.00 24.41 N ATOM 453 CA SER A 95 11.136 -8.870 -11.896 1.00 5.14 C ATOM 454 C SER A 95 9.773 -8.452 -12.496 1.00 14.21 C ATOM 455 O SER A 95 9.083 -7.550 -11.982 1.00 72.24 O ATOM 456 CB SER A 95 11.250 -10.425 -11.701 1.00 1.10 C ATOM 457 OG SER A 95 11.041 -11.160 -12.920 1.00 3.22 O ATOM 0 H SER A 95 12.176 -7.526 -10.691 1.00 24.41 H new ATOM 0 HA SER A 95 11.902 -8.581 -12.615 1.00 5.14 H new ATOM 0 HB2 SER A 95 12.236 -10.665 -11.303 1.00 1.10 H new ATOM 0 HB3 SER A 95 10.520 -10.747 -10.959 1.00 1.10 H new ATOM 0 HG SER A 95 11.125 -12.120 -12.742 1.00 3.22 H new ATOM 463 N THR A 96 9.452 -9.030 -13.611 1.00 14.34 N ATOM 464 CA THR A 96 8.201 -8.830 -14.269 1.00 60.31 C ATOM 465 C THR A 96 7.331 -10.080 -14.122 1.00 71.32 C ATOM 466 O THR A 96 6.096 -10.020 -14.234 1.00 72.45 O ATOM 467 CB THR A 96 8.441 -8.529 -15.762 1.00 51.10 C ATOM 468 OG1 THR A 96 9.403 -9.469 -16.287 1.00 30.52 O ATOM 469 CG2 THR A 96 8.961 -7.109 -15.956 1.00 20.52 C ATOM 0 H THR A 96 10.073 -9.673 -14.102 1.00 14.34 H new ATOM 0 HA THR A 96 7.687 -7.984 -13.812 1.00 60.31 H new ATOM 0 HB THR A 96 7.494 -8.624 -16.293 1.00 51.10 H new ATOM 0 HG1 THR A 96 9.558 -9.283 -17.237 1.00 30.52 H new ATOM 0 HG21 THR A 96 9.122 -6.922 -17.018 1.00 20.52 H new ATOM 0 HG22 THR A 96 8.231 -6.398 -15.569 1.00 20.52 H new ATOM 0 HG23 THR A 96 9.903 -6.990 -15.420 1.00 20.52 H new ATOM 477 N ARG A 97 7.984 -11.209 -13.835 1.00 44.42 N ATOM 478 CA ARG A 97 7.284 -12.481 -13.722 1.00 45.52 C ATOM 479 C ARG A 97 6.527 -12.515 -12.419 1.00 24.04 C ATOM 480 O ARG A 97 5.319 -12.769 -12.378 1.00 12.32 O ATOM 481 CB ARG A 97 8.255 -13.661 -13.713 1.00 43.21 C ATOM 482 CG ARG A 97 9.293 -13.683 -14.809 1.00 23.40 C ATOM 483 CD ARG A 97 10.094 -14.965 -14.714 1.00 74.44 C ATOM 484 NE ARG A 97 11.319 -14.930 -15.503 1.00 24.15 N ATOM 485 CZ ARG A 97 11.884 -15.992 -16.075 1.00 12.44 C ATOM 486 NH1 ARG A 97 11.192 -17.123 -16.235 1.00 71.52 N ATOM 487 NH2 ARG A 97 13.124 -15.902 -16.545 1.00 61.40 N ATOM 0 H ARG A 97 8.990 -11.264 -13.678 1.00 44.42 H new ATOM 0 HA ARG A 97 6.619 -12.566 -14.581 1.00 45.52 H new ATOM 0 HB2 ARG A 97 8.771 -13.672 -12.753 1.00 43.21 H new ATOM 0 HB3 ARG A 97 7.675 -14.582 -13.773 1.00 43.21 H new ATOM 0 HG2 ARG A 97 8.811 -13.613 -15.784 1.00 23.40 H new ATOM 0 HG3 ARG A 97 9.953 -12.821 -14.718 1.00 23.40 H new ATOM 0 HD2 ARG A 97 10.346 -15.153 -13.670 1.00 74.44 H new ATOM 0 HD3 ARG A 97 9.476 -15.799 -15.048 1.00 74.44 H new ATOM 0 HE ARG A 97 11.777 -14.027 -15.626 1.00 24.15 H new ATOM 0 HH11 ARG A 97 10.224 -17.178 -15.918 1.00 71.52 H new ATOM 0 HH12 ARG A 97 11.632 -17.932 -16.674 1.00 71.52 H new ATOM 0 HH21 ARG A 97 13.637 -15.024 -16.466 1.00 61.40 H new ATOM 0 HH22 ARG A 97 13.563 -16.711 -16.984 1.00 61.40 H new ATOM 501 N GLY A 98 7.245 -12.228 -11.359 1.00 74.50 N ATOM 502 CA GLY A 98 6.688 -12.317 -10.049 1.00 34.34 C ATOM 503 C GLY A 98 5.972 -11.071 -9.627 1.00 72.44 C ATOM 504 O GLY A 98 5.579 -10.232 -10.463 1.00 52.32 O ATOM 0 H GLY A 98 8.220 -11.930 -11.389 1.00 74.50 H new ATOM 0 HA2 GLY A 98 5.994 -13.157 -10.012 1.00 34.34 H new ATOM 0 HA3 GLY A 98 7.485 -12.530 -9.336 1.00 34.34 H new ATOM 508 N ARG A 99 5.820 -10.939 -8.349 1.00 3.22 N ATOM 509 CA ARG A 99 5.139 -9.840 -7.771 1.00 40.45 C ATOM 510 C ARG A 99 6.008 -9.323 -6.630 1.00 53.30 C ATOM 511 O ARG A 99 7.059 -9.901 -6.350 1.00 42.41 O ATOM 512 CB ARG A 99 3.736 -10.292 -7.327 1.00 62.42 C ATOM 513 CG ARG A 99 2.787 -9.190 -6.909 1.00 1.13 C ATOM 514 CD ARG A 99 1.375 -9.714 -6.784 1.00 3.13 C ATOM 515 NE ARG A 99 0.457 -8.671 -6.343 1.00 64.43 N ATOM 516 CZ ARG A 99 -0.529 -8.129 -7.075 1.00 72.13 C ATOM 517 NH1 ARG A 99 -0.693 -8.477 -8.353 1.00 72.31 N ATOM 518 NH2 ARG A 99 -1.333 -7.226 -6.523 1.00 0.54 N ATOM 0 H ARG A 99 6.176 -11.610 -7.668 1.00 3.22 H new ATOM 0 HA ARG A 99 4.983 -9.022 -8.475 1.00 40.45 H new ATOM 0 HB2 ARG A 99 3.279 -10.847 -8.146 1.00 62.42 H new ATOM 0 HB3 ARG A 99 3.846 -10.986 -6.493 1.00 62.42 H new ATOM 0 HG2 ARG A 99 3.109 -8.769 -5.956 1.00 1.13 H new ATOM 0 HG3 ARG A 99 2.816 -8.382 -7.640 1.00 1.13 H new ATOM 0 HD2 ARG A 99 1.045 -10.108 -7.745 1.00 3.13 H new ATOM 0 HD3 ARG A 99 1.354 -10.542 -6.076 1.00 3.13 H new ATOM 0 HE ARG A 99 0.575 -8.321 -5.392 1.00 64.43 H new ATOM 0 HH11 ARG A 99 -0.067 -9.159 -8.780 1.00 72.31 H new ATOM 0 HH12 ARG A 99 -1.445 -8.061 -8.903 1.00 72.31 H new ATOM 0 HH21 ARG A 99 -1.198 -6.950 -5.550 1.00 0.54 H new ATOM 0 HH22 ARG A 99 -2.085 -6.809 -7.072 1.00 0.54 H new ATOM 532 N ILE A 100 5.591 -8.280 -5.986 1.00 22.40 N ATOM 533 CA ILE A 100 6.417 -7.599 -5.024 1.00 64.23 C ATOM 534 C ILE A 100 6.533 -8.351 -3.704 1.00 32.12 C ATOM 535 O ILE A 100 5.523 -8.724 -3.098 1.00 43.44 O ATOM 536 CB ILE A 100 5.872 -6.199 -4.756 1.00 52.25 C ATOM 537 CG1 ILE A 100 5.517 -5.537 -6.081 1.00 45.53 C ATOM 538 CG2 ILE A 100 6.919 -5.369 -4.025 1.00 2.21 C ATOM 539 CD1 ILE A 100 4.978 -4.165 -5.933 1.00 40.41 C ATOM 0 H ILE A 100 4.665 -7.870 -6.109 1.00 22.40 H new ATOM 0 HA ILE A 100 7.414 -7.541 -5.460 1.00 64.23 H new ATOM 0 HB ILE A 100 4.980 -6.267 -4.134 1.00 52.25 H new ATOM 0 HG12 ILE A 100 6.406 -5.503 -6.710 1.00 45.53 H new ATOM 0 HG13 ILE A 100 4.783 -6.153 -6.600 1.00 45.53 H new ATOM 0 HG21 ILE A 100 6.525 -4.370 -3.836 1.00 2.21 H new ATOM 0 HG22 ILE A 100 7.165 -5.847 -3.077 1.00 2.21 H new ATOM 0 HG23 ILE A 100 7.817 -5.295 -4.638 1.00 2.21 H new ATOM 0 HD11 ILE A 100 4.748 -3.756 -6.917 1.00 40.41 H new ATOM 0 HD12 ILE A 100 4.070 -4.194 -5.330 1.00 40.41 H new ATOM 0 HD13 ILE A 100 5.719 -3.534 -5.443 1.00 40.41 H new ATOM 551 N PRO A 101 7.770 -8.624 -3.264 1.00 41.12 N ATOM 552 CA PRO A 101 8.019 -9.213 -1.964 1.00 13.44 C ATOM 553 C PRO A 101 7.745 -8.199 -0.854 1.00 65.35 C ATOM 554 O PRO A 101 8.017 -6.978 -1.019 1.00 54.23 O ATOM 555 CB PRO A 101 9.519 -9.563 -1.979 1.00 61.50 C ATOM 556 CG PRO A 101 9.959 -9.392 -3.388 1.00 13.20 C ATOM 557 CD PRO A 101 9.020 -8.412 -4.014 1.00 2.40 C ATOM 0 HA PRO A 101 7.381 -10.077 -1.779 1.00 13.44 H new ATOM 0 HB2 PRO A 101 10.080 -8.909 -1.312 1.00 61.50 H new ATOM 0 HB3 PRO A 101 9.686 -10.585 -1.638 1.00 61.50 H new ATOM 0 HG2 PRO A 101 10.985 -9.027 -3.432 1.00 13.20 H new ATOM 0 HG3 PRO A 101 9.936 -10.344 -3.919 1.00 13.20 H new ATOM 0 HD2 PRO A 101 9.381 -7.388 -3.916 1.00 2.40 H new ATOM 0 HD3 PRO A 101 8.889 -8.603 -5.079 1.00 2.40 H new ATOM 565 N ALA A 102 7.251 -8.695 0.273 1.00 61.10 N ATOM 566 CA ALA A 102 6.931 -7.887 1.446 1.00 44.02 C ATOM 567 C ALA A 102 8.139 -7.083 1.893 1.00 54.23 C ATOM 568 O ALA A 102 8.003 -6.005 2.406 1.00 43.45 O ATOM 569 CB ALA A 102 6.446 -8.777 2.579 1.00 73.21 C ATOM 0 H ALA A 102 7.057 -9.688 0.401 1.00 61.10 H new ATOM 0 HA ALA A 102 6.137 -7.191 1.176 1.00 44.02 H new ATOM 0 HB1 ALA A 102 6.210 -8.163 3.448 1.00 73.21 H new ATOM 0 HB2 ALA A 102 5.553 -9.315 2.262 1.00 73.21 H new ATOM 0 HB3 ALA A 102 7.227 -9.492 2.840 1.00 73.21 H new ATOM 575 N ASP A 103 9.315 -7.621 1.643 1.00 64.43 N ATOM 576 CA ASP A 103 10.584 -6.968 1.963 1.00 32.32 C ATOM 577 C ASP A 103 10.709 -5.626 1.216 1.00 63.13 C ATOM 578 O ASP A 103 11.104 -4.591 1.793 1.00 30.14 O ATOM 579 CB ASP A 103 11.731 -7.905 1.574 1.00 33.01 C ATOM 580 CG ASP A 103 13.087 -7.430 2.023 1.00 54.32 C ATOM 581 OD1 ASP A 103 13.798 -6.791 1.233 1.00 50.23 O ATOM 582 OD2 ASP A 103 13.471 -7.717 3.178 1.00 3.02 O ATOM 0 H ASP A 103 9.426 -8.536 1.206 1.00 64.43 H new ATOM 0 HA ASP A 103 10.626 -6.759 3.032 1.00 32.32 H new ATOM 0 HB2 ASP A 103 11.543 -8.890 2.001 1.00 33.01 H new ATOM 0 HB3 ASP A 103 11.739 -8.023 0.490 1.00 33.01 H new ATOM 587 N VAL A 104 10.302 -5.628 -0.047 1.00 24.04 N ATOM 588 CA VAL A 104 10.361 -4.431 -0.869 1.00 25.11 C ATOM 589 C VAL A 104 9.218 -3.506 -0.485 1.00 61.31 C ATOM 590 O VAL A 104 9.384 -2.303 -0.429 1.00 54.41 O ATOM 591 CB VAL A 104 10.318 -4.761 -2.399 1.00 55.11 C ATOM 592 CG1 VAL A 104 10.261 -3.494 -3.243 1.00 20.12 C ATOM 593 CG2 VAL A 104 11.539 -5.561 -2.796 1.00 74.14 C ATOM 0 H VAL A 104 9.927 -6.448 -0.523 1.00 24.04 H new ATOM 0 HA VAL A 104 11.314 -3.936 -0.684 1.00 25.11 H new ATOM 0 HB VAL A 104 9.415 -5.343 -2.581 1.00 55.11 H new ATOM 0 HG11 VAL A 104 10.232 -3.761 -4.299 1.00 20.12 H new ATOM 0 HG12 VAL A 104 9.366 -2.927 -2.988 1.00 20.12 H new ATOM 0 HG13 VAL A 104 11.144 -2.886 -3.047 1.00 20.12 H new ATOM 0 HG21 VAL A 104 11.497 -5.784 -3.862 1.00 74.14 H new ATOM 0 HG22 VAL A 104 12.438 -4.983 -2.581 1.00 74.14 H new ATOM 0 HG23 VAL A 104 11.563 -6.493 -2.231 1.00 74.14 H new ATOM 603 N ILE A 105 8.071 -4.097 -0.177 1.00 11.23 N ATOM 604 CA ILE A 105 6.896 -3.334 0.259 1.00 44.52 C ATOM 605 C ILE A 105 7.188 -2.628 1.595 1.00 31.32 C ATOM 606 O ILE A 105 6.806 -1.465 1.806 1.00 72.21 O ATOM 607 CB ILE A 105 5.657 -4.257 0.418 1.00 1.23 C ATOM 608 CG1 ILE A 105 5.385 -4.982 -0.902 1.00 24.22 C ATOM 609 CG2 ILE A 105 4.434 -3.445 0.847 1.00 31.45 C ATOM 610 CD1 ILE A 105 4.274 -6.005 -0.850 1.00 4.44 C ATOM 0 H ILE A 105 7.923 -5.105 -0.219 1.00 11.23 H new ATOM 0 HA ILE A 105 6.677 -2.589 -0.506 1.00 44.52 H new ATOM 0 HB ILE A 105 5.861 -4.995 1.194 1.00 1.23 H new ATOM 0 HG12 ILE A 105 5.141 -4.241 -1.663 1.00 24.22 H new ATOM 0 HG13 ILE A 105 6.301 -5.478 -1.222 1.00 24.22 H new ATOM 0 HG21 ILE A 105 3.576 -4.108 0.953 1.00 31.45 H new ATOM 0 HG22 ILE A 105 4.637 -2.958 1.801 1.00 31.45 H new ATOM 0 HG23 ILE A 105 4.217 -2.689 0.093 1.00 31.45 H new ATOM 0 HD11 ILE A 105 4.156 -6.465 -1.831 1.00 4.44 H new ATOM 0 HD12 ILE A 105 4.521 -6.773 -0.117 1.00 4.44 H new ATOM 0 HD13 ILE A 105 3.343 -5.516 -0.564 1.00 4.44 H new ATOM 622 N ASP A 106 7.908 -3.317 2.458 1.00 62.24 N ATOM 623 CA ASP A 106 8.280 -2.803 3.764 1.00 13.42 C ATOM 624 C ASP A 106 9.211 -1.644 3.593 1.00 75.52 C ATOM 625 O ASP A 106 8.966 -0.549 4.127 1.00 35.12 O ATOM 626 CB ASP A 106 8.953 -3.892 4.603 1.00 74.43 C ATOM 627 CG ASP A 106 9.403 -3.393 5.952 1.00 32.33 C ATOM 628 OD1 ASP A 106 8.601 -3.421 6.904 1.00 1.34 O ATOM 629 OD2 ASP A 106 10.560 -2.980 6.087 1.00 35.43 O ATOM 0 H ASP A 106 8.255 -4.258 2.272 1.00 62.24 H new ATOM 0 HA ASP A 106 7.379 -2.478 4.285 1.00 13.42 H new ATOM 0 HB2 ASP A 106 8.258 -4.721 4.740 1.00 74.43 H new ATOM 0 HB3 ASP A 106 9.813 -4.284 4.060 1.00 74.43 H new ATOM 634 N ALA A 107 10.260 -1.871 2.814 1.00 43.24 N ATOM 635 CA ALA A 107 11.235 -0.842 2.521 1.00 24.20 C ATOM 636 C ALA A 107 10.573 0.355 1.831 1.00 23.22 C ATOM 637 O ALA A 107 10.886 1.512 2.137 1.00 44.04 O ATOM 638 CB ALA A 107 12.333 -1.419 1.667 1.00 10.12 C ATOM 0 H ALA A 107 10.454 -2.770 2.372 1.00 43.24 H new ATOM 0 HA ALA A 107 11.667 -0.483 3.455 1.00 24.20 H new ATOM 0 HB1 ALA A 107 13.067 -0.644 1.446 1.00 10.12 H new ATOM 0 HB2 ALA A 107 12.817 -2.237 2.201 1.00 10.12 H new ATOM 0 HB3 ALA A 107 11.910 -1.794 0.735 1.00 10.12 H new ATOM 644 N TYR A 108 9.647 0.063 0.921 1.00 22.13 N ATOM 645 CA TYR A 108 8.881 1.080 0.226 1.00 41.51 C ATOM 646 C TYR A 108 8.174 1.963 1.215 1.00 14.12 C ATOM 647 O TYR A 108 8.409 3.135 1.240 1.00 2.31 O ATOM 648 CB TYR A 108 7.864 0.457 -0.743 1.00 4.42 C ATOM 649 CG TYR A 108 6.956 1.470 -1.427 1.00 62.43 C ATOM 650 CD1 TYR A 108 5.702 1.779 -0.904 1.00 53.54 C ATOM 651 CD2 TYR A 108 7.355 2.121 -2.575 1.00 74.31 C ATOM 652 CE1 TYR A 108 4.885 2.707 -1.507 1.00 1.34 C ATOM 653 CE2 TYR A 108 6.546 3.046 -3.192 1.00 70.44 C ATOM 654 CZ TYR A 108 5.306 3.339 -2.650 1.00 11.22 C ATOM 655 OH TYR A 108 4.491 4.284 -3.239 1.00 32.12 O ATOM 0 H TYR A 108 9.410 -0.891 0.648 1.00 22.13 H new ATOM 0 HA TYR A 108 9.579 1.679 -0.359 1.00 41.51 H new ATOM 0 HB2 TYR A 108 8.402 -0.105 -1.506 1.00 4.42 H new ATOM 0 HB3 TYR A 108 7.248 -0.257 -0.196 1.00 4.42 H new ATOM 0 HD1 TYR A 108 5.365 1.280 -0.007 1.00 53.54 H new ATOM 0 HD2 TYR A 108 8.323 1.900 -2.999 1.00 74.31 H new ATOM 0 HE1 TYR A 108 3.918 2.937 -1.084 1.00 1.34 H new ATOM 0 HE2 TYR A 108 6.876 3.541 -4.094 1.00 70.44 H new ATOM 0 HH TYR A 108 4.930 4.642 -4.039 1.00 32.12 H new ATOM 665 N HIS A 109 7.358 1.382 2.077 1.00 22.33 N ATOM 666 CA HIS A 109 6.609 2.188 3.035 1.00 62.32 C ATOM 667 C HIS A 109 7.497 2.792 4.117 1.00 61.12 C ATOM 668 O HIS A 109 7.095 3.718 4.822 1.00 43.53 O ATOM 669 CB HIS A 109 5.402 1.447 3.622 1.00 53.42 C ATOM 670 CG HIS A 109 4.278 1.292 2.641 1.00 13.15 C ATOM 671 ND1 HIS A 109 3.349 2.278 2.382 1.00 0.20 N ATOM 672 CD2 HIS A 109 3.956 0.260 1.830 1.00 34.12 C ATOM 673 CE1 HIS A 109 2.517 1.835 1.449 1.00 60.11 C ATOM 674 NE2 HIS A 109 2.837 0.609 1.072 1.00 33.50 N ATOM 0 H HIS A 109 7.196 0.377 2.137 1.00 22.33 H new ATOM 0 HA HIS A 109 6.205 3.025 2.465 1.00 62.32 H new ATOM 0 HB2 HIS A 109 5.718 0.461 3.963 1.00 53.42 H new ATOM 0 HB3 HIS A 109 5.041 1.987 4.498 1.00 53.42 H new ATOM 0 HD2 HIS A 109 4.480 -0.683 1.777 1.00 34.12 H new ATOM 0 HE1 HIS A 109 1.688 2.401 1.050 1.00 60.11 H new ATOM 0 HE2 HIS A 109 2.364 0.037 0.372 1.00 33.50 H new ATOM 682 N ALA A 110 8.696 2.274 4.247 1.00 21.42 N ATOM 683 CA ALA A 110 9.658 2.829 5.169 1.00 60.13 C ATOM 684 C ALA A 110 10.367 4.040 4.550 1.00 21.23 C ATOM 685 O ALA A 110 10.786 4.960 5.267 1.00 72.21 O ATOM 686 CB ALA A 110 10.676 1.775 5.582 1.00 50.41 C ATOM 0 H ALA A 110 9.029 1.465 3.723 1.00 21.42 H new ATOM 0 HA ALA A 110 9.122 3.160 6.058 1.00 60.13 H new ATOM 0 HB1 ALA A 110 11.392 2.213 6.277 1.00 50.41 H new ATOM 0 HB2 ALA A 110 10.163 0.944 6.066 1.00 50.41 H new ATOM 0 HB3 ALA A 110 11.203 1.412 4.699 1.00 50.41 H new ATOM 692 N ALA A 111 10.482 4.066 3.229 1.00 42.45 N ATOM 693 CA ALA A 111 11.207 5.127 2.550 1.00 21.22 C ATOM 694 C ALA A 111 10.250 6.137 2.011 1.00 35.51 C ATOM 695 O ALA A 111 10.572 7.314 1.827 1.00 62.14 O ATOM 696 CB ALA A 111 11.973 4.541 1.387 1.00 62.23 C ATOM 0 H ALA A 111 10.082 3.363 2.608 1.00 42.45 H new ATOM 0 HA ALA A 111 11.885 5.599 3.261 1.00 21.22 H new ATOM 0 HB1 ALA A 111 12.519 5.333 0.874 1.00 62.23 H new ATOM 0 HB2 ALA A 111 12.677 3.794 1.754 1.00 62.23 H new ATOM 0 HB3 ALA A 111 11.277 4.072 0.692 1.00 62.23 H new ATOM 702 N THR A 112 9.107 5.669 1.745 1.00 52.42 N ATOM 703 CA THR A 112 8.114 6.375 1.107 1.00 3.31 C ATOM 704 C THR A 112 6.799 6.271 1.915 1.00 44.24 C ATOM 705 O THR A 112 6.502 7.221 2.690 1.00 74.24 O ATOM 706 CB THR A 112 8.005 5.801 -0.316 1.00 41.00 C ATOM 707 OG1 THR A 112 9.248 6.022 -1.009 1.00 3.03 O ATOM 708 CG2 THR A 112 6.907 6.429 -1.066 1.00 31.45 C ATOM 709 OXT THR A 112 6.104 5.258 1.847 1.00 40.35 O ATOM 0 H THR A 112 8.832 4.717 1.988 1.00 52.42 H new ATOM 0 HA THR A 112 8.336 7.440 1.039 1.00 3.31 H new ATOM 0 HB THR A 112 7.795 4.734 -0.242 1.00 41.00 H new ATOM 0 HG1 THR A 112 9.449 5.248 -1.576 1.00 3.03 H new ATOM 0 HG21 THR A 112 6.858 6.000 -2.067 1.00 31.45 H new ATOM 0 HG22 THR A 112 5.964 6.251 -0.549 1.00 31.45 H new ATOM 0 HG23 THR A 112 7.083 7.502 -1.139 1.00 31.45 H new TER 717 THR A 112