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 Set 1.1: A 16 SER OG : rot 98:sc= 1.22 USER MOD Set 1.2: A 17 GLN : amide:sc= 0.868 K(o=2.1,f=-4.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= 1.22 (180deg=1.19) 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 6.539 1.836 3.239 1.00 0.00 N ATOM 27 CA GLU A 3 6.512 2.496 1.920 1.00 0.00 C ATOM 28 C GLU A 3 6.112 1.576 0.747 1.00 0.00 C ATOM 29 O GLU A 3 6.677 0.497 0.568 1.00 0.00 O ATOM 30 CB GLU A 3 7.883 3.135 1.619 1.00 0.00 C ATOM 31 CG GLU A 3 7.780 4.199 0.508 1.00 0.00 C ATOM 32 CD GLU A 3 9.076 4.400 -0.286 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.561 3.450 -0.941 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.558 5.550 -0.367 1.00 0.00 O ATOM 0 HA GLU A 3 5.732 3.253 1.993 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.279 3.592 2.526 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.588 2.360 1.318 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.985 3.914 -0.181 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.489 5.149 0.955 1.00 0.00 H new ATOM 41 N CYS A 4 5.196 2.053 -0.107 1.00 0.00 N ATOM 42 CA CYS A 4 5.044 1.554 -1.470 1.00 0.00 C ATOM 43 C CYS A 4 6.342 1.803 -2.250 1.00 0.00 C ATOM 44 O CYS A 4 6.602 2.928 -2.678 1.00 0.00 O ATOM 45 CB CYS A 4 3.830 2.186 -2.166 1.00 0.00 C ATOM 46 SG CYS A 4 2.284 2.134 -1.230 1.00 0.00 S ATOM 0 H CYS A 4 4.541 2.797 0.134 1.00 0.00 H new ATOM 0 HA CYS A 4 4.857 0.481 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.063 3.227 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.675 1.680 -3.119 1.00 0.00 H new ATOM 51 N VAL A 5 7.157 0.756 -2.415 1.00 0.00 N ATOM 52 CA VAL A 5 8.530 0.766 -2.932 1.00 0.00 C ATOM 53 C VAL A 5 8.555 1.366 -4.337 1.00 0.00 C ATOM 54 O VAL A 5 8.238 0.695 -5.320 1.00 0.00 O ATOM 55 CB VAL A 5 9.145 -0.650 -2.895 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.604 -0.632 -3.373 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.123 -1.235 -1.474 1.00 0.00 C ATOM 0 H VAL A 5 6.853 -0.187 -2.174 1.00 0.00 H new ATOM 0 HA VAL A 5 9.147 1.394 -2.289 1.00 0.00 H new ATOM 0 HB VAL A 5 8.539 -1.267 -3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.011 -1.642 -3.336 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.647 -0.260 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.191 0.020 -2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.563 -2.232 -1.484 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.697 -0.592 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.093 -1.297 -1.122 1.00 0.00 H new ATOM 67 N ARG A 6 8.848 2.672 -4.424 1.00 0.00 N ATOM 68 CA ARG A 6 8.669 3.499 -5.634 1.00 0.00 C ATOM 69 C ARG A 6 7.282 3.280 -6.276 1.00 0.00 C ATOM 70 O ARG A 6 7.144 3.251 -7.499 1.00 0.00 O ATOM 71 CB ARG A 6 9.838 3.264 -6.620 1.00 0.00 C ATOM 72 CG ARG A 6 11.267 3.320 -6.037 1.00 0.00 C ATOM 73 CD ARG A 6 11.851 4.721 -5.756 1.00 0.00 C ATOM 74 NE ARG A 6 11.074 5.560 -4.823 1.00 0.00 N ATOM 75 CZ ARG A 6 10.777 5.337 -3.547 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.139 4.249 -2.914 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.069 6.213 -2.882 1.00 0.00 N ATOM 0 H ARG A 6 9.226 3.199 -3.637 1.00 0.00 H new ATOM 0 HA ARG A 6 8.696 4.550 -5.346 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.699 2.287 -7.084 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.766 4.007 -7.414 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.276 2.755 -5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.936 2.806 -6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.858 4.602 -5.357 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.944 5.253 -6.703 1.00 0.00 H new ATOM 0 HE ARG A 6 10.715 6.432 -5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.672 3.529 -3.401 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.888 4.122 -1.934 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.747 7.064 -3.343 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.839 6.045 -1.903 1.00 0.00 H new ATOM 91 N GLY A 7 6.255 3.042 -5.452 1.00 0.00 N ATOM 92 CA GLY A 7 4.872 2.745 -5.831 1.00 0.00 C ATOM 93 C GLY A 7 4.491 1.256 -5.906 1.00 0.00 C ATOM 94 O GLY A 7 3.313 0.972 -6.110 1.00 0.00 O ATOM 0 H GLY A 7 6.377 3.053 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.209 3.232 -5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.679 3.197 -6.804 1.00 0.00 H new ATOM 98 N ARG A 8 5.428 0.305 -5.755 1.00 0.00 N ATOM 99 CA ARG A 8 5.136 -1.138 -5.735 1.00 0.00 C ATOM 100 C ARG A 8 4.833 -1.636 -4.314 1.00 0.00 C ATOM 101 O ARG A 8 5.193 -0.990 -3.337 1.00 0.00 O ATOM 102 CB ARG A 8 6.326 -1.922 -6.322 1.00 0.00 C ATOM 103 CG ARG A 8 6.469 -1.862 -7.854 1.00 0.00 C ATOM 104 CD ARG A 8 7.403 -0.766 -8.402 1.00 0.00 C ATOM 105 NE ARG A 8 6.783 0.565 -8.530 1.00 0.00 N ATOM 106 CZ ARG A 8 5.864 0.969 -9.397 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.283 0.154 -10.247 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.525 2.233 -9.421 1.00 0.00 N ATOM 0 H ARG A 8 6.419 0.519 -5.642 1.00 0.00 H new ATOM 0 HA ARG A 8 4.248 -1.307 -6.344 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.245 -1.543 -5.874 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.233 -2.966 -6.024 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.831 -2.829 -8.203 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.479 -1.718 -8.286 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.270 -0.686 -7.747 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.770 -1.076 -9.380 1.00 0.00 H new ATOM 0 HE ARG A 8 7.103 1.268 -7.864 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.534 -0.835 -10.258 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.581 0.510 -10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.966 2.892 -8.779 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.820 2.559 -10.082 1.00 0.00 H new ATOM 122 N CYS A 9 4.239 -2.828 -4.200 1.00 0.00 N ATOM 123 CA CYS A 9 4.038 -3.545 -2.938 1.00 0.00 C ATOM 124 C CYS A 9 4.329 -5.047 -3.111 1.00 0.00 C ATOM 125 O CYS A 9 4.288 -5.537 -4.243 1.00 0.00 O ATOM 126 CB CYS A 9 2.603 -3.301 -2.437 1.00 0.00 C ATOM 127 SG CYS A 9 2.332 -1.654 -1.736 1.00 0.00 S ATOM 0 H CYS A 9 3.874 -3.335 -5.007 1.00 0.00 H new ATOM 0 HA CYS A 9 4.736 -3.167 -2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.911 -3.449 -3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.362 -4.049 -1.682 1.00 0.00 H new ATOM 132 N PRO A 10 4.631 -5.783 -2.021 1.00 0.00 N ATOM 133 CA PRO A 10 4.956 -7.207 -2.090 1.00 0.00 C ATOM 134 C PRO A 10 3.723 -8.084 -2.357 1.00 0.00 C ATOM 135 O PRO A 10 2.579 -7.634 -2.262 1.00 0.00 O ATOM 136 CB PRO A 10 5.615 -7.532 -0.744 1.00 0.00 C ATOM 137 CG PRO A 10 4.940 -6.553 0.211 1.00 0.00 C ATOM 138 CD PRO A 10 4.773 -5.303 -0.651 1.00 0.00 C ATOM 0 HA PRO A 10 5.620 -7.420 -2.928 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.443 -8.567 -0.449 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.695 -7.385 -0.777 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.981 -6.930 0.567 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.553 -6.359 1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.898 -4.730 -0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.635 -4.643 -0.555 1.00 0.00 H new ATOM 146 N SER A 11 3.981 -9.358 -2.674 1.00 0.00 N ATOM 147 CA SER A 11 3.044 -10.385 -3.142 1.00 0.00 C ATOM 148 C SER A 11 1.712 -10.427 -2.383 1.00 0.00 C ATOM 149 O SER A 11 1.598 -11.066 -1.339 1.00 0.00 O ATOM 150 CB SER A 11 3.738 -11.752 -3.099 1.00 0.00 C ATOM 151 OG SER A 11 4.963 -11.690 -3.806 1.00 0.00 O ATOM 0 H SER A 11 4.929 -9.727 -2.604 1.00 0.00 H new ATOM 0 HA SER A 11 2.774 -10.120 -4.164 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.919 -12.046 -2.065 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.092 -12.512 -3.538 1.00 0.00 H new ATOM 0 HG SER A 11 5.404 -12.565 -3.774 1.00 0.00 H new ATOM 157 N GLY A 12 0.696 -9.752 -2.933 1.00 0.00 N ATOM 158 CA GLY A 12 -0.675 -9.743 -2.423 1.00 0.00 C ATOM 159 C GLY A 12 -1.052 -8.515 -1.586 1.00 0.00 C ATOM 160 O GLY A 12 -2.233 -8.374 -1.260 1.00 0.00 O ATOM 0 H GLY A 12 0.811 -9.181 -3.770 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.360 -9.811 -3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.826 -10.636 -1.817 1.00 0.00 H new ATOM 164 N MET A 13 -0.110 -7.623 -1.251 1.00 0.00 N ATOM 165 CA MET A 13 -0.425 -6.326 -0.640 1.00 0.00 C ATOM 166 C MET A 13 -0.907 -5.303 -1.683 1.00 0.00 C ATOM 167 O MET A 13 -0.826 -5.514 -2.893 1.00 0.00 O ATOM 168 CB MET A 13 0.793 -5.776 0.122 1.00 0.00 C ATOM 169 CG MET A 13 1.070 -6.548 1.412 1.00 0.00 C ATOM 170 SD MET A 13 2.228 -5.690 2.512 1.00 0.00 S ATOM 171 CE MET A 13 2.324 -6.903 3.852 1.00 0.00 C ATOM 0 H MET A 13 0.887 -7.780 -1.395 1.00 0.00 H new ATOM 0 HA MET A 13 -1.240 -6.489 0.065 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.672 -5.822 -0.521 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.626 -4.725 0.359 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.131 -6.714 1.939 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.473 -7.530 1.163 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.000 -6.538 4.626 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.332 -7.054 4.278 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.698 -7.849 3.460 1.00 0.00 H new ATOM 181 N CYS A 14 -1.400 -4.171 -1.184 1.00 0.00 N ATOM 182 CA CYS A 14 -1.901 -3.026 -1.938 1.00 0.00 C ATOM 183 C CYS A 14 -1.445 -1.706 -1.284 1.00 0.00 C ATOM 184 O CYS A 14 -0.993 -1.705 -0.137 1.00 0.00 O ATOM 185 CB CYS A 14 -3.427 -3.175 -2.088 1.00 0.00 C ATOM 186 SG CYS A 14 -4.350 -3.880 -0.692 1.00 0.00 S ATOM 0 H CYS A 14 -1.464 -4.021 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.482 -2.996 -2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.841 -2.189 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.619 -3.795 -2.964 1.00 0.00 H new ATOM 191 N CYS A 15 -1.524 -0.593 -2.025 1.00 0.00 N ATOM 192 CA CYS A 15 -0.881 0.684 -1.691 1.00 0.00 C ATOM 193 C CYS A 15 -1.903 1.755 -1.277 1.00 0.00 C ATOM 194 O CYS A 15 -2.733 2.181 -2.089 1.00 0.00 O ATOM 195 CB CYS A 15 -0.045 1.162 -2.887 1.00 0.00 C ATOM 196 SG CYS A 15 0.858 2.700 -2.562 1.00 0.00 S ATOM 0 H CYS A 15 -2.051 -0.555 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.230 0.523 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.666 0.382 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.701 1.309 -3.745 1.00 0.00 H new ATOM 201 N SER A 16 -1.846 2.195 -0.015 1.00 0.00 N ATOM 202 CA SER A 16 -2.697 3.250 0.548 1.00 0.00 C ATOM 203 C SER A 16 -2.393 4.635 -0.035 1.00 0.00 C ATOM 204 O SER A 16 -1.267 4.910 -0.452 1.00 0.00 O ATOM 205 CB SER A 16 -2.499 3.306 2.066 1.00 0.00 C ATOM 206 OG SER A 16 -3.569 4.008 2.654 1.00 0.00 O ATOM 0 H SER A 16 -1.186 1.815 0.664 1.00 0.00 H new ATOM 0 HA SER A 16 -3.726 2.999 0.290 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.445 2.297 2.474 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.555 3.797 2.302 1.00 0.00 H new ATOM 0 HG SER A 16 -4.231 3.370 2.995 1.00 0.00 H new ATOM 212 N GLN A 17 -3.362 5.557 0.047 1.00 0.00 N ATOM 213 CA GLN A 17 -3.185 6.983 -0.260 1.00 0.00 C ATOM 214 C GLN A 17 -2.036 7.641 0.524 1.00 0.00 C ATOM 215 O GLN A 17 -1.460 8.621 0.065 1.00 0.00 O ATOM 216 CB GLN A 17 -4.496 7.749 -0.007 1.00 0.00 C ATOM 217 CG GLN A 17 -5.061 7.617 1.420 1.00 0.00 C ATOM 218 CD GLN A 17 -6.143 6.551 1.522 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.034 5.467 0.963 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.220 6.860 2.213 1.00 0.00 N ATOM 0 H GLN A 17 -4.313 5.327 0.335 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.916 7.037 -1.315 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.329 8.805 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.248 7.396 -0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.250 7.374 2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.470 8.577 1.736 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.289 7.769 2.670 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.985 6.190 2.291 1.00 0.00 H new ATOM 255 N GLY A 19 0.891 6.346 0.955 1.00 0.00 N ATOM 256 CA GLY A 19 2.163 5.894 0.390 1.00 0.00 C ATOM 257 C GLY A 19 2.712 4.624 1.043 1.00 0.00 C ATOM 258 O GLY A 19 3.894 4.327 0.889 1.00 0.00 O ATOM 0 HA2 GLY A 19 2.033 5.715 -0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.899 6.691 0.492 1.00 0.00 H new ATOM 262 N TYR A 20 1.868 3.871 1.760 1.00 0.00 N ATOM 263 CA TYR A 20 2.230 2.644 2.468 1.00 0.00 C ATOM 264 C TYR A 20 1.539 1.406 1.894 1.00 0.00 C ATOM 265 O TYR A 20 0.358 1.450 1.549 1.00 0.00 O ATOM 266 CB TYR A 20 1.842 2.774 3.947 1.00 0.00 C ATOM 267 CG TYR A 20 2.648 3.725 4.818 1.00 0.00 C ATOM 268 CD1 TYR A 20 4.031 3.902 4.616 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.019 4.373 5.900 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.785 4.707 5.487 1.00 0.00 C ATOM 271 CE2 TYR A 20 2.765 5.190 6.772 1.00 0.00 C ATOM 272 CZ TYR A 20 4.154 5.354 6.567 1.00 0.00 C ATOM 273 OH TYR A 20 4.889 6.129 7.408 1.00 0.00 O ATOM 0 H TYR A 20 0.882 4.110 1.864 1.00 0.00 H new ATOM 0 HA TYR A 20 3.306 2.515 2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.798 3.084 3.992 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.899 1.782 4.395 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.517 3.414 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.959 4.242 6.062 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.846 4.829 5.328 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.277 5.690 7.595 1.00 0.00 H new ATOM 0 HH TYR A 20 4.306 6.505 8.100 1.00 0.00 H new ATOM 283 N CYS A 21 2.259 0.283 1.888 1.00 0.00 N ATOM 284 CA CYS A 21 1.717 -1.044 1.633 1.00 0.00 C ATOM 285 C CYS A 21 0.963 -1.601 2.846 1.00 0.00 C ATOM 286 O CYS A 21 1.210 -1.217 3.994 1.00 0.00 O ATOM 287 CB CYS A 21 2.854 -2.000 1.259 1.00 0.00 C ATOM 288 SG CYS A 21 3.726 -1.537 -0.247 1.00 0.00 S ATOM 0 H CYS A 21 3.263 0.276 2.066 1.00 0.00 H new ATOM 0 HA CYS A 21 1.008 -0.957 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.567 -2.042 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.447 -3.004 1.138 1.00 0.00 H new ATOM 293 N GLY A 22 0.069 -2.550 2.570 1.00 0.00 N ATOM 294 CA GLY A 22 -0.753 -3.269 3.537 1.00 0.00 C ATOM 295 C GLY A 22 -1.854 -4.040 2.808 1.00 0.00 C ATOM 296 O GLY A 22 -1.747 -4.285 1.605 1.00 0.00 O ATOM 0 H GLY A 22 -0.109 -2.853 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.135 -3.957 4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.195 -2.568 4.245 1.00 0.00 H new ATOM 300 N LYS A 23 -2.916 -4.428 3.525 1.00 0.00 N ATOM 301 CA LYS A 23 -4.134 -4.973 2.917 1.00 0.00 C ATOM 302 C LYS A 23 -5.379 -4.498 3.673 1.00 0.00 C ATOM 303 O LYS A 23 -5.274 -4.002 4.793 1.00 0.00 O ATOM 304 CB LYS A 23 -4.016 -6.507 2.809 1.00 0.00 C ATOM 305 CG LYS A 23 -4.838 -7.059 1.632 1.00 0.00 C ATOM 306 CD LYS A 23 -4.543 -8.544 1.375 1.00 0.00 C ATOM 307 CE LYS A 23 -5.330 -9.089 0.175 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.946 -8.422 -1.092 1.00 0.00 N ATOM 0 H LYS A 23 -2.954 -4.373 4.543 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.249 -4.594 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.969 -6.784 2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.357 -6.965 3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.900 -6.930 1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.617 -6.484 0.733 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.476 -8.676 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.793 -9.122 2.265 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.158 -10.162 0.086 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.397 -8.950 0.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.241 -9.011 -1.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.413 -7.495 -1.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.914 -8.292 -1.117 1.00 0.00 H new ATOM 322 N GLY A 24 -6.548 -4.623 3.040 1.00 0.00 N ATOM 323 CA GLY A 24 -7.826 -4.115 3.542 1.00 0.00 C ATOM 324 C GLY A 24 -8.282 -2.831 2.829 1.00 0.00 C ATOM 325 O GLY A 24 -7.581 -2.319 1.949 1.00 0.00 O ATOM 0 H GLY A 24 -6.633 -5.094 2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.590 -4.883 3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.739 -3.920 4.611 1.00 0.00 H new ATOM 329 N PRO A 25 -9.456 -2.284 3.198 1.00 0.00 N ATOM 330 CA PRO A 25 -10.131 -1.216 2.453 1.00 0.00 C ATOM 331 C PRO A 25 -9.420 0.146 2.489 1.00 0.00 C ATOM 332 O PRO A 25 -9.815 1.040 1.751 1.00 0.00 O ATOM 333 CB PRO A 25 -11.541 -1.135 3.050 1.00 0.00 C ATOM 334 CG PRO A 25 -11.355 -1.644 4.478 1.00 0.00 C ATOM 335 CD PRO A 25 -10.289 -2.724 4.310 1.00 0.00 C ATOM 0 HA PRO A 25 -10.135 -1.459 1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.925 -0.115 3.035 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.248 -1.750 2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.027 -0.852 5.151 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.280 -2.048 4.888 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.700 -2.838 5.220 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.742 -3.693 4.101 1.00 0.00 H new ATOM 343 N LYS A 26 -8.371 0.315 3.306 1.00 0.00 N ATOM 344 CA LYS A 26 -7.497 1.495 3.346 1.00 0.00 C ATOM 345 C LYS A 26 -6.220 1.347 2.499 1.00 0.00 C ATOM 346 O LYS A 26 -5.429 2.288 2.417 1.00 0.00 O ATOM 347 CB LYS A 26 -7.156 1.782 4.818 1.00 0.00 C ATOM 348 CG LYS A 26 -8.364 2.123 5.718 1.00 0.00 C ATOM 349 CD LYS A 26 -9.179 3.351 5.273 1.00 0.00 C ATOM 350 CE LYS A 26 -10.356 2.993 4.358 1.00 0.00 C ATOM 351 NZ LYS A 26 -11.029 4.208 3.850 1.00 0.00 N ATOM 0 H LYS A 26 -8.097 -0.396 3.984 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.033 2.333 2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.648 0.911 5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.450 2.611 4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.027 1.259 5.754 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.006 2.292 6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.557 3.868 6.155 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.521 4.047 4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.999 2.395 3.520 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.072 2.380 4.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.821 3.934 3.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.390 4.765 4.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.350 4.780 3.308 1.00 0.00 H new ATOM 365 N TYR A 27 -6.022 0.180 1.870 1.00 0.00 N ATOM 366 CA TYR A 27 -4.876 -0.153 1.016 1.00 0.00 C ATOM 367 C TYR A 27 -5.319 -0.606 -0.377 1.00 0.00 C ATOM 368 O TYR A 27 -4.762 -0.152 -1.373 1.00 0.00 O ATOM 369 CB TYR A 27 -4.030 -1.246 1.680 1.00 0.00 C ATOM 370 CG TYR A 27 -3.374 -0.811 2.976 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.127 -0.168 2.921 1.00 0.00 C ATOM 372 CD2 TYR A 27 -4.001 -1.013 4.222 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.508 0.287 4.098 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.375 -0.579 5.409 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.122 0.075 5.348 1.00 0.00 C ATOM 376 OH TYR A 27 -1.485 0.474 6.487 1.00 0.00 O ATOM 0 H TYR A 27 -6.686 -0.590 1.947 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.277 0.750 0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.662 -2.112 1.877 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.257 -1.568 0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.640 -0.022 1.968 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.963 -1.501 4.268 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.559 0.800 4.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.852 -0.746 6.364 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.040 0.258 7.265 1.00 0.00 H new ATOM 386 N CYS A 28 -6.333 -1.476 -0.440 1.00 0.00 N ATOM 387 CA CYS A 28 -6.976 -1.957 -1.664 1.00 0.00 C ATOM 388 C CYS A 28 -8.215 -1.113 -2.034 1.00 0.00 C ATOM 389 O CYS A 28 -8.773 -1.275 -3.115 1.00 0.00 O ATOM 390 CB CYS A 28 -7.354 -3.430 -1.449 1.00 0.00 C ATOM 391 SG CYS A 28 -6.024 -4.671 -1.553 1.00 0.00 S ATOM 0 H CYS A 28 -6.745 -1.881 0.400 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.284 -1.862 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.817 -3.517 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.115 -3.692 -2.185 1.00 0.00 H new