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 Single : A 6 HIS : no HE2:sc= -1.07 X(o=-1.1,f=-0.92) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.818 K(o=-0.82,f=-0.022) USER MOD Single : A 16 ASN : amide:sc= -0.833! C(o=-0.83!,f=-13!) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.696 X(o=-0.7,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.007 2.853 -9.918 1.00 1.05 N ATOM 14 CA CYS A 2 0.030 2.947 -8.465 1.00 0.76 C ATOM 15 C CYS A 2 -0.157 1.578 -7.868 1.00 0.64 C ATOM 16 O CYS A 2 -0.672 0.604 -8.431 1.00 0.82 O ATOM 17 CB CYS A 2 -1.067 3.893 -7.962 1.00 0.94 C ATOM 18 SG CYS A 2 -2.764 3.245 -8.152 1.00 0.92 S ATOM 0 HA CYS A 2 0.997 3.346 -8.160 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -0.889 4.109 -6.909 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -0.989 4.838 -8.499 1.00 0.94 H new ATOM 23 N GLY A 3 0.319 1.472 -6.631 1.00 0.51 N ATOM 24 CA GLY A 3 0.086 0.282 -5.840 1.00 0.60 C ATOM 25 C GLY A 3 -1.389 0.090 -5.567 1.00 0.51 C ATOM 26 O GLY A 3 -2.106 1.057 -5.284 1.00 0.55 O ATOM 0 H GLY A 3 0.865 2.195 -6.162 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.478 -0.589 -6.364 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.627 0.357 -4.897 1.00 0.60 H new ATOM 30 N ILE A 4 -1.838 -1.149 -5.662 1.00 0.46 N ATOM 31 CA ILE A 4 -3.252 -1.469 -5.551 1.00 0.44 C ATOM 32 C ILE A 4 -3.521 -2.319 -4.335 1.00 0.39 C ATOM 33 O ILE A 4 -2.678 -2.806 -3.581 1.00 0.41 O ATOM 34 CB ILE A 4 -3.758 -2.204 -6.807 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.834 -3.381 -7.134 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.858 -1.240 -7.981 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.304 -4.224 -8.300 1.00 0.75 C ATOM 0 H ILE A 4 -1.237 -1.958 -5.817 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.788 -0.525 -5.453 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.755 -2.598 -6.612 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.838 -2.998 -7.354 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.744 -4.016 -6.252 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.217 -1.774 -8.861 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.554 -0.438 -7.735 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.875 -0.817 -8.189 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.598 -5.037 -8.470 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.287 -4.638 -8.076 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.366 -3.605 -9.195 1.00 0.75 H new ATOM 49 N LEU A 5 -4.825 -2.544 -4.163 1.00 0.45 N ATOM 50 CA LEU A 5 -5.405 -3.193 -2.977 1.00 0.57 C ATOM 51 C LEU A 5 -4.873 -4.589 -2.741 1.00 0.54 C ATOM 52 O LEU A 5 -5.136 -5.291 -1.766 1.00 0.78 O ATOM 53 CB LEU A 5 -6.929 -3.259 -3.117 1.00 0.72 C ATOM 54 CG LEU A 5 -7.450 -4.172 -4.236 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.926 -4.468 -4.038 1.00 1.02 C ATOM 56 CD2 LEU A 5 -7.221 -3.544 -5.608 1.00 1.25 C ATOM 0 H LEU A 5 -5.524 -2.276 -4.856 1.00 0.45 H new ATOM 0 HA LEU A 5 -5.117 -2.586 -2.119 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -7.349 -3.598 -2.170 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.305 -2.251 -3.290 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.893 -5.108 -4.190 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.278 -5.116 -4.840 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -9.072 -4.965 -3.079 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.489 -3.535 -4.052 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -7.599 -4.212 -6.382 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -7.746 -2.590 -5.664 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -6.154 -3.381 -5.760 1.00 1.25 H new ATOM 68 N HIS A 6 -4.090 -5.060 -3.702 1.00 0.45 N ATOM 69 CA HIS A 6 -3.437 -6.359 -3.576 1.00 0.63 C ATOM 70 C HIS A 6 -2.138 -6.353 -4.332 1.00 0.57 C ATOM 71 O HIS A 6 -1.766 -7.197 -5.145 1.00 0.79 O ATOM 72 CB HIS A 6 -4.349 -7.512 -4.044 1.00 0.86 C ATOM 73 CG HIS A 6 -4.867 -7.396 -5.450 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.153 -7.796 -6.558 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.044 -6.924 -5.920 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.869 -7.570 -7.643 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.019 -7.039 -7.285 1.00 1.17 N ATOM 0 H HIS A 6 -3.891 -4.567 -4.573 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.231 -6.533 -2.520 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.797 -8.448 -3.954 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.200 -7.577 -3.366 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -3.218 -8.203 -6.542 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.856 -6.529 -5.327 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.563 -7.785 -8.656 1.00 1.23 H new ATOM 86 N ASP A 7 -1.377 -5.301 -4.060 1.00 0.37 N ATOM 87 CA ASP A 7 -0.044 -5.153 -4.631 1.00 0.33 C ATOM 88 C ASP A 7 0.971 -5.203 -3.524 1.00 0.31 C ATOM 89 O ASP A 7 0.885 -4.611 -2.450 1.00 0.44 O ATOM 90 CB ASP A 7 0.082 -3.840 -5.406 1.00 0.39 C ATOM 91 CG ASP A 7 1.437 -3.690 -6.064 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.769 -4.516 -6.944 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.178 -2.757 -5.703 1.00 0.97 O ATOM 0 H ASP A 7 -1.660 -4.537 -3.447 1.00 0.37 H new ATOM 0 HA ASP A 7 0.133 -5.969 -5.332 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.696 -3.794 -6.168 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.085 -3.003 -4.728 1.00 0.39 H new ATOM 98 N ASN A 8 2.009 -5.992 -3.779 1.00 0.37 N ATOM 99 CA ASN A 8 3.092 -6.169 -2.811 1.00 0.39 C ATOM 100 C ASN A 8 3.982 -4.952 -2.811 1.00 0.41 C ATOM 101 O ASN A 8 4.434 -4.391 -3.813 1.00 0.57 O ATOM 102 CB ASN A 8 3.911 -7.427 -3.127 1.00 0.55 C ATOM 103 CG ASN A 8 3.122 -8.713 -2.951 1.00 1.40 C ATOM 104 OD1 ASN A 8 2.202 -8.792 -2.136 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.480 -9.737 -3.709 1.00 2.19 N ATOM 0 H ASN A 8 2.126 -6.519 -4.644 1.00 0.37 H new ATOM 0 HA ASN A 8 2.654 -6.292 -1.821 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.274 -7.368 -4.153 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.788 -7.454 -2.480 1.00 0.55 H new ATOM 0 HD21 ASN A 8 2.989 -10.627 -3.629 1.00 2.19 H new ATOM 0 HD22 ASN A 8 4.247 -9.636 -4.374 1.00 2.19 H new ATOM 112 N CYS A 9 4.272 -4.496 -1.594 1.00 0.34 N ATOM 113 CA CYS A 9 5.066 -3.285 -1.401 1.00 0.41 C ATOM 114 C CYS A 9 5.605 -3.234 0.007 1.00 0.44 C ATOM 115 O CYS A 9 5.198 -3.899 0.961 1.00 0.62 O ATOM 116 CB CYS A 9 4.216 -2.038 -1.690 1.00 0.59 C ATOM 117 SG CYS A 9 2.778 -1.824 -0.582 1.00 1.11 S ATOM 0 H CYS A 9 3.970 -4.945 -0.730 1.00 0.34 H new ATOM 0 HA CYS A 9 5.905 -3.304 -2.097 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.851 -1.156 -1.614 1.00 0.59 H new ATOM 0 HB3 CYS A 9 3.861 -2.087 -2.719 1.00 0.59 H new ATOM 122 N VAL A 10 6.624 -2.390 0.163 1.00 0.51 N ATOM 123 CA VAL A 10 7.233 -2.149 1.469 1.00 0.66 C ATOM 124 C VAL A 10 6.565 -0.966 2.122 1.00 0.62 C ATOM 125 O VAL A 10 6.043 -0.020 1.534 1.00 0.93 O ATOM 126 CB VAL A 10 8.758 -1.909 1.370 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.468 -3.170 0.902 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.079 -0.744 0.443 1.00 1.52 C ATOM 0 H VAL A 10 7.045 -1.861 -0.601 1.00 0.51 H new ATOM 0 HA VAL A 10 7.088 -3.044 2.075 1.00 0.66 H new ATOM 0 HB VAL A 10 9.118 -1.653 2.366 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.540 -2.982 0.838 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.283 -3.976 1.611 1.00 1.70 H new ATOM 0 HG13 VAL A 10 9.091 -3.457 -0.080 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.159 -0.603 0.396 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.698 -0.958 -0.555 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.611 0.164 0.824 1.00 1.52 H new ATOM 138 N TYR A 11 6.583 -1.012 3.451 1.00 0.92 N ATOM 139 CA TYR A 11 5.861 -0.047 4.278 1.00 1.15 C ATOM 140 C TYR A 11 6.532 1.310 4.219 1.00 1.00 C ATOM 141 O TYR A 11 7.247 1.811 5.087 1.00 1.61 O ATOM 142 CB TYR A 11 5.762 -0.553 5.730 1.00 1.97 C ATOM 143 CG TYR A 11 7.081 -0.580 6.484 1.00 2.55 C ATOM 144 CD1 TYR A 11 8.141 -1.375 6.062 1.00 2.90 C ATOM 145 CD2 TYR A 11 7.262 0.201 7.619 1.00 3.30 C ATOM 146 CE1 TYR A 11 9.342 -1.385 6.747 1.00 3.82 C ATOM 147 CE2 TYR A 11 8.457 0.194 8.308 1.00 4.26 C ATOM 148 CZ TYR A 11 9.493 -0.596 7.871 1.00 4.46 C ATOM 149 OH TYR A 11 10.683 -0.599 8.561 1.00 5.54 O ATOM 0 H TYR A 11 7.095 -1.715 3.984 1.00 0.92 H new ATOM 0 HA TYR A 11 4.849 0.061 3.887 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.061 0.080 6.274 1.00 1.97 H new ATOM 0 HB3 TYR A 11 5.343 -1.559 5.722 1.00 1.97 H new ATOM 0 HD1 TYR A 11 8.024 -1.995 5.185 1.00 2.90 H new ATOM 0 HD2 TYR A 11 6.452 0.825 7.968 1.00 3.30 H new ATOM 0 HE1 TYR A 11 10.157 -2.006 6.405 1.00 3.82 H new ATOM 0 HE2 TYR A 11 8.578 0.808 9.188 1.00 4.26 H new ATOM 0 HH TYR A 11 10.620 0.012 9.325 1.00 5.54 H new ATOM 159 N VAL A 12 6.298 1.979 3.096 1.00 0.59 N ATOM 160 CA VAL A 12 6.835 3.321 2.885 1.00 0.92 C ATOM 161 C VAL A 12 5.731 4.267 2.469 1.00 0.73 C ATOM 162 O VAL A 12 5.588 4.765 1.353 1.00 1.16 O ATOM 163 CB VAL A 12 7.981 3.337 1.838 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.215 2.640 2.392 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.548 2.678 0.535 1.00 2.45 C ATOM 0 H VAL A 12 5.743 1.618 2.320 1.00 0.59 H new ATOM 0 HA VAL A 12 7.258 3.654 3.833 1.00 0.92 H new ATOM 0 HB VAL A 12 8.225 4.378 1.627 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.010 2.660 1.646 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.550 3.155 3.293 1.00 2.26 H new ATOM 0 HG13 VAL A 12 8.971 1.606 2.635 1.00 2.26 H new ATOM 0 HG21 VAL A 12 8.372 2.705 -0.178 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.268 1.642 0.727 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.694 3.215 0.122 1.00 2.45 H new ATOM 175 N PRO A 13 4.846 4.575 3.442 1.00 1.01 N ATOM 176 CA PRO A 13 3.714 5.491 3.224 1.00 1.29 C ATOM 177 C PRO A 13 4.173 6.865 2.813 1.00 1.09 C ATOM 178 O PRO A 13 3.581 7.624 2.043 1.00 1.07 O ATOM 179 CB PRO A 13 3.018 5.547 4.587 1.00 2.06 C ATOM 180 CG PRO A 13 3.462 4.315 5.295 1.00 2.35 C ATOM 181 CD PRO A 13 4.865 4.062 4.824 1.00 1.71 C ATOM 0 HA PRO A 13 3.063 5.147 2.420 1.00 1.29 H new ATOM 0 HB2 PRO A 13 3.301 6.443 5.139 1.00 2.06 H new ATOM 0 HB3 PRO A 13 1.934 5.570 4.476 1.00 2.06 H new ATOM 0 HG2 PRO A 13 3.430 4.451 6.376 1.00 2.35 H new ATOM 0 HG3 PRO A 13 2.812 3.472 5.060 1.00 2.35 H new ATOM 0 HD2 PRO A 13 5.598 4.584 5.439 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.118 3.002 4.858 1.00 1.71 H new ATOM 189 N ALA A 14 5.342 7.214 3.357 1.00 1.33 N ATOM 190 CA ALA A 14 5.991 8.500 3.080 1.00 1.64 C ATOM 191 C ALA A 14 6.085 8.732 1.595 1.00 1.58 C ATOM 192 O ALA A 14 5.880 9.797 1.010 1.00 1.81 O ATOM 193 CB ALA A 14 7.374 8.532 3.705 1.00 2.17 C ATOM 0 H ALA A 14 5.864 6.617 3.999 1.00 1.33 H new ATOM 0 HA ALA A 14 5.388 9.296 3.517 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.847 9.491 3.493 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.289 8.400 4.784 1.00 2.17 H new ATOM 0 HB3 ALA A 14 7.981 7.728 3.288 1.00 2.17 H new ATOM 199 N GLN A 15 6.403 7.637 0.915 1.00 1.44 N ATOM 200 CA GLN A 15 6.506 7.631 -0.537 1.00 1.44 C ATOM 201 C GLN A 15 5.578 6.581 -1.075 1.00 1.09 C ATOM 202 O GLN A 15 5.863 5.727 -1.915 1.00 1.16 O ATOM 203 CB GLN A 15 7.946 7.346 -0.988 1.00 1.84 C ATOM 204 CG GLN A 15 8.984 8.271 -0.372 1.00 2.46 C ATOM 205 CD GLN A 15 8.733 9.739 -0.668 1.00 2.98 C ATOM 206 OE1 GLN A 15 9.055 10.606 0.141 1.00 3.41 O ATOM 207 NE2 GLN A 15 8.166 10.031 -1.828 1.00 3.57 N ATOM 0 H GLN A 15 6.595 6.735 1.351 1.00 1.44 H new ATOM 0 HA GLN A 15 6.229 8.612 -0.922 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.197 6.316 -0.735 1.00 1.84 H new ATOM 0 HB3 GLN A 15 7.999 7.430 -2.073 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.997 8.123 0.708 1.00 2.46 H new ATOM 0 HG3 GLN A 15 9.971 7.996 -0.744 1.00 2.46 H new ATOM 0 HE21 GLN A 15 7.913 9.284 -2.474 1.00 3.57 H new ATOM 0 HE22 GLN A 15 7.983 11.003 -2.076 1.00 3.57 H new ATOM 216 N ASN A 16 4.359 6.637 -0.523 1.00 0.85 N ATOM 217 CA ASN A 16 3.300 5.667 -0.821 1.00 0.74 C ATOM 218 C ASN A 16 3.141 5.507 -2.313 1.00 0.63 C ATOM 219 O ASN A 16 2.743 6.377 -3.097 1.00 0.65 O ATOM 220 CB ASN A 16 1.976 6.123 -0.191 1.00 0.93 C ATOM 221 CG ASN A 16 0.907 5.040 -0.184 1.00 0.87 C ATOM 222 OD1 ASN A 16 0.884 4.158 -1.042 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.011 5.101 0.794 1.00 1.28 N ATOM 0 H ASN A 16 4.080 7.357 0.143 1.00 0.85 H new ATOM 0 HA ASN A 16 3.578 4.702 -0.396 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.162 6.447 0.833 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.602 6.989 -0.736 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.729 4.401 0.852 1.00 1.28 H new ATOM 0 HD22 ASN A 16 0.063 5.847 1.487 1.00 1.28 H new ATOM 230 N PRO A 17 3.491 4.294 -2.784 1.00 0.65 N ATOM 231 CA PRO A 17 3.425 3.945 -4.207 1.00 0.61 C ATOM 232 C PRO A 17 2.017 3.661 -4.660 1.00 0.60 C ATOM 233 O PRO A 17 1.616 3.667 -5.825 1.00 0.86 O ATOM 234 CB PRO A 17 4.274 2.678 -4.292 1.00 0.79 C ATOM 235 CG PRO A 17 4.126 2.039 -2.954 1.00 0.94 C ATOM 236 CD PRO A 17 3.997 3.169 -1.968 1.00 0.84 C ATOM 0 HA PRO A 17 3.773 4.757 -4.846 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.925 2.019 -5.087 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.317 2.913 -4.507 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.248 1.393 -2.925 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.989 1.415 -2.722 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.308 2.919 -1.161 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.955 3.409 -1.507 1.00 0.84 H new ATOM 244 N CYS A 18 1.187 3.390 -3.659 1.00 0.52 N ATOM 245 CA CYS A 18 -0.205 3.024 -3.880 1.00 0.52 C ATOM 246 C CYS A 18 -1.020 4.255 -4.144 1.00 0.44 C ATOM 247 O CYS A 18 -0.688 5.415 -3.878 1.00 0.49 O ATOM 248 CB CYS A 18 -0.760 2.283 -2.661 1.00 0.71 C ATOM 249 SG CYS A 18 0.135 0.751 -2.257 1.00 1.03 S ATOM 0 H CYS A 18 1.459 3.418 -2.676 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.261 2.364 -4.746 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.728 2.949 -1.798 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.808 2.043 -2.840 1.00 0.71 H new ATOM 254 N CYS A 19 -2.183 4.008 -4.735 1.00 0.43 N ATOM 255 CA CYS A 19 -3.155 5.069 -4.948 1.00 0.44 C ATOM 256 C CYS A 19 -3.692 5.524 -3.617 1.00 0.40 C ATOM 257 O CYS A 19 -3.913 4.804 -2.635 1.00 0.41 O ATOM 258 CB CYS A 19 -4.291 4.608 -5.859 1.00 0.56 C ATOM 259 SG CYS A 19 -3.952 4.813 -7.645 1.00 1.12 S ATOM 0 H CYS A 19 -2.473 3.090 -5.072 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.660 5.904 -5.445 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.498 3.557 -5.659 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.193 5.165 -5.606 1.00 0.56 H new ATOM 264 N ARG A 20 -3.906 6.838 -3.567 1.00 0.50 N ATOM 265 CA ARG A 20 -4.334 7.523 -2.348 1.00 0.57 C ATOM 266 C ARG A 20 -5.648 6.969 -1.885 1.00 0.49 C ATOM 267 O ARG A 20 -6.722 7.033 -2.490 1.00 0.63 O ATOM 268 CB ARG A 20 -4.441 9.034 -2.578 1.00 0.81 C ATOM 269 CG ARG A 20 -3.120 9.691 -2.923 1.00 1.60 C ATOM 270 CD ARG A 20 -2.100 9.496 -1.814 1.00 2.27 C ATOM 271 NE ARG A 20 -0.774 9.983 -2.192 1.00 2.90 N ATOM 272 CZ ARG A 20 0.266 10.034 -1.361 1.00 3.86 C ATOM 273 NH1 ARG A 20 0.133 9.664 -0.093 1.00 4.34 N ATOM 274 NH2 ARG A 20 1.440 10.464 -1.802 1.00 4.72 N ATOM 0 H ARG A 20 -3.788 7.457 -4.369 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.585 7.353 -1.575 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.151 9.221 -3.383 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.846 9.502 -1.681 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -2.735 9.272 -3.852 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.275 10.756 -3.094 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -2.435 10.018 -0.918 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -2.038 8.437 -1.561 1.00 2.27 H new ATOM 0 HE ARG A 20 -0.637 10.303 -3.151 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -0.770 9.338 0.251 1.00 4.34 H new ATOM 0 HH12 ARG A 20 0.934 9.706 0.537 1.00 4.34 H new ATOM 0 HH21 ARG A 20 1.544 10.754 -2.774 1.00 4.72 H new ATOM 0 HH22 ARG A 20 2.239 10.505 -1.169 1.00 4.72 H new ATOM 288 N GLY A 21 -5.561 6.369 -0.710 1.00 0.42 N ATOM 289 CA GLY A 21 -6.690 5.679 -0.129 1.00 0.43 C ATOM 290 C GLY A 21 -6.339 4.244 0.190 1.00 0.40 C ATOM 291 O GLY A 21 -7.102 3.535 0.850 1.00 0.55 O ATOM 0 H GLY A 21 -4.715 6.348 -0.141 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.006 6.191 0.780 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.533 5.707 -0.820 1.00 0.43 H new ATOM 295 N LEU A 22 -5.174 3.817 -0.293 1.00 0.31 N ATOM 296 CA LEU A 22 -4.671 2.478 -0.033 1.00 0.33 C ATOM 297 C LEU A 22 -3.512 2.550 0.928 1.00 0.39 C ATOM 298 O LEU A 22 -2.627 3.415 0.942 1.00 0.50 O ATOM 299 CB LEU A 22 -4.247 1.810 -1.343 1.00 0.38 C ATOM 300 CG LEU A 22 -5.360 1.679 -2.389 1.00 0.48 C ATOM 301 CD1 LEU A 22 -4.810 1.102 -3.682 1.00 1.25 C ATOM 302 CD2 LEU A 22 -6.496 0.812 -1.863 1.00 1.15 C ATOM 0 H LEU A 22 -4.559 4.389 -0.872 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.462 1.877 0.416 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.426 2.381 -1.776 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.860 0.816 -1.119 1.00 0.38 H new ATOM 0 HG LEU A 22 -5.754 2.675 -2.592 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -5.614 1.016 -4.413 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -4.033 1.760 -4.072 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -4.388 0.116 -3.490 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -7.275 0.733 -2.622 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -6.116 -0.182 -1.628 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -6.912 1.264 -0.962 1.00 1.15 H new ATOM 314 N GLN A 23 -3.512 1.566 1.815 1.00 0.43 N ATOM 315 CA GLN A 23 -2.523 1.468 2.875 1.00 0.54 C ATOM 316 C GLN A 23 -1.528 0.389 2.539 1.00 0.41 C ATOM 317 O GLN A 23 -1.710 -0.827 2.649 1.00 0.42 O ATOM 318 CB GLN A 23 -3.221 1.165 4.207 1.00 0.76 C ATOM 319 CG GLN A 23 -2.271 0.928 5.369 1.00 1.45 C ATOM 320 CD GLN A 23 -3.001 0.625 6.665 1.00 2.11 C ATOM 321 OE1 GLN A 23 -4.107 0.078 6.663 1.00 2.66 O ATOM 322 NE2 GLN A 23 -2.380 0.954 7.782 1.00 2.84 N ATOM 0 H GLN A 23 -4.199 0.812 1.819 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.992 2.415 2.969 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.881 1.996 4.456 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -3.851 0.284 4.082 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -1.607 0.098 5.127 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -1.644 1.809 5.507 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.466 1.405 7.744 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -2.814 0.757 8.684 1.00 2.84 H new ATOM 331 N CYS A 24 -0.376 0.858 2.076 1.00 0.46 N ATOM 332 CA CYS A 24 0.736 -0.023 1.753 1.00 0.44 C ATOM 333 C CYS A 24 1.415 -0.448 3.025 1.00 0.40 C ATOM 334 O CYS A 24 2.116 0.264 3.750 1.00 0.57 O ATOM 335 CB CYS A 24 1.720 0.687 0.818 1.00 0.61 C ATOM 336 SG CYS A 24 3.286 -0.210 0.538 1.00 1.14 S ATOM 0 H CYS A 24 -0.188 1.848 1.916 1.00 0.46 H new ATOM 0 HA CYS A 24 0.365 -0.909 1.237 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.233 0.850 -0.144 1.00 0.61 H new ATOM 0 HB3 CYS A 24 1.948 1.670 1.231 1.00 0.61 H new ATOM 341 N ARG A 25 1.165 -1.707 3.356 1.00 0.35 N ATOM 342 CA ARG A 25 1.756 -2.327 4.529 1.00 0.45 C ATOM 343 C ARG A 25 2.893 -3.188 4.076 1.00 0.43 C ATOM 344 O ARG A 25 2.968 -3.745 2.983 1.00 0.56 O ATOM 345 CB ARG A 25 0.712 -3.159 5.279 1.00 0.57 C ATOM 346 CG ARG A 25 -0.466 -2.342 5.779 1.00 1.37 C ATOM 347 CD ARG A 25 -1.468 -3.203 6.526 1.00 1.70 C ATOM 348 NE ARG A 25 -0.884 -3.796 7.730 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.542 -4.603 8.556 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.825 -4.872 8.341 1.00 3.32 N ATOM 351 NH2 ARG A 25 -0.921 -5.128 9.607 1.00 3.76 N ATOM 0 H ARG A 25 0.551 -2.322 2.822 1.00 0.35 H new ATOM 0 HA ARG A 25 2.120 -1.562 5.215 1.00 0.45 H new ATOM 0 HB2 ARG A 25 0.345 -3.946 4.621 1.00 0.57 H new ATOM 0 HB3 ARG A 25 1.190 -3.649 6.127 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -0.107 -1.549 6.435 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -0.959 -1.859 4.935 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -2.333 -2.599 6.801 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -1.828 -3.995 5.869 1.00 1.70 H new ATOM 0 HE ARG A 25 0.088 -3.576 7.949 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -3.306 -4.459 7.542 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -3.329 -5.491 8.975 1.00 3.32 H new ATOM 0 HH21 ARG A 25 0.061 -4.912 9.780 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.426 -5.747 10.241 1.00 3.76 H new ATOM 365 N TYR A 26 3.869 -3.306 4.979 1.00 0.57 N ATOM 366 CA TYR A 26 5.091 -4.065 4.714 1.00 0.66 C ATOM 367 C TYR A 26 4.752 -5.433 4.186 1.00 0.54 C ATOM 368 O TYR A 26 4.368 -6.398 4.851 1.00 0.68 O ATOM 369 CB TYR A 26 5.948 -4.184 5.978 1.00 0.94 C ATOM 370 CG TYR A 26 7.140 -5.101 5.803 1.00 1.57 C ATOM 371 CD1 TYR A 26 8.219 -4.719 5.018 1.00 2.34 C ATOM 372 CD2 TYR A 26 7.195 -6.335 6.440 1.00 2.25 C ATOM 373 CE1 TYR A 26 9.319 -5.538 4.874 1.00 3.40 C ATOM 374 CE2 TYR A 26 8.293 -7.163 6.297 1.00 3.35 C ATOM 375 CZ TYR A 26 9.306 -6.807 5.452 1.00 3.83 C ATOM 376 OH TYR A 26 10.454 -7.575 5.370 1.00 5.02 O ATOM 0 H TYR A 26 3.835 -2.882 5.906 1.00 0.57 H new ATOM 0 HA TYR A 26 5.667 -3.527 3.961 1.00 0.66 H new ATOM 0 HB2 TYR A 26 6.299 -3.193 6.267 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.329 -4.554 6.796 1.00 0.94 H new ATOM 0 HD1 TYR A 26 8.197 -3.765 4.512 1.00 2.34 H new ATOM 0 HD2 TYR A 26 6.367 -6.652 7.056 1.00 2.25 H new ATOM 0 HE1 TYR A 26 10.182 -5.200 4.319 1.00 3.40 H new ATOM 0 HE2 TYR A 26 8.350 -8.088 6.851 1.00 3.35 H new ATOM 0 HH TYR A 26 10.305 -8.435 5.816 1.00 5.02 H new ATOM 386 N GLY A 27 4.884 -5.517 2.871 1.00 0.43 N ATOM 387 CA GLY A 27 4.605 -6.740 2.165 1.00 0.42 C ATOM 388 C GLY A 27 3.483 -6.567 1.170 1.00 0.34 C ATOM 389 O GLY A 27 3.642 -6.874 -0.009 1.00 0.39 O ATOM 0 H GLY A 27 5.184 -4.744 2.277 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.504 -7.074 1.646 1.00 0.42 H new ATOM 0 HA3 GLY A 27 4.341 -7.520 2.879 1.00 0.42 H new ATOM 393 N LYS A 28 2.369 -6.015 1.631 1.00 0.32 N ATOM 394 CA LYS A 28 1.161 -5.958 0.835 1.00 0.38 C ATOM 395 C LYS A 28 0.431 -4.662 1.085 1.00 0.29 C ATOM 396 O LYS A 28 0.215 -4.143 2.184 1.00 0.28 O ATOM 397 CB LYS A 28 0.273 -7.148 1.191 1.00 0.60 C ATOM 398 CG LYS A 28 -1.007 -7.224 0.391 1.00 0.68 C ATOM 399 CD LYS A 28 -1.875 -8.367 0.875 1.00 1.17 C ATOM 400 CE LYS A 28 -3.205 -8.397 0.154 1.00 1.65 C ATOM 401 NZ LYS A 28 -4.108 -9.444 0.699 1.00 2.20 N ATOM 0 H LYS A 28 2.282 -5.599 2.558 1.00 0.32 H new ATOM 0 HA LYS A 28 1.419 -6.003 -0.223 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.838 -8.068 1.040 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.024 -7.098 2.251 1.00 0.60 H new ATOM 0 HG2 LYS A 28 -1.553 -6.284 0.479 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.774 -7.360 -0.665 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.354 -9.312 0.719 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -2.043 -8.269 1.947 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -3.686 -7.423 0.239 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -3.038 -8.578 -0.908 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -5.008 -9.432 0.178 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -3.660 -10.377 0.595 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -4.288 -9.257 1.706 1.00 2.20 H new ATOM 415 N CYS A 29 0.022 -4.078 -0.031 1.00 0.32 N ATOM 416 CA CYS A 29 -0.779 -2.865 -0.032 1.00 0.33 C ATOM 417 C CYS A 29 -2.229 -3.256 0.053 1.00 0.34 C ATOM 418 O CYS A 29 -2.813 -4.020 -0.716 1.00 0.52 O ATOM 419 CB CYS A 29 -0.514 -2.056 -1.305 1.00 0.48 C ATOM 420 SG CYS A 29 -1.256 -0.389 -1.313 1.00 0.95 S ATOM 0 H CYS A 29 0.237 -4.433 -0.963 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.514 -2.241 0.821 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.563 -1.961 -1.442 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.896 -2.614 -2.160 1.00 0.48 H new ATOM 425 N LEU A 30 -2.869 -2.719 1.083 1.00 0.32 N ATOM 426 CA LEU A 30 -4.273 -3.003 1.354 1.00 0.38 C ATOM 427 C LEU A 30 -5.081 -1.743 1.235 1.00 0.33 C ATOM 428 O LEU A 30 -4.634 -0.613 1.055 1.00 0.45 O ATOM 429 CB LEU A 30 -4.433 -3.602 2.756 1.00 0.53 C ATOM 430 CG LEU A 30 -3.924 -5.032 2.914 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.968 -5.453 4.370 1.00 1.35 C ATOM 432 CD2 LEU A 30 -4.755 -5.978 2.068 1.00 1.19 C ATOM 0 H LEU A 30 -2.435 -2.080 1.749 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.634 -3.727 0.623 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.907 -2.966 3.468 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.489 -3.577 3.026 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.889 -5.073 2.574 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.602 -6.475 4.464 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -3.340 -4.786 4.961 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.994 -5.401 4.733 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -4.383 -6.996 2.188 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -5.796 -5.932 2.387 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -4.683 -5.687 1.020 1.00 1.19 H new ATOM 444 N VAL A 31 -6.390 -1.939 1.337 1.00 0.44 N ATOM 445 CA VAL A 31 -7.330 -0.832 1.316 1.00 0.51 C ATOM 446 C VAL A 31 -7.399 -0.232 2.691 1.00 0.58 C ATOM 447 O VAL A 31 -7.747 -0.819 3.716 1.00 0.86 O ATOM 448 CB VAL A 31 -8.742 -1.276 0.873 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.670 -0.075 0.736 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.677 -2.057 -0.430 1.00 1.54 C ATOM 0 H VAL A 31 -6.823 -2.858 1.435 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.977 -0.099 0.590 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.148 -1.932 1.643 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.658 -0.413 0.423 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.748 0.436 1.696 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.269 0.612 -0.009 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.682 -2.360 -0.723 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.245 -1.429 -1.209 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.057 -2.943 -0.293 1.00 1.54 H new ATOM 460 N GLN A 32 -7.017 1.037 2.732 1.00 0.61 N ATOM 461 CA GLN A 32 -7.054 1.817 3.961 1.00 0.89 C ATOM 462 C GLN A 32 -8.502 2.058 4.308 1.00 1.12 C ATOM 463 O GLN A 32 -9.209 2.961 3.862 1.00 1.44 O ATOM 464 CB GLN A 32 -6.304 3.144 3.759 1.00 1.14 C ATOM 465 CG GLN A 32 -5.887 3.862 5.040 1.00 1.54 C ATOM 466 CD GLN A 32 -7.061 4.366 5.860 1.00 2.11 C ATOM 467 OE1 GLN A 32 -7.551 3.671 6.749 1.00 2.63 O ATOM 468 NE2 GLN A 32 -7.518 5.574 5.570 1.00 2.71 N ATOM 0 H GLN A 32 -6.675 1.552 1.920 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.565 1.284 4.777 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.411 2.950 3.164 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.936 3.814 3.176 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -5.292 3.183 5.651 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.245 4.705 4.783 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -7.083 6.118 4.825 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -8.305 5.960 6.092 1.00 2.71 H new