USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0556 (180deg=-0.0556) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 75:sc= 1.17 USER MOD Single : A 16 SER OG : rot 180:sc= -1.31 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.125 X(o=-0.13,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.082 6.222 -1.199 1.00 0.00 N ATOM 2 CA GLY A 1 7.451 7.436 -0.713 1.00 0.00 C ATOM 3 C GLY A 1 6.162 7.778 -1.440 1.00 0.00 C ATOM 4 O GLY A 1 5.321 8.497 -0.906 1.00 0.00 O ATOM 0 H2 GLY A 1 8.955 6.046 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.241 7.327 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.149 8.266 -0.817 1.00 0.00 H new ATOM 8 N ILE A 2 6.004 7.273 -2.655 1.00 0.00 N ATOM 9 CA ILE A 2 4.812 7.547 -3.442 1.00 0.00 C ATOM 10 C ILE A 2 3.794 6.430 -3.270 1.00 0.00 C ATOM 11 O ILE A 2 4.105 5.266 -3.513 1.00 0.00 O ATOM 12 CB ILE A 2 5.159 7.691 -4.940 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.312 8.683 -5.122 1.00 0.00 C ATOM 14 CG2 ILE A 2 3.935 8.137 -5.731 1.00 0.00 C ATOM 15 CD1 ILE A 2 6.752 8.853 -6.561 1.00 0.00 C ATOM 0 H ILE A 2 6.686 6.672 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 2 4.388 8.485 -3.085 1.00 0.00 H new ATOM 0 HB ILE A 2 5.475 6.720 -5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.010 9.653 -4.727 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.163 8.349 -4.529 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.198 8.233 -6.784 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.142 7.398 -5.621 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.589 9.099 -5.354 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.571 9.570 -6.609 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.087 7.893 -6.955 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.915 9.218 -7.157 1.00 0.00 H new ATOM 27 N PRO A 3 2.564 6.758 -2.846 1.00 0.00 N ATOM 28 CA PRO A 3 1.514 5.761 -2.650 1.00 0.00 C ATOM 29 C PRO A 3 1.237 4.970 -3.913 1.00 0.00 C ATOM 30 O PRO A 3 1.076 5.535 -4.994 1.00 0.00 O ATOM 31 CB PRO A 3 0.285 6.589 -2.278 1.00 0.00 C ATOM 32 CG PRO A 3 0.841 7.847 -1.731 1.00 0.00 C ATOM 33 CD PRO A 3 2.095 8.114 -2.518 1.00 0.00 C ATOM 0 HA PRO A 3 1.794 5.027 -1.894 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.345 6.778 -3.147 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.333 6.075 -1.542 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.131 8.667 -1.836 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.060 7.749 -0.668 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.894 8.701 -3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.830 8.667 -1.933 1.00 0.00 H new ATOM 41 N CYS A 4 1.174 3.662 -3.766 1.00 0.00 N ATOM 42 CA CYS A 4 0.905 2.784 -4.885 1.00 0.00 C ATOM 43 C CYS A 4 -0.562 2.859 -5.281 1.00 0.00 C ATOM 44 O CYS A 4 -0.980 2.274 -6.277 1.00 0.00 O ATOM 45 CB CYS A 4 1.281 1.351 -4.530 1.00 0.00 C ATOM 46 SG CYS A 4 3.060 1.122 -4.238 1.00 0.00 S ATOM 0 H CYS A 4 1.307 3.182 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 4 1.509 3.108 -5.733 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.732 1.050 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.965 0.690 -5.337 1.00 0.00 H new ATOM 51 N GLY A 5 -1.343 3.577 -4.482 1.00 0.00 N ATOM 52 CA GLY A 5 -2.757 3.711 -4.752 1.00 0.00 C ATOM 53 C GLY A 5 -3.570 2.677 -4.009 1.00 0.00 C ATOM 54 O GLY A 5 -4.725 2.915 -3.662 1.00 0.00 O ATOM 0 H GLY A 5 -1.018 4.069 -3.650 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.089 4.709 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.934 3.612 -5.823 1.00 0.00 H new ATOM 58 N GLU A 6 -2.961 1.528 -3.751 1.00 0.00 N ATOM 59 CA GLU A 6 -3.627 0.465 -3.042 1.00 0.00 C ATOM 60 C GLU A 6 -3.663 0.769 -1.562 1.00 0.00 C ATOM 61 O GLU A 6 -2.679 1.226 -0.971 1.00 0.00 O ATOM 62 CB GLU A 6 -2.942 -0.865 -3.302 1.00 0.00 C ATOM 63 CG GLU A 6 -3.008 -1.294 -4.757 1.00 0.00 C ATOM 64 CD GLU A 6 -2.169 -2.522 -5.055 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.562 -3.077 -4.120 1.00 0.00 O ATOM 66 OE2 GLU A 6 -2.105 -2.935 -6.226 1.00 0.00 O ATOM 0 H GLU A 6 -2.002 1.316 -4.027 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.652 0.392 -3.406 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.898 -0.795 -2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.405 -1.633 -2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.045 -1.497 -5.023 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.673 -0.471 -5.388 1.00 0.00 H new ATOM 73 N SER A 7 -4.808 0.524 -0.984 1.00 0.00 N ATOM 74 CA SER A 7 -5.023 0.769 0.428 1.00 0.00 C ATOM 75 C SER A 7 -5.141 -0.544 1.189 1.00 0.00 C ATOM 76 O SER A 7 -5.885 -1.441 0.793 1.00 0.00 O ATOM 77 CB SER A 7 -6.286 1.601 0.625 1.00 0.00 C ATOM 78 OG SER A 7 -6.337 2.673 -0.302 1.00 0.00 O ATOM 0 H SER A 7 -5.621 0.149 -1.473 1.00 0.00 H new ATOM 0 HA SER A 7 -4.167 1.319 0.818 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.165 0.968 0.504 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.313 1.993 1.642 1.00 0.00 H new ATOM 0 HG SER A 7 -7.156 3.191 -0.158 1.00 0.00 H new ATOM 84 N CYS A 8 -4.419 -0.638 2.287 1.00 0.00 N ATOM 85 CA CYS A 8 -4.440 -1.826 3.125 1.00 0.00 C ATOM 86 C CYS A 8 -5.280 -1.572 4.370 1.00 0.00 C ATOM 87 O CYS A 8 -4.836 -1.792 5.495 1.00 0.00 O ATOM 88 CB CYS A 8 -3.014 -2.234 3.498 1.00 0.00 C ATOM 89 SG CYS A 8 -1.956 -0.842 4.016 1.00 0.00 S ATOM 0 H CYS A 8 -3.803 0.101 2.625 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.893 -2.647 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.056 -2.965 4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.553 -2.729 2.643 1.00 0.00 H new ATOM 94 N VAL A 9 -6.496 -1.085 4.151 1.00 0.00 N ATOM 95 CA VAL A 9 -7.413 -0.777 5.242 1.00 0.00 C ATOM 96 C VAL A 9 -7.830 -2.046 5.979 1.00 0.00 C ATOM 97 O VAL A 9 -7.905 -2.065 7.206 1.00 0.00 O ATOM 98 CB VAL A 9 -8.673 -0.045 4.726 1.00 0.00 C ATOM 99 CG1 VAL A 9 -9.569 0.377 5.882 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.284 1.160 3.883 1.00 0.00 C ATOM 0 H VAL A 9 -6.871 -0.894 3.222 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.883 -0.121 5.932 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.234 -0.738 4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.448 0.890 5.492 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.881 -0.505 6.441 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.020 1.049 6.542 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.184 1.662 3.529 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.696 1.852 4.486 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.692 0.831 3.029 1.00 0.00 H new ATOM 110 N TRP A 10 -8.102 -3.099 5.219 1.00 0.00 N ATOM 111 CA TRP A 10 -8.511 -4.369 5.790 1.00 0.00 C ATOM 112 C TRP A 10 -7.583 -5.487 5.327 1.00 0.00 C ATOM 113 O TRP A 10 -7.088 -6.276 6.129 1.00 0.00 O ATOM 114 CB TRP A 10 -9.946 -4.694 5.377 1.00 0.00 C ATOM 115 CG TRP A 10 -10.949 -3.668 5.810 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.520 -2.699 5.036 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.487 -3.501 7.125 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.391 -1.948 5.788 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.387 -2.420 7.075 1.00 0.00 C ATOM 120 CE3 TRP A 10 -11.298 -4.166 8.338 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -13.095 -1.989 8.194 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -12.001 -3.737 9.449 1.00 0.00 C ATOM 123 CH2 TRP A 10 -12.890 -2.658 9.370 1.00 0.00 C ATOM 0 H TRP A 10 -8.045 -3.095 4.201 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.456 -4.290 6.876 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.988 -4.794 4.292 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.225 -5.660 5.797 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.317 -2.545 3.986 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.950 -1.167 5.445 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.615 -5.000 8.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.781 -1.157 8.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.862 -4.243 10.393 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.425 -2.347 10.255 1.00 0.00 H new ATOM 134 N ILE A 11 -7.359 -5.548 4.023 1.00 0.00 N ATOM 135 CA ILE A 11 -6.503 -6.560 3.436 1.00 0.00 C ATOM 136 C ILE A 11 -5.242 -5.929 2.857 1.00 0.00 C ATOM 137 O ILE A 11 -5.264 -4.772 2.434 1.00 0.00 O ATOM 138 CB ILE A 11 -7.239 -7.341 2.328 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.827 -6.379 1.288 1.00 0.00 C ATOM 140 CG2 ILE A 11 -8.328 -8.218 2.931 1.00 0.00 C ATOM 141 CD1 ILE A 11 -8.476 -7.074 0.110 1.00 0.00 C ATOM 0 H ILE A 11 -7.764 -4.900 3.348 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.228 -7.254 4.230 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.520 -7.986 1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.566 -5.741 1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.034 -5.727 0.921 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.838 -8.763 2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.880 -8.927 3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.046 -7.593 3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.868 -6.328 -0.582 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.736 -7.690 -0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.291 -7.705 0.464 1.00 0.00 H new ATOM 153 N PRO A 12 -4.129 -6.678 2.830 1.00 0.00 N ATOM 154 CA PRO A 12 -2.860 -6.187 2.292 1.00 0.00 C ATOM 155 C PRO A 12 -2.943 -5.944 0.790 1.00 0.00 C ATOM 156 O PRO A 12 -3.673 -6.635 0.077 1.00 0.00 O ATOM 157 CB PRO A 12 -1.858 -7.306 2.595 1.00 0.00 C ATOM 158 CG PRO A 12 -2.545 -8.213 3.562 1.00 0.00 C ATOM 159 CD PRO A 12 -4.017 -8.060 3.312 1.00 0.00 C ATOM 0 HA PRO A 12 -2.578 -5.232 2.735 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.581 -7.840 1.686 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.939 -6.904 3.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.231 -9.247 3.415 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.296 -7.947 4.589 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.377 -8.776 2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.599 -8.219 4.220 1.00 0.00 H new ATOM 167 N CYS A 13 -2.202 -4.956 0.322 1.00 0.00 N ATOM 168 CA CYS A 13 -2.189 -4.602 -1.086 1.00 0.00 C ATOM 169 C CYS A 13 -1.497 -5.675 -1.922 1.00 0.00 C ATOM 170 O CYS A 13 -0.582 -6.353 -1.451 1.00 0.00 O ATOM 171 CB CYS A 13 -1.480 -3.269 -1.260 1.00 0.00 C ATOM 172 SG CYS A 13 -1.969 -2.013 -0.040 1.00 0.00 S ATOM 0 H CYS A 13 -1.595 -4.379 0.904 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.219 -4.523 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.404 -3.429 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.683 -2.888 -2.261 1.00 0.00 H new ATOM 177 N ILE A 14 -1.932 -5.817 -3.165 1.00 0.00 N ATOM 178 CA ILE A 14 -1.351 -6.793 -4.074 1.00 0.00 C ATOM 179 C ILE A 14 0.056 -6.362 -4.479 1.00 0.00 C ATOM 180 O ILE A 14 0.980 -7.177 -4.541 1.00 0.00 O ATOM 181 CB ILE A 14 -2.221 -6.968 -5.341 1.00 0.00 C ATOM 182 CG1 ILE A 14 -3.654 -7.360 -4.958 1.00 0.00 C ATOM 183 CG2 ILE A 14 -1.614 -8.007 -6.276 1.00 0.00 C ATOM 184 CD1 ILE A 14 -3.750 -8.657 -4.180 1.00 0.00 C ATOM 0 H ILE A 14 -2.689 -5.266 -3.569 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.306 -7.748 -3.551 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.252 -6.014 -5.868 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.093 -6.558 -4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.251 -7.447 -5.866 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.243 -8.113 -7.160 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.616 -7.687 -6.577 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.548 -8.965 -5.761 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.794 -8.865 -3.947 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.343 -9.472 -4.779 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.182 -8.569 -3.254 1.00 0.00 H new ATOM 196 N SER A 15 0.212 -5.071 -4.742 1.00 0.00 N ATOM 197 CA SER A 15 1.495 -4.511 -5.141 1.00 0.00 C ATOM 198 C SER A 15 2.498 -4.489 -3.982 1.00 0.00 C ATOM 199 O SER A 15 3.662 -4.123 -4.168 1.00 0.00 O ATOM 200 CB SER A 15 1.298 -3.104 -5.704 1.00 0.00 C ATOM 201 OG SER A 15 0.496 -3.132 -6.873 1.00 0.00 O ATOM 0 H SER A 15 -0.543 -4.387 -4.685 1.00 0.00 H new ATOM 0 HA SER A 15 1.912 -5.155 -5.915 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.829 -2.470 -4.952 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.267 -2.662 -5.934 1.00 0.00 H new ATOM 0 HG SER A 15 -0.439 -3.286 -6.624 1.00 0.00 H new ATOM 207 N SER A 16 2.061 -4.898 -2.793 1.00 0.00 N ATOM 208 CA SER A 16 2.944 -4.935 -1.634 1.00 0.00 C ATOM 209 C SER A 16 4.083 -5.921 -1.867 1.00 0.00 C ATOM 210 O SER A 16 5.216 -5.686 -1.454 1.00 0.00 O ATOM 211 CB SER A 16 2.168 -5.308 -0.371 1.00 0.00 C ATOM 212 OG SER A 16 1.229 -4.300 -0.040 1.00 0.00 O ATOM 0 H SER A 16 1.106 -5.206 -2.609 1.00 0.00 H new ATOM 0 HA SER A 16 3.365 -3.940 -1.494 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.652 -6.256 -0.523 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.861 -5.452 0.458 1.00 0.00 H new ATOM 0 HG SER A 16 0.742 -4.559 0.770 1.00 0.00 H new ATOM 218 N ALA A 17 3.774 -7.016 -2.554 1.00 0.00 N ATOM 219 CA ALA A 17 4.768 -8.035 -2.867 1.00 0.00 C ATOM 220 C ALA A 17 5.787 -7.505 -3.869 1.00 0.00 C ATOM 221 O ALA A 17 6.904 -8.007 -3.963 1.00 0.00 O ATOM 222 CB ALA A 17 4.090 -9.286 -3.406 1.00 0.00 C ATOM 0 H ALA A 17 2.839 -7.220 -2.906 1.00 0.00 H new ATOM 0 HA ALA A 17 5.297 -8.294 -1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.844 -10.039 -3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.402 -9.678 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.537 -9.038 -4.312 1.00 0.00 H new ATOM 228 N ILE A 18 5.383 -6.486 -4.613 1.00 0.00 N ATOM 229 CA ILE A 18 6.243 -5.869 -5.613 1.00 0.00 C ATOM 230 C ILE A 18 7.227 -4.912 -4.950 1.00 0.00 C ATOM 231 O ILE A 18 8.370 -4.767 -5.384 1.00 0.00 O ATOM 232 CB ILE A 18 5.417 -5.126 -6.699 1.00 0.00 C ATOM 233 CG1 ILE A 18 4.707 -6.121 -7.630 1.00 0.00 C ATOM 234 CG2 ILE A 18 6.293 -4.185 -7.517 1.00 0.00 C ATOM 235 CD1 ILE A 18 3.520 -6.826 -7.007 1.00 0.00 C ATOM 0 H ILE A 18 4.456 -6.066 -4.542 1.00 0.00 H new ATOM 0 HA ILE A 18 6.800 -6.666 -6.107 1.00 0.00 H new ATOM 0 HB ILE A 18 4.664 -4.532 -6.181 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.372 -5.590 -8.521 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.428 -6.870 -7.958 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.684 -3.681 -8.268 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.744 -3.443 -6.858 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.078 -4.757 -8.011 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.080 -7.509 -7.734 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.849 -7.389 -6.133 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.776 -6.089 -6.705 1.00 0.00 H new ATOM 247 N GLY A 19 6.776 -4.269 -3.888 1.00 0.00 N ATOM 248 CA GLY A 19 7.630 -3.341 -3.175 1.00 0.00 C ATOM 249 C GLY A 19 6.859 -2.370 -2.303 1.00 0.00 C ATOM 250 O GLY A 19 7.436 -1.722 -1.430 1.00 0.00 O ATOM 0 H GLY A 19 5.836 -4.371 -3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.327 -3.903 -2.553 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.226 -2.779 -3.894 1.00 0.00 H new ATOM 254 N CYS A 20 5.560 -2.245 -2.546 1.00 0.00 N ATOM 255 CA CYS A 20 4.737 -1.323 -1.772 1.00 0.00 C ATOM 256 C CYS A 20 4.656 -1.748 -0.313 1.00 0.00 C ATOM 257 O CYS A 20 4.381 -2.902 0.006 1.00 0.00 O ATOM 258 CB CYS A 20 3.337 -1.230 -2.354 1.00 0.00 C ATOM 259 SG CYS A 20 3.301 -0.888 -4.142 1.00 0.00 S ATOM 0 H CYS A 20 5.057 -2.765 -3.265 1.00 0.00 H new ATOM 0 HA CYS A 20 5.210 -0.343 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.812 -2.166 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.789 -0.445 -1.833 1.00 0.00 H new ATOM 264 N SER A 21 4.890 -0.798 0.562 1.00 0.00 N ATOM 265 CA SER A 21 4.847 -1.039 1.990 1.00 0.00 C ATOM 266 C SER A 21 3.567 -0.464 2.580 1.00 0.00 C ATOM 267 O SER A 21 3.261 0.714 2.379 1.00 0.00 O ATOM 268 CB SER A 21 6.060 -0.397 2.660 1.00 0.00 C ATOM 269 OG SER A 21 7.233 -0.595 1.892 1.00 0.00 O ATOM 0 H SER A 21 5.116 0.164 0.307 1.00 0.00 H new ATOM 0 HA SER A 21 4.866 -2.114 2.168 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.884 0.671 2.791 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.197 -0.822 3.654 1.00 0.00 H new ATOM 0 HG SER A 21 7.994 -0.173 2.342 1.00 0.00 H new ATOM 275 N CYS A 22 2.832 -1.290 3.306 1.00 0.00 N ATOM 276 CA CYS A 22 1.590 -0.860 3.932 1.00 0.00 C ATOM 277 C CYS A 22 1.879 0.060 5.111 1.00 0.00 C ATOM 278 O CYS A 22 2.678 -0.277 5.986 1.00 0.00 O ATOM 279 CB CYS A 22 0.788 -2.077 4.402 1.00 0.00 C ATOM 280 SG CYS A 22 -0.696 -1.664 5.376 1.00 0.00 S ATOM 0 H CYS A 22 3.074 -2.266 3.478 1.00 0.00 H new ATOM 0 HA CYS A 22 1.003 -0.310 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.487 -2.658 3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.436 -2.716 5.002 1.00 0.00 H new ATOM 285 N LYS A 23 1.234 1.219 5.133 1.00 0.00 N ATOM 286 CA LYS A 23 1.427 2.177 6.215 1.00 0.00 C ATOM 287 C LYS A 23 0.237 3.120 6.298 1.00 0.00 C ATOM 288 O LYS A 23 -0.167 3.708 5.299 1.00 0.00 O ATOM 289 CB LYS A 23 2.738 2.951 6.030 1.00 0.00 C ATOM 290 CG LYS A 23 2.941 3.505 4.628 1.00 0.00 C ATOM 291 CD LYS A 23 4.377 3.952 4.408 1.00 0.00 C ATOM 292 CE LYS A 23 5.352 2.801 4.611 1.00 0.00 C ATOM 293 NZ LYS A 23 6.767 3.226 4.436 1.00 0.00 N ATOM 0 H LYS A 23 0.574 1.519 4.416 1.00 0.00 H new ATOM 0 HA LYS A 23 1.497 1.632 7.156 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.764 3.776 6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.573 2.294 6.273 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.679 2.743 3.893 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.268 4.347 4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.486 4.350 3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.618 4.761 5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.220 2.387 5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.123 2.004 3.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.395 2.410 4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.902 3.597 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.995 3.968 5.128 1.00 0.00 H new ATOM 307 N SER A 24 -0.335 3.232 7.494 1.00 0.00 N ATOM 308 CA SER A 24 -1.500 4.075 7.722 1.00 0.00 C ATOM 309 C SER A 24 -2.655 3.630 6.824 1.00 0.00 C ATOM 310 O SER A 24 -3.456 4.444 6.362 1.00 0.00 O ATOM 311 CB SER A 24 -1.143 5.539 7.473 1.00 0.00 C ATOM 312 OG SER A 24 -0.085 5.953 8.323 1.00 0.00 O ATOM 0 H SER A 24 -0.005 2.743 8.326 1.00 0.00 H new ATOM 0 HA SER A 24 -1.819 3.974 8.759 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.852 5.675 6.431 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.019 6.165 7.644 1.00 0.00 H new ATOM 0 HG SER A 24 0.129 6.893 8.146 1.00 0.00 H new ATOM 318 N LYS A 25 -2.712 2.314 6.589 1.00 0.00 N ATOM 319 CA LYS A 25 -3.733 1.684 5.749 1.00 0.00 C ATOM 320 C LYS A 25 -3.548 2.043 4.276 1.00 0.00 C ATOM 321 O LYS A 25 -4.457 1.865 3.467 1.00 0.00 O ATOM 322 CB LYS A 25 -5.144 2.060 6.211 1.00 0.00 C ATOM 323 CG LYS A 25 -5.478 1.575 7.614 1.00 0.00 C ATOM 324 CD LYS A 25 -6.872 2.011 8.037 1.00 0.00 C ATOM 325 CE LYS A 25 -7.000 3.526 8.063 1.00 0.00 C ATOM 326 NZ LYS A 25 -8.370 3.959 8.451 1.00 0.00 N ATOM 0 H LYS A 25 -2.043 1.651 6.981 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.611 0.606 5.855 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.251 3.144 6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.869 1.645 5.511 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.409 0.488 7.650 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.744 1.965 8.319 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.608 1.595 7.350 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.095 1.609 9.025 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.276 3.940 8.765 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.757 3.928 7.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.417 4.998 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.059 3.585 7.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.593 3.597 9.400 1.00 0.00 H new ATOM 340 N VAL A 26 -2.361 2.523 3.929 1.00 0.00 N ATOM 341 CA VAL A 26 -2.051 2.882 2.554 1.00 0.00 C ATOM 342 C VAL A 26 -0.672 2.354 2.174 1.00 0.00 C ATOM 343 O VAL A 26 0.304 2.567 2.884 1.00 0.00 O ATOM 344 CB VAL A 26 -2.054 4.410 2.332 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.961 4.735 0.847 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.280 5.067 2.943 1.00 0.00 C ATOM 0 H VAL A 26 -1.595 2.673 4.585 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.827 2.436 1.932 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.177 4.815 2.838 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.964 5.816 0.710 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.038 4.321 0.441 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.814 4.301 0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.244 6.142 2.765 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.180 4.654 2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.297 4.878 4.016 1.00 0.00 H new ATOM 356 N CYS A 27 -0.595 1.667 1.059 1.00 0.00 N ATOM 357 CA CYS A 27 0.667 1.121 0.590 1.00 0.00 C ATOM 358 C CYS A 27 1.432 2.147 -0.247 1.00 0.00 C ATOM 359 O CYS A 27 0.925 2.650 -1.249 1.00 0.00 O ATOM 360 CB CYS A 27 0.412 -0.157 -0.204 1.00 0.00 C ATOM 361 SG CYS A 27 -0.210 -1.519 0.829 1.00 0.00 S ATOM 0 H CYS A 27 -1.392 1.470 0.454 1.00 0.00 H new ATOM 0 HA CYS A 27 1.287 0.879 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.308 0.050 -0.995 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.337 -0.468 -0.689 1.00 0.00 H new ATOM 366 N TYR A 28 2.657 2.448 0.174 1.00 0.00 N ATOM 367 CA TYR A 28 3.509 3.402 -0.516 1.00 0.00 C ATOM 368 C TYR A 28 4.721 2.693 -1.089 1.00 0.00 C ATOM 369 O TYR A 28 5.166 1.679 -0.555 1.00 0.00 O ATOM 370 CB TYR A 28 4.015 4.493 0.427 1.00 0.00 C ATOM 371 CG TYR A 28 2.962 5.431 0.981 1.00 0.00 C ATOM 372 CD1 TYR A 28 1.888 4.975 1.727 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.072 6.790 0.769 1.00 0.00 C ATOM 374 CE1 TYR A 28 0.955 5.851 2.247 1.00 0.00 C ATOM 375 CE2 TYR A 28 2.144 7.677 1.279 1.00 0.00 C ATOM 376 CZ TYR A 28 1.087 7.201 2.020 1.00 0.00 C ATOM 377 OH TYR A 28 0.160 8.077 2.534 1.00 0.00 O ATOM 0 H TYR A 28 3.084 2.036 1.003 1.00 0.00 H new ATOM 0 HA TYR A 28 2.908 3.855 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.524 4.015 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.760 5.087 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.778 3.916 1.905 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.902 7.169 0.191 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.126 5.477 2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 28 2.247 8.737 1.097 1.00 0.00 H new ATOM 0 HH TYR A 28 0.401 8.993 2.282 1.00 0.00 H new ATOM 387 N ARG A 29 5.269 3.249 -2.143 1.00 0.00 N ATOM 388 CA ARG A 29 6.455 2.704 -2.776 1.00 0.00 C ATOM 389 C ARG A 29 7.391 3.847 -3.113 1.00 0.00 C ATOM 390 O ARG A 29 7.058 4.712 -3.923 1.00 0.00 O ATOM 391 CB ARG A 29 6.083 1.916 -4.029 1.00 0.00 C ATOM 392 CG ARG A 29 7.269 1.439 -4.850 1.00 0.00 C ATOM 393 CD ARG A 29 6.815 0.559 -6.007 1.00 0.00 C ATOM 394 NE ARG A 29 5.663 1.126 -6.720 1.00 0.00 N ATOM 395 CZ ARG A 29 5.696 2.245 -7.452 1.00 0.00 C ATOM 396 NH1 ARG A 29 6.841 2.897 -7.636 1.00 0.00 N ATOM 397 NH2 ARG A 29 4.580 2.704 -8.009 1.00 0.00 N ATOM 0 H ARG A 29 4.908 4.092 -2.589 1.00 0.00 H new ATOM 0 HA ARG A 29 6.953 2.015 -2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.489 1.050 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.448 2.539 -4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.818 2.298 -5.236 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.956 0.882 -4.213 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.642 0.425 -6.705 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.555 -0.429 -5.628 1.00 0.00 H new ATOM 0 HE ARG A 29 4.774 0.631 -6.652 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.702 2.544 -7.218 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.858 3.750 -8.196 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.701 2.203 -7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.602 3.557 -8.568 1.00 0.00 H new ATOM 411 N ASN A 30 8.542 3.858 -2.454 1.00 0.00 N ATOM 412 CA ASN A 30 9.536 4.911 -2.636 1.00 0.00 C ATOM 413 C ASN A 30 8.939 6.258 -2.221 1.00 0.00 C ATOM 414 O ASN A 30 9.233 7.297 -2.806 1.00 0.00 O ATOM 415 CB ASN A 30 10.027 4.958 -4.092 1.00 0.00 C ATOM 416 CG ASN A 30 11.308 5.757 -4.254 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.341 5.413 -3.685 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.248 6.829 -5.030 1.00 0.00 N ATOM 0 H ASN A 30 8.814 3.141 -1.781 1.00 0.00 H new ATOM 0 HA ASN A 30 10.397 4.694 -2.004 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.191 3.941 -4.449 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.250 5.395 -4.719 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.079 7.403 -5.173 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.370 7.081 -5.485 1.00 0.00 H new