USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 213 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -129:sc= 1.04 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -130:sc= -0.0142 USER MOD Single : A 26 HIS : no HD1:sc= -0.0305 X(o=-0.03,f=-0.15) USER MOD Single : A 27 TYR OH : rot 38:sc= 0.0945 USER MOD Single : A 29 ASN : amide:sc= -1.18 K(o=-1.2,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 9.130 -2.598 7.572 1.00 0.00 N ATOM 49 CA LYS A 4 9.221 -3.375 6.335 1.00 0.00 C ATOM 50 C LYS A 4 8.236 -2.896 5.268 1.00 0.00 C ATOM 51 O LYS A 4 8.701 -2.561 4.183 1.00 0.00 O ATOM 52 CB LYS A 4 9.064 -4.886 6.633 1.00 0.00 C ATOM 53 CG LYS A 4 10.344 -5.667 6.326 1.00 0.00 C ATOM 54 CD LYS A 4 11.521 -5.230 7.213 1.00 0.00 C ATOM 55 CE LYS A 4 12.679 -6.232 7.122 1.00 0.00 C ATOM 56 NZ LYS A 4 13.733 -5.811 6.162 1.00 0.00 N ATOM 0 HA LYS A 4 10.214 -3.213 5.917 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.798 -5.023 7.681 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.243 -5.289 6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.160 -6.732 6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.610 -5.527 5.278 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.865 -4.242 6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.189 -5.145 8.248 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.123 -6.357 8.110 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.289 -7.205 6.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.489 -6.525 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.320 -5.717 5.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 14.128 -4.896 6.460 1.00 0.00 H new ATOM 70 N PRO A 5 6.911 -2.890 5.533 1.00 0.00 N ATOM 71 CA PRO A 5 5.975 -2.325 4.583 1.00 0.00 C ATOM 72 C PRO A 5 6.150 -0.812 4.481 1.00 0.00 C ATOM 73 O PRO A 5 6.669 -0.164 5.393 1.00 0.00 O ATOM 74 CB PRO A 5 4.573 -2.717 5.048 1.00 0.00 C ATOM 75 CG PRO A 5 4.728 -3.154 6.508 1.00 0.00 C ATOM 76 CD PRO A 5 6.229 -3.279 6.758 1.00 0.00 C ATOM 0 HA PRO A 5 6.151 -2.712 3.579 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.883 -1.878 4.962 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.170 -3.525 4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.280 -2.424 7.182 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.223 -4.104 6.686 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.534 -2.639 7.586 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.488 -4.302 7.033 1.00 0.00 H new ATOM 84 N GLU A 6 5.694 -0.274 3.361 1.00 0.00 N ATOM 85 CA GLU A 6 5.708 1.163 3.135 1.00 0.00 C ATOM 86 C GLU A 6 4.875 1.879 4.208 1.00 0.00 C ATOM 87 O GLU A 6 3.925 1.319 4.765 1.00 0.00 O ATOM 88 CB GLU A 6 5.168 1.466 1.729 1.00 0.00 C ATOM 89 CG GLU A 6 5.805 2.709 1.102 1.00 0.00 C ATOM 90 CD GLU A 6 6.652 2.464 -0.158 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.322 1.415 -0.237 1.00 0.00 O ATOM 92 OE2 GLU A 6 6.627 3.364 -1.036 1.00 0.00 O ATOM 0 H GLU A 6 5.307 -0.816 2.588 1.00 0.00 H new ATOM 0 HA GLU A 6 6.732 1.530 3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.348 0.607 1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.088 1.605 1.782 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.012 3.414 0.852 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.434 3.189 1.852 1.00 0.00 H new ATOM 99 N ALA A 7 5.212 3.135 4.479 1.00 0.00 N ATOM 100 CA ALA A 7 4.578 3.911 5.531 1.00 0.00 C ATOM 101 C ALA A 7 4.389 5.358 5.083 1.00 0.00 C ATOM 102 O ALA A 7 5.059 5.817 4.141 1.00 0.00 O ATOM 103 CB ALA A 7 5.429 3.806 6.806 1.00 0.00 C ATOM 0 H ALA A 7 5.936 3.643 3.971 1.00 0.00 H new ATOM 0 HA ALA A 7 3.585 3.515 5.746 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.963 4.385 7.603 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.501 2.762 7.110 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.428 4.197 6.610 1.00 0.00 H new ATOM 109 N PRO A 8 3.460 6.092 5.714 1.00 0.00 N ATOM 110 CA PRO A 8 3.271 7.485 5.397 1.00 0.00 C ATOM 111 C PRO A 8 4.417 8.377 5.895 1.00 0.00 C ATOM 112 O PRO A 8 5.250 7.958 6.699 1.00 0.00 O ATOM 113 CB PRO A 8 1.916 7.853 6.000 1.00 0.00 C ATOM 114 CG PRO A 8 1.591 6.790 7.045 1.00 0.00 C ATOM 115 CD PRO A 8 2.533 5.628 6.740 1.00 0.00 C ATOM 0 HA PRO A 8 3.281 7.651 4.320 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.952 8.843 6.455 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.146 7.884 5.229 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.748 7.169 8.055 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.548 6.479 6.980 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.071 5.322 7.637 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.974 4.759 6.391 1.00 0.00 H new ATOM 123 N GLY A 9 4.447 9.624 5.403 1.00 0.00 N ATOM 124 CA GLY A 9 5.373 10.653 5.880 1.00 0.00 C ATOM 125 C GLY A 9 5.025 11.133 7.295 1.00 0.00 C ATOM 126 O GLY A 9 4.012 10.732 7.868 1.00 0.00 O ATOM 0 H GLY A 9 3.826 9.945 4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.389 10.258 5.872 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.355 11.501 5.196 1.00 0.00 H new ATOM 130 N GLU A 10 5.824 12.064 7.833 1.00 0.00 N ATOM 131 CA GLU A 10 5.646 12.581 9.204 1.00 0.00 C ATOM 132 C GLU A 10 4.294 13.278 9.448 1.00 0.00 C ATOM 133 O GLU A 10 3.866 13.412 10.591 1.00 0.00 O ATOM 134 CB GLU A 10 6.800 13.534 9.577 1.00 0.00 C ATOM 135 CG GLU A 10 7.419 13.137 10.926 1.00 0.00 C ATOM 136 CD GLU A 10 8.319 14.214 11.554 1.00 0.00 C ATOM 137 OE1 GLU A 10 7.978 15.415 11.439 1.00 0.00 O ATOM 138 OE2 GLU A 10 9.338 13.821 12.167 1.00 0.00 O ATOM 0 H GLU A 10 6.610 12.481 7.335 1.00 0.00 H new ATOM 0 HA GLU A 10 5.657 11.702 9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.564 13.510 8.800 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.430 14.558 9.628 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.616 12.899 11.624 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.003 12.227 10.790 1.00 0.00 H new ATOM 145 N ASP A 11 3.615 13.688 8.369 1.00 0.00 N ATOM 146 CA ASP A 11 2.284 14.309 8.377 1.00 0.00 C ATOM 147 C ASP A 11 1.210 13.418 7.725 1.00 0.00 C ATOM 148 O ASP A 11 0.039 13.776 7.735 1.00 0.00 O ATOM 149 CB ASP A 11 2.374 15.673 7.669 1.00 0.00 C ATOM 150 CG ASP A 11 1.304 16.663 8.156 1.00 0.00 C ATOM 151 OD1 ASP A 11 1.493 17.181 9.281 1.00 0.00 O ATOM 152 OD2 ASP A 11 0.340 16.890 7.400 1.00 0.00 O ATOM 0 H ASP A 11 3.994 13.592 7.427 1.00 0.00 H new ATOM 0 HA ASP A 11 1.972 14.443 9.413 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.363 16.101 7.836 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.267 15.528 6.594 1.00 0.00 H new ATOM 157 N ALA A 12 1.596 12.252 7.175 1.00 0.00 N ATOM 158 CA ALA A 12 0.760 11.341 6.389 1.00 0.00 C ATOM 159 C ALA A 12 -0.206 12.058 5.426 1.00 0.00 C ATOM 160 O ALA A 12 -1.386 12.240 5.729 1.00 0.00 O ATOM 161 CB ALA A 12 0.050 10.369 7.342 1.00 0.00 C ATOM 0 H ALA A 12 2.551 11.907 7.275 1.00 0.00 H new ATOM 0 HA ALA A 12 1.409 10.773 5.723 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.575 9.686 6.766 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.793 9.798 7.899 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.572 10.931 8.038 1.00 0.00 H new ATOM 167 N SER A 13 0.318 12.441 4.252 1.00 0.00 N ATOM 168 CA SER A 13 -0.410 13.208 3.230 1.00 0.00 C ATOM 169 C SER A 13 -1.760 12.563 2.827 1.00 0.00 C ATOM 170 O SER A 13 -2.001 11.377 3.085 1.00 0.00 O ATOM 171 CB SER A 13 0.516 13.428 2.021 1.00 0.00 C ATOM 172 OG SER A 13 0.393 12.400 1.056 1.00 0.00 O ATOM 0 H SER A 13 1.277 12.222 3.981 1.00 0.00 H new ATOM 0 HA SER A 13 -0.684 14.173 3.656 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.284 14.387 1.558 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.550 13.481 2.363 1.00 0.00 H new ATOM 0 HG SER A 13 1.282 12.054 0.832 1.00 0.00 H new ATOM 178 N PRO A 14 -2.670 13.289 2.151 1.00 0.00 N ATOM 179 CA PRO A 14 -3.947 12.698 1.762 1.00 0.00 C ATOM 180 C PRO A 14 -3.778 11.595 0.705 1.00 0.00 C ATOM 181 O PRO A 14 -4.561 10.655 0.666 1.00 0.00 O ATOM 182 CB PRO A 14 -4.801 13.876 1.266 1.00 0.00 C ATOM 183 CG PRO A 14 -3.804 14.977 0.903 1.00 0.00 C ATOM 184 CD PRO A 14 -2.510 14.636 1.641 1.00 0.00 C ATOM 0 HA PRO A 14 -4.429 12.189 2.597 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.401 13.590 0.403 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.493 14.212 2.038 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.640 15.015 -0.174 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.178 15.956 1.203 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.653 14.698 0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.330 15.340 2.454 1.00 0.00 H new ATOM 192 N GLU A 15 -2.729 11.686 -0.121 1.00 0.00 N ATOM 193 CA GLU A 15 -2.350 10.675 -1.111 1.00 0.00 C ATOM 194 C GLU A 15 -1.649 9.468 -0.467 1.00 0.00 C ATOM 195 O GLU A 15 -1.629 8.374 -1.031 1.00 0.00 O ATOM 196 CB GLU A 15 -1.472 11.348 -2.187 1.00 0.00 C ATOM 197 CG GLU A 15 -2.069 11.160 -3.597 1.00 0.00 C ATOM 198 CD GLU A 15 -1.651 12.231 -4.618 1.00 0.00 C ATOM 199 OE1 GLU A 15 -1.415 13.399 -4.220 1.00 0.00 O ATOM 200 OE2 GLU A 15 -1.610 11.883 -5.818 1.00 0.00 O ATOM 0 H GLU A 15 -2.102 12.491 -0.117 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.250 10.274 -1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.377 12.412 -1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.468 10.926 -2.156 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.773 10.181 -3.975 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.156 11.156 -3.519 1.00 0.00 H new ATOM 207 N GLU A 16 -1.141 9.627 0.762 1.00 0.00 N ATOM 208 CA GLU A 16 -0.502 8.573 1.532 1.00 0.00 C ATOM 209 C GLU A 16 -1.485 7.470 1.945 1.00 0.00 C ATOM 210 O GLU A 16 -1.119 6.307 2.011 1.00 0.00 O ATOM 211 CB GLU A 16 0.177 9.179 2.773 1.00 0.00 C ATOM 212 CG GLU A 16 1.681 8.958 2.782 1.00 0.00 C ATOM 213 CD GLU A 16 2.333 9.589 1.552 1.00 0.00 C ATOM 214 OE1 GLU A 16 2.183 10.839 1.419 1.00 0.00 O ATOM 215 OE2 GLU A 16 2.920 8.830 0.754 1.00 0.00 O ATOM 0 H GLU A 16 -1.168 10.520 1.254 1.00 0.00 H new ATOM 0 HA GLU A 16 0.247 8.105 0.893 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.030 10.249 2.810 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.257 8.739 3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.110 9.388 3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.895 7.890 2.804 1.00 0.00 H new ATOM 222 N LEU A 17 -2.761 7.798 2.158 1.00 0.00 N ATOM 223 CA LEU A 17 -3.774 6.769 2.390 1.00 0.00 C ATOM 224 C LEU A 17 -3.856 5.788 1.203 1.00 0.00 C ATOM 225 O LEU A 17 -3.861 4.573 1.392 1.00 0.00 O ATOM 226 CB LEU A 17 -5.129 7.435 2.684 1.00 0.00 C ATOM 227 CG LEU A 17 -5.696 6.996 4.049 1.00 0.00 C ATOM 228 CD1 LEU A 17 -4.966 7.681 5.215 1.00 0.00 C ATOM 229 CD2 LEU A 17 -7.189 7.319 4.105 1.00 0.00 C ATOM 0 H LEU A 17 -3.113 8.755 2.175 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.489 6.178 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.013 8.519 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.838 7.180 1.896 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.543 5.922 4.152 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.394 7.346 6.160 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.908 7.422 5.184 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.077 8.762 5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.592 7.010 5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.334 8.392 3.978 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.707 6.786 3.307 1.00 0.00 H new ATOM 241 N SER A 18 -3.842 6.308 -0.025 1.00 0.00 N ATOM 242 CA SER A 18 -3.799 5.518 -1.261 1.00 0.00 C ATOM 243 C SER A 18 -2.508 4.690 -1.370 1.00 0.00 C ATOM 244 O SER A 18 -2.553 3.520 -1.766 1.00 0.00 O ATOM 245 CB SER A 18 -4.018 6.459 -2.452 1.00 0.00 C ATOM 246 OG SER A 18 -3.358 6.040 -3.626 1.00 0.00 O ATOM 0 H SER A 18 -3.861 7.314 -0.194 1.00 0.00 H new ATOM 0 HA SER A 18 -4.602 4.780 -1.255 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.087 6.536 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.671 7.457 -2.185 1.00 0.00 H new ATOM 0 HG SER A 18 -3.537 6.678 -4.348 1.00 0.00 H new ATOM 252 N ARG A 19 -1.370 5.241 -0.914 1.00 0.00 N ATOM 253 CA ARG A 19 -0.089 4.522 -0.839 1.00 0.00 C ATOM 254 C ARG A 19 -0.174 3.307 0.094 1.00 0.00 C ATOM 255 O ARG A 19 0.392 2.261 -0.208 1.00 0.00 O ATOM 256 CB ARG A 19 1.046 5.496 -0.461 1.00 0.00 C ATOM 257 CG ARG A 19 1.560 5.467 0.994 1.00 0.00 C ATOM 258 CD ARG A 19 2.780 4.593 1.225 1.00 0.00 C ATOM 259 NE ARG A 19 3.914 5.427 1.650 1.00 0.00 N ATOM 260 CZ ARG A 19 4.735 6.125 0.888 1.00 0.00 C ATOM 261 NH1 ARG A 19 4.676 6.080 -0.420 1.00 0.00 N ATOM 262 NH2 ARG A 19 5.656 6.847 1.477 1.00 0.00 N ATOM 0 H ARG A 19 -1.314 6.205 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 19 0.145 4.119 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.892 5.298 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.705 6.509 -0.676 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.798 6.486 1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.755 5.120 1.641 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.563 3.843 1.985 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.033 4.056 0.311 1.00 0.00 H new ATOM 0 HE ARG A 19 4.087 5.471 2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.980 5.493 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.326 6.632 -0.979 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.722 6.858 2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.307 7.398 0.918 1.00 0.00 H new ATOM 276 N TYR A 20 -0.904 3.451 1.207 1.00 0.00 N ATOM 277 CA TYR A 20 -1.044 2.418 2.210 1.00 0.00 C ATOM 278 C TYR A 20 -1.847 1.258 1.635 1.00 0.00 C ATOM 279 O TYR A 20 -1.430 0.120 1.776 1.00 0.00 O ATOM 280 CB TYR A 20 -1.670 2.997 3.492 1.00 0.00 C ATOM 281 CG TYR A 20 -1.637 2.109 4.726 1.00 0.00 C ATOM 282 CD1 TYR A 20 -0.471 1.393 5.068 1.00 0.00 C ATOM 283 CD2 TYR A 20 -2.770 2.035 5.563 1.00 0.00 C ATOM 284 CE1 TYR A 20 -0.447 0.570 6.214 1.00 0.00 C ATOM 285 CE2 TYR A 20 -2.746 1.232 6.723 1.00 0.00 C ATOM 286 CZ TYR A 20 -1.588 0.488 7.042 1.00 0.00 C ATOM 287 OH TYR A 20 -1.586 -0.332 8.124 1.00 0.00 O ATOM 0 H TYR A 20 -1.416 4.305 1.428 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.063 2.033 2.489 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.159 3.930 3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.709 3.248 3.280 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.410 1.475 4.448 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.659 2.595 5.315 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.441 0.005 6.457 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.612 1.186 7.367 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.448 -0.268 8.585 1.00 0.00 H new ATOM 297 N TYR A 21 -2.931 1.538 0.909 1.00 0.00 N ATOM 298 CA TYR A 21 -3.770 0.547 0.233 1.00 0.00 C ATOM 299 C TYR A 21 -3.013 -0.214 -0.858 1.00 0.00 C ATOM 300 O TYR A 21 -3.005 -1.451 -0.851 1.00 0.00 O ATOM 301 CB TYR A 21 -5.005 1.241 -0.352 1.00 0.00 C ATOM 302 CG TYR A 21 -6.153 1.371 0.632 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.008 2.135 1.808 1.00 0.00 C ATOM 304 CD2 TYR A 21 -7.372 0.719 0.371 1.00 0.00 C ATOM 305 CE1 TYR A 21 -7.074 2.258 2.716 1.00 0.00 C ATOM 306 CE2 TYR A 21 -8.444 0.837 1.274 1.00 0.00 C ATOM 307 CZ TYR A 21 -8.299 1.611 2.446 1.00 0.00 C ATOM 308 OH TYR A 21 -9.339 1.718 3.315 1.00 0.00 O ATOM 0 H TYR A 21 -3.260 2.494 0.771 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.076 -0.193 0.973 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.722 2.234 -0.700 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.346 0.683 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.070 2.630 2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.485 0.126 -0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.956 2.844 3.615 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.379 0.335 1.071 1.00 0.00 H new ATOM 0 HH TYR A 21 -10.105 1.211 2.973 1.00 0.00 H new ATOM 318 N ALA A 22 -2.364 0.505 -1.778 1.00 0.00 N ATOM 319 CA ALA A 22 -1.550 -0.094 -2.829 1.00 0.00 C ATOM 320 C ALA A 22 -0.446 -0.969 -2.219 1.00 0.00 C ATOM 321 O ALA A 22 -0.345 -2.150 -2.569 1.00 0.00 O ATOM 322 CB ALA A 22 -0.994 1.001 -3.739 1.00 0.00 C ATOM 0 H ALA A 22 -2.391 1.524 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.167 -0.749 -3.444 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.386 0.549 -4.523 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.819 1.552 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.380 1.684 -3.153 1.00 0.00 H new ATOM 328 N SER A 23 0.328 -0.424 -1.267 1.00 0.00 N ATOM 329 CA SER A 23 1.389 -1.188 -0.612 1.00 0.00 C ATOM 330 C SER A 23 0.854 -2.358 0.204 1.00 0.00 C ATOM 331 O SER A 23 1.471 -3.412 0.144 1.00 0.00 O ATOM 332 CB SER A 23 2.264 -0.325 0.295 1.00 0.00 C ATOM 333 OG SER A 23 3.488 -1.004 0.487 1.00 0.00 O ATOM 0 H SER A 23 0.236 0.537 -0.939 1.00 0.00 H new ATOM 0 HA SER A 23 1.995 -1.572 -1.432 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.436 0.652 -0.157 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.769 -0.152 1.251 1.00 0.00 H new ATOM 0 HG SER A 23 3.695 -1.040 1.444 1.00 0.00 H new ATOM 339 N LEU A 24 -0.262 -2.212 0.936 1.00 0.00 N ATOM 340 CA LEU A 24 -0.920 -3.283 1.697 1.00 0.00 C ATOM 341 C LEU A 24 -1.303 -4.432 0.787 1.00 0.00 C ATOM 342 O LEU A 24 -0.986 -5.563 1.112 1.00 0.00 O ATOM 343 CB LEU A 24 -2.197 -2.774 2.393 1.00 0.00 C ATOM 344 CG LEU A 24 -1.946 -2.144 3.774 1.00 0.00 C ATOM 345 CD1 LEU A 24 -3.171 -1.316 4.170 1.00 0.00 C ATOM 346 CD2 LEU A 24 -1.697 -3.197 4.844 1.00 0.00 C ATOM 0 H LEU A 24 -0.745 -1.317 1.016 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.206 -3.622 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.680 -2.037 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.894 -3.605 2.505 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.055 -1.520 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.004 -0.864 5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.334 -0.531 3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.048 -1.962 4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.525 -2.708 5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.566 -3.850 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.822 -3.788 4.576 1.00 0.00 H new ATOM 358 N ARG A 25 -1.969 -4.183 -0.345 1.00 0.00 N ATOM 359 CA ARG A 25 -2.324 -5.249 -1.292 1.00 0.00 C ATOM 360 C ARG A 25 -1.078 -5.915 -1.893 1.00 0.00 C ATOM 361 O ARG A 25 -1.056 -7.123 -2.126 1.00 0.00 O ATOM 362 CB ARG A 25 -3.242 -4.689 -2.380 1.00 0.00 C ATOM 363 CG ARG A 25 -4.454 -5.589 -2.676 1.00 0.00 C ATOM 364 CD ARG A 25 -4.430 -6.201 -4.086 1.00 0.00 C ATOM 365 NE ARG A 25 -5.800 -6.428 -4.585 1.00 0.00 N ATOM 366 CZ ARG A 25 -6.628 -5.494 -5.058 1.00 0.00 C ATOM 367 NH1 ARG A 25 -6.268 -4.237 -5.138 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.840 -5.816 -5.435 1.00 0.00 N ATOM 0 H ARG A 25 -2.274 -3.252 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.860 -6.028 -0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.595 -3.704 -2.076 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.667 -4.553 -3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.489 -6.392 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.368 -5.007 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.896 -5.537 -4.766 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.884 -7.144 -4.068 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.146 -7.387 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.336 -3.953 -4.835 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.919 -3.542 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.155 -6.784 -5.368 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.469 -5.099 -5.796 1.00 0.00 H new ATOM 382 N HIS A 26 -0.026 -5.125 -2.119 1.00 0.00 N ATOM 383 CA HIS A 26 1.273 -5.633 -2.543 1.00 0.00 C ATOM 384 C HIS A 26 1.970 -6.443 -1.458 1.00 0.00 C ATOM 385 O HIS A 26 2.649 -7.420 -1.763 1.00 0.00 O ATOM 386 CB HIS A 26 2.157 -4.488 -3.057 1.00 0.00 C ATOM 387 CG HIS A 26 2.811 -4.834 -4.367 1.00 0.00 C ATOM 388 ND1 HIS A 26 2.150 -5.200 -5.520 1.00 0.00 N ATOM 389 CD2 HIS A 26 4.151 -4.828 -4.640 1.00 0.00 C ATOM 390 CE1 HIS A 26 3.079 -5.413 -6.468 1.00 0.00 C ATOM 391 NE2 HIS A 26 4.306 -5.189 -5.981 1.00 0.00 N ATOM 0 H HIS A 26 -0.055 -4.111 -2.012 1.00 0.00 H new ATOM 0 HA HIS A 26 1.098 -6.326 -3.366 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.553 -3.589 -3.178 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.924 -4.260 -2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.944 -4.588 -3.947 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.866 -5.722 -7.481 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.186 -5.267 -6.491 1.00 0.00 H new ATOM 398 N TYR A 27 1.758 -6.092 -0.185 1.00 0.00 N ATOM 399 CA TYR A 27 2.198 -6.830 0.991 1.00 0.00 C ATOM 400 C TYR A 27 1.317 -8.047 1.283 1.00 0.00 C ATOM 401 O TYR A 27 1.834 -9.042 1.753 1.00 0.00 O ATOM 402 CB TYR A 27 2.286 -5.890 2.207 1.00 0.00 C ATOM 403 CG TYR A 27 3.724 -5.604 2.589 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.545 -4.845 1.728 1.00 0.00 C ATOM 405 CD2 TYR A 27 4.262 -6.171 3.760 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.920 -4.715 2.003 1.00 0.00 C ATOM 407 CE2 TYR A 27 5.632 -6.038 4.044 1.00 0.00 C ATOM 408 CZ TYR A 27 6.470 -5.344 3.144 1.00 0.00 C ATOM 409 OH TYR A 27 7.808 -5.308 3.384 1.00 0.00 O ATOM 0 H TYR A 27 1.249 -5.242 0.059 1.00 0.00 H new ATOM 0 HA TYR A 27 3.194 -7.221 0.781 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.776 -4.954 1.981 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.767 -6.340 3.053 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.119 -4.365 0.859 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.620 -6.709 4.442 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.552 -4.137 1.345 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.042 -6.465 4.947 1.00 0.00 H new ATOM 0 HH TYR A 27 8.162 -4.430 3.130 1.00 0.00 H new ATOM 419 N LEU A 28 0.025 -8.034 0.962 1.00 0.00 N ATOM 420 CA LEU A 28 -0.917 -9.137 1.154 1.00 0.00 C ATOM 421 C LEU A 28 -0.462 -10.371 0.376 1.00 0.00 C ATOM 422 O LEU A 28 -0.387 -11.450 0.951 1.00 0.00 O ATOM 423 CB LEU A 28 -2.324 -8.635 0.761 1.00 0.00 C ATOM 424 CG LEU A 28 -3.365 -9.684 0.312 1.00 0.00 C ATOM 425 CD1 LEU A 28 -3.790 -10.607 1.461 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.561 -8.942 -0.312 1.00 0.00 C ATOM 0 H LEU A 28 -0.415 -7.216 0.541 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.953 -9.453 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.738 -8.097 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.208 -7.912 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.918 -10.342 -0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.523 -11.327 1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.918 -11.138 1.843 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.232 -10.013 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.309 -9.665 -0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.000 -8.273 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.222 -8.362 -1.170 1.00 0.00 H new ATOM 438 N ASN A 29 -0.104 -10.211 -0.904 1.00 0.00 N ATOM 439 CA ASN A 29 0.405 -11.319 -1.721 1.00 0.00 C ATOM 440 C ASN A 29 1.838 -11.762 -1.345 1.00 0.00 C ATOM 441 O ASN A 29 2.301 -12.793 -1.830 1.00 0.00 O ATOM 442 CB ASN A 29 0.273 -10.989 -3.211 1.00 0.00 C ATOM 443 CG ASN A 29 1.306 -9.979 -3.665 1.00 0.00 C ATOM 444 OD1 ASN A 29 2.427 -10.304 -4.015 1.00 0.00 O ATOM 445 ND2 ASN A 29 0.971 -8.709 -3.630 1.00 0.00 N ATOM 0 H ASN A 29 -0.158 -9.320 -1.398 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.220 -12.185 -1.502 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.379 -11.903 -3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.726 -10.599 -3.408 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.649 -7.995 -3.896 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.033 -8.437 -3.337 1.00 0.00 H new ATOM 452 N LEU A 30 2.519 -11.029 -0.454 1.00 0.00 N ATOM 453 CA LEU A 30 3.868 -11.294 0.040 1.00 0.00 C ATOM 454 C LEU A 30 3.827 -11.916 1.456 1.00 0.00 C ATOM 455 O LEU A 30 4.492 -12.917 1.719 1.00 0.00 O ATOM 456 CB LEU A 30 4.670 -9.985 -0.098 1.00 0.00 C ATOM 457 CG LEU A 30 5.925 -9.813 0.790 1.00 0.00 C ATOM 458 CD1 LEU A 30 7.201 -9.618 -0.038 1.00 0.00 C ATOM 459 CD2 LEU A 30 5.765 -8.610 1.728 1.00 0.00 C ATOM 0 H LEU A 30 2.117 -10.189 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 30 4.386 -12.052 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.980 -9.890 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.995 -9.155 0.111 1.00 0.00 H new ATOM 0 HG LEU A 30 6.021 -10.733 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.054 -9.502 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.356 -10.487 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 30 7.101 -8.726 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.659 -8.507 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.625 -7.704 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.898 -8.762 2.370 1.00 0.00 H new ATOM 471 N VAL A 31 3.001 -11.375 2.354 1.00 0.00 N ATOM 472 CA VAL A 31 2.763 -11.838 3.731 1.00 0.00 C ATOM 473 C VAL A 31 1.945 -13.142 3.747 1.00 0.00 C ATOM 474 O VAL A 31 2.008 -13.892 4.714 1.00 0.00 O ATOM 475 CB VAL A 31 2.089 -10.706 4.552 1.00 0.00 C ATOM 476 CG1 VAL A 31 1.740 -11.117 5.993 1.00 0.00 C ATOM 477 CG2 VAL A 31 2.984 -9.459 4.663 1.00 0.00 C ATOM 0 H VAL A 31 2.444 -10.551 2.129 1.00 0.00 H new ATOM 0 HA VAL A 31 3.718 -12.072 4.202 1.00 0.00 H new ATOM 0 HB VAL A 31 1.176 -10.491 3.997 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.272 -10.278 6.508 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.050 -11.961 5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.650 -11.404 6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.471 -8.694 5.246 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.919 -9.725 5.156 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.197 -9.074 3.666 1.00 0.00 H new