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= -0.0372 X(o=-0.037,f=0) USER MOD Single : A 11 SER OG : rot -62:sc= 1.22 USER MOD Single : A 14 SER OG : rot 79:sc= 1.18 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 20.806 24.489 26.733 1.00 0.00 N ATOM 34 CA CYS A 3 21.573 25.211 25.701 1.00 0.00 C ATOM 35 C CYS A 3 22.794 26.015 26.213 1.00 0.00 C ATOM 36 O CYS A 3 23.566 26.581 25.434 1.00 0.00 O ATOM 37 CB CYS A 3 20.568 26.065 24.903 1.00 0.00 C ATOM 38 SG CYS A 3 21.138 26.849 23.364 1.00 0.00 S ATOM 0 HA CYS A 3 22.056 24.477 25.056 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.714 25.433 24.658 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.203 26.852 25.562 1.00 0.00 H new ATOM 43 N ASN A 4 22.989 26.024 27.526 1.00 0.00 N ATOM 44 CA ASN A 4 23.924 26.859 28.280 1.00 0.00 C ATOM 45 C ASN A 4 23.681 28.363 28.022 1.00 0.00 C ATOM 46 O ASN A 4 24.601 29.133 27.734 1.00 0.00 O ATOM 47 CB ASN A 4 25.373 26.386 28.058 1.00 0.00 C ATOM 48 CG ASN A 4 25.651 24.915 28.320 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.471 24.291 27.659 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.027 24.287 29.288 1.00 0.00 N ATOM 0 H ASN A 4 22.460 25.403 28.139 1.00 0.00 H new ATOM 0 HA ASN A 4 23.738 26.736 29.347 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.651 26.608 27.028 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.027 26.977 28.699 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.230 23.305 29.473 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.338 24.781 29.856 1.00 0.00 H new ATOM 57 N LEU A 5 22.412 28.788 28.096 1.00 0.00 N ATOM 58 CA LEU A 5 21.948 30.140 27.773 1.00 0.00 C ATOM 59 C LEU A 5 22.708 31.241 28.537 1.00 0.00 C ATOM 60 O LEU A 5 22.974 32.302 27.971 1.00 0.00 O ATOM 61 CB LEU A 5 20.424 30.178 28.016 1.00 0.00 C ATOM 62 CG LEU A 5 19.700 31.482 27.619 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.234 31.174 27.318 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.707 32.555 28.712 1.00 0.00 C ATOM 0 H LEU A 5 21.654 28.174 28.394 1.00 0.00 H new ATOM 0 HA LEU A 5 22.160 30.360 26.727 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.969 29.354 27.467 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.242 29.994 29.075 1.00 0.00 H new ATOM 0 HG LEU A 5 20.242 31.868 26.756 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.719 32.093 27.037 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.173 30.459 26.498 1.00 0.00 H new ATOM 0 HD13 LEU A 5 17.762 30.750 28.204 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.179 33.440 28.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.211 32.170 29.603 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.736 32.820 28.955 1.00 0.00 H new ATOM 76 N ARG A 6 23.116 30.994 29.786 1.00 0.00 N ATOM 77 CA ARG A 6 23.864 31.960 30.609 1.00 0.00 C ATOM 78 C ARG A 6 25.286 32.192 30.085 1.00 0.00 C ATOM 79 O ARG A 6 25.770 33.324 30.157 1.00 0.00 O ATOM 80 CB ARG A 6 23.848 31.476 32.070 1.00 0.00 C ATOM 81 CG ARG A 6 24.254 32.585 33.048 1.00 0.00 C ATOM 82 CD ARG A 6 24.182 32.143 34.510 1.00 0.00 C ATOM 83 NE ARG A 6 25.199 31.123 34.805 1.00 0.00 N ATOM 84 CZ ARG A 6 25.576 30.676 35.983 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.092 31.139 37.092 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.486 29.752 36.040 1.00 0.00 N ATOM 0 H ARG A 6 22.936 30.110 30.262 1.00 0.00 H new ATOM 0 HA ARG A 6 23.377 32.934 30.551 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.850 31.118 32.322 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.527 30.630 32.179 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.270 32.909 32.821 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.604 33.448 32.902 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.327 33.005 35.161 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.190 31.745 34.724 1.00 0.00 H new ATOM 0 HE ARG A 6 25.669 30.712 33.998 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.390 31.879 37.073 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.413 30.763 37.985 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.895 29.386 35.181 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.792 29.392 36.944 1.00 0.00 H new ATOM 100 N ARG A 7 25.919 31.162 29.497 1.00 0.00 N ATOM 101 CA ARG A 7 27.202 31.268 28.771 1.00 0.00 C ATOM 102 C ARG A 7 27.013 32.039 27.461 1.00 0.00 C ATOM 103 O ARG A 7 27.783 32.955 27.174 1.00 0.00 O ATOM 104 CB ARG A 7 27.819 29.881 28.481 1.00 0.00 C ATOM 105 CG ARG A 7 28.016 28.974 29.708 1.00 0.00 C ATOM 106 CD ARG A 7 28.699 27.647 29.318 1.00 0.00 C ATOM 107 NE ARG A 7 28.649 26.676 30.425 1.00 0.00 N ATOM 108 CZ ARG A 7 29.082 25.427 30.435 1.00 0.00 C ATOM 109 NH1 ARG A 7 29.577 24.830 29.392 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 29.019 24.736 31.535 1.00 0.00 N ATOM 0 H ARG A 7 25.548 30.212 29.512 1.00 0.00 H new ATOM 0 HA ARG A 7 27.893 31.812 29.415 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.181 29.362 27.766 1.00 0.00 H new ATOM 0 HB3 ARG A 7 28.786 30.026 27.999 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.620 29.492 30.453 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.050 28.767 30.169 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.208 27.227 28.440 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.737 27.836 29.043 1.00 0.00 H new ATOM 0 HE ARG A 7 28.228 27.009 31.292 1.00 0.00 H new ATOM 0 HH11 ARG A 7 29.647 25.328 28.505 1.00 0.00 H new ATOM 0 HH12 ARG A 7 29.895 23.863 29.461 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.638 25.158 32.381 1.00 0.00 H new ATOM 0 HH22 ARG A 7 29.351 23.772 31.551 1.00 0.00 H new ATOM 124 N CYS A 8 25.938 31.736 26.727 1.00 0.00 N ATOM 125 CA CYS A 8 25.570 32.424 25.483 1.00 0.00 C ATOM 126 C CYS A 8 25.367 33.938 25.702 1.00 0.00 C ATOM 127 O CYS A 8 26.002 34.742 25.021 1.00 0.00 O ATOM 128 CB CYS A 8 24.333 31.733 24.886 1.00 0.00 C ATOM 129 SG CYS A 8 23.642 32.460 23.372 1.00 0.00 S ATOM 0 H CYS A 8 25.287 30.994 26.984 1.00 0.00 H new ATOM 0 HA CYS A 8 26.388 32.349 24.766 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.591 30.695 24.678 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.551 31.721 25.645 1.00 0.00 H new ATOM 134 N GLU A 9 24.587 34.342 26.715 1.00 0.00 N ATOM 135 CA GLU A 9 24.413 35.754 27.107 1.00 0.00 C ATOM 136 C GLU A 9 25.732 36.446 27.474 1.00 0.00 C ATOM 137 O GLU A 9 25.968 37.559 27.020 1.00 0.00 O ATOM 138 CB GLU A 9 23.424 35.862 28.281 1.00 0.00 C ATOM 139 CG GLU A 9 21.954 35.899 27.828 1.00 0.00 C ATOM 140 CD GLU A 9 21.460 37.296 27.411 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.269 38.214 27.147 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.227 37.494 27.340 1.00 0.00 O1- ATOM 0 H GLU A 9 24.052 33.693 27.293 1.00 0.00 H new ATOM 0 HA GLU A 9 24.016 36.271 26.233 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.571 35.015 28.951 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.645 36.763 28.853 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.826 35.215 26.989 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.326 35.530 28.639 1.00 0.00 H new ATOM 149 N LEU A 10 26.630 35.785 28.211 1.00 0.00 N ATOM 150 CA LEU A 10 27.940 36.307 28.604 1.00 0.00 C ATOM 151 C LEU A 10 28.826 36.553 27.365 1.00 0.00 C ATOM 152 O LEU A 10 29.501 37.584 27.271 1.00 0.00 O ATOM 153 CB LEU A 10 28.503 35.301 29.635 1.00 0.00 C ATOM 154 CG LEU A 10 30.022 35.122 29.672 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.773 36.359 30.155 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.392 33.955 30.588 1.00 0.00 C ATOM 0 H LEU A 10 26.459 34.842 28.561 1.00 0.00 H new ATOM 0 HA LEU A 10 27.890 37.290 29.073 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.174 35.612 30.627 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.052 34.328 29.440 1.00 0.00 H new ATOM 0 HG LEU A 10 30.321 34.932 28.641 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.844 36.157 30.155 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.561 37.196 29.490 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.451 36.608 31.166 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.475 33.837 30.607 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.031 34.156 31.597 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.933 33.040 30.214 1.00 0.00 H new ATOM 168 N SER A 11 28.780 35.651 26.375 1.00 0.00 N ATOM 169 CA SER A 11 29.519 35.811 25.112 1.00 0.00 C ATOM 170 C SER A 11 29.109 37.081 24.356 1.00 0.00 C ATOM 171 O SER A 11 29.956 37.775 23.792 1.00 0.00 O ATOM 172 CB SER A 11 29.360 34.559 24.233 1.00 0.00 C ATOM 173 OG SER A 11 28.174 34.531 23.454 1.00 0.00 O ATOM 0 H SER A 11 28.232 34.792 26.425 1.00 0.00 H new ATOM 0 HA SER A 11 30.574 35.926 25.362 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.219 34.488 23.566 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.380 33.677 24.873 1.00 0.00 H new ATOM 0 HG SER A 11 27.393 34.527 24.047 1.00 0.00 H new ATOM 179 N CYS A 12 27.820 37.423 24.410 1.00 0.00 N ATOM 180 CA CYS A 12 27.256 38.601 23.744 1.00 0.00 C ATOM 181 C CYS A 12 27.381 39.882 24.595 1.00 0.00 C ATOM 182 O CYS A 12 27.698 40.944 24.058 1.00 0.00 O ATOM 183 CB CYS A 12 25.806 38.301 23.347 1.00 0.00 C ATOM 184 SG CYS A 12 25.578 36.758 22.428 1.00 0.00 S ATOM 0 H CYS A 12 27.127 36.881 24.926 1.00 0.00 H new ATOM 0 HA CYS A 12 27.835 38.805 22.843 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.197 38.264 24.250 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.431 39.127 22.743 1.00 0.00 H new ATOM 189 N ARG A 13 27.228 39.796 25.925 1.00 0.00 N ATOM 190 CA ARG A 13 27.424 40.893 26.890 1.00 0.00 C ATOM 191 C ARG A 13 28.822 41.496 26.796 1.00 0.00 C ATOM 192 O ARG A 13 28.977 42.717 26.793 1.00 0.00 O ATOM 193 CB ARG A 13 27.164 40.331 28.297 1.00 0.00 C ATOM 194 CG ARG A 13 27.146 41.402 29.398 1.00 0.00 C ATOM 195 CD ARG A 13 26.691 40.797 30.734 1.00 0.00 C ATOM 196 NE ARG A 13 25.297 40.321 30.655 1.00 0.00 N ATOM 197 CZ ARG A 13 24.819 39.130 30.964 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.551 38.176 31.462 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 23.562 38.871 30.759 1.00 0.00 N ATOM 0 H ARG A 13 26.953 38.925 26.378 1.00 0.00 H new ATOM 0 HA ARG A 13 26.729 41.702 26.665 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.209 39.806 28.298 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.932 39.595 28.532 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.140 41.834 29.508 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.476 42.213 29.113 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.346 39.969 31.004 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.779 41.543 31.523 1.00 0.00 H new ATOM 0 HE ARG A 13 24.614 41.000 30.318 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.545 38.331 31.631 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.131 37.273 31.683 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.952 39.586 30.362 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.185 37.953 30.995 1.00 0.00 H new ATOM 213 N SER A 14 29.824 40.640 26.604 1.00 0.00 N ATOM 214 CA SER A 14 31.224 41.040 26.393 1.00 0.00 C ATOM 215 C SER A 14 31.428 41.885 25.112 1.00 0.00 C ATOM 216 O SER A 14 32.360 42.692 25.033 1.00 0.00 O ATOM 217 CB SER A 14 32.107 39.784 26.361 1.00 0.00 C ATOM 218 OG SER A 14 31.883 38.990 27.517 1.00 0.00 O ATOM 0 H SER A 14 29.689 39.629 26.590 1.00 0.00 H new ATOM 0 HA SER A 14 31.513 41.682 27.225 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.890 39.202 25.465 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.157 40.072 26.308 1.00 0.00 H new ATOM 0 HG SER A 14 31.056 38.476 27.406 1.00 0.00 H new ATOM 224 N LEU A 15 30.510 41.758 24.143 1.00 0.00 N ATOM 225 CA LEU A 15 30.412 42.525 22.893 1.00 0.00 C ATOM 226 C LEU A 15 29.297 43.605 22.909 1.00 0.00 C ATOM 227 O LEU A 15 29.028 44.234 21.883 1.00 0.00 O ATOM 228 CB LEU A 15 30.219 41.533 21.726 1.00 0.00 C ATOM 229 CG LEU A 15 31.338 40.485 21.565 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.967 39.502 20.454 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.672 41.138 21.205 1.00 0.00 C ATOM 0 H LEU A 15 29.763 41.067 24.218 1.00 0.00 H new ATOM 0 HA LEU A 15 31.339 43.085 22.768 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.272 41.012 21.866 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.137 42.099 20.798 1.00 0.00 H new ATOM 0 HG LEU A 15 31.444 39.969 22.519 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.760 38.763 20.343 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.035 38.999 20.710 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.841 40.043 19.516 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.437 40.369 21.100 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.570 41.679 20.265 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.962 41.832 21.994 1.00 0.00 H new ATOM 243 N GLY A 16 28.647 43.840 24.055 1.00 0.00 N ATOM 244 CA GLY A 16 27.649 44.901 24.259 1.00 0.00 C ATOM 245 C GLY A 16 26.227 44.605 23.753 1.00 0.00 C ATOM 246 O GLY A 16 25.485 45.557 23.494 1.00 0.00 O ATOM 0 H GLY A 16 28.805 43.280 24.893 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.594 45.119 25.326 1.00 0.00 H new ATOM 0 HA3 GLY A 16 28.006 45.806 23.767 1.00 0.00 H new ATOM 250 N LEU A 17 25.826 43.334 23.600 1.00 0.00 N ATOM 251 CA LEU A 17 24.488 42.945 23.126 1.00 0.00 C ATOM 252 C LEU A 17 23.966 41.644 23.775 1.00 0.00 C ATOM 253 O LEU A 17 24.644 41.037 24.602 1.00 0.00 O ATOM 254 CB LEU A 17 24.443 42.964 21.576 1.00 0.00 C ATOM 255 CG LEU A 17 25.156 41.819 20.835 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.654 41.754 19.393 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.670 41.992 20.774 1.00 0.00 C ATOM 0 H LEU A 17 26.429 42.537 23.804 1.00 0.00 H new ATOM 0 HA LEU A 17 23.771 43.693 23.466 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.397 42.965 21.269 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.875 43.906 21.238 1.00 0.00 H new ATOM 0 HG LEU A 17 24.932 40.911 21.395 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.159 40.943 18.868 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.579 41.574 19.390 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.866 42.698 18.891 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.111 41.151 20.239 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.910 42.919 20.254 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.073 42.029 21.786 1.00 0.00 H new ATOM 269 N LEU A 18 22.730 41.245 23.457 1.00 0.00 N ATOM 270 CA LEU A 18 22.017 40.162 24.149 1.00 0.00 C ATOM 271 C LEU A 18 22.246 38.794 23.493 1.00 0.00 C ATOM 272 O LEU A 18 22.462 38.710 22.285 1.00 0.00 O ATOM 273 CB LEU A 18 20.519 40.504 24.259 1.00 0.00 C ATOM 274 CG LEU A 18 20.205 41.885 24.869 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.695 42.087 24.921 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.768 42.058 26.280 1.00 0.00 C ATOM 0 H LEU A 18 22.189 41.669 22.703 1.00 0.00 H new ATOM 0 HA LEU A 18 22.428 40.080 25.155 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.077 40.455 23.264 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.031 39.738 24.862 1.00 0.00 H new ATOM 0 HG LEU A 18 20.683 42.626 24.229 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.473 43.063 25.352 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.286 42.035 23.912 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.245 41.308 25.536 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.514 43.050 26.654 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.340 41.301 26.938 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.852 41.946 26.255 1.00 0.00 H new ATOM 288 N GLY A 19 22.167 37.715 24.273 1.00 0.00 N ATOM 289 CA GLY A 19 22.282 36.333 23.788 1.00 0.00 C ATOM 290 C GLY A 19 20.942 35.663 23.469 1.00 0.00 C ATOM 291 O GLY A 19 19.950 35.842 24.185 1.00 0.00 O ATOM 0 H GLY A 19 22.018 37.775 25.280 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.901 36.326 22.891 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.802 35.739 24.539 1.00 0.00 H new ATOM 295 N LYS A 20 20.910 34.847 22.411 1.00 0.00 N ATOM 296 CA LYS A 20 19.745 34.064 21.977 1.00 0.00 C ATOM 297 C LYS A 20 20.190 32.629 21.649 1.00 0.00 C ATOM 298 O LYS A 20 21.007 32.405 20.755 1.00 0.00 O ATOM 299 CB LYS A 20 19.076 34.799 20.798 1.00 0.00 C ATOM 300 CG LYS A 20 17.594 34.438 20.593 1.00 0.00 C ATOM 301 CD LYS A 20 16.590 35.423 21.220 1.00 0.00 C ATOM 302 CE LYS A 20 16.676 35.538 22.744 1.00 0.00 C ATOM 303 NZ LYS A 20 15.589 36.386 23.289 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.723 34.707 21.811 1.00 0.00 H new ATOM 0 HA LYS A 20 18.997 33.976 22.765 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.158 35.874 20.960 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.624 34.572 19.884 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.396 34.373 19.523 1.00 0.00 H new ATOM 0 HG3 LYS A 20 17.416 33.447 21.010 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.749 36.410 20.785 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.581 35.114 20.949 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.621 34.544 23.188 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.642 35.959 23.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.678 36.442 24.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.657 37.341 22.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.668 35.971 23.043 1.00 0.00 H new ATOM 317 N CYS A 21 19.711 31.664 22.436 1.00 0.00 N ATOM 318 CA CYS A 21 20.163 30.271 22.400 1.00 0.00 C ATOM 319 C CYS A 21 19.110 29.375 21.730 1.00 0.00 C ATOM 320 O CYS A 21 17.988 29.260 22.224 1.00 0.00 O ATOM 321 CB CYS A 21 20.512 29.830 23.831 1.00 0.00 C ATOM 322 SG CYS A 21 21.896 28.661 23.921 1.00 0.00 S ATOM 0 H CYS A 21 18.983 31.832 23.131 1.00 0.00 H new ATOM 0 HA CYS A 21 21.062 30.176 21.791 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.755 30.712 24.424 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.633 29.373 24.285 1.00 0.00 H new ATOM 327 N ILE A 22 19.464 28.756 20.606 1.00 0.00 N ATOM 328 CA ILE A 22 18.533 28.028 19.731 1.00 0.00 C ATOM 329 C ILE A 22 18.295 26.599 20.242 1.00 0.00 C ATOM 330 O ILE A 22 17.157 26.128 20.298 1.00 0.00 O ATOM 331 CB ILE A 22 19.087 28.051 18.283 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.152 29.497 17.731 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.252 27.176 17.330 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.236 29.680 16.662 1.00 0.00 C ATOM 0 H ILE A 22 20.426 28.743 20.266 1.00 0.00 H new ATOM 0 HA ILE A 22 17.559 28.518 19.738 1.00 0.00 H new ATOM 0 HB ILE A 22 20.095 27.639 18.332 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.183 29.763 17.308 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.340 30.186 18.554 1.00 0.00 H new ATOM 0 HG21 ILE A 22 18.677 27.222 16.327 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.262 26.144 17.681 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.225 27.541 17.306 1.00 0.00 H new ATOM 0 HD11 ILE A 22 20.233 30.713 16.314 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.211 29.444 17.088 1.00 0.00 H new ATOM 0 HD13 ILE A 22 20.036 29.014 15.823 1.00 0.00 H new ATOM 346 N GLY A 23 19.377 25.916 20.608 1.00 0.00 N ATOM 347 CA GLY A 23 19.438 24.484 20.927 1.00 0.00 C ATOM 348 C GLY A 23 20.694 23.884 20.294 1.00 0.00 C ATOM 349 O GLY A 23 20.779 23.771 19.071 1.00 0.00 O ATOM 0 H GLY A 23 20.287 26.368 20.696 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.456 24.340 22.007 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.549 23.977 20.552 1.00 0.00 H new ATOM 353 N GLU A 24 21.697 23.570 21.118 1.00 0.00 N ATOM 354 CA GLU A 24 23.080 23.226 20.716 1.00 0.00 C ATOM 355 C GLU A 24 23.847 24.329 19.945 1.00 0.00 C ATOM 356 O GLU A 24 24.996 24.122 19.530 1.00 0.00 O ATOM 357 CB GLU A 24 23.156 21.851 20.013 1.00 0.00 C ATOM 358 CG GLU A 24 22.663 20.674 20.868 1.00 0.00 C ATOM 359 CD GLU A 24 23.360 20.588 22.233 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.549 20.971 22.348 1.00 0.00 O ATOM 361 OE2 GLU A 24 22.706 20.200 23.231 1.00 0.00 O1- ATOM 0 H GLU A 24 21.571 23.545 22.130 1.00 0.00 H new ATOM 0 HA GLU A 24 23.620 23.150 21.660 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.566 21.891 19.097 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.189 21.663 19.719 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.588 20.769 21.021 1.00 0.00 H new ATOM 0 HG3 GLU A 24 22.827 19.744 20.324 1.00 0.00 H new ATOM 368 N GLU A 25 23.253 25.516 19.796 1.00 0.00 N ATOM 369 CA GLU A 25 23.815 26.662 19.082 1.00 0.00 C ATOM 370 C GLU A 25 23.337 28.003 19.661 1.00 0.00 C ATOM 371 O GLU A 25 22.207 28.115 20.147 1.00 0.00 O ATOM 372 CB GLU A 25 23.499 26.530 17.576 1.00 0.00 C ATOM 373 CG GLU A 25 24.099 27.596 16.641 1.00 0.00 C ATOM 374 CD GLU A 25 25.633 27.566 16.605 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.221 27.446 15.503 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.278 27.650 17.673 1.00 0.00 O1- ATOM 0 H GLU A 25 22.331 25.711 20.186 1.00 0.00 H new ATOM 0 HA GLU A 25 24.897 26.658 19.214 1.00 0.00 H new ATOM 0 HB2 GLU A 25 23.845 25.552 17.241 1.00 0.00 H new ATOM 0 HB3 GLU A 25 22.416 26.543 17.454 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.714 27.445 15.632 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.768 28.583 16.964 1.00 0.00 H new ATOM 383 N CYS A 26 24.209 29.014 19.598 1.00 0.00 N ATOM 384 CA CYS A 26 24.018 30.360 20.139 1.00 0.00 C ATOM 385 C CYS A 26 24.277 31.426 19.059 1.00 0.00 C ATOM 386 O CYS A 26 25.185 31.280 18.232 1.00 0.00 O ATOM 387 CB CYS A 26 24.953 30.532 21.348 1.00 0.00 C ATOM 388 SG CYS A 26 25.139 32.214 22.015 1.00 0.00 S ATOM 0 H CYS A 26 25.116 28.908 19.143 1.00 0.00 H new ATOM 0 HA CYS A 26 22.986 30.492 20.464 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.592 29.888 22.150 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.941 30.168 21.067 1.00 0.00 H new ATOM 393 N LYS A 27 23.493 32.513 19.100 1.00 0.00 N ATOM 394 CA LYS A 27 23.670 33.754 18.329 1.00 0.00 C ATOM 395 C LYS A 27 23.444 34.965 19.239 1.00 0.00 C ATOM 396 O LYS A 27 22.767 34.849 20.262 1.00 0.00 O ATOM 397 CB LYS A 27 22.699 33.804 17.133 1.00 0.00 C ATOM 398 CG LYS A 27 22.995 32.754 16.051 1.00 0.00 C ATOM 399 CD LYS A 27 22.054 32.936 14.850 1.00 0.00 C ATOM 400 CE LYS A 27 22.343 31.866 13.792 1.00 0.00 C ATOM 401 NZ LYS A 27 21.405 31.953 12.647 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.673 32.553 19.705 1.00 0.00 H new ATOM 0 HA LYS A 27 24.688 33.777 17.941 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.681 33.661 17.497 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.740 34.796 16.684 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.031 32.842 15.725 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.875 31.753 16.465 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.016 32.866 15.176 1.00 0.00 H new ATOM 0 HD3 LYS A 27 22.187 33.929 14.421 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.366 31.978 13.433 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.271 30.878 14.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.634 31.212 11.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.431 31.821 12.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.492 32.887 12.197 1.00 0.00 H new ATOM 415 N CYS A 28 23.959 36.132 18.860 1.00 0.00 N ATOM 416 CA CYS A 28 23.667 37.386 19.563 1.00 0.00 C ATOM 417 C CYS A 28 22.614 38.236 18.824 1.00 0.00 C ATOM 418 O CYS A 28 22.501 38.162 17.598 1.00 0.00 O ATOM 419 CB CYS A 28 24.961 38.159 19.845 1.00 0.00 C ATOM 420 SG CYS A 28 26.307 37.204 20.589 1.00 0.00 S ATOM 0 H CYS A 28 24.587 36.239 18.063 1.00 0.00 H new ATOM 0 HA CYS A 28 23.220 37.137 20.525 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.319 38.585 18.907 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.726 38.994 20.505 1.00 0.00 H new ATOM 425 N VAL A 29 21.857 39.061 19.555 1.00 0.00 N ATOM 426 CA VAL A 29 20.773 39.922 19.037 1.00 0.00 C ATOM 427 C VAL A 29 20.864 41.359 19.589 1.00 0.00 C ATOM 428 O VAL A 29 21.264 41.537 20.746 1.00 0.00 O ATOM 429 CB VAL A 29 19.370 39.334 19.309 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.151 38.026 18.545 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.072 39.093 20.793 1.00 0.00 C ATOM 0 H VAL A 29 21.982 39.156 20.563 1.00 0.00 H new ATOM 0 HA VAL A 29 20.914 39.960 17.957 1.00 0.00 H new ATOM 0 HB VAL A 29 18.679 40.099 18.954 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.154 37.641 18.760 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.246 38.210 17.475 1.00 0.00 H new ATOM 0 HG13 VAL A 29 19.897 37.294 18.855 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.069 38.680 20.900 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.799 38.391 21.201 1.00 0.00 H new ATOM 0 HG23 VAL A 29 19.135 40.037 21.335 1.00 0.00 H new ATOM 441 N PRO A 30 20.509 42.399 18.803 1.00 0.00 N ATOM 442 CA PRO A 30 20.553 43.794 19.250 1.00 0.00 C ATOM 443 C PRO A 30 19.620 44.098 20.432 1.00 0.00 C ATOM 444 O PRO A 30 18.541 43.509 20.562 1.00 0.00 O ATOM 445 CB PRO A 30 20.189 44.647 18.026 1.00 0.00 C ATOM 446 CG PRO A 30 20.540 43.747 16.847 1.00 0.00 C ATOM 447 CD PRO A 30 20.201 42.358 17.377 1.00 0.00 C ATOM 0 HA PRO A 30 21.550 44.020 19.629 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.133 44.917 18.025 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.756 45.578 18.003 1.00 0.00 H new ATOM 0 HG2 PRO A 30 19.958 43.996 15.960 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.591 43.831 16.572 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.151 42.119 17.209 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.787 41.591 16.871 1.00 0.00 H new ATOM 455 N ALA A 31 20.006 45.073 21.261 1.00 0.00 N ATOM 456 CA ALA A 31 19.208 45.597 22.377 1.00 0.00 C ATOM 457 C ALA A 31 18.034 46.459 21.892 1.00 0.00 C ATOM 458 O ALA A 31 18.256 47.616 21.459 1.00 0.00 O ATOM 459 CB ALA A 31 20.138 46.348 23.343 1.00 0.00 C ATOM 460 OXT ALA A 31 16.886 45.967 21.912 1.00 0.00 O1- ATOM 0 H ALA A 31 20.911 45.535 21.172 1.00 0.00 H new ATOM 0 HA ALA A 31 18.748 44.766 22.913 1.00 0.00 H new ATOM 0 HB1 ALA A 31 19.556 46.742 24.176 1.00 0.00 H new ATOM 0 HB2 ALA A 31 20.898 45.664 23.722 1.00 0.00 H new ATOM 0 HB3 ALA A 31 20.621 47.171 22.817 1.00 0.00 H new