USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -137:sc= 1.24 (180deg=0.382) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.739 23.830 16.349 1.00 0.00 N ATOM 34 CA CYS A 3 30.389 23.526 16.818 1.00 0.00 C ATOM 35 C CYS A 3 29.337 24.415 16.119 1.00 0.00 C ATOM 36 O CYS A 3 29.626 25.535 15.685 1.00 0.00 O ATOM 37 CB CYS A 3 30.376 23.672 18.348 1.00 0.00 C ATOM 38 SG CYS A 3 30.932 25.285 18.955 1.00 0.00 S ATOM 0 HA CYS A 3 30.116 22.503 16.560 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.363 23.492 18.709 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.010 22.898 18.779 1.00 0.00 H new ATOM 43 N ASN A 4 28.104 23.917 16.015 1.00 0.00 N ATOM 44 CA ASN A 4 26.933 24.627 15.483 1.00 0.00 C ATOM 45 C ASN A 4 26.015 24.987 16.663 1.00 0.00 C ATOM 46 O ASN A 4 25.052 24.276 16.980 1.00 0.00 O ATOM 47 CB ASN A 4 26.263 23.786 14.376 1.00 0.00 C ATOM 48 CG ASN A 4 27.250 23.313 13.323 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.536 22.127 13.211 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.835 24.189 12.544 1.00 0.00 N ATOM 0 H ASN A 4 27.881 22.967 16.311 1.00 0.00 H new ATOM 0 HA ASN A 4 27.209 25.563 14.997 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.776 22.921 14.827 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.483 24.378 13.897 1.00 0.00 H new ATOM 0 HD21 ASN A 4 28.520 23.881 11.854 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.605 25.179 12.628 1.00 0.00 H new ATOM 57 N LEU A 5 26.387 26.065 17.359 1.00 0.00 N ATOM 58 CA LEU A 5 25.842 26.475 18.652 1.00 0.00 C ATOM 59 C LEU A 5 24.343 26.790 18.614 1.00 0.00 C ATOM 60 O LEU A 5 23.609 26.319 19.479 1.00 0.00 O ATOM 61 CB LEU A 5 26.674 27.670 19.160 1.00 0.00 C ATOM 62 CG LEU A 5 26.280 28.198 20.555 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.543 27.162 21.649 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.113 29.442 20.869 1.00 0.00 C ATOM 0 H LEU A 5 27.108 26.702 17.020 1.00 0.00 H new ATOM 0 HA LEU A 5 25.921 25.638 19.346 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.724 27.378 19.183 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.586 28.485 18.442 1.00 0.00 H new ATOM 0 HG LEU A 5 25.214 28.424 20.537 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.252 27.572 22.616 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.961 26.263 21.446 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.604 26.911 21.665 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.841 29.823 21.854 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.172 29.183 20.859 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.920 30.208 20.118 1.00 0.00 H new ATOM 76 N ARG A 6 23.853 27.519 17.604 1.00 0.00 N ATOM 77 CA ARG A 6 22.425 27.863 17.484 1.00 0.00 C ATOM 78 C ARG A 6 21.542 26.638 17.231 1.00 0.00 C ATOM 79 O ARG A 6 20.521 26.495 17.908 1.00 0.00 O ATOM 80 CB ARG A 6 22.243 28.961 16.424 1.00 0.00 C ATOM 81 CG ARG A 6 22.668 30.327 16.996 1.00 0.00 C ATOM 82 CD ARG A 6 22.704 31.424 15.926 1.00 0.00 C ATOM 83 NE ARG A 6 23.915 31.318 15.091 1.00 0.00 N ATOM 84 CZ ARG A 6 25.105 31.818 15.377 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.364 32.465 16.475 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.085 31.699 14.538 1.00 0.00 N ATOM 0 H ARG A 6 24.430 27.887 16.848 1.00 0.00 H new ATOM 0 HA ARG A 6 22.086 28.258 18.442 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.838 28.727 15.541 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.201 29.000 16.105 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.976 30.617 17.787 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.654 30.236 17.452 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.818 31.350 15.296 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.674 32.403 16.404 1.00 0.00 H new ATOM 0 HE ARG A 6 23.826 30.811 14.210 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.629 32.608 17.168 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.302 32.829 16.643 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.941 31.217 13.651 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.001 32.087 14.765 1.00 0.00 H new ATOM 100 N ARG A 7 21.972 25.701 16.367 1.00 0.00 N ATOM 101 CA ARG A 7 21.301 24.398 16.138 1.00 0.00 C ATOM 102 C ARG A 7 21.248 23.541 17.411 1.00 0.00 C ATOM 103 O ARG A 7 20.252 22.866 17.655 1.00 0.00 O ATOM 104 CB ARG A 7 21.988 23.655 14.971 1.00 0.00 C ATOM 105 CG ARG A 7 21.364 22.298 14.562 1.00 0.00 C ATOM 106 CD ARG A 7 19.876 22.289 14.160 1.00 0.00 C ATOM 107 NE ARG A 7 19.606 23.063 12.931 1.00 0.00 N ATOM 108 CZ ARG A 7 18.483 23.103 12.231 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.463 22.315 12.425 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 18.352 23.968 11.273 1.00 0.00 N ATOM 0 H ARG A 7 22.808 25.825 15.797 1.00 0.00 H new ATOM 0 HA ARG A 7 20.264 24.591 15.864 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.986 24.310 14.099 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.031 23.485 15.239 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.940 21.902 13.726 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.491 21.605 15.394 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.551 21.259 14.013 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.282 22.697 14.978 1.00 0.00 H new ATOM 0 HE ARG A 7 20.375 23.634 12.581 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.498 21.607 13.158 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.630 22.407 11.844 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.113 24.614 11.062 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.488 24.002 10.731 1.00 0.00 H new ATOM 124 N CYS A 8 22.285 23.610 18.247 1.00 0.00 N ATOM 125 CA CYS A 8 22.309 22.980 19.569 1.00 0.00 C ATOM 126 C CYS A 8 21.347 23.669 20.558 1.00 0.00 C ATOM 127 O CYS A 8 20.466 23.023 21.122 1.00 0.00 O ATOM 128 CB CYS A 8 23.759 23.002 20.065 1.00 0.00 C ATOM 129 SG CYS A 8 24.089 22.236 21.666 1.00 0.00 S ATOM 0 H CYS A 8 23.144 24.112 18.022 1.00 0.00 H new ATOM 0 HA CYS A 8 21.956 21.951 19.497 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.380 22.507 19.318 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.085 24.041 20.113 1.00 0.00 H new ATOM 134 N GLU A 9 21.444 24.995 20.719 1.00 0.00 N ATOM 135 CA GLU A 9 20.613 25.790 21.632 1.00 0.00 C ATOM 136 C GLU A 9 19.109 25.641 21.364 1.00 0.00 C ATOM 137 O GLU A 9 18.343 25.488 22.319 1.00 0.00 O ATOM 138 CB GLU A 9 21.007 27.278 21.533 1.00 0.00 C ATOM 139 CG GLU A 9 22.256 27.651 22.350 1.00 0.00 C ATOM 140 CD GLU A 9 21.934 27.931 23.826 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.033 27.273 24.401 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.563 28.831 24.435 1.00 0.00 O1- ATOM 0 H GLU A 9 22.120 25.559 20.204 1.00 0.00 H new ATOM 0 HA GLU A 9 20.798 25.409 22.636 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.182 27.528 20.487 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.169 27.888 21.871 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.982 26.840 22.288 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.724 28.532 21.910 1.00 0.00 H new ATOM 149 N LEU A 10 18.673 25.644 20.096 1.00 0.00 N ATOM 150 CA LEU A 10 17.260 25.454 19.738 1.00 0.00 C ATOM 151 C LEU A 10 16.756 24.022 19.989 1.00 0.00 C ATOM 152 O LEU A 10 15.561 23.831 20.221 1.00 0.00 O ATOM 153 CB LEU A 10 16.992 25.963 18.305 1.00 0.00 C ATOM 154 CG LEU A 10 17.622 25.186 17.133 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.773 24.003 16.666 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.794 26.113 15.926 1.00 0.00 C ATOM 0 H LEU A 10 19.287 25.778 19.293 1.00 0.00 H new ATOM 0 HA LEU A 10 16.663 26.066 20.414 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.913 25.980 18.153 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.339 26.995 18.247 1.00 0.00 H new ATOM 0 HG LEU A 10 18.575 24.810 17.505 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.274 23.500 15.839 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.640 23.302 17.490 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.799 24.363 16.335 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.240 25.557 15.101 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.821 26.497 15.621 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.444 26.945 16.196 1.00 0.00 H new ATOM 168 N SER A 11 17.642 23.019 20.011 1.00 0.00 N ATOM 169 CA SER A 11 17.304 21.657 20.442 1.00 0.00 C ATOM 170 C SER A 11 17.219 21.563 21.973 1.00 0.00 C ATOM 171 O SER A 11 16.217 21.087 22.509 1.00 0.00 O ATOM 172 CB SER A 11 18.305 20.656 19.857 1.00 0.00 C ATOM 173 OG SER A 11 18.009 19.340 20.286 1.00 0.00 O ATOM 0 H SER A 11 18.616 23.129 19.730 1.00 0.00 H new ATOM 0 HA SER A 11 16.316 21.403 20.059 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.279 20.703 18.768 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.316 20.924 20.164 1.00 0.00 H new ATOM 0 HG SER A 11 18.659 18.716 19.900 1.00 0.00 H new ATOM 179 N CYS A 12 18.192 22.114 22.712 1.00 0.00 N ATOM 180 CA CYS A 12 18.175 22.090 24.180 1.00 0.00 C ATOM 181 C CYS A 12 17.005 22.896 24.769 1.00 0.00 C ATOM 182 O CYS A 12 16.478 22.524 25.819 1.00 0.00 O ATOM 183 CB CYS A 12 19.512 22.571 24.755 1.00 0.00 C ATOM 184 SG CYS A 12 20.992 21.771 24.081 1.00 0.00 S ATOM 0 H CYS A 12 19.005 22.584 22.314 1.00 0.00 H new ATOM 0 HA CYS A 12 18.025 21.051 24.474 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.593 23.645 24.586 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.498 22.418 25.834 1.00 0.00 H new ATOM 189 N ARG A 13 16.516 23.932 24.067 1.00 0.00 N ATOM 190 CA ARG A 13 15.285 24.674 24.381 1.00 0.00 C ATOM 191 C ARG A 13 14.008 23.816 24.320 1.00 0.00 C ATOM 192 O ARG A 13 13.002 24.200 24.916 1.00 0.00 O ATOM 193 CB ARG A 13 15.240 25.864 23.408 1.00 0.00 C ATOM 194 CG ARG A 13 14.225 26.971 23.732 1.00 0.00 C ATOM 195 CD ARG A 13 14.520 28.228 22.889 1.00 0.00 C ATOM 196 NE ARG A 13 14.470 27.927 21.446 1.00 0.00 N ATOM 197 CZ ARG A 13 14.954 28.624 20.436 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.666 29.705 20.553 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.739 28.221 19.224 1.00 0.00 N ATOM 0 H ARG A 13 16.985 24.288 23.234 1.00 0.00 H new ATOM 0 HA ARG A 13 15.311 25.011 25.417 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.233 26.311 23.369 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.023 25.482 22.410 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.214 26.618 23.530 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.270 27.217 24.793 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.795 29.006 23.126 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.504 28.620 23.147 1.00 0.00 H new ATOM 0 HE ARG A 13 13.996 27.060 21.194 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.887 30.072 21.479 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.003 30.186 19.719 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.200 27.372 19.057 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.109 28.753 18.436 1.00 0.00 H new ATOM 213 N SER A 14 14.043 22.643 23.674 1.00 0.00 N ATOM 214 CA SER A 14 12.953 21.647 23.735 1.00 0.00 C ATOM 215 C SER A 14 12.867 20.950 25.105 1.00 0.00 C ATOM 216 O SER A 14 11.781 20.654 25.605 1.00 0.00 O ATOM 217 CB SER A 14 13.152 20.590 22.641 1.00 0.00 C ATOM 218 OG SER A 14 12.020 19.747 22.563 1.00 0.00 O ATOM 0 H SER A 14 14.828 22.353 23.091 1.00 0.00 H new ATOM 0 HA SER A 14 12.018 22.186 23.579 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.318 21.078 21.680 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.041 19.997 22.856 1.00 0.00 H new ATOM 0 HG SER A 14 12.158 19.078 21.861 1.00 0.00 H new ATOM 224 N LEU A 15 14.021 20.713 25.736 1.00 0.00 N ATOM 225 CA LEU A 15 14.131 20.204 27.108 1.00 0.00 C ATOM 226 C LEU A 15 13.942 21.338 28.137 1.00 0.00 C ATOM 227 O LEU A 15 13.303 21.157 29.172 1.00 0.00 O ATOM 228 CB LEU A 15 15.512 19.532 27.277 1.00 0.00 C ATOM 229 CG LEU A 15 15.910 18.499 26.202 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.323 17.989 26.480 1.00 0.00 C ATOM 231 CD2 LEU A 15 14.953 17.308 26.150 1.00 0.00 C ATOM 0 H LEU A 15 14.927 20.874 25.297 1.00 0.00 H new ATOM 0 HA LEU A 15 13.343 19.472 27.287 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.272 20.313 27.297 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.535 19.039 28.249 1.00 0.00 H new ATOM 0 HG LEU A 15 15.863 19.005 25.238 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.603 17.259 25.720 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.023 18.824 26.456 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.353 17.519 27.463 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.280 16.612 25.377 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.949 16.802 27.115 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.947 17.659 25.920 1.00 0.00 H new ATOM 243 N GLY A 16 14.479 22.520 27.817 1.00 0.00 N ATOM 244 CA GLY A 16 14.501 23.726 28.651 1.00 0.00 C ATOM 245 C GLY A 16 15.906 24.180 29.077 1.00 0.00 C ATOM 246 O GLY A 16 16.016 25.122 29.860 1.00 0.00 O ATOM 0 H GLY A 16 14.936 22.669 26.917 1.00 0.00 H new ATOM 0 HA2 GLY A 16 14.020 24.538 28.106 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.905 23.545 29.545 1.00 0.00 H new ATOM 250 N LEU A 17 16.976 23.529 28.594 1.00 0.00 N ATOM 251 CA LEU A 17 18.371 23.765 29.022 1.00 0.00 C ATOM 252 C LEU A 17 19.148 24.606 27.999 1.00 0.00 C ATOM 253 O LEU A 17 18.652 24.905 26.913 1.00 0.00 O ATOM 254 CB LEU A 17 19.149 22.461 29.331 1.00 0.00 C ATOM 255 CG LEU A 17 18.365 21.173 29.588 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.331 20.018 29.847 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.424 21.233 30.797 1.00 0.00 C ATOM 0 H LEU A 17 16.897 22.806 27.878 1.00 0.00 H new ATOM 0 HA LEU A 17 18.292 24.324 29.954 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.824 22.274 28.495 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.770 22.648 30.207 1.00 0.00 H new ATOM 0 HG LEU A 17 17.762 21.031 28.691 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.765 19.104 30.029 1.00 0.00 H new ATOM 0 HD12 LEU A 17 19.974 19.879 28.978 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.944 20.245 30.719 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.909 20.278 30.905 1.00 0.00 H new ATOM 0 HD22 LEU A 17 18.002 21.437 31.698 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.691 22.026 30.649 1.00 0.00 H new ATOM 269 N LEU A 18 20.384 24.955 28.345 1.00 0.00 N ATOM 270 CA LEU A 18 21.328 25.673 27.490 1.00 0.00 C ATOM 271 C LEU A 18 22.146 24.672 26.666 1.00 0.00 C ATOM 272 O LEU A 18 22.584 23.651 27.192 1.00 0.00 O ATOM 273 CB LEU A 18 22.298 26.514 28.349 1.00 0.00 C ATOM 274 CG LEU A 18 21.708 27.685 29.160 1.00 0.00 C ATOM 275 CD1 LEU A 18 20.714 27.297 30.255 1.00 0.00 C ATOM 276 CD2 LEU A 18 22.866 28.416 29.837 1.00 0.00 C ATOM 0 H LEU A 18 20.771 24.738 29.263 1.00 0.00 H new ATOM 0 HA LEU A 18 20.763 26.330 26.829 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.797 25.841 29.046 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.067 26.917 27.689 1.00 0.00 H new ATOM 0 HG LEU A 18 21.153 28.290 28.443 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.362 28.195 30.762 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.867 26.776 29.809 1.00 0.00 H new ATOM 0 HD13 LEU A 18 21.204 26.642 30.976 1.00 0.00 H new ATOM 0 HD21 LEU A 18 22.478 29.252 30.419 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.394 27.728 30.497 1.00 0.00 H new ATOM 0 HD23 LEU A 18 23.553 28.791 29.078 1.00 0.00 H new ATOM 288 N GLY A 19 22.398 24.974 25.398 1.00 0.00 N ATOM 289 CA GLY A 19 23.352 24.238 24.570 1.00 0.00 C ATOM 290 C GLY A 19 24.739 24.879 24.648 1.00 0.00 C ATOM 291 O GLY A 19 24.883 26.038 24.264 1.00 0.00 O ATOM 0 H GLY A 19 21.942 25.744 24.909 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.405 23.201 24.902 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.009 24.225 23.535 1.00 0.00 H new ATOM 295 N LYS A 20 25.756 24.164 25.154 1.00 0.00 N ATOM 296 CA LYS A 20 27.137 24.655 25.275 1.00 0.00 C ATOM 297 C LYS A 20 28.159 23.852 24.477 1.00 0.00 C ATOM 298 O LYS A 20 28.168 22.619 24.487 1.00 0.00 O ATOM 299 CB LYS A 20 27.542 24.708 26.742 1.00 0.00 C ATOM 300 CG LYS A 20 26.702 25.744 27.496 1.00 0.00 C ATOM 301 CD LYS A 20 27.405 26.003 28.816 1.00 0.00 C ATOM 302 CE LYS A 20 26.658 27.036 29.665 1.00 0.00 C ATOM 303 NZ LYS A 20 27.497 27.507 30.787 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.639 23.211 25.497 1.00 0.00 H new ATOM 0 HA LYS A 20 27.141 25.655 24.841 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.412 23.726 27.197 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.599 24.960 26.824 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.613 26.664 26.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.690 25.374 27.663 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.490 25.069 29.372 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.419 26.354 28.625 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.369 27.883 29.042 1.00 0.00 H new ATOM 0 HE3 LYS A 20 25.739 26.597 30.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 26.923 27.557 31.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.286 26.845 30.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.874 28.451 30.566 1.00 0.00 H new ATOM 317 N CYS A 21 29.050 24.584 23.817 1.00 0.00 N ATOM 318 CA CYS A 21 30.039 24.062 22.878 1.00 0.00 C ATOM 319 C CYS A 21 31.243 23.401 23.576 1.00 0.00 C ATOM 320 O CYS A 21 31.699 23.839 24.638 1.00 0.00 O ATOM 321 CB CYS A 21 30.470 25.217 21.962 1.00 0.00 C ATOM 322 SG CYS A 21 31.779 24.863 20.759 1.00 0.00 S ATOM 0 H CYS A 21 29.106 25.597 23.925 1.00 0.00 H new ATOM 0 HA CYS A 21 29.587 23.263 22.291 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.592 25.563 21.416 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.801 26.044 22.591 1.00 0.00 H new ATOM 327 N ILE A 22 31.779 22.360 22.939 1.00 0.00 N ATOM 328 CA ILE A 22 33.043 21.697 23.263 1.00 0.00 C ATOM 329 C ILE A 22 33.812 21.382 21.963 1.00 0.00 C ATOM 330 O ILE A 22 33.751 20.281 21.407 1.00 0.00 O ATOM 331 CB ILE A 22 32.804 20.517 24.233 1.00 0.00 C ATOM 332 CG1 ILE A 22 34.151 19.870 24.609 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.780 19.474 23.736 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.074 19.020 25.880 1.00 0.00 C ATOM 0 H ILE A 22 31.316 21.932 22.137 1.00 0.00 H new ATOM 0 HA ILE A 22 33.708 22.355 23.822 1.00 0.00 H new ATOM 0 HB ILE A 22 32.341 20.938 25.126 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.491 19.247 23.782 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.897 20.652 24.747 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.676 18.683 24.479 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.815 19.956 23.582 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.125 19.045 22.796 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.054 18.592 26.091 1.00 0.00 H new ATOM 0 HD12 ILE A 22 33.763 19.645 26.717 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.351 18.217 25.738 1.00 0.00 H new ATOM 346 N GLY A 23 34.489 22.412 21.441 1.00 0.00 N ATOM 347 CA GLY A 23 35.345 22.426 20.248 1.00 0.00 C ATOM 348 C GLY A 23 34.611 22.215 18.922 1.00 0.00 C ATOM 349 O GLY A 23 34.538 23.106 18.079 1.00 0.00 O ATOM 0 H GLY A 23 34.449 23.333 21.878 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.870 23.380 20.207 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.103 21.650 20.354 1.00 0.00 H new ATOM 353 N GLU A 24 34.064 21.019 18.743 1.00 0.00 N ATOM 354 CA GLU A 24 33.469 20.510 17.500 1.00 0.00 C ATOM 355 C GLU A 24 32.176 19.698 17.727 1.00 0.00 C ATOM 356 O GLU A 24 31.663 19.043 16.814 1.00 0.00 O ATOM 357 CB GLU A 24 34.532 19.784 16.673 1.00 0.00 C ATOM 358 CG GLU A 24 34.981 18.417 17.190 1.00 0.00 C ATOM 359 CD GLU A 24 35.824 18.400 18.474 1.00 0.00 C ATOM 360 OE1 GLU A 24 35.745 17.386 19.209 1.00 0.00 O ATOM 361 OE2 GLU A 24 36.604 19.337 18.763 1.00 0.00 O1- ATOM 0 H GLU A 24 34.018 20.336 19.499 1.00 0.00 H new ATOM 0 HA GLU A 24 33.128 21.361 16.911 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.149 19.657 15.660 1.00 0.00 H new ATOM 0 HB3 GLU A 24 35.409 20.428 16.604 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.092 17.810 17.361 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.554 17.928 16.402 1.00 0.00 H new ATOM 368 N ALA A 25 31.640 19.781 18.947 1.00 0.00 N ATOM 369 CA ALA A 25 30.380 19.207 19.417 1.00 0.00 C ATOM 370 C ALA A 25 29.717 20.159 20.436 1.00 0.00 C ATOM 371 O ALA A 25 30.315 21.163 20.837 1.00 0.00 O ATOM 372 CB ALA A 25 30.676 17.825 20.012 1.00 0.00 C ATOM 0 H ALA A 25 32.115 20.293 19.690 1.00 0.00 H new ATOM 0 HA ALA A 25 29.673 19.085 18.596 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.749 17.377 20.370 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.116 17.186 19.246 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.373 17.929 20.843 1.00 0.00 H new ATOM 378 N CYS A 26 28.491 19.860 20.869 1.00 0.00 N ATOM 379 CA CYS A 26 27.725 20.675 21.812 1.00 0.00 C ATOM 380 C CYS A 26 26.756 19.833 22.663 1.00 0.00 C ATOM 381 O CYS A 26 26.091 18.928 22.149 1.00 0.00 O ATOM 382 CB CYS A 26 27.009 21.776 21.021 1.00 0.00 C ATOM 383 SG CYS A 26 25.981 22.900 21.992 1.00 0.00 S ATOM 0 H CYS A 26 27.992 19.024 20.566 1.00 0.00 H new ATOM 0 HA CYS A 26 28.403 21.132 22.532 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.759 22.365 20.493 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.383 21.304 20.263 1.00 0.00 H new ATOM 388 N LYS A 27 26.685 20.125 23.968 1.00 0.00 N ATOM 389 CA LYS A 27 25.901 19.375 24.977 1.00 0.00 C ATOM 390 C LYS A 27 24.817 20.250 25.621 1.00 0.00 C ATOM 391 O LYS A 27 25.026 21.449 25.802 1.00 0.00 O ATOM 392 CB LYS A 27 26.828 18.801 26.069 1.00 0.00 C ATOM 393 CG LYS A 27 28.016 17.951 25.584 1.00 0.00 C ATOM 394 CD LYS A 27 27.638 16.736 24.723 1.00 0.00 C ATOM 395 CE LYS A 27 28.907 15.927 24.435 1.00 0.00 C ATOM 396 NZ LYS A 27 28.683 14.882 23.410 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.187 20.916 24.372 1.00 0.00 H new ATOM 0 HA LYS A 27 25.407 18.554 24.457 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.220 19.632 26.655 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.225 18.192 26.743 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.689 18.588 25.010 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.572 17.602 26.454 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.905 16.118 25.242 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.177 17.062 23.790 1.00 0.00 H new ATOM 0 HE2 LYS A 27 29.696 16.600 24.099 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.256 15.461 25.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 29.568 14.360 23.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.948 14.224 23.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.375 15.327 22.522 1.00 0.00 H new ATOM 410 N CYS A 28 23.690 19.651 26.010 1.00 0.00 N ATOM 411 CA CYS A 28 22.607 20.338 26.720 1.00 0.00 C ATOM 412 C CYS A 28 22.803 20.280 28.246 1.00 0.00 C ATOM 413 O CYS A 28 22.879 19.191 28.820 1.00 0.00 O ATOM 414 CB CYS A 28 21.247 19.745 26.328 1.00 0.00 C ATOM 415 SG CYS A 28 20.828 19.801 24.568 1.00 0.00 S ATOM 0 H CYS A 28 23.500 18.663 25.839 1.00 0.00 H new ATOM 0 HA CYS A 28 22.631 21.387 26.425 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.220 18.705 26.654 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.471 20.273 26.882 1.00 0.00 H new ATOM 420 N VAL A 29 22.834 21.437 28.915 1.00 0.00 N ATOM 421 CA VAL A 29 23.145 21.584 30.351 1.00 0.00 C ATOM 422 C VAL A 29 22.386 22.763 30.994 1.00 0.00 C ATOM 423 O VAL A 29 22.152 23.777 30.341 1.00 0.00 O ATOM 424 CB VAL A 29 24.660 21.768 30.587 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.464 20.506 30.254 1.00 0.00 C ATOM 426 CG2 VAL A 29 25.267 22.952 29.815 1.00 0.00 C ATOM 0 H VAL A 29 22.638 22.330 28.462 1.00 0.00 H new ATOM 0 HA VAL A 29 22.817 20.660 30.826 1.00 0.00 H new ATOM 0 HB VAL A 29 24.736 21.979 31.654 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.523 20.690 30.438 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.125 19.682 30.882 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.317 20.247 29.205 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.333 23.018 30.030 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.122 22.802 28.745 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.777 23.876 30.122 1.00 0.00 H new ATOM 436 N PRO A 30 22.003 22.694 32.283 1.00 0.00 N ATOM 437 CA PRO A 30 21.267 23.758 32.990 1.00 0.00 C ATOM 438 C PRO A 30 22.166 24.844 33.627 1.00 0.00 C ATOM 439 O PRO A 30 21.835 25.417 34.669 1.00 0.00 O ATOM 440 CB PRO A 30 20.463 22.992 34.032 1.00 0.00 C ATOM 441 CG PRO A 30 21.409 21.866 34.439 1.00 0.00 C ATOM 442 CD PRO A 30 22.089 21.504 33.122 1.00 0.00 C ATOM 0 HA PRO A 30 20.652 24.340 32.304 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.198 23.623 34.881 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.531 22.606 33.619 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.129 22.194 35.189 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.870 21.018 34.863 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.128 21.217 33.286 1.00 0.00 H new ATOM 0 HD3 PRO A 30 21.594 20.656 32.648 1.00 0.00 H new ATOM 450 N TYR A 31 23.330 25.070 33.027 1.00 0.00 N ATOM 451 CA TYR A 31 24.464 25.864 33.561 1.00 0.00 C ATOM 452 C TYR A 31 24.481 27.356 33.158 1.00 0.00 C ATOM 453 O TYR A 31 23.466 28.053 33.363 1.00 0.00 O ATOM 454 CB TYR A 31 25.783 25.124 33.233 1.00 0.00 C ATOM 455 CG TYR A 31 25.933 23.674 33.685 1.00 0.00 C ATOM 456 CD1 TYR A 31 26.941 22.880 33.100 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.114 23.112 34.686 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.107 21.533 33.482 1.00 0.00 C ATOM 459 CE2 TYR A 31 25.273 21.766 35.070 1.00 0.00 C ATOM 460 CZ TYR A 31 26.263 20.969 34.460 1.00 0.00 C ATOM 461 OH TYR A 31 26.384 19.663 34.824 1.00 0.00 O ATOM 462 OXT TYR A 31 25.552 27.863 32.742 1.00 0.00 O1- ATOM 0 H TYR A 31 23.533 24.689 32.103 1.00 0.00 H new ATOM 0 HA TYR A 31 24.335 25.926 34.642 1.00 0.00 H new ATOM 0 HB2 TYR A 31 25.919 25.151 32.152 1.00 0.00 H new ATOM 0 HB3 TYR A 31 26.602 25.695 33.671 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.592 23.308 32.352 1.00 0.00 H new ATOM 0 HD2 TYR A 31 24.358 23.719 35.162 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.881 20.933 33.025 1.00 0.00 H new ATOM 0 HE2 TYR A 31 24.636 21.344 35.833 1.00 0.00 H new ATOM 0 HH TYR A 31 25.718 19.452 35.512 1.00 0.00 H new