USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 hydrogens (7 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 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 165:sc= -0.357 (180deg=-0.796) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0043 X(o=-0.0043,f=-0.019) USER MOD Single : A 15 ASN : amide:sc= -3.96! C(o=-4!,f=-8.5!) USER MOD Single : A 16 HYP OD1 : rot 50:sc= 0.468 USER MOD Single : A 17 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.685 5.206 -4.699 1.00 5.52 N ATOM 2 CA ILE A 1 4.410 3.903 -4.055 1.00 4.76 C ATOM 3 C ILE A 1 5.581 3.468 -3.184 1.00 4.28 C ATOM 4 O ILE A 1 6.558 4.202 -3.023 1.00 4.66 O ATOM 5 CB ILE A 1 4.094 2.796 -5.096 1.00 4.92 C ATOM 6 CG1 ILE A 1 5.054 2.849 -6.296 1.00 5.29 C ATOM 7 CG2 ILE A 1 2.651 2.902 -5.565 1.00 5.46 C ATOM 8 CD1 ILE A 1 6.434 2.289 -6.017 1.00 5.64 C ATOM 0 H1 ILE A 1 4.005 5.362 -5.471 1.00 5.52 H new ATOM 0 H2 ILE A 1 4.592 5.967 -3.996 1.00 5.52 H new ATOM 0 H3 ILE A 1 5.651 5.206 -5.083 1.00 5.52 H new ATOM 0 HA ILE A 1 3.529 4.041 -3.429 1.00 4.76 H new ATOM 0 HB ILE A 1 4.236 1.834 -4.604 1.00 4.92 H new ATOM 0 HG12 ILE A 1 4.611 2.296 -7.125 1.00 5.29 H new ATOM 0 HG13 ILE A 1 5.154 3.885 -6.621 1.00 5.29 H new ATOM 0 HG21 ILE A 1 2.447 2.118 -6.294 1.00 5.46 H new ATOM 0 HG22 ILE A 1 1.982 2.787 -4.712 1.00 5.46 H new ATOM 0 HG23 ILE A 1 2.489 3.877 -6.025 1.00 5.46 H new ATOM 0 HD11 ILE A 1 7.046 2.365 -6.916 1.00 5.64 H new ATOM 0 HD12 ILE A 1 6.900 2.856 -5.211 1.00 5.64 H new ATOM 0 HD13 ILE A 1 6.350 1.243 -5.723 1.00 5.64 H new ATOM 22 N ARG A 2 5.473 2.276 -2.625 1.00 3.61 N ATOM 23 CA ARG A 2 6.505 1.722 -1.776 1.00 3.19 C ATOM 24 C ARG A 2 6.581 0.225 -2.022 1.00 2.62 C ATOM 25 O ARG A 2 5.565 -0.399 -2.321 1.00 2.55 O ATOM 26 CB ARG A 2 6.167 2.002 -0.306 1.00 2.96 C ATOM 27 CG ARG A 2 7.312 1.760 0.662 1.00 3.63 C ATOM 28 CD ARG A 2 8.446 2.746 0.440 1.00 4.28 C ATOM 29 NE ARG A 2 9.479 2.630 1.464 1.00 4.45 N ATOM 30 CZ ARG A 2 10.378 3.581 1.722 1.00 5.13 C ATOM 31 NH1 ARG A 2 10.396 4.694 0.997 1.00 5.70 N ATOM 32 NH2 ARG A 2 11.260 3.417 2.699 1.00 5.55 N ATOM 0 H ARG A 2 4.665 1.666 -2.749 1.00 3.61 H new ATOM 0 HA ARG A 2 7.468 2.180 -2.004 1.00 3.19 H new ATOM 0 HB2 ARG A 2 5.842 3.038 -0.212 1.00 2.96 H new ATOM 0 HB3 ARG A 2 5.324 1.376 -0.015 1.00 2.96 H new ATOM 0 HG2 ARG A 2 6.949 1.846 1.686 1.00 3.63 H new ATOM 0 HG3 ARG A 2 7.684 0.743 0.540 1.00 3.63 H new ATOM 0 HD2 ARG A 2 8.888 2.575 -0.542 1.00 4.28 H new ATOM 0 HD3 ARG A 2 8.049 3.761 0.439 1.00 4.28 H new ATOM 0 HE ARG A 2 9.516 1.772 2.014 1.00 4.45 H new ATOM 0 HH11 ARG A 2 9.722 4.822 0.242 1.00 5.70 H new ATOM 0 HH12 ARG A 2 11.084 5.421 1.195 1.00 5.70 H new ATOM 0 HH21 ARG A 2 11.252 2.562 3.255 1.00 5.55 H new ATOM 0 HH22 ARG A 2 11.946 4.146 2.894 1.00 5.55 H new ATOM 46 N ASP A 3 7.768 -0.358 -1.900 1.00 2.41 N ATOM 47 CA ASP A 3 7.922 -1.799 -2.102 1.00 1.97 C ATOM 48 C ASP A 3 7.580 -2.532 -0.818 1.00 1.47 C ATOM 49 O ASP A 3 7.774 -3.734 -0.664 1.00 1.52 O ATOM 50 CB ASP A 3 9.335 -2.142 -2.579 1.00 2.23 C ATOM 51 CG ASP A 3 9.456 -3.575 -3.053 1.00 2.54 C ATOM 52 OD1 ASP A 3 8.839 -3.918 -4.087 1.00 2.56 O ATOM 53 OD2 ASP A 3 10.173 -4.364 -2.400 1.00 2.93 O ATOM 0 H ASP A 3 8.630 0.135 -1.665 1.00 2.41 H new ATOM 0 HA ASP A 3 7.234 -2.122 -2.883 1.00 1.97 H new ATOM 0 HB2 ASP A 3 9.614 -1.470 -3.390 1.00 2.23 H new ATOM 0 HB3 ASP A 3 10.041 -1.971 -1.766 1.00 2.23 H new ATOM 58 N GLU A 4 7.054 -1.752 0.086 1.00 1.25 N ATOM 59 CA GLU A 4 6.519 -2.211 1.347 1.00 0.88 C ATOM 60 C GLU A 4 5.025 -1.947 1.352 1.00 0.63 C ATOM 61 O GLU A 4 4.404 -1.764 2.394 1.00 0.55 O ATOM 62 CB GLU A 4 7.166 -1.448 2.481 1.00 1.18 C ATOM 63 CG GLU A 4 8.661 -1.674 2.605 1.00 1.47 C ATOM 64 CD GLU A 4 9.317 -0.658 3.513 1.00 2.33 C ATOM 65 OE1 GLU A 4 9.424 -0.927 4.730 1.00 2.66 O ATOM 66 OE2 GLU A 4 9.737 0.406 3.023 1.00 3.19 O ATOM 0 H GLU A 4 6.982 -0.742 -0.036 1.00 1.25 H new ATOM 0 HA GLU A 4 6.718 -3.275 1.475 1.00 0.88 H new ATOM 0 HB2 GLU A 4 6.981 -0.383 2.341 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.687 -1.734 3.417 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.845 -2.677 2.991 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.118 -1.624 1.617 1.00 1.47 H new ATOM 73 N CYS A 5 4.487 -1.910 0.154 1.00 0.67 N ATOM 74 CA CYS A 5 3.154 -1.386 -0.124 1.00 0.59 C ATOM 75 C CYS A 5 2.067 -2.007 0.751 1.00 0.48 C ATOM 76 O CYS A 5 1.168 -1.305 1.213 1.00 0.51 O ATOM 77 CB CYS A 5 2.813 -1.598 -1.600 1.00 0.74 C ATOM 78 SG CYS A 5 1.368 -0.651 -2.173 1.00 1.22 S ATOM 0 H CYS A 5 4.969 -2.249 -0.678 1.00 0.67 H new ATOM 0 HA CYS A 5 3.179 -0.322 0.113 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.677 -1.323 -2.205 1.00 0.74 H new ATOM 0 HB3 CYS A 5 2.630 -2.659 -1.771 1.00 0.74 H new ATOM 83 N CYS A 6 2.160 -3.302 1.004 1.00 0.47 N ATOM 84 CA CYS A 6 1.095 -4.003 1.709 1.00 0.51 C ATOM 85 C CYS A 6 1.206 -3.752 3.209 1.00 0.37 C ATOM 86 O CYS A 6 0.232 -3.878 3.952 1.00 0.47 O ATOM 87 CB CYS A 6 1.137 -5.500 1.403 1.00 0.67 C ATOM 88 SG CYS A 6 -0.472 -6.332 1.606 1.00 0.93 S ATOM 0 H CYS A 6 2.952 -3.886 0.736 1.00 0.47 H new ATOM 0 HA CYS A 6 0.136 -3.618 1.363 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.484 -5.644 0.380 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.868 -5.976 2.057 1.00 0.67 H new ATOM 93 N SER A 7 2.398 -3.379 3.644 1.00 0.26 N ATOM 94 CA SER A 7 2.616 -2.957 5.014 1.00 0.30 C ATOM 95 C SER A 7 2.316 -1.485 5.179 1.00 0.25 C ATOM 96 O SER A 7 1.730 -1.062 6.172 1.00 0.36 O ATOM 97 CB SER A 7 4.061 -3.185 5.423 1.00 0.42 C ATOM 98 OG SER A 7 4.264 -4.497 5.926 1.00 1.13 O ATOM 0 H SER A 7 3.235 -3.361 3.061 1.00 0.26 H new ATOM 0 HA SER A 7 1.948 -3.547 5.642 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.712 -3.020 4.565 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.343 -2.456 6.183 1.00 0.42 H new ATOM 0 HG SER A 7 5.204 -4.609 6.178 1.00 1.13 H new ATOM 104 N ASN A 8 2.711 -0.713 4.186 1.00 0.17 N ATOM 105 CA ASN A 8 2.764 0.726 4.327 1.00 0.19 C ATOM 106 C ASN A 8 1.378 1.350 4.198 1.00 0.15 C ATOM 107 O ASN A 8 0.760 1.285 3.135 1.00 0.13 O ATOM 108 CB ASN A 8 3.701 1.323 3.277 1.00 0.28 C ATOM 109 CG ASN A 8 3.783 2.837 3.350 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.598 3.433 4.408 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.057 3.471 2.221 1.00 1.48 N ATOM 0 H ASN A 8 3.000 -1.060 3.272 1.00 0.17 H new ATOM 0 HA ASN A 8 3.145 0.950 5.323 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.699 0.904 3.407 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.359 1.030 2.284 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.121 4.489 2.210 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.205 2.942 1.362 1.00 1.48 H new ATOM 118 N PRO A 9 0.883 1.971 5.282 1.00 0.21 N ATOM 119 CA PRO A 9 -0.428 2.628 5.318 1.00 0.25 C ATOM 120 C PRO A 9 -0.591 3.673 4.223 1.00 0.22 C ATOM 121 O PRO A 9 -1.694 3.918 3.743 1.00 0.26 O ATOM 122 CB PRO A 9 -0.423 3.302 6.688 1.00 0.36 C ATOM 123 CG PRO A 9 0.457 2.464 7.508 1.00 0.76 C ATOM 124 CD PRO A 9 1.563 2.080 6.584 1.00 0.32 C ATOM 0 HA PRO A 9 -1.245 1.924 5.159 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.051 4.325 6.625 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.427 3.353 7.109 1.00 0.36 H new ATOM 0 HG2 PRO A 9 0.833 3.009 8.374 1.00 0.76 H new ATOM 0 HG3 PRO A 9 -0.068 1.587 7.887 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.353 2.831 6.565 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.026 1.138 6.878 1.00 0.32 H new ATOM 132 N ALA A 10 0.517 4.283 3.832 1.00 0.23 N ATOM 133 CA ALA A 10 0.502 5.301 2.788 1.00 0.28 C ATOM 134 C ALA A 10 0.286 4.681 1.407 1.00 0.20 C ATOM 135 O ALA A 10 -0.170 5.354 0.481 1.00 0.22 O ATOM 136 CB ALA A 10 1.795 6.101 2.811 1.00 0.41 C ATOM 0 H ALA A 10 1.440 4.092 4.221 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.334 5.972 2.988 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.769 6.857 2.026 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.905 6.588 3.780 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.639 5.433 2.643 1.00 0.41 H new ATOM 142 N CYS A 11 0.595 3.396 1.272 1.00 0.16 N ATOM 143 CA CYS A 11 0.477 2.735 -0.009 1.00 0.19 C ATOM 144 C CYS A 11 -0.897 2.170 -0.012 1.00 0.16 C ATOM 145 O CYS A 11 -1.673 2.290 -0.955 1.00 0.21 O ATOM 146 CB CYS A 11 1.534 1.645 -0.178 1.00 0.27 C ATOM 147 SG CYS A 11 1.936 1.278 -1.919 1.00 0.58 S ATOM 0 H CYS A 11 0.926 2.801 2.031 1.00 0.16 H new ATOM 0 HA CYS A 11 0.640 3.420 -0.841 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.444 1.950 0.339 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.183 0.733 0.305 1.00 0.27 H new ATOM 152 N ARG A 12 -1.177 1.601 1.136 1.00 0.16 N ATOM 153 CA ARG A 12 -2.462 1.107 1.486 1.00 0.20 C ATOM 154 C ARG A 12 -3.562 2.160 1.333 1.00 0.16 C ATOM 155 O ARG A 12 -4.737 1.824 1.175 1.00 0.16 O ATOM 156 CB ARG A 12 -2.366 0.594 2.902 1.00 0.26 C ATOM 157 CG ARG A 12 -1.991 -0.873 2.961 1.00 0.41 C ATOM 158 CD ARG A 12 -1.087 -1.181 4.136 1.00 0.64 C ATOM 159 NE ARG A 12 -1.717 -0.901 5.424 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.541 -1.648 6.517 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.815 -2.761 6.460 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.111 -1.291 7.662 1.00 3.00 N ATOM 0 H ARG A 12 -0.481 1.471 1.871 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.749 0.306 0.805 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.625 1.178 3.448 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.322 0.742 3.405 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.896 -1.476 3.032 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.491 -1.157 2.035 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.796 -2.231 4.099 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.173 -0.594 4.049 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.327 -0.087 5.493 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.389 -3.048 5.578 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.684 -3.328 7.298 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.682 -0.447 7.706 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.977 -1.861 8.498 1.00 3.00 H new ATOM 176 N TYR A 13 -3.172 3.430 1.353 1.00 0.18 N ATOM 177 CA TYR A 13 -4.089 4.523 1.103 1.00 0.22 C ATOM 178 C TYR A 13 -4.757 4.366 -0.266 1.00 0.23 C ATOM 179 O TYR A 13 -5.929 4.697 -0.440 1.00 0.31 O ATOM 180 CB TYR A 13 -3.322 5.839 1.194 1.00 0.29 C ATOM 181 CG TYR A 13 -4.058 7.024 0.658 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.069 7.636 1.371 1.00 0.69 C ATOM 183 CD2 TYR A 13 -3.719 7.532 -0.572 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.730 8.734 0.861 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.366 8.623 -1.094 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.373 9.225 -0.376 1.00 0.89 C ATOM 187 OH TYR A 13 -6.026 10.322 -0.896 1.00 1.11 O ATOM 0 H TYR A 13 -2.214 3.724 1.543 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.881 4.517 1.852 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.069 6.026 2.238 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.382 5.735 0.652 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.346 7.250 2.341 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -2.928 7.064 -1.139 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.521 9.205 1.426 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.086 9.007 -2.064 1.00 0.75 H new ATOM 0 HH TYR A 13 -5.652 10.539 -1.775 1.00 1.11 H new ATOM 197 N ASN A 14 -4.006 3.845 -1.230 1.00 0.24 N ATOM 198 CA ASN A 14 -4.536 3.589 -2.563 1.00 0.34 C ATOM 199 C ASN A 14 -4.572 2.089 -2.792 1.00 0.32 C ATOM 200 O ASN A 14 -4.735 1.609 -3.915 1.00 0.46 O ATOM 201 CB ASN A 14 -3.687 4.279 -3.641 1.00 0.48 C ATOM 202 CG ASN A 14 -2.234 3.832 -3.637 1.00 1.36 C ATOM 203 OD1 ASN A 14 -1.870 2.846 -4.278 1.00 2.20 O ATOM 204 ND2 ASN A 14 -1.387 4.576 -2.943 1.00 2.15 N ATOM 0 H ASN A 14 -3.025 3.591 -1.112 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.544 3.999 -2.633 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.120 4.076 -4.620 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.729 5.358 -3.492 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -0.395 4.339 -2.927 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -1.726 5.386 -2.424 1.00 2.15 H new ATOM 211 N ASN A 15 -4.427 1.363 -1.697 1.00 0.21 N ATOM 212 CA ASN A 15 -4.246 -0.076 -1.730 1.00 0.29 C ATOM 213 C ASN A 15 -4.883 -0.730 -0.499 1.00 0.28 C ATOM 214 O ASN A 15 -4.227 -1.100 0.474 1.00 0.47 O ATOM 215 CB ASN A 15 -2.747 -0.324 -1.832 1.00 0.39 C ATOM 216 CG ASN A 15 -2.241 -1.629 -1.236 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.903 -2.671 -1.285 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.058 -1.567 -0.656 1.00 1.75 N ATOM 0 H ASN A 15 -4.432 1.758 -0.757 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.746 -0.530 -2.586 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.466 -0.296 -2.885 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.229 0.500 -1.342 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.657 -2.400 -0.226 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.544 -0.686 -0.638 1.00 1.75 H new HETATM 225 N HYP A 16 -6.203 -0.798 -0.503 1.00 0.19 N HETATM 226 CA HYP A 16 -6.983 -1.471 0.543 1.00 0.28 C HETATM 227 C HYP A 16 -7.332 -2.892 0.140 1.00 0.34 C HETATM 228 O HYP A 16 -7.892 -3.674 0.911 1.00 0.46 O HETATM 229 CB HYP A 16 -8.191 -0.549 0.563 1.00 0.30 C HETATM 230 CG HYP A 16 -8.037 0.514 -0.516 1.00 0.23 C HETATM 231 CD HYP A 16 -7.091 -0.123 -1.464 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.373 1.668 -0.003 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.564 0.604 -2.082 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.583 -0.821 -2.142 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.999 0.820 -0.928 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.555 1.395 0.462 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -9.102 -1.123 0.396 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -8.286 -0.078 1.541 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.490 -1.600 1.507 1.00 0.28 H new ATOM 240 N HIS A 17 -6.972 -3.190 -1.088 1.00 0.31 N ATOM 241 CA HIS A 17 -7.123 -4.516 -1.674 1.00 0.40 C ATOM 242 C HIS A 17 -6.297 -4.585 -2.960 1.00 0.42 C ATOM 243 O HIS A 17 -6.730 -5.119 -3.980 1.00 0.63 O ATOM 244 CB HIS A 17 -8.602 -4.825 -1.948 1.00 0.64 C ATOM 245 CG HIS A 17 -8.858 -6.242 -2.370 1.00 1.31 C ATOM 246 ND1 HIS A 17 -9.467 -6.573 -3.560 1.00 1.98 N ATOM 247 CD2 HIS A 17 -8.586 -7.415 -1.751 1.00 2.33 C ATOM 248 CE1 HIS A 17 -9.557 -7.885 -3.656 1.00 2.86 C ATOM 249 NE2 HIS A 17 -9.029 -8.420 -2.573 1.00 3.07 N ATOM 0 H HIS A 17 -6.558 -2.509 -1.725 1.00 0.31 H new ATOM 0 HA HIS A 17 -6.760 -5.269 -0.974 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.180 -4.614 -1.048 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.966 -4.153 -2.725 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -8.109 -7.537 -0.790 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -9.990 -8.429 -4.482 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -8.961 -9.419 -2.378 1.00 3.07 H new ATOM 258 N VAL A 18 -5.097 -4.024 -2.896 1.00 0.43 N ATOM 259 CA VAL A 18 -4.213 -3.956 -4.044 1.00 0.70 C ATOM 260 C VAL A 18 -3.142 -5.037 -3.949 1.00 0.93 C ATOM 261 O VAL A 18 -2.600 -5.496 -4.958 1.00 1.22 O ATOM 262 CB VAL A 18 -3.596 -2.539 -4.135 1.00 0.80 C ATOM 263 CG1 VAL A 18 -2.112 -2.562 -4.458 1.00 1.27 C ATOM 264 CG2 VAL A 18 -4.345 -1.692 -5.147 1.00 1.17 C ATOM 0 H VAL A 18 -4.713 -3.606 -2.049 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.778 -4.139 -4.958 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.698 -2.091 -3.147 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.735 -1.541 -4.509 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.579 -3.107 -3.679 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.956 -3.055 -5.418 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -3.895 -0.700 -5.195 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -4.290 -2.164 -6.128 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -5.389 -1.603 -4.845 1.00 1.17 H new ATOM 274 N CYS A 19 -2.870 -5.454 -2.726 1.00 0.95 N ATOM 275 CA CYS A 19 -1.925 -6.527 -2.473 1.00 1.29 C ATOM 276 C CYS A 19 -2.673 -7.792 -2.064 1.00 1.66 C ATOM 277 O CYS A 19 -3.035 -8.581 -2.960 1.00 2.01 O ATOM 278 CB CYS A 19 -0.904 -6.116 -1.402 1.00 1.41 C ATOM 279 SG CYS A 19 -1.628 -5.496 0.157 1.00 1.55 S ATOM 280 OXT CYS A 19 -2.929 -7.983 -0.856 1.00 2.28 O ATOM 0 H CYS A 19 -3.294 -5.062 -1.885 1.00 0.95 H new ATOM 0 HA CYS A 19 -1.373 -6.733 -3.390 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -0.272 -6.975 -1.175 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -0.256 -5.344 -1.817 1.00 1.41 H new TER 285 CYS A 19