USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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 3 SER OG : rot 163:sc= 1.42 USER MOD Set 1.2: A 7 SER OG : rot 108:sc= 0.441 USER MOD Single : A 12 GLN : amide:sc= -1.73 X(o=-1.7,f=-2.1) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.52 X(o=-1.5,f=-2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 9.879 7.019 1.900 1.00 0.00 N ATOM 14 CA CYS A 2 11.162 6.362 1.528 1.00 0.00 C ATOM 15 C CYS A 2 10.930 5.408 0.345 1.00 0.00 C ATOM 16 O CYS A 2 9.802 5.170 -0.042 1.00 0.00 O ATOM 17 CB CYS A 2 11.681 5.583 2.739 1.00 0.00 C ATOM 18 SG CYS A 2 10.577 4.439 3.605 1.00 0.00 S ATOM 0 HA CYS A 2 11.896 7.112 1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.550 5.013 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.034 6.312 3.469 1.00 0.00 H new ATOM 23 N SER A 3 12.010 4.893 -0.189 1.00 0.00 N ATOM 24 CA SER A 3 11.916 3.947 -1.351 1.00 0.00 C ATOM 25 C SER A 3 12.006 2.505 -0.851 1.00 0.00 C ATOM 26 O SER A 3 12.345 2.277 0.292 1.00 0.00 O ATOM 27 CB SER A 3 13.061 4.227 -2.340 1.00 0.00 C ATOM 28 OG SER A 3 12.419 4.948 -3.381 1.00 0.00 O ATOM 0 H SER A 3 12.959 5.087 0.130 1.00 0.00 H new ATOM 0 HA SER A 3 10.961 4.092 -1.856 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.858 4.810 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.511 3.305 -2.707 1.00 0.00 H new ATOM 0 HG SER A 3 13.093 5.406 -3.926 1.00 0.00 H new ATOM 34 N GLY A 4 11.712 1.586 -1.734 1.00 0.00 N ATOM 35 CA GLY A 4 11.749 0.133 -1.390 1.00 0.00 C ATOM 36 C GLY A 4 12.751 -0.591 -2.292 1.00 0.00 C ATOM 37 O GLY A 4 13.245 -0.018 -3.242 1.00 0.00 O ATOM 0 H GLY A 4 11.443 1.786 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.029 0.005 -0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.757 -0.303 -1.510 1.00 0.00 H new ATOM 41 N ARG A 5 13.020 -1.834 -1.968 1.00 0.00 N ATOM 42 CA ARG A 5 13.985 -2.643 -2.775 1.00 0.00 C ATOM 43 C ARG A 5 13.365 -2.933 -4.155 1.00 0.00 C ATOM 44 O ARG A 5 12.770 -3.970 -4.387 1.00 0.00 O ATOM 45 CB ARG A 5 14.286 -3.958 -2.002 1.00 0.00 C ATOM 46 CG ARG A 5 15.556 -4.647 -2.581 1.00 0.00 C ATOM 47 CD ARG A 5 15.305 -6.145 -2.866 1.00 0.00 C ATOM 48 NE ARG A 5 15.557 -6.912 -1.611 1.00 0.00 N ATOM 49 CZ ARG A 5 15.706 -8.210 -1.647 1.00 0.00 C ATOM 50 NH1 ARG A 5 14.649 -8.964 -1.520 1.00 0.00 N ATOM 51 NH2 ARG A 5 16.899 -8.713 -1.808 1.00 0.00 N ATOM 0 H ARG A 5 12.609 -2.325 -1.174 1.00 0.00 H new ATOM 0 HA ARG A 5 14.919 -2.103 -2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.432 -3.740 -0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.433 -4.633 -2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.856 -4.145 -3.501 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.381 -4.542 -1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.281 -6.300 -3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.962 -6.495 -3.663 1.00 0.00 H new ATOM 0 HE ARG A 5 15.613 -6.420 -0.719 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.731 -8.538 -1.396 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.741 -9.980 -1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 5 17.704 -8.095 -1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 5 17.026 -9.725 -1.837 1.00 0.00 H new ATOM 65 N GLY A 6 13.536 -1.975 -5.027 1.00 0.00 N ATOM 66 CA GLY A 6 13.005 -2.063 -6.420 1.00 0.00 C ATOM 67 C GLY A 6 12.854 -0.654 -7.015 1.00 0.00 C ATOM 68 O GLY A 6 12.566 -0.515 -8.188 1.00 0.00 O ATOM 0 H GLY A 6 14.037 -1.110 -4.825 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.678 -2.657 -7.038 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.041 -2.572 -6.419 1.00 0.00 H new ATOM 72 N SER A 7 13.052 0.345 -6.186 1.00 0.00 N ATOM 73 CA SER A 7 12.942 1.769 -6.634 1.00 0.00 C ATOM 74 C SER A 7 14.118 2.538 -6.030 1.00 0.00 C ATOM 75 O SER A 7 14.438 2.373 -4.869 1.00 0.00 O ATOM 76 CB SER A 7 11.606 2.380 -6.149 1.00 0.00 C ATOM 77 OG SER A 7 11.600 2.233 -4.736 1.00 0.00 O ATOM 0 H SER A 7 13.289 0.230 -5.201 1.00 0.00 H new ATOM 0 HA SER A 7 12.965 1.827 -7.722 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.531 3.430 -6.433 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.756 1.867 -6.599 1.00 0.00 H new ATOM 0 HG SER A 7 11.731 3.108 -4.315 1.00 0.00 H new ATOM 83 N ARG A 8 14.718 3.353 -6.853 1.00 0.00 N ATOM 84 CA ARG A 8 15.885 4.187 -6.444 1.00 0.00 C ATOM 85 C ARG A 8 15.526 5.289 -5.444 1.00 0.00 C ATOM 86 O ARG A 8 14.434 5.320 -4.915 1.00 0.00 O ATOM 87 CB ARG A 8 16.474 4.803 -7.705 1.00 0.00 C ATOM 88 CG ARG A 8 15.474 5.774 -8.392 1.00 0.00 C ATOM 89 CD ARG A 8 14.515 5.019 -9.339 1.00 0.00 C ATOM 90 NE ARG A 8 13.186 4.900 -8.664 1.00 0.00 N ATOM 91 CZ ARG A 8 12.107 5.307 -9.272 1.00 0.00 C ATOM 92 NH1 ARG A 8 11.614 4.579 -10.236 1.00 0.00 N ATOM 93 NH2 ARG A 8 11.562 6.429 -8.893 1.00 0.00 N ATOM 0 H ARG A 8 14.438 3.479 -7.826 1.00 0.00 H new ATOM 0 HA ARG A 8 16.601 3.544 -5.933 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.389 5.340 -7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.750 4.012 -8.402 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.897 6.302 -7.633 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.025 6.528 -8.955 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.415 5.554 -10.283 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.912 4.031 -9.573 1.00 0.00 H new ATOM 0 HE ARG A 8 13.124 4.500 -7.728 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.072 3.707 -10.502 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.770 4.881 -10.723 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.980 6.969 -8.135 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.717 6.767 -9.354 1.00 0.00 H new ATOM 107 N CYS A 9 16.480 6.158 -5.233 1.00 0.00 N ATOM 108 CA CYS A 9 16.314 7.297 -4.299 1.00 0.00 C ATOM 109 C CYS A 9 16.418 8.620 -5.092 1.00 0.00 C ATOM 110 O CYS A 9 17.137 8.675 -6.071 1.00 0.00 O ATOM 111 CB CYS A 9 17.413 7.232 -3.235 1.00 0.00 C ATOM 112 SG CYS A 9 19.109 7.598 -3.754 1.00 0.00 S ATOM 0 H CYS A 9 17.393 6.118 -5.686 1.00 0.00 H new ATOM 0 HA CYS A 9 15.340 7.248 -3.812 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.149 7.926 -2.437 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.403 6.231 -2.803 1.00 0.00 H new ATOM 147 N GLN A 12 14.388 8.753 -0.414 1.00 0.00 N ATOM 148 CA GLN A 12 15.518 7.996 0.228 1.00 0.00 C ATOM 149 C GLN A 12 15.067 6.615 0.706 1.00 0.00 C ATOM 150 O GLN A 12 14.146 6.520 1.491 1.00 0.00 O ATOM 151 CB GLN A 12 16.058 8.818 1.427 1.00 0.00 C ATOM 152 CG GLN A 12 17.552 8.484 1.678 1.00 0.00 C ATOM 153 CD GLN A 12 17.709 7.045 2.195 1.00 0.00 C ATOM 154 OE1 GLN A 12 18.154 6.161 1.491 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.354 6.768 3.419 1.00 0.00 N ATOM 0 HA GLN A 12 16.303 7.849 -0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.945 9.883 1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.474 8.598 2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.117 8.607 0.754 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.969 9.183 2.403 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.979 7.502 4.020 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.451 5.817 3.776 1.00 0.00 H new ATOM 164 N CYS A 13 15.728 5.593 0.217 1.00 0.00 N ATOM 165 CA CYS A 13 15.374 4.193 0.604 1.00 0.00 C ATOM 166 C CYS A 13 15.139 4.031 2.111 1.00 0.00 C ATOM 167 O CYS A 13 15.864 4.561 2.929 1.00 0.00 O ATOM 168 CB CYS A 13 16.495 3.257 0.159 1.00 0.00 C ATOM 169 SG CYS A 13 17.451 3.706 -1.310 1.00 0.00 S ATOM 0 H CYS A 13 16.505 5.671 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 13 14.436 3.943 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.192 3.153 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.058 2.274 -0.016 1.00 0.00 H new ATOM 174 N CYS A 14 14.107 3.287 2.404 1.00 0.00 N ATOM 175 CA CYS A 14 13.689 3.000 3.806 1.00 0.00 C ATOM 176 C CYS A 14 14.808 2.387 4.656 1.00 0.00 C ATOM 177 O CYS A 14 15.835 1.986 4.140 1.00 0.00 O ATOM 178 CB CYS A 14 12.476 2.061 3.732 1.00 0.00 C ATOM 179 SG CYS A 14 11.044 2.650 2.790 1.00 0.00 S ATOM 0 H CYS A 14 13.514 2.849 1.699 1.00 0.00 H new ATOM 0 HA CYS A 14 13.437 3.937 4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.803 1.116 3.298 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.149 1.847 4.750 1.00 0.00 H new ATOM 184 N MET A 15 14.566 2.339 5.943 1.00 0.00 N ATOM 185 CA MET A 15 15.562 1.771 6.898 1.00 0.00 C ATOM 186 C MET A 15 15.927 0.337 6.496 1.00 0.00 C ATOM 187 O MET A 15 15.061 -0.493 6.292 1.00 0.00 O ATOM 188 CB MET A 15 14.955 1.799 8.317 1.00 0.00 C ATOM 189 CG MET A 15 16.053 1.552 9.379 1.00 0.00 C ATOM 190 SD MET A 15 15.660 0.393 10.715 1.00 0.00 S ATOM 191 CE MET A 15 16.086 -1.142 9.855 1.00 0.00 C ATOM 0 H MET A 15 13.706 2.675 6.377 1.00 0.00 H new ATOM 0 HA MET A 15 16.475 2.366 6.879 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.477 2.762 8.496 1.00 0.00 H new ATOM 0 HB3 MET A 15 14.180 1.038 8.403 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.944 1.189 8.867 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.312 2.511 9.828 1.00 0.00 H new ATOM 0 HE1 MET A 15 15.912 -1.990 10.517 1.00 0.00 H new ATOM 0 HE2 MET A 15 15.466 -1.244 8.964 1.00 0.00 H new ATOM 0 HE3 MET A 15 17.137 -1.117 9.565 1.00 0.00 H new ATOM 201 N GLY A 16 17.212 0.113 6.398 1.00 0.00 N ATOM 202 CA GLY A 16 17.752 -1.217 6.016 1.00 0.00 C ATOM 203 C GLY A 16 18.247 -1.163 4.567 1.00 0.00 C ATOM 204 O GLY A 16 19.184 -1.851 4.213 1.00 0.00 O ATOM 0 H GLY A 16 17.926 0.820 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.569 -1.496 6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.981 -1.980 6.121 1.00 0.00 H new ATOM 208 N LEU A 17 17.603 -0.344 3.769 1.00 0.00 N ATOM 209 CA LEU A 17 17.988 -0.200 2.339 1.00 0.00 C ATOM 210 C LEU A 17 19.066 0.871 2.129 1.00 0.00 C ATOM 211 O LEU A 17 19.366 1.670 2.995 1.00 0.00 O ATOM 212 CB LEU A 17 16.783 0.220 1.466 1.00 0.00 C ATOM 213 CG LEU A 17 15.596 -0.766 1.442 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.623 -0.326 0.343 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.015 -2.224 1.169 1.00 0.00 C ATOM 0 H LEU A 17 16.816 0.237 4.058 1.00 0.00 H new ATOM 0 HA LEU A 17 18.365 -1.180 2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.422 1.186 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.132 0.364 0.443 1.00 0.00 H new ATOM 0 HG LEU A 17 15.139 -0.744 2.431 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.776 -1.012 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.266 0.682 0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.134 -0.335 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.131 -2.862 1.166 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.510 -2.285 0.200 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.701 -2.557 1.948 1.00 0.00 H new ATOM 227 N ARG A 18 19.597 0.810 0.937 1.00 0.00 N ATOM 228 CA ARG A 18 20.660 1.725 0.447 1.00 0.00 C ATOM 229 C ARG A 18 20.372 1.967 -1.034 1.00 0.00 C ATOM 230 O ARG A 18 19.864 1.096 -1.710 1.00 0.00 O ATOM 231 CB ARG A 18 22.034 1.073 0.589 1.00 0.00 C ATOM 232 CG ARG A 18 21.927 -0.461 0.434 1.00 0.00 C ATOM 233 CD ARG A 18 23.295 -1.075 0.105 1.00 0.00 C ATOM 234 NE ARG A 18 23.743 -0.529 -1.207 1.00 0.00 N ATOM 235 CZ ARG A 18 24.824 -0.993 -1.773 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.986 -0.618 -1.316 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.704 -1.817 -2.777 1.00 0.00 N ATOM 0 H ARG A 18 19.314 0.117 0.245 1.00 0.00 H new ATOM 0 HA ARG A 18 20.665 2.652 1.020 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.712 1.474 -0.164 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.459 1.317 1.563 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.540 -0.897 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.216 -0.702 -0.356 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.018 -0.834 0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.224 -2.162 0.061 1.00 0.00 H new ATOM 0 HE ARG A 18 23.205 0.208 -1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.040 0.028 -0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.841 -0.971 -1.746 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.777 -2.088 -3.107 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.537 -2.190 -3.233 1.00 0.00 H new ATOM 251 N CYS A 19 20.715 3.145 -1.474 1.00 0.00 N ATOM 252 CA CYS A 19 20.495 3.534 -2.904 1.00 0.00 C ATOM 253 C CYS A 19 21.511 2.857 -3.849 1.00 0.00 C ATOM 254 O CYS A 19 22.630 3.314 -3.992 1.00 0.00 O ATOM 255 CB CYS A 19 20.608 5.069 -3.014 1.00 0.00 C ATOM 256 SG CYS A 19 19.859 5.860 -4.459 1.00 0.00 S ATOM 0 H CYS A 19 21.145 3.869 -0.898 1.00 0.00 H new ATOM 0 HA CYS A 19 19.504 3.199 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.159 5.504 -2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.666 5.330 -2.998 1.00 0.00 H new ATOM 261 N GLY A 20 21.089 1.779 -4.468 1.00 0.00 N ATOM 262 CA GLY A 20 21.977 1.034 -5.414 1.00 0.00 C ATOM 263 C GLY A 20 22.166 1.807 -6.717 1.00 0.00 C ATOM 264 O GLY A 20 21.202 2.274 -7.293 1.00 0.00 O ATOM 0 H GLY A 20 20.157 1.381 -4.356 1.00 0.00 H new ATOM 0 HA2 GLY A 20 22.946 0.860 -4.947 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.546 0.056 -5.627 1.00 0.00 H new ATOM 268 N ARG A 21 23.412 1.887 -7.111 1.00 0.00 N ATOM 269 CA ARG A 21 23.872 2.590 -8.351 1.00 0.00 C ATOM 270 C ARG A 21 22.865 2.748 -9.503 1.00 0.00 C ATOM 271 O ARG A 21 22.013 1.912 -9.729 1.00 0.00 O ATOM 272 CB ARG A 21 25.130 1.844 -8.861 1.00 0.00 C ATOM 273 CG ARG A 21 24.793 0.376 -9.271 1.00 0.00 C ATOM 274 CD ARG A 21 25.175 -0.601 -8.141 1.00 0.00 C ATOM 275 NE ARG A 21 26.656 -0.794 -8.171 1.00 0.00 N ATOM 276 CZ ARG A 21 27.154 -1.974 -8.422 1.00 0.00 C ATOM 277 NH1 ARG A 21 27.360 -2.795 -7.431 1.00 0.00 N ATOM 278 NH2 ARG A 21 27.428 -2.292 -9.658 1.00 0.00 N ATOM 0 H ARG A 21 24.178 1.464 -6.587 1.00 0.00 H new ATOM 0 HA ARG A 21 24.054 3.621 -8.047 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.549 2.375 -9.716 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.893 1.840 -8.083 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.729 0.289 -9.491 1.00 0.00 H new ATOM 0 HG3 ARG A 21 25.330 0.114 -10.183 1.00 0.00 H new ATOM 0 HD2 ARG A 21 24.863 -0.205 -7.175 1.00 0.00 H new ATOM 0 HD3 ARG A 21 24.665 -1.555 -8.275 1.00 0.00 H new ATOM 0 HE ARG A 21 27.277 -0.004 -7.996 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.133 -2.511 -6.478 1.00 0.00 H new ATOM 0 HH12 ARG A 21 27.749 -3.721 -7.608 1.00 0.00 H new ATOM 0 HH21 ARG A 21 27.252 -1.623 -10.408 1.00 0.00 H new ATOM 0 HH22 ARG A 21 27.818 -3.209 -9.874 1.00 0.00 H new ATOM 292 N GLY A 22 23.048 3.856 -10.174 1.00 0.00 N ATOM 293 CA GLY A 22 22.231 4.290 -11.347 1.00 0.00 C ATOM 294 C GLY A 22 22.348 3.473 -12.623 1.00 0.00 C ATOM 295 O GLY A 22 22.530 4.028 -13.690 1.00 0.00 O ATOM 0 H GLY A 22 23.784 4.521 -9.936 1.00 0.00 H new ATOM 0 HA2 GLY A 22 21.184 4.294 -11.045 1.00 0.00 H new ATOM 0 HA3 GLY A 22 22.499 5.320 -11.581 1.00 0.00 H new ATOM 299 N ASN A 23 22.240 2.180 -12.484 1.00 0.00 N ATOM 300 CA ASN A 23 22.333 1.296 -13.667 1.00 0.00 C ATOM 301 C ASN A 23 21.711 -0.084 -13.353 1.00 0.00 C ATOM 302 O ASN A 23 22.418 -1.008 -12.994 1.00 0.00 O ATOM 303 CB ASN A 23 23.840 1.175 -14.059 1.00 0.00 C ATOM 304 CG ASN A 23 24.011 1.576 -15.527 1.00 0.00 C ATOM 305 OD1 ASN A 23 24.266 2.721 -15.846 1.00 0.00 O ATOM 306 ND2 ASN A 23 23.876 0.664 -16.450 1.00 0.00 N ATOM 0 H ASN A 23 22.091 1.701 -11.596 1.00 0.00 H new ATOM 0 HA ASN A 23 21.775 1.712 -14.506 1.00 0.00 H new ATOM 0 HB2 ASN A 23 24.447 1.817 -13.421 1.00 0.00 H new ATOM 0 HB3 ASN A 23 24.187 0.153 -13.906 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.984 0.913 -17.433 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.662 -0.298 -16.189 1.00 0.00 H new ATOM 313 N PRO A 24 20.408 -0.206 -13.483 1.00 0.00 N ATOM 314 CA PRO A 24 19.424 0.911 -13.520 1.00 0.00 C ATOM 315 C PRO A 24 19.079 1.360 -12.090 1.00 0.00 C ATOM 316 O PRO A 24 18.526 0.561 -11.358 1.00 0.00 O ATOM 317 CB PRO A 24 18.214 0.352 -14.257 1.00 0.00 C ATOM 318 CG PRO A 24 18.321 -1.202 -14.128 1.00 0.00 C ATOM 319 CD PRO A 24 19.751 -1.531 -13.629 1.00 0.00 C ATOM 0 HA PRO A 24 19.808 1.797 -14.025 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.285 0.718 -13.819 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.216 0.659 -15.303 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.575 -1.581 -13.430 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.131 -1.680 -15.089 1.00 0.00 H new ATOM 0 HD2 PRO A 24 19.727 -2.069 -12.681 1.00 0.00 H new ATOM 0 HD3 PRO A 24 20.284 -2.162 -14.340 1.00 0.00 H new ATOM 327 N GLN A 25 19.416 2.587 -11.746 1.00 0.00 N ATOM 328 CA GLN A 25 19.133 3.170 -10.378 1.00 0.00 C ATOM 329 C GLN A 25 18.025 2.435 -9.618 1.00 0.00 C ATOM 330 O GLN A 25 16.883 2.446 -10.035 1.00 0.00 O ATOM 331 CB GLN A 25 18.745 4.684 -10.549 1.00 0.00 C ATOM 332 CG GLN A 25 19.753 5.581 -9.777 1.00 0.00 C ATOM 333 CD GLN A 25 19.041 6.659 -8.947 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.162 6.716 -7.740 1.00 0.00 O ATOM 335 NE2 GLN A 25 18.291 7.534 -9.558 1.00 0.00 N ATOM 0 H GLN A 25 19.892 3.233 -12.376 1.00 0.00 H new ATOM 0 HA GLN A 25 20.038 3.057 -9.781 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.744 4.951 -11.606 1.00 0.00 H new ATOM 0 HB3 GLN A 25 17.735 4.854 -10.176 1.00 0.00 H new ATOM 0 HG2 GLN A 25 20.362 4.960 -9.120 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.431 6.057 -10.485 1.00 0.00 H new ATOM 0 HE21 GLN A 25 18.183 7.494 -10.572 1.00 0.00 H new ATOM 0 HE22 GLN A 25 17.812 8.258 -9.022 1.00 0.00 H new ATOM 344 N LYS A 26 18.415 1.813 -8.531 1.00 0.00 N ATOM 345 CA LYS A 26 17.425 1.046 -7.689 1.00 0.00 C ATOM 346 C LYS A 26 17.927 0.784 -6.260 1.00 0.00 C ATOM 347 O LYS A 26 19.091 0.467 -6.099 1.00 0.00 O ATOM 348 CB LYS A 26 17.128 -0.320 -8.371 1.00 0.00 C ATOM 349 CG LYS A 26 15.748 -0.313 -9.061 1.00 0.00 C ATOM 350 CD LYS A 26 15.726 -1.369 -10.188 1.00 0.00 C ATOM 351 CE LYS A 26 14.503 -1.136 -11.090 1.00 0.00 C ATOM 352 NZ LYS A 26 14.465 -2.175 -12.156 1.00 0.00 N ATOM 0 H LYS A 26 19.375 1.800 -8.185 1.00 0.00 H new ATOM 0 HA LYS A 26 16.527 1.659 -7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.903 -0.539 -9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.161 -1.115 -7.627 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.965 -0.527 -8.333 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.540 0.675 -9.471 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.641 -1.307 -10.776 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.689 -2.371 -9.760 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.589 -1.174 -10.498 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.552 -0.143 -11.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.637 -2.017 -12.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.332 -2.118 -12.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.399 -3.117 -11.720 1.00 0.00 H new ATOM 366 N CYS A 27 17.078 0.912 -5.261 1.00 0.00 N ATOM 367 CA CYS A 27 17.545 0.650 -3.871 1.00 0.00 C ATOM 368 C CYS A 27 17.569 -0.861 -3.639 1.00 0.00 C ATOM 369 O CYS A 27 16.795 -1.600 -4.215 1.00 0.00 O ATOM 370 CB CYS A 27 16.606 1.250 -2.804 1.00 0.00 C ATOM 371 SG CYS A 27 16.279 3.030 -2.810 1.00 0.00 S ATOM 0 H CYS A 27 16.099 1.183 -5.353 1.00 0.00 H new ATOM 0 HA CYS A 27 18.529 1.110 -3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.646 0.741 -2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.016 0.996 -1.827 1.00 0.00 H new ATOM 376 N ILE A 28 18.480 -1.258 -2.795 1.00 0.00 N ATOM 377 CA ILE A 28 18.660 -2.686 -2.427 1.00 0.00 C ATOM 378 C ILE A 28 18.860 -2.654 -0.912 1.00 0.00 C ATOM 379 O ILE A 28 18.688 -1.615 -0.309 1.00 0.00 O ATOM 380 CB ILE A 28 19.904 -3.251 -3.132 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.182 -2.501 -2.659 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.732 -3.210 -4.675 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.382 -1.127 -3.311 1.00 0.00 C ATOM 0 H ILE A 28 19.130 -0.625 -2.329 1.00 0.00 H new ATOM 0 HA ILE A 28 17.820 -3.316 -2.719 1.00 0.00 H new ATOM 0 HB ILE A 28 20.022 -4.299 -2.856 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.136 -2.374 -1.577 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.053 -3.121 -2.870 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.625 -3.615 -5.152 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.866 -3.807 -4.961 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.584 -2.179 -4.997 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.295 -0.671 -2.927 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.462 -1.245 -4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.531 -0.487 -3.078 1.00 0.00 H new ATOM 395 N GLY A 29 19.227 -3.766 -0.338 1.00 0.00 N ATOM 396 CA GLY A 29 19.440 -3.819 1.132 1.00 0.00 C ATOM 397 C GLY A 29 20.926 -3.845 1.476 1.00 0.00 C ATOM 398 O GLY A 29 21.710 -4.491 0.805 1.00 0.00 O ATOM 0 H GLY A 29 19.389 -4.645 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.971 -2.954 1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.954 -4.705 1.540 1.00 0.00 H new ATOM 402 N ALA A 30 21.259 -3.132 2.521 1.00 0.00 N ATOM 403 CA ALA A 30 22.679 -3.064 2.983 1.00 0.00 C ATOM 404 C ALA A 30 22.947 -4.378 3.726 1.00 0.00 C ATOM 405 O ALA A 30 23.924 -5.061 3.491 1.00 0.00 O ATOM 406 CB ALA A 30 22.844 -1.864 3.927 1.00 0.00 C ATOM 0 H ALA A 30 20.601 -2.588 3.080 1.00 0.00 H new ATOM 0 HA ALA A 30 23.378 -2.937 2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.878 -1.809 4.268 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.587 -0.947 3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.185 -1.984 4.787 1.00 0.00 H new ATOM 412 N HIS A 31 22.024 -4.669 4.607 1.00 0.00 N ATOM 413 CA HIS A 31 22.080 -5.905 5.446 1.00 0.00 C ATOM 414 C HIS A 31 21.310 -7.030 4.735 1.00 0.00 C ATOM 415 O HIS A 31 20.593 -7.801 5.343 1.00 0.00 O ATOM 416 CB HIS A 31 21.460 -5.559 6.812 1.00 0.00 C ATOM 417 CG HIS A 31 22.536 -4.920 7.692 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.957 -5.411 8.810 1.00 0.00 N ATOM 419 CD2 HIS A 31 23.271 -3.757 7.528 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.869 -4.639 9.308 1.00 0.00 C ATOM 421 NE2 HIS A 31 24.095 -3.597 8.545 1.00 0.00 N ATOM 0 H HIS A 31 21.209 -4.082 4.785 1.00 0.00 H new ATOM 0 HA HIS A 31 23.102 -6.253 5.594 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.621 -4.875 6.684 1.00 0.00 H new ATOM 0 HB3 HIS A 31 21.068 -6.458 7.288 1.00 0.00 H new ATOM 0 HD2 HIS A 31 23.182 -3.081 6.690 1.00 0.00 H new ATOM 0 HE1 HIS A 31 24.382 -4.830 10.239 1.00 0.00 H new ATOM 0 HE2 HIS A 31 24.757 -2.837 8.702 1.00 0.00 H new