USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 4 ASN : amide:sc= 0.393 K(o=0.39,f=-4!) USER MOD Single : A 11 SER OG : rot 89:sc= 1.28 USER MOD Single : A 14 SER OG : rot 74:sc= 1.23 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 33 N CYS A 3 21.680 24.864 25.841 1.00 0.00 N ATOM 34 CA CYS A 3 22.440 25.477 24.747 1.00 0.00 C ATOM 35 C CYS A 3 23.680 26.284 25.190 1.00 0.00 C ATOM 36 O CYS A 3 24.212 27.082 24.413 1.00 0.00 O ATOM 37 CB CYS A 3 21.516 26.390 23.934 1.00 0.00 C ATOM 38 SG CYS A 3 19.878 25.768 23.496 1.00 0.00 S ATOM 0 HA CYS A 3 22.818 24.646 24.151 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.383 27.315 24.495 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.032 26.650 23.010 1.00 0.00 H new ATOM 43 N ASN A 4 24.108 26.119 26.444 1.00 0.00 N ATOM 44 CA ASN A 4 25.112 26.936 27.140 1.00 0.00 C ATOM 45 C ASN A 4 24.752 28.450 27.172 1.00 0.00 C ATOM 46 O ASN A 4 25.635 29.311 27.196 1.00 0.00 O ATOM 47 CB ASN A 4 26.527 26.619 26.622 1.00 0.00 C ATOM 48 CG ASN A 4 27.014 25.311 27.190 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.679 25.267 28.220 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.644 24.200 26.617 1.00 0.00 N ATOM 0 H ASN A 4 23.745 25.372 27.036 1.00 0.00 H new ATOM 0 HA ASN A 4 25.106 26.655 28.193 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.520 26.570 25.533 1.00 0.00 H new ATOM 0 HB3 ASN A 4 27.211 27.421 26.900 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.908 23.303 27.025 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.091 24.228 25.760 1.00 0.00 H new ATOM 57 N LEU A 5 23.455 28.798 27.181 1.00 0.00 N ATOM 58 CA LEU A 5 22.978 30.176 26.990 1.00 0.00 C ATOM 59 C LEU A 5 23.548 31.193 27.995 1.00 0.00 C ATOM 60 O LEU A 5 23.757 32.338 27.619 1.00 0.00 O ATOM 61 CB LEU A 5 21.439 30.171 26.954 1.00 0.00 C ATOM 62 CG LEU A 5 20.807 31.522 26.568 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.527 31.296 25.768 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.447 32.385 27.781 1.00 0.00 C ATOM 0 H LEU A 5 22.702 28.124 27.322 1.00 0.00 H new ATOM 0 HA LEU A 5 23.363 30.528 26.033 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.107 29.413 26.245 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.066 29.876 27.935 1.00 0.00 H new ATOM 0 HG LEU A 5 21.560 32.046 25.980 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.090 32.258 25.501 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.759 30.739 24.860 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.817 30.729 26.370 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.006 33.323 27.442 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.731 31.852 28.407 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.347 32.595 28.358 1.00 0.00 H new ATOM 76 N ARG A 6 23.889 30.806 29.231 1.00 0.00 N ATOM 77 CA ARG A 6 24.553 31.694 30.215 1.00 0.00 C ATOM 78 C ARG A 6 25.956 32.104 29.762 1.00 0.00 C ATOM 79 O ARG A 6 26.290 33.284 29.816 1.00 0.00 O ATOM 80 CB ARG A 6 24.588 30.992 31.580 1.00 0.00 C ATOM 81 CG ARG A 6 25.172 31.886 32.690 1.00 0.00 C ATOM 82 CD ARG A 6 25.440 31.113 33.988 1.00 0.00 C ATOM 83 NE ARG A 6 26.398 30.024 33.759 1.00 0.00 N ATOM 84 CZ ARG A 6 27.707 30.081 33.679 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.424 31.133 33.957 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 28.312 29.012 33.264 1.00 0.00 N ATOM 0 H ARG A 6 23.715 29.866 29.585 1.00 0.00 H new ATOM 0 HA ARG A 6 23.978 32.616 30.298 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.577 30.690 31.855 1.00 0.00 H new ATOM 0 HB3 ARG A 6 25.182 30.082 31.501 1.00 0.00 H new ATOM 0 HG2 ARG A 6 26.102 32.334 32.339 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.481 32.704 32.894 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.829 31.792 34.747 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.505 30.706 34.374 1.00 0.00 H new ATOM 0 HE ARG A 6 25.990 29.096 33.647 1.00 0.00 H new ATOM 0 HH11 ARG A 6 27.970 31.994 34.262 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.440 31.096 33.869 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.771 28.183 33.019 1.00 0.00 H new ATOM 0 HH22 ARG A 6 29.329 29.000 33.183 1.00 0.00 H new ATOM 100 N ARG A 7 26.770 31.153 29.277 1.00 0.00 N ATOM 101 CA ARG A 7 28.118 31.427 28.722 1.00 0.00 C ATOM 102 C ARG A 7 28.017 32.321 27.484 1.00 0.00 C ATOM 103 O ARG A 7 28.787 33.267 27.317 1.00 0.00 O ATOM 104 CB ARG A 7 28.834 30.113 28.347 1.00 0.00 C ATOM 105 CG ARG A 7 29.303 29.263 29.543 1.00 0.00 C ATOM 106 CD ARG A 7 29.914 27.952 29.015 1.00 0.00 C ATOM 107 NE ARG A 7 30.590 27.166 30.061 1.00 0.00 N ATOM 108 CZ ARG A 7 30.871 25.878 30.012 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.349 25.069 29.141 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.705 25.352 30.860 1.00 0.00 N ATOM 0 H ARG A 7 26.516 30.165 29.256 1.00 0.00 H new ATOM 0 HA ARG A 7 28.697 31.940 29.490 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.161 29.512 27.735 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.699 30.352 27.729 1.00 0.00 H new ATOM 0 HG2 ARG A 7 30.039 29.812 30.130 1.00 0.00 H new ATOM 0 HG3 ARG A 7 28.464 29.048 30.205 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.127 27.346 28.566 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.628 28.184 28.225 1.00 0.00 H new ATOM 0 HE ARG A 7 30.868 27.666 30.905 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.687 25.422 28.450 1.00 0.00 H new ATOM 0 HH12 ARG A 7 30.601 24.081 29.148 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.147 25.936 31.570 1.00 0.00 H new ATOM 0 HH22 ARG A 7 31.917 24.355 30.815 1.00 0.00 H new ATOM 124 N CYS A 8 27.017 32.049 26.648 1.00 0.00 N ATOM 125 CA CYS A 8 26.669 32.832 25.463 1.00 0.00 C ATOM 126 C CYS A 8 26.294 34.282 25.831 1.00 0.00 C ATOM 127 O CYS A 8 26.902 35.225 25.326 1.00 0.00 O ATOM 128 CB CYS A 8 25.531 32.065 24.778 1.00 0.00 C ATOM 129 SG CYS A 8 24.813 32.700 23.252 1.00 0.00 S ATOM 0 H CYS A 8 26.403 31.246 26.782 1.00 0.00 H new ATOM 0 HA CYS A 8 27.513 32.940 24.782 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.896 31.059 24.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.722 31.969 25.502 1.00 0.00 H new ATOM 134 N GLU A 9 25.372 34.472 26.780 1.00 0.00 N ATOM 135 CA GLU A 9 24.949 35.786 27.271 1.00 0.00 C ATOM 136 C GLU A 9 26.085 36.572 27.936 1.00 0.00 C ATOM 137 O GLU A 9 26.261 37.733 27.592 1.00 0.00 O ATOM 138 CB GLU A 9 23.756 35.654 28.242 1.00 0.00 C ATOM 139 CG GLU A 9 22.397 35.813 27.540 1.00 0.00 C ATOM 140 CD GLU A 9 21.990 37.292 27.444 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.457 38.006 26.531 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.242 37.769 28.338 1.00 0.00 O1- ATOM 0 H GLU A 9 24.889 33.699 27.238 1.00 0.00 H new ATOM 0 HA GLU A 9 24.639 36.353 26.393 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.796 34.680 28.730 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.846 36.407 29.025 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.449 35.382 26.540 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.635 35.258 28.087 1.00 0.00 H new ATOM 149 N LEU A 10 26.891 35.991 28.831 1.00 0.00 N ATOM 150 CA LEU A 10 27.944 36.757 29.521 1.00 0.00 C ATOM 151 C LEU A 10 29.049 37.224 28.550 1.00 0.00 C ATOM 152 O LEU A 10 29.571 38.339 28.668 1.00 0.00 O ATOM 153 CB LEU A 10 28.455 35.992 30.763 1.00 0.00 C ATOM 154 CG LEU A 10 29.485 34.873 30.520 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.925 35.396 30.557 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.373 33.794 31.600 1.00 0.00 C ATOM 0 H LEU A 10 26.839 35.007 29.095 1.00 0.00 H new ATOM 0 HA LEU A 10 27.513 37.682 29.903 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.896 36.715 31.449 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.594 35.556 31.270 1.00 0.00 H new ATOM 0 HG LEU A 10 29.265 34.469 29.532 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.616 34.572 30.381 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.057 36.152 29.783 1.00 0.00 H new ATOM 0 HD13 LEU A 10 31.127 35.836 31.533 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.109 33.012 31.411 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.558 34.238 32.578 1.00 0.00 H new ATOM 0 HD23 LEU A 10 28.372 33.363 31.581 1.00 0.00 H new ATOM 168 N SER A 11 29.330 36.408 27.529 1.00 0.00 N ATOM 169 CA SER A 11 30.193 36.792 26.407 1.00 0.00 C ATOM 170 C SER A 11 29.575 37.950 25.609 1.00 0.00 C ATOM 171 O SER A 11 30.235 38.953 25.341 1.00 0.00 O ATOM 172 CB SER A 11 30.420 35.601 25.473 1.00 0.00 C ATOM 173 OG SER A 11 30.907 34.477 26.181 1.00 0.00 O ATOM 0 H SER A 11 28.964 35.459 27.457 1.00 0.00 H new ATOM 0 HA SER A 11 31.148 37.116 26.820 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.485 35.343 24.976 1.00 0.00 H new ATOM 0 HB3 SER A 11 31.130 35.878 24.693 1.00 0.00 H new ATOM 0 HG SER A 11 30.152 33.941 26.503 1.00 0.00 H new ATOM 179 N CYS A 12 28.282 37.860 25.289 1.00 0.00 N ATOM 180 CA CYS A 12 27.617 38.841 24.428 1.00 0.00 C ATOM 181 C CYS A 12 27.269 40.153 25.152 1.00 0.00 C ATOM 182 O CYS A 12 27.381 41.218 24.552 1.00 0.00 O ATOM 183 CB CYS A 12 26.448 38.163 23.720 1.00 0.00 C ATOM 184 SG CYS A 12 27.072 36.915 22.560 1.00 0.00 S ATOM 0 H CYS A 12 27.671 37.112 25.616 1.00 0.00 H new ATOM 0 HA CYS A 12 28.313 39.179 23.660 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.789 37.695 24.452 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.855 38.905 23.186 1.00 0.00 H new ATOM 189 N ARG A 13 26.989 40.133 26.461 1.00 0.00 N ATOM 190 CA ARG A 13 26.889 41.322 27.324 1.00 0.00 C ATOM 191 C ARG A 13 28.215 42.077 27.357 1.00 0.00 C ATOM 192 O ARG A 13 28.236 43.297 27.209 1.00 0.00 O ATOM 193 CB ARG A 13 26.516 40.849 28.733 1.00 0.00 C ATOM 194 CG ARG A 13 25.064 40.370 28.841 1.00 0.00 C ATOM 195 CD ARG A 13 24.843 39.579 30.135 1.00 0.00 C ATOM 196 NE ARG A 13 23.504 38.966 30.163 1.00 0.00 N ATOM 197 CZ ARG A 13 22.925 38.397 31.201 1.00 0.00 C ATOM 198 NH1 ARG A 13 23.495 38.297 32.368 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 21.736 37.898 31.065 1.00 0.00 N ATOM 0 H ARG A 13 26.820 39.263 26.967 1.00 0.00 H new ATOM 0 HA ARG A 13 26.131 42.002 26.936 1.00 0.00 H new ATOM 0 HB2 ARG A 13 27.183 40.038 29.026 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.677 41.664 29.438 1.00 0.00 H new ATOM 0 HG2 ARG A 13 24.391 41.227 28.815 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.818 39.746 27.982 1.00 0.00 H new ATOM 0 HD2 ARG A 13 25.603 38.803 30.224 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.961 40.241 30.993 1.00 0.00 H new ATOM 0 HE ARG A 13 22.972 38.984 29.293 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.434 38.669 32.511 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.002 37.847 33.139 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.262 37.949 30.163 1.00 0.00 H new ATOM 0 HH22 ARG A 13 21.275 37.454 31.860 1.00 0.00 H new ATOM 213 N SER A 14 29.333 41.346 27.414 1.00 0.00 N ATOM 214 CA SER A 14 30.688 41.913 27.316 1.00 0.00 C ATOM 215 C SER A 14 30.996 42.501 25.925 1.00 0.00 C ATOM 216 O SER A 14 31.862 43.369 25.807 1.00 0.00 O ATOM 217 CB SER A 14 31.739 40.861 27.712 1.00 0.00 C ATOM 218 OG SER A 14 31.444 40.299 28.989 1.00 0.00 O ATOM 0 H SER A 14 29.326 40.333 27.531 1.00 0.00 H new ATOM 0 HA SER A 14 30.734 42.746 28.017 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.769 40.071 26.961 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.728 41.319 27.732 1.00 0.00 H new ATOM 0 HG SER A 14 30.683 39.686 28.909 1.00 0.00 H new ATOM 224 N LEU A 15 30.286 42.073 24.872 1.00 0.00 N ATOM 225 CA LEU A 15 30.357 42.622 23.509 1.00 0.00 C ATOM 226 C LEU A 15 29.286 43.694 23.213 1.00 0.00 C ATOM 227 O LEU A 15 29.437 44.434 22.239 1.00 0.00 O ATOM 228 CB LEU A 15 30.256 41.461 22.502 1.00 0.00 C ATOM 229 CG LEU A 15 31.505 40.572 22.409 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.142 39.243 21.743 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.599 41.238 21.572 1.00 0.00 C ATOM 0 H LEU A 15 29.620 41.304 24.949 1.00 0.00 H new ATOM 0 HA LEU A 15 31.314 43.135 23.413 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.404 40.838 22.773 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.048 41.873 21.515 1.00 0.00 H new ATOM 0 HG LEU A 15 31.874 40.412 23.422 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.030 38.614 21.678 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.380 38.736 22.335 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.757 39.431 20.741 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.470 40.584 21.525 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.226 41.419 20.564 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.881 42.186 22.030 1.00 0.00 H new ATOM 243 N GLY A 16 28.246 43.832 24.041 1.00 0.00 N ATOM 244 CA GLY A 16 27.157 44.814 23.906 1.00 0.00 C ATOM 245 C GLY A 16 25.916 44.341 23.122 1.00 0.00 C ATOM 246 O GLY A 16 25.201 45.180 22.565 1.00 0.00 O ATOM 0 H GLY A 16 28.132 43.237 24.862 1.00 0.00 H new ATOM 0 HA2 GLY A 16 26.839 45.114 24.904 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.554 45.703 23.417 1.00 0.00 H new ATOM 250 N LEU A 17 25.647 43.032 23.048 1.00 0.00 N ATOM 251 CA LEU A 17 24.515 42.454 22.297 1.00 0.00 C ATOM 252 C LEU A 17 23.827 41.265 23.016 1.00 0.00 C ATOM 253 O LEU A 17 24.329 40.765 24.025 1.00 0.00 O ATOM 254 CB LEU A 17 24.946 42.169 20.840 1.00 0.00 C ATOM 255 CG LEU A 17 25.761 40.893 20.570 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.764 40.577 19.073 1.00 0.00 C ATOM 257 CD2 LEU A 17 27.219 41.024 20.994 1.00 0.00 C ATOM 0 H LEU A 17 26.218 42.328 23.516 1.00 0.00 H new ATOM 0 HA LEU A 17 23.717 43.196 22.257 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.046 42.128 20.226 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.531 43.020 20.491 1.00 0.00 H new ATOM 0 HG LEU A 17 25.285 40.105 21.153 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.344 39.672 18.893 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.740 40.426 18.731 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.210 41.408 18.527 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.745 40.094 20.780 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.686 41.840 20.443 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.270 41.232 22.063 1.00 0.00 H new ATOM 269 N LEU A 18 22.652 40.843 22.536 1.00 0.00 N ATOM 270 CA LEU A 18 21.773 39.864 23.201 1.00 0.00 C ATOM 271 C LEU A 18 22.039 38.427 22.749 1.00 0.00 C ATOM 272 O LEU A 18 22.142 38.178 21.551 1.00 0.00 O ATOM 273 CB LEU A 18 20.287 40.203 22.949 1.00 0.00 C ATOM 274 CG LEU A 18 19.873 41.649 23.265 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.361 41.807 23.114 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.245 42.079 24.684 1.00 0.00 C ATOM 0 H LEU A 18 22.273 41.180 21.651 1.00 0.00 H new ATOM 0 HA LEU A 18 21.997 39.929 24.266 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.059 39.999 21.903 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.673 39.529 23.547 1.00 0.00 H new ATOM 0 HG LEU A 18 20.413 42.279 22.558 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.078 42.835 23.340 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.070 41.567 22.091 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.854 41.131 23.803 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.927 43.109 24.847 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.749 41.428 25.403 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.325 42.008 24.815 1.00 0.00 H new ATOM 288 N GLY A 19 22.083 37.477 23.685 1.00 0.00 N ATOM 289 CA GLY A 19 22.122 36.038 23.395 1.00 0.00 C ATOM 290 C GLY A 19 20.735 35.400 23.232 1.00 0.00 C ATOM 291 O GLY A 19 19.761 35.827 23.861 1.00 0.00 O ATOM 0 H GLY A 19 22.093 37.687 24.683 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.695 35.876 22.482 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.653 35.529 24.199 1.00 0.00 H new ATOM 295 N LYS A 20 20.645 34.356 22.395 1.00 0.00 N ATOM 296 CA LYS A 20 19.444 33.528 22.162 1.00 0.00 C ATOM 297 C LYS A 20 19.802 32.112 21.693 1.00 0.00 C ATOM 298 O LYS A 20 20.674 31.941 20.839 1.00 0.00 O ATOM 299 CB LYS A 20 18.497 34.219 21.162 1.00 0.00 C ATOM 300 CG LYS A 20 19.126 34.509 19.785 1.00 0.00 C ATOM 301 CD LYS A 20 18.226 35.377 18.909 1.00 0.00 C ATOM 302 CE LYS A 20 16.978 34.641 18.413 1.00 0.00 C ATOM 303 NZ LYS A 20 16.236 35.460 17.429 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.441 34.049 21.835 1.00 0.00 H new ATOM 0 HA LYS A 20 18.927 33.425 23.116 1.00 0.00 H new ATOM 0 HB2 LYS A 20 17.617 33.592 21.021 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.153 35.158 21.596 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.085 35.008 19.924 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.328 33.567 19.274 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.920 36.258 19.473 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.797 35.731 18.050 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.267 33.693 17.959 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.330 34.405 19.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.395 34.939 17.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.942 36.354 17.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.849 35.663 16.614 1.00 0.00 H new ATOM 317 N CYS A 21 19.126 31.080 22.208 1.00 0.00 N ATOM 318 CA CYS A 21 19.241 29.723 21.650 1.00 0.00 C ATOM 319 C CYS A 21 18.303 29.561 20.447 1.00 0.00 C ATOM 320 O CYS A 21 17.083 29.698 20.586 1.00 0.00 O ATOM 321 CB CYS A 21 19.040 28.621 22.685 1.00 0.00 C ATOM 322 SG CYS A 21 19.341 26.980 21.955 1.00 0.00 S ATOM 0 H CYS A 21 18.496 31.155 23.006 1.00 0.00 H new ATOM 0 HA CYS A 21 20.269 29.606 21.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.716 28.779 23.526 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.025 28.667 23.079 1.00 0.00 H new ATOM 327 N ILE A 22 18.877 29.294 19.269 1.00 0.00 N ATOM 328 CA ILE A 22 18.136 29.198 17.998 1.00 0.00 C ATOM 329 C ILE A 22 17.536 27.788 17.815 1.00 0.00 C ATOM 330 O ILE A 22 16.418 27.660 17.308 1.00 0.00 O ATOM 331 CB ILE A 22 19.043 29.633 16.818 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.538 31.088 17.028 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.296 29.507 15.477 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.369 31.668 15.876 1.00 0.00 C ATOM 0 H ILE A 22 19.879 29.136 19.166 1.00 0.00 H new ATOM 0 HA ILE A 22 17.290 29.885 18.019 1.00 0.00 H new ATOM 0 HB ILE A 22 19.908 28.970 16.788 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.672 31.730 17.189 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.135 31.124 17.939 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.952 29.818 14.664 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.995 28.471 15.324 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.411 30.143 15.492 1.00 0.00 H new ATOM 0 HD11 ILE A 22 20.667 32.688 16.120 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.259 31.057 15.725 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.773 31.672 14.963 1.00 0.00 H new ATOM 346 N GLY A 23 18.245 26.748 18.273 1.00 0.00 N ATOM 347 CA GLY A 23 17.796 25.349 18.234 1.00 0.00 C ATOM 348 C GLY A 23 18.896 24.364 18.644 1.00 0.00 C ATOM 349 O GLY A 23 18.827 23.751 19.714 1.00 0.00 O ATOM 0 H GLY A 23 19.169 26.858 18.691 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.940 25.228 18.897 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.456 25.109 17.227 1.00 0.00 H new ATOM 353 N GLU A 24 19.940 24.230 17.820 1.00 0.00 N ATOM 354 CA GLU A 24 21.115 23.392 18.134 1.00 0.00 C ATOM 355 C GLU A 24 22.106 24.079 19.088 1.00 0.00 C ATOM 356 O GLU A 24 22.879 23.405 19.769 1.00 0.00 O ATOM 357 CB GLU A 24 21.867 23.030 16.836 1.00 0.00 C ATOM 358 CG GLU A 24 21.459 21.690 16.211 1.00 0.00 C ATOM 359 CD GLU A 24 19.950 21.535 16.033 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.452 21.936 14.955 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.261 21.009 16.943 1.00 0.00 O1- ATOM 0 H GLU A 24 20.000 24.697 16.915 1.00 0.00 H new ATOM 0 HA GLU A 24 20.730 22.501 18.629 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.703 23.821 16.105 1.00 0.00 H new ATOM 0 HB3 GLU A 24 22.936 23.007 17.046 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.944 21.589 15.240 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.828 20.878 16.838 1.00 0.00 H new ATOM 368 N GLU A 25 22.116 25.413 19.126 1.00 0.00 N ATOM 369 CA GLU A 25 23.149 26.222 19.782 1.00 0.00 C ATOM 370 C GLU A 25 22.666 27.652 20.092 1.00 0.00 C ATOM 371 O GLU A 25 21.635 28.108 19.581 1.00 0.00 O ATOM 372 CB GLU A 25 24.393 26.246 18.873 1.00 0.00 C ATOM 373 CG GLU A 25 24.171 26.927 17.514 1.00 0.00 C ATOM 374 CD GLU A 25 25.111 26.397 16.419 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.277 26.025 16.695 1.00 0.00 O ATOM 376 OE2 GLU A 25 24.701 26.383 15.235 1.00 0.00 O1- ATOM 0 H GLU A 25 21.387 25.977 18.690 1.00 0.00 H new ATOM 0 HA GLU A 25 23.391 25.771 20.744 1.00 0.00 H new ATOM 0 HB2 GLU A 25 25.200 26.759 19.396 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.724 25.221 18.703 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.137 26.777 17.202 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.318 28.001 17.623 1.00 0.00 H new ATOM 383 N CYS A 26 23.423 28.362 20.935 1.00 0.00 N ATOM 384 CA CYS A 26 23.226 29.779 21.238 1.00 0.00 C ATOM 385 C CYS A 26 24.126 30.690 20.391 1.00 0.00 C ATOM 386 O CYS A 26 25.335 30.465 20.275 1.00 0.00 O ATOM 387 CB CYS A 26 23.395 30.026 22.742 1.00 0.00 C ATOM 388 SG CYS A 26 23.022 31.721 23.270 1.00 0.00 S ATOM 0 H CYS A 26 24.211 27.953 21.438 1.00 0.00 H new ATOM 0 HA CYS A 26 22.204 30.043 20.965 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.747 29.338 23.286 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.421 29.788 23.024 1.00 0.00 H new ATOM 393 N LYS A 27 23.515 31.740 19.840 1.00 0.00 N ATOM 394 CA LYS A 27 24.126 32.811 19.033 1.00 0.00 C ATOM 395 C LYS A 27 23.621 34.167 19.537 1.00 0.00 C ATOM 396 O LYS A 27 22.688 34.212 20.339 1.00 0.00 O ATOM 397 CB LYS A 27 23.762 32.621 17.547 1.00 0.00 C ATOM 398 CG LYS A 27 24.221 31.304 16.910 1.00 0.00 C ATOM 399 CD LYS A 27 25.745 31.208 16.767 1.00 0.00 C ATOM 400 CE LYS A 27 26.064 29.903 16.043 1.00 0.00 C ATOM 401 NZ LYS A 27 27.505 29.767 15.752 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.511 31.879 19.950 1.00 0.00 H new ATOM 0 HA LYS A 27 25.211 32.772 19.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.679 32.694 17.446 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.191 33.446 16.979 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.865 30.470 17.515 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.762 31.203 15.927 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.131 32.060 16.207 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.223 31.228 17.747 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.737 29.061 16.653 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.501 29.859 15.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.676 28.867 15.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.813 30.556 15.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.042 29.782 16.643 1.00 0.00 H new ATOM 415 N CYS A 28 24.206 35.259 19.056 1.00 0.00 N ATOM 416 CA CYS A 28 23.862 36.598 19.524 1.00 0.00 C ATOM 417 C CYS A 28 23.478 37.582 18.407 1.00 0.00 C ATOM 418 O CYS A 28 23.894 37.433 17.255 1.00 0.00 O ATOM 419 CB CYS A 28 25.004 37.119 20.400 1.00 0.00 C ATOM 420 SG CYS A 28 25.411 36.050 21.800 1.00 0.00 S ATOM 0 H CYS A 28 24.928 35.242 18.335 1.00 0.00 H new ATOM 0 HA CYS A 28 22.950 36.519 20.116 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.893 37.244 19.782 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.737 38.106 20.777 1.00 0.00 H new ATOM 425 N VAL A 29 22.678 38.591 18.762 1.00 0.00 N ATOM 426 CA VAL A 29 22.075 39.593 17.864 1.00 0.00 C ATOM 427 C VAL A 29 21.939 40.969 18.551 1.00 0.00 C ATOM 428 O VAL A 29 21.791 41.022 19.775 1.00 0.00 O ATOM 429 CB VAL A 29 20.683 39.146 17.373 1.00 0.00 C ATOM 430 CG1 VAL A 29 20.787 38.055 16.310 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.765 38.654 18.497 1.00 0.00 C ATOM 0 H VAL A 29 22.416 38.743 19.736 1.00 0.00 H new ATOM 0 HA VAL A 29 22.749 39.684 17.012 1.00 0.00 H new ATOM 0 HB VAL A 29 20.236 40.043 16.945 1.00 0.00 H new ATOM 0 HG11 VAL A 29 19.787 37.765 15.987 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.349 38.432 15.455 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.300 37.188 16.727 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.804 38.356 18.078 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.224 37.800 18.994 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.613 39.456 19.220 1.00 0.00 H new ATOM 441 N PRO A 30 21.953 42.095 17.810 1.00 0.00 N ATOM 442 CA PRO A 30 21.763 43.427 18.388 1.00 0.00 C ATOM 443 C PRO A 30 20.398 43.619 19.065 1.00 0.00 C ATOM 444 O PRO A 30 19.384 43.087 18.598 1.00 0.00 O ATOM 445 CB PRO A 30 21.936 44.418 17.227 1.00 0.00 C ATOM 446 CG PRO A 30 22.821 43.654 16.241 1.00 0.00 C ATOM 447 CD PRO A 30 22.324 42.215 16.405 1.00 0.00 C ATOM 0 HA PRO A 30 22.489 43.584 19.185 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.978 44.688 16.782 1.00 0.00 H new ATOM 0 HB3 PRO A 30 22.407 45.344 17.556 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.696 44.013 15.220 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.879 43.749 16.486 1.00 0.00 H new ATOM 0 HD2 PRO A 30 21.472 42.016 15.755 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.101 41.498 16.140 1.00 0.00 H new ATOM 455 N ALA A 31 20.372 44.410 20.140 1.00 0.00 N ATOM 456 CA ALA A 31 19.159 44.901 20.811 1.00 0.00 C ATOM 457 C ALA A 31 18.481 46.018 20.005 1.00 0.00 C ATOM 458 O ALA A 31 17.232 46.015 19.886 1.00 0.00 O ATOM 459 CB ALA A 31 19.547 45.389 22.216 1.00 0.00 C ATOM 460 OXT ALA A 31 19.211 46.913 19.517 1.00 0.00 O1- ATOM 0 H ALA A 31 21.227 44.741 20.587 1.00 0.00 H new ATOM 0 HA ALA A 31 18.434 44.090 20.888 1.00 0.00 H new ATOM 0 HB1 ALA A 31 18.660 45.758 22.731 1.00 0.00 H new ATOM 0 HB2 ALA A 31 19.978 44.563 22.782 1.00 0.00 H new ATOM 0 HB3 ALA A 31 20.279 46.193 22.133 1.00 0.00 H new