USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 178:sc= 1.24 (180deg=1.23) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 81:sc= 1.28 USER MOD Single : A 14 SER OG : rot 79:sc= 0.52 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.819 20.496 20.555 1.00 0.00 N ATOM 2 CA ALA A 1 18.891 20.331 21.556 1.00 0.00 C ATOM 3 C ALA A 1 19.042 21.588 22.411 1.00 0.00 C ATOM 4 O ALA A 1 18.624 22.670 22.006 1.00 0.00 O ATOM 5 CB ALA A 1 20.208 19.925 20.881 1.00 0.00 C ATOM 0 H1 ALA A 1 17.760 19.641 19.966 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.911 20.646 21.040 1.00 0.00 H new ATOM 0 H3 ALA A 1 18.029 21.318 19.953 1.00 0.00 H new ATOM 0 HA ALA A 1 18.612 19.522 22.231 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.984 19.809 21.638 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.071 18.981 20.354 1.00 0.00 H new ATOM 0 HB3 ALA A 1 20.506 20.697 20.171 1.00 0.00 H new ATOM 13 N PHE A 2 19.619 21.449 23.605 1.00 0.00 N ATOM 14 CA PHE A 2 19.821 22.522 24.584 1.00 0.00 C ATOM 15 C PHE A 2 21.099 23.344 24.288 1.00 0.00 C ATOM 16 O PHE A 2 22.023 22.852 23.625 1.00 0.00 O ATOM 17 CB PHE A 2 19.736 21.868 25.982 1.00 0.00 C ATOM 18 CG PHE A 2 20.774 22.307 26.978 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.103 21.888 26.803 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.426 23.126 28.060 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.095 22.321 27.688 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.417 23.527 28.970 1.00 0.00 C ATOM 23 CZ PHE A 2 22.753 23.132 28.785 1.00 0.00 C ATOM 0 H PHE A 2 19.973 20.550 23.931 1.00 0.00 H new ATOM 0 HA PHE A 2 19.046 23.286 24.528 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.750 22.075 26.399 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.811 20.787 25.861 1.00 0.00 H new ATOM 0 HD1 PHE A 2 22.359 21.231 25.985 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.403 23.446 28.193 1.00 0.00 H new ATOM 0 HE1 PHE A 2 24.124 22.033 27.529 1.00 0.00 H new ATOM 0 HE2 PHE A 2 21.151 24.142 29.817 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.514 23.450 29.482 1.00 0.00 H new ATOM 33 N CYS A 3 21.159 24.587 24.781 1.00 0.00 N ATOM 34 CA CYS A 3 22.287 25.511 24.599 1.00 0.00 C ATOM 35 C CYS A 3 23.023 25.849 25.910 1.00 0.00 C ATOM 36 O CYS A 3 22.411 25.943 26.974 1.00 0.00 O ATOM 37 CB CYS A 3 21.785 26.823 23.973 1.00 0.00 C ATOM 38 SG CYS A 3 21.063 26.743 22.311 1.00 0.00 S ATOM 0 H CYS A 3 20.402 24.990 25.334 1.00 0.00 H new ATOM 0 HA CYS A 3 22.996 25.001 23.947 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.038 27.250 24.643 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.621 27.521 23.942 1.00 0.00 H new ATOM 43 N ASN A 4 24.306 26.213 25.814 1.00 0.00 N ATOM 44 CA ASN A 4 25.112 26.789 26.904 1.00 0.00 C ATOM 45 C ASN A 4 24.793 28.294 27.103 1.00 0.00 C ATOM 46 O ASN A 4 25.678 29.126 27.322 1.00 0.00 O ATOM 47 CB ASN A 4 26.604 26.511 26.635 1.00 0.00 C ATOM 48 CG ASN A 4 26.942 25.033 26.535 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.499 24.573 25.542 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.622 24.229 27.522 1.00 0.00 N ATOM 0 H ASN A 4 24.833 26.113 24.947 1.00 0.00 H new ATOM 0 HA ASN A 4 24.854 26.310 27.848 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.895 27.005 25.708 1.00 0.00 H new ATOM 0 HB3 ASN A 4 27.197 26.957 27.433 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.836 23.234 27.459 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.159 24.599 28.352 1.00 0.00 H new ATOM 57 N LEU A 5 23.506 28.659 27.012 1.00 0.00 N ATOM 58 CA LEU A 5 23.027 30.040 26.899 1.00 0.00 C ATOM 59 C LEU A 5 23.475 30.961 28.044 1.00 0.00 C ATOM 60 O LEU A 5 23.761 32.131 27.789 1.00 0.00 O ATOM 61 CB LEU A 5 21.495 30.019 26.715 1.00 0.00 C ATOM 62 CG LEU A 5 20.887 31.311 26.129 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.382 31.594 24.709 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.365 31.212 26.100 1.00 0.00 C ATOM 0 H LEU A 5 22.747 27.977 27.015 1.00 0.00 H new ATOM 0 HA LEU A 5 23.495 30.485 26.021 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.235 29.185 26.063 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.031 29.824 27.682 1.00 0.00 H new ATOM 0 HG LEU A 5 21.206 32.128 26.776 1.00 0.00 H new ATOM 0 HD11 LEU A 5 20.926 32.513 24.341 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.466 31.705 24.717 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.107 30.766 24.056 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.949 32.130 25.685 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.067 30.366 25.481 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.990 31.070 27.114 1.00 0.00 H new ATOM 76 N ARG A 6 23.649 30.438 29.266 1.00 0.00 N ATOM 77 CA ARG A 6 24.145 31.188 30.429 1.00 0.00 C ATOM 78 C ARG A 6 25.537 31.797 30.205 1.00 0.00 C ATOM 79 O ARG A 6 25.786 32.915 30.660 1.00 0.00 O ATOM 80 CB ARG A 6 24.088 30.287 31.679 1.00 0.00 C ATOM 81 CG ARG A 6 24.931 28.997 31.574 1.00 0.00 C ATOM 82 CD ARG A 6 24.911 28.158 32.857 1.00 0.00 C ATOM 83 NE ARG A 6 25.536 28.898 33.963 1.00 0.00 N ATOM 84 CZ ARG A 6 25.650 28.544 35.228 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.340 27.367 35.680 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.106 29.394 36.094 1.00 0.00 N ATOM 0 H ARG A 6 23.445 29.461 29.478 1.00 0.00 H new ATOM 0 HA ARG A 6 23.491 32.046 30.584 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.429 30.860 32.541 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.050 30.014 31.868 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.558 28.393 30.747 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.961 29.262 31.337 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.883 27.903 33.116 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.441 27.219 32.694 1.00 0.00 H new ATOM 0 HE ARG A 6 25.934 29.805 33.720 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.985 26.653 35.043 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.452 27.156 36.672 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.375 30.332 35.796 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.196 29.125 37.074 1.00 0.00 H new ATOM 100 N ARG A 7 26.426 31.114 29.471 1.00 0.00 N ATOM 101 CA ARG A 7 27.734 31.614 29.055 1.00 0.00 C ATOM 102 C ARG A 7 27.630 32.501 27.814 1.00 0.00 C ATOM 103 O ARG A 7 28.344 33.502 27.720 1.00 0.00 O ATOM 104 CB ARG A 7 28.641 30.397 28.812 1.00 0.00 C ATOM 105 CG ARG A 7 30.106 30.833 28.769 1.00 0.00 C ATOM 106 CD ARG A 7 31.066 29.677 28.463 1.00 0.00 C ATOM 107 NE ARG A 7 30.868 29.169 27.091 1.00 0.00 N ATOM 108 CZ ARG A 7 30.870 27.908 26.704 1.00 0.00 C ATOM 109 NH1 ARG A 7 31.182 26.921 27.486 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 30.540 27.580 25.492 1.00 0.00 N ATOM 0 H ARG A 7 26.243 30.166 29.142 1.00 0.00 H new ATOM 0 HA ARG A 7 28.159 32.245 29.835 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.496 29.662 29.603 1.00 0.00 H new ATOM 0 HB3 ARG A 7 28.370 29.913 27.874 1.00 0.00 H new ATOM 0 HG2 ARG A 7 30.227 31.608 28.012 1.00 0.00 H new ATOM 0 HG3 ARG A 7 30.375 31.278 29.727 1.00 0.00 H new ATOM 0 HD2 ARG A 7 32.096 30.014 28.584 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.908 28.870 29.179 1.00 0.00 H new ATOM 0 HE ARG A 7 30.713 29.868 26.365 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.443 27.101 28.455 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.166 25.965 27.131 1.00 0.00 H new ATOM 0 HH21 ARG A 7 30.274 28.302 24.823 1.00 0.00 H new ATOM 0 HH22 ARG A 7 30.547 26.600 25.209 1.00 0.00 H new ATOM 124 N CYS A 8 26.727 32.180 26.885 1.00 0.00 N ATOM 125 CA CYS A 8 26.507 32.974 25.672 1.00 0.00 C ATOM 126 C CYS A 8 26.033 34.402 25.994 1.00 0.00 C ATOM 127 O CYS A 8 26.591 35.362 25.468 1.00 0.00 O ATOM 128 CB CYS A 8 25.474 32.290 24.774 1.00 0.00 C ATOM 129 SG CYS A 8 25.837 30.578 24.314 1.00 0.00 S ATOM 0 H CYS A 8 26.125 31.359 26.952 1.00 0.00 H new ATOM 0 HA CYS A 8 27.464 33.043 25.155 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.509 32.313 25.280 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.369 32.877 23.861 1.00 0.00 H new ATOM 134 N GLU A 9 25.063 34.560 26.907 1.00 0.00 N ATOM 135 CA GLU A 9 24.562 35.882 27.320 1.00 0.00 C ATOM 136 C GLU A 9 25.688 36.780 27.848 1.00 0.00 C ATOM 137 O GLU A 9 25.812 37.924 27.419 1.00 0.00 O ATOM 138 CB GLU A 9 23.472 35.754 28.399 1.00 0.00 C ATOM 139 CG GLU A 9 22.122 35.256 27.863 1.00 0.00 C ATOM 140 CD GLU A 9 20.963 35.706 28.764 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.080 36.439 28.256 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.941 35.352 29.973 1.00 0.00 O1- ATOM 0 H GLU A 9 24.605 33.780 27.378 1.00 0.00 H new ATOM 0 HA GLU A 9 24.136 36.343 26.429 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.819 35.070 29.173 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.328 36.725 28.873 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.968 35.634 26.852 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.133 34.168 27.798 1.00 0.00 H new ATOM 149 N LEU A 10 26.551 36.242 28.710 1.00 0.00 N ATOM 150 CA LEU A 10 27.671 36.910 29.356 1.00 0.00 C ATOM 151 C LEU A 10 28.797 37.231 28.351 1.00 0.00 C ATOM 152 O LEU A 10 29.375 38.322 28.371 1.00 0.00 O ATOM 153 CB LEU A 10 28.070 35.933 30.485 1.00 0.00 C ATOM 154 CG LEU A 10 29.491 36.083 31.018 1.00 0.00 C ATOM 155 CD1 LEU A 10 29.707 37.416 31.733 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.802 34.939 31.980 1.00 0.00 C ATOM 0 H LEU A 10 26.478 35.264 28.991 1.00 0.00 H new ATOM 0 HA LEU A 10 27.428 37.892 29.762 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.375 36.062 31.315 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.944 34.914 30.120 1.00 0.00 H new ATOM 0 HG LEU A 10 30.163 36.055 30.160 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.734 37.473 32.094 1.00 0.00 H new ATOM 0 HD12 LEU A 10 29.520 38.236 31.039 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.021 37.491 32.577 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.818 35.049 32.359 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.099 34.963 32.813 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.711 33.988 31.456 1.00 0.00 H new ATOM 168 N SER A 11 29.060 36.307 27.418 1.00 0.00 N ATOM 169 CA SER A 11 30.005 36.498 26.307 1.00 0.00 C ATOM 170 C SER A 11 29.576 37.670 25.422 1.00 0.00 C ATOM 171 O SER A 11 30.381 38.549 25.115 1.00 0.00 O ATOM 172 CB SER A 11 30.100 35.230 25.442 1.00 0.00 C ATOM 173 OG SER A 11 30.476 34.099 26.214 1.00 0.00 O ATOM 0 H SER A 11 28.615 35.389 27.413 1.00 0.00 H new ATOM 0 HA SER A 11 30.981 36.711 26.744 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.139 35.042 24.964 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.827 35.386 24.645 1.00 0.00 H new ATOM 0 HG SER A 11 29.690 33.747 26.682 1.00 0.00 H new ATOM 179 N CYS A 12 28.287 37.725 25.069 1.00 0.00 N ATOM 180 CA CYS A 12 27.726 38.776 24.222 1.00 0.00 C ATOM 181 C CYS A 12 27.492 40.087 24.998 1.00 0.00 C ATOM 182 O CYS A 12 27.691 41.161 24.436 1.00 0.00 O ATOM 183 CB CYS A 12 26.482 38.230 23.506 1.00 0.00 C ATOM 184 SG CYS A 12 26.881 36.890 22.345 1.00 0.00 S ATOM 0 H CYS A 12 27.600 37.033 25.368 1.00 0.00 H new ATOM 0 HA CYS A 12 28.447 39.055 23.453 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.771 37.865 24.247 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.992 39.040 22.966 1.00 0.00 H new ATOM 189 N ARG A 13 27.215 40.049 26.311 1.00 0.00 N ATOM 190 CA ARG A 13 27.172 41.242 27.183 1.00 0.00 C ATOM 191 C ARG A 13 28.539 41.927 27.254 1.00 0.00 C ATOM 192 O ARG A 13 28.609 43.152 27.174 1.00 0.00 O ATOM 193 CB ARG A 13 26.668 40.832 28.580 1.00 0.00 C ATOM 194 CG ARG A 13 26.294 42.039 29.454 1.00 0.00 C ATOM 195 CD ARG A 13 25.900 41.608 30.872 1.00 0.00 C ATOM 196 NE ARG A 13 27.073 41.185 31.655 1.00 0.00 N ATOM 197 CZ ARG A 13 27.143 40.977 32.955 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.121 40.930 33.754 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.300 40.801 33.506 1.00 0.00 N ATOM 0 H ARG A 13 27.012 39.181 26.806 1.00 0.00 H new ATOM 0 HA ARG A 13 26.480 41.970 26.760 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.798 40.184 28.472 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.440 40.249 29.083 1.00 0.00 H new ATOM 0 HG2 ARG A 13 27.137 42.728 29.504 1.00 0.00 H new ATOM 0 HG3 ARG A 13 25.467 42.580 28.994 1.00 0.00 H new ATOM 0 HD2 ARG A 13 25.402 42.434 31.379 1.00 0.00 H new ATOM 0 HD3 ARG A 13 25.183 40.789 30.818 1.00 0.00 H new ATOM 0 HE ARG A 13 27.934 41.035 31.129 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.179 41.059 33.385 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.260 40.764 34.751 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.145 40.824 32.936 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.367 40.639 34.511 1.00 0.00 H new ATOM 213 N SER A 14 29.617 41.138 27.288 1.00 0.00 N ATOM 214 CA SER A 14 31.012 41.614 27.201 1.00 0.00 C ATOM 215 C SER A 14 31.407 42.155 25.813 1.00 0.00 C ATOM 216 O SER A 14 32.438 42.810 25.675 1.00 0.00 O ATOM 217 CB SER A 14 31.977 40.485 27.583 1.00 0.00 C ATOM 218 OG SER A 14 31.741 40.024 28.903 1.00 0.00 O ATOM 0 H SER A 14 29.548 40.124 27.379 1.00 0.00 H new ATOM 0 HA SER A 14 31.082 42.448 27.899 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.866 39.658 26.882 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.004 40.839 27.498 1.00 0.00 H new ATOM 0 HG SER A 14 30.963 39.428 28.907 1.00 0.00 H new ATOM 224 N LEU A 15 30.599 41.889 24.778 1.00 0.00 N ATOM 225 CA LEU A 15 30.753 42.438 23.423 1.00 0.00 C ATOM 226 C LEU A 15 29.757 43.575 23.112 1.00 0.00 C ATOM 227 O LEU A 15 29.980 44.315 22.154 1.00 0.00 O ATOM 228 CB LEU A 15 30.639 41.293 22.395 1.00 0.00 C ATOM 229 CG LEU A 15 31.782 40.261 22.444 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.427 39.051 21.579 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.109 40.835 21.944 1.00 0.00 C ATOM 0 H LEU A 15 29.795 41.267 24.863 1.00 0.00 H new ATOM 0 HA LEU A 15 31.742 42.892 23.358 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.694 40.774 22.554 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.601 41.725 21.395 1.00 0.00 H new ATOM 0 HG LEU A 15 31.902 39.974 23.489 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.239 38.325 21.618 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.512 38.592 21.953 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.277 39.372 20.548 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.881 40.068 21.999 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.997 41.164 20.911 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.396 41.683 22.565 1.00 0.00 H new ATOM 243 N GLY A 16 28.697 43.752 23.910 1.00 0.00 N ATOM 244 CA GLY A 16 27.668 44.786 23.743 1.00 0.00 C ATOM 245 C GLY A 16 26.452 44.372 22.898 1.00 0.00 C ATOM 246 O GLY A 16 25.957 45.185 22.111 1.00 0.00 O ATOM 0 H GLY A 16 28.526 43.157 24.720 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.318 45.090 24.730 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.127 45.662 23.284 1.00 0.00 H new ATOM 250 N LEU A 17 25.985 43.120 23.002 1.00 0.00 N ATOM 251 CA LEU A 17 24.774 42.625 22.326 1.00 0.00 C ATOM 252 C LEU A 17 24.063 41.483 23.099 1.00 0.00 C ATOM 253 O LEU A 17 24.626 40.890 24.026 1.00 0.00 O ATOM 254 CB LEU A 17 25.090 42.291 20.849 1.00 0.00 C ATOM 255 CG LEU A 17 25.832 40.978 20.556 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.671 40.611 19.080 1.00 0.00 C ATOM 257 CD2 LEU A 17 27.329 41.063 20.848 1.00 0.00 C ATOM 0 H LEU A 17 26.446 42.408 23.569 1.00 0.00 H new ATOM 0 HA LEU A 17 24.035 43.426 22.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.148 42.273 20.300 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.682 43.109 20.440 1.00 0.00 H new ATOM 0 HG LEU A 17 25.392 40.226 21.211 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.199 39.679 18.877 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.613 40.486 18.849 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.086 41.406 18.460 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.799 40.106 20.622 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.777 41.842 20.230 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.481 41.302 21.900 1.00 0.00 H new ATOM 269 N LEU A 18 22.801 41.210 22.747 1.00 0.00 N ATOM 270 CA LEU A 18 21.881 40.288 23.441 1.00 0.00 C ATOM 271 C LEU A 18 21.974 38.853 22.881 1.00 0.00 C ATOM 272 O LEU A 18 22.406 38.673 21.744 1.00 0.00 O ATOM 273 CB LEU A 18 20.441 40.831 23.322 1.00 0.00 C ATOM 274 CG LEU A 18 20.070 41.992 24.272 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.907 43.260 24.087 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.609 42.373 24.031 1.00 0.00 C ATOM 0 H LEU A 18 22.368 41.645 21.932 1.00 0.00 H new ATOM 0 HA LEU A 18 22.169 40.234 24.491 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.284 41.164 22.296 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.749 40.008 23.500 1.00 0.00 H new ATOM 0 HG LEU A 18 20.260 41.624 25.280 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.577 44.020 24.795 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.958 43.031 24.264 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.783 43.633 23.070 1.00 0.00 H new ATOM 0 HD21 LEU A 18 18.332 43.192 24.695 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.481 42.687 22.995 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.971 41.512 24.231 1.00 0.00 H new ATOM 288 N GLY A 19 21.562 37.830 23.645 1.00 0.00 N ATOM 289 CA GLY A 19 21.667 36.409 23.251 1.00 0.00 C ATOM 290 C GLY A 19 20.339 35.637 23.189 1.00 0.00 C ATOM 291 O GLY A 19 19.391 35.973 23.908 1.00 0.00 O ATOM 0 H GLY A 19 21.141 37.963 24.565 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.143 36.356 22.272 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.328 35.903 23.955 1.00 0.00 H new ATOM 295 N LYS A 20 20.291 34.575 22.366 1.00 0.00 N ATOM 296 CA LYS A 20 19.174 33.609 22.251 1.00 0.00 C ATOM 297 C LYS A 20 19.629 32.202 21.818 1.00 0.00 C ATOM 298 O LYS A 20 20.502 32.060 20.963 1.00 0.00 O ATOM 299 CB LYS A 20 18.080 34.165 21.320 1.00 0.00 C ATOM 300 CG LYS A 20 18.536 34.438 19.877 1.00 0.00 C ATOM 301 CD LYS A 20 17.401 35.011 19.018 1.00 0.00 C ATOM 302 CE LYS A 20 16.308 33.980 18.695 1.00 0.00 C ATOM 303 NZ LYS A 20 15.474 34.413 17.547 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.060 34.353 21.734 1.00 0.00 H new ATOM 0 HA LYS A 20 18.755 33.485 23.250 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.250 33.459 21.296 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.697 35.092 21.746 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.373 35.137 19.886 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.899 33.513 19.429 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.952 35.857 19.538 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.817 35.394 18.086 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.769 33.018 18.469 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.675 33.832 19.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.747 33.695 17.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.015 35.319 17.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.075 34.530 16.706 1.00 0.00 H new ATOM 317 N CYS A 21 19.054 31.140 22.392 1.00 0.00 N ATOM 318 CA CYS A 21 19.242 29.755 21.903 1.00 0.00 C ATOM 319 C CYS A 21 18.430 29.480 20.618 1.00 0.00 C ATOM 320 O CYS A 21 17.270 29.895 20.539 1.00 0.00 O ATOM 321 CB CYS A 21 18.879 28.758 23.010 1.00 0.00 C ATOM 322 SG CYS A 21 19.064 26.994 22.609 1.00 0.00 S ATOM 0 H CYS A 21 18.445 31.208 23.207 1.00 0.00 H new ATOM 0 HA CYS A 21 20.293 29.628 21.643 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.497 28.976 23.881 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.844 28.934 23.301 1.00 0.00 H new ATOM 327 N ILE A 22 19.000 28.767 19.630 1.00 0.00 N ATOM 328 CA ILE A 22 18.306 28.383 18.384 1.00 0.00 C ATOM 329 C ILE A 22 18.698 26.967 17.915 1.00 0.00 C ATOM 330 O ILE A 22 19.752 26.739 17.308 1.00 0.00 O ATOM 331 CB ILE A 22 18.523 29.405 17.237 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.274 30.872 17.664 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.625 29.038 16.035 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.482 31.902 16.549 1.00 0.00 C ATOM 0 H ILE A 22 19.964 28.437 19.673 1.00 0.00 H new ATOM 0 HA ILE A 22 17.244 28.382 18.630 1.00 0.00 H new ATOM 0 HB ILE A 22 19.574 29.344 16.955 1.00 0.00 H new ATOM 0 HG12 ILE A 22 17.254 30.960 18.037 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.939 31.114 18.493 1.00 0.00 H new ATOM 0 HG21 ILE A 22 17.780 29.758 15.232 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.881 28.039 15.681 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.579 29.057 16.343 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.286 32.902 16.936 1.00 0.00 H new ATOM 0 HD12 ILE A 22 19.510 31.847 16.190 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.798 31.691 15.727 1.00 0.00 H new ATOM 346 N GLY A 23 17.800 26.015 18.149 1.00 0.00 N ATOM 347 CA GLY A 23 17.781 24.640 17.624 1.00 0.00 C ATOM 348 C GLY A 23 18.784 23.694 18.283 1.00 0.00 C ATOM 349 O GLY A 23 18.405 22.693 18.888 1.00 0.00 O ATOM 0 H GLY A 23 17.001 26.192 18.758 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.779 24.231 17.750 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.980 24.671 16.553 1.00 0.00 H new ATOM 353 N GLU A 24 20.072 24.022 18.186 1.00 0.00 N ATOM 354 CA GLU A 24 21.169 23.264 18.797 1.00 0.00 C ATOM 355 C GLU A 24 22.383 24.123 19.205 1.00 0.00 C ATOM 356 O GLU A 24 23.397 23.575 19.642 1.00 0.00 O ATOM 357 CB GLU A 24 21.561 22.075 17.898 1.00 0.00 C ATOM 358 CG GLU A 24 22.190 22.448 16.550 1.00 0.00 C ATOM 359 CD GLU A 24 21.165 22.898 15.502 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.208 24.081 15.093 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.332 22.072 15.048 1.00 0.00 O1- ATOM 0 H GLU A 24 20.392 24.841 17.669 1.00 0.00 H new ATOM 0 HA GLU A 24 20.791 22.875 19.743 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.262 21.444 18.444 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.671 21.474 17.710 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.915 23.247 16.705 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.740 21.589 16.164 1.00 0.00 H new ATOM 368 N GLU A 25 22.307 25.454 19.087 1.00 0.00 N ATOM 369 CA GLU A 25 23.416 26.368 19.428 1.00 0.00 C ATOM 370 C GLU A 25 22.897 27.796 19.674 1.00 0.00 C ATOM 371 O GLU A 25 21.834 28.171 19.166 1.00 0.00 O ATOM 372 CB GLU A 25 24.484 26.317 18.308 1.00 0.00 C ATOM 373 CG GLU A 25 25.778 27.114 18.529 1.00 0.00 C ATOM 374 CD GLU A 25 26.502 26.756 19.833 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.246 27.427 20.856 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.353 25.832 19.857 1.00 0.00 O1- ATOM 0 H GLU A 25 21.472 25.935 18.751 1.00 0.00 H new ATOM 0 HA GLU A 25 23.883 26.045 20.359 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.754 25.273 18.148 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.023 26.672 17.386 1.00 0.00 H new ATOM 0 HG2 GLU A 25 26.451 26.939 17.689 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.543 28.178 18.533 1.00 0.00 H new ATOM 383 N CYS A 26 23.612 28.603 20.461 1.00 0.00 N ATOM 384 CA CYS A 26 23.237 29.990 20.728 1.00 0.00 C ATOM 385 C CYS A 26 23.721 30.958 19.632 1.00 0.00 C ATOM 386 O CYS A 26 24.803 30.800 19.059 1.00 0.00 O ATOM 387 CB CYS A 26 23.718 30.385 22.130 1.00 0.00 C ATOM 388 SG CYS A 26 25.510 30.540 22.308 1.00 0.00 S ATOM 0 H CYS A 26 24.469 28.311 20.931 1.00 0.00 H new ATOM 0 HA CYS A 26 22.150 30.068 20.704 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.258 31.335 22.401 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.360 29.642 22.843 1.00 0.00 H new ATOM 393 N LYS A 27 22.932 32.006 19.380 1.00 0.00 N ATOM 394 CA LYS A 27 23.271 33.148 18.516 1.00 0.00 C ATOM 395 C LYS A 27 23.024 34.457 19.265 1.00 0.00 C ATOM 396 O LYS A 27 22.246 34.485 20.222 1.00 0.00 O ATOM 397 CB LYS A 27 22.481 33.097 17.192 1.00 0.00 C ATOM 398 CG LYS A 27 22.745 31.824 16.369 1.00 0.00 C ATOM 399 CD LYS A 27 22.196 31.942 14.937 1.00 0.00 C ATOM 400 CE LYS A 27 21.972 30.546 14.338 1.00 0.00 C ATOM 401 NZ LYS A 27 21.308 30.589 13.013 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.001 32.089 19.788 1.00 0.00 H new ATOM 0 HA LYS A 27 24.329 33.092 18.260 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.415 33.164 17.411 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.738 33.969 16.591 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.817 31.632 16.332 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.285 30.969 16.865 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.258 32.497 14.944 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.895 32.504 14.317 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.932 30.039 14.242 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.366 29.954 15.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.182 29.620 12.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.379 31.048 13.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.897 31.129 12.347 1.00 0.00 H new ATOM 415 N CYS A 28 23.668 35.539 18.832 1.00 0.00 N ATOM 416 CA CYS A 28 23.478 36.868 19.418 1.00 0.00 C ATOM 417 C CYS A 28 22.941 37.893 18.401 1.00 0.00 C ATOM 418 O CYS A 28 23.107 37.750 17.184 1.00 0.00 O ATOM 419 CB CYS A 28 24.738 37.292 20.188 1.00 0.00 C ATOM 420 SG CYS A 28 25.088 36.239 21.631 1.00 0.00 S ATOM 0 H CYS A 28 24.338 35.521 18.063 1.00 0.00 H new ATOM 0 HA CYS A 28 22.680 36.823 20.160 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.593 37.267 19.513 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.623 38.324 20.519 1.00 0.00 H new ATOM 425 N VAL A 29 22.245 38.909 18.918 1.00 0.00 N ATOM 426 CA VAL A 29 21.437 39.884 18.166 1.00 0.00 C ATOM 427 C VAL A 29 21.577 41.310 18.740 1.00 0.00 C ATOM 428 O VAL A 29 21.834 41.451 19.939 1.00 0.00 O ATOM 429 CB VAL A 29 19.955 39.453 18.117 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.743 38.236 17.210 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.369 39.129 19.499 1.00 0.00 C ATOM 0 H VAL A 29 22.226 39.086 19.922 1.00 0.00 H new ATOM 0 HA VAL A 29 21.821 39.905 17.146 1.00 0.00 H new ATOM 0 HB VAL A 29 19.431 40.318 17.712 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.687 37.966 17.204 1.00 0.00 H new ATOM 0 HG12 VAL A 29 20.061 38.478 16.196 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.330 37.397 17.584 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.325 38.834 19.391 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.933 38.313 19.951 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.433 40.011 20.137 1.00 0.00 H new ATOM 441 N PRO A 30 21.425 42.380 17.930 1.00 0.00 N ATOM 442 CA PRO A 30 21.778 43.746 18.338 1.00 0.00 C ATOM 443 C PRO A 30 20.950 44.361 19.481 1.00 0.00 C ATOM 444 O PRO A 30 19.787 44.007 19.716 1.00 0.00 O ATOM 445 CB PRO A 30 21.681 44.605 17.071 1.00 0.00 C ATOM 446 CG PRO A 30 21.838 43.597 15.937 1.00 0.00 C ATOM 447 CD PRO A 30 21.135 42.367 16.499 1.00 0.00 C ATOM 0 HA PRO A 30 22.779 43.711 18.768 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.726 45.127 17.013 1.00 0.00 H new ATOM 0 HB3 PRO A 30 22.462 45.365 17.042 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.373 43.946 15.015 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.886 43.399 15.710 1.00 0.00 H new ATOM 0 HD2 PRO A 30 20.062 42.408 16.314 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.504 41.454 16.031 1.00 0.00 H new ATOM 455 N ALA A 31 21.565 45.337 20.161 1.00 0.00 N ATOM 456 CA ALA A 31 20.986 46.169 21.225 1.00 0.00 C ATOM 457 C ALA A 31 20.100 47.321 20.717 1.00 0.00 C ATOM 458 O ALA A 31 19.099 47.620 21.413 1.00 0.00 O ATOM 459 CB ALA A 31 22.135 46.685 22.102 1.00 0.00 C ATOM 460 OXT ALA A 31 20.416 47.935 19.669 1.00 0.00 O1- ATOM 0 H ALA A 31 22.537 45.582 19.973 1.00 0.00 H new ATOM 0 HA ALA A 31 20.305 45.546 21.805 1.00 0.00 H new ATOM 0 HB1 ALA A 31 21.732 47.307 22.901 1.00 0.00 H new ATOM 0 HB2 ALA A 31 22.670 45.840 22.535 1.00 0.00 H new ATOM 0 HB3 ALA A 31 22.820 47.275 21.494 1.00 0.00 H new TER 466 ALA A 31