USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 11 SER OG : rot 37:sc= 0.952 USER MOD Single : A 13 MET CE :methyl 180:sc= -0.16 (180deg=-0.16) USER MOD Single : A 16 SER OG : rot -89:sc= 1.15 USER MOD Single : A 17 GLN : amide:sc= 0.614 K(o=0.61,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 147:sc= 1.89 (180deg=0.981) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 7.147 3.132 2.737 1.00 0.00 N ATOM 27 CA GLU A 3 6.643 3.640 1.460 1.00 0.00 C ATOM 28 C GLU A 3 5.349 2.883 1.046 1.00 0.00 C ATOM 29 O GLU A 3 4.924 1.914 1.691 1.00 0.00 O ATOM 30 CB GLU A 3 7.719 3.422 0.375 1.00 0.00 C ATOM 31 CG GLU A 3 9.119 4.008 0.607 1.00 0.00 C ATOM 32 CD GLU A 3 10.125 3.519 -0.449 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.771 3.332 -1.639 1.00 0.00 O ATOM 34 OE2 GLU A 3 11.302 3.304 -0.090 1.00 0.00 O ATOM 0 HA GLU A 3 6.415 4.701 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.829 2.348 0.228 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.337 3.834 -0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.066 5.096 0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.470 3.729 1.600 1.00 0.00 H new ATOM 41 N CYS A 4 4.743 3.266 -0.087 1.00 0.00 N ATOM 42 CA CYS A 4 4.467 2.309 -1.162 1.00 0.00 C ATOM 43 C CYS A 4 5.779 2.103 -1.923 1.00 0.00 C ATOM 44 O CYS A 4 6.225 3.028 -2.599 1.00 0.00 O ATOM 45 CB CYS A 4 3.392 2.818 -2.130 1.00 0.00 C ATOM 46 SG CYS A 4 1.757 3.108 -1.428 1.00 0.00 S ATOM 0 H CYS A 4 4.439 4.220 -0.279 1.00 0.00 H new ATOM 0 HA CYS A 4 4.091 1.381 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.744 3.750 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.293 2.097 -2.941 1.00 0.00 H new ATOM 51 N VAL A 5 6.410 0.935 -1.767 1.00 0.00 N ATOM 52 CA VAL A 5 7.766 0.580 -2.214 1.00 0.00 C ATOM 53 C VAL A 5 7.982 0.996 -3.669 1.00 0.00 C ATOM 54 O VAL A 5 7.496 0.329 -4.582 1.00 0.00 O ATOM 55 CB VAL A 5 8.019 -0.930 -2.020 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.444 -1.318 -2.443 1.00 0.00 C ATOM 57 CG2 VAL A 5 7.824 -1.352 -0.556 1.00 0.00 C ATOM 0 H VAL A 5 5.956 0.155 -1.291 1.00 0.00 H new ATOM 0 HA VAL A 5 8.487 1.124 -1.603 1.00 0.00 H new ATOM 0 HB VAL A 5 7.293 -1.444 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.589 -2.388 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.590 -1.075 -3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.165 -0.766 -1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.011 -2.421 -0.458 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.521 -0.802 0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.802 -1.132 -0.247 1.00 0.00 H new ATOM 67 N ARG A 6 8.643 2.142 -3.883 1.00 0.00 N ATOM 68 CA ARG A 6 8.790 2.811 -5.189 1.00 0.00 C ATOM 69 C ARG A 6 7.490 2.792 -6.020 1.00 0.00 C ATOM 70 O ARG A 6 7.502 2.496 -7.218 1.00 0.00 O ATOM 71 CB ARG A 6 10.025 2.250 -5.933 1.00 0.00 C ATOM 72 CG ARG A 6 11.291 2.096 -5.065 1.00 0.00 C ATOM 73 CD ARG A 6 11.767 3.402 -4.405 1.00 0.00 C ATOM 74 NE ARG A 6 12.187 3.181 -3.011 1.00 0.00 N ATOM 75 CZ ARG A 6 13.394 2.879 -2.551 1.00 0.00 C ATOM 76 NH1 ARG A 6 14.424 2.702 -3.347 1.00 0.00 N ATOM 77 NH2 ARG A 6 13.585 2.744 -1.265 1.00 0.00 N ATOM 0 H ARG A 6 9.107 2.648 -3.128 1.00 0.00 H new ATOM 0 HA ARG A 6 8.974 3.872 -5.018 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.768 1.277 -6.351 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.255 2.907 -6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.096 1.359 -4.286 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.096 1.701 -5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.598 3.817 -4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.964 4.138 -4.432 1.00 0.00 H new ATOM 0 HE ARG A 6 11.454 3.272 -2.307 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.311 2.796 -4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.337 2.471 -2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.807 2.871 -0.618 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.512 2.512 -0.909 1.00 0.00 H new ATOM 91 N GLY A 7 6.361 3.059 -5.356 1.00 0.00 N ATOM 92 CA GLY A 7 5.001 3.129 -5.901 1.00 0.00 C ATOM 93 C GLY A 7 4.153 1.860 -5.714 1.00 0.00 C ATOM 94 O GLY A 7 2.991 1.859 -6.108 1.00 0.00 O ATOM 0 H GLY A 7 6.374 3.245 -4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.482 3.965 -5.433 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.065 3.350 -6.966 1.00 0.00 H new ATOM 98 N ARG A 8 4.710 0.779 -5.149 1.00 0.00 N ATOM 99 CA ARG A 8 4.147 -0.578 -5.175 1.00 0.00 C ATOM 100 C ARG A 8 4.060 -1.206 -3.775 1.00 0.00 C ATOM 101 O ARG A 8 4.332 -0.574 -2.759 1.00 0.00 O ATOM 102 CB ARG A 8 5.021 -1.397 -6.150 1.00 0.00 C ATOM 103 CG ARG A 8 4.759 -1.042 -7.625 1.00 0.00 C ATOM 104 CD ARG A 8 5.980 -1.323 -8.509 1.00 0.00 C ATOM 105 NE ARG A 8 6.965 -0.225 -8.450 1.00 0.00 N ATOM 106 CZ ARG A 8 8.024 -0.066 -9.232 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.387 -0.969 -10.113 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.731 1.031 -9.139 1.00 0.00 N ATOM 0 H ARG A 8 5.595 0.828 -4.644 1.00 0.00 H new ATOM 0 HA ARG A 8 3.113 -0.560 -5.519 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.073 -1.225 -5.921 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.831 -2.459 -5.997 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.907 -1.616 -7.990 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.490 0.012 -7.702 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.453 -2.252 -8.191 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.657 -1.466 -9.540 1.00 0.00 H new ATOM 0 HE ARG A 8 6.815 0.485 -7.733 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.848 -1.829 -10.214 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.208 -0.811 -10.697 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.466 1.754 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.548 1.164 -9.736 1.00 0.00 H new ATOM 122 N CYS A 9 3.646 -2.469 -3.730 1.00 0.00 N ATOM 123 CA CYS A 9 3.840 -3.405 -2.629 1.00 0.00 C ATOM 124 C CYS A 9 3.982 -4.820 -3.239 1.00 0.00 C ATOM 125 O CYS A 9 3.727 -4.978 -4.436 1.00 0.00 O ATOM 126 CB CYS A 9 2.641 -3.322 -1.673 1.00 0.00 C ATOM 127 SG CYS A 9 3.033 -3.162 0.102 1.00 0.00 S ATOM 0 H CYS A 9 3.137 -2.890 -4.507 1.00 0.00 H new ATOM 0 HA CYS A 9 4.736 -3.167 -2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.028 -2.470 -1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.032 -4.215 -1.810 1.00 0.00 H new ATOM 132 N PRO A 10 4.372 -5.850 -2.465 1.00 0.00 N ATOM 133 CA PRO A 10 4.390 -7.235 -2.937 1.00 0.00 C ATOM 134 C PRO A 10 3.012 -7.775 -3.348 1.00 0.00 C ATOM 135 O PRO A 10 1.966 -7.238 -2.975 1.00 0.00 O ATOM 136 CB PRO A 10 4.999 -8.065 -1.799 1.00 0.00 C ATOM 137 CG PRO A 10 5.694 -7.041 -0.904 1.00 0.00 C ATOM 138 CD PRO A 10 4.872 -5.771 -1.106 1.00 0.00 C ATOM 0 HA PRO A 10 4.979 -7.297 -3.852 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.231 -8.612 -1.253 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.705 -8.802 -2.180 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.695 -7.356 0.139 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.735 -6.896 -1.194 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.053 -5.714 -0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.483 -4.880 -0.963 1.00 0.00 H new ATOM 146 N SER A 11 3.032 -8.898 -4.073 1.00 0.00 N ATOM 147 CA SER A 11 1.863 -9.644 -4.546 1.00 0.00 C ATOM 148 C SER A 11 0.922 -10.014 -3.391 1.00 0.00 C ATOM 149 O SER A 11 1.231 -10.917 -2.611 1.00 0.00 O ATOM 150 CB SER A 11 2.328 -10.907 -5.282 1.00 0.00 C ATOM 151 OG SER A 11 3.062 -11.721 -4.389 1.00 0.00 O ATOM 0 H SER A 11 3.909 -9.333 -4.360 1.00 0.00 H new ATOM 0 HA SER A 11 1.303 -9.006 -5.230 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.468 -11.454 -5.669 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.946 -10.637 -6.138 1.00 0.00 H new ATOM 0 HG SER A 11 2.659 -11.674 -3.497 1.00 0.00 H new ATOM 157 N GLY A 12 -0.206 -9.305 -3.283 1.00 0.00 N ATOM 158 CA GLY A 12 -1.203 -9.480 -2.227 1.00 0.00 C ATOM 159 C GLY A 12 -1.337 -8.281 -1.281 1.00 0.00 C ATOM 160 O GLY A 12 -2.196 -8.320 -0.397 1.00 0.00 O ATOM 0 H GLY A 12 -0.456 -8.573 -3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.172 -9.675 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.944 -10.362 -1.642 1.00 0.00 H new ATOM 164 N MET A 13 -0.523 -7.230 -1.448 1.00 0.00 N ATOM 165 CA MET A 13 -0.681 -5.955 -0.745 1.00 0.00 C ATOM 166 C MET A 13 -1.051 -4.845 -1.747 1.00 0.00 C ATOM 167 O MET A 13 -0.996 -5.031 -2.963 1.00 0.00 O ATOM 168 CB MET A 13 0.612 -5.633 0.020 1.00 0.00 C ATOM 169 CG MET A 13 0.815 -6.338 1.370 1.00 0.00 C ATOM 170 SD MET A 13 0.665 -8.148 1.462 1.00 0.00 S ATOM 171 CE MET A 13 2.054 -8.658 0.421 1.00 0.00 C ATOM 0 H MET A 13 0.274 -7.244 -2.085 1.00 0.00 H new ATOM 0 HA MET A 13 -1.493 -6.023 -0.021 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.457 -5.881 -0.623 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.646 -4.557 0.191 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.809 -6.073 1.731 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.097 -5.914 2.072 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.096 -9.746 0.378 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.920 -8.260 -0.585 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.984 -8.276 0.842 1.00 0.00 H new ATOM 181 N CYS A 14 -1.438 -3.683 -1.223 1.00 0.00 N ATOM 182 CA CYS A 14 -1.983 -2.544 -1.969 1.00 0.00 C ATOM 183 C CYS A 14 -1.484 -1.196 -1.424 1.00 0.00 C ATOM 184 O CYS A 14 -1.058 -1.106 -0.274 1.00 0.00 O ATOM 185 CB CYS A 14 -3.518 -2.636 -1.992 1.00 0.00 C ATOM 186 SG CYS A 14 -4.399 -3.168 -0.493 1.00 0.00 S ATOM 0 H CYS A 14 -1.378 -3.499 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.618 -2.593 -2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.901 -1.653 -2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.793 -3.320 -2.794 1.00 0.00 H new ATOM 191 N CYS A 15 -1.512 -0.150 -2.262 1.00 0.00 N ATOM 192 CA CYS A 15 -0.944 1.176 -1.993 1.00 0.00 C ATOM 193 C CYS A 15 -2.029 2.187 -1.592 1.00 0.00 C ATOM 194 O CYS A 15 -2.870 2.544 -2.415 1.00 0.00 O ATOM 195 CB CYS A 15 -0.173 1.657 -3.230 1.00 0.00 C ATOM 196 SG CYS A 15 0.548 3.309 -3.045 1.00 0.00 S ATOM 0 H CYS A 15 -1.949 -0.208 -3.182 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.259 1.097 -1.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.623 0.946 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.845 1.658 -4.088 1.00 0.00 H new ATOM 201 N SER A 16 -2.016 2.640 -0.328 1.00 0.00 N ATOM 202 CA SER A 16 -3.077 3.501 0.204 1.00 0.00 C ATOM 203 C SER A 16 -3.144 4.898 -0.411 1.00 0.00 C ATOM 204 O SER A 16 -2.169 5.455 -0.918 1.00 0.00 O ATOM 205 CB SER A 16 -2.974 3.664 1.730 1.00 0.00 C ATOM 206 OG SER A 16 -1.808 4.377 2.080 1.00 0.00 O ATOM 0 H SER A 16 -1.280 2.422 0.343 1.00 0.00 H new ATOM 0 HA SER A 16 -3.989 2.972 -0.073 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.853 4.189 2.104 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.962 2.683 2.205 1.00 0.00 H new ATOM 0 HG SER A 16 -1.066 3.749 2.204 1.00 0.00 H new ATOM 212 N GLN A 17 -4.298 5.515 -0.156 1.00 0.00 N ATOM 213 CA GLN A 17 -4.627 6.938 -0.255 1.00 0.00 C ATOM 214 C GLN A 17 -3.663 7.902 0.476 1.00 0.00 C ATOM 215 O GLN A 17 -3.829 9.112 0.361 1.00 0.00 O ATOM 216 CB GLN A 17 -6.076 7.089 0.244 1.00 0.00 C ATOM 217 CG GLN A 17 -6.270 6.737 1.736 1.00 0.00 C ATOM 218 CD GLN A 17 -7.698 6.282 2.027 1.00 0.00 C ATOM 219 OE1 GLN A 17 -8.653 7.015 1.783 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.895 5.051 2.473 1.00 0.00 N ATOM 0 H GLN A 17 -5.106 4.977 0.156 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.515 7.240 -1.296 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.400 8.116 0.079 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.724 6.450 -0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.572 5.949 2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.033 7.607 2.349 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.098 4.448 2.674 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.844 4.706 2.616 1.00 0.00 H new ATOM 255 N GLY A 19 -0.087 7.160 0.167 1.00 0.00 N ATOM 256 CA GLY A 19 1.210 6.827 -0.430 1.00 0.00 C ATOM 257 C GLY A 19 2.018 5.808 0.385 1.00 0.00 C ATOM 258 O GLY A 19 3.231 5.709 0.201 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.048 6.431 -1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.796 7.740 -0.538 1.00 0.00 H new ATOM 262 N TYR A 20 1.354 5.052 1.272 1.00 0.00 N ATOM 263 CA TYR A 20 1.922 3.990 2.115 1.00 0.00 C ATOM 264 C TYR A 20 1.206 2.666 1.828 1.00 0.00 C ATOM 265 O TYR A 20 -0.026 2.646 1.832 1.00 0.00 O ATOM 266 CB TYR A 20 1.779 4.375 3.603 1.00 0.00 C ATOM 267 CG TYR A 20 3.056 4.857 4.268 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.935 5.719 3.581 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.366 4.443 5.580 1.00 0.00 C ATOM 270 CE1 TYR A 20 5.146 6.110 4.170 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.571 4.850 6.184 1.00 0.00 C ATOM 272 CZ TYR A 20 5.472 5.666 5.467 1.00 0.00 C ATOM 273 OH TYR A 20 6.692 5.958 5.985 1.00 0.00 O ATOM 0 H TYR A 20 0.353 5.172 1.429 1.00 0.00 H new ATOM 0 HA TYR A 20 2.981 3.869 1.888 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.025 5.157 3.689 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.406 3.511 4.152 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.675 6.080 2.597 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.677 3.812 6.123 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.828 6.751 3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.805 4.539 7.192 1.00 0.00 H new ATOM 0 HH TYR A 20 6.762 5.583 6.888 1.00 0.00 H new ATOM 283 N CYS A 21 1.937 1.569 1.575 1.00 0.00 N ATOM 284 CA CYS A 21 1.295 0.296 1.217 1.00 0.00 C ATOM 285 C CYS A 21 1.031 -0.646 2.410 1.00 0.00 C ATOM 286 O CYS A 21 1.633 -0.496 3.474 1.00 0.00 O ATOM 287 CB CYS A 21 2.034 -0.363 0.047 1.00 0.00 C ATOM 288 SG CYS A 21 3.591 -1.222 0.369 1.00 0.00 S ATOM 0 H CYS A 21 2.956 1.537 1.611 1.00 0.00 H new ATOM 0 HA CYS A 21 0.287 0.531 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.352 -1.079 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.232 0.410 -0.695 1.00 0.00 H new ATOM 293 N GLY A 22 0.105 -1.597 2.230 1.00 0.00 N ATOM 294 CA GLY A 22 -0.501 -2.432 3.276 1.00 0.00 C ATOM 295 C GLY A 22 -1.594 -3.349 2.702 1.00 0.00 C ATOM 296 O GLY A 22 -1.477 -3.778 1.557 1.00 0.00 O ATOM 0 H GLY A 22 -0.261 -1.816 1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.270 -3.037 3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.929 -1.794 4.050 1.00 0.00 H new ATOM 300 N LYS A 23 -2.632 -3.692 3.483 1.00 0.00 N ATOM 301 CA LYS A 23 -3.706 -4.621 3.070 1.00 0.00 C ATOM 302 C LYS A 23 -5.101 -4.112 3.450 1.00 0.00 C ATOM 303 O LYS A 23 -5.252 -3.329 4.383 1.00 0.00 O ATOM 304 CB LYS A 23 -3.496 -6.010 3.713 1.00 0.00 C ATOM 305 CG LYS A 23 -2.159 -6.676 3.358 1.00 0.00 C ATOM 306 CD LYS A 23 -2.009 -8.065 3.999 1.00 0.00 C ATOM 307 CE LYS A 23 -2.818 -9.169 3.305 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.223 -9.568 2.006 1.00 0.00 N ATOM 0 H LYS A 23 -2.753 -3.330 4.429 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.651 -4.691 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.562 -5.909 4.796 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.309 -6.667 3.404 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.078 -6.768 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.339 -6.037 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.955 -8.344 3.993 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.317 -8.006 5.043 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.876 -10.039 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.839 -8.822 3.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.393 -10.581 1.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.659 -9.016 1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.199 -9.388 2.023 1.00 0.00 H new ATOM 322 N GLY A 24 -6.125 -4.637 2.769 1.00 0.00 N ATOM 323 CA GLY A 24 -7.535 -4.341 3.029 1.00 0.00 C ATOM 324 C GLY A 24 -8.004 -3.003 2.433 1.00 0.00 C ATOM 325 O GLY A 24 -7.189 -2.248 1.893 1.00 0.00 O ATOM 0 H GLY A 24 -5.991 -5.296 2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.147 -5.145 2.621 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.702 -4.328 4.106 1.00 0.00 H new ATOM 329 N PRO A 25 -9.313 -2.685 2.525 1.00 0.00 N ATOM 330 CA PRO A 25 -9.937 -1.524 1.882 1.00 0.00 C ATOM 331 C PRO A 25 -9.157 -0.216 2.030 1.00 0.00 C ATOM 332 O PRO A 25 -8.899 0.452 1.032 1.00 0.00 O ATOM 333 CB PRO A 25 -11.345 -1.431 2.477 1.00 0.00 C ATOM 334 CG PRO A 25 -11.679 -2.891 2.767 1.00 0.00 C ATOM 335 CD PRO A 25 -10.335 -3.478 3.201 1.00 0.00 C ATOM 0 HA PRO A 25 -9.956 -1.669 0.802 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.364 -0.823 3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.052 -0.984 1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.431 -2.984 3.551 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.073 -3.397 1.885 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.217 -3.425 4.283 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.260 -4.529 2.923 1.00 0.00 H new ATOM 343 N LYS A 26 -8.698 0.091 3.248 1.00 0.00 N ATOM 344 CA LYS A 26 -7.944 1.296 3.620 1.00 0.00 C ATOM 345 C LYS A 26 -6.669 1.522 2.797 1.00 0.00 C ATOM 346 O LYS A 26 -6.241 2.671 2.642 1.00 0.00 O ATOM 347 CB LYS A 26 -7.638 1.212 5.126 1.00 0.00 C ATOM 348 CG LYS A 26 -8.911 1.367 5.983 1.00 0.00 C ATOM 349 CD LYS A 26 -9.332 2.836 6.157 1.00 0.00 C ATOM 350 CE LYS A 26 -10.842 2.994 6.359 1.00 0.00 C ATOM 351 NZ LYS A 26 -11.557 3.042 5.063 1.00 0.00 N ATOM 0 H LYS A 26 -8.850 -0.527 4.045 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.562 2.165 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.166 0.255 5.347 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.923 1.990 5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.726 0.812 5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.740 0.923 6.964 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.808 3.262 7.013 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.025 3.405 5.280 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.220 2.163 6.955 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.042 3.906 6.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.577 3.149 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.212 3.850 4.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.384 2.161 4.538 1.00 0.00 H new ATOM 365 N TYR A 27 -6.112 0.443 2.235 1.00 0.00 N ATOM 366 CA TYR A 27 -4.956 0.431 1.340 1.00 0.00 C ATOM 367 C TYR A 27 -5.320 0.083 -0.107 1.00 0.00 C ATOM 368 O TYR A 27 -4.625 0.505 -1.023 1.00 0.00 O ATOM 369 CB TYR A 27 -3.917 -0.561 1.869 1.00 0.00 C ATOM 370 CG TYR A 27 -3.308 -0.154 3.199 1.00 0.00 C ATOM 371 CD1 TYR A 27 -3.973 -0.425 4.410 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.084 0.535 3.219 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.411 -0.018 5.634 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.515 0.953 4.436 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.182 0.675 5.650 1.00 0.00 C ATOM 376 OH TYR A 27 -1.647 1.069 6.836 1.00 0.00 O ATOM 0 H TYR A 27 -6.478 -0.494 2.403 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.548 1.442 1.325 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.384 -1.540 1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.121 -0.668 1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.918 -0.947 4.399 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.574 0.746 2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.920 -0.236 6.561 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.574 1.483 4.442 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.799 1.532 6.674 1.00 0.00 H new ATOM 386 N CYS A 28 -6.395 -0.680 -0.322 1.00 0.00 N ATOM 387 CA CYS A 28 -6.825 -1.163 -1.630 1.00 0.00 C ATOM 388 C CYS A 28 -7.833 -0.233 -2.339 1.00 0.00 C ATOM 389 O CYS A 28 -8.089 -0.436 -3.523 1.00 0.00 O ATOM 390 CB CYS A 28 -7.360 -2.589 -1.453 1.00 0.00 C ATOM 391 SG CYS A 28 -6.153 -3.938 -1.217 1.00 0.00 S ATOM 0 H CYS A 28 -7.007 -0.986 0.435 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.966 -1.167 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.032 -2.589 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.962 -2.830 -2.329 1.00 0.00 H new