USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 79 GLN : amide:sc= 0.00241 X(o=0.0061,f=0) USER MOD Set 1.2: A 108 TYR OH : rot 163:sc= 0.00367 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot -149:sc= 1.15 USER MOD Single : A 90 ASN : amide:sc= 0.883 K(o=0.88,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.822 K(o=-0.82,f=-0.046) USER MOD Single : A 93 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0502 USER MOD Single : A 109 HIS : no HD1:sc= -0.718 K(o=-0.72,f=0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 4.125 28.139 -15.239 1.00 11.00 N ATOM 2 CA MET A 65 4.575 26.826 -15.674 1.00 43.05 C ATOM 3 C MET A 65 3.416 25.865 -15.529 1.00 1.35 C ATOM 4 O MET A 65 2.559 26.072 -14.686 1.00 1.44 O ATOM 5 CB MET A 65 5.760 26.350 -14.826 1.00 5.54 C ATOM 6 CG MET A 65 6.488 25.158 -15.420 1.00 65.53 C ATOM 7 SD MET A 65 7.126 25.523 -17.071 1.00 53.35 S ATOM 8 CE MET A 65 7.951 23.986 -17.470 1.00 71.31 C ATOM 0 HA MET A 65 4.906 26.873 -16.711 1.00 43.05 H new ATOM 0 HB2 MET A 65 6.464 27.173 -14.706 1.00 5.54 H new ATOM 0 HB3 MET A 65 5.402 26.088 -13.830 1.00 5.54 H new ATOM 0 HG2 MET A 65 7.312 24.871 -14.766 1.00 65.53 H new ATOM 0 HG3 MET A 65 5.810 24.306 -15.471 1.00 65.53 H new ATOM 0 HE1 MET A 65 8.395 24.059 -18.463 1.00 71.31 H new ATOM 0 HE2 MET A 65 8.733 23.791 -16.736 1.00 71.31 H new ATOM 0 HE3 MET A 65 7.228 23.170 -17.455 1.00 71.31 H new ATOM 18 N SER A 66 3.361 24.848 -16.345 1.00 62.03 N ATOM 19 CA SER A 66 2.304 23.881 -16.247 1.00 64.41 C ATOM 20 C SER A 66 2.778 22.689 -15.397 1.00 12.04 C ATOM 21 O SER A 66 3.985 22.537 -15.164 1.00 62.14 O ATOM 22 CB SER A 66 1.892 23.459 -17.653 1.00 12.25 C ATOM 23 OG SER A 66 1.601 24.619 -18.439 1.00 43.24 O ATOM 0 H SER A 66 4.038 24.668 -17.087 1.00 62.03 H new ATOM 0 HA SER A 66 1.431 24.307 -15.753 1.00 64.41 H new ATOM 0 HB2 SER A 66 2.691 22.883 -18.119 1.00 12.25 H new ATOM 0 HB3 SER A 66 1.017 22.810 -17.607 1.00 12.25 H new ATOM 0 HG SER A 66 1.338 24.345 -19.342 1.00 43.24 H new ATOM 29 N GLY A 67 1.857 21.890 -14.909 1.00 54.51 N ATOM 30 CA GLY A 67 2.229 20.747 -14.104 1.00 60.13 C ATOM 31 C GLY A 67 1.781 20.890 -12.663 1.00 43.00 C ATOM 32 O GLY A 67 2.154 20.094 -11.807 1.00 1.10 O ATOM 0 H GLY A 67 0.854 22.007 -15.053 1.00 54.51 H new ATOM 0 HA2 GLY A 67 1.790 19.846 -14.531 1.00 60.13 H new ATOM 0 HA3 GLY A 67 3.311 20.620 -14.135 1.00 60.13 H new ATOM 36 N SER A 68 0.965 21.891 -12.401 1.00 14.33 N ATOM 37 CA SER A 68 0.455 22.137 -11.066 1.00 21.13 C ATOM 38 C SER A 68 -0.839 21.331 -10.842 1.00 20.04 C ATOM 39 O SER A 68 -1.373 21.251 -9.733 1.00 32.34 O ATOM 40 CB SER A 68 0.186 23.629 -10.918 1.00 60.21 C ATOM 41 OG SER A 68 1.320 24.379 -11.350 1.00 35.15 O ATOM 0 H SER A 68 0.638 22.554 -13.103 1.00 14.33 H new ATOM 0 HA SER A 68 1.185 21.822 -10.321 1.00 21.13 H new ATOM 0 HB2 SER A 68 -0.689 23.908 -11.505 1.00 60.21 H new ATOM 0 HB3 SER A 68 -0.040 23.864 -9.878 1.00 60.21 H new ATOM 0 HG SER A 68 1.136 25.336 -11.252 1.00 35.15 H new ATOM 47 N GLY A 69 -1.334 20.766 -11.908 1.00 30.12 N ATOM 48 CA GLY A 69 -2.525 19.966 -11.883 1.00 31.24 C ATOM 49 C GLY A 69 -2.732 19.404 -13.244 1.00 61.20 C ATOM 50 O GLY A 69 -1.814 19.504 -14.069 1.00 3.21 O ATOM 0 H GLY A 69 -0.914 20.850 -12.833 1.00 30.12 H new ATOM 0 HA2 GLY A 69 -2.430 19.164 -11.151 1.00 31.24 H new ATOM 0 HA3 GLY A 69 -3.383 20.569 -11.586 1.00 31.24 H new ATOM 54 N ARG A 70 -3.914 18.817 -13.504 1.00 25.43 N ATOM 55 CA ARG A 70 -4.252 18.241 -14.828 1.00 62.52 C ATOM 56 C ARG A 70 -3.359 17.004 -15.098 1.00 73.22 C ATOM 57 O ARG A 70 -3.139 16.570 -16.227 1.00 71.24 O ATOM 58 CB ARG A 70 -4.131 19.355 -15.907 1.00 63.34 C ATOM 59 CG ARG A 70 -4.503 18.991 -17.332 1.00 4.33 C ATOM 60 CD ARG A 70 -4.377 20.215 -18.208 1.00 62.41 C ATOM 61 NE ARG A 70 -4.534 19.931 -19.630 1.00 35.11 N ATOM 62 CZ ARG A 70 -4.536 20.868 -20.585 1.00 64.21 C ATOM 63 NH1 ARG A 70 -4.555 22.164 -20.254 1.00 54.24 N ATOM 64 NH2 ARG A 70 -4.548 20.513 -21.861 1.00 11.12 N ATOM 0 H ARG A 70 -4.659 18.726 -12.813 1.00 25.43 H new ATOM 0 HA ARG A 70 -5.281 17.884 -14.857 1.00 62.52 H new ATOM 0 HB2 ARG A 70 -4.758 20.192 -15.599 1.00 63.34 H new ATOM 0 HB3 ARG A 70 -3.101 19.712 -15.909 1.00 63.34 H new ATOM 0 HG2 ARG A 70 -3.851 18.198 -17.699 1.00 4.33 H new ATOM 0 HG3 ARG A 70 -5.523 18.608 -17.367 1.00 4.33 H new ATOM 0 HD2 ARG A 70 -5.127 20.947 -17.907 1.00 62.41 H new ATOM 0 HD3 ARG A 70 -3.401 20.672 -18.042 1.00 62.41 H new ATOM 0 HE ARG A 70 -4.649 18.958 -19.914 1.00 35.11 H new ATOM 0 HH11 ARG A 70 -4.568 22.439 -19.272 1.00 54.24 H new ATOM 0 HH12 ARG A 70 -4.556 22.877 -20.984 1.00 54.24 H new ATOM 0 HH21 ARG A 70 -4.556 19.525 -22.116 1.00 11.12 H new ATOM 0 HH22 ARG A 70 -4.550 21.227 -22.589 1.00 11.12 H new ATOM 78 N GLY A 71 -2.910 16.425 -14.015 1.00 75.51 N ATOM 79 CA GLY A 71 -2.089 15.250 -14.037 1.00 21.52 C ATOM 80 C GLY A 71 -2.048 14.675 -12.657 1.00 32.32 C ATOM 81 O GLY A 71 -1.002 14.663 -12.005 1.00 61.41 O ATOM 0 H GLY A 71 -3.111 16.767 -13.075 1.00 75.51 H new ATOM 0 HA2 GLY A 71 -2.491 14.520 -14.740 1.00 21.52 H new ATOM 0 HA3 GLY A 71 -1.083 15.497 -14.375 1.00 21.52 H new ATOM 85 N ARG A 72 -3.201 14.255 -12.190 1.00 13.34 N ATOM 86 CA ARG A 72 -3.355 13.751 -10.835 1.00 34.02 C ATOM 87 C ARG A 72 -2.789 12.351 -10.724 1.00 20.13 C ATOM 88 O ARG A 72 -1.846 12.107 -9.960 1.00 20.10 O ATOM 89 CB ARG A 72 -4.825 13.752 -10.425 1.00 64.53 C ATOM 90 CG ARG A 72 -5.489 15.108 -10.527 1.00 20.23 C ATOM 91 CD ARG A 72 -6.935 15.052 -10.096 1.00 63.00 C ATOM 92 NE ARG A 72 -7.601 16.342 -10.290 1.00 63.11 N ATOM 93 CZ ARG A 72 -8.665 16.764 -9.608 1.00 35.53 C ATOM 94 NH1 ARG A 72 -9.156 16.030 -8.618 1.00 75.55 N ATOM 95 NH2 ARG A 72 -9.220 17.935 -9.912 1.00 14.24 N ATOM 0 H ARG A 72 -4.063 14.251 -12.736 1.00 13.34 H new ATOM 0 HA ARG A 72 -2.804 14.409 -10.163 1.00 34.02 H new ATOM 0 HB2 ARG A 72 -5.367 13.045 -11.052 1.00 64.53 H new ATOM 0 HB3 ARG A 72 -4.906 13.395 -9.398 1.00 64.53 H new ATOM 0 HG2 ARG A 72 -4.951 15.825 -9.906 1.00 20.23 H new ATOM 0 HG3 ARG A 72 -5.428 15.467 -11.554 1.00 20.23 H new ATOM 0 HD2 ARG A 72 -7.456 14.282 -10.665 1.00 63.00 H new ATOM 0 HD3 ARG A 72 -6.992 14.766 -9.046 1.00 63.00 H new ATOM 0 HE ARG A 72 -7.221 16.965 -11.002 1.00 63.11 H new ATOM 0 HH11 ARG A 72 -8.719 15.140 -8.377 1.00 75.55 H new ATOM 0 HH12 ARG A 72 -9.971 16.355 -8.097 1.00 75.55 H new ATOM 0 HH21 ARG A 72 -8.831 18.504 -10.664 1.00 14.24 H new ATOM 0 HH22 ARG A 72 -10.035 18.263 -9.393 1.00 14.24 H new ATOM 109 N GLY A 73 -3.340 11.452 -11.489 1.00 14.41 N ATOM 110 CA GLY A 73 -2.903 10.097 -11.464 1.00 15.54 C ATOM 111 C GLY A 73 -4.061 9.163 -11.633 1.00 3.34 C ATOM 112 O GLY A 73 -5.014 9.472 -12.358 1.00 1.40 O ATOM 0 H GLY A 73 -4.100 11.642 -12.142 1.00 14.41 H new ATOM 0 HA2 GLY A 73 -2.176 9.930 -12.259 1.00 15.54 H new ATOM 0 HA3 GLY A 73 -2.398 9.890 -10.521 1.00 15.54 H new ATOM 116 N ALA A 74 -4.020 8.070 -10.938 1.00 44.32 N ATOM 117 CA ALA A 74 -5.037 7.071 -11.008 1.00 44.01 C ATOM 118 C ALA A 74 -5.803 7.136 -9.723 1.00 22.12 C ATOM 119 O ALA A 74 -5.732 8.146 -9.009 1.00 33.42 O ATOM 120 CB ALA A 74 -4.400 5.698 -11.208 1.00 4.13 C ATOM 0 H ALA A 74 -3.263 7.843 -10.293 1.00 44.32 H new ATOM 0 HA ALA A 74 -5.708 7.240 -11.850 1.00 44.01 H new ATOM 0 HB1 ALA A 74 -5.181 4.939 -11.261 1.00 4.13 H new ATOM 0 HB2 ALA A 74 -3.827 5.694 -12.135 1.00 4.13 H new ATOM 0 HB3 ALA A 74 -3.737 5.479 -10.371 1.00 4.13 H new ATOM 126 N ILE A 75 -6.538 6.127 -9.417 1.00 4.15 N ATOM 127 CA ILE A 75 -7.273 6.118 -8.210 1.00 11.33 C ATOM 128 C ILE A 75 -6.632 5.106 -7.290 1.00 32.34 C ATOM 129 O ILE A 75 -6.332 3.989 -7.712 1.00 14.52 O ATOM 130 CB ILE A 75 -8.760 5.772 -8.462 1.00 32.23 C ATOM 131 CG1 ILE A 75 -9.364 6.766 -9.468 1.00 23.02 C ATOM 132 CG2 ILE A 75 -9.546 5.775 -7.154 1.00 43.20 C ATOM 133 CD1 ILE A 75 -10.768 6.435 -9.909 1.00 0.23 C ATOM 0 H ILE A 75 -6.645 5.292 -9.993 1.00 4.15 H new ATOM 0 HA ILE A 75 -7.255 7.108 -7.755 1.00 11.33 H new ATOM 0 HB ILE A 75 -8.821 4.768 -8.883 1.00 32.23 H new ATOM 0 HG12 ILE A 75 -9.362 7.761 -9.022 1.00 23.02 H new ATOM 0 HG13 ILE A 75 -8.721 6.809 -10.347 1.00 23.02 H new ATOM 0 HG21 ILE A 75 -10.589 5.529 -7.355 1.00 43.20 H new ATOM 0 HG22 ILE A 75 -9.124 5.035 -6.474 1.00 43.20 H new ATOM 0 HG23 ILE A 75 -9.488 6.763 -6.697 1.00 43.20 H new ATOM 0 HD11 ILE A 75 -11.114 7.188 -10.617 1.00 0.23 H new ATOM 0 HD12 ILE A 75 -10.778 5.456 -10.387 1.00 0.23 H new ATOM 0 HD13 ILE A 75 -11.428 6.422 -9.042 1.00 0.23 H new ATOM 145 N ASP A 76 -6.385 5.505 -6.071 1.00 62.02 N ATOM 146 CA ASP A 76 -5.730 4.640 -5.097 1.00 33.33 C ATOM 147 C ASP A 76 -6.578 3.428 -4.752 1.00 32.34 C ATOM 148 O ASP A 76 -7.628 3.545 -4.118 1.00 35.10 O ATOM 149 CB ASP A 76 -5.369 5.396 -3.819 1.00 21.12 C ATOM 150 CG ASP A 76 -4.672 4.504 -2.803 1.00 0.52 C ATOM 151 OD1 ASP A 76 -5.351 3.956 -1.903 1.00 72.53 O ATOM 152 OD2 ASP A 76 -3.427 4.343 -2.884 1.00 24.31 O ATOM 0 H ASP A 76 -6.626 6.430 -5.716 1.00 62.02 H new ATOM 0 HA ASP A 76 -4.810 4.294 -5.569 1.00 33.33 H new ATOM 0 HB2 ASP A 76 -4.721 6.237 -4.067 1.00 21.12 H new ATOM 0 HB3 ASP A 76 -6.274 5.811 -3.376 1.00 21.12 H new ATOM 157 N ARG A 77 -6.150 2.293 -5.236 1.00 13.22 N ATOM 158 CA ARG A 77 -6.767 1.014 -4.927 1.00 63.40 C ATOM 159 C ARG A 77 -5.645 0.058 -4.669 1.00 74.21 C ATOM 160 O ARG A 77 -5.525 -0.547 -3.607 1.00 64.43 O ATOM 161 CB ARG A 77 -7.542 0.453 -6.127 1.00 45.14 C ATOM 162 CG ARG A 77 -8.550 1.371 -6.753 1.00 24.35 C ATOM 163 CD ARG A 77 -9.123 0.737 -8.002 1.00 41.00 C ATOM 164 NE ARG A 77 -8.070 0.469 -9.009 1.00 4.21 N ATOM 165 CZ ARG A 77 -8.172 -0.412 -10.027 1.00 33.33 C ATOM 166 NH1 ARG A 77 -9.282 -1.128 -10.188 1.00 13.23 N ATOM 167 NH2 ARG A 77 -7.150 -0.578 -10.868 1.00 71.34 N ATOM 0 H ARG A 77 -5.351 2.221 -5.866 1.00 13.22 H new ATOM 0 HA ARG A 77 -7.451 1.141 -4.087 1.00 63.40 H new ATOM 0 HB2 ARG A 77 -6.823 0.161 -6.892 1.00 45.14 H new ATOM 0 HB3 ARG A 77 -8.056 -0.454 -5.809 1.00 45.14 H new ATOM 0 HG2 ARG A 77 -9.350 1.584 -6.044 1.00 24.35 H new ATOM 0 HG3 ARG A 77 -8.082 2.324 -7.001 1.00 24.35 H new ATOM 0 HD2 ARG A 77 -9.623 -0.195 -7.741 1.00 41.00 H new ATOM 0 HD3 ARG A 77 -9.879 1.395 -8.431 1.00 41.00 H new ATOM 0 HE ARG A 77 -7.198 0.992 -8.927 1.00 4.21 H new ATOM 0 HH11 ARG A 77 -10.062 -1.013 -9.540 1.00 13.23 H new ATOM 0 HH12 ARG A 77 -9.353 -1.792 -10.959 1.00 13.23 H new ATOM 0 HH21 ARG A 77 -6.293 -0.040 -10.742 1.00 71.34 H new ATOM 0 HH22 ARG A 77 -7.226 -1.243 -11.638 1.00 71.34 H new ATOM 181 N GLU A 78 -4.801 -0.033 -5.657 1.00 32.13 N ATOM 182 CA GLU A 78 -3.702 -0.917 -5.667 1.00 71.23 C ATOM 183 C GLU A 78 -2.449 -0.130 -6.004 1.00 41.20 C ATOM 184 O GLU A 78 -2.395 0.551 -7.034 1.00 74.22 O ATOM 185 CB GLU A 78 -3.946 -1.969 -6.750 1.00 11.11 C ATOM 186 CG GLU A 78 -2.858 -3.025 -6.861 1.00 4.41 C ATOM 187 CD GLU A 78 -2.971 -3.852 -8.119 1.00 64.23 C ATOM 188 OE1 GLU A 78 -3.625 -4.926 -8.107 1.00 61.13 O ATOM 189 OE2 GLU A 78 -2.399 -3.448 -9.147 1.00 13.04 O ATOM 0 H GLU A 78 -4.874 0.533 -6.502 1.00 32.13 H new ATOM 0 HA GLU A 78 -3.583 -1.398 -4.696 1.00 71.23 H new ATOM 0 HB2 GLU A 78 -4.896 -2.464 -6.550 1.00 11.11 H new ATOM 0 HB3 GLU A 78 -4.045 -1.466 -7.712 1.00 11.11 H new ATOM 0 HG2 GLU A 78 -1.883 -2.539 -6.838 1.00 4.41 H new ATOM 0 HG3 GLU A 78 -2.907 -3.683 -5.993 1.00 4.41 H new ATOM 196 N GLN A 79 -1.494 -0.158 -5.125 1.00 2.42 N ATOM 197 CA GLN A 79 -0.199 0.378 -5.415 1.00 14.11 C ATOM 198 C GLN A 79 0.725 -0.786 -5.608 1.00 61.11 C ATOM 199 O GLN A 79 1.150 -1.415 -4.653 1.00 34.43 O ATOM 200 CB GLN A 79 0.332 1.304 -4.312 1.00 15.30 C ATOM 201 CG GLN A 79 -0.475 2.575 -4.108 1.00 24.00 C ATOM 202 CD GLN A 79 0.158 3.501 -3.089 1.00 43.34 C ATOM 203 OE1 GLN A 79 0.974 4.360 -3.432 1.00 14.32 O ATOM 204 NE2 GLN A 79 -0.208 3.356 -1.850 1.00 31.03 N ATOM 0 H GLN A 79 -1.590 -0.552 -4.189 1.00 2.42 H new ATOM 0 HA GLN A 79 -0.264 0.997 -6.310 1.00 14.11 H new ATOM 0 HB2 GLN A 79 0.357 0.751 -3.373 1.00 15.30 H new ATOM 0 HB3 GLN A 79 1.360 1.577 -4.549 1.00 15.30 H new ATOM 0 HG2 GLN A 79 -0.572 3.098 -5.060 1.00 24.00 H new ATOM 0 HG3 GLN A 79 -1.482 2.315 -3.783 1.00 24.00 H new ATOM 0 HE21 GLN A 79 -0.885 2.636 -1.599 1.00 31.03 H new ATOM 0 HE22 GLN A 79 0.182 3.963 -1.129 1.00 31.03 H new ATOM 213 N SER A 80 0.934 -1.139 -6.829 1.00 40.05 N ATOM 214 CA SER A 80 1.786 -2.234 -7.167 1.00 51.14 C ATOM 215 C SER A 80 2.868 -1.760 -8.122 1.00 62.52 C ATOM 216 O SER A 80 4.067 -1.943 -7.870 1.00 52.10 O ATOM 217 CB SER A 80 0.947 -3.334 -7.798 1.00 11.31 C ATOM 218 OG SER A 80 0.191 -2.810 -8.890 1.00 42.42 O ATOM 0 H SER A 80 0.515 -0.672 -7.633 1.00 40.05 H new ATOM 0 HA SER A 80 2.269 -2.628 -6.273 1.00 51.14 H new ATOM 0 HB2 SER A 80 1.593 -4.140 -8.146 1.00 11.31 H new ATOM 0 HB3 SER A 80 0.276 -3.762 -7.054 1.00 11.31 H new ATOM 0 HG SER A 80 -0.652 -3.303 -8.971 1.00 42.42 H new ATOM 224 N ALA A 81 2.436 -1.096 -9.190 1.00 54.31 N ATOM 225 CA ALA A 81 3.320 -0.565 -10.205 1.00 50.42 C ATOM 226 C ALA A 81 4.266 0.434 -9.599 1.00 53.44 C ATOM 227 O ALA A 81 5.460 0.382 -9.837 1.00 3.33 O ATOM 228 CB ALA A 81 2.515 0.073 -11.328 1.00 25.40 C ATOM 0 H ALA A 81 1.449 -0.913 -9.371 1.00 54.31 H new ATOM 0 HA ALA A 81 3.904 -1.384 -10.624 1.00 50.42 H new ATOM 0 HB1 ALA A 81 3.194 0.468 -12.084 1.00 25.40 H new ATOM 0 HB2 ALA A 81 1.865 -0.676 -11.780 1.00 25.40 H new ATOM 0 HB3 ALA A 81 1.909 0.885 -10.925 1.00 25.40 H new ATOM 234 N ALA A 82 3.725 1.290 -8.752 1.00 51.02 N ATOM 235 CA ALA A 82 4.502 2.320 -8.085 1.00 4.31 C ATOM 236 C ALA A 82 5.578 1.711 -7.194 1.00 55.53 C ATOM 237 O ALA A 82 6.682 2.241 -7.101 1.00 71.34 O ATOM 238 CB ALA A 82 3.594 3.234 -7.286 1.00 13.01 C ATOM 0 H ALA A 82 2.735 1.291 -8.507 1.00 51.02 H new ATOM 0 HA ALA A 82 5.004 2.913 -8.850 1.00 4.31 H new ATOM 0 HB1 ALA A 82 4.192 4.000 -6.792 1.00 13.01 H new ATOM 0 HB2 ALA A 82 2.876 3.709 -7.955 1.00 13.01 H new ATOM 0 HB3 ALA A 82 3.060 2.651 -6.535 1.00 13.01 H new ATOM 244 N ILE A 83 5.268 0.575 -6.575 1.00 11.23 N ATOM 245 CA ILE A 83 6.227 -0.104 -5.728 1.00 33.35 C ATOM 246 C ILE A 83 7.322 -0.715 -6.597 1.00 13.12 C ATOM 247 O ILE A 83 8.502 -0.558 -6.310 1.00 2.33 O ATOM 248 CB ILE A 83 5.571 -1.200 -4.831 1.00 10.32 C ATOM 249 CG1 ILE A 83 4.489 -0.578 -3.931 1.00 61.13 C ATOM 250 CG2 ILE A 83 6.634 -1.902 -3.979 1.00 53.32 C ATOM 251 CD1 ILE A 83 3.818 -1.564 -2.986 1.00 20.25 C ATOM 0 H ILE A 83 4.362 0.112 -6.647 1.00 11.23 H new ATOM 0 HA ILE A 83 6.653 0.636 -5.051 1.00 33.35 H new ATOM 0 HB ILE A 83 5.102 -1.941 -5.478 1.00 10.32 H new ATOM 0 HG12 ILE A 83 4.938 0.223 -3.343 1.00 61.13 H new ATOM 0 HG13 ILE A 83 3.727 -0.121 -4.562 1.00 61.13 H new ATOM 0 HG21 ILE A 83 6.159 -2.663 -3.360 1.00 53.32 H new ATOM 0 HG22 ILE A 83 7.371 -2.372 -4.631 1.00 53.32 H new ATOM 0 HG23 ILE A 83 7.129 -1.171 -3.340 1.00 53.32 H new ATOM 0 HD11 ILE A 83 3.069 -1.044 -2.389 1.00 20.25 H new ATOM 0 HD12 ILE A 83 3.337 -2.352 -3.565 1.00 20.25 H new ATOM 0 HD13 ILE A 83 4.567 -2.003 -2.327 1.00 20.25 H new ATOM 263 N ARG A 84 6.917 -1.366 -7.689 1.00 53.32 N ATOM 264 CA ARG A 84 7.867 -1.983 -8.627 1.00 53.41 C ATOM 265 C ARG A 84 8.799 -0.938 -9.222 1.00 74.00 C ATOM 266 O ARG A 84 10.005 -1.158 -9.335 1.00 43.41 O ATOM 267 CB ARG A 84 7.150 -2.744 -9.757 1.00 64.11 C ATOM 268 CG ARG A 84 6.316 -3.915 -9.281 1.00 52.00 C ATOM 269 CD ARG A 84 5.660 -4.681 -10.433 1.00 53.11 C ATOM 270 NE ARG A 84 4.747 -3.844 -11.237 1.00 62.32 N ATOM 271 CZ ARG A 84 3.416 -4.048 -11.372 1.00 44.12 C ATOM 272 NH1 ARG A 84 2.806 -5.043 -10.709 1.00 12.25 N ATOM 273 NH2 ARG A 84 2.709 -3.265 -12.182 1.00 1.33 N ATOM 0 H ARG A 84 5.937 -1.482 -7.949 1.00 53.32 H new ATOM 0 HA ARG A 84 8.453 -2.702 -8.055 1.00 53.41 H new ATOM 0 HB2 ARG A 84 6.507 -2.049 -10.297 1.00 64.11 H new ATOM 0 HB3 ARG A 84 7.894 -3.106 -10.466 1.00 64.11 H new ATOM 0 HG2 ARG A 84 6.947 -4.596 -8.710 1.00 52.00 H new ATOM 0 HG3 ARG A 84 5.542 -3.553 -8.604 1.00 52.00 H new ATOM 0 HD2 ARG A 84 6.437 -5.087 -11.081 1.00 53.11 H new ATOM 0 HD3 ARG A 84 5.106 -5.529 -10.029 1.00 53.11 H new ATOM 0 HE ARG A 84 5.152 -3.048 -11.730 1.00 62.32 H new ATOM 0 HH11 ARG A 84 3.346 -5.654 -10.096 1.00 12.25 H new ATOM 0 HH12 ARG A 84 1.802 -5.188 -10.818 1.00 12.25 H new ATOM 0 HH21 ARG A 84 3.170 -2.515 -12.698 1.00 1.33 H new ATOM 0 HH22 ARG A 84 1.706 -3.414 -12.288 1.00 1.33 H new ATOM 287 N GLU A 85 8.248 0.203 -9.553 1.00 10.13 N ATOM 288 CA GLU A 85 9.008 1.271 -10.151 1.00 24.11 C ATOM 289 C GLU A 85 9.938 1.926 -9.155 1.00 22.55 C ATOM 290 O GLU A 85 11.064 2.239 -9.498 1.00 73.24 O ATOM 291 CB GLU A 85 8.101 2.271 -10.832 1.00 10.31 C ATOM 292 CG GLU A 85 7.388 1.679 -12.029 1.00 63.21 C ATOM 293 CD GLU A 85 6.478 2.647 -12.702 1.00 60.10 C ATOM 294 OE1 GLU A 85 6.970 3.587 -13.379 1.00 72.43 O ATOM 295 OE2 GLU A 85 5.260 2.483 -12.615 1.00 32.43 O ATOM 0 H GLU A 85 7.260 0.417 -9.415 1.00 10.13 H new ATOM 0 HA GLU A 85 9.642 0.834 -10.922 1.00 24.11 H new ATOM 0 HB2 GLU A 85 7.364 2.635 -10.117 1.00 10.31 H new ATOM 0 HB3 GLU A 85 8.688 3.132 -11.151 1.00 10.31 H new ATOM 0 HG2 GLU A 85 8.128 1.325 -12.747 1.00 63.21 H new ATOM 0 HG3 GLU A 85 6.813 0.810 -11.709 1.00 63.21 H new ATOM 302 N TRP A 86 9.473 2.113 -7.927 1.00 35.21 N ATOM 303 CA TRP A 86 10.312 2.636 -6.844 1.00 32.50 C ATOM 304 C TRP A 86 11.471 1.677 -6.597 1.00 30.00 C ATOM 305 O TRP A 86 12.649 2.080 -6.504 1.00 64.35 O ATOM 306 CB TRP A 86 9.466 2.798 -5.555 1.00 52.22 C ATOM 307 CG TRP A 86 10.251 3.103 -4.297 1.00 63.25 C ATOM 308 CD1 TRP A 86 10.630 4.326 -3.832 1.00 54.03 C ATOM 309 CD2 TRP A 86 10.726 2.147 -3.330 1.00 41.23 C ATOM 310 NE1 TRP A 86 11.325 4.191 -2.658 1.00 71.04 N ATOM 311 CE2 TRP A 86 11.399 2.863 -2.331 1.00 11.40 C ATOM 312 CE3 TRP A 86 10.657 0.755 -3.228 1.00 25.03 C ATOM 313 CZ2 TRP A 86 11.990 2.238 -1.240 1.00 63.02 C ATOM 314 CZ3 TRP A 86 11.244 0.141 -2.146 1.00 2.22 C ATOM 315 CH2 TRP A 86 11.905 0.882 -1.169 1.00 34.41 C ATOM 0 H TRP A 86 8.513 1.910 -7.649 1.00 35.21 H new ATOM 0 HA TRP A 86 10.708 3.612 -7.126 1.00 32.50 H new ATOM 0 HB2 TRP A 86 8.742 3.597 -5.714 1.00 52.22 H new ATOM 0 HB3 TRP A 86 8.899 1.881 -5.396 1.00 52.22 H new ATOM 0 HD1 TRP A 86 10.414 5.266 -4.318 1.00 54.03 H new ATOM 0 HE1 TRP A 86 11.723 4.957 -2.115 1.00 71.04 H new ATOM 0 HE3 TRP A 86 10.152 0.172 -3.984 1.00 25.03 H new ATOM 0 HZ2 TRP A 86 12.498 2.808 -0.476 1.00 63.02 H new ATOM 0 HZ3 TRP A 86 11.192 -0.934 -2.052 1.00 2.22 H new ATOM 0 HH2 TRP A 86 12.361 0.368 -0.336 1.00 34.41 H new ATOM 326 N ALA A 87 11.133 0.418 -6.530 1.00 4.15 N ATOM 327 CA ALA A 87 12.068 -0.634 -6.267 1.00 72.41 C ATOM 328 C ALA A 87 13.124 -0.717 -7.337 1.00 22.10 C ATOM 329 O ALA A 87 14.311 -0.738 -7.042 1.00 55.22 O ATOM 330 CB ALA A 87 11.334 -1.933 -6.159 1.00 44.11 C ATOM 0 H ALA A 87 10.176 0.091 -6.660 1.00 4.15 H new ATOM 0 HA ALA A 87 12.574 -0.418 -5.326 1.00 72.41 H new ATOM 0 HB1 ALA A 87 12.043 -2.736 -5.959 1.00 44.11 H new ATOM 0 HB2 ALA A 87 10.611 -1.876 -5.345 1.00 44.11 H new ATOM 0 HB3 ALA A 87 10.812 -2.135 -7.094 1.00 44.11 H new ATOM 336 N ARG A 88 12.706 -0.736 -8.571 1.00 15.00 N ATOM 337 CA ARG A 88 13.636 -0.844 -9.667 1.00 11.02 C ATOM 338 C ARG A 88 14.343 0.471 -9.945 1.00 54.21 C ATOM 339 O ARG A 88 15.384 0.493 -10.590 1.00 0.32 O ATOM 340 CB ARG A 88 12.972 -1.427 -10.893 1.00 2.45 C ATOM 341 CG ARG A 88 12.477 -2.845 -10.648 1.00 54.42 C ATOM 342 CD ARG A 88 11.891 -3.472 -11.885 1.00 51.04 C ATOM 343 NE ARG A 88 12.874 -3.563 -12.967 1.00 24.23 N ATOM 344 CZ ARG A 88 13.203 -4.688 -13.617 1.00 44.10 C ATOM 345 NH1 ARG A 88 12.783 -5.877 -13.176 1.00 32.34 N ATOM 346 NH2 ARG A 88 14.003 -4.621 -14.665 1.00 31.23 N ATOM 0 H ARG A 88 11.726 -0.678 -8.847 1.00 15.00 H new ATOM 0 HA ARG A 88 14.417 -1.544 -9.372 1.00 11.02 H new ATOM 0 HB2 ARG A 88 12.134 -0.795 -11.187 1.00 2.45 H new ATOM 0 HB3 ARG A 88 13.678 -1.427 -11.723 1.00 2.45 H new ATOM 0 HG2 ARG A 88 13.304 -3.458 -10.290 1.00 54.42 H new ATOM 0 HG3 ARG A 88 11.725 -2.833 -9.859 1.00 54.42 H new ATOM 0 HD2 ARG A 88 11.520 -4.469 -11.646 1.00 51.04 H new ATOM 0 HD3 ARG A 88 11.036 -2.885 -12.220 1.00 51.04 H new ATOM 0 HE ARG A 88 13.345 -2.703 -13.248 1.00 24.23 H new ATOM 0 HH11 ARG A 88 12.206 -5.935 -12.337 1.00 32.34 H new ATOM 0 HH12 ARG A 88 13.039 -6.727 -13.678 1.00 32.34 H new ATOM 0 HH21 ARG A 88 14.365 -3.719 -14.973 1.00 31.23 H new ATOM 0 HH22 ARG A 88 14.259 -5.472 -15.166 1.00 31.23 H new ATOM 360 N ARG A 89 13.787 1.563 -9.443 1.00 0.01 N ATOM 361 CA ARG A 89 14.450 2.861 -9.509 1.00 43.11 C ATOM 362 C ARG A 89 15.669 2.805 -8.587 1.00 64.20 C ATOM 363 O ARG A 89 16.758 3.261 -8.936 1.00 21.41 O ATOM 364 CB ARG A 89 13.491 3.975 -9.059 1.00 54.10 C ATOM 365 CG ARG A 89 14.034 5.395 -9.137 1.00 2.41 C ATOM 366 CD ARG A 89 13.002 6.385 -8.610 1.00 35.23 C ATOM 367 NE ARG A 89 13.471 7.779 -8.643 1.00 2.33 N ATOM 368 CZ ARG A 89 13.105 8.739 -7.768 1.00 12.12 C ATOM 369 NH1 ARG A 89 12.216 8.474 -6.808 1.00 30.11 N ATOM 370 NH2 ARG A 89 13.599 9.972 -7.891 1.00 2.22 N ATOM 0 H ARG A 89 12.876 1.578 -8.984 1.00 0.01 H new ATOM 0 HA ARG A 89 14.756 3.080 -10.532 1.00 43.11 H new ATOM 0 HB2 ARG A 89 12.589 3.918 -9.668 1.00 54.10 H new ATOM 0 HB3 ARG A 89 13.194 3.777 -8.029 1.00 54.10 H new ATOM 0 HG2 ARG A 89 14.953 5.473 -8.556 1.00 2.41 H new ATOM 0 HG3 ARG A 89 14.288 5.638 -10.169 1.00 2.41 H new ATOM 0 HD2 ARG A 89 12.091 6.300 -9.202 1.00 35.23 H new ATOM 0 HD3 ARG A 89 12.742 6.119 -7.585 1.00 35.23 H new ATOM 0 HE ARG A 89 14.122 8.040 -9.383 1.00 2.33 H new ATOM 0 HH11 ARG A 89 11.809 7.542 -6.733 1.00 30.11 H new ATOM 0 HH12 ARG A 89 11.943 9.204 -6.150 1.00 30.11 H new ATOM 0 HH21 ARG A 89 14.252 10.187 -8.645 1.00 2.22 H new ATOM 0 HH22 ARG A 89 13.324 10.700 -7.231 1.00 2.22 H new ATOM 384 N ASN A 90 15.465 2.205 -7.413 1.00 72.44 N ATOM 385 CA ASN A 90 16.547 1.991 -6.446 1.00 62.41 C ATOM 386 C ASN A 90 17.499 0.923 -6.928 1.00 62.52 C ATOM 387 O ASN A 90 18.712 1.055 -6.817 1.00 23.43 O ATOM 388 CB ASN A 90 16.008 1.589 -5.066 1.00 62.05 C ATOM 389 CG ASN A 90 15.487 2.743 -4.244 1.00 11.11 C ATOM 390 OD1 ASN A 90 16.243 3.386 -3.514 1.00 4.35 O ATOM 391 ND2 ASN A 90 14.218 3.004 -4.325 1.00 12.33 N ATOM 0 H ASN A 90 14.557 1.857 -7.106 1.00 72.44 H new ATOM 0 HA ASN A 90 17.075 2.940 -6.354 1.00 62.41 H new ATOM 0 HB2 ASN A 90 15.207 0.862 -5.199 1.00 62.05 H new ATOM 0 HB3 ASN A 90 16.802 1.091 -4.510 1.00 62.05 H new ATOM 0 HD21 ASN A 90 13.817 3.763 -3.773 1.00 12.33 H new ATOM 0 HD22 ASN A 90 13.622 2.451 -4.940 1.00 12.33 H new ATOM 398 N GLY A 91 16.942 -0.128 -7.466 1.00 22.41 N ATOM 399 CA GLY A 91 17.738 -1.220 -7.942 1.00 43.25 C ATOM 400 C GLY A 91 17.515 -2.465 -7.119 1.00 1.31 C ATOM 401 O GLY A 91 18.412 -3.289 -6.975 1.00 71.40 O ATOM 0 H GLY A 91 15.936 -0.249 -7.585 1.00 22.41 H new ATOM 0 HA2 GLY A 91 17.493 -1.423 -8.985 1.00 43.25 H new ATOM 0 HA3 GLY A 91 18.792 -0.945 -7.910 1.00 43.25 H new ATOM 405 N HIS A 92 16.327 -2.594 -6.557 1.00 72.25 N ATOM 406 CA HIS A 92 15.976 -3.776 -5.789 1.00 10.41 C ATOM 407 C HIS A 92 15.572 -4.862 -6.770 1.00 2.24 C ATOM 408 O HIS A 92 15.189 -4.557 -7.912 1.00 52.51 O ATOM 409 CB HIS A 92 14.814 -3.505 -4.803 1.00 4.10 C ATOM 410 CG HIS A 92 15.033 -2.368 -3.837 1.00 31.04 C ATOM 411 ND1 HIS A 92 16.216 -2.113 -3.184 1.00 14.21 N ATOM 412 CD2 HIS A 92 14.188 -1.385 -3.454 1.00 64.40 C ATOM 413 CE1 HIS A 92 16.057 -1.004 -2.454 1.00 71.45 C ATOM 414 NE2 HIS A 92 14.842 -0.525 -2.586 1.00 45.40 N ATOM 0 H HIS A 92 15.588 -1.894 -6.618 1.00 72.25 H new ATOM 0 HA HIS A 92 16.836 -4.079 -5.192 1.00 10.41 H new ATOM 0 HB2 HIS A 92 13.912 -3.300 -5.380 1.00 4.10 H new ATOM 0 HB3 HIS A 92 14.627 -4.414 -4.231 1.00 4.10 H new ATOM 0 HD2 HIS A 92 13.162 -1.285 -3.775 1.00 64.40 H new ATOM 0 HE1 HIS A 92 16.826 -0.561 -1.838 1.00 71.45 H new ATOM 0 HE2 HIS A 92 14.458 0.309 -2.141 1.00 45.40 H new ATOM 422 N ASN A 93 15.631 -6.098 -6.352 1.00 1.23 N ATOM 423 CA ASN A 93 15.336 -7.205 -7.247 1.00 31.12 C ATOM 424 C ASN A 93 13.859 -7.501 -7.270 1.00 14.31 C ATOM 425 O ASN A 93 13.342 -8.236 -6.430 1.00 45.43 O ATOM 426 CB ASN A 93 16.132 -8.468 -6.890 1.00 22.34 C ATOM 427 CG ASN A 93 17.627 -8.290 -7.041 1.00 54.43 C ATOM 428 OD1 ASN A 93 18.102 -7.511 -7.882 1.00 63.41 O ATOM 429 ND2 ASN A 93 18.378 -8.987 -6.239 1.00 31.02 N ATOM 0 H ASN A 93 15.879 -6.372 -5.401 1.00 1.23 H new ATOM 0 HA ASN A 93 15.646 -6.896 -8.245 1.00 31.12 H new ATOM 0 HB2 ASN A 93 15.908 -8.753 -5.862 1.00 22.34 H new ATOM 0 HB3 ASN A 93 15.804 -9.289 -7.527 1.00 22.34 H new ATOM 0 HD21 ASN A 93 19.393 -8.903 -6.289 1.00 31.02 H new ATOM 0 HD22 ASN A 93 17.951 -9.617 -5.560 1.00 31.02 H new ATOM 436 N VAL A 94 13.171 -6.887 -8.191 1.00 22.43 N ATOM 437 CA VAL A 94 11.758 -7.070 -8.337 1.00 52.05 C ATOM 438 C VAL A 94 11.448 -7.463 -9.761 1.00 53.43 C ATOM 439 O VAL A 94 11.590 -6.650 -10.698 1.00 71.24 O ATOM 440 CB VAL A 94 10.955 -5.790 -7.966 1.00 74.23 C ATOM 441 CG1 VAL A 94 9.451 -6.020 -8.101 1.00 24.10 C ATOM 442 CG2 VAL A 94 11.290 -5.339 -6.559 1.00 25.45 C ATOM 0 H VAL A 94 13.580 -6.241 -8.866 1.00 22.43 H new ATOM 0 HA VAL A 94 11.455 -7.858 -7.648 1.00 52.05 H new ATOM 0 HB VAL A 94 11.243 -5.005 -8.665 1.00 74.23 H new ATOM 0 HG11 VAL A 94 8.918 -5.107 -7.835 1.00 24.10 H new ATOM 0 HG12 VAL A 94 9.215 -6.291 -9.130 1.00 24.10 H new ATOM 0 HG13 VAL A 94 9.145 -6.826 -7.434 1.00 24.10 H new ATOM 0 HG21 VAL A 94 10.718 -4.443 -6.318 1.00 25.45 H new ATOM 0 HG22 VAL A 94 11.038 -6.131 -5.853 1.00 25.45 H new ATOM 0 HG23 VAL A 94 12.355 -5.119 -6.491 1.00 25.45 H new ATOM 452 N SER A 95 11.070 -8.691 -9.932 1.00 45.23 N ATOM 453 CA SER A 95 10.689 -9.179 -11.201 1.00 12.01 C ATOM 454 C SER A 95 9.296 -8.670 -11.524 1.00 33.11 C ATOM 455 O SER A 95 8.382 -8.772 -10.698 1.00 63.14 O ATOM 456 CB SER A 95 10.736 -10.695 -11.187 1.00 65.25 C ATOM 457 OG SER A 95 12.031 -11.135 -10.793 1.00 14.35 O ATOM 0 H SER A 95 11.020 -9.381 -9.183 1.00 45.23 H new ATOM 0 HA SER A 95 11.373 -8.826 -11.972 1.00 12.01 H new ATOM 0 HB2 SER A 95 9.985 -11.085 -10.500 1.00 65.25 H new ATOM 0 HB3 SER A 95 10.495 -11.084 -12.176 1.00 65.25 H new ATOM 0 HG SER A 95 12.055 -12.115 -10.784 1.00 14.35 H new ATOM 463 N THR A 96 9.142 -8.096 -12.695 1.00 53.12 N ATOM 464 CA THR A 96 7.882 -7.554 -13.112 1.00 15.25 C ATOM 465 C THR A 96 6.862 -8.655 -13.354 1.00 31.44 C ATOM 466 O THR A 96 5.657 -8.450 -13.198 1.00 42.04 O ATOM 467 CB THR A 96 8.066 -6.659 -14.340 1.00 62.12 C ATOM 468 OG1 THR A 96 8.971 -7.291 -15.268 1.00 72.13 O ATOM 469 CG2 THR A 96 8.629 -5.317 -13.926 1.00 21.42 C ATOM 0 H THR A 96 9.890 -7.995 -13.381 1.00 53.12 H new ATOM 0 HA THR A 96 7.488 -6.933 -12.307 1.00 15.25 H new ATOM 0 HB THR A 96 7.097 -6.509 -14.816 1.00 62.12 H new ATOM 0 HG1 THR A 96 9.086 -6.718 -16.054 1.00 72.13 H new ATOM 0 HG21 THR A 96 8.756 -4.688 -14.807 1.00 21.42 H new ATOM 0 HG22 THR A 96 7.943 -4.833 -13.231 1.00 21.42 H new ATOM 0 HG23 THR A 96 9.595 -5.461 -13.441 1.00 21.42 H new ATOM 477 N ARG A 97 7.350 -9.818 -13.720 1.00 4.45 N ATOM 478 CA ARG A 97 6.519 -10.976 -13.861 1.00 33.34 C ATOM 479 C ARG A 97 6.854 -11.977 -12.789 1.00 64.02 C ATOM 480 O ARG A 97 7.748 -12.814 -12.948 1.00 40.04 O ATOM 481 CB ARG A 97 6.631 -11.602 -15.240 1.00 4.25 C ATOM 482 CG ARG A 97 6.027 -10.764 -16.343 1.00 4.40 C ATOM 483 CD ARG A 97 6.202 -11.424 -17.694 1.00 20.04 C ATOM 484 NE ARG A 97 5.647 -12.780 -17.737 1.00 12.15 N ATOM 485 CZ ARG A 97 5.018 -13.324 -18.776 1.00 71.23 C ATOM 486 NH1 ARG A 97 4.811 -12.620 -19.886 1.00 53.44 N ATOM 487 NH2 ARG A 97 4.598 -14.576 -18.699 1.00 30.21 N ATOM 0 H ARG A 97 8.335 -9.981 -13.927 1.00 4.45 H new ATOM 0 HA ARG A 97 5.483 -10.658 -13.746 1.00 33.34 H new ATOM 0 HB2 ARG A 97 7.683 -11.777 -15.465 1.00 4.25 H new ATOM 0 HB3 ARG A 97 6.141 -12.576 -15.227 1.00 4.25 H new ATOM 0 HG2 ARG A 97 4.966 -10.610 -16.146 1.00 4.40 H new ATOM 0 HG3 ARG A 97 6.496 -9.780 -16.353 1.00 4.40 H new ATOM 0 HD2 ARG A 97 5.719 -10.814 -18.457 1.00 20.04 H new ATOM 0 HD3 ARG A 97 7.263 -11.462 -17.941 1.00 20.04 H new ATOM 0 HE ARG A 97 5.752 -13.355 -16.901 1.00 12.15 H new ATOM 0 HH11 ARG A 97 5.135 -11.655 -19.946 1.00 53.44 H new ATOM 0 HH12 ARG A 97 4.328 -13.046 -20.677 1.00 53.44 H new ATOM 0 HH21 ARG A 97 4.757 -15.116 -17.848 1.00 30.21 H new ATOM 0 HH22 ARG A 97 4.115 -15.001 -19.490 1.00 30.21 H new ATOM 501 N GLY A 98 6.194 -11.844 -11.685 1.00 33.45 N ATOM 502 CA GLY A 98 6.398 -12.729 -10.589 1.00 33.23 C ATOM 503 C GLY A 98 5.627 -12.273 -9.391 1.00 40.24 C ATOM 504 O GLY A 98 4.418 -12.519 -9.293 1.00 54.21 O ATOM 0 H GLY A 98 5.498 -11.117 -11.519 1.00 33.45 H new ATOM 0 HA2 GLY A 98 6.087 -13.736 -10.866 1.00 33.23 H new ATOM 0 HA3 GLY A 98 7.460 -12.778 -10.347 1.00 33.23 H new ATOM 508 N ARG A 99 6.288 -11.559 -8.526 1.00 54.25 N ATOM 509 CA ARG A 99 5.704 -11.064 -7.307 1.00 73.42 C ATOM 510 C ARG A 99 6.578 -9.955 -6.800 1.00 31.11 C ATOM 511 O ARG A 99 7.787 -9.953 -7.058 1.00 64.22 O ATOM 512 CB ARG A 99 5.629 -12.197 -6.255 1.00 34.13 C ATOM 513 CG ARG A 99 5.045 -11.815 -4.882 1.00 34.20 C ATOM 514 CD ARG A 99 3.606 -11.324 -4.976 1.00 42.35 C ATOM 515 NE ARG A 99 3.031 -11.020 -3.650 1.00 1.34 N ATOM 516 CZ ARG A 99 2.116 -10.054 -3.395 1.00 12.50 C ATOM 517 NH1 ARG A 99 1.715 -9.221 -4.362 1.00 22.14 N ATOM 518 NH2 ARG A 99 1.628 -9.907 -2.162 1.00 41.25 N ATOM 0 H ARG A 99 7.267 -11.298 -8.648 1.00 54.25 H new ATOM 0 HA ARG A 99 4.693 -10.702 -7.491 1.00 73.42 H new ATOM 0 HB2 ARG A 99 5.030 -13.008 -6.668 1.00 34.13 H new ATOM 0 HB3 ARG A 99 6.634 -12.589 -6.102 1.00 34.13 H new ATOM 0 HG2 ARG A 99 5.088 -12.679 -4.219 1.00 34.20 H new ATOM 0 HG3 ARG A 99 5.662 -11.037 -4.432 1.00 34.20 H new ATOM 0 HD2 ARG A 99 3.569 -10.431 -5.599 1.00 42.35 H new ATOM 0 HD3 ARG A 99 2.997 -12.082 -5.469 1.00 42.35 H new ATOM 0 HE ARG A 99 3.349 -11.584 -2.862 1.00 1.34 H new ATOM 0 HH11 ARG A 99 2.099 -9.309 -5.303 1.00 22.14 H new ATOM 0 HH12 ARG A 99 1.025 -8.497 -4.158 1.00 22.14 H new ATOM 0 HH21 ARG A 99 1.944 -10.522 -1.412 1.00 41.25 H new ATOM 0 HH22 ARG A 99 0.939 -9.180 -1.970 1.00 41.25 H new ATOM 532 N ILE A 100 5.981 -8.999 -6.158 1.00 72.31 N ATOM 533 CA ILE A 100 6.723 -7.970 -5.519 1.00 24.11 C ATOM 534 C ILE A 100 7.155 -8.499 -4.161 1.00 43.23 C ATOM 535 O ILE A 100 6.305 -8.993 -3.395 1.00 54.13 O ATOM 536 CB ILE A 100 5.871 -6.701 -5.291 1.00 54.02 C ATOM 537 CG1 ILE A 100 5.281 -6.204 -6.612 1.00 42.10 C ATOM 538 CG2 ILE A 100 6.733 -5.614 -4.651 1.00 54.54 C ATOM 539 CD1 ILE A 100 4.296 -5.065 -6.451 1.00 2.03 C ATOM 0 H ILE A 100 4.969 -8.915 -6.065 1.00 72.31 H new ATOM 0 HA ILE A 100 7.569 -7.701 -6.152 1.00 24.11 H new ATOM 0 HB ILE A 100 5.046 -6.944 -4.622 1.00 54.02 H new ATOM 0 HG12 ILE A 100 6.093 -5.880 -7.263 1.00 42.10 H new ATOM 0 HG13 ILE A 100 4.783 -7.035 -7.112 1.00 42.10 H new ATOM 0 HG21 ILE A 100 6.131 -4.720 -4.491 1.00 54.54 H new ATOM 0 HG22 ILE A 100 7.116 -5.970 -3.695 1.00 54.54 H new ATOM 0 HG23 ILE A 100 7.568 -5.376 -5.310 1.00 54.54 H new ATOM 0 HD11 ILE A 100 3.921 -4.767 -7.430 1.00 2.03 H new ATOM 0 HD12 ILE A 100 3.463 -5.389 -5.827 1.00 2.03 H new ATOM 0 HD13 ILE A 100 4.794 -4.217 -5.980 1.00 2.03 H new ATOM 551 N PRO A 101 8.461 -8.482 -3.869 1.00 13.32 N ATOM 552 CA PRO A 101 8.977 -8.858 -2.564 1.00 71.32 C ATOM 553 C PRO A 101 8.308 -8.060 -1.462 1.00 51.42 C ATOM 554 O PRO A 101 8.262 -6.830 -1.511 1.00 5.14 O ATOM 555 CB PRO A 101 10.462 -8.507 -2.650 1.00 31.02 C ATOM 556 CG PRO A 101 10.778 -8.586 -4.094 1.00 0.04 C ATOM 557 CD PRO A 101 9.542 -8.130 -4.803 1.00 74.04 C ATOM 0 HA PRO A 101 8.796 -9.907 -2.329 1.00 71.32 H new ATOM 0 HB2 PRO A 101 10.658 -7.510 -2.255 1.00 31.02 H new ATOM 0 HB3 PRO A 101 11.069 -9.204 -2.072 1.00 31.02 H new ATOM 0 HG2 PRO A 101 11.629 -7.953 -4.344 1.00 0.04 H new ATOM 0 HG3 PRO A 101 11.042 -9.603 -4.382 1.00 0.04 H new ATOM 0 HD2 PRO A 101 9.566 -7.059 -5.004 1.00 74.04 H new ATOM 0 HD3 PRO A 101 9.422 -8.631 -5.763 1.00 74.04 H new ATOM 565 N ALA A 102 7.779 -8.760 -0.487 1.00 45.34 N ATOM 566 CA ALA A 102 7.123 -8.154 0.659 1.00 13.34 C ATOM 567 C ALA A 102 8.121 -7.313 1.436 1.00 74.12 C ATOM 568 O ALA A 102 7.757 -6.313 2.067 1.00 3.43 O ATOM 569 CB ALA A 102 6.498 -9.215 1.543 1.00 22.52 C ATOM 0 H ALA A 102 7.789 -9.780 -0.462 1.00 45.34 H new ATOM 0 HA ALA A 102 6.321 -7.505 0.307 1.00 13.34 H new ATOM 0 HB1 ALA A 102 6.012 -8.739 2.395 1.00 22.52 H new ATOM 0 HB2 ALA A 102 5.759 -9.776 0.971 1.00 22.52 H new ATOM 0 HB3 ALA A 102 7.273 -9.894 1.900 1.00 22.52 H new ATOM 575 N ASP A 103 9.385 -7.716 1.356 1.00 64.33 N ATOM 576 CA ASP A 103 10.487 -6.957 1.921 1.00 55.20 C ATOM 577 C ASP A 103 10.577 -5.605 1.233 1.00 1.02 C ATOM 578 O ASP A 103 10.737 -4.568 1.885 1.00 74.34 O ATOM 579 CB ASP A 103 11.804 -7.725 1.769 1.00 13.30 C ATOM 580 CG ASP A 103 13.013 -6.911 2.181 1.00 71.13 C ATOM 581 OD1 ASP A 103 13.217 -6.679 3.388 1.00 4.43 O ATOM 582 OD2 ASP A 103 13.792 -6.509 1.300 1.00 20.04 O ATOM 0 H ASP A 103 9.671 -8.580 0.896 1.00 64.33 H new ATOM 0 HA ASP A 103 10.306 -6.805 2.985 1.00 55.20 H new ATOM 0 HB2 ASP A 103 11.761 -8.632 2.371 1.00 13.30 H new ATOM 0 HB3 ASP A 103 11.919 -8.037 0.731 1.00 13.30 H new ATOM 587 N VAL A 104 10.397 -5.618 -0.082 1.00 23.23 N ATOM 588 CA VAL A 104 10.403 -4.396 -0.875 1.00 20.32 C ATOM 589 C VAL A 104 9.182 -3.547 -0.543 1.00 3.23 C ATOM 590 O VAL A 104 9.286 -2.342 -0.393 1.00 33.30 O ATOM 591 CB VAL A 104 10.462 -4.701 -2.405 1.00 51.44 C ATOM 592 CG1 VAL A 104 10.087 -3.481 -3.231 1.00 2.32 C ATOM 593 CG2 VAL A 104 11.858 -5.153 -2.787 1.00 4.32 C ATOM 0 H VAL A 104 10.244 -6.468 -0.625 1.00 23.23 H new ATOM 0 HA VAL A 104 11.303 -3.837 -0.620 1.00 20.32 H new ATOM 0 HB VAL A 104 9.742 -5.493 -2.614 1.00 51.44 H new ATOM 0 HG11 VAL A 104 10.139 -3.729 -4.291 1.00 2.32 H new ATOM 0 HG12 VAL A 104 9.073 -3.170 -2.980 1.00 2.32 H new ATOM 0 HG13 VAL A 104 10.780 -2.668 -3.015 1.00 2.32 H new ATOM 0 HG21 VAL A 104 11.892 -5.364 -3.856 1.00 4.32 H new ATOM 0 HG22 VAL A 104 12.573 -4.365 -2.550 1.00 4.32 H new ATOM 0 HG23 VAL A 104 12.113 -6.055 -2.231 1.00 4.32 H new ATOM 603 N ILE A 105 8.044 -4.195 -0.402 1.00 65.22 N ATOM 604 CA ILE A 105 6.802 -3.518 -0.054 1.00 24.21 C ATOM 605 C ILE A 105 6.938 -2.812 1.299 1.00 44.44 C ATOM 606 O ILE A 105 6.632 -1.623 1.428 1.00 1.41 O ATOM 607 CB ILE A 105 5.614 -4.513 -0.024 1.00 32.44 C ATOM 608 CG1 ILE A 105 5.462 -5.177 -1.396 1.00 24.05 C ATOM 609 CG2 ILE A 105 4.326 -3.803 0.370 1.00 72.12 C ATOM 610 CD1 ILE A 105 4.366 -6.227 -1.479 1.00 13.34 C ATOM 0 H ILE A 105 7.949 -5.203 -0.524 1.00 65.22 H new ATOM 0 HA ILE A 105 6.600 -2.771 -0.821 1.00 24.21 H new ATOM 0 HB ILE A 105 5.817 -5.281 0.723 1.00 32.44 H new ATOM 0 HG12 ILE A 105 5.262 -4.404 -2.138 1.00 24.05 H new ATOM 0 HG13 ILE A 105 6.411 -5.640 -1.667 1.00 24.05 H new ATOM 0 HG21 ILE A 105 3.505 -4.520 0.385 1.00 72.12 H new ATOM 0 HG22 ILE A 105 4.441 -3.363 1.361 1.00 72.12 H new ATOM 0 HG23 ILE A 105 4.108 -3.017 -0.353 1.00 72.12 H new ATOM 0 HD11 ILE A 105 4.334 -6.641 -2.487 1.00 13.34 H new ATOM 0 HD12 ILE A 105 4.572 -7.025 -0.766 1.00 13.34 H new ATOM 0 HD13 ILE A 105 3.405 -5.769 -1.244 1.00 13.34 H new ATOM 622 N ASP A 106 7.477 -3.521 2.278 1.00 24.12 N ATOM 623 CA ASP A 106 7.655 -2.955 3.614 1.00 51.23 C ATOM 624 C ASP A 106 8.669 -1.830 3.572 1.00 64.12 C ATOM 625 O ASP A 106 8.517 -0.816 4.251 1.00 33.35 O ATOM 626 CB ASP A 106 8.082 -4.021 4.625 1.00 10.50 C ATOM 627 CG ASP A 106 8.183 -3.465 6.032 1.00 21.44 C ATOM 628 OD1 ASP A 106 7.141 -3.087 6.606 1.00 2.13 O ATOM 629 OD2 ASP A 106 9.291 -3.436 6.603 1.00 5.05 O ATOM 0 H ASP A 106 7.798 -4.484 2.178 1.00 24.12 H new ATOM 0 HA ASP A 106 6.694 -2.558 3.941 1.00 51.23 H new ATOM 0 HB2 ASP A 106 7.365 -4.842 4.611 1.00 10.50 H new ATOM 0 HB3 ASP A 106 9.046 -4.435 4.329 1.00 10.50 H new ATOM 634 N ALA A 107 9.678 -1.997 2.730 1.00 1.11 N ATOM 635 CA ALA A 107 10.695 -0.982 2.531 1.00 61.21 C ATOM 636 C ALA A 107 10.085 0.262 1.890 1.00 75.04 C ATOM 637 O ALA A 107 10.388 1.378 2.284 1.00 41.54 O ATOM 638 CB ALA A 107 11.825 -1.523 1.676 1.00 50.01 C ATOM 0 H ALA A 107 9.812 -2.838 2.168 1.00 1.11 H new ATOM 0 HA ALA A 107 11.103 -0.705 3.503 1.00 61.21 H new ATOM 0 HB1 ALA A 107 12.579 -0.748 1.537 1.00 50.01 H new ATOM 0 HB2 ALA A 107 12.276 -2.383 2.171 1.00 50.01 H new ATOM 0 HB3 ALA A 107 11.433 -1.827 0.705 1.00 50.01 H new ATOM 644 N TYR A 108 9.206 0.049 0.916 1.00 3.22 N ATOM 645 CA TYR A 108 8.489 1.126 0.230 1.00 23.03 C ATOM 646 C TYR A 108 7.645 1.910 1.216 1.00 11.10 C ATOM 647 O TYR A 108 7.550 3.135 1.135 1.00 25.34 O ATOM 648 CB TYR A 108 7.604 0.540 -0.896 1.00 72.41 C ATOM 649 CG TYR A 108 6.711 1.547 -1.622 1.00 25.04 C ATOM 650 CD1 TYR A 108 7.191 2.294 -2.681 1.00 11.35 C ATOM 651 CD2 TYR A 108 5.381 1.730 -1.247 1.00 25.32 C ATOM 652 CE1 TYR A 108 6.382 3.195 -3.351 1.00 2.32 C ATOM 653 CE2 TYR A 108 4.569 2.629 -1.908 1.00 72.31 C ATOM 654 CZ TYR A 108 5.074 3.359 -2.959 1.00 2.50 C ATOM 655 OH TYR A 108 4.264 4.253 -3.625 1.00 72.44 O ATOM 0 H TYR A 108 8.967 -0.882 0.576 1.00 3.22 H new ATOM 0 HA TYR A 108 9.216 1.805 -0.215 1.00 23.03 H new ATOM 0 HB2 TYR A 108 8.251 0.059 -1.630 1.00 72.41 H new ATOM 0 HB3 TYR A 108 6.972 -0.239 -0.469 1.00 72.41 H new ATOM 0 HD1 TYR A 108 8.218 2.172 -2.992 1.00 11.35 H new ATOM 0 HD2 TYR A 108 4.979 1.158 -0.424 1.00 25.32 H new ATOM 0 HE1 TYR A 108 6.776 3.767 -4.178 1.00 2.32 H new ATOM 0 HE2 TYR A 108 3.542 2.759 -1.602 1.00 72.31 H new ATOM 0 HH TYR A 108 3.326 4.061 -3.418 1.00 72.44 H new ATOM 665 N HIS A 109 7.037 1.200 2.140 1.00 41.35 N ATOM 666 CA HIS A 109 6.212 1.810 3.166 1.00 50.05 C ATOM 667 C HIS A 109 7.039 2.456 4.278 1.00 40.12 C ATOM 668 O HIS A 109 6.588 3.398 4.911 1.00 10.43 O ATOM 669 CB HIS A 109 5.195 0.805 3.733 1.00 65.42 C ATOM 670 CG HIS A 109 4.038 0.514 2.811 1.00 71.35 C ATOM 671 ND1 HIS A 109 2.728 0.802 3.116 1.00 44.32 N ATOM 672 CD2 HIS A 109 4.013 -0.058 1.580 1.00 14.35 C ATOM 673 CE1 HIS A 109 1.967 0.413 2.094 1.00 5.12 C ATOM 674 NE2 HIS A 109 2.699 -0.118 1.128 1.00 30.14 N ATOM 0 H HIS A 109 7.099 0.184 2.204 1.00 41.35 H new ATOM 0 HA HIS A 109 5.657 2.616 2.685 1.00 50.05 H new ATOM 0 HB2 HIS A 109 5.710 -0.129 3.958 1.00 65.42 H new ATOM 0 HB3 HIS A 109 4.807 1.190 4.676 1.00 65.42 H new ATOM 0 HD2 HIS A 109 4.877 -0.411 1.037 1.00 14.35 H new ATOM 0 HE1 HIS A 109 0.893 0.517 2.059 1.00 5.12 H new ATOM 0 HE2 HIS A 109 2.369 -0.493 0.239 1.00 30.14 H new ATOM 682 N ALA A 110 8.237 1.963 4.506 1.00 2.35 N ATOM 683 CA ALA A 110 9.088 2.519 5.552 1.00 1.41 C ATOM 684 C ALA A 110 9.878 3.734 5.058 1.00 42.20 C ATOM 685 O ALA A 110 10.075 4.702 5.794 1.00 35.55 O ATOM 686 CB ALA A 110 10.037 1.457 6.089 1.00 34.01 C ATOM 0 H ALA A 110 8.647 1.185 3.990 1.00 2.35 H new ATOM 0 HA ALA A 110 8.435 2.854 6.358 1.00 1.41 H new ATOM 0 HB1 ALA A 110 10.664 1.890 6.868 1.00 34.01 H new ATOM 0 HB2 ALA A 110 9.461 0.630 6.504 1.00 34.01 H new ATOM 0 HB3 ALA A 110 10.667 1.089 5.279 1.00 34.01 H new ATOM 692 N ALA A 111 10.315 3.684 3.816 1.00 12.10 N ATOM 693 CA ALA A 111 11.099 4.756 3.236 1.00 14.25 C ATOM 694 C ALA A 111 10.215 5.912 2.812 1.00 11.04 C ATOM 695 O ALA A 111 9.274 5.741 2.017 1.00 20.33 O ATOM 696 CB ALA A 111 11.917 4.251 2.054 1.00 22.23 C ATOM 0 H ALA A 111 10.138 2.904 3.183 1.00 12.10 H new ATOM 0 HA ALA A 111 11.785 5.117 4.002 1.00 14.25 H new ATOM 0 HB1 ALA A 111 12.497 5.073 1.635 1.00 22.23 H new ATOM 0 HB2 ALA A 111 12.593 3.464 2.389 1.00 22.23 H new ATOM 0 HB3 ALA A 111 11.247 3.854 1.291 1.00 22.23 H new ATOM 702 N ASP A 112 10.509 7.073 3.332 1.00 31.41 N ATOM 703 CA ASP A 112 9.760 8.273 3.008 1.00 10.54 C ATOM 704 C ASP A 112 10.290 8.890 1.734 1.00 3.03 C ATOM 705 O ASP A 112 9.646 8.746 0.677 1.00 62.44 O ATOM 706 CB ASP A 112 9.810 9.292 4.149 1.00 45.22 C ATOM 707 CG ASP A 112 9.060 10.570 3.810 1.00 12.13 C ATOM 708 OD1 ASP A 112 9.701 11.628 3.625 1.00 70.45 O ATOM 709 OD2 ASP A 112 7.813 10.533 3.712 1.00 71.21 O ATOM 710 OXT ASP A 112 11.392 9.486 1.763 1.00 35.27 O ATOM 0 H ASP A 112 11.272 7.221 3.992 1.00 31.41 H new ATOM 0 HA ASP A 112 8.718 7.987 2.862 1.00 10.54 H new ATOM 0 HB2 ASP A 112 9.382 8.849 5.048 1.00 45.22 H new ATOM 0 HB3 ASP A 112 10.849 9.531 4.375 1.00 45.22 H new TER 715 ASP A 112