USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 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 Set 1.1: A 66 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 68 SER OG : rot 180:sc= -0.0172 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -1.23 K(o=-1.2,f=-5.7!) USER MOD Single : A 80 SER OG : rot 180:sc= 0.0293 USER MOD Single : A 90 ASN : amide:sc= 1.01 K(o=1,f=-0.044) USER MOD Single : A 92 HIS : no HD1:sc= -0.547 X(o=-0.55,f=-0.098) USER MOD Single : A 93 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 95 SER OG : rot -107:sc= 0.111 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.427 USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0513 X(o=-0.051,f=-0.011) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -17.067 23.871 -21.844 1.00 11.00 N ATOM 2 CA MET A 65 -16.113 22.744 -21.785 1.00 43.05 C ATOM 3 C MET A 65 -16.344 21.973 -20.513 1.00 63.14 C ATOM 4 O MET A 65 -17.220 22.326 -19.730 1.00 71.04 O ATOM 5 CB MET A 65 -14.653 23.229 -21.798 1.00 11.04 C ATOM 6 CG MET A 65 -14.198 23.895 -23.072 1.00 43.13 C ATOM 7 SD MET A 65 -12.455 24.343 -23.001 1.00 62.54 S ATOM 8 CE MET A 65 -12.259 25.164 -24.581 1.00 30.33 C ATOM 0 HA MET A 65 -16.278 22.120 -22.663 1.00 43.05 H new ATOM 0 HB2 MET A 65 -14.514 23.929 -20.974 1.00 11.04 H new ATOM 0 HB3 MET A 65 -14.004 22.375 -21.604 1.00 11.04 H new ATOM 0 HG2 MET A 65 -14.368 23.224 -23.914 1.00 43.13 H new ATOM 0 HG3 MET A 65 -14.797 24.788 -23.250 1.00 43.13 H new ATOM 0 HE1 MET A 65 -11.229 25.502 -24.690 1.00 30.33 H new ATOM 0 HE2 MET A 65 -12.500 24.468 -25.385 1.00 30.33 H new ATOM 0 HE3 MET A 65 -12.930 26.022 -24.631 1.00 30.33 H new ATOM 18 N SER A 66 -15.571 20.937 -20.300 1.00 53.12 N ATOM 19 CA SER A 66 -15.637 20.179 -19.086 1.00 34.02 C ATOM 20 C SER A 66 -14.266 20.153 -18.453 1.00 44.34 C ATOM 21 O SER A 66 -13.377 19.421 -18.900 1.00 21.21 O ATOM 22 CB SER A 66 -16.154 18.750 -19.342 1.00 71.33 C ATOM 23 OG SER A 66 -16.165 17.969 -18.152 1.00 11.43 O ATOM 0 H SER A 66 -14.878 20.599 -20.968 1.00 53.12 H new ATOM 0 HA SER A 66 -16.344 20.654 -18.406 1.00 34.02 H new ATOM 0 HB2 SER A 66 -17.162 18.797 -19.755 1.00 71.33 H new ATOM 0 HB3 SER A 66 -15.526 18.265 -20.089 1.00 71.33 H new ATOM 0 HG SER A 66 -16.500 17.070 -18.354 1.00 11.43 H new ATOM 29 N GLY A 67 -14.073 20.997 -17.475 1.00 44.35 N ATOM 30 CA GLY A 67 -12.834 21.023 -16.774 1.00 71.53 C ATOM 31 C GLY A 67 -12.943 20.192 -15.538 1.00 4.30 C ATOM 32 O GLY A 67 -13.542 20.617 -14.548 1.00 22.52 O ATOM 0 H GLY A 67 -14.764 21.674 -17.151 1.00 44.35 H new ATOM 0 HA2 GLY A 67 -12.036 20.643 -17.411 1.00 71.53 H new ATOM 0 HA3 GLY A 67 -12.573 22.049 -16.513 1.00 71.53 H new ATOM 36 N SER A 68 -12.457 18.989 -15.598 1.00 34.02 N ATOM 37 CA SER A 68 -12.529 18.091 -14.479 1.00 62.42 C ATOM 38 C SER A 68 -11.280 17.229 -14.416 1.00 13.41 C ATOM 39 O SER A 68 -10.652 16.952 -15.444 1.00 62.33 O ATOM 40 CB SER A 68 -13.790 17.223 -14.593 1.00 74.44 C ATOM 41 OG SER A 68 -14.948 18.048 -14.666 1.00 20.22 O ATOM 0 H SER A 68 -11.999 18.600 -16.422 1.00 34.02 H new ATOM 0 HA SER A 68 -12.587 18.668 -13.556 1.00 62.42 H new ATOM 0 HB2 SER A 68 -13.727 16.592 -15.480 1.00 74.44 H new ATOM 0 HB3 SER A 68 -13.862 16.558 -13.733 1.00 74.44 H new ATOM 0 HG SER A 68 -15.747 17.485 -14.740 1.00 20.22 H new ATOM 47 N GLY A 69 -10.909 16.849 -13.228 1.00 23.45 N ATOM 48 CA GLY A 69 -9.769 16.007 -13.031 1.00 62.45 C ATOM 49 C GLY A 69 -10.059 14.989 -11.970 1.00 12.33 C ATOM 50 O GLY A 69 -9.627 15.143 -10.818 1.00 53.20 O ATOM 0 H GLY A 69 -11.390 17.115 -12.369 1.00 23.45 H new ATOM 0 HA2 GLY A 69 -9.510 15.507 -13.965 1.00 62.45 H new ATOM 0 HA3 GLY A 69 -8.908 16.609 -12.743 1.00 62.45 H new ATOM 54 N ARG A 70 -10.822 13.974 -12.337 1.00 15.24 N ATOM 55 CA ARG A 70 -11.219 12.922 -11.407 1.00 12.22 C ATOM 56 C ARG A 70 -10.024 12.140 -10.904 1.00 42.24 C ATOM 57 O ARG A 70 -9.096 11.819 -11.670 1.00 33.35 O ATOM 58 CB ARG A 70 -12.260 11.976 -12.023 1.00 64.33 C ATOM 59 CG ARG A 70 -13.564 12.656 -12.422 1.00 23.31 C ATOM 60 CD ARG A 70 -14.206 13.366 -11.247 1.00 54.53 C ATOM 61 NE ARG A 70 -15.439 14.058 -11.623 1.00 23.23 N ATOM 62 CZ ARG A 70 -15.879 15.190 -11.055 1.00 31.40 C ATOM 63 NH1 ARG A 70 -15.146 15.805 -10.139 1.00 34.55 N ATOM 64 NH2 ARG A 70 -17.041 15.711 -11.413 1.00 32.54 N ATOM 0 H ARG A 70 -11.184 13.853 -13.283 1.00 15.24 H new ATOM 0 HA ARG A 70 -11.682 13.419 -10.554 1.00 12.22 H new ATOM 0 HB2 ARG A 70 -11.827 11.501 -12.903 1.00 64.33 H new ATOM 0 HB3 ARG A 70 -12.481 11.183 -11.309 1.00 64.33 H new ATOM 0 HG2 ARG A 70 -13.372 13.373 -13.220 1.00 23.31 H new ATOM 0 HG3 ARG A 70 -14.255 11.913 -12.821 1.00 23.31 H new ATOM 0 HD2 ARG A 70 -14.423 12.642 -10.462 1.00 54.53 H new ATOM 0 HD3 ARG A 70 -13.501 14.085 -10.830 1.00 54.53 H new ATOM 0 HE ARG A 70 -16.003 13.651 -12.369 1.00 23.23 H new ATOM 0 HH11 ARG A 70 -14.244 15.418 -9.864 1.00 34.55 H new ATOM 0 HH12 ARG A 70 -15.484 16.666 -9.709 1.00 34.55 H new ATOM 0 HH21 ARG A 70 -17.608 15.251 -12.125 1.00 32.54 H new ATOM 0 HH22 ARG A 70 -17.370 16.572 -10.977 1.00 32.54 H new ATOM 78 N GLY A 71 -10.061 11.831 -9.636 1.00 60.12 N ATOM 79 CA GLY A 71 -8.989 11.148 -8.983 1.00 33.32 C ATOM 80 C GLY A 71 -8.872 11.612 -7.550 1.00 72.41 C ATOM 81 O GLY A 71 -9.025 10.827 -6.626 1.00 25.04 O ATOM 0 H GLY A 71 -10.847 12.051 -9.025 1.00 60.12 H new ATOM 0 HA2 GLY A 71 -9.162 10.072 -9.012 1.00 33.32 H new ATOM 0 HA3 GLY A 71 -8.054 11.335 -9.511 1.00 33.32 H new ATOM 85 N ARG A 72 -8.633 12.908 -7.382 1.00 23.52 N ATOM 86 CA ARG A 72 -8.501 13.568 -6.068 1.00 22.01 C ATOM 87 C ARG A 72 -7.294 13.026 -5.291 1.00 65.52 C ATOM 88 O ARG A 72 -6.169 13.510 -5.453 1.00 72.23 O ATOM 89 CB ARG A 72 -9.784 13.464 -5.210 1.00 73.24 C ATOM 90 CG ARG A 72 -11.034 14.073 -5.816 1.00 50.23 C ATOM 91 CD ARG A 72 -12.227 13.804 -4.916 1.00 14.51 C ATOM 92 NE ARG A 72 -13.496 14.317 -5.453 1.00 74.13 N ATOM 93 CZ ARG A 72 -14.701 13.802 -5.172 1.00 65.32 C ATOM 94 NH1 ARG A 72 -14.803 12.753 -4.360 1.00 33.25 N ATOM 95 NH2 ARG A 72 -15.803 14.339 -5.699 1.00 1.42 N ATOM 0 H ARG A 72 -8.522 13.551 -8.166 1.00 23.52 H new ATOM 0 HA ARG A 72 -8.340 14.626 -6.276 1.00 22.01 H new ATOM 0 HB2 ARG A 72 -9.978 12.411 -5.006 1.00 73.24 H new ATOM 0 HB3 ARG A 72 -9.597 13.945 -4.250 1.00 73.24 H new ATOM 0 HG2 ARG A 72 -10.900 15.147 -5.946 1.00 50.23 H new ATOM 0 HG3 ARG A 72 -11.211 13.652 -6.806 1.00 50.23 H new ATOM 0 HD2 ARG A 72 -12.317 12.729 -4.757 1.00 14.51 H new ATOM 0 HD3 ARG A 72 -12.045 14.256 -3.941 1.00 14.51 H new ATOM 0 HE ARG A 72 -13.457 15.119 -6.082 1.00 74.13 H new ATOM 0 HH11 ARG A 72 -13.964 12.341 -3.951 1.00 33.25 H new ATOM 0 HH12 ARG A 72 -15.720 12.361 -4.146 1.00 33.25 H new ATOM 0 HH21 ARG A 72 -15.731 15.146 -6.319 1.00 1.42 H new ATOM 0 HH22 ARG A 72 -16.717 13.943 -5.482 1.00 1.42 H new ATOM 109 N GLY A 73 -7.525 12.013 -4.485 1.00 11.51 N ATOM 110 CA GLY A 73 -6.468 11.399 -3.733 1.00 55.41 C ATOM 111 C GLY A 73 -6.462 9.911 -3.938 1.00 61.24 C ATOM 112 O GLY A 73 -5.758 9.172 -3.233 1.00 35.44 O ATOM 0 H GLY A 73 -8.445 11.599 -4.337 1.00 11.51 H new ATOM 0 HA2 GLY A 73 -5.509 11.816 -4.038 1.00 55.41 H new ATOM 0 HA3 GLY A 73 -6.591 11.624 -2.674 1.00 55.41 H new ATOM 116 N ALA A 74 -7.245 9.464 -4.905 1.00 73.54 N ATOM 117 CA ALA A 74 -7.340 8.063 -5.233 1.00 31.50 C ATOM 118 C ALA A 74 -6.117 7.629 -6.011 1.00 1.24 C ATOM 119 O ALA A 74 -5.300 8.458 -6.438 1.00 43.50 O ATOM 120 CB ALA A 74 -8.617 7.768 -6.012 1.00 71.12 C ATOM 0 H ALA A 74 -7.831 10.068 -5.482 1.00 73.54 H new ATOM 0 HA ALA A 74 -7.383 7.492 -4.306 1.00 31.50 H new ATOM 0 HB1 ALA A 74 -8.663 6.704 -6.246 1.00 71.12 H new ATOM 0 HB2 ALA A 74 -9.483 8.045 -5.410 1.00 71.12 H new ATOM 0 HB3 ALA A 74 -8.620 8.344 -6.938 1.00 71.12 H new ATOM 126 N ILE A 75 -5.991 6.362 -6.206 1.00 15.45 N ATOM 127 CA ILE A 75 -4.829 5.810 -6.826 1.00 43.43 C ATOM 128 C ILE A 75 -5.101 5.543 -8.286 1.00 21.53 C ATOM 129 O ILE A 75 -5.845 4.621 -8.650 1.00 63.41 O ATOM 130 CB ILE A 75 -4.421 4.523 -6.107 1.00 12.32 C ATOM 131 CG1 ILE A 75 -4.271 4.814 -4.613 1.00 42.04 C ATOM 132 CG2 ILE A 75 -3.123 3.963 -6.687 1.00 51.31 C ATOM 133 CD1 ILE A 75 -4.065 3.599 -3.754 1.00 51.42 C ATOM 0 H ILE A 75 -6.694 5.672 -5.939 1.00 15.45 H new ATOM 0 HA ILE A 75 -4.008 6.523 -6.754 1.00 43.43 H new ATOM 0 HB ILE A 75 -5.194 3.768 -6.251 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -3.427 5.490 -4.471 1.00 42.04 H new ATOM 0 HG13 ILE A 75 -5.162 5.339 -4.268 1.00 42.04 H new ATOM 0 HG21 ILE A 75 -2.854 3.048 -6.159 1.00 51.31 H new ATOM 0 HG22 ILE A 75 -3.262 3.744 -7.746 1.00 51.31 H new ATOM 0 HG23 ILE A 75 -2.326 4.697 -6.570 1.00 51.31 H new ATOM 0 HD11 ILE A 75 -3.969 3.902 -2.712 1.00 51.42 H new ATOM 0 HD12 ILE A 75 -4.919 2.930 -3.860 1.00 51.42 H new ATOM 0 HD13 ILE A 75 -3.158 3.082 -4.066 1.00 51.42 H new ATOM 145 N ASP A 76 -4.556 6.389 -9.095 1.00 35.03 N ATOM 146 CA ASP A 76 -4.670 6.274 -10.551 1.00 13.54 C ATOM 147 C ASP A 76 -3.642 5.288 -11.060 1.00 11.04 C ATOM 148 O ASP A 76 -3.980 4.286 -11.704 1.00 4.40 O ATOM 149 CB ASP A 76 -4.519 7.644 -11.237 1.00 35.35 C ATOM 150 CG ASP A 76 -4.463 7.554 -12.752 1.00 3.15 C ATOM 151 OD1 ASP A 76 -5.425 7.062 -13.374 1.00 54.44 O ATOM 152 OD2 ASP A 76 -3.462 8.016 -13.359 1.00 61.15 O ATOM 0 H ASP A 76 -4.011 7.193 -8.784 1.00 35.03 H new ATOM 0 HA ASP A 76 -5.666 5.906 -10.798 1.00 13.54 H new ATOM 0 HB2 ASP A 76 -5.355 8.281 -10.948 1.00 35.35 H new ATOM 0 HB3 ASP A 76 -3.611 8.126 -10.875 1.00 35.35 H new ATOM 157 N ARG A 77 -2.392 5.545 -10.755 1.00 34.32 N ATOM 158 CA ARG A 77 -1.344 4.617 -11.074 1.00 14.31 C ATOM 159 C ARG A 77 -1.085 3.768 -9.868 1.00 31.42 C ATOM 160 O ARG A 77 -0.775 4.290 -8.794 1.00 35.14 O ATOM 161 CB ARG A 77 -0.087 5.326 -11.544 1.00 5.25 C ATOM 162 CG ARG A 77 -0.298 6.064 -12.840 1.00 23.43 C ATOM 163 CD ARG A 77 0.941 6.798 -13.290 1.00 61.24 C ATOM 164 NE ARG A 77 0.689 7.553 -14.517 1.00 21.44 N ATOM 165 CZ ARG A 77 1.624 8.006 -15.347 1.00 52.34 C ATOM 166 NH1 ARG A 77 2.908 7.733 -15.129 1.00 25.12 N ATOM 167 NH2 ARG A 77 1.273 8.728 -16.402 1.00 13.32 N ATOM 0 H ARG A 77 -2.080 6.394 -10.284 1.00 34.32 H new ATOM 0 HA ARG A 77 -1.658 3.985 -11.905 1.00 14.31 H new ATOM 0 HB2 ARG A 77 0.239 6.029 -10.777 1.00 5.25 H new ATOM 0 HB3 ARG A 77 0.713 4.597 -11.670 1.00 5.25 H new ATOM 0 HG2 ARG A 77 -0.600 5.357 -13.613 1.00 23.43 H new ATOM 0 HG3 ARG A 77 -1.116 6.775 -12.722 1.00 23.43 H new ATOM 0 HD2 ARG A 77 1.272 7.476 -12.503 1.00 61.24 H new ATOM 0 HD3 ARG A 77 1.749 6.086 -13.457 1.00 61.24 H new ATOM 0 HE ARG A 77 -0.283 7.748 -14.756 1.00 21.44 H new ATOM 0 HH11 ARG A 77 3.180 7.173 -14.321 1.00 25.12 H new ATOM 0 HH12 ARG A 77 3.620 8.084 -15.770 1.00 25.12 H new ATOM 0 HH21 ARG A 77 0.289 8.934 -16.574 1.00 13.32 H new ATOM 0 HH22 ARG A 77 1.987 9.077 -17.041 1.00 13.32 H new ATOM 181 N GLU A 78 -1.239 2.481 -10.060 1.00 10.43 N ATOM 182 CA GLU A 78 -1.187 1.467 -9.009 1.00 21.30 C ATOM 183 C GLU A 78 0.014 1.566 -8.087 1.00 22.20 C ATOM 184 O GLU A 78 1.115 1.966 -8.497 1.00 20.32 O ATOM 185 CB GLU A 78 -1.235 0.087 -9.630 1.00 64.42 C ATOM 186 CG GLU A 78 -2.542 -0.203 -10.310 1.00 50.41 C ATOM 187 CD GLU A 78 -2.564 -1.540 -10.977 1.00 64.24 C ATOM 188 OE1 GLU A 78 -2.712 -2.560 -10.274 1.00 63.40 O ATOM 189 OE2 GLU A 78 -2.473 -1.592 -12.231 1.00 72.31 O ATOM 0 H GLU A 78 -1.411 2.085 -10.984 1.00 10.43 H new ATOM 0 HA GLU A 78 -2.059 1.650 -8.381 1.00 21.30 H new ATOM 0 HB2 GLU A 78 -0.426 -0.008 -10.354 1.00 64.42 H new ATOM 0 HB3 GLU A 78 -1.060 -0.660 -8.856 1.00 64.42 H new ATOM 0 HG2 GLU A 78 -3.347 -0.155 -9.576 1.00 50.41 H new ATOM 0 HG3 GLU A 78 -2.740 0.571 -11.051 1.00 50.41 H new ATOM 196 N GLN A 79 -0.208 1.159 -6.849 1.00 14.53 N ATOM 197 CA GLN A 79 0.818 1.106 -5.846 1.00 75.23 C ATOM 198 C GLN A 79 1.873 0.137 -6.279 1.00 1.12 C ATOM 199 O GLN A 79 3.036 0.383 -6.108 1.00 31.21 O ATOM 200 CB GLN A 79 0.244 0.669 -4.509 1.00 71.12 C ATOM 201 CG GLN A 79 -0.766 1.633 -3.922 1.00 50.54 C ATOM 202 CD GLN A 79 -0.190 2.993 -3.523 1.00 65.41 C ATOM 203 OE1 GLN A 79 0.767 3.494 -4.109 1.00 22.13 O ATOM 204 NE2 GLN A 79 -0.760 3.585 -2.506 1.00 44.13 N ATOM 0 H GLN A 79 -1.123 0.854 -6.517 1.00 14.53 H new ATOM 0 HA GLN A 79 1.247 2.101 -5.727 1.00 75.23 H new ATOM 0 HB2 GLN A 79 -0.229 -0.306 -4.630 1.00 71.12 H new ATOM 0 HB3 GLN A 79 1.062 0.541 -3.800 1.00 71.12 H new ATOM 0 HG2 GLN A 79 -1.564 1.790 -4.648 1.00 50.54 H new ATOM 0 HG3 GLN A 79 -1.220 1.173 -3.044 1.00 50.54 H new ATOM 0 HE21 GLN A 79 -1.553 3.145 -2.039 1.00 44.13 H new ATOM 0 HE22 GLN A 79 -0.412 4.486 -2.180 1.00 44.13 H new ATOM 213 N SER A 80 1.435 -0.958 -6.889 1.00 74.42 N ATOM 214 CA SER A 80 2.321 -1.972 -7.428 1.00 34.20 C ATOM 215 C SER A 80 3.298 -1.338 -8.438 1.00 74.24 C ATOM 216 O SER A 80 4.515 -1.565 -8.380 1.00 35.42 O ATOM 217 CB SER A 80 1.462 -3.033 -8.102 1.00 21.52 C ATOM 218 OG SER A 80 0.387 -3.400 -7.243 1.00 30.41 O ATOM 0 H SER A 80 0.445 -1.165 -7.022 1.00 74.42 H new ATOM 0 HA SER A 80 2.914 -2.425 -6.633 1.00 34.20 H new ATOM 0 HB2 SER A 80 1.072 -2.652 -9.046 1.00 21.52 H new ATOM 0 HB3 SER A 80 2.067 -3.909 -8.337 1.00 21.52 H new ATOM 0 HG SER A 80 -0.164 -4.082 -7.681 1.00 30.41 H new ATOM 224 N ALA A 81 2.762 -0.495 -9.309 1.00 43.25 N ATOM 225 CA ALA A 81 3.556 0.199 -10.300 1.00 23.51 C ATOM 226 C ALA A 81 4.537 1.136 -9.616 1.00 33.20 C ATOM 227 O ALA A 81 5.709 1.187 -9.969 1.00 13.30 O ATOM 228 CB ALA A 81 2.657 0.975 -11.244 1.00 22.13 C ATOM 0 H ALA A 81 1.766 -0.276 -9.345 1.00 43.25 H new ATOM 0 HA ALA A 81 4.116 -0.534 -10.880 1.00 23.51 H new ATOM 0 HB1 ALA A 81 3.267 1.492 -11.984 1.00 22.13 H new ATOM 0 HB2 ALA A 81 1.979 0.287 -11.749 1.00 22.13 H new ATOM 0 HB3 ALA A 81 2.078 1.704 -10.678 1.00 22.13 H new ATOM 234 N ALA A 82 4.048 1.835 -8.603 1.00 24.31 N ATOM 235 CA ALA A 82 4.851 2.775 -7.831 1.00 35.54 C ATOM 236 C ALA A 82 5.966 2.066 -7.059 1.00 33.54 C ATOM 237 O ALA A 82 7.087 2.553 -7.010 1.00 5.31 O ATOM 238 CB ALA A 82 3.973 3.573 -6.886 1.00 2.45 C ATOM 0 H ALA A 82 3.079 1.767 -8.291 1.00 24.31 H new ATOM 0 HA ALA A 82 5.323 3.460 -8.535 1.00 35.54 H new ATOM 0 HB1 ALA A 82 4.589 4.270 -6.318 1.00 2.45 H new ATOM 0 HB2 ALA A 82 3.232 4.129 -7.460 1.00 2.45 H new ATOM 0 HB3 ALA A 82 3.466 2.894 -6.200 1.00 2.45 H new ATOM 244 N ILE A 83 5.653 0.910 -6.461 1.00 3.34 N ATOM 245 CA ILE A 83 6.648 0.115 -5.735 1.00 51.25 C ATOM 246 C ILE A 83 7.737 -0.325 -6.702 1.00 63.15 C ATOM 247 O ILE A 83 8.915 -0.248 -6.390 1.00 54.14 O ATOM 248 CB ILE A 83 6.030 -1.141 -5.030 1.00 54.23 C ATOM 249 CG1 ILE A 83 4.930 -0.719 -4.046 1.00 52.43 C ATOM 250 CG2 ILE A 83 7.118 -1.917 -4.283 1.00 71.23 C ATOM 251 CD1 ILE A 83 4.211 -1.875 -3.373 1.00 22.11 C ATOM 0 H ILE A 83 4.717 0.505 -6.466 1.00 3.34 H new ATOM 0 HA ILE A 83 7.060 0.748 -4.949 1.00 51.25 H new ATOM 0 HB ILE A 83 5.593 -1.782 -5.795 1.00 54.23 H new ATOM 0 HG12 ILE A 83 5.371 -0.085 -3.277 1.00 52.43 H new ATOM 0 HG13 ILE A 83 4.197 -0.112 -4.578 1.00 52.43 H new ATOM 0 HG21 ILE A 83 6.676 -2.787 -3.797 1.00 71.23 H new ATOM 0 HG22 ILE A 83 7.881 -2.244 -4.989 1.00 71.23 H new ATOM 0 HG23 ILE A 83 7.572 -1.273 -3.530 1.00 71.23 H new ATOM 0 HD11 ILE A 83 3.451 -1.486 -2.695 1.00 22.11 H new ATOM 0 HD12 ILE A 83 3.736 -2.499 -4.130 1.00 22.11 H new ATOM 0 HD13 ILE A 83 4.929 -2.471 -2.809 1.00 22.11 H new ATOM 263 N ARG A 84 7.324 -0.738 -7.896 1.00 25.32 N ATOM 264 CA ARG A 84 8.258 -1.140 -8.933 1.00 30.13 C ATOM 265 C ARG A 84 9.132 0.020 -9.359 1.00 1.21 C ATOM 266 O ARG A 84 10.346 -0.133 -9.488 1.00 51.03 O ATOM 267 CB ARG A 84 7.531 -1.717 -10.127 1.00 60.33 C ATOM 268 CG ARG A 84 6.944 -3.079 -9.864 1.00 73.41 C ATOM 269 CD ARG A 84 6.166 -3.578 -11.048 1.00 72.34 C ATOM 270 NE ARG A 84 6.981 -3.617 -12.276 1.00 61.22 N ATOM 271 CZ ARG A 84 6.635 -4.260 -13.397 1.00 34.14 C ATOM 272 NH1 ARG A 84 5.559 -5.045 -13.413 1.00 1.10 N ATOM 273 NH2 ARG A 84 7.385 -4.154 -14.478 1.00 33.25 N ATOM 0 H ARG A 84 6.343 -0.802 -8.167 1.00 25.32 H new ATOM 0 HA ARG A 84 8.899 -1.916 -8.514 1.00 30.13 H new ATOM 0 HB2 ARG A 84 6.733 -1.036 -10.422 1.00 60.33 H new ATOM 0 HB3 ARG A 84 8.222 -1.782 -10.968 1.00 60.33 H new ATOM 0 HG2 ARG A 84 7.743 -3.782 -9.629 1.00 73.41 H new ATOM 0 HG3 ARG A 84 6.292 -3.034 -8.991 1.00 73.41 H new ATOM 0 HD2 ARG A 84 5.785 -4.577 -10.835 1.00 72.34 H new ATOM 0 HD3 ARG A 84 5.301 -2.935 -11.209 1.00 72.34 H new ATOM 0 HE ARG A 84 7.871 -3.119 -12.270 1.00 61.22 H new ATOM 0 HH11 ARG A 84 4.997 -5.157 -12.569 1.00 1.10 H new ATOM 0 HH12 ARG A 84 5.297 -5.534 -14.269 1.00 1.10 H new ATOM 0 HH21 ARG A 84 8.229 -3.582 -14.459 1.00 33.25 H new ATOM 0 HH22 ARG A 84 7.121 -4.645 -15.332 1.00 33.25 H new ATOM 287 N GLU A 85 8.518 1.182 -9.557 1.00 12.24 N ATOM 288 CA GLU A 85 9.264 2.386 -9.899 1.00 35.41 C ATOM 289 C GLU A 85 10.259 2.740 -8.807 1.00 71.52 C ATOM 290 O GLU A 85 11.414 3.019 -9.088 1.00 41.23 O ATOM 291 CB GLU A 85 8.348 3.571 -10.149 1.00 74.51 C ATOM 292 CG GLU A 85 7.494 3.459 -11.389 1.00 14.10 C ATOM 293 CD GLU A 85 6.777 4.741 -11.672 1.00 4.22 C ATOM 294 OE1 GLU A 85 5.611 4.904 -11.253 1.00 14.22 O ATOM 295 OE2 GLU A 85 7.380 5.641 -12.303 1.00 63.32 O ATOM 0 H GLU A 85 7.509 1.315 -9.487 1.00 12.24 H new ATOM 0 HA GLU A 85 9.802 2.167 -10.821 1.00 35.41 H new ATOM 0 HB2 GLU A 85 7.695 3.697 -9.285 1.00 74.51 H new ATOM 0 HB3 GLU A 85 8.956 4.473 -10.223 1.00 74.51 H new ATOM 0 HG2 GLU A 85 8.120 3.194 -12.241 1.00 14.10 H new ATOM 0 HG3 GLU A 85 6.769 2.655 -11.263 1.00 14.10 H new ATOM 302 N TRP A 86 9.812 2.684 -7.561 1.00 52.42 N ATOM 303 CA TRP A 86 10.640 2.996 -6.425 1.00 32.42 C ATOM 304 C TRP A 86 11.790 2.008 -6.357 1.00 52.04 C ATOM 305 O TRP A 86 12.940 2.385 -6.120 1.00 52.01 O ATOM 306 CB TRP A 86 9.789 2.954 -5.148 1.00 1.35 C ATOM 307 CG TRP A 86 10.548 3.168 -3.875 1.00 43.34 C ATOM 308 CD1 TRP A 86 10.776 4.349 -3.236 1.00 11.43 C ATOM 309 CD2 TRP A 86 11.168 2.154 -3.086 1.00 23.32 C ATOM 310 NE1 TRP A 86 11.516 4.129 -2.102 1.00 62.21 N ATOM 311 CE2 TRP A 86 11.771 2.786 -1.990 1.00 65.52 C ATOM 312 CE3 TRP A 86 11.274 0.772 -3.217 1.00 72.41 C ATOM 313 CZ2 TRP A 86 12.473 2.080 -1.021 1.00 44.12 C ATOM 314 CZ3 TRP A 86 11.972 0.071 -2.255 1.00 41.24 C ATOM 315 CH2 TRP A 86 12.565 0.727 -1.173 1.00 63.52 C ATOM 0 H TRP A 86 8.858 2.418 -7.317 1.00 52.42 H new ATOM 0 HA TRP A 86 11.056 3.999 -6.523 1.00 32.42 H new ATOM 0 HB2 TRP A 86 9.012 3.714 -5.222 1.00 1.35 H new ATOM 0 HB3 TRP A 86 9.286 1.988 -5.096 1.00 1.35 H new ATOM 0 HD1 TRP A 86 10.427 5.314 -3.572 1.00 11.43 H new ATOM 0 HE1 TRP A 86 11.826 4.848 -1.448 1.00 62.21 H new ATOM 0 HE3 TRP A 86 10.820 0.260 -4.053 1.00 72.41 H new ATOM 0 HZ2 TRP A 86 12.928 2.582 -0.180 1.00 44.12 H new ATOM 0 HZ3 TRP A 86 12.061 -1.002 -2.340 1.00 41.24 H new ATOM 0 HH2 TRP A 86 13.109 0.150 -0.440 1.00 63.52 H new ATOM 326 N ALA A 87 11.475 0.754 -6.599 1.00 63.44 N ATOM 327 CA ALA A 87 12.449 -0.304 -6.618 1.00 74.40 C ATOM 328 C ALA A 87 13.491 -0.034 -7.677 1.00 50.05 C ATOM 329 O ALA A 87 14.669 -0.066 -7.399 1.00 44.10 O ATOM 330 CB ALA A 87 11.776 -1.630 -6.871 1.00 3.12 C ATOM 0 H ALA A 87 10.523 0.442 -6.790 1.00 63.44 H new ATOM 0 HA ALA A 87 12.941 -0.344 -5.646 1.00 74.40 H new ATOM 0 HB1 ALA A 87 12.525 -2.422 -6.883 1.00 3.12 H new ATOM 0 HB2 ALA A 87 11.052 -1.827 -6.080 1.00 3.12 H new ATOM 0 HB3 ALA A 87 11.264 -1.601 -7.833 1.00 3.12 H new ATOM 336 N ARG A 88 13.052 0.296 -8.866 1.00 33.22 N ATOM 337 CA ARG A 88 13.957 0.579 -9.969 1.00 34.34 C ATOM 338 C ARG A 88 14.752 1.876 -9.740 1.00 23.01 C ATOM 339 O ARG A 88 15.864 2.024 -10.244 1.00 53.55 O ATOM 340 CB ARG A 88 13.220 0.590 -11.319 1.00 12.22 C ATOM 341 CG ARG A 88 12.701 -0.783 -11.777 1.00 23.25 C ATOM 342 CD ARG A 88 13.853 -1.762 -11.986 1.00 34.41 C ATOM 343 NE ARG A 88 13.429 -3.077 -12.508 1.00 42.31 N ATOM 344 CZ ARG A 88 14.272 -3.989 -13.040 1.00 70.41 C ATOM 345 NH1 ARG A 88 15.566 -3.713 -13.158 1.00 34.14 N ATOM 346 NH2 ARG A 88 13.820 -5.164 -13.461 1.00 22.14 N ATOM 0 H ARG A 88 12.063 0.378 -9.103 1.00 33.22 H new ATOM 0 HA ARG A 88 14.682 -0.234 -10.006 1.00 34.34 H new ATOM 0 HB2 ARG A 88 12.377 1.278 -11.252 1.00 12.22 H new ATOM 0 HB3 ARG A 88 13.892 0.982 -12.082 1.00 12.22 H new ATOM 0 HG2 ARG A 88 12.011 -1.181 -11.033 1.00 23.25 H new ATOM 0 HG3 ARG A 88 12.140 -0.673 -12.705 1.00 23.25 H new ATOM 0 HD2 ARG A 88 14.571 -1.321 -12.677 1.00 34.41 H new ATOM 0 HD3 ARG A 88 14.371 -1.907 -11.038 1.00 34.41 H new ATOM 0 HE ARG A 88 12.437 -3.311 -12.464 1.00 42.31 H new ATOM 0 HH11 ARG A 88 15.925 -2.811 -12.847 1.00 34.14 H new ATOM 0 HH12 ARG A 88 16.200 -4.403 -13.560 1.00 34.14 H new ATOM 0 HH21 ARG A 88 12.827 -5.386 -13.384 1.00 22.14 H new ATOM 0 HH22 ARG A 88 14.465 -5.845 -13.861 1.00 22.14 H new ATOM 360 N ARG A 89 14.183 2.796 -8.975 1.00 75.33 N ATOM 361 CA ARG A 89 14.876 4.023 -8.584 1.00 21.14 C ATOM 362 C ARG A 89 15.968 3.729 -7.564 1.00 14.35 C ATOM 363 O ARG A 89 17.020 4.353 -7.574 1.00 31.43 O ATOM 364 CB ARG A 89 13.902 5.054 -7.984 1.00 71.32 C ATOM 365 CG ARG A 89 12.957 5.722 -8.970 1.00 12.35 C ATOM 366 CD ARG A 89 13.728 6.540 -9.979 1.00 65.11 C ATOM 367 NE ARG A 89 12.856 7.362 -10.812 1.00 60.13 N ATOM 368 CZ ARG A 89 13.204 8.555 -11.313 1.00 71.21 C ATOM 369 NH1 ARG A 89 14.427 9.046 -11.089 1.00 60.52 N ATOM 370 NH2 ARG A 89 12.339 9.250 -12.038 1.00 5.14 N ATOM 0 H ARG A 89 13.235 2.718 -8.608 1.00 75.33 H new ATOM 0 HA ARG A 89 15.321 4.437 -9.489 1.00 21.14 H new ATOM 0 HB2 ARG A 89 13.306 4.560 -7.217 1.00 71.32 H new ATOM 0 HB3 ARG A 89 14.484 5.829 -7.486 1.00 71.32 H new ATOM 0 HG2 ARG A 89 12.365 4.965 -9.484 1.00 12.35 H new ATOM 0 HG3 ARG A 89 12.257 6.363 -8.433 1.00 12.35 H new ATOM 0 HD2 ARG A 89 14.437 7.182 -9.456 1.00 65.11 H new ATOM 0 HD3 ARG A 89 14.310 5.873 -10.615 1.00 65.11 H new ATOM 0 HE ARG A 89 11.924 7.006 -11.026 1.00 60.13 H new ATOM 0 HH11 ARG A 89 15.097 8.512 -10.536 1.00 60.52 H new ATOM 0 HH12 ARG A 89 14.690 9.954 -11.471 1.00 60.52 H new ATOM 0 HH21 ARG A 89 11.406 8.877 -12.215 1.00 5.14 H new ATOM 0 HH22 ARG A 89 12.606 10.158 -12.418 1.00 5.14 H new ATOM 384 N ASN A 90 15.701 2.790 -6.689 1.00 35.14 N ATOM 385 CA ASN A 90 16.629 2.441 -5.605 1.00 34.41 C ATOM 386 C ASN A 90 17.606 1.344 -6.004 1.00 31.05 C ATOM 387 O ASN A 90 18.660 1.174 -5.383 1.00 74.44 O ATOM 388 CB ASN A 90 15.854 2.057 -4.338 1.00 22.01 C ATOM 389 CG ASN A 90 15.267 3.261 -3.614 1.00 60.22 C ATOM 390 OD1 ASN A 90 15.885 3.830 -2.717 1.00 71.40 O ATOM 391 ND2 ASN A 90 14.100 3.668 -4.004 1.00 70.55 N ATOM 0 H ASN A 90 14.842 2.240 -6.695 1.00 35.14 H new ATOM 0 HA ASN A 90 17.227 3.327 -5.395 1.00 34.41 H new ATOM 0 HB2 ASN A 90 15.049 1.372 -4.604 1.00 22.01 H new ATOM 0 HB3 ASN A 90 16.518 1.521 -3.661 1.00 22.01 H new ATOM 0 HD21 ASN A 90 13.670 4.481 -3.564 1.00 70.55 H new ATOM 0 HD22 ASN A 90 13.611 3.175 -4.751 1.00 70.55 H new ATOM 398 N GLY A 91 17.262 0.608 -7.026 1.00 63.22 N ATOM 399 CA GLY A 91 18.130 -0.426 -7.524 1.00 34.44 C ATOM 400 C GLY A 91 17.732 -1.806 -7.034 1.00 53.33 C ATOM 401 O GLY A 91 18.585 -2.669 -6.828 1.00 3.25 O ATOM 0 H GLY A 91 16.382 0.706 -7.533 1.00 63.22 H new ATOM 0 HA2 GLY A 91 18.117 -0.413 -8.614 1.00 34.44 H new ATOM 0 HA3 GLY A 91 19.154 -0.216 -7.215 1.00 34.44 H new ATOM 405 N HIS A 92 16.456 -1.998 -6.805 1.00 61.23 N ATOM 406 CA HIS A 92 15.912 -3.272 -6.405 1.00 40.53 C ATOM 407 C HIS A 92 15.326 -3.945 -7.622 1.00 71.44 C ATOM 408 O HIS A 92 14.390 -3.420 -8.237 1.00 55.51 O ATOM 409 CB HIS A 92 14.802 -3.108 -5.358 1.00 64.21 C ATOM 410 CG HIS A 92 15.229 -2.612 -4.011 1.00 70.32 C ATOM 411 ND1 HIS A 92 15.436 -3.423 -2.914 1.00 54.31 N ATOM 412 CD2 HIS A 92 15.439 -1.357 -3.587 1.00 1.30 C ATOM 413 CE1 HIS A 92 15.751 -2.652 -1.882 1.00 62.14 C ATOM 414 NE2 HIS A 92 15.774 -1.376 -2.233 1.00 44.34 N ATOM 0 H HIS A 92 15.756 -1.262 -6.893 1.00 61.23 H new ATOM 0 HA HIS A 92 16.714 -3.866 -5.967 1.00 40.53 H new ATOM 0 HB2 HIS A 92 14.056 -2.420 -5.755 1.00 64.21 H new ATOM 0 HB3 HIS A 92 14.310 -4.072 -5.228 1.00 64.21 H new ATOM 0 HD2 HIS A 92 15.361 -0.470 -4.198 1.00 1.30 H new ATOM 0 HE1 HIS A 92 15.961 -3.017 -0.887 1.00 62.14 H new ATOM 0 HE2 HIS A 92 15.991 -0.576 -1.639 1.00 44.34 H new ATOM 422 N ASN A 93 15.859 -5.069 -7.995 1.00 14.23 N ATOM 423 CA ASN A 93 15.336 -5.781 -9.139 1.00 75.43 C ATOM 424 C ASN A 93 14.203 -6.682 -8.707 1.00 15.32 C ATOM 425 O ASN A 93 14.418 -7.844 -8.349 1.00 1.05 O ATOM 426 CB ASN A 93 16.419 -6.577 -9.889 1.00 2.13 C ATOM 427 CG ASN A 93 17.485 -5.699 -10.518 1.00 62.24 C ATOM 428 OD1 ASN A 93 17.236 -4.549 -10.861 1.00 43.24 O ATOM 429 ND2 ASN A 93 18.667 -6.233 -10.693 1.00 25.31 N ATOM 0 H ASN A 93 16.650 -5.517 -7.533 1.00 14.23 H new ATOM 0 HA ASN A 93 14.959 -5.040 -9.844 1.00 75.43 H new ATOM 0 HB2 ASN A 93 16.894 -7.272 -9.196 1.00 2.13 H new ATOM 0 HB3 ASN A 93 15.946 -7.176 -10.667 1.00 2.13 H new ATOM 0 HD21 ASN A 93 19.413 -5.689 -11.126 1.00 25.31 H new ATOM 0 HD22 ASN A 93 18.842 -7.193 -10.396 1.00 25.31 H new ATOM 436 N VAL A 94 13.015 -6.115 -8.662 1.00 21.34 N ATOM 437 CA VAL A 94 11.828 -6.800 -8.237 1.00 45.25 C ATOM 438 C VAL A 94 11.380 -7.885 -9.195 1.00 75.34 C ATOM 439 O VAL A 94 11.546 -7.775 -10.424 1.00 11.13 O ATOM 440 CB VAL A 94 10.660 -5.822 -7.960 1.00 53.02 C ATOM 441 CG1 VAL A 94 10.913 -5.032 -6.716 1.00 2.23 C ATOM 442 CG2 VAL A 94 10.412 -4.884 -9.132 1.00 61.42 C ATOM 0 H VAL A 94 12.852 -5.144 -8.927 1.00 21.34 H new ATOM 0 HA VAL A 94 12.105 -7.289 -7.303 1.00 45.25 H new ATOM 0 HB VAL A 94 9.764 -6.427 -7.822 1.00 53.02 H new ATOM 0 HG11 VAL A 94 10.080 -4.352 -6.541 1.00 2.23 H new ATOM 0 HG12 VAL A 94 11.012 -5.710 -5.868 1.00 2.23 H new ATOM 0 HG13 VAL A 94 11.832 -4.458 -6.830 1.00 2.23 H new ATOM 0 HG21 VAL A 94 9.584 -4.216 -8.894 1.00 61.42 H new ATOM 0 HG22 VAL A 94 11.310 -4.296 -9.324 1.00 61.42 H new ATOM 0 HG23 VAL A 94 10.164 -5.467 -10.019 1.00 61.42 H new ATOM 452 N SER A 95 10.836 -8.926 -8.624 1.00 4.24 N ATOM 453 CA SER A 95 10.316 -10.022 -9.368 1.00 72.11 C ATOM 454 C SER A 95 9.013 -9.626 -10.019 1.00 72.40 C ATOM 455 O SER A 95 8.100 -9.122 -9.367 1.00 3.10 O ATOM 456 CB SER A 95 10.099 -11.247 -8.457 1.00 12.03 C ATOM 457 OG SER A 95 9.621 -12.368 -9.195 1.00 64.54 O ATOM 0 H SER A 95 10.744 -9.030 -7.613 1.00 4.24 H new ATOM 0 HA SER A 95 11.038 -10.291 -10.139 1.00 72.11 H new ATOM 0 HB2 SER A 95 11.036 -11.507 -7.965 1.00 12.03 H new ATOM 0 HB3 SER A 95 9.386 -10.996 -7.672 1.00 12.03 H new ATOM 0 HG SER A 95 8.674 -12.515 -8.989 1.00 64.54 H new ATOM 463 N THR A 96 8.958 -9.815 -11.303 1.00 21.35 N ATOM 464 CA THR A 96 7.767 -9.617 -12.066 1.00 51.54 C ATOM 465 C THR A 96 7.148 -10.972 -12.356 1.00 24.41 C ATOM 466 O THR A 96 6.241 -11.127 -13.186 1.00 12.12 O ATOM 467 CB THR A 96 8.113 -8.883 -13.358 1.00 15.01 C ATOM 468 OG1 THR A 96 9.304 -9.474 -13.944 1.00 3.10 O ATOM 469 CG2 THR A 96 8.358 -7.422 -13.060 1.00 14.40 C ATOM 0 H THR A 96 9.758 -10.117 -11.859 1.00 21.35 H new ATOM 0 HA THR A 96 7.049 -9.012 -11.512 1.00 51.54 H new ATOM 0 HB THR A 96 7.285 -8.970 -14.061 1.00 15.01 H new ATOM 0 HG1 THR A 96 9.527 -9.005 -14.775 1.00 3.10 H new ATOM 0 HG21 THR A 96 8.605 -6.899 -13.984 1.00 14.40 H new ATOM 0 HG22 THR A 96 7.460 -6.984 -12.624 1.00 14.40 H new ATOM 0 HG23 THR A 96 9.186 -7.328 -12.357 1.00 14.40 H new ATOM 477 N ARG A 97 7.656 -11.960 -11.653 1.00 14.44 N ATOM 478 CA ARG A 97 7.202 -13.301 -11.766 1.00 55.53 C ATOM 479 C ARG A 97 6.336 -13.590 -10.565 1.00 54.42 C ATOM 480 O ARG A 97 6.836 -13.912 -9.488 1.00 12.24 O ATOM 481 CB ARG A 97 8.384 -14.304 -11.847 1.00 55.44 C ATOM 482 CG ARG A 97 9.250 -14.234 -13.124 1.00 42.23 C ATOM 483 CD ARG A 97 10.029 -12.922 -13.283 1.00 3.43 C ATOM 484 NE ARG A 97 11.002 -12.702 -12.202 1.00 23.44 N ATOM 485 CZ ARG A 97 11.823 -11.646 -12.106 1.00 72.32 C ATOM 486 NH1 ARG A 97 11.695 -10.602 -12.936 1.00 1.42 N ATOM 487 NH2 ARG A 97 12.724 -11.614 -11.143 1.00 61.04 N ATOM 0 H ARG A 97 8.410 -11.836 -10.978 1.00 14.44 H new ATOM 0 HA ARG A 97 6.634 -13.420 -12.689 1.00 55.53 H new ATOM 0 HB2 ARG A 97 9.031 -14.142 -10.985 1.00 55.44 H new ATOM 0 HB3 ARG A 97 7.983 -15.314 -11.759 1.00 55.44 H new ATOM 0 HG2 ARG A 97 9.956 -15.064 -13.117 1.00 42.23 H new ATOM 0 HG3 ARG A 97 8.607 -14.370 -13.994 1.00 42.23 H new ATOM 0 HD2 ARG A 97 10.551 -12.929 -14.240 1.00 3.43 H new ATOM 0 HD3 ARG A 97 9.327 -12.089 -13.309 1.00 3.43 H new ATOM 0 HE ARG A 97 11.057 -13.408 -11.468 1.00 23.44 H new ATOM 0 HH11 ARG A 97 10.967 -10.605 -13.651 1.00 1.42 H new ATOM 0 HH12 ARG A 97 12.325 -9.804 -12.853 1.00 1.42 H new ATOM 0 HH21 ARG A 97 12.791 -12.387 -10.481 1.00 61.04 H new ATOM 0 HH22 ARG A 97 13.354 -10.816 -11.060 1.00 61.04 H new ATOM 501 N GLY A 98 5.060 -13.405 -10.729 1.00 5.31 N ATOM 502 CA GLY A 98 4.157 -13.561 -9.637 1.00 42.41 C ATOM 503 C GLY A 98 3.756 -12.206 -9.123 1.00 41.40 C ATOM 504 O GLY A 98 2.948 -11.513 -9.752 1.00 32.32 O ATOM 0 H GLY A 98 4.623 -13.145 -11.613 1.00 5.31 H new ATOM 0 HA2 GLY A 98 3.275 -14.117 -9.956 1.00 42.41 H new ATOM 0 HA3 GLY A 98 4.627 -14.139 -8.842 1.00 42.41 H new ATOM 508 N ARG A 99 4.336 -11.800 -8.023 1.00 24.53 N ATOM 509 CA ARG A 99 4.072 -10.493 -7.444 1.00 15.44 C ATOM 510 C ARG A 99 5.355 -9.898 -6.909 1.00 54.34 C ATOM 511 O ARG A 99 6.395 -10.574 -6.870 1.00 61.35 O ATOM 512 CB ARG A 99 3.027 -10.549 -6.318 1.00 23.34 C ATOM 513 CG ARG A 99 1.624 -10.940 -6.751 1.00 44.03 C ATOM 514 CD ARG A 99 0.644 -10.791 -5.606 1.00 34.01 C ATOM 515 NE ARG A 99 0.559 -9.393 -5.139 1.00 11.25 N ATOM 516 CZ ARG A 99 -0.127 -8.976 -4.061 1.00 64.11 C ATOM 517 NH1 ARG A 99 -0.775 -9.848 -3.298 1.00 11.42 N ATOM 518 NH2 ARG A 99 -0.151 -7.684 -3.747 1.00 43.11 N ATOM 0 H ARG A 99 5.006 -12.361 -7.497 1.00 24.53 H new ATOM 0 HA ARG A 99 3.667 -9.867 -8.239 1.00 15.44 H new ATOM 0 HB2 ARG A 99 3.368 -11.259 -5.564 1.00 23.34 H new ATOM 0 HB3 ARG A 99 2.982 -9.571 -5.838 1.00 23.34 H new ATOM 0 HG2 ARG A 99 1.310 -10.316 -7.587 1.00 44.03 H new ATOM 0 HG3 ARG A 99 1.622 -11.971 -7.105 1.00 44.03 H new ATOM 0 HD2 ARG A 99 -0.342 -11.129 -5.925 1.00 34.01 H new ATOM 0 HD3 ARG A 99 0.949 -11.433 -4.780 1.00 34.01 H new ATOM 0 HE ARG A 99 1.061 -8.687 -5.678 1.00 11.25 H new ATOM 0 HH11 ARG A 99 -0.754 -10.841 -3.528 1.00 11.42 H new ATOM 0 HH12 ARG A 99 -1.294 -9.525 -2.481 1.00 11.42 H new ATOM 0 HH21 ARG A 99 0.351 -7.009 -4.324 1.00 43.11 H new ATOM 0 HH22 ARG A 99 -0.672 -7.368 -2.929 1.00 43.11 H new ATOM 532 N ILE A 100 5.269 -8.662 -6.477 1.00 51.03 N ATOM 533 CA ILE A 100 6.396 -7.927 -5.948 1.00 3.24 C ATOM 534 C ILE A 100 6.812 -8.521 -4.590 1.00 14.04 C ATOM 535 O ILE A 100 5.945 -8.846 -3.767 1.00 63.34 O ATOM 536 CB ILE A 100 6.013 -6.423 -5.791 1.00 1.54 C ATOM 537 CG1 ILE A 100 5.551 -5.867 -7.144 1.00 32.22 C ATOM 538 CG2 ILE A 100 7.175 -5.593 -5.240 1.00 64.03 C ATOM 539 CD1 ILE A 100 5.052 -4.449 -7.086 1.00 44.53 C ATOM 0 H ILE A 100 4.399 -8.129 -6.483 1.00 51.03 H new ATOM 0 HA ILE A 100 7.238 -8.005 -6.636 1.00 3.24 H new ATOM 0 HB ILE A 100 5.198 -6.354 -5.070 1.00 1.54 H new ATOM 0 HG12 ILE A 100 6.380 -5.921 -7.849 1.00 32.22 H new ATOM 0 HG13 ILE A 100 4.758 -6.504 -7.535 1.00 32.22 H new ATOM 0 HG21 ILE A 100 6.866 -4.552 -5.146 1.00 64.03 H new ATOM 0 HG22 ILE A 100 7.463 -5.976 -4.261 1.00 64.03 H new ATOM 0 HG23 ILE A 100 8.024 -5.660 -5.920 1.00 64.03 H new ATOM 0 HD11 ILE A 100 4.745 -4.130 -8.082 1.00 44.53 H new ATOM 0 HD12 ILE A 100 4.201 -4.390 -6.407 1.00 44.53 H new ATOM 0 HD13 ILE A 100 5.848 -3.797 -6.726 1.00 44.53 H new ATOM 551 N PRO A 101 8.131 -8.722 -4.365 1.00 62.42 N ATOM 552 CA PRO A 101 8.647 -9.261 -3.106 1.00 51.34 C ATOM 553 C PRO A 101 8.276 -8.384 -1.910 1.00 2.45 C ATOM 554 O PRO A 101 8.513 -7.148 -1.925 1.00 62.21 O ATOM 555 CB PRO A 101 10.168 -9.248 -3.287 1.00 45.23 C ATOM 556 CG PRO A 101 10.397 -9.160 -4.750 1.00 72.03 C ATOM 557 CD PRO A 101 9.211 -8.457 -5.330 1.00 3.43 C ATOM 0 HA PRO A 101 8.234 -10.249 -2.902 1.00 51.34 H new ATOM 0 HB2 PRO A 101 10.617 -8.401 -2.769 1.00 45.23 H new ATOM 0 HB3 PRO A 101 10.619 -10.150 -2.874 1.00 45.23 H new ATOM 0 HG2 PRO A 101 11.315 -8.613 -4.966 1.00 72.03 H new ATOM 0 HG3 PRO A 101 10.509 -10.153 -5.185 1.00 72.03 H new ATOM 0 HD2 PRO A 101 9.395 -7.388 -5.439 1.00 3.43 H new ATOM 0 HD3 PRO A 101 8.964 -8.841 -6.320 1.00 3.43 H new ATOM 565 N ALA A 102 7.744 -9.025 -0.870 1.00 1.20 N ATOM 566 CA ALA A 102 7.317 -8.361 0.365 1.00 4.22 C ATOM 567 C ALA A 102 8.436 -7.515 0.953 1.00 71.11 C ATOM 568 O ALA A 102 8.192 -6.470 1.518 1.00 52.25 O ATOM 569 CB ALA A 102 6.840 -9.389 1.379 1.00 45.44 C ATOM 0 H ALA A 102 7.595 -10.034 -0.860 1.00 1.20 H new ATOM 0 HA ALA A 102 6.489 -7.696 0.120 1.00 4.22 H new ATOM 0 HB1 ALA A 102 6.526 -8.882 2.291 1.00 45.44 H new ATOM 0 HB2 ALA A 102 5.999 -9.945 0.965 1.00 45.44 H new ATOM 0 HB3 ALA A 102 7.653 -10.078 1.608 1.00 45.44 H new ATOM 575 N ASP A 103 9.666 -7.971 0.767 1.00 52.43 N ATOM 576 CA ASP A 103 10.867 -7.249 1.210 1.00 62.02 C ATOM 577 C ASP A 103 10.896 -5.846 0.626 1.00 4.24 C ATOM 578 O ASP A 103 11.101 -4.864 1.348 1.00 34.11 O ATOM 579 CB ASP A 103 12.129 -8.008 0.775 1.00 44.20 C ATOM 580 CG ASP A 103 13.429 -7.386 1.254 1.00 51.41 C ATOM 581 OD1 ASP A 103 13.911 -6.411 0.640 1.00 24.44 O ATOM 582 OD2 ASP A 103 14.012 -7.900 2.237 1.00 21.22 O ATOM 0 H ASP A 103 9.868 -8.856 0.303 1.00 52.43 H new ATOM 0 HA ASP A 103 10.840 -7.179 2.297 1.00 62.02 H new ATOM 0 HB2 ASP A 103 12.070 -9.031 1.148 1.00 44.20 H new ATOM 0 HB3 ASP A 103 12.147 -8.066 -0.313 1.00 44.20 H new ATOM 587 N VAL A 104 10.616 -5.749 -0.658 1.00 42.31 N ATOM 588 CA VAL A 104 10.653 -4.477 -1.332 1.00 61.32 C ATOM 589 C VAL A 104 9.409 -3.687 -0.992 1.00 3.31 C ATOM 590 O VAL A 104 9.461 -2.480 -0.847 1.00 30.33 O ATOM 591 CB VAL A 104 10.816 -4.635 -2.871 1.00 55.30 C ATOM 592 CG1 VAL A 104 10.739 -3.287 -3.576 1.00 61.54 C ATOM 593 CG2 VAL A 104 12.154 -5.280 -3.177 1.00 1.00 C ATOM 0 H VAL A 104 10.361 -6.538 -1.251 1.00 42.31 H new ATOM 0 HA VAL A 104 11.530 -3.932 -0.982 1.00 61.32 H new ATOM 0 HB VAL A 104 10.003 -5.263 -3.234 1.00 55.30 H new ATOM 0 HG11 VAL A 104 10.856 -3.431 -4.650 1.00 61.54 H new ATOM 0 HG12 VAL A 104 9.772 -2.826 -3.375 1.00 61.54 H new ATOM 0 HG13 VAL A 104 11.534 -2.638 -3.208 1.00 61.54 H new ATOM 0 HG21 VAL A 104 12.267 -5.390 -4.256 1.00 1.00 H new ATOM 0 HG22 VAL A 104 12.957 -4.653 -2.790 1.00 1.00 H new ATOM 0 HG23 VAL A 104 12.201 -6.262 -2.705 1.00 1.00 H new ATOM 603 N ILE A 105 8.308 -4.389 -0.806 1.00 24.34 N ATOM 604 CA ILE A 105 7.058 -3.750 -0.427 1.00 62.22 C ATOM 605 C ILE A 105 7.194 -3.090 0.953 1.00 12.13 C ATOM 606 O ILE A 105 6.799 -1.932 1.137 1.00 75.12 O ATOM 607 CB ILE A 105 5.876 -4.752 -0.428 1.00 73.22 C ATOM 608 CG1 ILE A 105 5.719 -5.363 -1.828 1.00 61.44 C ATOM 609 CG2 ILE A 105 4.585 -4.054 0.004 1.00 72.41 C ATOM 610 CD1 ILE A 105 4.636 -6.414 -1.941 1.00 20.00 C ATOM 0 H ILE A 105 8.251 -5.402 -0.911 1.00 24.34 H new ATOM 0 HA ILE A 105 6.842 -2.984 -1.171 1.00 62.22 H new ATOM 0 HB ILE A 105 6.084 -5.551 0.284 1.00 73.22 H new ATOM 0 HG12 ILE A 105 5.506 -4.563 -2.537 1.00 61.44 H new ATOM 0 HG13 ILE A 105 6.669 -5.807 -2.125 1.00 61.44 H new ATOM 0 HG21 ILE A 105 3.764 -4.771 -0.002 1.00 72.41 H new ATOM 0 HG22 ILE A 105 4.708 -3.651 1.009 1.00 72.41 H new ATOM 0 HG23 ILE A 105 4.362 -3.241 -0.687 1.00 72.41 H new ATOM 0 HD11 ILE A 105 4.598 -6.789 -2.964 1.00 20.00 H new ATOM 0 HD12 ILE A 105 4.855 -7.237 -1.261 1.00 20.00 H new ATOM 0 HD13 ILE A 105 3.674 -5.974 -1.680 1.00 20.00 H new ATOM 622 N ASP A 106 7.810 -3.801 1.899 1.00 1.43 N ATOM 623 CA ASP A 106 8.000 -3.260 3.237 1.00 74.42 C ATOM 624 C ASP A 106 9.000 -2.146 3.204 1.00 32.34 C ATOM 625 O ASP A 106 8.809 -1.116 3.839 1.00 45.43 O ATOM 626 CB ASP A 106 8.417 -4.321 4.265 1.00 75.54 C ATOM 627 CG ASP A 106 7.283 -5.220 4.706 1.00 62.54 C ATOM 628 OD1 ASP A 106 6.348 -4.739 5.374 1.00 34.02 O ATOM 629 OD2 ASP A 106 7.317 -6.437 4.443 1.00 61.53 O ATOM 0 H ASP A 106 8.180 -4.741 1.762 1.00 1.43 H new ATOM 0 HA ASP A 106 7.032 -2.878 3.562 1.00 74.42 H new ATOM 0 HB2 ASP A 106 9.211 -4.935 3.839 1.00 75.54 H new ATOM 0 HB3 ASP A 106 8.835 -3.822 5.140 1.00 75.54 H new ATOM 634 N ALA A 107 10.050 -2.332 2.414 1.00 52.33 N ATOM 635 CA ALA A 107 11.075 -1.315 2.252 1.00 23.24 C ATOM 636 C ALA A 107 10.470 -0.049 1.658 1.00 70.14 C ATOM 637 O ALA A 107 10.786 1.055 2.083 1.00 72.01 O ATOM 638 CB ALA A 107 12.204 -1.838 1.388 1.00 24.45 C ATOM 0 H ALA A 107 10.212 -3.182 1.874 1.00 52.33 H new ATOM 0 HA ALA A 107 11.487 -1.068 3.230 1.00 23.24 H new ATOM 0 HB1 ALA A 107 12.964 -1.065 1.276 1.00 24.45 H new ATOM 0 HB2 ALA A 107 12.646 -2.716 1.859 1.00 24.45 H new ATOM 0 HB3 ALA A 107 11.815 -2.110 0.407 1.00 24.45 H new ATOM 644 N TYR A 108 9.578 -0.233 0.698 1.00 55.55 N ATOM 645 CA TYR A 108 8.857 0.854 0.059 1.00 71.35 C ATOM 646 C TYR A 108 8.043 1.627 1.078 1.00 22.44 C ATOM 647 O TYR A 108 8.220 2.838 1.229 1.00 20.52 O ATOM 648 CB TYR A 108 7.937 0.307 -1.050 1.00 72.03 C ATOM 649 CG TYR A 108 7.023 1.338 -1.686 1.00 14.22 C ATOM 650 CD1 TYR A 108 7.488 2.186 -2.664 1.00 14.14 C ATOM 651 CD2 TYR A 108 5.691 1.450 -1.304 1.00 2.14 C ATOM 652 CE1 TYR A 108 6.668 3.125 -3.248 1.00 35.43 C ATOM 653 CE2 TYR A 108 4.860 2.383 -1.881 1.00 22.42 C ATOM 654 CZ TYR A 108 5.355 3.222 -2.853 1.00 22.54 C ATOM 655 OH TYR A 108 4.534 4.171 -3.422 1.00 55.53 O ATOM 0 H TYR A 108 9.332 -1.154 0.336 1.00 55.55 H new ATOM 0 HA TYR A 108 9.584 1.531 -0.389 1.00 71.35 H new ATOM 0 HB2 TYR A 108 8.556 -0.139 -1.829 1.00 72.03 H new ATOM 0 HB3 TYR A 108 7.325 -0.492 -0.633 1.00 72.03 H new ATOM 0 HD1 TYR A 108 8.518 2.114 -2.980 1.00 14.14 H new ATOM 0 HD2 TYR A 108 5.301 0.793 -0.541 1.00 2.14 H new ATOM 0 HE1 TYR A 108 7.054 3.782 -4.013 1.00 35.43 H new ATOM 0 HE2 TYR A 108 3.827 2.456 -1.573 1.00 22.42 H new ATOM 0 HH TYR A 108 3.638 4.104 -3.032 1.00 55.53 H new ATOM 665 N HIS A 109 7.182 0.921 1.801 1.00 31.13 N ATOM 666 CA HIS A 109 6.304 1.564 2.768 1.00 21.34 C ATOM 667 C HIS A 109 7.068 2.160 3.957 1.00 35.13 C ATOM 668 O HIS A 109 6.563 3.054 4.654 1.00 31.33 O ATOM 669 CB HIS A 109 5.157 0.647 3.236 1.00 5.42 C ATOM 670 CG HIS A 109 4.144 0.302 2.165 1.00 2.44 C ATOM 671 ND1 HIS A 109 3.366 1.235 1.504 1.00 42.14 N ATOM 672 CD2 HIS A 109 3.786 -0.898 1.651 1.00 23.41 C ATOM 673 CE1 HIS A 109 2.581 0.591 0.640 1.00 60.24 C ATOM 674 NE2 HIS A 109 2.793 -0.713 0.684 1.00 22.35 N ATOM 0 H HIS A 109 7.074 -0.091 1.736 1.00 31.13 H new ATOM 0 HA HIS A 109 5.845 2.397 2.235 1.00 21.34 H new ATOM 0 HB2 HIS A 109 5.585 -0.278 3.623 1.00 5.42 H new ATOM 0 HB3 HIS A 109 4.639 1.130 4.064 1.00 5.42 H new ATOM 0 HD2 HIS A 109 4.203 -1.851 1.943 1.00 23.41 H new ATOM 0 HE1 HIS A 109 1.866 1.072 -0.011 1.00 60.24 H new ATOM 0 HE2 HIS A 109 2.330 -1.433 0.129 1.00 22.35 H new ATOM 682 N ALA A 110 8.263 1.661 4.202 1.00 42.14 N ATOM 683 CA ALA A 110 9.113 2.207 5.239 1.00 4.33 C ATOM 684 C ALA A 110 9.799 3.480 4.750 1.00 30.33 C ATOM 685 O ALA A 110 9.815 4.495 5.449 1.00 63.33 O ATOM 686 CB ALA A 110 10.152 1.188 5.682 1.00 23.32 C ATOM 0 H ALA A 110 8.668 0.875 3.694 1.00 42.14 H new ATOM 0 HA ALA A 110 8.486 2.452 6.096 1.00 4.33 H new ATOM 0 HB1 ALA A 110 10.778 1.622 6.461 1.00 23.32 H new ATOM 0 HB2 ALA A 110 9.650 0.302 6.071 1.00 23.32 H new ATOM 0 HB3 ALA A 110 10.773 0.909 4.831 1.00 23.32 H new ATOM 692 N ALA A 111 10.326 3.431 3.539 1.00 20.12 N ATOM 693 CA ALA A 111 11.064 4.545 2.970 1.00 12.41 C ATOM 694 C ALA A 111 10.167 5.727 2.628 1.00 60.45 C ATOM 695 O ALA A 111 10.447 6.859 3.038 1.00 32.34 O ATOM 696 CB ALA A 111 11.847 4.107 1.748 1.00 60.53 C ATOM 0 H ALA A 111 10.255 2.620 2.924 1.00 20.12 H new ATOM 0 HA ALA A 111 11.761 4.881 3.737 1.00 12.41 H new ATOM 0 HB1 ALA A 111 12.391 4.959 1.340 1.00 60.53 H new ATOM 0 HB2 ALA A 111 12.553 3.326 2.029 1.00 60.53 H new ATOM 0 HB3 ALA A 111 11.160 3.721 0.995 1.00 60.53 H new ATOM 702 N THR A 112 9.098 5.487 1.912 1.00 64.11 N ATOM 703 CA THR A 112 8.244 6.568 1.520 1.00 31.40 C ATOM 704 C THR A 112 6.982 6.606 2.414 1.00 53.24 C ATOM 705 O THR A 112 6.993 7.327 3.430 1.00 33.21 O ATOM 706 CB THR A 112 7.943 6.564 -0.039 1.00 13.00 C ATOM 707 OG1 THR A 112 7.197 7.729 -0.443 1.00 20.31 O ATOM 708 CG2 THR A 112 7.211 5.312 -0.496 1.00 13.24 C ATOM 709 OXT THR A 112 5.992 5.896 2.158 1.00 38.45 O ATOM 0 H THR A 112 8.804 4.563 1.594 1.00 64.11 H new ATOM 0 HA THR A 112 8.769 7.508 1.687 1.00 31.40 H new ATOM 0 HB THR A 112 8.920 6.579 -0.523 1.00 13.00 H new ATOM 0 HG1 THR A 112 7.032 7.693 -1.408 1.00 20.31 H new ATOM 0 HG21 THR A 112 7.033 5.366 -1.570 1.00 13.24 H new ATOM 0 HG22 THR A 112 7.817 4.434 -0.273 1.00 13.24 H new ATOM 0 HG23 THR A 112 6.257 5.237 0.027 1.00 13.24 H new TER 717 THR A 112