USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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= -0.114 X(o=-0.11,f=0) USER MOD Single : A 11 SER OG : rot 107:sc= 1.22 USER MOD Single : A 14 SER OG : rot -83:sc= 1.29 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 Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 17.840 28.609 18.250 1.00 0.00 N ATOM 34 CA CYS A 3 18.694 27.983 19.268 1.00 0.00 C ATOM 35 C CYS A 3 18.912 28.877 20.507 1.00 0.00 C ATOM 36 O CYS A 3 19.173 30.081 20.402 1.00 0.00 O ATOM 37 CB CYS A 3 20.014 27.519 18.629 1.00 0.00 C ATOM 38 SG CYS A 3 21.092 28.799 17.941 1.00 0.00 S ATOM 0 HA CYS A 3 18.173 27.105 19.649 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.579 26.969 19.382 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.775 26.814 17.833 1.00 0.00 H new ATOM 43 N ASN A 4 18.828 28.275 21.699 1.00 0.00 N ATOM 44 CA ASN A 4 19.111 28.909 22.995 1.00 0.00 C ATOM 45 C ASN A 4 20.596 28.692 23.342 1.00 0.00 C ATOM 46 O ASN A 4 20.945 27.845 24.174 1.00 0.00 O ATOM 47 CB ASN A 4 18.136 28.389 24.082 1.00 0.00 C ATOM 48 CG ASN A 4 16.643 28.506 23.797 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.833 27.849 24.438 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.198 29.326 22.877 1.00 0.00 N ATOM 0 H ASN A 4 18.551 27.298 21.793 1.00 0.00 H new ATOM 0 HA ASN A 4 18.942 29.985 22.942 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.363 27.339 24.264 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.346 28.925 25.007 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.195 29.407 22.708 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.854 29.884 22.330 1.00 0.00 H new ATOM 57 N LEU A 5 21.479 29.393 22.623 1.00 0.00 N ATOM 58 CA LEU A 5 22.927 29.169 22.656 1.00 0.00 C ATOM 59 C LEU A 5 23.561 29.567 23.998 1.00 0.00 C ATOM 60 O LEU A 5 24.355 28.793 24.532 1.00 0.00 O ATOM 61 CB LEU A 5 23.570 29.881 21.451 1.00 0.00 C ATOM 62 CG LEU A 5 25.107 29.810 21.389 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.631 28.375 21.332 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.588 30.544 20.140 1.00 0.00 C ATOM 0 H LEU A 5 21.202 30.145 21.991 1.00 0.00 H new ATOM 0 HA LEU A 5 23.120 28.100 22.572 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.165 29.448 20.536 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.271 30.929 21.467 1.00 0.00 H new ATOM 0 HG LEU A 5 25.488 30.270 22.301 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.720 28.387 21.290 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.308 27.834 22.222 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.239 27.879 20.444 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.676 30.499 20.088 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.162 30.072 19.254 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.270 31.586 20.185 1.00 0.00 H new ATOM 76 N ARG A 6 23.176 30.703 24.592 1.00 0.00 N ATOM 77 CA ARG A 6 23.706 31.146 25.900 1.00 0.00 C ATOM 78 C ARG A 6 23.442 30.108 27.006 1.00 0.00 C ATOM 79 O ARG A 6 24.354 29.744 27.751 1.00 0.00 O ATOM 80 CB ARG A 6 23.117 32.532 26.253 1.00 0.00 C ATOM 81 CG ARG A 6 24.149 33.565 26.740 1.00 0.00 C ATOM 82 CD ARG A 6 24.843 34.347 25.607 1.00 0.00 C ATOM 83 NE ARG A 6 25.729 33.513 24.772 1.00 0.00 N ATOM 84 CZ ARG A 6 26.168 33.793 23.560 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.958 34.924 22.961 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.859 32.903 22.916 1.00 0.00 N ATOM 0 H ARG A 6 22.492 31.342 24.187 1.00 0.00 H new ATOM 0 HA ARG A 6 24.790 31.238 25.826 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.611 32.931 25.374 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.359 32.403 27.026 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.653 34.273 27.404 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.908 33.053 27.331 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.083 34.803 24.973 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.425 35.160 26.041 1.00 0.00 H new ATOM 0 HE ARG A 6 26.034 32.627 25.174 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.426 35.658 23.429 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.325 35.080 22.022 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.056 32.000 23.348 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.205 33.106 21.978 1.00 0.00 H new ATOM 100 N ARG A 7 22.226 29.546 27.054 1.00 0.00 N ATOM 101 CA ARG A 7 21.863 28.438 27.965 1.00 0.00 C ATOM 102 C ARG A 7 22.477 27.084 27.582 1.00 0.00 C ATOM 103 O ARG A 7 22.732 26.261 28.465 1.00 0.00 O ATOM 104 CB ARG A 7 20.334 28.350 28.089 1.00 0.00 C ATOM 105 CG ARG A 7 19.784 29.487 28.967 1.00 0.00 C ATOM 106 CD ARG A 7 18.256 29.439 28.998 1.00 0.00 C ATOM 107 NE ARG A 7 17.689 30.425 29.935 1.00 0.00 N ATOM 108 CZ ARG A 7 16.480 30.947 29.876 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.621 30.620 28.958 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.114 31.813 30.771 1.00 0.00 N ATOM 0 H ARG A 7 21.455 29.847 26.458 1.00 0.00 H new ATOM 0 HA ARG A 7 22.296 28.674 28.937 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.882 28.400 27.098 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.055 27.388 28.518 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.178 29.398 29.979 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.117 30.450 28.579 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.868 29.626 27.997 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.931 28.439 29.284 1.00 0.00 H new ATOM 0 HE ARG A 7 18.288 30.732 30.701 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.872 29.934 28.246 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.696 31.049 28.950 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.760 32.084 31.512 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.180 32.222 30.733 1.00 0.00 H new ATOM 124 N CYS A 8 22.776 26.848 26.305 1.00 0.00 N ATOM 125 CA CYS A 8 23.525 25.667 25.863 1.00 0.00 C ATOM 126 C CYS A 8 24.968 25.707 26.389 1.00 0.00 C ATOM 127 O CYS A 8 25.410 24.774 27.051 1.00 0.00 O ATOM 128 CB CYS A 8 23.495 25.580 24.333 1.00 0.00 C ATOM 129 SG CYS A 8 24.473 24.238 23.608 1.00 0.00 S ATOM 0 H CYS A 8 22.506 27.471 25.544 1.00 0.00 H new ATOM 0 HA CYS A 8 23.053 24.774 26.272 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.459 25.465 24.013 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.851 26.526 23.926 1.00 0.00 H new ATOM 134 N GLU A 9 25.678 26.820 26.187 1.00 0.00 N ATOM 135 CA GLU A 9 27.074 27.010 26.601 1.00 0.00 C ATOM 136 C GLU A 9 27.310 26.797 28.102 1.00 0.00 C ATOM 137 O GLU A 9 28.283 26.140 28.489 1.00 0.00 O ATOM 138 CB GLU A 9 27.500 28.434 26.232 1.00 0.00 C ATOM 139 CG GLU A 9 27.766 28.605 24.734 1.00 0.00 C ATOM 140 CD GLU A 9 28.038 30.073 24.394 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.250 30.964 24.785 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.076 30.368 23.752 1.00 0.00 O1- ATOM 0 H GLU A 9 25.288 27.638 25.718 1.00 0.00 H new ATOM 0 HA GLU A 9 27.665 26.256 26.082 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.722 29.132 26.540 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.400 28.694 26.788 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.620 27.995 24.440 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.908 28.248 24.165 1.00 0.00 H new ATOM 149 N LEU A 10 26.409 27.305 28.952 1.00 0.00 N ATOM 150 CA LEU A 10 26.498 27.103 30.404 1.00 0.00 C ATOM 151 C LEU A 10 26.142 25.664 30.809 1.00 0.00 C ATOM 152 O LEU A 10 26.674 25.148 31.791 1.00 0.00 O ATOM 153 CB LEU A 10 25.685 28.194 31.125 1.00 0.00 C ATOM 154 CG LEU A 10 24.175 27.952 31.291 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.841 27.193 32.577 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.439 29.285 31.352 1.00 0.00 C ATOM 0 H LEU A 10 25.606 27.861 28.658 1.00 0.00 H new ATOM 0 HA LEU A 10 27.532 27.217 30.728 1.00 0.00 H new ATOM 0 HB2 LEU A 10 26.115 28.336 32.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.819 29.130 30.582 1.00 0.00 H new ATOM 0 HG LEU A 10 23.864 27.357 30.433 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.763 27.049 32.645 1.00 0.00 H new ATOM 0 HD12 LEU A 10 24.337 26.222 32.566 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.185 27.766 33.438 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.370 29.106 31.470 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.805 29.864 32.200 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.614 29.840 30.430 1.00 0.00 H new ATOM 168 N SER A 11 25.290 24.986 30.036 1.00 0.00 N ATOM 169 CA SER A 11 24.979 23.559 30.230 1.00 0.00 C ATOM 170 C SER A 11 26.158 22.659 29.823 1.00 0.00 C ATOM 171 O SER A 11 26.508 21.738 30.561 1.00 0.00 O ATOM 172 CB SER A 11 23.706 23.169 29.471 1.00 0.00 C ATOM 173 OG SER A 11 22.620 24.005 29.852 1.00 0.00 O ATOM 0 H SER A 11 24.792 25.409 29.253 1.00 0.00 H new ATOM 0 HA SER A 11 24.803 23.405 31.295 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.876 23.252 28.398 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.459 22.127 29.675 1.00 0.00 H new ATOM 0 HG SER A 11 22.420 24.632 29.126 1.00 0.00 H new ATOM 179 N CYS A 12 26.859 22.980 28.729 1.00 0.00 N ATOM 180 CA CYS A 12 28.098 22.313 28.300 1.00 0.00 C ATOM 181 C CYS A 12 29.219 22.453 29.346 1.00 0.00 C ATOM 182 O CYS A 12 30.045 21.551 29.516 1.00 0.00 O ATOM 183 CB CYS A 12 28.547 22.898 26.952 1.00 0.00 C ATOM 184 SG CYS A 12 27.384 22.659 25.583 1.00 0.00 S ATOM 0 H CYS A 12 26.574 23.731 28.100 1.00 0.00 H new ATOM 0 HA CYS A 12 27.893 21.248 28.192 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.721 23.967 27.078 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.502 22.449 26.679 1.00 0.00 H new ATOM 189 N ARG A 13 29.204 23.543 30.127 1.00 0.00 N ATOM 190 CA ARG A 13 30.133 23.763 31.244 1.00 0.00 C ATOM 191 C ARG A 13 29.999 22.713 32.356 1.00 0.00 C ATOM 192 O ARG A 13 30.986 22.458 33.044 1.00 0.00 O ATOM 193 CB ARG A 13 29.949 25.197 31.763 1.00 0.00 C ATOM 194 CG ARG A 13 31.216 25.740 32.439 1.00 0.00 C ATOM 195 CD ARG A 13 31.100 27.240 32.740 1.00 0.00 C ATOM 196 NE ARG A 13 29.957 27.535 33.623 1.00 0.00 N ATOM 197 CZ ARG A 13 29.880 28.445 34.573 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.843 29.258 34.885 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.778 28.547 35.238 1.00 0.00 N ATOM 0 H ARG A 13 28.538 24.305 29.999 1.00 0.00 H new ATOM 0 HA ARG A 13 31.152 23.642 30.877 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.675 25.849 30.933 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.123 25.221 32.473 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.396 25.196 33.366 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.077 25.564 31.794 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.020 27.589 33.208 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.989 27.791 31.806 1.00 0.00 H new ATOM 0 HE ARG A 13 29.123 26.965 33.481 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.729 29.216 34.382 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.713 29.939 35.633 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.994 27.932 35.023 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.692 29.243 35.979 1.00 0.00 H new ATOM 213 N SER A 14 28.854 22.025 32.472 1.00 0.00 N ATOM 214 CA SER A 14 28.693 20.865 33.375 1.00 0.00 C ATOM 215 C SER A 14 29.523 19.646 32.939 1.00 0.00 C ATOM 216 O SER A 14 30.008 18.887 33.784 1.00 0.00 O ATOM 217 CB SER A 14 27.215 20.472 33.529 1.00 0.00 C ATOM 218 OG SER A 14 26.717 19.781 32.394 1.00 0.00 O ATOM 0 H SER A 14 28.011 22.253 31.945 1.00 0.00 H new ATOM 0 HA SER A 14 29.075 21.187 34.344 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.099 19.844 34.413 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.619 21.369 33.695 1.00 0.00 H new ATOM 0 HG SER A 14 26.450 20.428 31.708 1.00 0.00 H new ATOM 224 N LEU A 15 29.754 19.479 31.630 1.00 0.00 N ATOM 225 CA LEU A 15 30.698 18.497 31.074 1.00 0.00 C ATOM 226 C LEU A 15 32.157 18.969 31.248 1.00 0.00 C ATOM 227 O LEU A 15 33.066 18.150 31.411 1.00 0.00 O ATOM 228 CB LEU A 15 30.407 18.257 29.576 1.00 0.00 C ATOM 229 CG LEU A 15 28.939 18.176 29.119 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.879 17.869 27.622 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.135 17.107 29.858 1.00 0.00 C ATOM 0 H LEU A 15 29.282 20.032 30.914 1.00 0.00 H new ATOM 0 HA LEU A 15 30.566 17.563 31.621 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.886 19.057 29.012 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.896 17.327 29.288 1.00 0.00 H new ATOM 0 HG LEU A 15 28.495 19.145 29.346 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.838 17.813 27.304 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.386 18.659 27.068 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.370 16.916 27.426 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.110 17.103 29.488 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.586 16.130 29.688 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.135 17.325 30.926 1.00 0.00 H new ATOM 243 N GLY A 16 32.355 20.295 31.226 1.00 0.00 N ATOM 244 CA GLY A 16 33.632 21.003 31.372 1.00 0.00 C ATOM 245 C GLY A 16 34.062 21.825 30.144 1.00 0.00 C ATOM 246 O GLY A 16 35.214 22.251 30.086 1.00 0.00 O ATOM 0 H GLY A 16 31.577 20.942 31.097 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.565 21.670 32.232 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.411 20.274 31.594 1.00 0.00 H new ATOM 250 N LEU A 17 33.164 22.057 29.176 1.00 0.00 N ATOM 251 CA LEU A 17 33.482 22.596 27.840 1.00 0.00 C ATOM 252 C LEU A 17 32.465 23.633 27.305 1.00 0.00 C ATOM 253 O LEU A 17 31.464 23.938 27.958 1.00 0.00 O ATOM 254 CB LEU A 17 33.686 21.408 26.869 1.00 0.00 C ATOM 255 CG LEU A 17 32.691 20.233 26.995 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.200 19.750 25.639 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.360 19.023 27.644 1.00 0.00 C ATOM 0 H LEU A 17 32.169 21.871 29.301 1.00 0.00 H new ATOM 0 HA LEU A 17 34.404 23.172 27.924 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.636 21.789 25.849 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.694 21.018 27.014 1.00 0.00 H new ATOM 0 HG LEU A 17 31.863 20.614 27.593 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.503 18.923 25.778 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.696 20.567 25.122 1.00 0.00 H new ATOM 0 HD13 LEU A 17 33.049 19.413 25.044 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.640 18.208 27.722 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.205 18.704 27.034 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.713 19.293 28.639 1.00 0.00 H new ATOM 269 N LEU A 18 32.739 24.218 26.130 1.00 0.00 N ATOM 270 CA LEU A 18 31.879 25.197 25.441 1.00 0.00 C ATOM 271 C LEU A 18 30.790 24.541 24.569 1.00 0.00 C ATOM 272 O LEU A 18 30.844 23.341 24.289 1.00 0.00 O ATOM 273 CB LEU A 18 32.762 26.200 24.667 1.00 0.00 C ATOM 274 CG LEU A 18 33.446 25.684 23.379 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.587 25.888 22.129 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.754 26.437 23.139 1.00 0.00 C ATOM 0 H LEU A 18 33.595 24.017 25.613 1.00 0.00 H new ATOM 0 HA LEU A 18 31.316 25.749 26.193 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.146 27.060 24.403 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.538 26.559 25.342 1.00 0.00 H new ATOM 0 HG LEU A 18 33.610 24.618 23.536 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.118 25.507 21.257 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.645 25.352 22.243 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.385 26.951 21.996 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.226 26.065 22.230 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.546 27.502 23.031 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.424 26.282 23.985 1.00 0.00 H new ATOM 288 N GLY A 19 29.810 25.340 24.124 1.00 0.00 N ATOM 289 CA GLY A 19 28.720 24.923 23.229 1.00 0.00 C ATOM 290 C GLY A 19 28.582 25.780 21.961 1.00 0.00 C ATOM 291 O GLY A 19 28.950 26.958 21.957 1.00 0.00 O ATOM 0 H GLY A 19 29.752 26.324 24.385 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.882 23.886 22.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.780 24.956 23.780 1.00 0.00 H new ATOM 295 N LYS A 20 28.064 25.186 20.876 1.00 0.00 N ATOM 296 CA LYS A 20 27.960 25.768 19.522 1.00 0.00 C ATOM 297 C LYS A 20 26.607 25.442 18.881 1.00 0.00 C ATOM 298 O LYS A 20 26.176 24.290 18.890 1.00 0.00 O ATOM 299 CB LYS A 20 29.097 25.244 18.623 1.00 0.00 C ATOM 300 CG LYS A 20 30.489 25.506 19.212 1.00 0.00 C ATOM 301 CD LYS A 20 31.635 25.049 18.303 1.00 0.00 C ATOM 302 CE LYS A 20 31.703 25.861 17.007 1.00 0.00 C ATOM 303 NZ LYS A 20 33.079 25.898 16.474 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.686 24.239 20.917 1.00 0.00 H new ATOM 0 HA LYS A 20 28.046 26.850 19.619 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.968 24.173 18.469 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.027 25.717 17.644 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.596 26.573 19.409 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.571 24.995 20.171 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.580 25.142 18.838 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.507 23.994 18.062 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.034 25.424 16.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.354 26.877 17.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.096 26.455 15.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.711 26.336 17.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.401 24.929 16.276 1.00 0.00 H new ATOM 317 N CYS A 21 25.943 26.448 18.314 1.00 0.00 N ATOM 318 CA CYS A 21 24.643 26.309 17.654 1.00 0.00 C ATOM 319 C CYS A 21 24.782 25.744 16.228 1.00 0.00 C ATOM 320 O CYS A 21 25.622 26.195 15.441 1.00 0.00 O ATOM 321 CB CYS A 21 23.919 27.660 17.684 1.00 0.00 C ATOM 322 SG CYS A 21 22.369 27.747 16.751 1.00 0.00 S ATOM 0 H CYS A 21 26.300 27.403 18.300 1.00 0.00 H new ATOM 0 HA CYS A 21 24.040 25.582 18.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.710 27.916 18.723 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.596 28.422 17.298 1.00 0.00 H new ATOM 327 N ILE A 22 23.943 24.753 15.913 1.00 0.00 N ATOM 328 CA ILE A 22 23.891 24.011 14.638 1.00 0.00 C ATOM 329 C ILE A 22 22.824 24.573 13.679 1.00 0.00 C ATOM 330 O ILE A 22 22.836 24.324 12.474 1.00 0.00 O ATOM 331 CB ILE A 22 23.715 22.497 14.935 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.713 21.966 15.998 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.807 21.632 13.668 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.197 22.211 15.686 1.00 0.00 C ATOM 0 H ILE A 22 23.240 24.424 16.575 1.00 0.00 H new ATOM 0 HA ILE A 22 24.835 24.143 14.108 1.00 0.00 H new ATOM 0 HB ILE A 22 22.708 22.411 15.343 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.479 22.430 16.956 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.556 20.894 16.116 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.677 20.583 13.933 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.026 21.928 12.968 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.783 21.770 13.203 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.810 21.803 16.489 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.457 21.722 14.747 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.379 23.282 15.600 1.00 0.00 H new ATOM 346 N GLY A 23 21.926 25.383 14.230 1.00 0.00 N ATOM 347 CA GLY A 23 20.803 26.033 13.555 1.00 0.00 C ATOM 348 C GLY A 23 19.681 26.314 14.551 1.00 0.00 C ATOM 349 O GLY A 23 19.542 27.429 15.045 1.00 0.00 O ATOM 0 H GLY A 23 21.963 25.619 15.222 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.135 26.965 13.097 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.434 25.396 12.751 1.00 0.00 H new ATOM 353 N GLU A 24 18.916 25.281 14.892 1.00 0.00 N ATOM 354 CA GLU A 24 17.936 25.270 15.987 1.00 0.00 C ATOM 355 C GLU A 24 18.438 24.484 17.203 1.00 0.00 C ATOM 356 O GLU A 24 18.064 24.801 18.332 1.00 0.00 O ATOM 357 CB GLU A 24 16.623 24.639 15.509 1.00 0.00 C ATOM 358 CG GLU A 24 15.970 25.457 14.394 1.00 0.00 C ATOM 359 CD GLU A 24 14.561 24.964 14.078 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.729 25.784 13.629 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.257 23.746 14.170 1.00 0.00 O1- ATOM 0 H GLU A 24 18.959 24.390 14.397 1.00 0.00 H new ATOM 0 HA GLU A 24 17.780 26.307 16.285 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.815 23.627 15.152 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.934 24.555 16.349 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.930 26.506 14.689 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.584 25.401 13.495 1.00 0.00 H new ATOM 368 N GLU A 25 19.271 23.467 16.990 1.00 0.00 N ATOM 369 CA GLU A 25 19.949 22.711 18.047 1.00 0.00 C ATOM 370 C GLU A 25 21.340 23.283 18.366 1.00 0.00 C ATOM 371 O GLU A 25 21.863 24.155 17.669 1.00 0.00 O ATOM 372 CB GLU A 25 20.024 21.225 17.654 1.00 0.00 C ATOM 373 CG GLU A 25 18.655 20.531 17.707 1.00 0.00 C ATOM 374 CD GLU A 25 18.202 20.247 19.145 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.363 21.017 19.680 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.626 19.222 19.737 1.00 0.00 O1- ATOM 0 H GLU A 25 19.501 23.135 16.053 1.00 0.00 H new ATOM 0 HA GLU A 25 19.365 22.804 18.962 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.432 21.139 16.647 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.714 20.710 18.322 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.913 21.157 17.212 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.703 19.594 17.152 1.00 0.00 H new ATOM 383 N CYS A 26 21.954 22.777 19.433 1.00 0.00 N ATOM 384 CA CYS A 26 23.292 23.143 19.883 1.00 0.00 C ATOM 385 C CYS A 26 24.030 21.922 20.462 1.00 0.00 C ATOM 386 O CYS A 26 23.417 21.112 21.171 1.00 0.00 O ATOM 387 CB CYS A 26 23.147 24.302 20.880 1.00 0.00 C ATOM 388 SG CYS A 26 24.668 24.860 21.685 1.00 0.00 S ATOM 0 H CYS A 26 21.516 22.075 20.029 1.00 0.00 H new ATOM 0 HA CYS A 26 23.911 23.479 19.051 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.705 25.150 20.357 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.440 24.002 21.654 1.00 0.00 H new ATOM 393 N LYS A 27 25.332 21.799 20.164 1.00 0.00 N ATOM 394 CA LYS A 27 26.218 20.712 20.629 1.00 0.00 C ATOM 395 C LYS A 27 27.407 21.258 21.425 1.00 0.00 C ATOM 396 O LYS A 27 27.846 22.384 21.192 1.00 0.00 O ATOM 397 CB LYS A 27 26.643 19.806 19.448 1.00 0.00 C ATOM 398 CG LYS A 27 28.005 20.143 18.809 1.00 0.00 C ATOM 399 CD LYS A 27 28.329 19.368 17.516 1.00 0.00 C ATOM 400 CE LYS A 27 27.996 17.873 17.586 1.00 0.00 C ATOM 401 NZ LYS A 27 28.748 17.091 16.578 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.817 22.474 19.573 1.00 0.00 H new ATOM 0 HA LYS A 27 25.658 20.083 21.321 1.00 0.00 H new ATOM 0 HB2 LYS A 27 26.670 18.774 19.797 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.876 19.861 18.676 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.033 21.211 18.591 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.790 19.946 19.539 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.777 19.814 16.689 1.00 0.00 H new ATOM 0 HD3 LYS A 27 29.389 19.484 17.291 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.226 17.496 18.583 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.926 17.732 17.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.494 16.086 16.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.510 17.433 15.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.769 17.205 16.741 1.00 0.00 H new ATOM 415 N CYS A 28 27.949 20.465 22.342 1.00 0.00 N ATOM 416 CA CYS A 28 29.132 20.822 23.126 1.00 0.00 C ATOM 417 C CYS A 28 30.429 20.299 22.473 1.00 0.00 C ATOM 418 O CYS A 28 30.422 19.181 21.946 1.00 0.00 O ATOM 419 CB CYS A 28 28.948 20.291 24.552 1.00 0.00 C ATOM 420 SG CYS A 28 27.354 20.641 25.345 1.00 0.00 S ATOM 0 H CYS A 28 27.576 19.543 22.567 1.00 0.00 H new ATOM 0 HA CYS A 28 29.235 21.907 23.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 29.091 19.211 24.535 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.739 20.707 25.176 1.00 0.00 H new ATOM 425 N VAL A 29 31.546 21.044 22.549 1.00 0.00 N ATOM 426 CA VAL A 29 32.862 20.619 22.005 1.00 0.00 C ATOM 427 C VAL A 29 34.045 20.965 22.927 1.00 0.00 C ATOM 428 O VAL A 29 34.120 22.060 23.489 1.00 0.00 O ATOM 429 CB VAL A 29 33.125 21.156 20.580 1.00 0.00 C ATOM 430 CG1 VAL A 29 32.114 20.616 19.560 1.00 0.00 C ATOM 431 CG2 VAL A 29 33.136 22.685 20.484 1.00 0.00 C ATOM 0 H VAL A 29 31.568 21.963 22.990 1.00 0.00 H new ATOM 0 HA VAL A 29 32.795 19.532 21.951 1.00 0.00 H new ATOM 0 HB VAL A 29 34.125 20.793 20.343 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.340 21.022 18.574 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.175 19.528 19.528 1.00 0.00 H new ATOM 0 HG13 VAL A 29 31.107 20.914 19.853 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.327 22.983 19.453 1.00 0.00 H new ATOM 0 HG22 VAL A 29 32.170 23.077 20.802 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.919 23.084 21.128 1.00 0.00 H new ATOM 441 N TYR A 30 34.969 20.010 23.081 1.00 0.00 N ATOM 442 CA TYR A 30 36.188 20.087 23.907 1.00 0.00 C ATOM 443 C TYR A 30 37.187 21.177 23.501 1.00 0.00 C ATOM 444 O TYR A 30 37.613 21.216 22.322 1.00 0.00 O ATOM 445 CB TYR A 30 36.877 18.711 23.897 1.00 0.00 C ATOM 446 CG TYR A 30 36.239 17.686 24.811 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.598 17.675 26.172 1.00 0.00 C ATOM 448 CD2 TYR A 30 35.288 16.761 24.337 1.00 0.00 C ATOM 449 CE1 TYR A 30 36.005 16.764 27.062 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.689 15.838 25.228 1.00 0.00 C ATOM 451 CZ TYR A 30 35.048 15.839 26.595 1.00 0.00 C ATOM 452 OH TYR A 30 34.503 14.941 27.458 1.00 0.00 O ATOM 453 OXT TYR A 30 37.616 21.923 24.412 1.00 0.00 O1- ATOM 0 H TYR A 30 34.885 19.110 22.608 1.00 0.00 H new ATOM 0 HA TYR A 30 35.860 20.370 24.907 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.873 18.324 22.878 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.920 18.838 24.186 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.337 18.374 26.536 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.015 16.756 23.292 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.282 16.772 28.106 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.957 15.133 24.863 1.00 0.00 H new ATOM 0 HH TYR A 30 33.861 14.376 26.980 1.00 0.00 H new