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 95 SER OG : rot 180:sc= -0.0734 USER MOD Set 1.2: A 96 THR OG1 : rot -102:sc= 0.117 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 -77:sc= 0.862 USER MOD Single : A 79 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.58) USER MOD Single : A 80 SER OG : rot -80:sc= 1.35 USER MOD Single : A 90 ASN : amide:sc= 1.07 K(o=1.1,f=-0.0043) USER MOD Single : A 92 HIS : no HD1:sc= -0.0751 X(o=-0.075,f=-0.062) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -1.67 K(o=-1.7,f=0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 -20.035 1.484 -7.906 1.00 11.00 N ATOM 2 CA MET A 65 -18.726 0.875 -8.201 1.00 43.05 C ATOM 3 C MET A 65 -17.971 0.694 -6.902 1.00 25.20 C ATOM 4 O MET A 65 -17.688 -0.422 -6.485 1.00 31.22 O ATOM 5 CB MET A 65 -17.892 1.757 -9.158 1.00 51.21 C ATOM 6 CG MET A 65 -18.581 2.101 -10.465 1.00 54.34 C ATOM 7 SD MET A 65 -17.606 3.215 -11.498 1.00 24.13 S ATOM 8 CE MET A 65 -18.738 3.437 -12.874 1.00 2.21 C ATOM 0 HA MET A 65 -18.893 -0.085 -8.689 1.00 43.05 H new ATOM 0 HB2 MET A 65 -17.634 2.683 -8.644 1.00 51.21 H new ATOM 0 HB3 MET A 65 -16.956 1.244 -9.380 1.00 51.21 H new ATOM 0 HG2 MET A 65 -18.781 1.183 -11.017 1.00 54.34 H new ATOM 0 HG3 MET A 65 -19.546 2.562 -10.252 1.00 54.34 H new ATOM 0 HE1 MET A 65 -18.289 4.103 -13.611 1.00 2.21 H new ATOM 0 HE2 MET A 65 -18.943 2.471 -13.336 1.00 2.21 H new ATOM 0 HE3 MET A 65 -19.670 3.871 -12.512 1.00 2.21 H new ATOM 18 N SER A 66 -17.650 1.788 -6.267 1.00 41.44 N ATOM 19 CA SER A 66 -16.972 1.762 -5.001 1.00 72.30 C ATOM 20 C SER A 66 -17.707 2.641 -3.996 1.00 64.23 C ATOM 21 O SER A 66 -17.918 2.252 -2.825 1.00 62.33 O ATOM 22 CB SER A 66 -15.527 2.213 -5.201 1.00 3.13 C ATOM 23 OG SER A 66 -15.467 3.381 -6.032 1.00 74.32 O ATOM 0 H SER A 66 -17.852 2.725 -6.615 1.00 41.44 H new ATOM 0 HA SER A 66 -16.963 0.749 -4.599 1.00 72.30 H new ATOM 0 HB2 SER A 66 -15.071 2.426 -4.234 1.00 3.13 H new ATOM 0 HB3 SER A 66 -14.950 1.408 -5.656 1.00 3.13 H new ATOM 0 HG SER A 66 -14.533 3.654 -6.146 1.00 74.32 H new ATOM 29 N GLY A 67 -18.110 3.810 -4.461 1.00 44.14 N ATOM 30 CA GLY A 67 -18.820 4.729 -3.636 1.00 12.24 C ATOM 31 C GLY A 67 -17.892 5.417 -2.686 1.00 12.12 C ATOM 32 O GLY A 67 -16.684 5.514 -2.939 1.00 23.34 O ATOM 0 H GLY A 67 -17.949 4.133 -5.415 1.00 44.14 H new ATOM 0 HA2 GLY A 67 -19.324 5.468 -4.258 1.00 12.24 H new ATOM 0 HA3 GLY A 67 -19.593 4.201 -3.078 1.00 12.24 H new ATOM 36 N SER A 68 -18.418 5.878 -1.613 1.00 60.14 N ATOM 37 CA SER A 68 -17.622 6.508 -0.623 1.00 34.20 C ATOM 38 C SER A 68 -17.751 5.738 0.672 1.00 0.13 C ATOM 39 O SER A 68 -18.812 5.146 0.938 1.00 52.25 O ATOM 40 CB SER A 68 -18.036 7.993 -0.470 1.00 34.01 C ATOM 41 OG SER A 68 -19.447 8.142 -0.261 1.00 14.21 O ATOM 0 H SER A 68 -19.413 5.830 -1.394 1.00 60.14 H new ATOM 0 HA SER A 68 -16.573 6.502 -0.918 1.00 34.20 H new ATOM 0 HB2 SER A 68 -17.497 8.434 0.369 1.00 34.01 H new ATOM 0 HB3 SER A 68 -17.742 8.544 -1.363 1.00 34.01 H new ATOM 0 HG SER A 68 -19.918 8.028 -1.113 1.00 14.21 H new ATOM 47 N GLY A 69 -16.684 5.665 1.426 1.00 12.25 N ATOM 48 CA GLY A 69 -16.751 5.045 2.719 1.00 34.11 C ATOM 49 C GLY A 69 -17.397 6.016 3.650 1.00 74.54 C ATOM 50 O GLY A 69 -18.244 5.651 4.463 1.00 0.42 O ATOM 0 H GLY A 69 -15.766 6.025 1.167 1.00 12.25 H new ATOM 0 HA2 GLY A 69 -17.325 4.120 2.671 1.00 34.11 H new ATOM 0 HA3 GLY A 69 -15.753 4.783 3.071 1.00 34.11 H new ATOM 54 N ARG A 70 -16.967 7.265 3.502 1.00 2.53 N ATOM 55 CA ARG A 70 -17.533 8.441 4.154 1.00 33.42 C ATOM 56 C ARG A 70 -17.554 8.337 5.682 1.00 22.25 C ATOM 57 O ARG A 70 -18.468 7.763 6.281 1.00 3.31 O ATOM 58 CB ARG A 70 -18.909 8.742 3.569 1.00 45.53 C ATOM 59 CG ARG A 70 -19.500 10.077 3.965 1.00 35.25 C ATOM 60 CD ARG A 70 -20.760 10.347 3.168 1.00 73.33 C ATOM 61 NE ARG A 70 -20.516 10.189 1.716 1.00 3.21 N ATOM 62 CZ ARG A 70 -20.759 11.101 0.772 1.00 4.55 C ATOM 63 NH1 ARG A 70 -21.243 12.299 1.089 1.00 21.44 N ATOM 64 NH2 ARG A 70 -20.494 10.806 -0.491 1.00 72.43 N ATOM 0 H ARG A 70 -16.179 7.495 2.897 1.00 2.53 H new ATOM 0 HA ARG A 70 -16.875 9.285 3.946 1.00 33.42 H new ATOM 0 HB2 ARG A 70 -18.841 8.701 2.482 1.00 45.53 H new ATOM 0 HB3 ARG A 70 -19.596 7.953 3.875 1.00 45.53 H new ATOM 0 HG2 ARG A 70 -19.727 10.081 5.031 1.00 35.25 H new ATOM 0 HG3 ARG A 70 -18.774 10.871 3.791 1.00 35.25 H new ATOM 0 HD2 ARG A 70 -21.548 9.663 3.484 1.00 73.33 H new ATOM 0 HD3 ARG A 70 -21.114 11.357 3.373 1.00 73.33 H new ATOM 0 HE ARG A 70 -20.125 9.299 1.408 1.00 3.21 H new ATOM 0 HH11 ARG A 70 -21.433 12.531 2.064 1.00 21.44 H new ATOM 0 HH12 ARG A 70 -21.424 12.986 0.357 1.00 21.44 H new ATOM 0 HH21 ARG A 70 -20.110 9.892 -0.731 1.00 72.43 H new ATOM 0 HH22 ARG A 70 -20.674 11.492 -1.224 1.00 72.43 H new ATOM 78 N GLY A 71 -16.525 8.854 6.283 1.00 4.34 N ATOM 79 CA GLY A 71 -16.390 8.836 7.704 1.00 43.22 C ATOM 80 C GLY A 71 -14.960 8.595 8.059 1.00 44.33 C ATOM 81 O GLY A 71 -14.195 9.531 8.257 1.00 21.33 O ATOM 0 H GLY A 71 -15.750 9.303 5.795 1.00 4.34 H new ATOM 0 HA2 GLY A 71 -16.727 9.783 8.125 1.00 43.22 H new ATOM 0 HA3 GLY A 71 -17.020 8.055 8.131 1.00 43.22 H new ATOM 85 N ARG A 72 -14.578 7.342 8.056 1.00 42.04 N ATOM 86 CA ARG A 72 -13.216 6.957 8.347 1.00 41.24 C ATOM 87 C ARG A 72 -12.355 7.215 7.123 1.00 75.04 C ATOM 88 O ARG A 72 -11.184 7.603 7.228 1.00 61.41 O ATOM 89 CB ARG A 72 -13.141 5.473 8.728 1.00 43.40 C ATOM 90 CG ARG A 72 -13.925 5.100 9.977 1.00 54.44 C ATOM 91 CD ARG A 72 -13.850 3.602 10.258 1.00 22.21 C ATOM 92 NE ARG A 72 -12.466 3.137 10.468 1.00 45.51 N ATOM 93 CZ ARG A 72 -12.093 1.865 10.704 1.00 24.24 C ATOM 94 NH1 ARG A 72 -12.994 0.895 10.757 1.00 4.35 N ATOM 95 NH2 ARG A 72 -10.815 1.580 10.880 1.00 24.20 N ATOM 0 H ARG A 72 -15.200 6.560 7.852 1.00 42.04 H new ATOM 0 HA ARG A 72 -12.853 7.546 9.189 1.00 41.24 H new ATOM 0 HB2 ARG A 72 -13.509 4.878 7.892 1.00 43.40 H new ATOM 0 HB3 ARG A 72 -12.096 5.202 8.876 1.00 43.40 H new ATOM 0 HG2 ARG A 72 -13.534 5.652 10.832 1.00 54.44 H new ATOM 0 HG3 ARG A 72 -14.967 5.397 9.856 1.00 54.44 H new ATOM 0 HD2 ARG A 72 -14.446 3.371 11.141 1.00 22.21 H new ATOM 0 HD3 ARG A 72 -14.291 3.056 9.424 1.00 22.21 H new ATOM 0 HE ARG A 72 -11.728 3.840 10.431 1.00 45.51 H new ATOM 0 HH11 ARG A 72 -13.982 1.108 10.618 1.00 4.35 H new ATOM 0 HH12 ARG A 72 -12.700 -0.065 10.936 1.00 4.35 H new ATOM 0 HH21 ARG A 72 -10.116 2.322 10.837 1.00 24.20 H new ATOM 0 HH22 ARG A 72 -10.527 0.618 11.059 1.00 24.20 H new ATOM 109 N GLY A 73 -12.945 7.022 5.985 1.00 62.34 N ATOM 110 CA GLY A 73 -12.277 7.194 4.738 1.00 4.33 C ATOM 111 C GLY A 73 -12.801 6.178 3.782 1.00 1.41 C ATOM 112 O GLY A 73 -13.989 5.857 3.834 1.00 22.53 O ATOM 0 H GLY A 73 -13.920 6.736 5.898 1.00 62.34 H new ATOM 0 HA2 GLY A 73 -12.445 8.200 4.353 1.00 4.33 H new ATOM 0 HA3 GLY A 73 -11.201 7.077 4.865 1.00 4.33 H new ATOM 116 N ALA A 74 -11.949 5.644 2.960 1.00 41.24 N ATOM 117 CA ALA A 74 -12.333 4.624 2.024 1.00 71.14 C ATOM 118 C ALA A 74 -11.222 3.622 1.911 1.00 75.01 C ATOM 119 O ALA A 74 -10.038 3.982 2.010 1.00 3.21 O ATOM 120 CB ALA A 74 -12.654 5.223 0.662 1.00 61.30 C ATOM 0 H ALA A 74 -10.963 5.903 2.917 1.00 41.24 H new ATOM 0 HA ALA A 74 -13.235 4.131 2.385 1.00 71.14 H new ATOM 0 HB1 ALA A 74 -12.941 4.428 -0.026 1.00 61.30 H new ATOM 0 HB2 ALA A 74 -13.476 5.932 0.761 1.00 61.30 H new ATOM 0 HB3 ALA A 74 -11.775 5.738 0.275 1.00 61.30 H new ATOM 126 N ILE A 75 -11.586 2.383 1.752 1.00 2.04 N ATOM 127 CA ILE A 75 -10.629 1.322 1.605 1.00 12.15 C ATOM 128 C ILE A 75 -10.256 1.253 0.143 1.00 35.03 C ATOM 129 O ILE A 75 -11.103 0.964 -0.721 1.00 5.30 O ATOM 130 CB ILE A 75 -11.228 -0.024 2.038 1.00 31.45 C ATOM 131 CG1 ILE A 75 -11.821 0.092 3.450 1.00 41.31 C ATOM 132 CG2 ILE A 75 -10.164 -1.129 1.978 1.00 11.05 C ATOM 133 CD1 ILE A 75 -12.615 -1.115 3.893 1.00 2.01 C ATOM 0 H ILE A 75 -12.559 2.077 1.720 1.00 2.04 H new ATOM 0 HA ILE A 75 -9.759 1.519 2.232 1.00 12.15 H new ATOM 0 HB ILE A 75 -12.030 -0.291 1.350 1.00 31.45 H new ATOM 0 HG12 ILE A 75 -11.010 0.259 4.159 1.00 41.31 H new ATOM 0 HG13 ILE A 75 -12.465 0.970 3.490 1.00 41.31 H new ATOM 0 HG21 ILE A 75 -10.605 -2.076 2.288 1.00 11.05 H new ATOM 0 HG22 ILE A 75 -9.790 -1.219 0.958 1.00 11.05 H new ATOM 0 HG23 ILE A 75 -9.340 -0.877 2.645 1.00 11.05 H new ATOM 0 HD11 ILE A 75 -12.997 -0.949 4.900 1.00 2.01 H new ATOM 0 HD12 ILE A 75 -13.449 -1.273 3.209 1.00 2.01 H new ATOM 0 HD13 ILE A 75 -11.972 -1.995 3.889 1.00 2.01 H new ATOM 145 N ASP A 76 -9.036 1.514 -0.142 1.00 75.11 N ATOM 146 CA ASP A 76 -8.593 1.600 -1.514 1.00 11.13 C ATOM 147 C ASP A 76 -7.638 0.439 -1.839 1.00 12.24 C ATOM 148 O ASP A 76 -7.530 -0.517 -1.061 1.00 65.22 O ATOM 149 CB ASP A 76 -7.963 2.983 -1.777 1.00 42.14 C ATOM 150 CG ASP A 76 -7.784 3.281 -3.247 1.00 53.31 C ATOM 151 OD1 ASP A 76 -6.677 3.120 -3.763 1.00 22.13 O ATOM 152 OD2 ASP A 76 -8.761 3.654 -3.913 1.00 53.13 O ATOM 0 H ASP A 76 -8.306 1.676 0.552 1.00 75.11 H new ATOM 0 HA ASP A 76 -9.447 1.503 -2.185 1.00 11.13 H new ATOM 0 HB2 ASP A 76 -8.591 3.753 -1.330 1.00 42.14 H new ATOM 0 HB3 ASP A 76 -6.994 3.035 -1.281 1.00 42.14 H new ATOM 157 N ARG A 77 -6.955 0.528 -2.945 1.00 11.42 N ATOM 158 CA ARG A 77 -6.132 -0.522 -3.462 1.00 24.10 C ATOM 159 C ARG A 77 -4.705 -0.347 -3.058 1.00 35.45 C ATOM 160 O ARG A 77 -4.361 0.508 -2.232 1.00 50.20 O ATOM 161 CB ARG A 77 -6.227 -0.520 -4.975 1.00 1.25 C ATOM 162 CG ARG A 77 -7.589 -0.841 -5.457 1.00 3.22 C ATOM 163 CD ARG A 77 -7.725 -0.626 -6.951 1.00 63.51 C ATOM 164 NE ARG A 77 -9.124 -0.406 -7.336 1.00 12.22 N ATOM 165 CZ ARG A 77 -9.698 -0.827 -8.466 1.00 62.10 C ATOM 166 NH1 ARG A 77 -9.078 -1.698 -9.261 1.00 62.14 N ATOM 167 NH2 ARG A 77 -10.911 -0.406 -8.772 1.00 13.41 N ATOM 0 H ARG A 77 -6.958 1.364 -3.530 1.00 11.42 H new ATOM 0 HA ARG A 77 -6.485 -1.469 -3.055 1.00 24.10 H new ATOM 0 HB2 ARG A 77 -5.932 0.459 -5.353 1.00 1.25 H new ATOM 0 HB3 ARG A 77 -5.521 -1.244 -5.381 1.00 1.25 H new ATOM 0 HG2 ARG A 77 -7.824 -1.878 -5.217 1.00 3.22 H new ATOM 0 HG3 ARG A 77 -8.315 -0.220 -4.933 1.00 3.22 H new ATOM 0 HD2 ARG A 77 -7.124 0.232 -7.253 1.00 63.51 H new ATOM 0 HD3 ARG A 77 -7.332 -1.493 -7.482 1.00 63.51 H new ATOM 0 HE ARG A 77 -9.710 0.114 -6.683 1.00 12.22 H new ATOM 0 HH11 ARG A 77 -8.155 -2.051 -9.009 1.00 62.14 H new ATOM 0 HH12 ARG A 77 -9.527 -2.012 -10.121 1.00 62.14 H new ATOM 0 HH21 ARG A 77 -11.401 0.235 -8.148 1.00 13.41 H new ATOM 0 HH22 ARG A 77 -11.358 -0.721 -9.633 1.00 13.41 H new ATOM 181 N GLU A 78 -3.895 -1.147 -3.643 1.00 22.33 N ATOM 182 CA GLU A 78 -2.515 -1.155 -3.419 1.00 45.11 C ATOM 183 C GLU A 78 -1.838 -0.662 -4.682 1.00 12.13 C ATOM 184 O GLU A 78 -2.186 -1.094 -5.789 1.00 13.24 O ATOM 185 CB GLU A 78 -2.119 -2.579 -3.132 1.00 41.43 C ATOM 186 CG GLU A 78 -0.641 -2.777 -2.826 1.00 51.15 C ATOM 187 CD GLU A 78 -0.292 -4.215 -2.581 1.00 13.43 C ATOM 188 OE1 GLU A 78 -0.260 -4.638 -1.416 1.00 70.54 O ATOM 189 OE2 GLU A 78 -0.070 -4.965 -3.554 1.00 71.13 O ATOM 0 H GLU A 78 -4.199 -1.844 -4.322 1.00 22.33 H new ATOM 0 HA GLU A 78 -2.227 -0.516 -2.584 1.00 45.11 H new ATOM 0 HB2 GLU A 78 -2.703 -2.941 -2.286 1.00 41.43 H new ATOM 0 HB3 GLU A 78 -2.385 -3.196 -3.990 1.00 41.43 H new ATOM 0 HG2 GLU A 78 -0.047 -2.399 -3.658 1.00 51.15 H new ATOM 0 HG3 GLU A 78 -0.373 -2.187 -1.950 1.00 51.15 H new ATOM 196 N GLN A 79 -0.907 0.243 -4.547 1.00 52.30 N ATOM 197 CA GLN A 79 -0.191 0.764 -5.705 1.00 63.01 C ATOM 198 C GLN A 79 1.035 -0.100 -5.997 1.00 20.34 C ATOM 199 O GLN A 79 2.168 0.381 -6.074 1.00 73.21 O ATOM 200 CB GLN A 79 0.200 2.214 -5.488 1.00 4.32 C ATOM 201 CG GLN A 79 -0.993 3.146 -5.259 1.00 51.11 C ATOM 202 CD GLN A 79 -1.976 3.153 -6.425 1.00 5.22 C ATOM 203 OE1 GLN A 79 -1.597 2.966 -7.589 1.00 54.02 O ATOM 204 NE2 GLN A 79 -3.234 3.347 -6.133 1.00 64.24 N ATOM 0 H GLN A 79 -0.619 0.641 -3.653 1.00 52.30 H new ATOM 0 HA GLN A 79 -0.851 0.726 -6.571 1.00 63.01 H new ATOM 0 HB2 GLN A 79 0.868 2.276 -4.629 1.00 4.32 H new ATOM 0 HB3 GLN A 79 0.761 2.563 -6.355 1.00 4.32 H new ATOM 0 HG2 GLN A 79 -1.516 2.842 -4.352 1.00 51.11 H new ATOM 0 HG3 GLN A 79 -0.628 4.160 -5.092 1.00 51.11 H new ATOM 0 HE21 GLN A 79 -3.515 3.498 -5.164 1.00 64.24 H new ATOM 0 HE22 GLN A 79 -3.935 3.347 -6.874 1.00 64.24 H new ATOM 213 N SER A 80 0.763 -1.365 -6.180 1.00 5.13 N ATOM 214 CA SER A 80 1.733 -2.427 -6.400 1.00 23.41 C ATOM 215 C SER A 80 2.726 -2.091 -7.531 1.00 4.22 C ATOM 216 O SER A 80 3.941 -2.291 -7.383 1.00 51.03 O ATOM 217 CB SER A 80 0.952 -3.679 -6.744 1.00 60.12 C ATOM 218 OG SER A 80 -0.178 -3.800 -5.890 1.00 13.24 O ATOM 0 H SER A 80 -0.196 -1.711 -6.181 1.00 5.13 H new ATOM 0 HA SER A 80 2.332 -2.562 -5.499 1.00 23.41 H new ATOM 0 HB2 SER A 80 0.629 -3.641 -7.784 1.00 60.12 H new ATOM 0 HB3 SER A 80 1.591 -4.556 -6.641 1.00 60.12 H new ATOM 0 HG SER A 80 0.103 -4.167 -5.026 1.00 13.24 H new ATOM 224 N ALA A 81 2.203 -1.579 -8.642 1.00 4.44 N ATOM 225 CA ALA A 81 3.016 -1.182 -9.789 1.00 22.14 C ATOM 226 C ALA A 81 4.074 -0.155 -9.386 1.00 10.43 C ATOM 227 O ALA A 81 5.256 -0.317 -9.689 1.00 44.11 O ATOM 228 CB ALA A 81 2.129 -0.620 -10.885 1.00 72.02 C ATOM 0 H ALA A 81 1.203 -1.427 -8.773 1.00 4.44 H new ATOM 0 HA ALA A 81 3.531 -2.066 -10.164 1.00 22.14 H new ATOM 0 HB1 ALA A 81 2.744 -0.327 -11.736 1.00 72.02 H new ATOM 0 HB2 ALA A 81 1.413 -1.380 -11.199 1.00 72.02 H new ATOM 0 HB3 ALA A 81 1.592 0.251 -10.508 1.00 72.02 H new ATOM 234 N ALA A 82 3.649 0.852 -8.631 1.00 13.14 N ATOM 235 CA ALA A 82 4.528 1.930 -8.193 1.00 33.14 C ATOM 236 C ALA A 82 5.615 1.395 -7.271 1.00 43.22 C ATOM 237 O ALA A 82 6.749 1.863 -7.297 1.00 4.44 O ATOM 238 CB ALA A 82 3.727 3.020 -7.495 1.00 33.21 C ATOM 0 H ALA A 82 2.687 0.944 -8.306 1.00 13.14 H new ATOM 0 HA ALA A 82 5.006 2.361 -9.073 1.00 33.14 H new ATOM 0 HB1 ALA A 82 4.399 3.817 -7.175 1.00 33.21 H new ATOM 0 HB2 ALA A 82 2.986 3.425 -8.184 1.00 33.21 H new ATOM 0 HB3 ALA A 82 3.222 2.600 -6.625 1.00 33.21 H new ATOM 244 N ILE A 83 5.264 0.385 -6.490 1.00 4.14 N ATOM 245 CA ILE A 83 6.206 -0.266 -5.590 1.00 53.42 C ATOM 246 C ILE A 83 7.321 -0.937 -6.409 1.00 1.43 C ATOM 247 O ILE A 83 8.498 -0.859 -6.057 1.00 31.31 O ATOM 248 CB ILE A 83 5.503 -1.318 -4.676 1.00 61.24 C ATOM 249 CG1 ILE A 83 4.375 -0.649 -3.867 1.00 31.24 C ATOM 250 CG2 ILE A 83 6.511 -1.982 -3.737 1.00 1.15 C ATOM 251 CD1 ILE A 83 3.598 -1.594 -2.967 1.00 11.24 C ATOM 0 H ILE A 83 4.322 -0.006 -6.461 1.00 4.14 H new ATOM 0 HA ILE A 83 6.634 0.497 -4.940 1.00 53.42 H new ATOM 0 HB ILE A 83 5.070 -2.091 -5.311 1.00 61.24 H new ATOM 0 HG12 ILE A 83 4.805 0.144 -3.255 1.00 31.24 H new ATOM 0 HG13 ILE A 83 3.680 -0.175 -4.560 1.00 31.24 H new ATOM 0 HG21 ILE A 83 5.998 -2.711 -3.110 1.00 1.15 H new ATOM 0 HG22 ILE A 83 7.279 -2.485 -4.325 1.00 1.15 H new ATOM 0 HG23 ILE A 83 6.975 -1.224 -3.106 1.00 1.15 H new ATOM 0 HD11 ILE A 83 2.825 -1.038 -2.436 1.00 11.24 H new ATOM 0 HD12 ILE A 83 3.134 -2.373 -3.572 1.00 11.24 H new ATOM 0 HD13 ILE A 83 4.276 -2.050 -2.246 1.00 11.24 H new ATOM 263 N ARG A 84 6.945 -1.550 -7.537 1.00 63.20 N ATOM 264 CA ARG A 84 7.929 -2.199 -8.411 1.00 74.41 C ATOM 265 C ARG A 84 8.801 -1.155 -9.071 1.00 32.44 C ATOM 266 O ARG A 84 10.007 -1.350 -9.237 1.00 71.54 O ATOM 267 CB ARG A 84 7.281 -3.036 -9.511 1.00 62.02 C ATOM 268 CG ARG A 84 6.325 -4.099 -9.041 1.00 1.11 C ATOM 269 CD ARG A 84 5.925 -4.991 -10.201 1.00 42.55 C ATOM 270 NE ARG A 84 4.812 -5.873 -9.870 1.00 54.54 N ATOM 271 CZ ARG A 84 4.775 -7.200 -10.034 1.00 54.02 C ATOM 272 NH1 ARG A 84 5.843 -7.879 -10.428 1.00 51.34 N ATOM 273 NH2 ARG A 84 3.656 -7.843 -9.780 1.00 15.21 N ATOM 0 H ARG A 84 5.980 -1.610 -7.863 1.00 63.20 H new ATOM 0 HA ARG A 84 8.516 -2.861 -7.775 1.00 74.41 H new ATOM 0 HB2 ARG A 84 6.748 -2.366 -10.186 1.00 62.02 H new ATOM 0 HB3 ARG A 84 8.070 -3.513 -10.092 1.00 62.02 H new ATOM 0 HG2 ARG A 84 6.790 -4.696 -8.257 1.00 1.11 H new ATOM 0 HG3 ARG A 84 5.439 -3.636 -8.606 1.00 1.11 H new ATOM 0 HD2 ARG A 84 5.651 -4.371 -11.054 1.00 42.55 H new ATOM 0 HD3 ARG A 84 6.782 -5.592 -10.505 1.00 42.55 H new ATOM 0 HE ARG A 84 3.980 -5.435 -9.475 1.00 54.54 H new ATOM 0 HH11 ARG A 84 6.719 -7.390 -10.613 1.00 51.34 H new ATOM 0 HH12 ARG A 84 5.789 -8.891 -10.546 1.00 51.34 H new ATOM 0 HH21 ARG A 84 2.833 -7.330 -9.463 1.00 15.21 H new ATOM 0 HH22 ARG A 84 3.611 -8.855 -9.900 1.00 15.21 H new ATOM 287 N GLU A 85 8.190 -0.044 -9.444 1.00 43.34 N ATOM 288 CA GLU A 85 8.911 1.051 -10.080 1.00 40.54 C ATOM 289 C GLU A 85 9.931 1.629 -9.118 1.00 40.30 C ATOM 290 O GLU A 85 11.075 1.863 -9.489 1.00 41.22 O ATOM 291 CB GLU A 85 7.961 2.144 -10.571 1.00 12.10 C ATOM 292 CG GLU A 85 6.885 1.646 -11.521 1.00 64.10 C ATOM 293 CD GLU A 85 7.441 0.839 -12.666 1.00 1.10 C ATOM 294 OE1 GLU A 85 8.082 1.409 -13.562 1.00 1.30 O ATOM 295 OE2 GLU A 85 7.222 -0.391 -12.716 1.00 35.31 O ATOM 0 H GLU A 85 7.192 0.126 -9.318 1.00 43.34 H new ATOM 0 HA GLU A 85 9.427 0.650 -10.952 1.00 40.54 H new ATOM 0 HB2 GLU A 85 7.483 2.610 -9.709 1.00 12.10 H new ATOM 0 HB3 GLU A 85 8.542 2.919 -11.071 1.00 12.10 H new ATOM 0 HG2 GLU A 85 6.172 1.037 -10.966 1.00 64.10 H new ATOM 0 HG3 GLU A 85 6.335 2.499 -11.918 1.00 64.10 H new ATOM 302 N TRP A 86 9.509 1.821 -7.878 1.00 55.03 N ATOM 303 CA TRP A 86 10.369 2.289 -6.796 1.00 54.21 C ATOM 304 C TRP A 86 11.499 1.286 -6.549 1.00 2.31 C ATOM 305 O TRP A 86 12.664 1.669 -6.376 1.00 2.14 O ATOM 306 CB TRP A 86 9.522 2.483 -5.524 1.00 55.11 C ATOM 307 CG TRP A 86 10.308 2.790 -4.279 1.00 4.41 C ATOM 308 CD1 TRP A 86 10.708 4.010 -3.837 1.00 22.12 C ATOM 309 CD2 TRP A 86 10.775 1.840 -3.312 1.00 45.13 C ATOM 310 NE1 TRP A 86 11.410 3.873 -2.665 1.00 62.10 N ATOM 311 CE2 TRP A 86 11.459 2.554 -2.320 1.00 33.24 C ATOM 312 CE3 TRP A 86 10.681 0.455 -3.201 1.00 62.20 C ATOM 313 CZ2 TRP A 86 12.052 1.928 -1.225 1.00 35.24 C ATOM 314 CZ3 TRP A 86 11.264 -0.163 -2.120 1.00 1.02 C ATOM 315 CH2 TRP A 86 11.943 0.571 -1.145 1.00 41.44 C ATOM 0 H TRP A 86 8.545 1.654 -7.588 1.00 55.03 H new ATOM 0 HA TRP A 86 10.819 3.243 -7.072 1.00 54.21 H new ATOM 0 HB2 TRP A 86 8.813 3.293 -5.697 1.00 55.11 H new ATOM 0 HB3 TRP A 86 8.938 1.579 -5.353 1.00 55.11 H new ATOM 0 HD1 TRP A 86 10.504 4.948 -4.333 1.00 22.12 H new ATOM 0 HE1 TRP A 86 11.829 4.637 -2.135 1.00 62.10 H new ATOM 0 HE3 TRP A 86 10.160 -0.123 -3.950 1.00 62.20 H new ATOM 0 HZ2 TRP A 86 12.577 2.495 -0.470 1.00 35.24 H new ATOM 0 HZ3 TRP A 86 11.196 -1.236 -2.023 1.00 1.02 H new ATOM 0 HH2 TRP A 86 12.391 0.053 -0.310 1.00 41.44 H new ATOM 326 N ALA A 87 11.155 0.018 -6.545 1.00 32.02 N ATOM 327 CA ALA A 87 12.113 -1.055 -6.339 1.00 73.35 C ATOM 328 C ALA A 87 13.201 -1.015 -7.408 1.00 42.10 C ATOM 329 O ALA A 87 14.395 -1.048 -7.092 1.00 54.25 O ATOM 330 CB ALA A 87 11.392 -2.385 -6.357 1.00 24.54 C ATOM 0 H ALA A 87 10.197 -0.304 -6.685 1.00 32.02 H new ATOM 0 HA ALA A 87 12.593 -0.925 -5.369 1.00 73.35 H new ATOM 0 HB1 ALA A 87 12.110 -3.190 -6.203 1.00 24.54 H new ATOM 0 HB2 ALA A 87 10.647 -2.406 -5.562 1.00 24.54 H new ATOM 0 HB3 ALA A 87 10.899 -2.518 -7.320 1.00 24.54 H new ATOM 336 N ARG A 88 12.787 -0.884 -8.659 1.00 21.02 N ATOM 337 CA ARG A 88 13.721 -0.802 -9.782 1.00 22.50 C ATOM 338 C ARG A 88 14.471 0.527 -9.772 1.00 74.51 C ATOM 339 O ARG A 88 15.629 0.602 -10.165 1.00 62.12 O ATOM 340 CB ARG A 88 13.005 -1.040 -11.125 1.00 51.30 C ATOM 341 CG ARG A 88 12.405 -2.437 -11.233 1.00 63.34 C ATOM 342 CD ARG A 88 11.849 -2.744 -12.618 1.00 14.35 C ATOM 343 NE ARG A 88 10.647 -1.973 -12.988 1.00 3.41 N ATOM 344 CZ ARG A 88 10.111 -1.988 -14.231 1.00 0.24 C ATOM 345 NH1 ARG A 88 10.749 -2.610 -15.221 1.00 14.10 N ATOM 346 NH2 ARG A 88 8.966 -1.376 -14.480 1.00 43.11 N ATOM 0 H ARG A 88 11.804 -0.831 -8.928 1.00 21.02 H new ATOM 0 HA ARG A 88 14.457 -1.597 -9.664 1.00 22.50 H new ATOM 0 HB2 ARG A 88 12.215 -0.299 -11.247 1.00 51.30 H new ATOM 0 HB3 ARG A 88 13.712 -0.889 -11.941 1.00 51.30 H new ATOM 0 HG2 ARG A 88 13.168 -3.174 -10.983 1.00 63.34 H new ATOM 0 HG3 ARG A 88 11.608 -2.541 -10.497 1.00 63.34 H new ATOM 0 HD2 ARG A 88 12.627 -2.553 -13.357 1.00 14.35 H new ATOM 0 HD3 ARG A 88 11.612 -3.807 -12.672 1.00 14.35 H new ATOM 0 HE ARG A 88 10.198 -1.401 -12.273 1.00 3.41 H new ATOM 0 HH11 ARG A 88 11.640 -3.074 -15.042 1.00 14.10 H new ATOM 0 HH12 ARG A 88 10.347 -2.623 -16.158 1.00 14.10 H new ATOM 0 HH21 ARG A 88 8.477 -0.886 -13.731 1.00 43.11 H new ATOM 0 HH22 ARG A 88 8.572 -1.394 -15.421 1.00 43.11 H new ATOM 360 N ARG A 89 13.803 1.563 -9.278 1.00 51.13 N ATOM 361 CA ARG A 89 14.391 2.889 -9.132 1.00 34.22 C ATOM 362 C ARG A 89 15.568 2.804 -8.164 1.00 33.23 C ATOM 363 O ARG A 89 16.604 3.420 -8.369 1.00 22.30 O ATOM 364 CB ARG A 89 13.294 3.893 -8.655 1.00 73.31 C ATOM 365 CG ARG A 89 13.699 5.364 -8.557 1.00 24.45 C ATOM 366 CD ARG A 89 14.456 5.691 -7.275 1.00 52.23 C ATOM 367 NE ARG A 89 14.995 7.057 -7.291 1.00 53.20 N ATOM 368 CZ ARG A 89 15.660 7.650 -6.287 1.00 25.35 C ATOM 369 NH1 ARG A 89 15.850 7.011 -5.136 1.00 71.42 N ATOM 370 NH2 ARG A 89 16.112 8.891 -6.440 1.00 53.44 N ATOM 0 H ARG A 89 12.834 1.506 -8.966 1.00 51.13 H new ATOM 0 HA ARG A 89 14.771 3.255 -10.086 1.00 34.22 H new ATOM 0 HB2 ARG A 89 12.447 3.819 -9.337 1.00 73.31 H new ATOM 0 HB3 ARG A 89 12.943 3.572 -7.674 1.00 73.31 H new ATOM 0 HG2 ARG A 89 14.320 5.622 -9.415 1.00 24.45 H new ATOM 0 HG3 ARG A 89 12.805 5.985 -8.613 1.00 24.45 H new ATOM 0 HD2 ARG A 89 13.790 5.573 -6.420 1.00 52.23 H new ATOM 0 HD3 ARG A 89 15.272 4.980 -7.144 1.00 52.23 H new ATOM 0 HE ARG A 89 14.851 7.604 -8.140 1.00 53.20 H new ATOM 0 HH11 ARG A 89 15.490 6.065 -5.012 1.00 71.42 H new ATOM 0 HH12 ARG A 89 16.356 7.467 -4.377 1.00 71.42 H new ATOM 0 HH21 ARG A 89 15.953 9.387 -7.317 1.00 53.44 H new ATOM 0 HH22 ARG A 89 16.618 9.347 -5.681 1.00 53.44 H new ATOM 384 N ASN A 90 15.400 2.026 -7.130 1.00 64.02 N ATOM 385 CA ASN A 90 16.464 1.798 -6.166 1.00 40.43 C ATOM 386 C ASN A 90 17.494 0.850 -6.726 1.00 22.45 C ATOM 387 O ASN A 90 18.674 1.188 -6.830 1.00 65.53 O ATOM 388 CB ASN A 90 15.912 1.279 -4.836 1.00 43.13 C ATOM 389 CG ASN A 90 15.304 2.371 -3.992 1.00 33.31 C ATOM 390 OD1 ASN A 90 15.985 3.006 -3.191 1.00 41.14 O ATOM 391 ND2 ASN A 90 14.043 2.607 -4.153 1.00 41.03 N ATOM 0 H ASN A 90 14.532 1.531 -6.925 1.00 64.02 H new ATOM 0 HA ASN A 90 16.947 2.755 -5.970 1.00 40.43 H new ATOM 0 HB2 ASN A 90 15.159 0.516 -5.033 1.00 43.13 H new ATOM 0 HB3 ASN A 90 16.715 0.798 -4.277 1.00 43.13 H new ATOM 0 HD21 ASN A 90 13.587 3.338 -3.607 1.00 41.03 H new ATOM 0 HD22 ASN A 90 13.504 2.062 -4.826 1.00 41.03 H new ATOM 398 N GLY A 91 17.049 -0.299 -7.138 1.00 71.24 N ATOM 399 CA GLY A 91 17.953 -1.289 -7.675 1.00 64.34 C ATOM 400 C GLY A 91 17.692 -2.658 -7.103 1.00 70.02 C ATOM 401 O GLY A 91 18.594 -3.495 -7.025 1.00 10.02 O ATOM 0 H GLY A 91 16.069 -0.580 -7.116 1.00 71.24 H new ATOM 0 HA2 GLY A 91 17.851 -1.323 -8.760 1.00 64.34 H new ATOM 0 HA3 GLY A 91 18.981 -0.996 -7.461 1.00 64.34 H new ATOM 405 N HIS A 92 16.465 -2.893 -6.697 1.00 1.12 N ATOM 406 CA HIS A 92 16.076 -4.182 -6.170 1.00 4.24 C ATOM 407 C HIS A 92 15.611 -4.981 -7.358 1.00 51.53 C ATOM 408 O HIS A 92 14.940 -4.424 -8.244 1.00 63.10 O ATOM 409 CB HIS A 92 14.915 -4.062 -5.159 1.00 74.51 C ATOM 410 CG HIS A 92 15.073 -3.013 -4.081 1.00 1.30 C ATOM 411 ND1 HIS A 92 16.280 -2.592 -3.554 1.00 12.12 N ATOM 412 CD2 HIS A 92 14.126 -2.265 -3.468 1.00 32.51 C ATOM 413 CE1 HIS A 92 16.029 -1.630 -2.668 1.00 14.30 C ATOM 414 NE2 HIS A 92 14.734 -1.393 -2.576 1.00 5.34 N ATOM 0 H HIS A 92 15.714 -2.203 -6.722 1.00 1.12 H new ATOM 0 HA HIS A 92 16.911 -4.644 -5.644 1.00 4.24 H new ATOM 0 HB2 HIS A 92 14.000 -3.850 -5.712 1.00 74.51 H new ATOM 0 HB3 HIS A 92 14.779 -5.030 -4.677 1.00 74.51 H new ATOM 0 HD2 HIS A 92 13.063 -2.336 -3.645 1.00 32.51 H new ATOM 0 HE1 HIS A 92 16.786 -1.111 -2.099 1.00 14.30 H new ATOM 0 HE2 HIS A 92 14.275 -0.710 -1.974 1.00 5.34 H new ATOM 422 N ASN A 93 15.915 -6.252 -7.403 1.00 33.20 N ATOM 423 CA ASN A 93 15.604 -7.050 -8.582 1.00 1.14 C ATOM 424 C ASN A 93 14.158 -7.544 -8.580 1.00 23.40 C ATOM 425 O ASN A 93 13.874 -8.753 -8.558 1.00 52.04 O ATOM 426 CB ASN A 93 16.591 -8.213 -8.777 1.00 31.10 C ATOM 427 CG ASN A 93 18.048 -7.763 -8.798 1.00 43.01 C ATOM 428 OD1 ASN A 93 18.729 -7.778 -7.778 1.00 65.20 O ATOM 429 ND2 ASN A 93 18.535 -7.352 -9.930 1.00 11.44 N ATOM 0 H ASN A 93 16.374 -6.762 -6.649 1.00 33.20 H new ATOM 0 HA ASN A 93 15.718 -6.384 -9.437 1.00 1.14 H new ATOM 0 HB2 ASN A 93 16.452 -8.938 -7.975 1.00 31.10 H new ATOM 0 HB3 ASN A 93 16.361 -8.724 -9.712 1.00 31.10 H new ATOM 0 HD21 ASN A 93 19.502 -7.033 -9.983 1.00 11.44 H new ATOM 0 HD22 ASN A 93 17.950 -7.348 -10.766 1.00 11.44 H new ATOM 436 N VAL A 94 13.254 -6.605 -8.548 1.00 2.35 N ATOM 437 CA VAL A 94 11.852 -6.875 -8.630 1.00 62.15 C ATOM 438 C VAL A 94 11.472 -6.713 -10.074 1.00 12.41 C ATOM 439 O VAL A 94 11.642 -5.633 -10.650 1.00 51.54 O ATOM 440 CB VAL A 94 11.019 -5.916 -7.740 1.00 3.42 C ATOM 441 CG1 VAL A 94 9.528 -6.234 -7.834 1.00 32.43 C ATOM 442 CG2 VAL A 94 11.487 -6.002 -6.293 1.00 1.01 C ATOM 0 H VAL A 94 13.479 -5.614 -8.463 1.00 2.35 H new ATOM 0 HA VAL A 94 11.643 -7.881 -8.267 1.00 62.15 H new ATOM 0 HB VAL A 94 11.171 -4.899 -8.102 1.00 3.42 H new ATOM 0 HG11 VAL A 94 8.969 -5.546 -7.200 1.00 32.43 H new ATOM 0 HG12 VAL A 94 9.197 -6.126 -8.867 1.00 32.43 H new ATOM 0 HG13 VAL A 94 9.353 -7.257 -7.502 1.00 32.43 H new ATOM 0 HG21 VAL A 94 10.895 -5.324 -5.678 1.00 1.01 H new ATOM 0 HG22 VAL A 94 11.363 -7.023 -5.931 1.00 1.01 H new ATOM 0 HG23 VAL A 94 12.538 -5.721 -6.233 1.00 1.01 H new ATOM 452 N SER A 95 11.038 -7.768 -10.669 1.00 62.43 N ATOM 453 CA SER A 95 10.756 -7.760 -12.064 1.00 60.44 C ATOM 454 C SER A 95 9.253 -7.616 -12.316 1.00 34.14 C ATOM 455 O SER A 95 8.443 -7.546 -11.369 1.00 12.04 O ATOM 456 CB SER A 95 11.328 -9.046 -12.698 1.00 50.33 C ATOM 457 OG SER A 95 11.243 -9.024 -14.117 1.00 62.52 O ATOM 0 H SER A 95 10.868 -8.660 -10.205 1.00 62.43 H new ATOM 0 HA SER A 95 11.234 -6.899 -12.532 1.00 60.44 H new ATOM 0 HB2 SER A 95 12.369 -9.165 -12.399 1.00 50.33 H new ATOM 0 HB3 SER A 95 10.786 -9.911 -12.316 1.00 50.33 H new ATOM 0 HG SER A 95 11.617 -9.854 -14.480 1.00 62.52 H new ATOM 463 N THR A 96 8.898 -7.545 -13.575 1.00 61.54 N ATOM 464 CA THR A 96 7.547 -7.466 -14.022 1.00 62.11 C ATOM 465 C THR A 96 6.892 -8.837 -13.862 1.00 22.01 C ATOM 466 O THR A 96 5.772 -8.975 -13.351 1.00 63.22 O ATOM 467 CB THR A 96 7.572 -7.038 -15.498 1.00 4.23 C ATOM 468 OG1 THR A 96 8.663 -7.732 -16.155 1.00 40.23 O ATOM 469 CG2 THR A 96 7.781 -5.538 -15.617 1.00 13.23 C ATOM 0 H THR A 96 9.575 -7.541 -14.338 1.00 61.54 H new ATOM 0 HA THR A 96 6.973 -6.744 -13.441 1.00 62.11 H new ATOM 0 HB THR A 96 6.620 -7.289 -15.966 1.00 4.23 H new ATOM 0 HG1 THR A 96 9.421 -7.121 -16.263 1.00 40.23 H new ATOM 0 HG21 THR A 96 7.796 -5.255 -16.670 1.00 13.23 H new ATOM 0 HG22 THR A 96 6.968 -5.016 -15.112 1.00 13.23 H new ATOM 0 HG23 THR A 96 8.730 -5.265 -15.155 1.00 13.23 H new ATOM 477 N ARG A 97 7.627 -9.847 -14.261 1.00 0.33 N ATOM 478 CA ARG A 97 7.199 -11.210 -14.130 1.00 74.44 C ATOM 479 C ARG A 97 7.730 -11.741 -12.815 1.00 50.02 C ATOM 480 O ARG A 97 8.892 -12.148 -12.721 1.00 64.14 O ATOM 481 CB ARG A 97 7.724 -12.056 -15.296 1.00 61.12 C ATOM 482 CG ARG A 97 7.295 -11.551 -16.662 1.00 31.12 C ATOM 483 CD ARG A 97 7.942 -12.347 -17.780 1.00 63.13 C ATOM 484 NE ARG A 97 7.522 -11.859 -19.098 1.00 5.41 N ATOM 485 CZ ARG A 97 8.048 -12.219 -20.280 1.00 74.13 C ATOM 486 NH1 ARG A 97 9.102 -13.033 -20.333 1.00 31.33 N ATOM 487 NH2 ARG A 97 7.527 -11.735 -21.405 1.00 62.45 N ATOM 0 H ARG A 97 8.547 -9.740 -14.689 1.00 0.33 H new ATOM 0 HA ARG A 97 6.110 -11.262 -14.148 1.00 74.44 H new ATOM 0 HB2 ARG A 97 8.813 -12.080 -15.254 1.00 61.12 H new ATOM 0 HB3 ARG A 97 7.377 -13.082 -15.173 1.00 61.12 H new ATOM 0 HG2 ARG A 97 6.210 -11.614 -16.750 1.00 31.12 H new ATOM 0 HG3 ARG A 97 7.562 -10.499 -16.762 1.00 31.12 H new ATOM 0 HD2 ARG A 97 9.027 -12.281 -17.695 1.00 63.13 H new ATOM 0 HD3 ARG A 97 7.678 -13.400 -17.679 1.00 63.13 H new ATOM 0 HE ARG A 97 6.759 -11.183 -19.119 1.00 5.41 H new ATOM 0 HH11 ARG A 97 9.516 -13.388 -19.471 1.00 31.33 H new ATOM 0 HH12 ARG A 97 9.495 -13.301 -21.235 1.00 31.33 H new ATOM 0 HH21 ARG A 97 6.734 -11.095 -21.366 1.00 62.45 H new ATOM 0 HH22 ARG A 97 7.921 -12.004 -22.307 1.00 62.45 H new ATOM 501 N GLY A 98 6.924 -11.671 -11.801 1.00 3.01 N ATOM 502 CA GLY A 98 7.335 -12.115 -10.511 1.00 41.13 C ATOM 503 C GLY A 98 6.519 -11.474 -9.428 1.00 14.54 C ATOM 504 O GLY A 98 5.682 -10.596 -9.709 1.00 44.54 O ATOM 0 H GLY A 98 5.972 -11.308 -11.846 1.00 3.01 H new ATOM 0 HA2 GLY A 98 7.238 -13.199 -10.449 1.00 41.13 H new ATOM 0 HA3 GLY A 98 8.389 -11.880 -10.362 1.00 41.13 H new ATOM 508 N ARG A 99 6.754 -11.896 -8.219 1.00 61.43 N ATOM 509 CA ARG A 99 6.057 -11.403 -7.054 1.00 4.22 C ATOM 510 C ARG A 99 6.743 -10.145 -6.536 1.00 53.32 C ATOM 511 O ARG A 99 7.954 -9.971 -6.712 1.00 34.33 O ATOM 512 CB ARG A 99 6.122 -12.454 -5.932 1.00 52.31 C ATOM 513 CG ARG A 99 5.375 -12.053 -4.666 1.00 21.25 C ATOM 514 CD ARG A 99 5.891 -12.762 -3.425 1.00 51.11 C ATOM 515 NE ARG A 99 5.816 -14.225 -3.497 1.00 41.23 N ATOM 516 CZ ARG A 99 5.298 -14.998 -2.527 1.00 40.31 C ATOM 517 NH1 ARG A 99 4.614 -14.449 -1.518 1.00 2.32 N ATOM 518 NH2 ARG A 99 5.430 -16.316 -2.586 1.00 53.43 N ATOM 0 H ARG A 99 7.451 -12.609 -8.005 1.00 61.43 H new ATOM 0 HA ARG A 99 5.024 -11.193 -7.332 1.00 4.22 H new ATOM 0 HB2 ARG A 99 5.711 -13.393 -6.303 1.00 52.31 H new ATOM 0 HB3 ARG A 99 7.167 -12.640 -5.682 1.00 52.31 H new ATOM 0 HG2 ARG A 99 5.461 -10.976 -4.525 1.00 21.25 H new ATOM 0 HG3 ARG A 99 4.315 -12.274 -4.790 1.00 21.25 H new ATOM 0 HD2 ARG A 99 6.928 -12.470 -3.257 1.00 51.11 H new ATOM 0 HD3 ARG A 99 5.320 -12.422 -2.561 1.00 51.11 H new ATOM 0 HE ARG A 99 6.179 -14.683 -4.333 1.00 41.23 H new ATOM 0 HH11 ARG A 99 4.483 -13.438 -1.481 1.00 2.32 H new ATOM 0 HH12 ARG A 99 4.223 -15.041 -0.785 1.00 2.32 H new ATOM 0 HH21 ARG A 99 5.925 -16.744 -3.368 1.00 53.43 H new ATOM 0 HH22 ARG A 99 5.036 -16.901 -1.849 1.00 53.43 H new ATOM 532 N ILE A 100 5.984 -9.283 -5.918 1.00 65.22 N ATOM 533 CA ILE A 100 6.537 -8.157 -5.219 1.00 74.54 C ATOM 534 C ILE A 100 6.853 -8.614 -3.799 1.00 32.21 C ATOM 535 O ILE A 100 5.947 -9.058 -3.086 1.00 75.14 O ATOM 536 CB ILE A 100 5.528 -7.002 -5.114 1.00 74.23 C ATOM 537 CG1 ILE A 100 5.038 -6.597 -6.492 1.00 10.53 C ATOM 538 CG2 ILE A 100 6.174 -5.811 -4.404 1.00 75.42 C ATOM 539 CD1 ILE A 100 3.933 -5.578 -6.457 1.00 52.34 C ATOM 0 H ILE A 100 4.966 -9.341 -5.885 1.00 65.22 H new ATOM 0 HA ILE A 100 7.416 -7.807 -5.760 1.00 74.54 H new ATOM 0 HB ILE A 100 4.669 -7.336 -4.532 1.00 74.23 H new ATOM 0 HG12 ILE A 100 5.875 -6.195 -7.063 1.00 10.53 H new ATOM 0 HG13 ILE A 100 4.688 -7.484 -7.020 1.00 10.53 H new ATOM 0 HG21 ILE A 100 5.454 -4.996 -4.333 1.00 75.42 H new ATOM 0 HG22 ILE A 100 6.485 -6.109 -3.403 1.00 75.42 H new ATOM 0 HG23 ILE A 100 7.044 -5.478 -4.970 1.00 75.42 H new ATOM 0 HD11 ILE A 100 3.631 -5.334 -7.475 1.00 52.34 H new ATOM 0 HD12 ILE A 100 3.080 -5.984 -5.913 1.00 52.34 H new ATOM 0 HD13 ILE A 100 4.286 -4.676 -5.957 1.00 52.34 H new ATOM 551 N PRO A 101 8.123 -8.579 -3.389 1.00 61.42 N ATOM 552 CA PRO A 101 8.508 -8.938 -2.032 1.00 43.34 C ATOM 553 C PRO A 101 7.824 -8.059 -0.997 1.00 1.12 C ATOM 554 O PRO A 101 7.824 -6.833 -1.108 1.00 25.12 O ATOM 555 CB PRO A 101 10.027 -8.714 -2.013 1.00 73.33 C ATOM 556 CG PRO A 101 10.433 -8.785 -3.439 1.00 1.12 C ATOM 557 CD PRO A 101 9.289 -8.213 -4.212 1.00 4.21 C ATOM 0 HA PRO A 101 8.219 -9.958 -1.781 1.00 43.34 H new ATOM 0 HB2 PRO A 101 10.280 -7.748 -1.576 1.00 73.33 H new ATOM 0 HB3 PRO A 101 10.533 -9.475 -1.418 1.00 73.33 H new ATOM 0 HG2 PRO A 101 11.347 -8.218 -3.615 1.00 1.12 H new ATOM 0 HG3 PRO A 101 10.633 -9.814 -3.739 1.00 1.12 H new ATOM 0 HD2 PRO A 101 9.379 -7.133 -4.328 1.00 4.21 H new ATOM 0 HD3 PRO A 101 9.226 -8.637 -5.214 1.00 4.21 H new ATOM 565 N ALA A 102 7.220 -8.695 -0.014 1.00 14.41 N ATOM 566 CA ALA A 102 6.576 -8.018 1.109 1.00 34.12 C ATOM 567 C ALA A 102 7.586 -7.148 1.831 1.00 2.23 C ATOM 568 O ALA A 102 7.251 -6.070 2.331 1.00 21.34 O ATOM 569 CB ALA A 102 5.971 -9.032 2.066 1.00 2.43 C ATOM 0 H ALA A 102 7.158 -9.712 0.034 1.00 14.41 H new ATOM 0 HA ALA A 102 5.773 -7.388 0.727 1.00 34.12 H new ATOM 0 HB1 ALA A 102 5.496 -8.510 2.896 1.00 2.43 H new ATOM 0 HB2 ALA A 102 5.227 -9.630 1.540 1.00 2.43 H new ATOM 0 HB3 ALA A 102 6.756 -9.684 2.449 1.00 2.43 H new ATOM 575 N ASP A 103 8.831 -7.613 1.845 1.00 31.01 N ATOM 576 CA ASP A 103 9.948 -6.863 2.406 1.00 62.31 C ATOM 577 C ASP A 103 10.113 -5.561 1.649 1.00 55.15 C ATOM 578 O ASP A 103 10.310 -4.504 2.249 1.00 14.53 O ATOM 579 CB ASP A 103 11.243 -7.681 2.339 1.00 45.44 C ATOM 580 CG ASP A 103 12.445 -6.937 2.888 1.00 61.40 C ATOM 581 OD1 ASP A 103 13.206 -6.345 2.107 1.00 11.12 O ATOM 582 OD2 ASP A 103 12.667 -6.955 4.120 1.00 23.40 O ATOM 0 H ASP A 103 9.094 -8.523 1.467 1.00 31.01 H new ATOM 0 HA ASP A 103 9.737 -6.650 3.454 1.00 62.31 H new ATOM 0 HB2 ASP A 103 11.110 -8.607 2.898 1.00 45.44 H new ATOM 0 HB3 ASP A 103 11.437 -7.959 1.303 1.00 45.44 H new ATOM 587 N VAL A 104 9.955 -5.641 0.329 1.00 32.51 N ATOM 588 CA VAL A 104 10.028 -4.473 -0.545 1.00 52.34 C ATOM 589 C VAL A 104 8.837 -3.551 -0.305 1.00 53.53 C ATOM 590 O VAL A 104 8.990 -2.344 -0.248 1.00 33.30 O ATOM 591 CB VAL A 104 10.128 -4.886 -2.053 1.00 23.33 C ATOM 592 CG1 VAL A 104 9.791 -3.731 -2.991 1.00 13.33 C ATOM 593 CG2 VAL A 104 11.529 -5.377 -2.351 1.00 45.41 C ATOM 0 H VAL A 104 9.773 -6.516 -0.163 1.00 32.51 H new ATOM 0 HA VAL A 104 10.939 -3.928 -0.299 1.00 52.34 H new ATOM 0 HB VAL A 104 9.399 -5.678 -2.225 1.00 23.33 H new ATOM 0 HG11 VAL A 104 9.874 -4.066 -4.025 1.00 13.33 H new ATOM 0 HG12 VAL A 104 8.773 -3.392 -2.800 1.00 13.33 H new ATOM 0 HG13 VAL A 104 10.485 -2.908 -2.819 1.00 13.33 H new ATOM 0 HG21 VAL A 104 11.598 -5.664 -3.400 1.00 45.41 H new ATOM 0 HG22 VAL A 104 12.245 -4.581 -2.144 1.00 45.41 H new ATOM 0 HG23 VAL A 104 11.754 -6.239 -1.723 1.00 45.41 H new ATOM 603 N ILE A 105 7.665 -4.136 -0.125 1.00 71.30 N ATOM 604 CA ILE A 105 6.448 -3.372 0.145 1.00 13.22 C ATOM 605 C ILE A 105 6.601 -2.572 1.445 1.00 71.23 C ATOM 606 O ILE A 105 6.373 -1.367 1.474 1.00 51.44 O ATOM 607 CB ILE A 105 5.204 -4.301 0.224 1.00 54.01 C ATOM 608 CG1 ILE A 105 5.034 -5.046 -1.107 1.00 54.22 C ATOM 609 CG2 ILE A 105 3.939 -3.505 0.568 1.00 73.01 C ATOM 610 CD1 ILE A 105 3.882 -6.035 -1.138 1.00 5.13 C ATOM 0 H ILE A 105 7.525 -5.146 -0.160 1.00 71.30 H new ATOM 0 HA ILE A 105 6.295 -2.678 -0.682 1.00 13.22 H new ATOM 0 HB ILE A 105 5.360 -5.027 1.022 1.00 54.01 H new ATOM 0 HG12 ILE A 105 4.888 -4.314 -1.901 1.00 54.22 H new ATOM 0 HG13 ILE A 105 5.958 -5.579 -1.330 1.00 54.22 H new ATOM 0 HG21 ILE A 105 3.085 -4.181 0.616 1.00 73.01 H new ATOM 0 HG22 ILE A 105 4.069 -3.015 1.533 1.00 73.01 H new ATOM 0 HG23 ILE A 105 3.763 -2.752 -0.200 1.00 73.01 H new ATOM 0 HD11 ILE A 105 3.839 -6.513 -2.117 1.00 5.13 H new ATOM 0 HD12 ILE A 105 4.033 -6.793 -0.370 1.00 5.13 H new ATOM 0 HD13 ILE A 105 2.946 -5.509 -0.950 1.00 5.13 H new ATOM 622 N ASP A 106 7.061 -3.235 2.485 1.00 55.33 N ATOM 623 CA ASP A 106 7.266 -2.589 3.785 1.00 72.41 C ATOM 624 C ASP A 106 8.372 -1.549 3.690 1.00 23.11 C ATOM 625 O ASP A 106 8.260 -0.463 4.247 1.00 44.41 O ATOM 626 CB ASP A 106 7.578 -3.635 4.860 1.00 1.11 C ATOM 627 CG ASP A 106 7.936 -3.037 6.209 1.00 64.24 C ATOM 628 OD1 ASP A 106 9.146 -3.000 6.545 1.00 64.21 O ATOM 629 OD2 ASP A 106 7.027 -2.643 6.968 1.00 71.00 O ATOM 0 H ASP A 106 7.304 -4.225 2.465 1.00 55.33 H new ATOM 0 HA ASP A 106 6.347 -2.078 4.073 1.00 72.41 H new ATOM 0 HB2 ASP A 106 6.714 -4.288 4.980 1.00 1.11 H new ATOM 0 HB3 ASP A 106 8.404 -4.259 4.518 1.00 1.11 H new ATOM 634 N ALA A 107 9.408 -1.870 2.928 1.00 0.14 N ATOM 635 CA ALA A 107 10.512 -0.954 2.697 1.00 3.41 C ATOM 636 C ALA A 107 10.011 0.290 1.972 1.00 13.42 C ATOM 637 O ALA A 107 10.358 1.400 2.329 1.00 23.05 O ATOM 638 CB ALA A 107 11.595 -1.635 1.887 1.00 21.01 C ATOM 0 H ALA A 107 9.505 -2.769 2.455 1.00 0.14 H new ATOM 0 HA ALA A 107 10.933 -0.656 3.657 1.00 3.41 H new ATOM 0 HB1 ALA A 107 12.417 -0.939 1.720 1.00 21.01 H new ATOM 0 HB2 ALA A 107 11.962 -2.506 2.430 1.00 21.01 H new ATOM 0 HB3 ALA A 107 11.187 -1.951 0.927 1.00 21.01 H new ATOM 644 N TYR A 108 9.168 0.075 0.975 1.00 22.21 N ATOM 645 CA TYR A 108 8.534 1.137 0.209 1.00 73.14 C ATOM 646 C TYR A 108 7.742 2.063 1.124 1.00 1.34 C ATOM 647 O TYR A 108 7.866 3.286 1.049 1.00 50.32 O ATOM 648 CB TYR A 108 7.610 0.514 -0.863 1.00 24.34 C ATOM 649 CG TYR A 108 6.719 1.493 -1.596 1.00 22.24 C ATOM 650 CD1 TYR A 108 5.416 1.723 -1.168 1.00 14.20 C ATOM 651 CD2 TYR A 108 7.172 2.182 -2.701 1.00 54.31 C ATOM 652 CE1 TYR A 108 4.602 2.613 -1.816 1.00 10.32 C ATOM 653 CE2 TYR A 108 6.362 3.075 -3.363 1.00 0.41 C ATOM 654 CZ TYR A 108 5.073 3.288 -2.911 1.00 41.12 C ATOM 655 OH TYR A 108 4.258 4.186 -3.546 1.00 2.50 O ATOM 0 H TYR A 108 8.900 -0.860 0.669 1.00 22.21 H new ATOM 0 HA TYR A 108 9.305 1.731 -0.282 1.00 73.14 H new ATOM 0 HB2 TYR A 108 8.229 -0.007 -1.594 1.00 24.34 H new ATOM 0 HB3 TYR A 108 6.981 -0.237 -0.385 1.00 24.34 H new ATOM 0 HD1 TYR A 108 5.039 1.189 -0.308 1.00 14.20 H new ATOM 0 HD2 TYR A 108 8.180 2.018 -3.053 1.00 54.31 H new ATOM 0 HE1 TYR A 108 3.594 2.782 -1.466 1.00 10.32 H new ATOM 0 HE2 TYR A 108 6.730 3.605 -4.229 1.00 0.41 H new ATOM 0 HH TYR A 108 4.736 4.583 -4.303 1.00 2.50 H new ATOM 665 N HIS A 109 6.947 1.474 1.982 1.00 35.01 N ATOM 666 CA HIS A 109 6.108 2.223 2.904 1.00 72.33 C ATOM 667 C HIS A 109 6.910 2.901 4.020 1.00 32.34 C ATOM 668 O HIS A 109 6.479 3.908 4.577 1.00 51.13 O ATOM 669 CB HIS A 109 4.988 1.338 3.485 1.00 14.11 C ATOM 670 CG HIS A 109 3.872 1.040 2.513 1.00 71.04 C ATOM 671 ND1 HIS A 109 2.703 1.760 2.438 1.00 54.13 N ATOM 672 CD2 HIS A 109 3.765 0.074 1.578 1.00 65.22 C ATOM 673 CE1 HIS A 109 1.939 1.221 1.482 1.00 15.21 C ATOM 674 NE2 HIS A 109 2.542 0.188 0.926 1.00 4.00 N ATOM 0 H HIS A 109 6.858 0.461 2.067 1.00 35.01 H new ATOM 0 HA HIS A 109 5.647 3.021 2.322 1.00 72.33 H new ATOM 0 HB2 HIS A 109 5.422 0.397 3.823 1.00 14.11 H new ATOM 0 HB3 HIS A 109 4.569 1.830 4.363 1.00 14.11 H new ATOM 0 HD2 HIS A 109 4.515 -0.674 1.368 1.00 65.22 H new ATOM 0 HE1 HIS A 109 0.960 1.583 1.203 1.00 15.21 H new ATOM 0 HE2 HIS A 109 2.186 -0.403 0.175 1.00 4.00 H new ATOM 682 N ALA A 110 8.058 2.353 4.348 1.00 42.33 N ATOM 683 CA ALA A 110 8.883 2.903 5.411 1.00 15.24 C ATOM 684 C ALA A 110 9.897 3.939 4.905 1.00 55.20 C ATOM 685 O ALA A 110 10.290 4.839 5.651 1.00 22.21 O ATOM 686 CB ALA A 110 9.592 1.786 6.167 1.00 30.32 C ATOM 0 H ALA A 110 8.446 1.525 3.896 1.00 42.33 H new ATOM 0 HA ALA A 110 8.212 3.428 6.090 1.00 15.24 H new ATOM 0 HB1 ALA A 110 10.205 2.215 6.959 1.00 30.32 H new ATOM 0 HB2 ALA A 110 8.852 1.116 6.604 1.00 30.32 H new ATOM 0 HB3 ALA A 110 10.227 1.227 5.479 1.00 30.32 H new ATOM 692 N ALA A 111 10.335 3.810 3.672 1.00 32.40 N ATOM 693 CA ALA A 111 11.335 4.721 3.121 1.00 12.13 C ATOM 694 C ALA A 111 10.690 5.957 2.524 1.00 54.03 C ATOM 695 O ALA A 111 9.679 5.871 1.814 1.00 0.14 O ATOM 696 CB ALA A 111 12.197 4.019 2.079 1.00 63.53 C ATOM 0 H ALA A 111 10.020 3.086 3.026 1.00 32.40 H new ATOM 0 HA ALA A 111 11.975 5.038 3.945 1.00 12.13 H new ATOM 0 HB1 ALA A 111 12.933 4.719 1.684 1.00 63.53 H new ATOM 0 HB2 ALA A 111 12.710 3.175 2.540 1.00 63.53 H new ATOM 0 HB3 ALA A 111 11.565 3.660 1.266 1.00 63.53 H new ATOM 702 N ASP A 112 11.265 7.098 2.811 1.00 42.12 N ATOM 703 CA ASP A 112 10.767 8.358 2.297 1.00 12.32 C ATOM 704 C ASP A 112 11.511 8.727 1.049 1.00 44.32 C ATOM 705 O ASP A 112 10.933 8.655 -0.044 1.00 54.43 O ATOM 706 CB ASP A 112 10.872 9.490 3.326 1.00 21.23 C ATOM 707 CG ASP A 112 10.435 10.827 2.746 1.00 51.05 C ATOM 708 OD1 ASP A 112 11.259 11.766 2.666 1.00 60.41 O ATOM 709 OD2 ASP A 112 9.259 10.963 2.346 1.00 3.42 O ATOM 710 OXT ASP A 112 12.708 9.013 1.140 1.00 35.78 O ATOM 0 H ASP A 112 12.089 7.184 3.405 1.00 42.12 H new ATOM 0 HA ASP A 112 9.709 8.224 2.072 1.00 12.32 H new ATOM 0 HB2 ASP A 112 10.255 9.251 4.192 1.00 21.23 H new ATOM 0 HB3 ASP A 112 11.901 9.566 3.678 1.00 21.23 H new TER 715 ASP A 112