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= 1.18 K(o=1.2,f=-0.58) USER MOD Set 1.2: A 108 TYR OH : rot 180:sc= 0 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 76:sc= 1.14 USER MOD Single : A 90 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.503 K(o=-0.5,f=0) USER MOD Single : A 93 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 SER OG : rot 180:sc= 0 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.0348 USER MOD Single : A 109 HIS : no HD1:sc= -0.893 K(o=-0.89,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 65 2.084 25.500 -18.970 1.00 11.00 N ATOM 2 CA MET A 65 2.090 26.027 -17.611 1.00 43.05 C ATOM 3 C MET A 65 1.886 24.857 -16.680 1.00 33.34 C ATOM 4 O MET A 65 0.952 24.074 -16.875 1.00 2.33 O ATOM 5 CB MET A 65 0.982 27.108 -17.451 1.00 45.21 C ATOM 6 CG MET A 65 0.941 27.850 -16.106 1.00 2.23 C ATOM 7 SD MET A 65 0.323 26.861 -14.728 1.00 74.33 S ATOM 8 CE MET A 65 0.501 28.031 -13.380 1.00 61.42 C ATOM 0 HA MET A 65 3.034 26.518 -17.375 1.00 43.05 H new ATOM 0 HB2 MET A 65 1.107 27.845 -18.244 1.00 45.21 H new ATOM 0 HB3 MET A 65 0.014 26.631 -17.608 1.00 45.21 H new ATOM 0 HG2 MET A 65 1.946 28.198 -15.866 1.00 2.23 H new ATOM 0 HG3 MET A 65 0.314 28.735 -16.212 1.00 2.23 H new ATOM 0 HE1 MET A 65 0.160 27.572 -12.452 1.00 61.42 H new ATOM 0 HE2 MET A 65 1.549 28.315 -13.281 1.00 61.42 H new ATOM 0 HE3 MET A 65 -0.098 28.918 -13.587 1.00 61.42 H new ATOM 18 N SER A 66 2.761 24.708 -15.700 1.00 31.54 N ATOM 19 CA SER A 66 2.700 23.591 -14.797 1.00 23.54 C ATOM 20 C SER A 66 1.534 23.721 -13.826 1.00 45.20 C ATOM 21 O SER A 66 1.640 24.340 -12.764 1.00 24.15 O ATOM 22 CB SER A 66 4.031 23.428 -14.067 1.00 72.31 C ATOM 23 OG SER A 66 5.092 23.285 -15.013 1.00 0.32 O ATOM 0 H SER A 66 3.525 25.358 -15.516 1.00 31.54 H new ATOM 0 HA SER A 66 2.522 22.687 -15.380 1.00 23.54 H new ATOM 0 HB2 SER A 66 4.214 24.293 -13.430 1.00 72.31 H new ATOM 0 HB3 SER A 66 3.993 22.555 -13.415 1.00 72.31 H new ATOM 0 HG SER A 66 5.943 23.183 -14.537 1.00 0.32 H new ATOM 29 N GLY A 67 0.411 23.196 -14.239 1.00 21.21 N ATOM 30 CA GLY A 67 -0.756 23.198 -13.432 1.00 61.23 C ATOM 31 C GLY A 67 -0.844 21.922 -12.667 1.00 24.53 C ATOM 32 O GLY A 67 -1.527 20.986 -13.085 1.00 2.21 O ATOM 0 H GLY A 67 0.291 22.755 -15.151 1.00 21.21 H new ATOM 0 HA2 GLY A 67 -0.732 24.044 -12.745 1.00 61.23 H new ATOM 0 HA3 GLY A 67 -1.641 23.320 -14.057 1.00 61.23 H new ATOM 36 N SER A 68 -0.102 21.852 -11.595 1.00 3.23 N ATOM 37 CA SER A 68 -0.088 20.702 -10.749 1.00 44.43 C ATOM 38 C SER A 68 -1.428 20.601 -10.031 1.00 21.34 C ATOM 39 O SER A 68 -1.783 21.470 -9.219 1.00 13.14 O ATOM 40 CB SER A 68 1.048 20.846 -9.754 1.00 14.15 C ATOM 41 OG SER A 68 2.261 21.147 -10.436 1.00 62.25 O ATOM 0 H SER A 68 0.515 22.603 -11.286 1.00 3.23 H new ATOM 0 HA SER A 68 0.065 19.793 -11.331 1.00 44.43 H new ATOM 0 HB2 SER A 68 0.818 21.636 -9.039 1.00 14.15 H new ATOM 0 HB3 SER A 68 1.161 19.924 -9.184 1.00 14.15 H new ATOM 0 HG SER A 68 2.988 21.240 -9.785 1.00 62.25 H new ATOM 47 N GLY A 69 -2.181 19.607 -10.375 1.00 23.14 N ATOM 48 CA GLY A 69 -3.460 19.416 -9.784 1.00 13.04 C ATOM 49 C GLY A 69 -3.763 17.966 -9.696 1.00 71.41 C ATOM 50 O GLY A 69 -3.153 17.168 -10.412 1.00 0.14 O ATOM 0 H GLY A 69 -1.925 18.908 -11.072 1.00 23.14 H new ATOM 0 HA2 GLY A 69 -3.481 19.862 -8.790 1.00 13.04 H new ATOM 0 HA3 GLY A 69 -4.223 19.921 -10.376 1.00 13.04 H new ATOM 54 N ARG A 70 -4.678 17.602 -8.852 1.00 13.12 N ATOM 55 CA ARG A 70 -5.009 16.219 -8.683 1.00 1.42 C ATOM 56 C ARG A 70 -6.467 16.030 -9.044 1.00 52.43 C ATOM 57 O ARG A 70 -7.283 16.916 -8.800 1.00 40.21 O ATOM 58 CB ARG A 70 -4.776 15.795 -7.229 1.00 53.42 C ATOM 59 CG ARG A 70 -4.641 14.286 -7.010 1.00 74.25 C ATOM 60 CD ARG A 70 -3.228 13.777 -7.347 1.00 43.34 C ATOM 61 NE ARG A 70 -2.816 14.051 -8.737 1.00 10.01 N ATOM 62 CZ ARG A 70 -1.590 14.443 -9.109 1.00 24.45 C ATOM 63 NH1 ARG A 70 -0.608 14.501 -8.218 1.00 40.12 N ATOM 64 NH2 ARG A 70 -1.352 14.748 -10.377 1.00 62.44 N ATOM 0 H ARG A 70 -5.211 18.245 -8.267 1.00 13.12 H new ATOM 0 HA ARG A 70 -4.379 15.606 -9.327 1.00 1.42 H new ATOM 0 HB2 ARG A 70 -3.872 16.282 -6.864 1.00 53.42 H new ATOM 0 HB3 ARG A 70 -5.603 16.163 -6.622 1.00 53.42 H new ATOM 0 HG2 ARG A 70 -4.874 14.048 -5.972 1.00 74.25 H new ATOM 0 HG3 ARG A 70 -5.371 13.764 -7.628 1.00 74.25 H new ATOM 0 HD2 ARG A 70 -2.513 14.240 -6.667 1.00 43.34 H new ATOM 0 HD3 ARG A 70 -3.186 12.702 -7.170 1.00 43.34 H new ATOM 0 HE ARG A 70 -3.516 13.933 -9.469 1.00 10.01 H new ATOM 0 HH11 ARG A 70 -0.785 14.247 -7.246 1.00 40.12 H new ATOM 0 HH12 ARG A 70 0.324 14.800 -8.505 1.00 40.12 H new ATOM 0 HH21 ARG A 70 -2.101 14.684 -11.066 1.00 62.44 H new ATOM 0 HH22 ARG A 70 -0.420 15.047 -10.663 1.00 62.44 H new ATOM 78 N GLY A 71 -6.787 14.922 -9.653 1.00 72.13 N ATOM 79 CA GLY A 71 -8.152 14.635 -9.998 1.00 71.11 C ATOM 80 C GLY A 71 -8.561 13.286 -9.485 1.00 24.10 C ATOM 81 O GLY A 71 -8.535 12.290 -10.226 1.00 44.42 O ATOM 0 H GLY A 71 -6.118 14.200 -9.922 1.00 72.13 H new ATOM 0 HA2 GLY A 71 -8.806 15.401 -9.580 1.00 71.11 H new ATOM 0 HA3 GLY A 71 -8.273 14.669 -11.081 1.00 71.11 H new ATOM 85 N ARG A 72 -8.907 13.230 -8.219 1.00 74.24 N ATOM 86 CA ARG A 72 -9.302 11.992 -7.587 1.00 30.10 C ATOM 87 C ARG A 72 -10.781 11.674 -7.776 1.00 54.33 C ATOM 88 O ARG A 72 -11.641 12.150 -7.021 1.00 53.51 O ATOM 89 CB ARG A 72 -8.906 11.952 -6.103 1.00 52.13 C ATOM 90 CG ARG A 72 -7.403 11.859 -5.871 1.00 10.44 C ATOM 91 CD ARG A 72 -7.040 11.883 -4.387 1.00 64.11 C ATOM 92 NE ARG A 72 -7.695 10.806 -3.617 1.00 45.50 N ATOM 93 CZ ARG A 72 -7.112 10.081 -2.644 1.00 42.54 C ATOM 94 NH1 ARG A 72 -5.807 10.159 -2.429 1.00 3.14 N ATOM 95 NH2 ARG A 72 -7.844 9.257 -1.903 1.00 30.23 N ATOM 0 H ARG A 72 -8.923 14.040 -7.599 1.00 74.24 H new ATOM 0 HA ARG A 72 -8.747 11.206 -8.098 1.00 30.10 H new ATOM 0 HB2 ARG A 72 -9.286 12.847 -5.611 1.00 52.13 H new ATOM 0 HB3 ARG A 72 -9.391 11.098 -5.630 1.00 52.13 H new ATOM 0 HG2 ARG A 72 -7.025 10.940 -6.320 1.00 10.44 H new ATOM 0 HG3 ARG A 72 -6.908 12.688 -6.377 1.00 10.44 H new ATOM 0 HD2 ARG A 72 -5.959 11.792 -4.281 1.00 64.11 H new ATOM 0 HD3 ARG A 72 -7.322 12.848 -3.965 1.00 64.11 H new ATOM 0 HE ARG A 72 -8.667 10.595 -3.841 1.00 45.50 H new ATOM 0 HH11 ARG A 72 -5.231 10.774 -3.004 1.00 3.14 H new ATOM 0 HH12 ARG A 72 -5.378 9.604 -1.688 1.00 3.14 H new ATOM 0 HH21 ARG A 72 -8.847 9.174 -2.072 1.00 30.23 H new ATOM 0 HH22 ARG A 72 -7.404 8.707 -1.165 1.00 30.23 H new ATOM 109 N GLY A 73 -11.072 10.934 -8.828 1.00 71.43 N ATOM 110 CA GLY A 73 -12.408 10.418 -9.051 1.00 22.42 C ATOM 111 C GLY A 73 -12.471 8.989 -8.558 1.00 62.11 C ATOM 112 O GLY A 73 -13.542 8.409 -8.362 1.00 50.43 O ATOM 0 H GLY A 73 -10.396 10.675 -9.546 1.00 71.43 H new ATOM 0 HA2 GLY A 73 -13.141 11.030 -8.526 1.00 22.42 H new ATOM 0 HA3 GLY A 73 -12.657 10.462 -10.111 1.00 22.42 H new ATOM 116 N ALA A 74 -11.307 8.443 -8.355 1.00 43.43 N ATOM 117 CA ALA A 74 -11.125 7.138 -7.827 1.00 54.33 C ATOM 118 C ALA A 74 -10.256 7.289 -6.613 1.00 52.40 C ATOM 119 O ALA A 74 -9.541 8.303 -6.482 1.00 40.14 O ATOM 120 CB ALA A 74 -10.466 6.231 -8.857 1.00 62.04 C ATOM 0 H ALA A 74 -10.430 8.920 -8.564 1.00 43.43 H new ATOM 0 HA ALA A 74 -12.080 6.680 -7.568 1.00 54.33 H new ATOM 0 HB1 ALA A 74 -10.335 5.235 -8.434 1.00 62.04 H new ATOM 0 HB2 ALA A 74 -11.097 6.168 -9.743 1.00 62.04 H new ATOM 0 HB3 ALA A 74 -9.494 6.639 -9.132 1.00 62.04 H new ATOM 126 N ILE A 75 -10.298 6.341 -5.739 1.00 71.13 N ATOM 127 CA ILE A 75 -9.554 6.431 -4.521 1.00 34.14 C ATOM 128 C ILE A 75 -8.195 5.771 -4.703 1.00 54.44 C ATOM 129 O ILE A 75 -8.095 4.649 -5.199 1.00 41.02 O ATOM 130 CB ILE A 75 -10.322 5.771 -3.354 1.00 32.10 C ATOM 131 CG1 ILE A 75 -11.747 6.353 -3.270 1.00 31.11 C ATOM 132 CG2 ILE A 75 -9.578 6.000 -2.044 1.00 31.12 C ATOM 133 CD1 ILE A 75 -12.631 5.706 -2.224 1.00 34.23 C ATOM 0 H ILE A 75 -10.844 5.486 -5.844 1.00 71.13 H new ATOM 0 HA ILE A 75 -9.412 7.483 -4.275 1.00 34.14 H new ATOM 0 HB ILE A 75 -10.390 4.698 -3.533 1.00 32.10 H new ATOM 0 HG12 ILE A 75 -11.678 7.420 -3.059 1.00 31.11 H new ATOM 0 HG13 ILE A 75 -12.225 6.251 -4.244 1.00 31.11 H new ATOM 0 HG21 ILE A 75 -10.127 5.531 -1.227 1.00 31.12 H new ATOM 0 HG22 ILE A 75 -8.582 5.562 -2.110 1.00 31.12 H new ATOM 0 HG23 ILE A 75 -9.492 7.070 -1.856 1.00 31.12 H new ATOM 0 HD11 ILE A 75 -13.614 6.178 -2.236 1.00 34.23 H new ATOM 0 HD12 ILE A 75 -12.736 4.643 -2.443 1.00 34.23 H new ATOM 0 HD13 ILE A 75 -12.180 5.830 -1.239 1.00 34.23 H new ATOM 145 N ASP A 76 -7.166 6.474 -4.329 1.00 42.21 N ATOM 146 CA ASP A 76 -5.808 5.975 -4.460 1.00 34.11 C ATOM 147 C ASP A 76 -5.430 5.135 -3.253 1.00 11.31 C ATOM 148 O ASP A 76 -5.328 5.647 -2.135 1.00 13.41 O ATOM 149 CB ASP A 76 -4.820 7.129 -4.650 1.00 4.22 C ATOM 150 CG ASP A 76 -3.378 6.669 -4.716 1.00 13.21 C ATOM 151 OD1 ASP A 76 -2.994 5.982 -5.696 1.00 62.03 O ATOM 152 OD2 ASP A 76 -2.583 7.032 -3.813 1.00 43.32 O ATOM 0 H ASP A 76 -7.233 7.408 -3.924 1.00 42.21 H new ATOM 0 HA ASP A 76 -5.761 5.342 -5.346 1.00 34.11 H new ATOM 0 HB2 ASP A 76 -5.067 7.664 -5.567 1.00 4.22 H new ATOM 0 HB3 ASP A 76 -4.933 7.836 -3.828 1.00 4.22 H new ATOM 157 N ARG A 77 -5.288 3.853 -3.471 1.00 41.53 N ATOM 158 CA ARG A 77 -4.920 2.893 -2.436 1.00 73.40 C ATOM 159 C ARG A 77 -4.128 1.834 -3.084 1.00 14.11 C ATOM 160 O ARG A 77 -4.477 1.458 -4.206 1.00 13.55 O ATOM 161 CB ARG A 77 -6.138 2.165 -1.873 1.00 62.21 C ATOM 162 CG ARG A 77 -7.164 3.000 -1.201 1.00 23.22 C ATOM 163 CD ARG A 77 -8.335 2.137 -0.807 1.00 64.24 C ATOM 164 NE ARG A 77 -9.419 2.900 -0.209 1.00 31.01 N ATOM 165 CZ ARG A 77 -10.714 2.704 -0.463 1.00 70.22 C ATOM 166 NH1 ARG A 77 -11.093 1.866 -1.429 1.00 11.54 N ATOM 167 NH2 ARG A 77 -11.623 3.382 0.212 1.00 43.02 N ATOM 0 H ARG A 77 -5.425 3.428 -4.388 1.00 41.53 H new ATOM 0 HA ARG A 77 -4.402 3.437 -1.646 1.00 73.40 H new ATOM 0 HB2 ARG A 77 -6.619 1.627 -2.689 1.00 62.21 H new ATOM 0 HB3 ARG A 77 -5.788 1.418 -1.161 1.00 62.21 H new ATOM 0 HG2 ARG A 77 -6.738 3.478 -0.319 1.00 23.22 H new ATOM 0 HG3 ARG A 77 -7.494 3.797 -1.868 1.00 23.22 H new ATOM 0 HD2 ARG A 77 -8.707 1.613 -1.687 1.00 64.24 H new ATOM 0 HD3 ARG A 77 -8.000 1.376 -0.102 1.00 64.24 H new ATOM 0 HE ARG A 77 -9.172 3.637 0.451 1.00 31.01 H new ATOM 0 HH11 ARG A 77 -10.391 1.370 -1.979 1.00 11.54 H new ATOM 0 HH12 ARG A 77 -12.085 1.721 -1.618 1.00 11.54 H new ATOM 0 HH21 ARG A 77 -11.334 4.053 0.924 1.00 43.02 H new ATOM 0 HH22 ARG A 77 -12.614 3.236 0.021 1.00 43.02 H new ATOM 181 N GLU A 78 -3.097 1.339 -2.399 1.00 2.23 N ATOM 182 CA GLU A 78 -2.340 0.181 -2.848 1.00 21.04 C ATOM 183 C GLU A 78 -1.663 0.447 -4.201 1.00 73.01 C ATOM 184 O GLU A 78 -2.291 0.398 -5.256 1.00 71.42 O ATOM 185 CB GLU A 78 -3.296 -1.056 -2.828 1.00 74.15 C ATOM 186 CG GLU A 78 -2.759 -2.400 -3.348 1.00 71.25 C ATOM 187 CD GLU A 78 -2.810 -2.539 -4.853 1.00 4.21 C ATOM 188 OE1 GLU A 78 -1.758 -2.428 -5.514 1.00 33.15 O ATOM 189 OE2 GLU A 78 -3.920 -2.740 -5.406 1.00 65.14 O ATOM 0 H GLU A 78 -2.767 1.733 -1.518 1.00 2.23 H new ATOM 0 HA GLU A 78 -1.509 -0.033 -2.176 1.00 21.04 H new ATOM 0 HB2 GLU A 78 -3.626 -1.205 -1.800 1.00 74.15 H new ATOM 0 HB3 GLU A 78 -4.180 -0.802 -3.413 1.00 74.15 H new ATOM 0 HG2 GLU A 78 -1.728 -2.521 -3.016 1.00 71.25 H new ATOM 0 HG3 GLU A 78 -3.335 -3.209 -2.898 1.00 71.25 H new ATOM 196 N GLN A 79 -0.405 0.769 -4.173 1.00 52.42 N ATOM 197 CA GLN A 79 0.278 1.072 -5.400 1.00 34.23 C ATOM 198 C GLN A 79 1.345 0.047 -5.707 1.00 21.42 C ATOM 199 O GLN A 79 2.536 0.304 -5.540 1.00 20.42 O ATOM 200 CB GLN A 79 0.875 2.465 -5.393 1.00 14.43 C ATOM 201 CG GLN A 79 -0.122 3.591 -5.169 1.00 30.43 C ATOM 202 CD GLN A 79 0.507 4.955 -5.366 1.00 63.32 C ATOM 203 OE1 GLN A 79 1.701 5.146 -5.153 1.00 33.23 O ATOM 204 NE2 GLN A 79 -0.281 5.916 -5.718 1.00 44.51 N ATOM 0 H GLN A 79 0.165 0.829 -3.329 1.00 52.42 H new ATOM 0 HA GLN A 79 -0.473 1.036 -6.189 1.00 34.23 H new ATOM 0 HB2 GLN A 79 1.636 2.514 -4.614 1.00 14.43 H new ATOM 0 HB3 GLN A 79 1.381 2.632 -6.344 1.00 14.43 H new ATOM 0 HG2 GLN A 79 -0.960 3.475 -5.857 1.00 30.43 H new ATOM 0 HG3 GLN A 79 -0.527 3.521 -4.159 1.00 30.43 H new ATOM 0 HE21 GLN A 79 -1.269 5.729 -5.889 1.00 44.51 H new ATOM 0 HE22 GLN A 79 0.085 6.862 -5.825 1.00 44.51 H new ATOM 213 N SER A 80 0.920 -1.116 -6.139 1.00 40.01 N ATOM 214 CA SER A 80 1.841 -2.200 -6.450 1.00 62.41 C ATOM 215 C SER A 80 2.829 -1.830 -7.562 1.00 31.24 C ATOM 216 O SER A 80 4.013 -2.169 -7.477 1.00 74.20 O ATOM 217 CB SER A 80 1.094 -3.489 -6.785 1.00 5.32 C ATOM 218 OG SER A 80 0.306 -3.913 -5.681 1.00 33.34 O ATOM 0 H SER A 80 -0.063 -1.344 -6.286 1.00 40.01 H new ATOM 0 HA SER A 80 2.429 -2.375 -5.549 1.00 62.41 H new ATOM 0 HB2 SER A 80 0.456 -3.330 -7.654 1.00 5.32 H new ATOM 0 HB3 SER A 80 1.807 -4.270 -7.051 1.00 5.32 H new ATOM 0 HG SER A 80 -0.497 -3.355 -5.619 1.00 33.34 H new ATOM 224 N ALA A 81 2.366 -1.099 -8.572 1.00 24.54 N ATOM 225 CA ALA A 81 3.239 -0.697 -9.660 1.00 73.52 C ATOM 226 C ALA A 81 4.266 0.288 -9.163 1.00 71.01 C ATOM 227 O ALA A 81 5.441 0.139 -9.440 1.00 64.22 O ATOM 228 CB ALA A 81 2.465 -0.137 -10.849 1.00 52.32 C ATOM 0 H ALA A 81 1.401 -0.778 -8.656 1.00 24.54 H new ATOM 0 HA ALA A 81 3.752 -1.589 -10.019 1.00 73.52 H new ATOM 0 HB1 ALA A 81 3.163 0.149 -11.636 1.00 52.32 H new ATOM 0 HB2 ALA A 81 1.782 -0.897 -11.229 1.00 52.32 H new ATOM 0 HB3 ALA A 81 1.896 0.738 -10.533 1.00 52.32 H new ATOM 234 N ALA A 82 3.826 1.249 -8.363 1.00 63.24 N ATOM 235 CA ALA A 82 4.716 2.252 -7.796 1.00 73.42 C ATOM 236 C ALA A 82 5.787 1.613 -6.911 1.00 45.41 C ATOM 237 O ALA A 82 6.922 2.094 -6.865 1.00 55.44 O ATOM 238 CB ALA A 82 3.937 3.298 -7.030 1.00 70.23 C ATOM 0 H ALA A 82 2.849 1.355 -8.090 1.00 63.24 H new ATOM 0 HA ALA A 82 5.223 2.746 -8.624 1.00 73.42 H new ATOM 0 HB1 ALA A 82 4.626 4.035 -6.617 1.00 70.23 H new ATOM 0 HB2 ALA A 82 3.236 3.793 -7.701 1.00 70.23 H new ATOM 0 HB3 ALA A 82 3.387 2.821 -6.219 1.00 70.23 H new ATOM 244 N ILE A 83 5.425 0.522 -6.222 1.00 35.34 N ATOM 245 CA ILE A 83 6.383 -0.239 -5.416 1.00 31.10 C ATOM 246 C ILE A 83 7.471 -0.812 -6.324 1.00 4.43 C ATOM 247 O ILE A 83 8.662 -0.679 -6.045 1.00 41.40 O ATOM 248 CB ILE A 83 5.705 -1.408 -4.628 1.00 63.25 C ATOM 249 CG1 ILE A 83 4.627 -0.869 -3.683 1.00 64.34 C ATOM 250 CG2 ILE A 83 6.751 -2.202 -3.835 1.00 4.21 C ATOM 251 CD1 ILE A 83 3.850 -1.937 -2.940 1.00 23.32 C ATOM 0 H ILE A 83 4.476 0.149 -6.208 1.00 35.34 H new ATOM 0 HA ILE A 83 6.811 0.448 -4.686 1.00 31.10 H new ATOM 0 HB ILE A 83 5.234 -2.075 -5.350 1.00 63.25 H new ATOM 0 HG12 ILE A 83 5.098 -0.208 -2.955 1.00 64.34 H new ATOM 0 HG13 ILE A 83 3.927 -0.263 -4.259 1.00 64.34 H new ATOM 0 HG21 ILE A 83 6.260 -3.011 -3.294 1.00 4.21 H new ATOM 0 HG22 ILE A 83 7.488 -2.619 -4.521 1.00 4.21 H new ATOM 0 HG23 ILE A 83 7.249 -1.541 -3.126 1.00 4.21 H new ATOM 0 HD11 ILE A 83 3.109 -1.465 -2.295 1.00 23.32 H new ATOM 0 HD12 ILE A 83 3.347 -2.586 -3.657 1.00 23.32 H new ATOM 0 HD13 ILE A 83 4.535 -2.529 -2.333 1.00 23.32 H new ATOM 263 N ARG A 84 7.042 -1.409 -7.439 1.00 61.10 N ATOM 264 CA ARG A 84 7.958 -2.005 -8.424 1.00 2.10 C ATOM 265 C ARG A 84 8.867 -0.934 -8.988 1.00 31.11 C ATOM 266 O ARG A 84 10.064 -1.138 -9.138 1.00 41.23 O ATOM 267 CB ARG A 84 7.194 -2.616 -9.600 1.00 72.01 C ATOM 268 CG ARG A 84 6.139 -3.628 -9.237 1.00 10.30 C ATOM 269 CD ARG A 84 5.359 -4.036 -10.471 1.00 33.42 C ATOM 270 NE ARG A 84 4.145 -4.785 -10.135 1.00 11.00 N ATOM 271 CZ ARG A 84 2.918 -4.467 -10.573 1.00 71.53 C ATOM 272 NH1 ARG A 84 2.758 -3.503 -11.474 1.00 41.32 N ATOM 273 NH2 ARG A 84 1.857 -5.134 -10.134 1.00 15.35 N ATOM 0 H ARG A 84 6.056 -1.494 -7.687 1.00 61.10 H new ATOM 0 HA ARG A 84 8.526 -2.781 -7.911 1.00 2.10 H new ATOM 0 HB2 ARG A 84 6.721 -1.810 -10.160 1.00 72.01 H new ATOM 0 HB3 ARG A 84 7.912 -3.091 -10.269 1.00 72.01 H new ATOM 0 HG2 ARG A 84 6.605 -4.504 -8.786 1.00 10.30 H new ATOM 0 HG3 ARG A 84 5.463 -3.208 -8.493 1.00 10.30 H new ATOM 0 HD2 ARG A 84 5.089 -3.146 -11.039 1.00 33.42 H new ATOM 0 HD3 ARG A 84 5.993 -4.645 -11.115 1.00 33.42 H new ATOM 0 HE ARG A 84 4.239 -5.600 -9.529 1.00 11.00 H new ATOM 0 HH11 ARG A 84 3.570 -3.002 -11.835 1.00 41.32 H new ATOM 0 HH12 ARG A 84 1.823 -3.264 -11.805 1.00 41.32 H new ATOM 0 HH21 ARG A 84 1.973 -5.892 -9.461 1.00 15.35 H new ATOM 0 HH22 ARG A 84 0.926 -4.889 -10.470 1.00 15.35 H new ATOM 287 N GLU A 85 8.288 0.214 -9.271 1.00 35.31 N ATOM 288 CA GLU A 85 9.005 1.318 -9.875 1.00 33.31 C ATOM 289 C GLU A 85 9.989 1.914 -8.914 1.00 34.51 C ATOM 290 O GLU A 85 11.069 2.273 -9.302 1.00 15.31 O ATOM 291 CB GLU A 85 8.055 2.379 -10.426 1.00 3.31 C ATOM 292 CG GLU A 85 7.036 1.824 -11.410 1.00 1.21 C ATOM 293 CD GLU A 85 7.663 1.048 -12.546 1.00 44.11 C ATOM 294 OE1 GLU A 85 7.681 1.544 -13.678 1.00 62.41 O ATOM 295 OE2 GLU A 85 8.130 -0.087 -12.340 1.00 33.31 O ATOM 0 H GLU A 85 7.304 0.409 -9.088 1.00 35.31 H new ATOM 0 HA GLU A 85 9.564 0.918 -10.721 1.00 33.31 H new ATOM 0 HB2 GLU A 85 7.529 2.851 -9.596 1.00 3.31 H new ATOM 0 HB3 GLU A 85 8.638 3.158 -10.918 1.00 3.31 H new ATOM 0 HG2 GLU A 85 6.341 1.176 -10.876 1.00 1.21 H new ATOM 0 HG3 GLU A 85 6.452 2.648 -11.821 1.00 1.21 H new ATOM 302 N TRP A 86 9.613 1.993 -7.660 1.00 4.23 N ATOM 303 CA TRP A 86 10.503 2.449 -6.604 1.00 31.21 C ATOM 304 C TRP A 86 11.659 1.453 -6.458 1.00 20.35 C ATOM 305 O TRP A 86 12.835 1.831 -6.330 1.00 62.31 O ATOM 306 CB TRP A 86 9.706 2.571 -5.298 1.00 33.01 C ATOM 307 CG TRP A 86 10.508 2.858 -4.063 1.00 10.31 C ATOM 308 CD1 TRP A 86 10.847 4.071 -3.559 1.00 45.14 C ATOM 309 CD2 TRP A 86 11.041 1.888 -3.163 1.00 72.32 C ATOM 310 NE1 TRP A 86 11.572 3.915 -2.406 1.00 44.10 N ATOM 311 CE2 TRP A 86 11.706 2.577 -2.144 1.00 13.00 C ATOM 312 CE3 TRP A 86 11.021 0.500 -3.140 1.00 40.23 C ATOM 313 CZ2 TRP A 86 12.350 1.916 -1.099 1.00 52.23 C ATOM 314 CZ3 TRP A 86 11.653 -0.154 -2.117 1.00 1.35 C ATOM 315 CH2 TRP A 86 12.313 0.551 -1.105 1.00 42.35 C ATOM 0 H TRP A 86 8.679 1.743 -7.336 1.00 4.23 H new ATOM 0 HA TRP A 86 10.920 3.426 -6.847 1.00 31.21 H new ATOM 0 HB2 TRP A 86 8.967 3.363 -5.419 1.00 33.01 H new ATOM 0 HB3 TRP A 86 9.156 1.643 -5.143 1.00 33.01 H new ATOM 0 HD1 TRP A 86 10.584 5.021 -4.001 1.00 45.14 H new ATOM 0 HE1 TRP A 86 11.950 4.672 -1.836 1.00 44.10 H new ATOM 0 HE3 TRP A 86 10.515 -0.055 -3.916 1.00 40.23 H new ATOM 0 HZ2 TRP A 86 12.857 2.461 -0.317 1.00 52.23 H new ATOM 0 HZ3 TRP A 86 11.642 -1.234 -2.091 1.00 1.35 H new ATOM 0 HH2 TRP A 86 12.803 0.005 -0.313 1.00 42.35 H new ATOM 326 N ALA A 87 11.320 0.193 -6.515 1.00 53.55 N ATOM 327 CA ALA A 87 12.284 -0.865 -6.425 1.00 15.11 C ATOM 328 C ALA A 87 13.233 -0.833 -7.630 1.00 60.34 C ATOM 329 O ALA A 87 14.413 -1.065 -7.479 1.00 64.54 O ATOM 330 CB ALA A 87 11.577 -2.197 -6.318 1.00 51.25 C ATOM 0 H ALA A 87 10.358 -0.128 -6.626 1.00 53.55 H new ATOM 0 HA ALA A 87 12.886 -0.724 -5.527 1.00 15.11 H new ATOM 0 HB1 ALA A 87 12.315 -2.996 -6.250 1.00 51.25 H new ATOM 0 HB2 ALA A 87 10.950 -2.205 -5.427 1.00 51.25 H new ATOM 0 HB3 ALA A 87 10.956 -2.351 -7.200 1.00 51.25 H new ATOM 336 N ARG A 88 12.711 -0.531 -8.819 1.00 32.53 N ATOM 337 CA ARG A 88 13.551 -0.405 -10.020 1.00 34.14 C ATOM 338 C ARG A 88 14.339 0.910 -10.001 1.00 53.24 C ATOM 339 O ARG A 88 15.455 0.979 -10.501 1.00 20.14 O ATOM 340 CB ARG A 88 12.742 -0.551 -11.342 1.00 13.45 C ATOM 341 CG ARG A 88 12.100 -1.929 -11.524 1.00 65.21 C ATOM 342 CD ARG A 88 11.600 -2.186 -12.957 1.00 65.34 C ATOM 343 NE ARG A 88 10.472 -1.331 -13.398 1.00 52.11 N ATOM 344 CZ ARG A 88 9.998 -1.288 -14.670 1.00 75.35 C ATOM 345 NH1 ARG A 88 10.510 -2.085 -15.608 1.00 64.25 N ATOM 346 NH2 ARG A 88 9.002 -0.474 -14.980 1.00 3.22 N ATOM 0 H ARG A 88 11.717 -0.369 -8.981 1.00 32.53 H new ATOM 0 HA ARG A 88 14.257 -1.235 -9.995 1.00 34.14 H new ATOM 0 HB2 ARG A 88 11.961 0.209 -11.365 1.00 13.45 H new ATOM 0 HB3 ARG A 88 13.404 -0.354 -12.186 1.00 13.45 H new ATOM 0 HG2 ARG A 88 12.825 -2.698 -11.257 1.00 65.21 H new ATOM 0 HG3 ARG A 88 11.263 -2.026 -10.832 1.00 65.21 H new ATOM 0 HD2 ARG A 88 12.433 -2.044 -13.646 1.00 65.34 H new ATOM 0 HD3 ARG A 88 11.296 -3.230 -13.036 1.00 65.34 H new ATOM 0 HE ARG A 88 10.023 -0.737 -12.701 1.00 52.11 H new ATOM 0 HH11 ARG A 88 11.262 -2.732 -15.372 1.00 64.25 H new ATOM 0 HH12 ARG A 88 10.149 -2.048 -16.561 1.00 64.25 H new ATOM 0 HH21 ARG A 88 8.589 0.123 -14.263 1.00 3.22 H new ATOM 0 HH22 ARG A 88 8.647 -0.443 -15.936 1.00 3.22 H new ATOM 360 N ARG A 89 13.734 1.932 -9.406 1.00 41.21 N ATOM 361 CA ARG A 89 14.328 3.270 -9.198 1.00 71.12 C ATOM 362 C ARG A 89 15.624 3.119 -8.414 1.00 11.32 C ATOM 363 O ARG A 89 16.638 3.752 -8.718 1.00 61.05 O ATOM 364 CB ARG A 89 13.318 4.100 -8.387 1.00 54.34 C ATOM 365 CG ARG A 89 13.660 5.543 -8.070 1.00 24.22 C ATOM 366 CD ARG A 89 12.566 6.109 -7.160 1.00 13.05 C ATOM 367 NE ARG A 89 12.727 7.532 -6.852 1.00 11.11 N ATOM 368 CZ ARG A 89 12.270 8.137 -5.738 1.00 60.51 C ATOM 369 NH1 ARG A 89 11.737 7.430 -4.750 1.00 62.44 N ATOM 370 NH2 ARG A 89 12.377 9.443 -5.607 1.00 32.00 N ATOM 0 H ARG A 89 12.785 1.861 -9.039 1.00 41.21 H new ATOM 0 HA ARG A 89 14.546 3.759 -10.147 1.00 71.12 H new ATOM 0 HB2 ARG A 89 12.372 4.094 -8.929 1.00 54.34 H new ATOM 0 HB3 ARG A 89 13.147 3.584 -7.442 1.00 54.34 H new ATOM 0 HG2 ARG A 89 14.631 5.604 -7.579 1.00 24.22 H new ATOM 0 HG3 ARG A 89 13.730 6.127 -8.988 1.00 24.22 H new ATOM 0 HD2 ARG A 89 11.597 5.958 -7.636 1.00 13.05 H new ATOM 0 HD3 ARG A 89 12.555 5.545 -6.228 1.00 13.05 H new ATOM 0 HE ARG A 89 13.222 8.108 -7.532 1.00 11.11 H new ATOM 0 HH11 ARG A 89 11.669 6.415 -4.828 1.00 62.44 H new ATOM 0 HH12 ARG A 89 11.395 7.901 -3.912 1.00 62.44 H new ATOM 0 HH21 ARG A 89 12.806 9.997 -6.349 1.00 32.00 H new ATOM 0 HH22 ARG A 89 12.031 9.901 -4.764 1.00 32.00 H new ATOM 384 N ASN A 90 15.564 2.279 -7.403 1.00 44.23 N ATOM 385 CA ASN A 90 16.726 1.940 -6.602 1.00 64.11 C ATOM 386 C ASN A 90 17.572 0.901 -7.310 1.00 31.23 C ATOM 387 O ASN A 90 18.746 1.122 -7.609 1.00 44.41 O ATOM 388 CB ASN A 90 16.304 1.420 -5.218 1.00 33.00 C ATOM 389 CG ASN A 90 15.795 2.508 -4.299 1.00 3.12 C ATOM 390 OD1 ASN A 90 16.572 3.161 -3.596 1.00 14.44 O ATOM 391 ND2 ASN A 90 14.509 2.694 -4.266 1.00 74.32 N ATOM 0 H ASN A 90 14.707 1.809 -7.111 1.00 44.23 H new ATOM 0 HA ASN A 90 17.318 2.845 -6.466 1.00 64.11 H new ATOM 0 HB2 ASN A 90 15.527 0.666 -5.342 1.00 33.00 H new ATOM 0 HB3 ASN A 90 17.155 0.926 -4.748 1.00 33.00 H new ATOM 0 HD21 ASN A 90 14.111 3.398 -3.645 1.00 74.32 H new ATOM 0 HD22 ASN A 90 13.897 2.135 -4.861 1.00 74.32 H new ATOM 398 N GLY A 91 16.960 -0.208 -7.610 1.00 44.23 N ATOM 399 CA GLY A 91 17.643 -1.302 -8.240 1.00 74.41 C ATOM 400 C GLY A 91 17.581 -2.532 -7.372 1.00 65.15 C ATOM 401 O GLY A 91 18.600 -3.163 -7.092 1.00 75.14 O ATOM 0 H GLY A 91 15.972 -0.380 -7.425 1.00 44.23 H new ATOM 0 HA2 GLY A 91 17.191 -1.511 -9.210 1.00 74.41 H new ATOM 0 HA3 GLY A 91 18.683 -1.032 -8.424 1.00 74.41 H new ATOM 405 N HIS A 92 16.396 -2.850 -6.906 1.00 63.12 N ATOM 406 CA HIS A 92 16.194 -4.016 -6.073 1.00 61.31 C ATOM 407 C HIS A 92 15.778 -5.171 -6.955 1.00 35.13 C ATOM 408 O HIS A 92 15.425 -4.964 -8.130 1.00 1.12 O ATOM 409 CB HIS A 92 15.116 -3.778 -4.983 1.00 5.44 C ATOM 410 CG HIS A 92 15.392 -2.637 -4.031 1.00 2.11 C ATOM 411 ND1 HIS A 92 16.602 -2.415 -3.423 1.00 73.33 N ATOM 412 CD2 HIS A 92 14.580 -1.640 -3.606 1.00 71.31 C ATOM 413 CE1 HIS A 92 16.501 -1.322 -2.672 1.00 72.11 C ATOM 414 NE2 HIS A 92 15.288 -0.806 -2.744 1.00 35.10 N ATOM 0 H HIS A 92 15.549 -2.313 -7.091 1.00 63.12 H new ATOM 0 HA HIS A 92 17.130 -4.236 -5.559 1.00 61.31 H new ATOM 0 HB2 HIS A 92 14.161 -3.594 -5.476 1.00 5.44 H new ATOM 0 HB3 HIS A 92 15.004 -4.693 -4.402 1.00 5.44 H new ATOM 0 HD2 HIS A 92 13.546 -1.512 -3.891 1.00 71.31 H new ATOM 0 HE1 HIS A 92 17.306 -0.911 -2.081 1.00 72.11 H new ATOM 0 HE2 HIS A 92 14.942 0.028 -2.269 1.00 35.10 H new ATOM 422 N ASN A 93 15.813 -6.369 -6.421 1.00 10.15 N ATOM 423 CA ASN A 93 15.429 -7.553 -7.179 1.00 11.55 C ATOM 424 C ASN A 93 13.918 -7.650 -7.261 1.00 20.41 C ATOM 425 O ASN A 93 13.268 -8.198 -6.375 1.00 1.52 O ATOM 426 CB ASN A 93 16.011 -8.846 -6.579 1.00 11.25 C ATOM 427 CG ASN A 93 17.525 -8.876 -6.546 1.00 22.05 C ATOM 428 OD1 ASN A 93 18.144 -8.433 -5.576 1.00 4.43 O ATOM 429 ND2 ASN A 93 18.136 -9.429 -7.560 1.00 51.22 N ATOM 0 H ASN A 93 16.103 -6.558 -5.462 1.00 10.15 H new ATOM 0 HA ASN A 93 15.845 -7.446 -8.181 1.00 11.55 H new ATOM 0 HB2 ASN A 93 15.632 -8.967 -5.564 1.00 11.25 H new ATOM 0 HB3 ASN A 93 15.652 -9.698 -7.157 1.00 11.25 H new ATOM 0 HD21 ASN A 93 19.153 -9.504 -7.564 1.00 51.22 H new ATOM 0 HD22 ASN A 93 17.596 -9.786 -8.348 1.00 51.22 H new ATOM 436 N VAL A 94 13.365 -7.064 -8.291 1.00 35.31 N ATOM 437 CA VAL A 94 11.933 -7.048 -8.483 1.00 2.31 C ATOM 438 C VAL A 94 11.493 -8.299 -9.212 1.00 52.12 C ATOM 439 O VAL A 94 10.648 -9.049 -8.717 1.00 53.10 O ATOM 440 CB VAL A 94 11.479 -5.822 -9.318 1.00 52.14 C ATOM 441 CG1 VAL A 94 9.957 -5.713 -9.361 1.00 22.54 C ATOM 442 CG2 VAL A 94 12.099 -4.547 -8.796 1.00 20.25 C ATOM 0 H VAL A 94 13.891 -6.584 -9.021 1.00 35.31 H new ATOM 0 HA VAL A 94 11.478 -6.995 -7.494 1.00 2.31 H new ATOM 0 HB VAL A 94 11.830 -5.971 -10.339 1.00 52.14 H new ATOM 0 HG11 VAL A 94 9.671 -4.844 -9.954 1.00 22.54 H new ATOM 0 HG12 VAL A 94 9.540 -6.613 -9.813 1.00 22.54 H new ATOM 0 HG13 VAL A 94 9.571 -5.604 -8.347 1.00 22.54 H new ATOM 0 HG21 VAL A 94 11.763 -3.705 -9.401 1.00 20.25 H new ATOM 0 HG22 VAL A 94 11.797 -4.393 -7.760 1.00 20.25 H new ATOM 0 HG23 VAL A 94 13.185 -4.622 -8.850 1.00 20.25 H new ATOM 452 N SER A 95 12.111 -8.529 -10.366 1.00 23.31 N ATOM 453 CA SER A 95 11.743 -9.584 -11.280 1.00 30.42 C ATOM 454 C SER A 95 10.310 -9.350 -11.762 1.00 1.14 C ATOM 455 O SER A 95 9.354 -9.993 -11.304 1.00 33.33 O ATOM 456 CB SER A 95 11.945 -10.970 -10.656 1.00 33.11 C ATOM 457 OG SER A 95 13.280 -11.096 -10.176 1.00 41.31 O ATOM 0 H SER A 95 12.899 -7.969 -10.692 1.00 23.31 H new ATOM 0 HA SER A 95 12.402 -9.560 -12.148 1.00 30.42 H new ATOM 0 HB2 SER A 95 11.240 -11.116 -9.838 1.00 33.11 H new ATOM 0 HB3 SER A 95 11.741 -11.744 -11.395 1.00 33.11 H new ATOM 0 HG SER A 95 13.402 -11.983 -9.777 1.00 41.31 H new ATOM 463 N THR A 96 10.187 -8.339 -12.609 1.00 40.03 N ATOM 464 CA THR A 96 8.934 -7.879 -13.153 1.00 43.01 C ATOM 465 C THR A 96 8.148 -8.960 -13.904 1.00 70.11 C ATOM 466 O THR A 96 8.435 -9.274 -15.076 1.00 42.42 O ATOM 467 CB THR A 96 9.160 -6.644 -14.040 1.00 52.20 C ATOM 468 OG1 THR A 96 10.337 -6.848 -14.860 1.00 11.52 O ATOM 469 CG2 THR A 96 9.333 -5.389 -13.192 1.00 24.02 C ATOM 0 H THR A 96 10.988 -7.803 -12.943 1.00 40.03 H new ATOM 0 HA THR A 96 8.312 -7.606 -12.301 1.00 43.01 H new ATOM 0 HB THR A 96 8.286 -6.508 -14.677 1.00 52.20 H new ATOM 0 HG1 THR A 96 10.481 -6.062 -15.427 1.00 11.52 H new ATOM 0 HG21 THR A 96 9.491 -4.529 -13.843 1.00 24.02 H new ATOM 0 HG22 THR A 96 8.437 -5.229 -12.591 1.00 24.02 H new ATOM 0 HG23 THR A 96 10.194 -5.510 -12.535 1.00 24.02 H new ATOM 477 N ARG A 97 7.203 -9.535 -13.199 1.00 23.31 N ATOM 478 CA ARG A 97 6.284 -10.533 -13.706 1.00 22.13 C ATOM 479 C ARG A 97 4.972 -10.374 -12.979 1.00 33.00 C ATOM 480 O ARG A 97 4.043 -9.751 -13.486 1.00 3.41 O ATOM 481 CB ARG A 97 6.804 -11.963 -13.503 1.00 43.33 C ATOM 482 CG ARG A 97 7.997 -12.351 -14.337 1.00 50.32 C ATOM 483 CD ARG A 97 8.428 -13.772 -14.041 1.00 61.44 C ATOM 484 NE ARG A 97 8.842 -13.952 -12.646 1.00 51.21 N ATOM 485 CZ ARG A 97 10.115 -14.076 -12.250 1.00 44.44 C ATOM 486 NH1 ARG A 97 11.109 -13.921 -13.132 1.00 1.12 N ATOM 487 NH2 ARG A 97 10.385 -14.350 -10.981 1.00 65.21 N ATOM 0 H ARG A 97 7.045 -9.313 -12.216 1.00 23.31 H new ATOM 0 HA ARG A 97 6.169 -10.380 -14.779 1.00 22.13 H new ATOM 0 HB2 ARG A 97 7.063 -12.090 -12.452 1.00 43.33 H new ATOM 0 HB3 ARG A 97 5.993 -12.658 -13.718 1.00 43.33 H new ATOM 0 HG2 ARG A 97 7.752 -12.254 -15.395 1.00 50.32 H new ATOM 0 HG3 ARG A 97 8.822 -11.668 -14.137 1.00 50.32 H new ATOM 0 HD2 ARG A 97 7.606 -14.452 -14.264 1.00 61.44 H new ATOM 0 HD3 ARG A 97 9.253 -14.043 -14.700 1.00 61.44 H new ATOM 0 HE ARG A 97 8.114 -13.985 -11.932 1.00 51.21 H new ATOM 0 HH11 ARG A 97 10.897 -13.708 -14.107 1.00 1.12 H new ATOM 0 HH12 ARG A 97 12.079 -14.016 -12.830 1.00 1.12 H new ATOM 0 HH21 ARG A 97 9.624 -14.465 -10.311 1.00 65.21 H new ATOM 0 HH22 ARG A 97 11.353 -14.445 -10.675 1.00 65.21 H new ATOM 501 N GLY A 98 4.912 -10.903 -11.770 1.00 0.41 N ATOM 502 CA GLY A 98 3.730 -10.770 -10.967 1.00 33.42 C ATOM 503 C GLY A 98 4.020 -11.028 -9.515 1.00 14.13 C ATOM 504 O GLY A 98 3.191 -11.570 -8.801 1.00 35.22 O ATOM 0 H GLY A 98 5.670 -11.426 -11.332 1.00 0.41 H new ATOM 0 HA2 GLY A 98 3.320 -9.767 -11.085 1.00 33.42 H new ATOM 0 HA3 GLY A 98 2.970 -11.469 -11.317 1.00 33.42 H new ATOM 508 N ARG A 99 5.197 -10.628 -9.073 1.00 25.14 N ATOM 509 CA ARG A 99 5.620 -10.841 -7.699 1.00 22.44 C ATOM 510 C ARG A 99 6.434 -9.668 -7.205 1.00 74.25 C ATOM 511 O ARG A 99 7.041 -8.953 -8.012 1.00 44.05 O ATOM 512 CB ARG A 99 6.385 -12.183 -7.553 1.00 21.00 C ATOM 513 CG ARG A 99 7.608 -12.366 -8.451 1.00 4.45 C ATOM 514 CD ARG A 99 8.833 -11.591 -7.990 1.00 54.21 C ATOM 515 NE ARG A 99 9.362 -12.089 -6.716 1.00 64.33 N ATOM 516 CZ ARG A 99 10.564 -11.793 -6.207 1.00 23.42 C ATOM 517 NH1 ARG A 99 11.326 -10.856 -6.766 1.00 71.12 N ATOM 518 NH2 ARG A 99 10.969 -12.398 -5.099 1.00 5.32 N ATOM 0 H ARG A 99 5.886 -10.148 -9.652 1.00 25.14 H new ATOM 0 HA ARG A 99 4.732 -10.911 -7.071 1.00 22.44 H new ATOM 0 HB2 ARG A 99 6.704 -12.284 -6.516 1.00 21.00 H new ATOM 0 HB3 ARG A 99 5.689 -12.997 -7.753 1.00 21.00 H new ATOM 0 HG2 ARG A 99 7.857 -13.426 -8.497 1.00 4.45 H new ATOM 0 HG3 ARG A 99 7.353 -12.054 -9.464 1.00 4.45 H new ATOM 0 HD2 ARG A 99 9.609 -11.656 -8.753 1.00 54.21 H new ATOM 0 HD3 ARG A 99 8.575 -10.537 -7.886 1.00 54.21 H new ATOM 0 HE ARG A 99 8.765 -12.712 -6.173 1.00 64.33 H new ATOM 0 HH11 ARG A 99 10.996 -10.355 -7.591 1.00 71.12 H new ATOM 0 HH12 ARG A 99 12.240 -10.639 -6.370 1.00 71.12 H new ATOM 0 HH21 ARG A 99 10.366 -13.082 -4.642 1.00 5.32 H new ATOM 0 HH22 ARG A 99 11.883 -12.179 -4.703 1.00 5.32 H new ATOM 532 N ILE A 100 6.414 -9.441 -5.917 1.00 25.33 N ATOM 533 CA ILE A 100 7.202 -8.395 -5.290 1.00 62.41 C ATOM 534 C ILE A 100 7.655 -8.915 -3.934 1.00 54.31 C ATOM 535 O ILE A 100 6.844 -9.499 -3.209 1.00 65.42 O ATOM 536 CB ILE A 100 6.385 -7.075 -5.031 1.00 3.52 C ATOM 537 CG1 ILE A 100 5.743 -6.534 -6.313 1.00 32.33 C ATOM 538 CG2 ILE A 100 7.296 -6.009 -4.420 1.00 53.43 C ATOM 539 CD1 ILE A 100 4.875 -5.302 -6.108 1.00 3.11 C ATOM 0 H ILE A 100 5.847 -9.979 -5.262 1.00 25.33 H new ATOM 0 HA ILE A 100 8.025 -8.154 -5.962 1.00 62.41 H new ATOM 0 HB ILE A 100 5.581 -7.319 -4.336 1.00 3.52 H new ATOM 0 HG12 ILE A 100 6.531 -6.294 -7.026 1.00 32.33 H new ATOM 0 HG13 ILE A 100 5.136 -7.321 -6.761 1.00 32.33 H new ATOM 0 HG21 ILE A 100 6.723 -5.099 -4.244 1.00 53.43 H new ATOM 0 HG22 ILE A 100 7.699 -6.373 -3.475 1.00 53.43 H new ATOM 0 HG23 ILE A 100 8.116 -5.795 -5.105 1.00 53.43 H new ATOM 0 HD11 ILE A 100 4.460 -4.986 -7.065 1.00 3.11 H new ATOM 0 HD12 ILE A 100 4.063 -5.539 -5.421 1.00 3.11 H new ATOM 0 HD13 ILE A 100 5.479 -4.497 -5.691 1.00 3.11 H new ATOM 551 N PRO A 101 8.949 -8.779 -3.590 1.00 24.22 N ATOM 552 CA PRO A 101 9.433 -9.114 -2.255 1.00 10.32 C ATOM 553 C PRO A 101 8.681 -8.324 -1.193 1.00 50.44 C ATOM 554 O PRO A 101 8.551 -7.097 -1.289 1.00 25.40 O ATOM 555 CB PRO A 101 10.908 -8.702 -2.289 1.00 53.21 C ATOM 556 CG PRO A 101 11.277 -8.739 -3.728 1.00 74.30 C ATOM 557 CD PRO A 101 10.043 -8.329 -4.477 1.00 51.21 C ATOM 0 HA PRO A 101 9.291 -10.166 -2.007 1.00 10.32 H new ATOM 0 HB2 PRO A 101 11.051 -7.706 -1.869 1.00 53.21 H new ATOM 0 HB3 PRO A 101 11.524 -9.386 -1.705 1.00 53.21 H new ATOM 0 HG2 PRO A 101 12.105 -8.061 -3.937 1.00 74.30 H new ATOM 0 HG3 PRO A 101 11.600 -9.737 -4.023 1.00 74.30 H new ATOM 0 HD2 PRO A 101 10.011 -7.252 -4.643 1.00 51.21 H new ATOM 0 HD3 PRO A 101 9.989 -8.804 -5.457 1.00 51.21 H new ATOM 565 N ALA A 102 8.187 -9.029 -0.194 1.00 34.54 N ATOM 566 CA ALA A 102 7.441 -8.433 0.909 1.00 55.45 C ATOM 567 C ALA A 102 8.318 -7.442 1.642 1.00 20.44 C ATOM 568 O ALA A 102 7.849 -6.410 2.121 1.00 72.42 O ATOM 569 CB ALA A 102 6.942 -9.512 1.855 1.00 34.43 C ATOM 0 H ALA A 102 8.290 -10.041 -0.120 1.00 34.54 H new ATOM 0 HA ALA A 102 6.574 -7.906 0.510 1.00 55.45 H new ATOM 0 HB1 ALA A 102 6.387 -9.051 2.672 1.00 34.43 H new ATOM 0 HB2 ALA A 102 6.289 -10.197 1.314 1.00 34.43 H new ATOM 0 HB3 ALA A 102 7.791 -10.063 2.258 1.00 34.43 H new ATOM 575 N ASP A 103 9.606 -7.749 1.673 1.00 21.32 N ATOM 576 CA ASP A 103 10.603 -6.877 2.268 1.00 13.34 C ATOM 577 C ASP A 103 10.691 -5.591 1.493 1.00 50.34 C ATOM 578 O ASP A 103 10.809 -4.523 2.074 1.00 30.44 O ATOM 579 CB ASP A 103 11.975 -7.554 2.344 1.00 4.32 C ATOM 580 CG ASP A 103 11.997 -8.678 3.338 1.00 2.12 C ATOM 581 OD1 ASP A 103 11.814 -9.854 2.943 1.00 51.42 O ATOM 582 OD2 ASP A 103 12.143 -8.409 4.549 1.00 51.30 O ATOM 0 H ASP A 103 9.988 -8.612 1.285 1.00 21.32 H new ATOM 0 HA ASP A 103 10.291 -6.658 3.289 1.00 13.34 H new ATOM 0 HB2 ASP A 103 12.245 -7.936 1.360 1.00 4.32 H new ATOM 0 HB3 ASP A 103 12.729 -6.815 2.617 1.00 4.32 H new ATOM 587 N VAL A 104 10.565 -5.696 0.174 1.00 74.34 N ATOM 588 CA VAL A 104 10.575 -4.523 -0.694 1.00 70.42 C ATOM 589 C VAL A 104 9.309 -3.689 -0.476 1.00 4.33 C ATOM 590 O VAL A 104 9.376 -2.465 -0.365 1.00 71.44 O ATOM 591 CB VAL A 104 10.747 -4.921 -2.196 1.00 52.44 C ATOM 592 CG1 VAL A 104 10.341 -3.789 -3.136 1.00 65.15 C ATOM 593 CG2 VAL A 104 12.196 -5.304 -2.461 1.00 42.42 C ATOM 0 H VAL A 104 10.455 -6.583 -0.318 1.00 74.34 H new ATOM 0 HA VAL A 104 11.437 -3.911 -0.428 1.00 70.42 H new ATOM 0 HB VAL A 104 10.091 -5.769 -2.391 1.00 52.44 H new ATOM 0 HG11 VAL A 104 10.476 -4.108 -4.169 1.00 65.15 H new ATOM 0 HG12 VAL A 104 9.294 -3.535 -2.969 1.00 65.15 H new ATOM 0 HG13 VAL A 104 10.962 -2.915 -2.942 1.00 65.15 H new ATOM 0 HG21 VAL A 104 12.313 -5.581 -3.509 1.00 42.42 H new ATOM 0 HG22 VAL A 104 12.843 -4.457 -2.235 1.00 42.42 H new ATOM 0 HG23 VAL A 104 12.470 -6.149 -1.829 1.00 42.42 H new ATOM 603 N ILE A 105 8.177 -4.367 -0.368 1.00 60.10 N ATOM 604 CA ILE A 105 6.888 -3.717 -0.119 1.00 41.02 C ATOM 605 C ILE A 105 6.931 -2.939 1.191 1.00 55.14 C ATOM 606 O ILE A 105 6.612 -1.751 1.235 1.00 21.05 O ATOM 607 CB ILE A 105 5.737 -4.763 -0.059 1.00 54.14 C ATOM 608 CG1 ILE A 105 5.638 -5.501 -1.393 1.00 15.32 C ATOM 609 CG2 ILE A 105 4.399 -4.103 0.301 1.00 63.23 C ATOM 610 CD1 ILE A 105 4.612 -6.620 -1.418 1.00 32.44 C ATOM 0 H ILE A 105 8.120 -5.382 -0.449 1.00 60.10 H new ATOM 0 HA ILE A 105 6.697 -3.031 -0.944 1.00 41.02 H new ATOM 0 HB ILE A 105 5.966 -5.482 0.728 1.00 54.14 H new ATOM 0 HG12 ILE A 105 5.392 -4.782 -2.174 1.00 15.32 H new ATOM 0 HG13 ILE A 105 6.616 -5.916 -1.638 1.00 15.32 H new ATOM 0 HG21 ILE A 105 3.617 -4.861 0.334 1.00 63.23 H new ATOM 0 HG22 ILE A 105 4.481 -3.623 1.276 1.00 63.23 H new ATOM 0 HG23 ILE A 105 4.148 -3.356 -0.452 1.00 63.23 H new ATOM 0 HD11 ILE A 105 4.609 -7.089 -2.402 1.00 32.44 H new ATOM 0 HD12 ILE A 105 4.866 -7.364 -0.663 1.00 32.44 H new ATOM 0 HD13 ILE A 105 3.623 -6.212 -1.207 1.00 32.44 H new ATOM 622 N ASP A 106 7.385 -3.593 2.235 1.00 14.12 N ATOM 623 CA ASP A 106 7.438 -2.979 3.551 1.00 10.42 C ATOM 624 C ASP A 106 8.448 -1.844 3.576 1.00 60.40 C ATOM 625 O ASP A 106 8.210 -0.790 4.191 1.00 65.42 O ATOM 626 CB ASP A 106 7.760 -4.017 4.615 1.00 21.04 C ATOM 627 CG ASP A 106 7.796 -3.423 5.993 1.00 25.12 C ATOM 628 OD1 ASP A 106 6.730 -3.036 6.510 1.00 41.45 O ATOM 629 OD2 ASP A 106 8.886 -3.362 6.594 1.00 43.13 O ATOM 0 H ASP A 106 7.725 -4.554 2.203 1.00 14.12 H new ATOM 0 HA ASP A 106 6.456 -2.560 3.773 1.00 10.42 H new ATOM 0 HB2 ASP A 106 7.014 -4.811 4.583 1.00 21.04 H new ATOM 0 HB3 ASP A 106 8.724 -4.475 4.393 1.00 21.04 H new ATOM 634 N ALA A 107 9.554 -2.040 2.866 1.00 72.54 N ATOM 635 CA ALA A 107 10.583 -1.027 2.740 1.00 64.20 C ATOM 636 C ALA A 107 10.016 0.202 2.056 1.00 30.44 C ATOM 637 O ALA A 107 10.257 1.322 2.494 1.00 25.32 O ATOM 638 CB ALA A 107 11.762 -1.563 1.955 1.00 54.02 C ATOM 0 H ALA A 107 9.757 -2.905 2.365 1.00 72.54 H new ATOM 0 HA ALA A 107 10.928 -0.753 3.737 1.00 64.20 H new ATOM 0 HB1 ALA A 107 12.525 -0.789 1.870 1.00 54.02 H new ATOM 0 HB2 ALA A 107 12.179 -2.428 2.470 1.00 54.02 H new ATOM 0 HB3 ALA A 107 11.432 -1.858 0.959 1.00 54.02 H new ATOM 644 N TYR A 108 9.246 -0.025 1.004 1.00 12.43 N ATOM 645 CA TYR A 108 8.570 1.027 0.257 1.00 25.11 C ATOM 646 C TYR A 108 7.628 1.812 1.164 1.00 70.11 C ATOM 647 O TYR A 108 7.611 3.044 1.136 1.00 21.21 O ATOM 648 CB TYR A 108 7.790 0.411 -0.923 1.00 43.44 C ATOM 649 CG TYR A 108 6.899 1.382 -1.675 1.00 51.44 C ATOM 650 CD1 TYR A 108 7.389 2.120 -2.724 1.00 44.40 C ATOM 651 CD2 TYR A 108 5.566 1.553 -1.322 1.00 2.12 C ATOM 652 CE1 TYR A 108 6.590 3.006 -3.407 1.00 43.30 C ATOM 653 CE2 TYR A 108 4.759 2.434 -1.999 1.00 21.12 C ATOM 654 CZ TYR A 108 5.275 3.160 -3.038 1.00 65.34 C ATOM 655 OH TYR A 108 4.472 4.053 -3.709 1.00 70.11 O ATOM 0 H TYR A 108 9.069 -0.961 0.638 1.00 12.43 H new ATOM 0 HA TYR A 108 9.319 1.717 -0.132 1.00 25.11 H new ATOM 0 HB2 TYR A 108 8.503 -0.023 -1.624 1.00 43.44 H new ATOM 0 HB3 TYR A 108 7.175 -0.407 -0.546 1.00 43.44 H new ATOM 0 HD1 TYR A 108 8.421 2.002 -3.018 1.00 44.40 H new ATOM 0 HD2 TYR A 108 5.157 0.983 -0.501 1.00 2.12 H new ATOM 0 HE1 TYR A 108 6.994 3.578 -4.229 1.00 43.30 H new ATOM 0 HE2 TYR A 108 3.724 2.553 -1.713 1.00 21.12 H new ATOM 0 HH TYR A 108 3.572 4.038 -3.323 1.00 70.11 H new ATOM 665 N HIS A 109 6.864 1.091 1.970 1.00 23.34 N ATOM 666 CA HIS A 109 5.916 1.705 2.900 1.00 11.12 C ATOM 667 C HIS A 109 6.617 2.428 4.047 1.00 45.22 C ATOM 668 O HIS A 109 6.045 3.323 4.662 1.00 70.54 O ATOM 669 CB HIS A 109 4.890 0.684 3.432 1.00 50.50 C ATOM 670 CG HIS A 109 3.812 0.315 2.441 1.00 32.53 C ATOM 671 ND1 HIS A 109 2.484 0.648 2.597 1.00 23.12 N ATOM 672 CD2 HIS A 109 3.880 -0.381 1.280 1.00 62.20 C ATOM 673 CE1 HIS A 109 1.803 0.161 1.560 1.00 74.33 C ATOM 674 NE2 HIS A 109 2.606 -0.475 0.724 1.00 11.33 N ATOM 0 H HIS A 109 6.879 0.072 2.002 1.00 23.34 H new ATOM 0 HA HIS A 109 5.370 2.457 2.330 1.00 11.12 H new ATOM 0 HB2 HIS A 109 5.417 -0.222 3.732 1.00 50.50 H new ATOM 0 HB3 HIS A 109 4.421 1.091 4.328 1.00 50.50 H new ATOM 0 HD2 HIS A 109 4.780 -0.797 0.853 1.00 62.20 H new ATOM 0 HE1 HIS A 109 0.738 0.271 1.421 1.00 74.33 H new ATOM 0 HE2 HIS A 109 2.347 -0.938 -0.147 1.00 11.33 H new ATOM 682 N ALA A 110 7.836 2.026 4.349 1.00 41.32 N ATOM 683 CA ALA A 110 8.622 2.703 5.369 1.00 44.14 C ATOM 684 C ALA A 110 9.400 3.879 4.763 1.00 3.23 C ATOM 685 O ALA A 110 9.815 4.807 5.474 1.00 33.25 O ATOM 686 CB ALA A 110 9.576 1.727 6.038 1.00 34.24 C ATOM 0 H ALA A 110 8.305 1.236 3.906 1.00 41.32 H new ATOM 0 HA ALA A 110 7.939 3.095 6.123 1.00 44.14 H new ATOM 0 HB1 ALA A 110 10.157 2.249 6.798 1.00 34.24 H new ATOM 0 HB2 ALA A 110 9.006 0.923 6.505 1.00 34.24 H new ATOM 0 HB3 ALA A 110 10.250 1.308 5.291 1.00 34.24 H new ATOM 692 N ALA A 111 9.604 3.829 3.464 1.00 4.21 N ATOM 693 CA ALA A 111 10.347 4.851 2.747 1.00 74.00 C ATOM 694 C ALA A 111 9.464 5.987 2.274 1.00 62.31 C ATOM 695 O ALA A 111 8.243 5.843 2.135 1.00 20.31 O ATOM 696 CB ALA A 111 11.067 4.249 1.554 1.00 44.31 C ATOM 0 H ALA A 111 9.258 3.075 2.870 1.00 4.21 H new ATOM 0 HA ALA A 111 11.071 5.259 3.453 1.00 74.00 H new ATOM 0 HB1 ALA A 111 11.618 5.030 1.030 1.00 44.31 H new ATOM 0 HB2 ALA A 111 11.762 3.483 1.897 1.00 44.31 H new ATOM 0 HB3 ALA A 111 10.339 3.802 0.877 1.00 44.31 H new ATOM 702 N ASP A 112 10.095 7.104 2.056 1.00 14.53 N ATOM 703 CA ASP A 112 9.489 8.281 1.490 1.00 64.51 C ATOM 704 C ASP A 112 10.505 8.883 0.552 1.00 73.15 C ATOM 705 O ASP A 112 11.385 9.631 1.002 1.00 14.44 O ATOM 706 CB ASP A 112 9.061 9.286 2.584 1.00 71.52 C ATOM 707 CG ASP A 112 8.622 10.641 2.029 1.00 42.23 C ATOM 708 OD1 ASP A 112 7.523 10.752 1.440 1.00 44.03 O ATOM 709 OD2 ASP A 112 9.353 11.638 2.215 1.00 14.43 O ATOM 710 OXT ASP A 112 10.499 8.527 -0.630 1.00 38.56 O ATOM 0 H ASP A 112 11.084 7.228 2.275 1.00 14.53 H new ATOM 0 HA ASP A 112 8.575 8.022 0.955 1.00 64.51 H new ATOM 0 HB2 ASP A 112 8.242 8.856 3.161 1.00 71.52 H new ATOM 0 HB3 ASP A 112 9.892 9.436 3.273 1.00 71.52 H new TER 715 ASP A 112