USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 228 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 23 GLN : amide:sc= -0.0633 K(o=-2,f=-5.1) USER MOD Set 1.2: A 32 GLN : amide:sc= -1.89! C(o=-2!,f=-6.8!) USER MOD Single : A 6 HIS : no HE2:sc= -0.888 K(o=-0.89,f=-2.4) USER MOD Single : A 8 ASN : amide:sc=-0.00632 K(o=-0.0063,f=-1.4!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0389 X(o=-0.039,f=-0.46) USER MOD Single : A 16 ASN : amide:sc= -0.223 K(o=-0.22,f=-4.7!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0.068 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.458 4.019 -9.679 1.00 1.05 N ATOM 14 CA CYS A 2 -0.676 3.849 -8.250 1.00 0.76 C ATOM 15 C CYS A 2 -1.021 2.411 -7.964 1.00 0.64 C ATOM 16 O CYS A 2 -1.883 1.745 -8.545 1.00 0.82 O ATOM 17 CB CYS A 2 -1.787 4.784 -7.756 1.00 0.94 C ATOM 18 SG CYS A 2 -3.438 4.465 -8.470 1.00 0.92 S ATOM 0 HA CYS A 2 0.238 4.109 -7.716 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.855 4.702 -6.671 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.503 5.812 -7.981 1.00 0.94 H new ATOM 23 N GLY A 3 -0.265 1.874 -7.005 1.00 0.51 N ATOM 24 CA GLY A 3 -0.400 0.481 -6.604 1.00 0.60 C ATOM 25 C GLY A 3 -1.818 0.106 -6.226 1.00 0.51 C ATOM 26 O GLY A 3 -2.546 0.913 -5.644 1.00 0.55 O ATOM 0 H GLY A 3 0.450 2.390 -6.492 1.00 0.51 H new ATOM 0 HA2 GLY A 3 -0.066 -0.160 -7.420 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.259 0.287 -5.757 1.00 0.60 H new ATOM 30 N ILE A 4 -2.199 -1.123 -6.565 1.00 0.46 N ATOM 31 CA ILE A 4 -3.553 -1.611 -6.334 1.00 0.44 C ATOM 32 C ILE A 4 -3.745 -2.025 -4.896 1.00 0.39 C ATOM 33 O ILE A 4 -2.861 -2.190 -4.054 1.00 0.41 O ATOM 34 CB ILE A 4 -3.895 -2.803 -7.256 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.951 -3.981 -6.992 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.826 -2.376 -8.715 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.280 -5.223 -7.790 1.00 0.75 C ATOM 0 H ILE A 4 -1.581 -1.804 -7.005 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.227 -0.786 -6.564 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.912 -3.129 -7.037 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.930 -3.674 -7.221 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.980 -4.225 -5.930 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.069 -3.225 -9.354 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.540 -1.572 -8.893 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.820 -2.025 -8.944 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.567 -6.011 -7.547 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.288 -5.557 -7.544 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.222 -4.997 -8.855 1.00 0.75 H new ATOM 49 N LEU A 5 -5.032 -2.251 -4.612 1.00 0.45 N ATOM 50 CA LEU A 5 -5.556 -2.457 -3.254 1.00 0.57 C ATOM 51 C LEU A 5 -4.905 -3.610 -2.524 1.00 0.54 C ATOM 52 O LEU A 5 -5.120 -3.908 -1.350 1.00 0.78 O ATOM 53 CB LEU A 5 -7.071 -2.691 -3.311 1.00 0.72 C ATOM 54 CG LEU A 5 -7.519 -3.972 -4.033 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.942 -4.325 -3.644 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.417 -3.814 -5.546 1.00 1.25 C ATOM 0 H LEU A 5 -5.753 -2.297 -5.332 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.322 -1.551 -2.695 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.455 -2.717 -2.291 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.534 -1.836 -3.804 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.854 -4.780 -3.728 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.246 -5.234 -4.163 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.995 -4.486 -2.567 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.608 -3.508 -3.922 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.740 -4.735 -6.031 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.054 -2.991 -5.870 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.384 -3.603 -5.821 1.00 1.25 H new ATOM 68 N HIS A 6 -4.069 -4.341 -3.256 1.00 0.45 N ATOM 69 CA HIS A 6 -3.337 -5.467 -2.676 1.00 0.63 C ATOM 70 C HIS A 6 -2.070 -5.734 -3.448 1.00 0.57 C ATOM 71 O HIS A 6 -1.650 -6.846 -3.779 1.00 0.79 O ATOM 72 CB HIS A 6 -4.208 -6.738 -2.631 1.00 0.86 C ATOM 73 CG HIS A 6 -4.707 -7.198 -3.970 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.914 -7.842 -4.896 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.925 -7.085 -4.540 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.624 -8.096 -5.979 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.850 -7.650 -5.787 1.00 1.17 N ATOM 0 H HIS A 6 -3.881 -4.177 -4.245 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.075 -5.197 -1.653 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.631 -7.543 -2.176 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.064 -6.554 -1.982 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.932 -8.084 -4.764 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.799 -6.632 -4.095 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.262 -8.586 -6.871 1.00 1.23 H new ATOM 86 N ASP A 7 -1.388 -4.642 -3.776 1.00 0.37 N ATOM 87 CA ASP A 7 -0.112 -4.733 -4.488 1.00 0.33 C ATOM 88 C ASP A 7 1.001 -4.881 -3.487 1.00 0.31 C ATOM 89 O ASP A 7 1.007 -4.423 -2.343 1.00 0.44 O ATOM 90 CB ASP A 7 0.119 -3.502 -5.368 1.00 0.39 C ATOM 91 CG ASP A 7 1.400 -3.598 -6.181 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.550 -4.559 -6.967 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.273 -2.715 -6.027 1.00 0.97 O ATOM 0 H ASP A 7 -1.691 -3.691 -3.564 1.00 0.37 H new ATOM 0 HA ASP A 7 -0.134 -5.604 -5.143 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.728 -3.379 -6.043 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.158 -2.612 -4.739 1.00 0.39 H new ATOM 98 N ASN A 8 2.023 -5.604 -3.933 1.00 0.37 N ATOM 99 CA ASN A 8 3.200 -5.867 -3.113 1.00 0.39 C ATOM 100 C ASN A 8 4.070 -4.648 -3.082 1.00 0.41 C ATOM 101 O ASN A 8 4.637 -4.141 -4.054 1.00 0.57 O ATOM 102 CB ASN A 8 3.999 -7.050 -3.665 1.00 0.55 C ATOM 103 CG ASN A 8 3.314 -8.389 -3.468 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.084 -8.481 -3.421 1.00 2.09 O ATOM 105 ND2 ASN A 8 4.113 -9.443 -3.361 1.00 2.19 N ATOM 0 H ASN A 8 2.059 -6.020 -4.863 1.00 0.37 H new ATOM 0 HA ASN A 8 2.869 -6.114 -2.104 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.175 -6.894 -4.729 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.975 -7.076 -3.181 1.00 0.55 H new ATOM 0 HD21 ASN A 8 3.715 -10.374 -3.235 1.00 2.19 H new ATOM 0 HD22 ASN A 8 5.125 -9.322 -3.405 1.00 2.19 H new ATOM 112 N CYS A 9 4.221 -4.133 -1.872 1.00 0.34 N ATOM 113 CA CYS A 9 4.983 -2.912 -1.650 1.00 0.41 C ATOM 114 C CYS A 9 5.484 -2.873 -0.233 1.00 0.44 C ATOM 115 O CYS A 9 4.962 -3.423 0.740 1.00 0.62 O ATOM 116 CB CYS A 9 4.125 -1.678 -1.958 1.00 0.59 C ATOM 117 SG CYS A 9 2.475 -1.692 -1.182 1.00 1.11 S ATOM 0 H CYS A 9 3.825 -4.542 -1.026 1.00 0.34 H new ATOM 0 HA CYS A 9 5.840 -2.903 -2.324 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.660 -0.787 -1.628 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.004 -1.596 -3.038 1.00 0.59 H new ATOM 122 N VAL A 10 6.606 -2.173 -0.097 1.00 0.51 N ATOM 123 CA VAL A 10 7.272 -2.028 1.190 1.00 0.66 C ATOM 124 C VAL A 10 6.585 -0.942 1.986 1.00 0.62 C ATOM 125 O VAL A 10 5.967 0.019 1.519 1.00 0.93 O ATOM 126 CB VAL A 10 8.783 -1.716 1.015 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.003 -0.376 0.332 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.509 -1.761 2.349 1.00 1.52 C ATOM 0 H VAL A 10 7.074 -1.696 -0.867 1.00 0.51 H new ATOM 0 HA VAL A 10 7.201 -2.972 1.731 1.00 0.66 H new ATOM 0 HB VAL A 10 9.200 -2.490 0.371 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.072 -0.192 0.227 1.00 1.70 H new ATOM 0 HG12 VAL A 10 8.539 -0.390 -0.654 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.556 0.416 0.933 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.565 -1.539 2.196 1.00 1.52 H new ATOM 0 HG22 VAL A 10 9.077 -1.022 3.024 1.00 1.52 H new ATOM 0 HG23 VAL A 10 9.407 -2.755 2.786 1.00 1.52 H new ATOM 138 N TYR A 11 6.694 -1.103 3.303 1.00 0.92 N ATOM 139 CA TYR A 11 6.011 -0.237 4.262 1.00 1.15 C ATOM 140 C TYR A 11 6.661 1.126 4.327 1.00 1.00 C ATOM 141 O TYR A 11 7.267 1.599 5.290 1.00 1.61 O ATOM 142 CB TYR A 11 5.987 -0.902 5.648 1.00 1.97 C ATOM 143 CG TYR A 11 7.337 -1.411 6.122 1.00 2.55 C ATOM 144 CD1 TYR A 11 7.846 -2.620 5.662 1.00 3.30 C ATOM 145 CD2 TYR A 11 8.103 -0.677 7.020 1.00 2.90 C ATOM 146 CE1 TYR A 11 9.075 -3.084 6.087 1.00 4.26 C ATOM 147 CE2 TYR A 11 9.336 -1.133 7.448 1.00 3.82 C ATOM 148 CZ TYR A 11 9.803 -2.352 7.002 1.00 4.46 C ATOM 149 OH TYR A 11 11.045 -2.793 7.402 1.00 5.54 O ATOM 0 H TYR A 11 7.257 -1.836 3.735 1.00 0.92 H new ATOM 0 HA TYR A 11 4.984 -0.093 3.926 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.607 -0.185 6.375 1.00 1.97 H new ATOM 0 HB3 TYR A 11 5.285 -1.736 5.626 1.00 1.97 H new ATOM 0 HD1 TYR A 11 7.271 -3.206 4.961 1.00 3.30 H new ATOM 0 HD2 TYR A 11 7.728 0.266 7.390 1.00 2.90 H new ATOM 0 HE1 TYR A 11 9.465 -4.016 5.705 1.00 4.26 H new ATOM 0 HE2 TYR A 11 9.930 -0.539 8.127 1.00 3.82 H new ATOM 0 HH TYR A 11 11.424 -2.162 8.049 1.00 5.54 H new ATOM 159 N VAL A 12 6.527 1.826 3.206 1.00 0.59 N ATOM 160 CA VAL A 12 6.982 3.205 3.097 1.00 0.92 C ATOM 161 C VAL A 12 5.808 4.085 2.732 1.00 0.73 C ATOM 162 O VAL A 12 5.444 4.376 1.596 1.00 1.16 O ATOM 163 CB VAL A 12 8.129 3.357 2.063 1.00 1.65 C ATOM 164 CG1 VAL A 12 7.712 2.875 0.678 1.00 2.26 C ATOM 165 CG2 VAL A 12 8.617 4.798 2.006 1.00 2.45 C ATOM 0 H VAL A 12 6.104 1.457 2.355 1.00 0.59 H new ATOM 0 HA VAL A 12 7.387 3.514 4.061 1.00 0.92 H new ATOM 0 HB VAL A 12 8.952 2.724 2.395 1.00 1.65 H new ATOM 0 HG11 VAL A 12 8.543 2.999 -0.016 1.00 2.26 H new ATOM 0 HG12 VAL A 12 7.434 1.822 0.728 1.00 2.26 H new ATOM 0 HG13 VAL A 12 6.860 3.459 0.331 1.00 2.26 H new ATOM 0 HG21 VAL A 12 9.421 4.881 1.275 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.793 5.450 1.715 1.00 2.45 H new ATOM 0 HG23 VAL A 12 8.987 5.096 2.987 1.00 2.45 H new ATOM 175 N PRO A 13 5.108 4.556 3.779 1.00 1.01 N ATOM 176 CA PRO A 13 3.912 5.389 3.610 1.00 1.29 C ATOM 177 C PRO A 13 4.227 6.746 3.034 1.00 1.09 C ATOM 178 O PRO A 13 3.562 7.337 2.178 1.00 1.07 O ATOM 179 CB PRO A 13 3.356 5.517 5.031 1.00 2.06 C ATOM 180 CG PRO A 13 4.520 5.278 5.928 1.00 2.35 C ATOM 181 CD PRO A 13 5.414 4.309 5.204 1.00 1.71 C ATOM 0 HA PRO A 13 3.208 4.946 2.906 1.00 1.29 H new ATOM 0 HB2 PRO A 13 2.926 6.505 5.198 1.00 2.06 H new ATOM 0 HB3 PRO A 13 2.564 4.790 5.211 1.00 2.06 H new ATOM 0 HG2 PRO A 13 5.046 6.209 6.140 1.00 2.35 H new ATOM 0 HG3 PRO A 13 4.197 4.869 6.885 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.466 4.490 5.426 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.202 3.278 5.487 1.00 1.71 H new ATOM 189 N ALA A 14 5.354 7.280 3.508 1.00 1.33 N ATOM 190 CA ALA A 14 5.801 8.626 3.140 1.00 1.64 C ATOM 191 C ALA A 14 5.991 8.750 1.646 1.00 1.58 C ATOM 192 O ALA A 14 5.947 9.797 0.993 1.00 1.81 O ATOM 193 CB ALA A 14 7.089 8.965 3.867 1.00 2.17 C ATOM 0 H ALA A 14 5.979 6.797 4.153 1.00 1.33 H new ATOM 0 HA ALA A 14 5.028 9.334 3.438 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.412 9.967 3.586 1.00 2.17 H new ATOM 0 HB2 ALA A 14 6.920 8.926 4.943 1.00 2.17 H new ATOM 0 HB3 ALA A 14 7.861 8.245 3.595 1.00 2.17 H new ATOM 199 N GLN A 15 6.226 7.591 1.050 1.00 1.44 N ATOM 200 CA GLN A 15 6.411 7.477 -0.387 1.00 1.44 C ATOM 201 C GLN A 15 5.700 6.236 -0.862 1.00 1.09 C ATOM 202 O GLN A 15 6.168 5.361 -1.594 1.00 1.16 O ATOM 203 CB GLN A 15 7.912 7.437 -0.728 1.00 1.84 C ATOM 204 CG GLN A 15 8.222 7.192 -2.202 1.00 2.46 C ATOM 205 CD GLN A 15 7.606 8.223 -3.132 1.00 2.98 C ATOM 206 OE1 GLN A 15 7.437 9.386 -2.769 1.00 3.41 O ATOM 207 NE2 GLN A 15 7.250 7.793 -4.333 1.00 3.57 N ATOM 0 H GLN A 15 6.294 6.704 1.549 1.00 1.44 H new ATOM 0 HA GLN A 15 5.989 8.344 -0.895 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.365 8.382 -0.427 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.385 6.654 -0.136 1.00 1.84 H new ATOM 0 HG2 GLN A 15 9.303 7.189 -2.342 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.862 6.202 -2.481 1.00 2.46 H new ATOM 0 HE21 GLN A 15 7.408 6.820 -4.594 1.00 3.57 H new ATOM 0 HE22 GLN A 15 6.818 8.435 -4.997 1.00 3.57 H new ATOM 216 N ASN A 16 4.456 6.125 -0.384 1.00 0.85 N ATOM 217 CA ASN A 16 3.595 5.000 -0.735 1.00 0.74 C ATOM 218 C ASN A 16 3.292 5.017 -2.216 1.00 0.63 C ATOM 219 O ASN A 16 2.679 5.900 -2.820 1.00 0.65 O ATOM 220 CB ASN A 16 2.294 5.018 0.086 1.00 0.93 C ATOM 221 CG ASN A 16 1.478 6.287 -0.096 1.00 0.87 C ATOM 222 OD1 ASN A 16 2.023 7.372 -0.296 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.161 6.159 -0.028 1.00 1.28 N ATOM 0 H ASN A 16 4.027 6.802 0.246 1.00 0.85 H new ATOM 0 HA ASN A 16 4.125 4.078 -0.496 1.00 0.74 H new ATOM 0 HB2 ASN A 16 1.684 4.160 -0.196 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.539 4.901 1.142 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.438 6.977 -0.143 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.254 5.243 0.139 1.00 1.28 H new ATOM 230 N PRO A 17 3.766 3.954 -2.895 1.00 0.65 N ATOM 231 CA PRO A 17 3.586 3.786 -4.341 1.00 0.61 C ATOM 232 C PRO A 17 2.196 3.330 -4.686 1.00 0.60 C ATOM 233 O PRO A 17 1.700 3.297 -5.815 1.00 0.86 O ATOM 234 CB PRO A 17 4.611 2.710 -4.693 1.00 0.79 C ATOM 235 CG PRO A 17 4.732 1.889 -3.456 1.00 0.94 C ATOM 236 CD PRO A 17 4.529 2.835 -2.304 1.00 0.84 C ATOM 0 HA PRO A 17 3.723 4.718 -4.889 1.00 0.61 H new ATOM 0 HB2 PRO A 17 4.279 2.107 -5.538 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.568 3.150 -4.972 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.987 1.093 -3.442 1.00 0.94 H new ATOM 0 HG3 PRO A 17 5.710 1.411 -3.400 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.979 2.362 -1.490 1.00 0.84 H new ATOM 0 HD3 PRO A 17 5.480 3.173 -1.892 1.00 0.84 H new ATOM 244 N CYS A 18 1.495 2.962 -3.623 1.00 0.52 N ATOM 245 CA CYS A 18 0.135 2.458 -3.724 1.00 0.52 C ATOM 246 C CYS A 18 -0.798 3.626 -3.901 1.00 0.44 C ATOM 247 O CYS A 18 -0.546 4.798 -3.614 1.00 0.49 O ATOM 248 CB CYS A 18 -0.219 1.669 -2.464 1.00 0.71 C ATOM 249 SG CYS A 18 -1.640 0.549 -2.656 1.00 1.03 S ATOM 0 H CYS A 18 1.853 3.005 -2.669 1.00 0.52 H new ATOM 0 HA CYS A 18 0.042 1.790 -4.580 1.00 0.52 H new ATOM 0 HB2 CYS A 18 0.650 1.086 -2.159 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -0.431 2.371 -1.658 1.00 0.71 H new ATOM 254 N CYS A 19 -1.969 3.304 -4.437 1.00 0.43 N ATOM 255 CA CYS A 19 -2.968 4.317 -4.756 1.00 0.44 C ATOM 256 C CYS A 19 -3.518 4.909 -3.489 1.00 0.40 C ATOM 257 O CYS A 19 -3.650 4.329 -2.410 1.00 0.41 O ATOM 258 CB CYS A 19 -4.085 3.702 -5.597 1.00 0.56 C ATOM 259 SG CYS A 19 -4.709 4.796 -6.916 1.00 1.12 S ATOM 0 H CYS A 19 -2.250 2.349 -4.660 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.501 5.114 -5.335 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -3.720 2.779 -6.047 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -4.913 3.432 -4.941 1.00 0.56 H new ATOM 264 N ARG A 20 -3.872 6.181 -3.620 1.00 0.50 N ATOM 265 CA ARG A 20 -4.367 6.972 -2.495 1.00 0.57 C ATOM 266 C ARG A 20 -5.670 6.408 -2.008 1.00 0.49 C ATOM 267 O ARG A 20 -6.669 6.190 -2.697 1.00 0.63 O ATOM 268 CB ARG A 20 -4.519 8.443 -2.892 1.00 0.81 C ATOM 269 CG ARG A 20 -3.229 9.248 -2.779 1.00 1.60 C ATOM 270 CD ARG A 20 -2.060 8.571 -3.484 1.00 2.27 C ATOM 271 NE ARG A 20 -2.272 8.443 -4.926 1.00 2.90 N ATOM 272 CZ ARG A 20 -1.285 8.252 -5.803 1.00 3.86 C ATOM 273 NH1 ARG A 20 -0.034 8.126 -5.386 1.00 4.34 N ATOM 274 NH2 ARG A 20 -1.546 8.162 -7.100 1.00 4.72 N ATOM 0 H ARG A 20 -3.826 6.693 -4.501 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.642 6.922 -1.683 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -4.881 8.497 -3.919 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.280 8.903 -2.261 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -3.383 10.239 -3.206 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -2.983 9.389 -1.727 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -1.150 9.144 -3.303 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -1.904 7.582 -3.054 1.00 2.27 H new ATOM 0 HE ARG A 20 -3.227 8.503 -5.280 1.00 2.90 H new ATOM 0 HH11 ARG A 20 0.179 8.175 -4.390 1.00 4.34 H new ATOM 0 HH12 ARG A 20 0.716 7.980 -6.061 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -2.507 8.239 -7.433 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -0.786 8.016 -7.764 1.00 4.72 H new ATOM 288 N GLY A 21 -5.666 6.146 -0.708 1.00 0.42 N ATOM 289 CA GLY A 21 -6.761 5.440 -0.073 1.00 0.43 C ATOM 290 C GLY A 21 -6.366 4.014 0.248 1.00 0.40 C ATOM 291 O GLY A 21 -7.083 3.290 0.947 1.00 0.55 O ATOM 0 H GLY A 21 -4.913 6.414 -0.075 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.051 5.957 0.842 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.631 5.442 -0.730 1.00 0.43 H new ATOM 295 N LEU A 22 -5.215 3.620 -0.284 1.00 0.31 N ATOM 296 CA LEU A 22 -4.645 2.308 -0.043 1.00 0.33 C ATOM 297 C LEU A 22 -3.308 2.508 0.620 1.00 0.39 C ATOM 298 O LEU A 22 -2.461 3.345 0.289 1.00 0.50 O ATOM 299 CB LEU A 22 -4.478 1.556 -1.368 1.00 0.38 C ATOM 300 CG LEU A 22 -5.642 1.695 -2.360 1.00 0.48 C ATOM 301 CD1 LEU A 22 -5.310 1.007 -3.671 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.924 1.122 -1.784 1.00 1.15 C ATOM 0 H LEU A 22 -4.651 4.208 -0.898 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.299 1.716 0.597 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.567 1.908 -1.853 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.335 0.498 -1.149 1.00 0.38 H new ATOM 0 HG LEU A 22 -5.794 2.758 -2.546 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -6.147 1.116 -4.361 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.420 1.462 -4.105 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.125 -0.052 -3.490 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.731 1.235 -2.509 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.782 0.065 -1.561 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -7.182 1.655 -0.869 1.00 1.15 H new ATOM 314 N GLN A 23 -3.075 1.701 1.644 1.00 0.43 N ATOM 315 CA GLN A 23 -1.884 1.859 2.467 1.00 0.54 C ATOM 316 C GLN A 23 -1.079 0.594 2.471 1.00 0.41 C ATOM 317 O GLN A 23 -1.479 -0.524 2.805 1.00 0.42 O ATOM 318 CB GLN A 23 -2.255 2.270 3.895 1.00 0.76 C ATOM 319 CG GLN A 23 -2.864 3.664 3.981 1.00 1.45 C ATOM 320 CD GLN A 23 -3.099 4.121 5.406 1.00 2.11 C ATOM 321 OE1 GLN A 23 -4.166 3.901 5.976 1.00 2.66 O ATOM 322 NE2 GLN A 23 -2.108 4.771 5.994 1.00 2.84 N ATOM 0 H GLN A 23 -3.689 0.936 1.924 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.275 2.654 2.037 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.961 1.547 4.302 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -1.363 2.231 4.520 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -2.204 4.374 3.482 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -3.811 3.675 3.441 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.236 4.936 5.490 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -2.216 5.107 6.951 1.00 2.84 H new ATOM 331 N CYS A 24 0.167 0.780 2.050 1.00 0.46 N ATOM 332 CA CYS A 24 1.142 -0.303 1.987 1.00 0.44 C ATOM 333 C CYS A 24 1.532 -0.747 3.368 1.00 0.40 C ATOM 334 O CYS A 24 2.180 -0.090 4.186 1.00 0.57 O ATOM 335 CB CYS A 24 2.394 0.138 1.224 1.00 0.61 C ATOM 336 SG CYS A 24 2.188 0.228 -0.582 1.00 1.14 S ATOM 0 H CYS A 24 0.529 1.683 1.744 1.00 0.46 H new ATOM 0 HA CYS A 24 0.678 -1.137 1.460 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.701 1.118 1.591 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.204 -0.555 1.450 1.00 0.61 H new ATOM 341 N ARG A 25 1.102 -1.964 3.665 1.00 0.35 N ATOM 342 CA ARG A 25 1.518 -2.654 4.869 1.00 0.45 C ATOM 343 C ARG A 25 2.717 -3.480 4.499 1.00 0.43 C ATOM 344 O ARG A 25 2.976 -3.867 3.363 1.00 0.56 O ATOM 345 CB ARG A 25 0.385 -3.538 5.400 1.00 0.57 C ATOM 346 CG ARG A 25 0.574 -3.975 6.843 1.00 1.37 C ATOM 347 CD ARG A 25 -0.560 -4.871 7.308 1.00 1.70 C ATOM 348 NE ARG A 25 -0.548 -5.062 8.756 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.383 -5.868 9.412 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.266 -6.605 8.751 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.316 -5.949 10.729 1.00 3.76 N ATOM 0 H ARG A 25 0.458 -2.496 3.079 1.00 0.35 H new ATOM 0 HA ARG A 25 1.766 -1.948 5.662 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.557 -2.996 5.315 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.302 -4.423 4.770 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.521 -4.505 6.942 1.00 1.37 H new ATOM 0 HG3 ARG A 25 0.631 -3.096 7.485 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -1.513 -4.435 7.008 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -0.483 -5.840 6.814 1.00 1.70 H new ATOM 0 HE ARG A 25 0.143 -4.546 9.300 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -2.310 -6.558 7.733 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -2.901 -7.219 9.261 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -0.627 -5.396 11.240 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.953 -6.564 11.235 1.00 3.76 H new ATOM 365 N TYR A 26 3.528 -3.761 5.520 1.00 0.57 N ATOM 366 CA TYR A 26 4.791 -4.495 5.352 1.00 0.66 C ATOM 367 C TYR A 26 4.606 -5.737 4.508 1.00 0.54 C ATOM 368 O TYR A 26 4.287 -6.857 4.911 1.00 0.68 O ATOM 369 CB TYR A 26 5.400 -4.848 6.718 1.00 0.94 C ATOM 370 CG TYR A 26 4.385 -5.028 7.829 1.00 1.57 C ATOM 371 CD1 TYR A 26 3.964 -3.939 8.579 1.00 2.34 C ATOM 372 CD2 TYR A 26 3.856 -6.277 8.131 1.00 2.25 C ATOM 373 CE1 TYR A 26 3.043 -4.085 9.594 1.00 3.40 C ATOM 374 CE2 TYR A 26 2.931 -6.430 9.149 1.00 3.35 C ATOM 375 CZ TYR A 26 2.530 -5.331 9.877 1.00 3.83 C ATOM 376 OH TYR A 26 1.607 -5.471 10.888 1.00 5.02 O ATOM 0 H TYR A 26 3.333 -3.489 6.484 1.00 0.57 H new ATOM 0 HA TYR A 26 5.485 -3.841 4.824 1.00 0.66 H new ATOM 0 HB2 TYR A 26 5.978 -5.767 6.618 1.00 0.94 H new ATOM 0 HB3 TYR A 26 6.099 -4.062 7.005 1.00 0.94 H new ATOM 0 HD1 TYR A 26 4.365 -2.960 8.364 1.00 2.34 H new ATOM 0 HD2 TYR A 26 4.171 -7.140 7.563 1.00 2.25 H new ATOM 0 HE1 TYR A 26 2.725 -3.225 10.165 1.00 3.40 H new ATOM 0 HE2 TYR A 26 2.526 -7.406 9.372 1.00 3.35 H new ATOM 0 HH TYR A 26 1.342 -6.412 10.961 1.00 5.02 H new ATOM 386 N GLY A 27 4.818 -5.511 3.212 1.00 0.43 N ATOM 387 CA GLY A 27 4.718 -6.568 2.227 1.00 0.42 C ATOM 388 C GLY A 27 3.643 -6.287 1.192 1.00 0.34 C ATOM 389 O GLY A 27 3.893 -6.365 -0.017 1.00 0.39 O ATOM 0 H GLY A 27 5.061 -4.598 2.826 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.679 -6.688 1.727 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.499 -7.511 2.729 1.00 0.42 H new ATOM 393 N LYS A 28 2.462 -5.910 1.666 1.00 0.32 N ATOM 394 CA LYS A 28 1.300 -5.763 0.802 1.00 0.38 C ATOM 395 C LYS A 28 0.534 -4.526 1.176 1.00 0.29 C ATOM 396 O LYS A 28 0.338 -4.109 2.319 1.00 0.28 O ATOM 397 CB LYS A 28 0.385 -6.992 0.913 1.00 0.60 C ATOM 398 CG LYS A 28 -0.210 -7.203 2.303 1.00 0.68 C ATOM 399 CD LYS A 28 -1.328 -8.238 2.281 1.00 1.17 C ATOM 400 CE LYS A 28 -0.808 -9.638 2.003 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.215 -10.275 3.213 1.00 2.20 N ATOM 0 H LYS A 28 2.285 -5.700 2.648 1.00 0.32 H new ATOM 0 HA LYS A 28 1.646 -5.676 -0.228 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.427 -6.893 0.193 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.952 -7.880 0.634 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.573 -7.526 2.990 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.596 -6.257 2.682 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.848 -8.229 3.239 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -2.058 -7.965 1.519 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.624 -10.259 1.632 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -0.057 -9.594 1.214 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 0.125 -11.228 2.972 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 0.581 -9.699 3.554 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -0.937 -10.343 3.958 1.00 2.20 H new ATOM 415 N CYS A 29 0.050 -3.876 0.128 1.00 0.32 N ATOM 416 CA CYS A 29 -0.819 -2.721 0.280 1.00 0.33 C ATOM 417 C CYS A 29 -2.202 -3.206 0.594 1.00 0.34 C ATOM 418 O CYS A 29 -2.756 -4.184 0.088 1.00 0.52 O ATOM 419 CB CYS A 29 -0.837 -1.872 -0.994 1.00 0.48 C ATOM 420 SG CYS A 29 -1.805 -0.335 -0.837 1.00 0.95 S ATOM 0 H CYS A 29 0.246 -4.131 -0.840 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.445 -2.094 1.089 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.188 -1.619 -1.266 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -1.246 -2.467 -1.811 1.00 0.48 H new ATOM 425 N LEU A 30 -2.817 -2.491 1.523 1.00 0.32 N ATOM 426 CA LEU A 30 -4.165 -2.801 1.961 1.00 0.38 C ATOM 427 C LEU A 30 -5.094 -1.680 1.594 1.00 0.33 C ATOM 428 O LEU A 30 -4.859 -0.469 1.699 1.00 0.45 O ATOM 429 CB LEU A 30 -4.208 -3.045 3.473 1.00 0.53 C ATOM 430 CG LEU A 30 -3.426 -4.265 3.970 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.531 -4.382 5.480 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.929 -5.539 3.304 1.00 1.19 C ATOM 0 H LEU A 30 -2.399 -1.687 1.990 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.487 -3.714 1.459 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.822 -2.159 3.977 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.249 -3.156 3.775 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.378 -4.130 3.702 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.970 -5.254 5.817 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -3.121 -3.485 5.944 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.577 -4.492 5.765 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.359 -6.392 3.673 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.984 -5.680 3.538 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.804 -5.459 2.224 1.00 1.19 H new ATOM 444 N VAL A 31 -6.254 -2.111 1.112 1.00 0.44 N ATOM 445 CA VAL A 31 -7.333 -1.201 0.777 1.00 0.51 C ATOM 446 C VAL A 31 -7.955 -0.677 2.050 1.00 0.58 C ATOM 447 O VAL A 31 -8.757 -1.277 2.774 1.00 0.86 O ATOM 448 CB VAL A 31 -8.393 -1.884 -0.127 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.929 -3.160 0.510 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.531 -0.924 -0.459 1.00 1.54 C ATOM 0 H VAL A 31 -6.468 -3.094 0.945 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.926 -0.365 0.208 1.00 0.51 H new ATOM 0 HB VAL A 31 -7.900 -2.160 -1.059 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.669 -3.613 -0.150 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.108 -3.860 0.669 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.393 -2.922 1.467 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.259 -1.429 -1.094 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -10.015 -0.601 0.463 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.133 -0.055 -0.984 1.00 1.54 H new ATOM 460 N GLN A 32 -7.528 0.538 2.376 1.00 0.61 N ATOM 461 CA GLN A 32 -7.966 1.211 3.595 1.00 0.89 C ATOM 462 C GLN A 32 -9.384 1.670 3.418 1.00 1.12 C ATOM 463 O GLN A 32 -10.323 1.455 4.186 1.00 1.44 O ATOM 464 CB GLN A 32 -7.046 2.396 3.912 1.00 1.14 C ATOM 465 CG GLN A 32 -7.191 2.940 5.329 1.00 1.54 C ATOM 466 CD GLN A 32 -6.750 1.947 6.397 1.00 2.11 C ATOM 467 OE1 GLN A 32 -6.891 0.734 6.240 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.197 2.455 7.487 1.00 2.71 N ATOM 0 H GLN A 32 -6.875 1.080 1.810 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.916 0.517 4.434 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -6.012 2.090 3.757 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.250 3.199 3.204 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -6.602 3.852 5.424 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -8.232 3.213 5.502 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.096 3.465 7.584 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -5.872 1.836 8.230 1.00 2.71 H new