USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 13 ASN : amide:sc= -0.684 K(o=-0.68,f=-0.081) USER MOD Set 1.2: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 150:sc= 0.037 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= -2.49 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0.00135 X(o=0.0013,f=-0.25) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -0.903 K(o=-0.9,f=-5.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.198 10.451 -6.403 1.00 1.00 N ATOM 2 CA ASP A 1 -2.206 9.385 -6.162 1.00 1.00 C ATOM 3 C ASP A 1 -1.869 8.580 -4.910 1.00 1.00 C ATOM 4 O ASP A 1 -0.712 8.516 -4.495 1.00 1.00 O ATOM 5 CB ASP A 1 -2.245 8.467 -7.385 1.00 1.00 C ATOM 6 CG ASP A 1 -3.306 8.882 -8.386 1.00 1.00 C ATOM 7 OD1 ASP A 1 -4.478 8.491 -8.205 1.00 1.00 O ATOM 8 OD2 ASP A 1 -2.964 9.597 -9.351 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.123 10.633 -7.424 1.00 1.00 H new ATOM 0 H2 ASP A 1 -1.491 11.322 -5.917 1.00 1.00 H new ATOM 0 H3 ASP A 1 -0.274 10.144 -6.037 1.00 1.00 H new ATOM 0 HA ASP A 1 -3.182 9.844 -6.004 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.269 8.472 -7.871 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.435 7.444 -7.062 1.00 1.00 H new ATOM 15 N PRO A 2 -2.882 7.951 -4.288 1.00 1.00 N ATOM 16 CA PRO A 2 -2.701 7.152 -3.089 1.00 1.00 C ATOM 17 C PRO A 2 -2.437 5.687 -3.403 1.00 1.00 C ATOM 18 O PRO A 2 -3.360 4.918 -3.674 1.00 1.00 O ATOM 19 CB PRO A 2 -4.039 7.310 -2.384 1.00 1.00 C ATOM 20 CG PRO A 2 -5.039 7.471 -3.487 1.00 1.00 C ATOM 21 CD PRO A 2 -4.291 7.968 -4.706 1.00 1.00 C ATOM 0 HA PRO A 2 -1.841 7.472 -2.501 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -4.266 6.440 -1.768 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -4.037 8.176 -1.723 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.532 6.523 -3.699 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.817 8.178 -3.199 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.460 7.323 -5.568 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.611 8.970 -4.990 1.00 1.00 H new ATOM 29 N CYS A 3 -1.170 5.312 -3.362 1.00 1.00 N ATOM 30 CA CYS A 3 -0.764 3.940 -3.639 1.00 1.00 C ATOM 31 C CYS A 3 -1.479 2.959 -2.718 1.00 1.00 C ATOM 32 O CYS A 3 -2.067 1.978 -3.173 1.00 1.00 O ATOM 33 CB CYS A 3 0.740 3.794 -3.481 1.00 1.00 C ATOM 34 SG CYS A 3 1.418 2.253 -4.178 1.00 1.00 S ATOM 0 H CYS A 3 -0.399 5.941 -3.138 1.00 1.00 H new ATOM 0 HA CYS A 3 -1.041 3.709 -4.668 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.228 4.642 -3.961 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.989 3.840 -2.421 1.00 1.00 H new ATOM 39 N TYR A 4 -1.422 3.234 -1.419 1.00 1.00 N ATOM 40 CA TYR A 4 -2.064 2.379 -0.427 1.00 1.00 C ATOM 41 C TYR A 4 -3.514 2.086 -0.796 1.00 1.00 C ATOM 42 O TYR A 4 -3.877 0.939 -1.050 1.00 1.00 O ATOM 43 CB TYR A 4 -1.999 3.017 0.949 1.00 1.00 C ATOM 44 CG TYR A 4 -2.358 2.058 2.057 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.833 0.772 2.078 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.225 2.431 3.074 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.164 -0.116 3.080 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.559 1.549 4.081 1.00 1.00 C ATOM 49 CZ TYR A 4 -3.026 0.277 4.079 1.00 1.00 C ATOM 50 OH TYR A 4 -3.362 -0.604 5.079 1.00 1.00 O ATOM 0 H TYR A 4 -0.938 4.042 -1.029 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.521 1.434 -0.409 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.993 3.401 1.119 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.676 3.871 0.981 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.154 0.463 1.297 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.644 3.426 3.077 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.750 -1.113 3.081 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.234 1.853 4.867 1.00 1.00 H new ATOM 0 HH TYR A 4 -3.978 -0.169 5.705 1.00 1.00 H new ATOM 60 N GLU A 5 -4.341 3.128 -0.829 1.00 1.00 N ATOM 61 CA GLU A 5 -5.753 2.974 -1.171 1.00 1.00 C ATOM 62 C GLU A 5 -5.914 2.220 -2.488 1.00 1.00 C ATOM 63 O GLU A 5 -6.774 1.348 -2.610 1.00 1.00 O ATOM 64 CB GLU A 5 -6.432 4.343 -1.264 1.00 1.00 C ATOM 65 CG GLU A 5 -7.814 4.379 -0.633 1.00 1.00 C ATOM 66 CD GLU A 5 -8.742 5.362 -1.319 1.00 1.00 C ATOM 67 OE1 GLU A 5 -9.094 5.125 -2.494 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.118 6.369 -0.682 1.00 1.00 O ATOM 0 H GLU A 5 -4.059 4.086 -0.624 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.231 2.395 -0.381 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.800 5.087 -0.778 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.513 4.629 -2.313 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.253 3.382 -0.672 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.722 4.646 0.420 1.00 1.00 H new ATOM 75 N VAL A 6 -5.070 2.544 -3.467 1.00 1.00 N ATOM 76 CA VAL A 6 -5.117 1.875 -4.760 1.00 1.00 C ATOM 77 C VAL A 6 -4.986 0.369 -4.563 1.00 1.00 C ATOM 78 O VAL A 6 -5.682 -0.421 -5.200 1.00 1.00 O ATOM 79 CB VAL A 6 -3.995 2.383 -5.685 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.888 1.529 -6.942 1.00 1.00 C ATOM 81 CG2 VAL A 6 -4.226 3.843 -6.046 1.00 1.00 C ATOM 0 H VAL A 6 -4.350 3.262 -3.387 1.00 1.00 H new ATOM 0 HA VAL A 6 -6.074 2.100 -5.231 1.00 1.00 H new ATOM 0 HB VAL A 6 -3.051 2.302 -5.147 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -3.088 1.912 -7.575 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.669 0.498 -6.664 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.831 1.565 -7.488 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.425 4.187 -6.700 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -5.182 3.944 -6.559 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.237 4.445 -5.137 1.00 1.00 H new ATOM 91 N CYS A 7 -4.101 -0.011 -3.649 1.00 1.00 N ATOM 92 CA CYS A 7 -3.880 -1.412 -3.322 1.00 1.00 C ATOM 93 C CYS A 7 -5.089 -1.960 -2.580 1.00 1.00 C ATOM 94 O CYS A 7 -5.693 -2.955 -2.982 1.00 1.00 O ATOM 95 CB CYS A 7 -2.636 -1.546 -2.444 1.00 1.00 C ATOM 96 SG CYS A 7 -1.952 -3.231 -2.361 1.00 1.00 S ATOM 0 H CYS A 7 -3.521 0.639 -3.118 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.734 -1.977 -4.242 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.866 -0.873 -2.821 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.882 -1.216 -1.434 1.00 1.00 H new ATOM 101 N LEU A 8 -5.432 -1.282 -1.493 1.00 1.00 N ATOM 102 CA LEU A 8 -6.563 -1.649 -0.660 1.00 1.00 C ATOM 103 C LEU A 8 -7.832 -1.808 -1.488 1.00 1.00 C ATOM 104 O LEU A 8 -8.700 -2.619 -1.166 1.00 1.00 O ATOM 105 CB LEU A 8 -6.761 -0.566 0.396 1.00 1.00 C ATOM 106 CG LEU A 8 -5.583 -0.370 1.348 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.918 0.671 2.407 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.195 -1.691 1.996 1.00 1.00 C ATOM 0 H LEU A 8 -4.929 -0.458 -1.165 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.358 -2.608 -0.185 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.963 0.379 -0.108 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.647 -0.810 0.983 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.731 -0.008 0.772 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.067 0.797 3.076 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.144 1.622 1.924 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.784 0.341 2.981 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.354 -1.532 2.671 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.042 -2.083 2.558 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.910 -2.405 1.224 1.00 1.00 H new ATOM 120 N GLN A 9 -7.935 -1.021 -2.554 1.00 1.00 N ATOM 121 CA GLN A 9 -9.100 -1.062 -3.433 1.00 1.00 C ATOM 122 C GLN A 9 -9.479 -2.499 -3.789 1.00 1.00 C ATOM 123 O GLN A 9 -10.639 -2.892 -3.664 1.00 1.00 O ATOM 124 CB GLN A 9 -8.831 -0.259 -4.708 1.00 1.00 C ATOM 125 CG GLN A 9 -9.701 0.981 -4.839 1.00 1.00 C ATOM 126 CD GLN A 9 -10.272 1.150 -6.234 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.467 0.960 -6.455 1.00 1.00 O ATOM 128 NE2 GLN A 9 -9.416 1.509 -7.184 1.00 1.00 N ATOM 0 H GLN A 9 -7.224 -0.345 -2.831 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.937 -0.615 -2.898 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.783 0.039 -4.726 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.995 -0.901 -5.574 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.519 0.924 -4.121 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.112 1.862 -4.583 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -8.433 1.656 -6.956 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -9.742 1.638 -8.142 1.00 1.00 H new ATOM 137 N GLN A 10 -8.496 -3.279 -4.232 1.00 1.00 N ATOM 138 CA GLN A 10 -8.737 -4.669 -4.604 1.00 1.00 C ATOM 139 C GLN A 10 -7.467 -5.507 -4.468 1.00 1.00 C ATOM 140 O GLN A 10 -7.085 -6.224 -5.394 1.00 1.00 O ATOM 141 CB GLN A 10 -9.261 -4.748 -6.040 1.00 1.00 C ATOM 142 CG GLN A 10 -10.409 -3.794 -6.324 1.00 1.00 C ATOM 143 CD GLN A 10 -11.055 -4.045 -7.673 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.697 -5.074 -7.885 1.00 1.00 O ATOM 145 NE2 GLN A 10 -10.888 -3.103 -8.593 1.00 1.00 N ATOM 0 H GLN A 10 -7.529 -2.973 -4.342 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.486 -5.073 -3.923 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.443 -4.534 -6.728 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.589 -5.768 -6.242 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.161 -3.893 -5.541 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -10.042 -2.768 -6.286 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -10.348 -2.266 -8.374 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -11.300 -3.216 -9.519 1.00 1.00 H new ATOM 154 N HIS A 11 -6.818 -5.419 -3.311 1.00 1.00 N ATOM 155 CA HIS A 11 -5.596 -6.179 -3.069 1.00 1.00 C ATOM 156 C HIS A 11 -5.403 -6.451 -1.579 1.00 1.00 C ATOM 157 O HIS A 11 -6.229 -6.060 -0.754 1.00 1.00 O ATOM 158 CB HIS A 11 -4.384 -5.430 -3.628 1.00 1.00 C ATOM 159 CG HIS A 11 -3.553 -6.252 -4.563 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.487 -7.022 -4.145 1.00 1.00 N ATOM 161 CD2 HIS A 11 -3.635 -6.424 -5.904 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.950 -7.631 -5.188 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.629 -7.285 -6.266 1.00 1.00 N ATOM 0 H HIS A 11 -7.115 -4.833 -2.531 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.689 -7.137 -3.581 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.728 -4.537 -4.150 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.760 -5.095 -2.799 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -4.357 -5.969 -6.565 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.101 -8.298 -5.163 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.437 -7.606 -7.215 1.00 1.00 H new ATOM 172 N GLY A 12 -4.308 -7.127 -1.246 1.00 1.00 N ATOM 173 CA GLY A 12 -4.022 -7.446 0.142 1.00 1.00 C ATOM 174 C GLY A 12 -3.961 -6.215 1.024 1.00 1.00 C ATOM 175 O GLY A 12 -4.281 -5.111 0.585 1.00 1.00 O ATOM 0 H GLY A 12 -3.612 -7.460 -1.913 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -4.789 -8.122 0.521 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -3.072 -7.977 0.200 1.00 1.00 H new ATOM 179 N ASN A 13 -3.555 -6.407 2.276 1.00 1.00 N ATOM 180 CA ASN A 13 -3.458 -5.314 3.227 1.00 1.00 C ATOM 181 C ASN A 13 -2.063 -4.691 3.207 1.00 1.00 C ATOM 182 O ASN A 13 -1.320 -4.833 2.236 1.00 1.00 O ATOM 183 CB ASN A 13 -3.782 -5.816 4.637 1.00 1.00 C ATOM 184 CG ASN A 13 -4.654 -7.059 4.642 1.00 1.00 C ATOM 185 OD1 ASN A 13 -5.882 -6.970 4.664 1.00 1.00 O ATOM 186 ND2 ASN A 13 -4.021 -8.227 4.622 1.00 1.00 N ATOM 0 H ASN A 13 -3.287 -7.316 2.653 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.179 -4.549 2.940 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -2.851 -6.030 5.162 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.286 -5.024 5.191 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -4.555 -9.096 4.625 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -3.002 -8.254 4.604 1.00 1.00 H new ATOM 193 N VAL A 14 -1.718 -4.002 4.292 1.00 1.00 N ATOM 194 CA VAL A 14 -0.421 -3.350 4.425 1.00 1.00 C ATOM 195 C VAL A 14 0.727 -4.285 4.048 1.00 1.00 C ATOM 196 O VAL A 14 1.660 -3.887 3.356 1.00 1.00 O ATOM 197 CB VAL A 14 -0.213 -2.864 5.873 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.198 -2.328 6.079 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.248 -1.811 6.235 1.00 1.00 C ATOM 0 H VAL A 14 -2.328 -3.881 5.100 1.00 1.00 H new ATOM 0 HA VAL A 14 -0.417 -2.502 3.740 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.343 -3.719 6.537 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.313 -1.993 7.110 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.921 -3.117 5.871 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.371 -1.490 5.404 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.086 -1.479 7.261 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -1.154 -0.961 5.559 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.247 -2.237 6.145 1.00 1.00 H new ATOM 209 N LYS A 15 0.654 -5.520 4.531 1.00 1.00 N ATOM 210 CA LYS A 15 1.688 -6.526 4.277 1.00 1.00 C ATOM 211 C LYS A 15 2.262 -6.440 2.856 1.00 1.00 C ATOM 212 O LYS A 15 3.287 -5.793 2.633 1.00 1.00 O ATOM 213 CB LYS A 15 1.136 -7.926 4.539 1.00 1.00 C ATOM 214 CG LYS A 15 0.705 -8.151 5.980 1.00 1.00 C ATOM 215 CD LYS A 15 -0.296 -9.292 6.092 1.00 1.00 C ATOM 216 CE LYS A 15 -1.547 -8.866 6.844 1.00 1.00 C ATOM 217 NZ LYS A 15 -2.535 -9.975 6.950 1.00 1.00 N ATOM 0 H LYS A 15 -0.118 -5.855 5.107 1.00 1.00 H new ATOM 0 HA LYS A 15 2.509 -6.320 4.964 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.284 -8.100 3.882 1.00 1.00 H new ATOM 0 HB3 LYS A 15 1.896 -8.662 4.277 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.580 -8.372 6.592 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.262 -7.237 6.375 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.570 -9.636 5.095 1.00 1.00 H new ATOM 0 HD3 LYS A 15 0.168 -10.135 6.604 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.273 -8.527 7.843 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -2.006 -8.018 6.335 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -3.373 -9.645 7.469 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -2.816 -10.281 5.997 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -2.106 -10.775 7.458 1.00 1.00 H new ATOM 231 N GLU A 16 1.612 -7.105 1.905 1.00 1.00 N ATOM 232 CA GLU A 16 2.079 -7.112 0.521 1.00 1.00 C ATOM 233 C GLU A 16 2.060 -5.713 -0.088 1.00 1.00 C ATOM 234 O GLU A 16 2.994 -5.320 -0.787 1.00 1.00 O ATOM 235 CB GLU A 16 1.222 -8.062 -0.320 1.00 1.00 C ATOM 236 CG GLU A 16 1.980 -9.281 -0.821 1.00 1.00 C ATOM 237 CD GLU A 16 1.442 -10.580 -0.253 1.00 1.00 C ATOM 238 OE1 GLU A 16 0.303 -10.954 -0.603 1.00 1.00 O ATOM 239 OE2 GLU A 16 2.159 -11.223 0.542 1.00 1.00 O ATOM 0 H GLU A 16 0.762 -7.645 2.066 1.00 1.00 H new ATOM 0 HA GLU A 16 3.112 -7.461 0.522 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.370 -8.393 0.275 1.00 1.00 H new ATOM 0 HB3 GLU A 16 0.821 -7.517 -1.175 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.926 -9.315 -1.909 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.033 -9.183 -0.557 1.00 1.00 H new ATOM 246 N CYS A 17 0.991 -4.970 0.169 1.00 1.00 N ATOM 247 CA CYS A 17 0.853 -3.619 -0.366 1.00 1.00 C ATOM 248 C CYS A 17 2.094 -2.775 -0.085 1.00 1.00 C ATOM 249 O CYS A 17 2.510 -1.972 -0.921 1.00 1.00 O ATOM 250 CB CYS A 17 -0.386 -2.943 0.221 1.00 1.00 C ATOM 251 SG CYS A 17 -1.958 -3.645 -0.373 1.00 1.00 S ATOM 0 H CYS A 17 0.207 -5.279 0.744 1.00 1.00 H new ATOM 0 HA CYS A 17 0.741 -3.699 -1.447 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.351 -3.022 1.308 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.358 -1.881 -0.022 1.00 1.00 H new ATOM 256 N GLU A 18 2.683 -2.960 1.091 1.00 1.00 N ATOM 257 CA GLU A 18 3.877 -2.210 1.469 1.00 1.00 C ATOM 258 C GLU A 18 5.082 -2.657 0.651 1.00 1.00 C ATOM 259 O GLU A 18 5.776 -1.837 0.055 1.00 1.00 O ATOM 260 CB GLU A 18 4.171 -2.375 2.962 1.00 1.00 C ATOM 261 CG GLU A 18 3.649 -1.230 3.813 1.00 1.00 C ATOM 262 CD GLU A 18 4.023 -1.371 5.276 1.00 1.00 C ATOM 263 OE1 GLU A 18 4.948 -2.154 5.579 1.00 1.00 O ATOM 264 OE2 GLU A 18 3.393 -0.697 6.118 1.00 1.00 O ATOM 0 H GLU A 18 2.356 -3.620 1.797 1.00 1.00 H new ATOM 0 HA GLU A 18 3.687 -1.157 1.262 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.727 -3.308 3.311 1.00 1.00 H new ATOM 0 HB3 GLU A 18 5.248 -2.461 3.105 1.00 1.00 H new ATOM 0 HG2 GLU A 18 4.044 -0.289 3.430 1.00 1.00 H new ATOM 0 HG3 GLU A 18 2.564 -1.181 3.723 1.00 1.00 H new ATOM 271 N GLU A 19 5.331 -3.961 0.633 1.00 1.00 N ATOM 272 CA GLU A 19 6.459 -4.509 -0.111 1.00 1.00 C ATOM 273 C GLU A 19 6.235 -4.406 -1.620 1.00 1.00 C ATOM 274 O GLU A 19 7.178 -4.520 -2.403 1.00 1.00 O ATOM 275 CB GLU A 19 6.698 -5.968 0.285 1.00 1.00 C ATOM 276 CG GLU A 19 7.890 -6.160 1.209 1.00 1.00 C ATOM 277 CD GLU A 19 7.479 -6.407 2.648 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.295 -5.420 3.390 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.342 -7.588 3.031 1.00 1.00 O ATOM 0 H GLU A 19 4.769 -4.657 1.123 1.00 1.00 H new ATOM 0 HA GLU A 19 7.341 -3.920 0.141 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.804 -6.354 0.774 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.849 -6.561 -0.617 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.487 -7.001 0.856 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.526 -5.276 1.163 1.00 1.00 H new ATOM 286 N ALA A 20 4.986 -4.193 -2.023 1.00 1.00 N ATOM 287 CA ALA A 20 4.651 -4.082 -3.438 1.00 1.00 C ATOM 288 C ALA A 20 4.753 -2.639 -3.926 1.00 1.00 C ATOM 289 O ALA A 20 4.935 -2.391 -5.118 1.00 1.00 O ATOM 290 CB ALA A 20 3.253 -4.627 -3.691 1.00 1.00 C ATOM 0 H ALA A 20 4.191 -4.094 -1.391 1.00 1.00 H new ATOM 0 HA ALA A 20 5.373 -4.675 -4.000 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.014 -4.539 -4.751 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.212 -5.676 -3.396 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.529 -4.058 -3.108 1.00 1.00 H new ATOM 296 N CYS A 21 4.629 -1.689 -3.003 1.00 1.00 N ATOM 297 CA CYS A 21 4.703 -0.274 -3.353 1.00 1.00 C ATOM 298 C CYS A 21 5.963 0.377 -2.788 1.00 1.00 C ATOM 299 O CYS A 21 6.445 1.376 -3.322 1.00 1.00 O ATOM 300 CB CYS A 21 3.464 0.461 -2.836 1.00 1.00 C ATOM 301 SG CYS A 21 3.307 2.173 -3.440 1.00 1.00 S ATOM 0 H CYS A 21 4.477 -1.872 -2.011 1.00 1.00 H new ATOM 0 HA CYS A 21 4.743 -0.202 -4.440 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.575 -0.098 -3.127 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.490 0.473 -1.746 1.00 1.00 H new ATOM 306 N LYS A 22 6.492 -0.198 -1.706 1.00 1.00 N ATOM 307 CA LYS A 22 7.697 0.314 -1.056 1.00 1.00 C ATOM 308 C LYS A 22 7.757 1.838 -1.085 1.00 1.00 C ATOM 309 O LYS A 22 8.814 2.427 -1.311 1.00 1.00 O ATOM 310 CB LYS A 22 8.936 -0.283 -1.711 1.00 1.00 C ATOM 311 CG LYS A 22 9.180 -1.720 -1.296 1.00 1.00 C ATOM 312 CD LYS A 22 9.385 -1.834 0.207 1.00 1.00 C ATOM 313 CE LYS A 22 10.778 -2.340 0.546 1.00 1.00 C ATOM 314 NZ LYS A 22 11.699 -1.228 0.910 1.00 1.00 N ATOM 0 H LYS A 22 6.099 -1.026 -1.259 1.00 1.00 H new ATOM 0 HA LYS A 22 7.664 0.013 -0.009 1.00 1.00 H new ATOM 0 HB2 LYS A 22 8.828 -0.235 -2.795 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.806 0.319 -1.450 1.00 1.00 H new ATOM 0 HG2 LYS A 22 8.333 -2.337 -1.597 1.00 1.00 H new ATOM 0 HG3 LYS A 22 10.057 -2.107 -1.815 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.228 -0.860 0.671 1.00 1.00 H new ATOM 0 HD3 LYS A 22 8.640 -2.510 0.626 1.00 1.00 H new ATOM 0 HE2 LYS A 22 10.716 -3.046 1.374 1.00 1.00 H new ATOM 0 HE3 LYS A 22 11.184 -2.884 -0.307 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 12.638 -1.614 1.134 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 11.778 -0.567 0.111 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 11.325 -0.725 1.740 1.00 1.00 H new ATOM 328 N HIS A 23 6.611 2.462 -0.852 1.00 1.00 N ATOM 329 CA HIS A 23 6.509 3.914 -0.844 1.00 1.00 C ATOM 330 C HIS A 23 7.223 4.507 0.371 1.00 1.00 C ATOM 331 O HIS A 23 6.774 4.334 1.504 1.00 1.00 O ATOM 332 CB HIS A 23 5.038 4.329 -0.833 1.00 1.00 C ATOM 333 CG HIS A 23 4.197 3.533 0.119 1.00 1.00 C ATOM 334 ND1 HIS A 23 4.723 2.824 1.178 1.00 1.00 N ATOM 335 CD2 HIS A 23 2.858 3.338 0.166 1.00 1.00 C ATOM 336 CE1 HIS A 23 3.744 2.226 1.835 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.603 2.523 1.242 1.00 1.00 N ATOM 0 H HIS A 23 5.732 1.980 -0.664 1.00 1.00 H new ATOM 0 HA HIS A 23 6.990 4.296 -1.744 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.969 5.385 -0.570 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.632 4.224 -1.839 1.00 1.00 H new ATOM 0 HD1 HIS A 23 5.713 2.769 1.417 1.00 1.00 H new ATOM 0 HD2 HIS A 23 2.127 3.747 -0.515 1.00 1.00 H new ATOM 0 HE1 HIS A 23 3.858 1.601 2.708 1.00 1.00 H new ATOM 346 N PRO A 24 8.346 5.217 0.158 1.00 1.00 N ATOM 347 CA PRO A 24 9.105 5.826 1.250 1.00 1.00 C ATOM 348 C PRO A 24 8.500 7.143 1.713 1.00 1.00 C ATOM 349 O PRO A 24 9.162 8.181 1.715 1.00 1.00 O ATOM 350 CB PRO A 24 10.478 6.051 0.625 1.00 1.00 C ATOM 351 CG PRO A 24 10.194 6.294 -0.818 1.00 1.00 C ATOM 352 CD PRO A 24 8.967 5.482 -1.156 1.00 1.00 C ATOM 0 HA PRO A 24 9.122 5.201 2.143 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.986 6.902 1.079 1.00 1.00 H new ATOM 0 HB3 PRO A 24 11.124 5.184 0.762 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.022 7.354 -1.006 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.040 5.994 -1.436 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.293 6.031 -1.814 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.229 4.556 -1.669 1.00 1.00 H new ATOM 360 N VAL A 25 7.240 7.086 2.117 1.00 1.00 N ATOM 361 CA VAL A 25 6.536 8.260 2.598 1.00 1.00 C ATOM 362 C VAL A 25 6.627 8.338 4.118 1.00 1.00 C ATOM 363 O VAL A 25 7.445 7.651 4.730 1.00 1.00 O ATOM 364 CB VAL A 25 5.049 8.259 2.170 1.00 1.00 C ATOM 365 CG1 VAL A 25 4.595 9.668 1.814 1.00 1.00 C ATOM 366 CG2 VAL A 25 4.814 7.310 1.002 1.00 1.00 C ATOM 0 H VAL A 25 6.683 6.232 2.120 1.00 1.00 H new ATOM 0 HA VAL A 25 7.014 9.132 2.151 1.00 1.00 H new ATOM 0 HB VAL A 25 4.456 7.906 3.014 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.547 9.648 1.515 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.713 10.318 2.681 1.00 1.00 H new ATOM 0 HG13 VAL A 25 5.200 10.048 0.991 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.760 7.330 0.723 1.00 1.00 H new ATOM 0 HG22 VAL A 25 5.421 7.622 0.152 1.00 1.00 H new ATOM 0 HG23 VAL A 25 5.093 6.298 1.294 1.00 1.00 H new ATOM 376 N GLU A 26 5.788 9.165 4.728 1.00 1.00 N ATOM 377 CA GLU A 26 5.790 9.308 6.178 1.00 1.00 C ATOM 378 C GLU A 26 5.141 8.093 6.840 1.00 1.00 C ATOM 379 O GLU A 26 4.158 8.223 7.570 1.00 1.00 O ATOM 380 CB GLU A 26 5.055 10.586 6.587 1.00 1.00 C ATOM 381 CG GLU A 26 5.688 11.301 7.769 1.00 1.00 C ATOM 382 CD GLU A 26 5.267 10.712 9.102 1.00 1.00 C ATOM 383 OE1 GLU A 26 5.778 9.630 9.460 1.00 1.00 O ATOM 384 OE2 GLU A 26 4.428 11.334 9.787 1.00 1.00 O ATOM 0 H GLU A 26 5.101 9.744 4.245 1.00 1.00 H new ATOM 0 HA GLU A 26 6.825 9.374 6.514 1.00 1.00 H new ATOM 0 HB2 GLU A 26 5.025 11.266 5.736 1.00 1.00 H new ATOM 0 HB3 GLU A 26 4.023 10.338 6.834 1.00 1.00 H new ATOM 0 HG2 GLU A 26 6.773 11.251 7.680 1.00 1.00 H new ATOM 0 HG3 GLU A 26 5.414 12.356 7.740 1.00 1.00 H new ATOM 391 N TYR A 27 5.696 6.911 6.580 1.00 1.00 N ATOM 392 CA TYR A 27 5.166 5.678 7.151 1.00 1.00 C ATOM 393 C TYR A 27 6.295 4.729 7.541 1.00 1.00 C ATOM 394 O TYR A 27 6.127 3.987 8.532 1.00 1.00 O ATOM 395 CB TYR A 27 4.225 4.994 6.155 1.00 1.00 C ATOM 396 CG TYR A 27 2.872 4.649 6.736 1.00 1.00 C ATOM 397 CD1 TYR A 27 1.912 5.632 6.942 1.00 1.00 C ATOM 398 CD2 TYR A 27 2.555 3.341 7.078 1.00 1.00 C ATOM 399 CE1 TYR A 27 0.675 5.321 7.474 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.320 3.021 7.609 1.00 1.00 C ATOM 401 CZ TYR A 27 0.384 4.015 7.805 1.00 1.00 C ATOM 402 OH TYR A 27 -0.847 3.700 8.334 1.00 1.00 O ATOM 403 OXT TYR A 27 7.336 4.735 6.852 1.00 1.00 O ATOM 0 H TYR A 27 6.510 6.783 5.979 1.00 1.00 H new ATOM 0 HA TYR A 27 4.606 5.934 8.051 1.00 1.00 H new ATOM 0 HB2 TYR A 27 4.085 5.647 5.294 1.00 1.00 H new ATOM 0 HB3 TYR A 27 4.697 4.082 5.790 1.00 1.00 H new ATOM 0 HD1 TYR A 27 2.136 6.656 6.682 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.286 2.561 6.926 1.00 1.00 H new ATOM 0 HE1 TYR A 27 -0.060 6.097 7.630 1.00 1.00 H new ATOM 0 HE2 TYR A 27 1.089 1.999 7.869 1.00 1.00 H new ATOM 0 HH TYR A 27 -0.890 2.737 8.511 1.00 1.00 H new TER 413 TYR A 27