USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 137 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+ -160:sc= -1.13 (180deg=-2.12!) USER MOD Single : A 7 SER OG : rot -34:sc= 0.14 USER MOD Single : A 8 ASN : amide:sc= 0.519 K(o=0.52,f=-0.11) USER MOD Single : A 14 ASN : amide:sc=-0.00123 X(o=-0.0012,f=-0.44) USER MOD Single : A 15 ASN :FLIP amide:sc=-0.00333 F(o=-1.9!,f=-0.0033) USER MOD Single : A 16 HYP OD1 : rot 106:sc= 0.0443 USER MOD Single : A 17 HIS : no HD1:sc= -0.282 X(o=-0.28,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.838 -2.112 -5.826 1.00 5.13 N ATOM 2 CA ILE A 1 -7.369 -2.722 -4.562 1.00 4.66 C ATOM 3 C ILE A 1 -7.962 -1.970 -3.378 1.00 3.80 C ATOM 4 O ILE A 1 -7.916 -0.740 -3.334 1.00 3.95 O ATOM 5 CB ILE A 1 -5.822 -2.709 -4.447 1.00 5.34 C ATOM 6 CG1 ILE A 1 -5.169 -3.455 -5.617 1.00 5.94 C ATOM 7 CG2 ILE A 1 -5.381 -3.326 -3.127 1.00 5.84 C ATOM 8 CD1 ILE A 1 -4.950 -2.603 -6.850 1.00 6.78 C ATOM 0 H1 ILE A 1 -7.727 -2.794 -6.603 1.00 5.13 H new ATOM 0 H2 ILE A 1 -8.841 -1.852 -5.735 1.00 5.13 H new ATOM 0 H3 ILE A 1 -7.276 -1.261 -6.030 1.00 5.13 H new ATOM 0 HA ILE A 1 -7.699 -3.761 -4.559 1.00 4.66 H new ATOM 0 HB ILE A 1 -5.497 -1.669 -4.482 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -4.209 -3.854 -5.289 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -5.794 -4.307 -5.884 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -4.293 -3.309 -3.063 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -5.802 -2.755 -2.300 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -5.731 -4.357 -3.072 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -4.485 -3.205 -7.630 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -5.908 -2.225 -7.206 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -4.299 -1.765 -6.602 1.00 6.78 H new ATOM 22 N ARG A 2 -8.526 -2.705 -2.426 1.00 3.36 N ATOM 23 CA ARG A 2 -9.132 -2.104 -1.249 1.00 2.87 C ATOM 24 C ARG A 2 -8.074 -1.789 -0.199 1.00 2.12 C ATOM 25 O ARG A 2 -8.098 -2.323 0.912 1.00 2.54 O ATOM 26 CB ARG A 2 -10.199 -3.025 -0.659 1.00 3.67 C ATOM 27 CG ARG A 2 -11.339 -3.325 -1.615 1.00 4.38 C ATOM 28 CD ARG A 2 -12.412 -4.161 -0.947 1.00 5.27 C ATOM 29 NE ARG A 2 -13.507 -4.476 -1.857 1.00 5.85 N ATOM 30 CZ ARG A 2 -14.750 -4.728 -1.459 1.00 6.71 C ATOM 31 NH1 ARG A 2 -15.059 -4.682 -0.167 1.00 7.08 N ATOM 32 NH2 ARG A 2 -15.685 -5.024 -2.352 1.00 7.47 N ATOM 0 H ARG A 2 -8.575 -3.724 -2.449 1.00 3.36 H new ATOM 0 HA ARG A 2 -9.607 -1.172 -1.555 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -9.732 -3.963 -0.358 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -10.604 -2.567 0.243 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -11.772 -2.391 -1.972 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -10.955 -3.852 -2.488 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -11.972 -5.087 -0.576 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -12.803 -3.625 -0.082 1.00 5.27 H new ATOM 0 HE ARG A 2 -13.308 -4.505 -2.857 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -14.342 -4.453 0.521 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -16.013 -4.876 0.136 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -15.450 -5.058 -3.344 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -16.639 -5.217 -2.047 1.00 7.47 H new ATOM 46 N ASP A 3 -7.151 -0.918 -0.562 1.00 1.60 N ATOM 47 CA ASP A 3 -6.069 -0.523 0.319 1.00 1.40 C ATOM 48 C ASP A 3 -5.663 0.911 0.025 1.00 0.92 C ATOM 49 O ASP A 3 -5.338 1.254 -1.112 1.00 1.08 O ATOM 50 CB ASP A 3 -4.866 -1.452 0.150 1.00 2.20 C ATOM 51 CG ASP A 3 -3.677 -0.998 0.969 1.00 3.14 C ATOM 52 OD1 ASP A 3 -3.584 -1.389 2.146 1.00 3.82 O ATOM 53 OD2 ASP A 3 -2.814 -0.268 0.426 1.00 3.65 O ATOM 0 H ASP A 3 -7.131 -0.465 -1.476 1.00 1.60 H new ATOM 0 HA ASP A 3 -6.417 -0.596 1.349 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -5.145 -2.463 0.446 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -4.586 -1.494 -0.903 1.00 2.20 H new ATOM 58 N GLU A 4 -5.704 1.747 1.045 1.00 0.75 N ATOM 59 CA GLU A 4 -5.370 3.155 0.895 1.00 0.68 C ATOM 60 C GLU A 4 -3.863 3.369 0.978 1.00 0.52 C ATOM 61 O GLU A 4 -3.341 4.374 0.496 1.00 0.55 O ATOM 62 CB GLU A 4 -6.079 3.981 1.964 1.00 1.18 C ATOM 63 CG GLU A 4 -7.588 3.819 1.937 1.00 1.84 C ATOM 64 CD GLU A 4 -8.279 4.654 2.988 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.778 5.746 2.651 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.319 4.227 4.157 1.00 2.94 O ATOM 0 H GLU A 4 -5.967 1.476 1.993 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.707 3.483 -0.088 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.706 3.691 2.946 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.830 5.033 1.827 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.962 4.098 0.952 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -7.840 2.769 2.088 1.00 1.84 H new ATOM 73 N CYS A 5 -3.166 2.403 1.566 1.00 0.49 N ATOM 74 CA CYS A 5 -1.714 2.461 1.688 1.00 0.48 C ATOM 75 C CYS A 5 -1.053 2.452 0.311 1.00 0.36 C ATOM 76 O CYS A 5 0.112 2.809 0.167 1.00 0.39 O ATOM 77 CB CYS A 5 -1.204 1.290 2.527 1.00 0.63 C ATOM 78 SG CYS A 5 -0.657 1.749 4.205 1.00 1.15 S ATOM 0 H CYS A 5 -3.587 1.565 1.968 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.451 3.393 2.189 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.995 0.544 2.607 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.373 0.818 2.003 1.00 0.63 H new ATOM 83 N CYS A 6 -1.810 2.036 -0.689 1.00 0.32 N ATOM 84 CA CYS A 6 -1.375 2.077 -2.078 1.00 0.36 C ATOM 85 C CYS A 6 -1.052 3.504 -2.517 1.00 0.27 C ATOM 86 O CYS A 6 -0.117 3.730 -3.289 1.00 0.38 O ATOM 87 CB CYS A 6 -2.482 1.505 -2.959 1.00 0.47 C ATOM 88 SG CYS A 6 -2.114 1.508 -4.746 1.00 1.33 S ATOM 0 H CYS A 6 -2.749 1.658 -0.562 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.466 1.483 -2.178 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.684 0.481 -2.645 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -3.394 2.076 -2.789 1.00 0.47 H new ATOM 93 N SER A 7 -1.823 4.466 -2.021 1.00 0.20 N ATOM 94 CA SER A 7 -1.608 5.868 -2.350 1.00 0.28 C ATOM 95 C SER A 7 -0.540 6.456 -1.433 1.00 0.27 C ATOM 96 O SER A 7 -0.086 7.584 -1.618 1.00 0.47 O ATOM 97 CB SER A 7 -2.922 6.648 -2.220 1.00 0.39 C ATOM 98 OG SER A 7 -2.775 7.993 -2.641 1.00 1.24 O ATOM 0 H SER A 7 -2.605 4.298 -1.388 1.00 0.20 H new ATOM 0 HA SER A 7 -1.264 5.946 -3.381 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.694 6.162 -2.816 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.258 6.625 -1.183 1.00 0.39 H new ATOM 0 HG SER A 7 -1.874 8.309 -2.419 1.00 1.24 H new ATOM 104 N ASN A 8 -0.131 5.664 -0.459 1.00 0.16 N ATOM 105 CA ASN A 8 0.871 6.076 0.510 1.00 0.16 C ATOM 106 C ASN A 8 2.219 5.513 0.134 1.00 0.14 C ATOM 107 O ASN A 8 2.437 4.305 0.228 1.00 0.18 O ATOM 108 CB ASN A 8 0.498 5.573 1.893 1.00 0.19 C ATOM 109 CG ASN A 8 -0.666 6.333 2.493 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.471 7.280 3.254 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.882 5.947 2.136 1.00 0.32 N ATOM 0 H ASN A 8 -0.483 4.717 -0.316 1.00 0.16 H new ATOM 0 HA ASN A 8 0.917 7.165 0.515 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.245 4.514 1.835 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.362 5.659 2.552 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.700 6.440 2.495 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.001 5.156 1.502 1.00 0.32 H new ATOM 118 N PRO A 9 3.157 6.365 -0.268 1.00 0.18 N ATOM 119 CA PRO A 9 4.461 5.908 -0.723 1.00 0.22 C ATOM 120 C PRO A 9 5.261 5.234 0.386 1.00 0.22 C ATOM 121 O PRO A 9 6.238 4.550 0.125 1.00 0.34 O ATOM 122 CB PRO A 9 5.147 7.189 -1.201 1.00 0.30 C ATOM 123 CG PRO A 9 4.459 8.284 -0.466 1.00 0.67 C ATOM 124 CD PRO A 9 3.036 7.833 -0.316 1.00 0.29 C ATOM 0 HA PRO A 9 4.379 5.149 -1.501 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.214 7.173 -0.979 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.047 7.313 -2.279 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.921 8.455 0.506 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.517 9.223 -1.016 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.580 8.230 0.591 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.419 8.160 -1.153 1.00 0.29 H new ATOM 132 N VAL A 10 4.822 5.398 1.622 1.00 0.18 N ATOM 133 CA VAL A 10 5.505 4.778 2.745 1.00 0.25 C ATOM 134 C VAL A 10 5.182 3.287 2.795 1.00 0.25 C ATOM 135 O VAL A 10 6.058 2.446 2.990 1.00 0.34 O ATOM 136 CB VAL A 10 5.126 5.467 4.077 1.00 0.40 C ATOM 137 CG1 VAL A 10 3.680 5.205 4.471 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.073 5.053 5.190 1.00 1.26 C ATOM 0 H VAL A 10 4.002 5.951 1.873 1.00 0.18 H new ATOM 0 HA VAL A 10 6.579 4.899 2.605 1.00 0.25 H new ATOM 0 HB VAL A 10 5.225 6.541 3.919 1.00 0.40 H new ATOM 0 HG11 VAL A 10 3.462 5.709 5.412 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.017 5.585 3.694 1.00 1.22 H new ATOM 0 HG13 VAL A 10 3.524 4.133 4.589 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.786 5.551 6.116 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.022 3.973 5.328 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.091 5.338 4.926 1.00 1.26 H new ATOM 148 N CYS A 11 3.919 2.980 2.573 1.00 0.25 N ATOM 149 CA CYS A 11 3.436 1.616 2.612 1.00 0.33 C ATOM 150 C CYS A 11 3.971 0.802 1.435 1.00 0.31 C ATOM 151 O CYS A 11 4.557 -0.260 1.625 1.00 0.39 O ATOM 152 CB CYS A 11 1.912 1.614 2.595 1.00 0.46 C ATOM 153 SG CYS A 11 1.144 2.634 3.897 1.00 1.29 S ATOM 0 H CYS A 11 3.199 3.671 2.360 1.00 0.25 H new ATOM 0 HA CYS A 11 3.795 1.152 3.531 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.571 1.970 1.623 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.561 0.587 2.700 1.00 0.46 H new ATOM 158 N ARG A 12 3.787 1.315 0.221 1.00 0.31 N ATOM 159 CA ARG A 12 4.163 0.582 -0.991 1.00 0.38 C ATOM 160 C ARG A 12 5.661 0.353 -1.104 1.00 0.34 C ATOM 161 O ARG A 12 6.111 -0.543 -1.817 1.00 0.45 O ATOM 162 CB ARG A 12 3.624 1.270 -2.240 1.00 0.45 C ATOM 163 CG ARG A 12 3.717 2.769 -2.178 1.00 0.43 C ATOM 164 CD ARG A 12 3.045 3.418 -3.371 1.00 0.42 C ATOM 165 NE ARG A 12 3.584 2.928 -4.635 1.00 1.07 N ATOM 166 CZ ARG A 12 2.858 2.743 -5.734 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.559 3.022 -5.734 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.433 2.284 -6.837 1.00 2.15 N ATOM 0 H ARG A 12 3.380 2.234 0.048 1.00 0.31 H new ATOM 0 HA ARG A 12 3.701 -0.402 -0.909 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.176 0.914 -3.110 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.582 0.983 -2.384 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.252 3.126 -1.259 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.765 3.068 -2.142 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.973 3.223 -3.334 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.174 4.499 -3.316 1.00 0.42 H new ATOM 0 HE ARG A 12 4.580 2.714 -4.679 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.114 3.380 -4.889 1.00 1.25 H new ATOM 0 HH12 ARG A 12 1.007 2.878 -6.579 1.00 1.25 H new ATOM 0 HH21 ARG A 12 4.431 2.073 -6.842 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.877 2.142 -7.680 1.00 2.15 H new ATOM 182 N VAL A 13 6.428 1.155 -0.405 1.00 0.26 N ATOM 183 CA VAL A 13 7.865 1.047 -0.439 1.00 0.30 C ATOM 184 C VAL A 13 8.388 0.074 0.611 1.00 0.24 C ATOM 185 O VAL A 13 9.317 -0.692 0.359 1.00 0.40 O ATOM 186 CB VAL A 13 8.461 2.440 -0.277 1.00 0.41 C ATOM 187 CG1 VAL A 13 9.935 2.389 0.063 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.200 3.200 -1.563 1.00 1.52 C ATOM 0 H VAL A 13 6.075 1.897 0.200 1.00 0.26 H new ATOM 0 HA VAL A 13 8.173 0.635 -1.400 1.00 0.30 H new ATOM 0 HB VAL A 13 7.989 2.953 0.561 1.00 0.41 H new ATOM 0 HG11 VAL A 13 10.319 3.403 0.169 1.00 1.45 H new ATOM 0 HG12 VAL A 13 10.074 1.848 0.999 1.00 1.45 H new ATOM 0 HG13 VAL A 13 10.475 1.878 -0.734 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.614 4.205 -1.482 1.00 1.52 H new ATOM 0 HG22 VAL A 13 8.672 2.679 -2.396 1.00 1.52 H new ATOM 0 HG23 VAL A 13 7.126 3.264 -1.736 1.00 1.52 H new ATOM 198 N ASN A 14 7.775 0.089 1.780 1.00 0.21 N ATOM 199 CA ASN A 14 8.162 -0.820 2.848 1.00 0.33 C ATOM 200 C ASN A 14 7.524 -2.191 2.633 1.00 0.35 C ATOM 201 O ASN A 14 7.999 -3.207 3.141 1.00 0.49 O ATOM 202 CB ASN A 14 7.736 -0.243 4.194 1.00 0.52 C ATOM 203 CG ASN A 14 8.172 -1.094 5.366 1.00 0.90 C ATOM 204 OD1 ASN A 14 9.231 -1.722 5.347 1.00 1.71 O ATOM 205 ND2 ASN A 14 7.347 -1.121 6.390 1.00 1.17 N ATOM 0 H ASN A 14 7.008 0.719 2.016 1.00 0.21 H new ATOM 0 HA ASN A 14 9.245 -0.939 2.839 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.154 0.758 4.303 1.00 0.52 H new ATOM 0 HB3 ASN A 14 6.651 -0.139 4.211 1.00 0.52 H new ATOM 0 HD21 ASN A 14 7.574 -1.679 7.213 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.480 -0.584 6.361 1.00 1.17 H new ATOM 212 N ASN A 15 6.456 -2.213 1.856 1.00 0.36 N ATOM 213 CA ASN A 15 5.709 -3.431 1.595 1.00 0.45 C ATOM 214 C ASN A 15 5.206 -3.412 0.157 1.00 0.73 C ATOM 215 O ASN A 15 4.080 -2.999 -0.118 1.00 1.32 O ATOM 216 CB ASN A 15 4.532 -3.529 2.560 1.00 0.82 C ATOM 217 CG ASN A 15 3.846 -4.884 2.534 1.00 1.75 C ATOM 218 OD1 ASN A 15 2.832 -5.024 1.695 1.00 2.56 O flip ATOM 219 ND2 ASN A 15 4.217 -5.797 3.273 1.00 2.27 N flip ATOM 0 H ASN A 15 6.082 -1.387 1.388 1.00 0.36 H new ATOM 0 HA ASN A 15 6.355 -4.297 1.740 1.00 0.45 H new ATOM 0 HB2 ASN A 15 4.883 -3.326 3.572 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.804 -2.756 2.314 1.00 0.82 H new ATOM 0 HD21 ASN A 15 5.003 -5.653 3.907 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.738 -6.697 3.251 1.00 2.27 H new HETATM 226 N HYP A 16 6.046 -3.866 -0.774 1.00 1.11 N HETATM 227 CA HYP A 16 5.793 -3.756 -2.229 1.00 1.63 C HETATM 228 C HYP A 16 4.811 -4.797 -2.761 1.00 1.25 C HETATM 229 O HYP A 16 4.951 -5.293 -3.881 1.00 1.46 O HETATM 230 CB HYP A 16 7.188 -3.977 -2.775 1.00 2.36 C HETATM 231 CG HYP A 16 8.179 -4.158 -1.648 1.00 2.62 C HETATM 232 CD HYP A 16 7.338 -4.533 -0.481 1.00 1.70 C HETATM 233 OD1 HYP A 16 8.792 -2.936 -1.303 1.00 3.40 O HETATM 0 HD23 HYP A 16 7.770 -4.183 0.457 1.00 1.70 H new HETATM 0 HD22 HYP A 16 7.224 -5.614 -0.396 1.00 1.70 H new HETATM 0 HG HYP A 16 8.949 -4.877 -1.926 1.00 2.62 H new HETATM 0 HD1 HYP A 16 8.423 -2.613 -0.454 1.00 3.40 H new HETATM 0 HB3 HYP A 16 7.197 -4.856 -3.419 1.00 2.36 H new HETATM 0 HB2 HYP A 16 7.482 -3.127 -3.392 1.00 2.36 H new HETATM 0 HA HYP A 16 5.324 -2.814 -2.515 1.00 1.63 H new ATOM 241 N HIS A 17 3.827 -5.126 -1.943 1.00 1.47 N ATOM 242 CA HIS A 17 2.729 -5.979 -2.359 1.00 1.83 C ATOM 243 C HIS A 17 1.479 -5.596 -1.571 1.00 1.80 C ATOM 244 O HIS A 17 0.617 -6.425 -1.279 1.00 2.36 O ATOM 245 CB HIS A 17 3.083 -7.460 -2.163 1.00 2.49 C ATOM 246 CG HIS A 17 2.100 -8.400 -2.790 1.00 3.06 C ATOM 247 ND1 HIS A 17 1.804 -8.394 -4.134 1.00 3.61 N ATOM 248 CD2 HIS A 17 1.322 -9.359 -2.242 1.00 3.81 C ATOM 249 CE1 HIS A 17 0.888 -9.305 -4.385 1.00 4.43 C ATOM 250 NE2 HIS A 17 0.575 -9.908 -3.253 1.00 4.56 N ATOM 0 H HIS A 17 3.767 -4.810 -0.975 1.00 1.47 H new ATOM 0 HA HIS A 17 2.537 -5.835 -3.422 1.00 1.83 H new ATOM 0 HB2 HIS A 17 4.071 -7.647 -2.583 1.00 2.49 H new ATOM 0 HB3 HIS A 17 3.145 -7.672 -1.096 1.00 2.49 H new ATOM 0 HD2 HIS A 17 1.293 -9.641 -1.200 1.00 3.81 H new ATOM 0 HE1 HIS A 17 0.464 -9.523 -5.354 1.00 4.43 H new ATOM 0 HE2 HIS A 17 -0.109 -10.658 -3.148 1.00 4.56 H new ATOM 259 N VAL A 18 1.396 -4.318 -1.222 1.00 1.42 N ATOM 260 CA VAL A 18 0.259 -3.812 -0.472 1.00 1.64 C ATOM 261 C VAL A 18 -0.856 -3.394 -1.428 1.00 1.68 C ATOM 262 O VAL A 18 -2.039 -3.427 -1.083 1.00 2.19 O ATOM 263 CB VAL A 18 0.661 -2.624 0.440 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.036 -1.393 -0.373 1.00 2.51 C ATOM 265 CG2 VAL A 18 -0.447 -2.302 1.428 1.00 2.52 C ATOM 0 H VAL A 18 2.102 -3.617 -1.447 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.103 -4.615 0.171 1.00 1.64 H new ATOM 0 HB VAL A 18 1.545 -2.927 1.002 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.312 -0.582 0.301 1.00 2.51 H new ATOM 0 HG12 VAL A 18 1.880 -1.628 -1.022 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.185 -1.086 -0.981 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -0.142 -1.466 2.057 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.353 -2.036 0.884 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -0.642 -3.174 2.053 1.00 2.52 H new ATOM 275 N CYS A 19 -0.468 -3.041 -2.644 1.00 1.57 N ATOM 276 CA CYS A 19 -1.414 -2.610 -3.654 1.00 1.91 C ATOM 277 C CYS A 19 -1.502 -3.656 -4.763 1.00 2.65 C ATOM 278 O CYS A 19 -2.365 -4.553 -4.669 1.00 3.17 O ATOM 279 CB CYS A 19 -0.988 -1.255 -4.221 1.00 1.69 C ATOM 280 SG CYS A 19 -2.240 -0.449 -5.272 1.00 1.79 S ATOM 281 OXT CYS A 19 -0.684 -3.603 -5.705 1.00 3.23 O ATOM 0 H CYS A 19 0.504 -3.046 -2.954 1.00 1.57 H new ATOM 0 HA CYS A 19 -2.400 -2.501 -3.202 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.744 -0.589 -3.393 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -0.076 -1.389 -4.802 1.00 1.69 H new TER 286 CYS A 19