USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 488 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 15 TYR OH : rot 178:sc= 0.816 USER MOD Set 1.2: A 34 MET CE :methyl -165:sc= -0.136 (180deg=-1.1) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 79:sc= 0.922 USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0309 K(o=-0.031,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= 1.34 (180deg=1.08) USER MOD Single : A 24 MET CE :methyl -166:sc= -0.0141 (180deg=-0.254) USER MOD Single : A 26 ASN : amide:sc= 0.403 X(o=0.4,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.87 K(o=0.87,f=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 73:sc= 0.777 USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= 0.852 (180deg=0.367) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.00225 USER MOD Single : A 55 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.312 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.732 -0.609 4.438 1.00 35.33 N ATOM 64 CA LEU A 4 -8.680 0.324 4.064 1.00 20.55 C ATOM 65 C LEU A 4 -9.258 1.705 3.828 1.00 23.43 C ATOM 66 O LEU A 4 -10.402 1.840 3.386 1.00 34.42 O ATOM 67 CB LEU A 4 -7.969 -0.152 2.791 1.00 1.32 C ATOM 68 CG LEU A 4 -7.368 -1.556 2.861 1.00 32.30 C ATOM 69 CD1 LEU A 4 -6.687 -1.912 1.552 1.00 14.11 C ATOM 70 CD2 LEU A 4 -6.384 -1.652 4.004 1.00 24.20 C ATOM 0 HA LEU A 4 -7.961 0.369 4.882 1.00 20.55 H new ATOM 0 HB2 LEU A 4 -8.679 -0.120 1.965 1.00 1.32 H new ATOM 0 HB3 LEU A 4 -7.173 0.554 2.554 1.00 1.32 H new ATOM 0 HG LEU A 4 -8.177 -2.266 3.035 1.00 32.30 H new ATOM 0 HD11 LEU A 4 -6.266 -2.915 1.622 1.00 14.11 H new ATOM 0 HD12 LEU A 4 -7.416 -1.880 0.742 1.00 14.11 H new ATOM 0 HD13 LEU A 4 -5.890 -1.197 1.350 1.00 14.11 H new ATOM 0 HD21 LEU A 4 -5.965 -2.658 4.040 1.00 24.20 H new ATOM 0 HD22 LEU A 4 -5.581 -0.930 3.855 1.00 24.20 H new ATOM 0 HD23 LEU A 4 -6.895 -1.438 4.943 1.00 24.20 H new ATOM 82 N THR A 5 -8.468 2.726 4.120 1.00 44.21 N ATOM 83 CA THR A 5 -8.891 4.100 3.897 1.00 24.05 C ATOM 84 C THR A 5 -8.562 4.545 2.476 1.00 0.53 C ATOM 85 O THR A 5 -7.820 3.872 1.758 1.00 10.42 O ATOM 86 CB THR A 5 -8.235 5.070 4.902 1.00 63.25 C ATOM 87 OG1 THR A 5 -6.808 4.938 4.865 1.00 33.34 O ATOM 88 CG2 THR A 5 -8.742 4.821 6.311 1.00 55.34 C ATOM 0 H THR A 5 -7.531 2.630 4.512 1.00 44.21 H new ATOM 0 HA THR A 5 -9.971 4.128 4.044 1.00 24.05 H new ATOM 0 HB THR A 5 -8.506 6.086 4.614 1.00 63.25 H new ATOM 0 HG1 THR A 5 -6.405 5.560 5.506 1.00 33.34 H new ATOM 0 HG21 THR A 5 -8.263 5.518 6.998 1.00 55.34 H new ATOM 0 HG22 THR A 5 -9.822 4.966 6.340 1.00 55.34 H new ATOM 0 HG23 THR A 5 -8.505 3.799 6.608 1.00 55.34 H new ATOM 96 N ILE A 6 -9.092 5.708 2.096 1.00 11.12 N ATOM 97 CA ILE A 6 -8.834 6.299 0.782 1.00 21.34 C ATOM 98 C ILE A 6 -7.383 6.799 0.712 1.00 54.32 C ATOM 99 O ILE A 6 -6.814 6.910 -0.366 1.00 14.54 O ATOM 100 CB ILE A 6 -9.837 7.455 0.481 1.00 62.41 C ATOM 101 CG1 ILE A 6 -11.273 6.958 0.692 1.00 71.43 C ATOM 102 CG2 ILE A 6 -9.676 7.989 -0.946 1.00 62.53 C ATOM 103 CD1 ILE A 6 -12.341 8.018 0.535 1.00 14.13 C ATOM 0 H ILE A 6 -9.709 6.265 2.687 1.00 11.12 H new ATOM 0 HA ILE A 6 -8.979 5.533 0.020 1.00 21.34 H new ATOM 0 HB ILE A 6 -9.622 8.274 1.168 1.00 62.41 H new ATOM 0 HG12 ILE A 6 -11.472 6.154 -0.017 1.00 71.43 H new ATOM 0 HG13 ILE A 6 -11.351 6.529 1.691 1.00 71.43 H new ATOM 0 HG21 ILE A 6 -10.392 8.793 -1.117 1.00 62.53 H new ATOM 0 HG22 ILE A 6 -8.664 8.370 -1.080 1.00 62.53 H new ATOM 0 HG23 ILE A 6 -9.857 7.184 -1.658 1.00 62.53 H new ATOM 0 HD11 ILE A 6 -13.322 7.574 0.702 1.00 14.13 H new ATOM 0 HD12 ILE A 6 -12.174 8.813 1.262 1.00 14.13 H new ATOM 0 HD13 ILE A 6 -12.297 8.432 -0.472 1.00 14.13 H new ATOM 115 N GLU A 7 -6.790 7.055 1.888 1.00 13.33 N ATOM 116 CA GLU A 7 -5.374 7.430 2.009 1.00 55.33 C ATOM 117 C GLU A 7 -4.459 6.301 1.529 1.00 14.40 C ATOM 118 O GLU A 7 -3.644 6.497 0.624 1.00 51.13 O ATOM 119 CB GLU A 7 -5.035 7.746 3.470 1.00 74.33 C ATOM 120 CG GLU A 7 -5.903 8.826 4.075 1.00 22.31 C ATOM 121 CD GLU A 7 -5.700 8.976 5.568 1.00 60.12 C ATOM 122 OE1 GLU A 7 -4.825 9.764 5.973 1.00 21.24 O ATOM 123 OE2 GLU A 7 -6.419 8.315 6.341 1.00 42.43 O ATOM 0 H GLU A 7 -7.279 7.008 2.782 1.00 13.33 H new ATOM 0 HA GLU A 7 -5.213 8.310 1.386 1.00 55.33 H new ATOM 0 HB2 GLU A 7 -5.136 6.837 4.062 1.00 74.33 H new ATOM 0 HB3 GLU A 7 -3.991 8.053 3.533 1.00 74.33 H new ATOM 0 HG2 GLU A 7 -5.686 9.776 3.586 1.00 22.31 H new ATOM 0 HG3 GLU A 7 -6.950 8.597 3.877 1.00 22.31 H new ATOM 130 N GLU A 8 -4.646 5.112 2.118 1.00 43.01 N ATOM 131 CA GLU A 8 -3.791 3.952 1.863 1.00 53.23 C ATOM 132 C GLU A 8 -4.028 3.363 0.471 1.00 30.15 C ATOM 133 O GLU A 8 -3.083 2.959 -0.201 1.00 25.01 O ATOM 134 CB GLU A 8 -4.045 2.896 2.941 1.00 33.53 C ATOM 135 CG GLU A 8 -3.776 3.404 4.347 1.00 44.32 C ATOM 136 CD GLU A 8 -4.225 2.441 5.416 1.00 63.32 C ATOM 137 OE1 GLU A 8 -5.455 2.217 5.549 1.00 72.32 O ATOM 138 OE2 GLU A 8 -3.357 1.924 6.141 1.00 60.10 O ATOM 0 H GLU A 8 -5.396 4.931 2.785 1.00 43.01 H new ATOM 0 HA GLU A 8 -2.751 4.276 1.899 1.00 53.23 H new ATOM 0 HB2 GLU A 8 -5.079 2.559 2.875 1.00 33.53 H new ATOM 0 HB3 GLU A 8 -3.414 2.029 2.747 1.00 33.53 H new ATOM 0 HG2 GLU A 8 -2.709 3.593 4.461 1.00 44.32 H new ATOM 0 HG3 GLU A 8 -4.286 4.357 4.487 1.00 44.32 H new ATOM 145 N THR A 9 -5.290 3.363 0.033 1.00 64.30 N ATOM 146 CA THR A 9 -5.667 2.816 -1.270 1.00 34.51 C ATOM 147 C THR A 9 -5.255 3.750 -2.427 1.00 51.33 C ATOM 148 O THR A 9 -5.017 3.285 -3.543 1.00 32.50 O ATOM 149 CB THR A 9 -7.174 2.480 -1.337 1.00 22.52 C ATOM 150 OG1 THR A 9 -7.571 1.785 -0.152 1.00 51.02 O ATOM 151 CG2 THR A 9 -7.478 1.581 -2.524 1.00 54.03 C ATOM 0 H THR A 9 -6.073 3.739 0.568 1.00 64.30 H new ATOM 0 HA THR A 9 -5.116 1.883 -1.390 1.00 34.51 H new ATOM 0 HB THR A 9 -7.717 3.420 -1.436 1.00 22.52 H new ATOM 0 HG1 THR A 9 -7.684 2.426 0.581 1.00 51.02 H new ATOM 0 HG21 THR A 9 -8.545 1.359 -2.549 1.00 54.03 H new ATOM 0 HG22 THR A 9 -7.191 2.086 -3.446 1.00 54.03 H new ATOM 0 HG23 THR A 9 -6.916 0.652 -2.430 1.00 54.03 H new ATOM 159 N ASN A 10 -5.174 5.063 -2.168 1.00 74.04 N ATOM 160 CA ASN A 10 -4.666 6.022 -3.167 1.00 11.54 C ATOM 161 C ASN A 10 -3.189 5.757 -3.462 1.00 14.42 C ATOM 162 O ASN A 10 -2.765 5.826 -4.608 1.00 32.54 O ATOM 163 CB ASN A 10 -4.836 7.467 -2.691 1.00 20.32 C ATOM 164 CG ASN A 10 -4.513 8.497 -3.762 1.00 72.44 C ATOM 165 OD1 ASN A 10 -4.746 8.273 -4.953 1.00 61.45 O ATOM 166 ND2 ASN A 10 -3.967 9.631 -3.346 1.00 4.33 N ATOM 0 H ASN A 10 -5.451 5.486 -1.282 1.00 74.04 H new ATOM 0 HA ASN A 10 -5.250 5.884 -4.077 1.00 11.54 H new ATOM 0 HB2 ASN A 10 -5.863 7.613 -2.355 1.00 20.32 H new ATOM 0 HB3 ASN A 10 -4.191 7.636 -1.829 1.00 20.32 H new ATOM 0 HD21 ASN A 10 -3.724 10.357 -4.020 1.00 4.33 H new ATOM 0 HD22 ASN A 10 -3.790 9.778 -2.352 1.00 4.33 H new ATOM 173 N LEU A 11 -2.440 5.407 -2.419 1.00 20.24 N ATOM 174 CA LEU A 11 -1.021 5.086 -2.539 1.00 54.55 C ATOM 175 C LEU A 11 -0.818 3.745 -3.265 1.00 63.25 C ATOM 176 O LEU A 11 0.160 3.566 -3.992 1.00 31.23 O ATOM 177 CB LEU A 11 -0.379 5.071 -1.149 1.00 24.23 C ATOM 178 CG LEU A 11 1.150 5.030 -1.118 1.00 61.24 C ATOM 179 CD1 LEU A 11 1.748 6.187 -1.900 1.00 53.23 C ATOM 180 CD2 LEU A 11 1.622 5.090 0.311 1.00 63.30 C ATOM 0 H LEU A 11 -2.800 5.338 -1.467 1.00 20.24 H new ATOM 0 HA LEU A 11 -0.533 5.853 -3.140 1.00 54.55 H new ATOM 0 HB2 LEU A 11 -0.710 5.957 -0.608 1.00 24.23 H new ATOM 0 HB3 LEU A 11 -0.757 4.206 -0.605 1.00 24.23 H new ATOM 0 HG LEU A 11 1.478 4.100 -1.583 1.00 61.24 H new ATOM 0 HD11 LEU A 11 2.836 6.130 -1.859 1.00 53.23 H new ATOM 0 HD12 LEU A 11 1.420 6.132 -2.938 1.00 53.23 H new ATOM 0 HD13 LEU A 11 1.417 7.130 -1.464 1.00 53.23 H new ATOM 0 HD21 LEU A 11 2.711 5.061 0.336 1.00 63.30 H new ATOM 0 HD22 LEU A 11 1.273 6.015 0.771 1.00 63.30 H new ATOM 0 HD23 LEU A 11 1.224 4.238 0.862 1.00 63.30 H new ATOM 192 N LEU A 12 -1.770 2.823 -3.067 1.00 43.31 N ATOM 193 CA LEU A 12 -1.836 1.568 -3.827 1.00 32.51 C ATOM 194 C LEU A 12 -2.035 1.836 -5.321 1.00 2.44 C ATOM 195 O LEU A 12 -1.416 1.189 -6.153 1.00 43.11 O ATOM 196 CB LEU A 12 -2.994 0.697 -3.316 1.00 61.54 C ATOM 197 CG LEU A 12 -2.871 0.195 -1.878 1.00 53.00 C ATOM 198 CD1 LEU A 12 -4.171 -0.442 -1.421 1.00 33.10 C ATOM 199 CD2 LEU A 12 -1.736 -0.798 -1.760 1.00 11.04 C ATOM 0 H LEU A 12 -2.514 2.926 -2.377 1.00 43.31 H new ATOM 0 HA LEU A 12 -0.890 1.046 -3.685 1.00 32.51 H new ATOM 0 HB2 LEU A 12 -3.918 1.269 -3.402 1.00 61.54 H new ATOM 0 HB3 LEU A 12 -3.091 -0.166 -3.974 1.00 61.54 H new ATOM 0 HG LEU A 12 -2.658 1.049 -1.236 1.00 53.00 H new ATOM 0 HD11 LEU A 12 -4.063 -0.793 -0.395 1.00 33.10 H new ATOM 0 HD12 LEU A 12 -4.974 0.294 -1.470 1.00 33.10 H new ATOM 0 HD13 LEU A 12 -4.411 -1.285 -2.069 1.00 33.10 H new ATOM 0 HD21 LEU A 12 -1.662 -1.146 -0.730 1.00 11.04 H new ATOM 0 HD22 LEU A 12 -1.926 -1.647 -2.417 1.00 11.04 H new ATOM 0 HD23 LEU A 12 -0.801 -0.318 -2.049 1.00 11.04 H new ATOM 211 N SER A 13 -2.893 2.812 -5.636 1.00 45.31 N ATOM 212 CA SER A 13 -3.207 3.192 -7.013 1.00 54.55 C ATOM 213 C SER A 13 -2.035 3.920 -7.694 1.00 23.24 C ATOM 214 O SER A 13 -1.903 3.871 -8.916 1.00 64.40 O ATOM 215 CB SER A 13 -4.461 4.069 -7.024 1.00 42.35 C ATOM 216 OG SER A 13 -5.028 4.156 -8.320 1.00 11.43 O ATOM 0 H SER A 13 -3.391 3.363 -4.937 1.00 45.31 H new ATOM 0 HA SER A 13 -3.389 2.281 -7.583 1.00 54.55 H new ATOM 0 HB2 SER A 13 -5.197 3.661 -6.331 1.00 42.35 H new ATOM 0 HB3 SER A 13 -4.209 5.068 -6.669 1.00 42.35 H new ATOM 0 HG SER A 13 -5.827 4.722 -8.290 1.00 11.43 H new ATOM 222 N ILE A 14 -1.198 4.598 -6.890 1.00 11.52 N ATOM 223 CA ILE A 14 0.015 5.275 -7.371 1.00 24.03 C ATOM 224 C ILE A 14 1.026 4.262 -7.945 1.00 20.35 C ATOM 225 O ILE A 14 1.674 4.527 -8.964 1.00 73.12 O ATOM 226 CB ILE A 14 0.632 6.135 -6.218 1.00 52.30 C ATOM 227 CG1 ILE A 14 -0.276 7.347 -5.966 1.00 22.13 C ATOM 228 CG2 ILE A 14 2.067 6.593 -6.503 1.00 22.51 C ATOM 229 CD1 ILE A 14 0.035 8.110 -4.699 1.00 61.11 C ATOM 0 H ILE A 14 -1.346 4.691 -5.885 1.00 11.52 H new ATOM 0 HA ILE A 14 -0.250 5.946 -8.188 1.00 24.03 H new ATOM 0 HB ILE A 14 0.690 5.505 -5.331 1.00 52.30 H new ATOM 0 HG12 ILE A 14 -0.196 8.027 -6.814 1.00 22.13 H new ATOM 0 HG13 ILE A 14 -1.311 7.008 -5.926 1.00 22.13 H new ATOM 0 HG21 ILE A 14 2.434 7.184 -5.664 1.00 22.51 H new ATOM 0 HG22 ILE A 14 2.707 5.721 -6.640 1.00 22.51 H new ATOM 0 HG23 ILE A 14 2.082 7.200 -7.408 1.00 22.51 H new ATOM 0 HD11 ILE A 14 -0.654 8.949 -4.601 1.00 61.11 H new ATOM 0 HD12 ILE A 14 -0.074 7.448 -3.840 1.00 61.11 H new ATOM 0 HD13 ILE A 14 1.058 8.484 -4.741 1.00 61.11 H new ATOM 241 N TYR A 15 1.123 3.092 -7.318 1.00 12.03 N ATOM 242 CA TYR A 15 1.981 2.033 -7.827 1.00 74.12 C ATOM 243 C TYR A 15 1.177 1.066 -8.698 1.00 21.14 C ATOM 244 O TYR A 15 1.067 1.283 -9.905 1.00 32.22 O ATOM 245 CB TYR A 15 2.695 1.300 -6.682 1.00 15.32 C ATOM 246 CG TYR A 15 3.724 2.147 -5.981 1.00 74.54 C ATOM 247 CD1 TYR A 15 5.024 2.210 -6.458 1.00 52.12 C ATOM 248 CD2 TYR A 15 3.395 2.897 -4.862 1.00 23.21 C ATOM 249 CE1 TYR A 15 5.971 2.990 -5.837 1.00 52.44 C ATOM 250 CE2 TYR A 15 4.336 3.687 -4.235 1.00 23.10 C ATOM 251 CZ TYR A 15 5.622 3.731 -4.730 1.00 1.13 C ATOM 252 OH TYR A 15 6.563 4.519 -4.120 1.00 74.00 O ATOM 0 H TYR A 15 0.620 2.857 -6.462 1.00 12.03 H new ATOM 0 HA TYR A 15 2.752 2.485 -8.451 1.00 74.12 H new ATOM 0 HB2 TYR A 15 1.954 0.966 -5.956 1.00 15.32 H new ATOM 0 HB3 TYR A 15 3.178 0.407 -7.078 1.00 15.32 H new ATOM 0 HD1 TYR A 15 5.298 1.637 -7.332 1.00 52.12 H new ATOM 0 HD2 TYR A 15 2.387 2.862 -4.476 1.00 23.21 H new ATOM 0 HE1 TYR A 15 6.982 3.021 -6.215 1.00 52.44 H new ATOM 0 HE2 TYR A 15 4.068 4.266 -3.364 1.00 23.10 H new ATOM 0 HH TYR A 15 6.151 5.003 -3.374 1.00 74.00 H new ATOM 262 N ASN A 16 0.578 0.048 -8.052 1.00 34.11 N ATOM 263 CA ASN A 16 -0.207 -1.022 -8.706 1.00 73.32 C ATOM 264 C ASN A 16 0.559 -1.657 -9.878 1.00 52.45 C ATOM 265 O ASN A 16 0.202 -1.484 -11.047 1.00 61.41 O ATOM 266 CB ASN A 16 -1.596 -0.512 -9.149 1.00 2.43 C ATOM 267 CG ASN A 16 -2.600 -1.638 -9.382 1.00 34.34 C ATOM 268 OD1 ASN A 16 -2.545 -2.685 -8.733 1.00 65.40 O ATOM 269 ND2 ASN A 16 -3.527 -1.428 -10.304 1.00 21.04 N ATOM 0 H ASN A 16 0.626 -0.058 -7.039 1.00 34.11 H new ATOM 0 HA ASN A 16 -0.365 -1.805 -7.964 1.00 73.32 H new ATOM 0 HB2 ASN A 16 -1.987 0.165 -8.389 1.00 2.43 H new ATOM 0 HB3 ASN A 16 -1.489 0.067 -10.066 1.00 2.43 H new ATOM 0 HD21 ASN A 16 -4.226 -2.145 -10.497 1.00 21.04 H new ATOM 0 HD22 ASN A 16 -3.542 -0.549 -10.822 1.00 21.04 H new ATOM 276 N GLU A 17 1.651 -2.340 -9.547 1.00 1.43 N ATOM 277 CA GLU A 17 2.512 -2.945 -10.556 1.00 53.41 C ATOM 278 C GLU A 17 1.997 -4.329 -10.950 1.00 43.22 C ATOM 279 O GLU A 17 1.401 -4.492 -12.016 1.00 12.31 O ATOM 280 CB GLU A 17 3.954 -3.027 -10.029 1.00 10.00 C ATOM 281 CG GLU A 17 4.962 -3.543 -11.048 1.00 72.43 C ATOM 282 CD GLU A 17 6.274 -3.946 -10.414 1.00 4.30 C ATOM 283 OE1 GLU A 17 6.282 -4.929 -9.647 1.00 13.12 O ATOM 284 OE2 GLU A 17 7.299 -3.289 -10.678 1.00 11.52 O ATOM 0 H GLU A 17 1.960 -2.488 -8.586 1.00 1.43 H new ATOM 0 HA GLU A 17 2.500 -2.320 -11.449 1.00 53.41 H new ATOM 0 HB2 GLU A 17 4.265 -2.036 -9.697 1.00 10.00 H new ATOM 0 HB3 GLU A 17 3.973 -3.677 -9.154 1.00 10.00 H new ATOM 0 HG2 GLU A 17 4.538 -4.399 -11.572 1.00 72.43 H new ATOM 0 HG3 GLU A 17 5.146 -2.771 -11.795 1.00 72.43 H new ATOM 291 N GLY A 18 2.217 -5.314 -10.085 1.00 22.41 N ATOM 292 CA GLY A 18 1.821 -6.670 -10.388 1.00 4.21 C ATOM 293 C GLY A 18 1.290 -7.373 -9.169 1.00 33.12 C ATOM 294 O GLY A 18 1.920 -8.300 -8.652 1.00 15.54 O ATOM 0 H GLY A 18 2.665 -5.193 -9.177 1.00 22.41 H new ATOM 0 HA2 GLY A 18 1.058 -6.662 -11.166 1.00 4.21 H new ATOM 0 HA3 GLY A 18 2.675 -7.220 -10.784 1.00 4.21 H new ATOM 298 N GLY A 19 0.147 -6.898 -8.687 1.00 1.45 N ATOM 299 CA GLY A 19 -0.484 -7.486 -7.522 1.00 74.22 C ATOM 300 C GLY A 19 0.093 -6.948 -6.228 1.00 70.25 C ATOM 301 O GLY A 19 0.737 -5.901 -6.225 1.00 40.13 O ATOM 0 H GLY A 19 -0.358 -6.108 -9.088 1.00 1.45 H new ATOM 0 HA2 GLY A 19 -1.555 -7.287 -7.551 1.00 74.22 H new ATOM 0 HA3 GLY A 19 -0.360 -8.569 -7.551 1.00 74.22 H new ATOM 305 N LYS A 20 -0.109 -7.694 -5.138 1.00 33.12 N ATOM 306 CA LYS A 20 0.292 -7.256 -3.800 1.00 12.51 C ATOM 307 C LYS A 20 1.817 -7.247 -3.615 1.00 30.42 C ATOM 308 O LYS A 20 2.329 -6.460 -2.828 1.00 72.12 O ATOM 309 CB LYS A 20 -0.407 -8.125 -2.725 1.00 40.43 C ATOM 310 CG LYS A 20 0.037 -9.587 -2.640 1.00 43.44 C ATOM 311 CD LYS A 20 1.119 -9.788 -1.588 1.00 24.43 C ATOM 312 CE LYS A 20 0.561 -9.809 -0.179 1.00 1.00 C ATOM 313 NZ LYS A 20 1.646 -9.787 0.829 1.00 1.42 N ATOM 0 H LYS A 20 -0.552 -8.612 -5.158 1.00 33.12 H new ATOM 0 HA LYS A 20 -0.032 -6.222 -3.679 1.00 12.51 H new ATOM 0 HB2 LYS A 20 -0.245 -7.661 -1.752 1.00 40.43 H new ATOM 0 HB3 LYS A 20 -1.480 -8.104 -2.913 1.00 40.43 H new ATOM 0 HG2 LYS A 20 -0.822 -10.215 -2.403 1.00 43.44 H new ATOM 0 HG3 LYS A 20 0.410 -9.911 -3.612 1.00 43.44 H new ATOM 0 HD2 LYS A 20 1.641 -10.725 -1.783 1.00 24.43 H new ATOM 0 HD3 LYS A 20 1.856 -8.989 -1.672 1.00 24.43 H new ATOM 0 HE2 LYS A 20 -0.093 -8.950 -0.032 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -0.049 -10.701 -0.040 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 1.270 -10.088 1.751 1.00 1.42 H new ATOM 0 HZ2 LYS A 20 2.405 -10.435 0.536 1.00 1.42 H new ATOM 0 HZ3 LYS A 20 2.026 -8.822 0.909 1.00 1.42 H new ATOM 327 N ARG A 21 2.523 -8.131 -4.330 1.00 11.43 N ATOM 328 CA ARG A 21 3.985 -8.171 -4.286 1.00 12.42 C ATOM 329 C ARG A 21 4.567 -6.974 -5.000 1.00 44.23 C ATOM 330 O ARG A 21 5.444 -6.331 -4.468 1.00 34.11 O ATOM 331 CB ARG A 21 4.529 -9.455 -4.901 1.00 1.32 C ATOM 332 CG ARG A 21 4.402 -10.663 -4.000 1.00 54.40 C ATOM 333 CD ARG A 21 4.189 -11.921 -4.822 1.00 14.20 C ATOM 334 NE ARG A 21 3.985 -13.108 -3.995 1.00 3.31 N ATOM 335 CZ ARG A 21 2.916 -13.904 -4.070 1.00 21.11 C ATOM 336 NH1 ARG A 21 1.881 -13.572 -4.839 1.00 12.14 N ATOM 337 NH2 ARG A 21 2.867 -15.012 -3.343 1.00 33.33 N ATOM 0 H ARG A 21 2.103 -8.828 -4.945 1.00 11.43 H new ATOM 0 HA ARG A 21 4.282 -8.145 -3.238 1.00 12.42 H new ATOM 0 HB2 ARG A 21 4.002 -9.652 -5.834 1.00 1.32 H new ATOM 0 HB3 ARG A 21 5.579 -9.310 -5.153 1.00 1.32 H new ATOM 0 HG2 ARG A 21 5.301 -10.767 -3.392 1.00 54.40 H new ATOM 0 HG3 ARG A 21 3.567 -10.525 -3.313 1.00 54.40 H new ATOM 0 HD2 ARG A 21 3.325 -11.783 -5.472 1.00 14.20 H new ATOM 0 HD3 ARG A 21 5.052 -12.078 -5.469 1.00 14.20 H new ATOM 0 HE ARG A 21 4.708 -13.344 -3.315 1.00 3.31 H new ATOM 0 HH11 ARG A 21 1.902 -12.705 -5.376 1.00 12.14 H new ATOM 0 HH12 ARG A 21 1.067 -14.185 -4.892 1.00 12.14 H new ATOM 0 HH21 ARG A 21 3.645 -15.254 -2.729 1.00 33.33 H new ATOM 0 HH22 ARG A 21 2.052 -15.622 -3.398 1.00 33.33 H new ATOM 351 N GLY A 22 4.029 -6.654 -6.181 1.00 71.13 N ATOM 352 CA GLY A 22 4.443 -5.459 -6.916 1.00 0.10 C ATOM 353 C GLY A 22 4.168 -4.172 -6.153 1.00 53.44 C ATOM 354 O GLY A 22 4.851 -3.172 -6.349 1.00 23.41 O ATOM 0 H GLY A 22 3.308 -7.205 -6.646 1.00 71.13 H new ATOM 0 HA2 GLY A 22 5.508 -5.525 -7.136 1.00 0.10 H new ATOM 0 HA3 GLY A 22 3.921 -5.427 -7.872 1.00 0.10 H new ATOM 358 N LEU A 23 3.160 -4.205 -5.287 1.00 52.12 N ATOM 359 CA LEU A 23 2.885 -3.102 -4.381 1.00 51.31 C ATOM 360 C LEU A 23 3.934 -2.996 -3.280 1.00 13.01 C ATOM 361 O LEU A 23 4.600 -1.980 -3.184 1.00 54.25 O ATOM 362 CB LEU A 23 1.495 -3.258 -3.752 1.00 21.44 C ATOM 363 CG LEU A 23 0.402 -2.361 -4.344 1.00 64.42 C ATOM 364 CD1 LEU A 23 0.851 -0.906 -4.350 1.00 70.21 C ATOM 365 CD2 LEU A 23 0.024 -2.804 -5.742 1.00 5.53 C ATOM 0 H LEU A 23 2.517 -4.992 -5.196 1.00 52.12 H new ATOM 0 HA LEU A 23 2.919 -2.186 -4.971 1.00 51.31 H new ATOM 0 HB2 LEU A 23 1.183 -4.297 -3.854 1.00 21.44 H new ATOM 0 HB3 LEU A 23 1.572 -3.052 -2.685 1.00 21.44 H new ATOM 0 HG LEU A 23 -0.482 -2.452 -3.713 1.00 64.42 H new ATOM 0 HD11 LEU A 23 0.063 -0.284 -4.774 1.00 70.21 H new ATOM 0 HD12 LEU A 23 1.058 -0.585 -3.329 1.00 70.21 H new ATOM 0 HD13 LEU A 23 1.754 -0.807 -4.952 1.00 70.21 H new ATOM 0 HD21 LEU A 23 -0.753 -2.148 -6.134 1.00 5.53 H new ATOM 0 HD22 LEU A 23 0.900 -2.755 -6.389 1.00 5.53 H new ATOM 0 HD23 LEU A 23 -0.347 -3.828 -5.711 1.00 5.53 H new ATOM 377 N MET A 24 4.129 -4.077 -2.520 1.00 50.20 N ATOM 378 CA MET A 24 4.937 -4.044 -1.295 1.00 61.11 C ATOM 379 C MET A 24 6.438 -3.915 -1.583 1.00 34.40 C ATOM 380 O MET A 24 7.142 -3.228 -0.854 1.00 31.45 O ATOM 381 CB MET A 24 4.647 -5.280 -0.426 1.00 21.52 C ATOM 382 CG MET A 24 3.221 -5.292 0.114 1.00 61.41 C ATOM 383 SD MET A 24 2.786 -6.761 1.070 1.00 61.11 S ATOM 384 CE MET A 24 3.633 -6.488 2.627 1.00 3.12 C ATOM 0 H MET A 24 3.735 -4.994 -2.733 1.00 50.20 H new ATOM 0 HA MET A 24 4.648 -3.149 -0.743 1.00 61.11 H new ATOM 0 HB2 MET A 24 4.817 -6.182 -1.014 1.00 21.52 H new ATOM 0 HB3 MET A 24 5.348 -5.307 0.408 1.00 21.52 H new ATOM 0 HG2 MET A 24 3.077 -4.412 0.741 1.00 61.41 H new ATOM 0 HG3 MET A 24 2.529 -5.203 -0.724 1.00 61.41 H new ATOM 0 HE1 MET A 24 3.652 -7.416 3.198 1.00 3.12 H new ATOM 0 HE2 MET A 24 4.654 -6.160 2.433 1.00 3.12 H new ATOM 0 HE3 MET A 24 3.108 -5.722 3.197 1.00 3.12 H new ATOM 394 N GLU A 25 6.900 -4.552 -2.661 1.00 63.01 N ATOM 395 CA GLU A 25 8.303 -4.478 -3.099 1.00 50.11 C ATOM 396 C GLU A 25 8.704 -3.062 -3.518 1.00 63.32 C ATOM 397 O GLU A 25 9.751 -2.567 -3.105 1.00 2.10 O ATOM 398 CB GLU A 25 8.558 -5.440 -4.265 1.00 15.11 C ATOM 399 CG GLU A 25 8.457 -6.905 -3.881 1.00 22.41 C ATOM 400 CD GLU A 25 8.840 -7.831 -5.012 1.00 34.33 C ATOM 401 OE1 GLU A 25 10.045 -8.115 -5.171 1.00 52.15 O ATOM 402 OE2 GLU A 25 7.942 -8.293 -5.739 1.00 62.41 O ATOM 0 H GLU A 25 6.314 -5.135 -3.258 1.00 63.01 H new ATOM 0 HA GLU A 25 8.913 -4.766 -2.243 1.00 50.11 H new ATOM 0 HB2 GLU A 25 7.842 -5.232 -5.060 1.00 15.11 H new ATOM 0 HB3 GLU A 25 9.551 -5.248 -4.672 1.00 15.11 H new ATOM 0 HG2 GLU A 25 9.103 -7.097 -3.024 1.00 22.41 H new ATOM 0 HG3 GLU A 25 7.437 -7.125 -3.566 1.00 22.41 H new ATOM 409 N ASN A 26 7.848 -2.406 -4.310 1.00 54.22 N ATOM 410 CA ASN A 26 8.137 -1.062 -4.828 1.00 65.43 C ATOM 411 C ASN A 26 7.899 0.020 -3.783 1.00 11.04 C ATOM 412 O ASN A 26 8.486 1.090 -3.867 1.00 45.30 O ATOM 413 CB ASN A 26 7.324 -0.762 -6.083 1.00 22.02 C ATOM 414 CG ASN A 26 7.922 -1.396 -7.321 1.00 40.05 C ATOM 415 OD1 ASN A 26 8.764 -0.803 -7.993 1.00 44.50 O ATOM 416 ND2 ASN A 26 7.488 -2.602 -7.634 1.00 4.11 N ATOM 0 H ASN A 26 6.948 -2.784 -4.607 1.00 54.22 H new ATOM 0 HA ASN A 26 9.196 -1.053 -5.086 1.00 65.43 H new ATOM 0 HB2 ASN A 26 6.305 -1.125 -5.948 1.00 22.02 H new ATOM 0 HB3 ASN A 26 7.262 0.317 -6.224 1.00 22.02 H new ATOM 0 HD21 ASN A 26 7.852 -3.077 -8.460 1.00 4.11 H new ATOM 0 HD22 ASN A 26 6.788 -3.060 -7.050 1.00 4.11 H new ATOM 423 N ILE A 27 7.040 -0.263 -2.804 1.00 2.24 N ATOM 424 CA ILE A 27 6.840 0.632 -1.669 1.00 31.24 C ATOM 425 C ILE A 27 8.108 0.695 -0.797 1.00 43.20 C ATOM 426 O ILE A 27 8.563 1.785 -0.468 1.00 35.03 O ATOM 427 CB ILE A 27 5.579 0.215 -0.846 1.00 73.31 C ATOM 428 CG1 ILE A 27 4.304 0.739 -1.537 1.00 70.40 C ATOM 429 CG2 ILE A 27 5.644 0.698 0.597 1.00 14.05 C ATOM 430 CD1 ILE A 27 2.997 0.276 -0.905 1.00 21.01 C ATOM 0 H ILE A 27 6.470 -1.109 -2.776 1.00 2.24 H new ATOM 0 HA ILE A 27 6.656 1.638 -2.047 1.00 31.24 H new ATOM 0 HB ILE A 27 5.552 -0.874 -0.814 1.00 73.31 H new ATOM 0 HG12 ILE A 27 4.327 1.829 -1.532 1.00 70.40 H new ATOM 0 HG13 ILE A 27 4.318 0.424 -2.580 1.00 70.40 H new ATOM 0 HG21 ILE A 27 4.745 0.383 1.127 1.00 14.05 H new ATOM 0 HG22 ILE A 27 6.521 0.271 1.084 1.00 14.05 H new ATOM 0 HG23 ILE A 27 5.713 1.786 0.614 1.00 14.05 H new ATOM 0 HD11 ILE A 27 2.157 0.695 -1.459 1.00 21.01 H new ATOM 0 HD12 ILE A 27 2.944 -0.812 -0.934 1.00 21.01 H new ATOM 0 HD13 ILE A 27 2.954 0.614 0.130 1.00 21.01 H new ATOM 442 N ASN A 28 8.696 -0.475 -0.485 1.00 53.23 N ATOM 443 CA ASN A 28 9.921 -0.554 0.333 1.00 54.40 C ATOM 444 C ASN A 28 11.133 0.059 -0.368 1.00 70.11 C ATOM 445 O ASN A 28 11.999 0.644 0.286 1.00 51.01 O ATOM 446 CB ASN A 28 10.255 -2.003 0.703 1.00 33.43 C ATOM 447 CG ASN A 28 9.517 -2.495 1.931 1.00 62.30 C ATOM 448 OD1 ASN A 28 9.956 -2.285 3.056 1.00 30.44 O ATOM 449 ND2 ASN A 28 8.412 -3.185 1.727 1.00 22.42 N ATOM 0 H ASN A 28 8.341 -1.382 -0.788 1.00 53.23 H new ATOM 0 HA ASN A 28 9.710 0.020 1.235 1.00 54.40 H new ATOM 0 HB2 ASN A 28 10.014 -2.650 -0.140 1.00 33.43 H new ATOM 0 HB3 ASN A 28 11.328 -2.088 0.874 1.00 33.43 H new ATOM 0 HD21 ASN A 28 7.893 -3.563 2.520 1.00 22.42 H new ATOM 0 HD22 ASN A 28 8.076 -3.340 0.777 1.00 22.42 H new ATOM 456 N ALA A 29 11.176 -0.071 -1.692 1.00 23.02 N ATOM 457 CA ALA A 29 12.282 0.448 -2.495 1.00 4.24 C ATOM 458 C ALA A 29 12.207 1.969 -2.667 1.00 61.12 C ATOM 459 O ALA A 29 13.230 2.652 -2.650 1.00 33.12 O ATOM 460 CB ALA A 29 12.297 -0.233 -3.857 1.00 21.41 C ATOM 0 H ALA A 29 10.450 -0.536 -2.237 1.00 23.02 H new ATOM 0 HA ALA A 29 13.207 0.227 -1.963 1.00 4.24 H new ATOM 0 HB1 ALA A 29 13.123 0.158 -4.450 1.00 21.41 H new ATOM 0 HB2 ALA A 29 12.422 -1.308 -3.725 1.00 21.41 H new ATOM 0 HB3 ALA A 29 11.356 -0.038 -4.372 1.00 21.41 H new ATOM 466 N ALA A 30 10.991 2.491 -2.790 1.00 35.54 N ATOM 467 CA ALA A 30 10.779 3.892 -3.126 1.00 44.33 C ATOM 468 C ALA A 30 10.279 4.724 -1.937 1.00 74.01 C ATOM 469 O ALA A 30 9.696 5.784 -2.144 1.00 53.10 O ATOM 470 CB ALA A 30 9.838 4.007 -4.317 1.00 20.00 C ATOM 0 H ALA A 30 10.131 1.958 -2.660 1.00 35.54 H new ATOM 0 HA ALA A 30 11.748 4.310 -3.397 1.00 44.33 H new ATOM 0 HB1 ALA A 30 9.686 5.059 -4.560 1.00 20.00 H new ATOM 0 HB2 ALA A 30 10.273 3.495 -5.175 1.00 20.00 H new ATOM 0 HB3 ALA A 30 8.880 3.550 -4.069 1.00 20.00 H new ATOM 476 N LEU A 31 10.506 4.238 -0.701 1.00 33.53 N ATOM 477 CA LEU A 31 10.205 5.007 0.531 1.00 12.23 C ATOM 478 C LEU A 31 10.833 6.435 0.539 1.00 74.34 C ATOM 479 O LEU A 31 10.090 7.397 0.728 1.00 63.10 O ATOM 480 CB LEU A 31 10.635 4.239 1.800 1.00 50.55 C ATOM 481 CG LEU A 31 9.789 3.023 2.190 1.00 32.40 C ATOM 482 CD1 LEU A 31 10.456 2.260 3.321 1.00 63.44 C ATOM 483 CD2 LEU A 31 8.391 3.451 2.603 1.00 44.03 C ATOM 0 H LEU A 31 10.898 3.313 -0.525 1.00 33.53 H new ATOM 0 HA LEU A 31 9.122 5.130 0.536 1.00 12.23 H new ATOM 0 HB2 LEU A 31 11.664 3.907 1.664 1.00 50.55 H new ATOM 0 HB3 LEU A 31 10.633 4.937 2.637 1.00 50.55 H new ATOM 0 HG LEU A 31 9.708 2.370 1.321 1.00 32.40 H new ATOM 0 HD11 LEU A 31 9.845 1.398 3.589 1.00 63.44 H new ATOM 0 HD12 LEU A 31 11.441 1.921 3.000 1.00 63.44 H new ATOM 0 HD13 LEU A 31 10.562 2.913 4.187 1.00 63.44 H new ATOM 0 HD21 LEU A 31 7.807 2.572 2.876 1.00 44.03 H new ATOM 0 HD22 LEU A 31 8.454 4.124 3.458 1.00 44.03 H new ATOM 0 HD23 LEU A 31 7.907 3.964 1.772 1.00 44.03 H new ATOM 495 N PRO A 32 12.181 6.629 0.311 1.00 40.44 N ATOM 496 CA PRO A 32 12.781 7.979 0.266 1.00 65.13 C ATOM 497 C PRO A 32 12.497 8.737 -1.039 1.00 34.23 C ATOM 498 O PRO A 32 12.724 9.944 -1.120 1.00 75.53 O ATOM 499 CB PRO A 32 14.291 7.721 0.394 1.00 32.23 C ATOM 500 CG PRO A 32 14.430 6.273 0.714 1.00 74.22 C ATOM 501 CD PRO A 32 13.234 5.605 0.125 1.00 51.03 C ATOM 0 HA PRO A 32 12.363 8.607 1.053 1.00 65.13 H new ATOM 0 HB2 PRO A 32 14.810 7.968 -0.532 1.00 32.23 H new ATOM 0 HB3 PRO A 32 14.728 8.339 1.179 1.00 32.23 H new ATOM 0 HG2 PRO A 32 15.350 5.867 0.294 1.00 74.22 H new ATOM 0 HG3 PRO A 32 14.475 6.114 1.791 1.00 74.22 H new ATOM 0 HD2 PRO A 32 13.382 5.359 -0.927 1.00 51.03 H new ATOM 0 HD3 PRO A 32 12.993 4.675 0.639 1.00 51.03 H new ATOM 509 N PHE A 33 12.002 8.022 -2.053 1.00 53.44 N ATOM 510 CA PHE A 33 11.635 8.627 -3.335 1.00 34.24 C ATOM 511 C PHE A 33 10.244 9.267 -3.255 1.00 62.44 C ATOM 512 O PHE A 33 9.908 10.148 -4.046 1.00 24.34 O ATOM 513 CB PHE A 33 11.687 7.582 -4.458 1.00 22.12 C ATOM 514 CG PHE A 33 13.069 7.040 -4.734 1.00 60.03 C ATOM 515 CD1 PHE A 33 13.963 7.747 -5.522 1.00 14.32 C ATOM 516 CD2 PHE A 33 13.474 5.825 -4.200 1.00 23.22 C ATOM 517 CE1 PHE A 33 15.229 7.250 -5.776 1.00 25.01 C ATOM 518 CE2 PHE A 33 14.736 5.324 -4.452 1.00 21.01 C ATOM 519 CZ PHE A 33 15.616 6.039 -5.238 1.00 62.52 C ATOM 0 H PHE A 33 11.845 7.015 -2.009 1.00 53.44 H new ATOM 0 HA PHE A 33 12.357 9.411 -3.562 1.00 34.24 H new ATOM 0 HB2 PHE A 33 11.029 6.753 -4.199 1.00 22.12 H new ATOM 0 HB3 PHE A 33 11.294 8.027 -5.372 1.00 22.12 H new ATOM 0 HD1 PHE A 33 13.668 8.697 -5.943 1.00 14.32 H new ATOM 0 HD2 PHE A 33 12.793 5.263 -3.578 1.00 23.22 H new ATOM 0 HE1 PHE A 33 15.915 7.810 -6.395 1.00 25.01 H new ATOM 0 HE2 PHE A 33 15.034 4.374 -4.034 1.00 21.01 H new ATOM 0 HZ PHE A 33 16.606 5.652 -5.432 1.00 62.52 H new ATOM 529 N MET A 34 9.444 8.805 -2.288 1.00 53.04 N ATOM 530 CA MET A 34 8.166 9.429 -1.955 1.00 55.23 C ATOM 531 C MET A 34 8.371 10.591 -0.987 1.00 63.54 C ATOM 532 O MET A 34 9.428 10.712 -0.356 1.00 23.52 O ATOM 533 CB MET A 34 7.210 8.410 -1.331 1.00 51.11 C ATOM 534 CG MET A 34 6.589 7.444 -2.328 1.00 63.42 C ATOM 535 SD MET A 34 5.463 6.263 -1.551 1.00 40.13 S ATOM 536 CE MET A 34 6.608 5.230 -0.651 1.00 41.53 C ATOM 0 H MET A 34 9.667 7.990 -1.717 1.00 53.04 H new ATOM 0 HA MET A 34 7.729 9.806 -2.880 1.00 55.23 H new ATOM 0 HB2 MET A 34 7.749 7.838 -0.576 1.00 51.11 H new ATOM 0 HB3 MET A 34 6.412 8.945 -0.816 1.00 51.11 H new ATOM 0 HG2 MET A 34 6.048 8.010 -3.086 1.00 63.42 H new ATOM 0 HG3 MET A 34 7.382 6.900 -2.841 1.00 63.42 H new ATOM 0 HE1 MET A 34 6.106 4.313 -0.344 1.00 41.53 H new ATOM 0 HE2 MET A 34 7.455 4.983 -1.291 1.00 41.53 H new ATOM 0 HE3 MET A 34 6.962 5.763 0.231 1.00 41.53 H new ATOM 546 N ASP A 35 7.352 11.435 -0.872 1.00 73.11 N ATOM 547 CA ASP A 35 7.413 12.616 -0.011 1.00 32.04 C ATOM 548 C ASP A 35 7.028 12.251 1.433 1.00 65.25 C ATOM 549 O ASP A 35 6.692 11.100 1.696 1.00 11.42 O ATOM 550 CB ASP A 35 6.502 13.714 -0.592 1.00 31.03 C ATOM 551 CG ASP A 35 6.903 15.119 -0.166 1.00 44.05 C ATOM 552 OD1 ASP A 35 7.921 15.631 -0.677 1.00 41.32 O ATOM 553 OD2 ASP A 35 6.218 15.708 0.694 1.00 51.12 O ATOM 0 H ASP A 35 6.467 11.324 -1.367 1.00 73.11 H new ATOM 0 HA ASP A 35 8.433 12.999 0.020 1.00 32.04 H new ATOM 0 HB2 ASP A 35 6.520 13.653 -1.680 1.00 31.03 H new ATOM 0 HB3 ASP A 35 5.475 13.527 -0.279 1.00 31.03 H new ATOM 558 N GLU A 36 7.090 13.246 2.337 1.00 55.22 N ATOM 559 CA GLU A 36 6.830 13.126 3.790 1.00 55.23 C ATOM 560 C GLU A 36 5.605 12.259 4.140 1.00 34.30 C ATOM 561 O GLU A 36 5.715 11.314 4.924 1.00 2.21 O ATOM 562 CB GLU A 36 6.615 14.558 4.319 1.00 75.44 C ATOM 563 CG GLU A 36 6.356 14.686 5.814 1.00 13.55 C ATOM 564 CD GLU A 36 7.579 14.406 6.659 1.00 61.23 C ATOM 565 OE1 GLU A 36 8.582 15.133 6.514 1.00 1.22 O ATOM 566 OE2 GLU A 36 7.535 13.486 7.493 1.00 30.42 O ATOM 0 H GLU A 36 7.333 14.199 2.066 1.00 55.22 H new ATOM 0 HA GLU A 36 7.681 12.624 4.251 1.00 55.23 H new ATOM 0 HB2 GLU A 36 7.495 15.152 4.071 1.00 75.44 H new ATOM 0 HB3 GLU A 36 5.773 14.998 3.786 1.00 75.44 H new ATOM 0 HG2 GLU A 36 5.997 15.693 6.029 1.00 13.55 H new ATOM 0 HG3 GLU A 36 5.561 13.997 6.098 1.00 13.55 H new ATOM 573 N ASP A 37 4.462 12.577 3.519 1.00 51.15 N ATOM 574 CA ASP A 37 3.185 11.909 3.791 1.00 11.03 C ATOM 575 C ASP A 37 3.197 10.472 3.307 1.00 24.20 C ATOM 576 O ASP A 37 2.899 9.561 4.065 1.00 32.44 O ATOM 577 CB ASP A 37 2.040 12.630 3.080 1.00 74.15 C ATOM 578 CG ASP A 37 1.945 14.090 3.435 1.00 54.14 C ATOM 579 OD1 ASP A 37 2.614 14.907 2.774 1.00 71.33 O ATOM 580 OD2 ASP A 37 1.186 14.432 4.359 1.00 2.23 O ATOM 0 H ASP A 37 4.398 13.308 2.811 1.00 51.15 H new ATOM 0 HA ASP A 37 3.041 11.932 4.871 1.00 11.03 H new ATOM 0 HB2 ASP A 37 2.172 12.533 2.002 1.00 74.15 H new ATOM 0 HB3 ASP A 37 1.099 12.140 3.331 1.00 74.15 H new ATOM 585 N MET A 38 3.599 10.293 2.044 1.00 2.12 N ATOM 586 CA MET A 38 3.527 9.005 1.343 1.00 23.52 C ATOM 587 C MET A 38 4.529 7.987 1.875 1.00 34.10 C ATOM 588 O MET A 38 4.289 6.798 1.787 1.00 35.21 O ATOM 589 CB MET A 38 3.744 9.216 -0.153 1.00 3.43 C ATOM 590 CG MET A 38 2.613 9.952 -0.832 1.00 23.32 C ATOM 591 SD MET A 38 2.987 10.345 -2.547 1.00 13.01 S ATOM 592 CE MET A 38 1.435 11.078 -3.051 1.00 21.52 C ATOM 0 H MET A 38 3.987 11.045 1.474 1.00 2.12 H new ATOM 0 HA MET A 38 2.532 8.597 1.523 1.00 23.52 H new ATOM 0 HB2 MET A 38 4.669 9.772 -0.302 1.00 3.43 H new ATOM 0 HB3 MET A 38 3.875 8.246 -0.633 1.00 3.43 H new ATOM 0 HG2 MET A 38 1.709 9.344 -0.790 1.00 23.32 H new ATOM 0 HG3 MET A 38 2.403 10.873 -0.288 1.00 23.32 H new ATOM 0 HE1 MET A 38 1.497 11.379 -4.097 1.00 21.52 H new ATOM 0 HE2 MET A 38 0.633 10.350 -2.930 1.00 21.52 H new ATOM 0 HE3 MET A 38 1.228 11.952 -2.433 1.00 21.52 H new ATOM 602 N ARG A 39 5.641 8.472 2.423 1.00 30.12 N ATOM 603 CA ARG A 39 6.680 7.634 3.016 1.00 1.15 C ATOM 604 C ARG A 39 6.158 6.907 4.272 1.00 52.34 C ATOM 605 O ARG A 39 6.293 5.688 4.395 1.00 4.50 O ATOM 606 CB ARG A 39 7.876 8.527 3.357 1.00 43.35 C ATOM 607 CG ARG A 39 9.102 7.797 3.867 1.00 52.31 C ATOM 608 CD ARG A 39 10.191 8.772 4.282 1.00 73.43 C ATOM 609 NE ARG A 39 9.737 9.687 5.332 1.00 51.11 N ATOM 610 CZ ARG A 39 10.310 10.853 5.635 1.00 52.13 C ATOM 611 NH1 ARG A 39 11.409 11.258 5.015 1.00 33.41 N ATOM 612 NH2 ARG A 39 9.774 11.612 6.571 1.00 53.05 N ATOM 0 H ARG A 39 5.848 9.470 2.468 1.00 30.12 H new ATOM 0 HA ARG A 39 6.982 6.863 2.307 1.00 1.15 H new ATOM 0 HB2 ARG A 39 8.153 9.091 2.467 1.00 43.35 H new ATOM 0 HB3 ARG A 39 7.565 9.252 4.110 1.00 43.35 H new ATOM 0 HG2 ARG A 39 8.828 7.171 4.716 1.00 52.31 H new ATOM 0 HG3 ARG A 39 9.482 7.133 3.091 1.00 52.31 H new ATOM 0 HD2 ARG A 39 11.059 8.216 4.636 1.00 73.43 H new ATOM 0 HD3 ARG A 39 10.513 9.347 3.414 1.00 73.43 H new ATOM 0 HE ARG A 39 8.918 9.411 5.874 1.00 51.11 H new ATOM 0 HH11 ARG A 39 11.831 10.675 4.292 1.00 33.41 H new ATOM 0 HH12 ARG A 39 11.833 12.153 5.260 1.00 33.41 H new ATOM 0 HH21 ARG A 39 8.930 11.305 7.055 1.00 53.05 H new ATOM 0 HH22 ARG A 39 10.203 12.505 6.811 1.00 53.05 H new ATOM 626 N GLU A 40 5.558 7.666 5.190 1.00 31.14 N ATOM 627 CA GLU A 40 4.988 7.111 6.428 1.00 62.31 C ATOM 628 C GLU A 40 3.679 6.354 6.191 1.00 4.02 C ATOM 629 O GLU A 40 3.396 5.371 6.878 1.00 52.15 O ATOM 630 CB GLU A 40 4.779 8.219 7.463 1.00 45.23 C ATOM 631 CG GLU A 40 5.956 8.402 8.415 1.00 42.32 C ATOM 632 CD GLU A 40 7.270 8.689 7.718 1.00 62.32 C ATOM 633 OE1 GLU A 40 7.537 9.860 7.416 1.00 14.04 O ATOM 634 OE2 GLU A 40 8.049 7.739 7.487 1.00 72.55 O ATOM 0 H GLU A 40 5.452 8.677 5.102 1.00 31.14 H new ATOM 0 HA GLU A 40 5.709 6.388 6.809 1.00 62.31 H new ATOM 0 HB2 GLU A 40 4.595 9.159 6.943 1.00 45.23 H new ATOM 0 HB3 GLU A 40 3.885 7.996 8.045 1.00 45.23 H new ATOM 0 HG2 GLU A 40 5.733 9.220 9.100 1.00 42.32 H new ATOM 0 HG3 GLU A 40 6.065 7.501 9.019 1.00 42.32 H new ATOM 641 N LEU A 41 2.906 6.809 5.202 1.00 10.40 N ATOM 642 CA LEU A 41 1.639 6.181 4.822 1.00 24.45 C ATOM 643 C LEU A 41 1.882 4.816 4.178 1.00 50.11 C ATOM 644 O LEU A 41 1.057 3.922 4.299 1.00 3.33 O ATOM 645 CB LEU A 41 0.879 7.107 3.859 1.00 42.10 C ATOM 646 CG LEU A 41 -0.506 6.651 3.384 1.00 55.45 C ATOM 647 CD1 LEU A 41 -1.479 6.526 4.549 1.00 75.25 C ATOM 648 CD2 LEU A 41 -1.041 7.628 2.350 1.00 43.43 C ATOM 0 H LEU A 41 3.143 7.627 4.640 1.00 10.40 H new ATOM 0 HA LEU A 41 1.037 6.024 5.717 1.00 24.45 H new ATOM 0 HB2 LEU A 41 0.766 8.077 4.344 1.00 42.10 H new ATOM 0 HB3 LEU A 41 1.503 7.262 2.978 1.00 42.10 H new ATOM 0 HG LEU A 41 -0.405 5.665 2.931 1.00 55.45 H new ATOM 0 HD11 LEU A 41 -2.451 6.201 4.178 1.00 75.25 H new ATOM 0 HD12 LEU A 41 -1.100 5.795 5.263 1.00 75.25 H new ATOM 0 HD13 LEU A 41 -1.583 7.493 5.041 1.00 75.25 H new ATOM 0 HD21 LEU A 41 -2.025 7.301 2.015 1.00 43.43 H new ATOM 0 HD22 LEU A 41 -1.120 8.620 2.794 1.00 43.43 H new ATOM 0 HD23 LEU A 41 -0.362 7.665 1.498 1.00 43.43 H new ATOM 660 N ALA A 42 3.041 4.667 3.537 1.00 24.15 N ATOM 661 CA ALA A 42 3.443 3.420 2.895 1.00 55.41 C ATOM 662 C ALA A 42 3.671 2.295 3.892 1.00 35.14 C ATOM 663 O ALA A 42 3.350 1.152 3.604 1.00 31.12 O ATOM 664 CB ALA A 42 4.694 3.657 2.088 1.00 64.53 C ATOM 0 H ALA A 42 3.730 5.414 3.449 1.00 24.15 H new ATOM 0 HA ALA A 42 2.627 3.105 2.245 1.00 55.41 H new ATOM 0 HB1 ALA A 42 4.998 2.728 1.607 1.00 64.53 H new ATOM 0 HB2 ALA A 42 4.499 4.413 1.327 1.00 64.53 H new ATOM 0 HB3 ALA A 42 5.491 4.002 2.746 1.00 64.53 H new ATOM 670 N LYS A 43 4.212 2.634 5.068 1.00 1.34 N ATOM 671 CA LYS A 43 4.410 1.666 6.156 1.00 42.42 C ATOM 672 C LYS A 43 3.081 1.193 6.735 1.00 62.15 C ATOM 673 O LYS A 43 2.953 0.044 7.148 1.00 64.51 O ATOM 674 CB LYS A 43 5.252 2.270 7.274 1.00 51.55 C ATOM 675 CG LYS A 43 6.731 2.354 6.966 1.00 12.41 C ATOM 676 CD LYS A 43 7.490 2.866 8.173 1.00 5.22 C ATOM 677 CE LYS A 43 8.991 2.728 8.000 1.00 74.14 C ATOM 678 NZ LYS A 43 9.725 3.286 9.163 1.00 52.51 N ATOM 0 H LYS A 43 4.523 3.579 5.293 1.00 1.34 H new ATOM 0 HA LYS A 43 4.932 0.810 5.728 1.00 42.42 H new ATOM 0 HB2 LYS A 43 4.881 3.272 7.491 1.00 51.55 H new ATOM 0 HB3 LYS A 43 5.114 1.676 8.178 1.00 51.55 H new ATOM 0 HG2 LYS A 43 7.107 1.371 6.681 1.00 12.41 H new ATOM 0 HG3 LYS A 43 6.896 3.016 6.116 1.00 12.41 H new ATOM 0 HD2 LYS A 43 7.239 3.913 8.342 1.00 5.22 H new ATOM 0 HD3 LYS A 43 7.175 2.316 9.060 1.00 5.22 H new ATOM 0 HE2 LYS A 43 9.249 1.676 7.876 1.00 74.14 H new ATOM 0 HE3 LYS A 43 9.303 3.242 7.091 1.00 74.14 H new ATOM 0 HZ1 LYS A 43 10.748 3.176 9.013 1.00 52.51 H new ATOM 0 HZ2 LYS A 43 9.497 4.295 9.266 1.00 52.51 H new ATOM 0 HZ3 LYS A 43 9.445 2.778 10.026 1.00 52.51 H new ATOM 692 N ARG A 44 2.097 2.097 6.738 1.00 74.15 N ATOM 693 CA ARG A 44 0.739 1.793 7.195 1.00 31.32 C ATOM 694 C ARG A 44 0.051 0.829 6.241 1.00 14.30 C ATOM 695 O ARG A 44 -0.653 -0.076 6.672 1.00 3.32 O ATOM 696 CB ARG A 44 -0.097 3.071 7.283 1.00 62.23 C ATOM 697 CG ARG A 44 0.494 4.148 8.170 1.00 41.02 C ATOM 698 CD ARG A 44 -0.358 5.404 8.132 1.00 24.04 C ATOM 699 NE ARG A 44 -1.714 5.171 8.632 1.00 3.24 N ATOM 700 CZ ARG A 44 -2.688 6.080 8.636 1.00 1.15 C ATOM 701 NH1 ARG A 44 -2.481 7.300 8.158 1.00 51.11 N ATOM 702 NH2 ARG A 44 -3.875 5.765 9.127 1.00 75.32 N ATOM 0 H ARG A 44 2.220 3.060 6.424 1.00 74.15 H new ATOM 0 HA ARG A 44 0.819 1.335 8.181 1.00 31.32 H new ATOM 0 HB2 ARG A 44 -0.227 3.475 6.279 1.00 62.23 H new ATOM 0 HB3 ARG A 44 -1.090 2.816 7.654 1.00 62.23 H new ATOM 0 HG2 ARG A 44 0.566 3.783 9.194 1.00 41.02 H new ATOM 0 HG3 ARG A 44 1.507 4.380 7.842 1.00 41.02 H new ATOM 0 HD2 ARG A 44 0.118 6.182 8.729 1.00 24.04 H new ATOM 0 HD3 ARG A 44 -0.409 5.775 7.108 1.00 24.04 H new ATOM 0 HE ARG A 44 -1.929 4.246 9.004 1.00 3.24 H new ATOM 0 HH11 ARG A 44 -1.567 7.552 7.781 1.00 51.11 H new ATOM 0 HH12 ARG A 44 -3.236 7.986 8.167 1.00 51.11 H new ATOM 0 HH21 ARG A 44 -4.041 4.830 9.500 1.00 75.32 H new ATOM 0 HH22 ARG A 44 -4.624 6.457 9.133 1.00 75.32 H new ATOM 716 N THR A 45 0.288 1.031 4.939 1.00 30.03 N ATOM 717 CA THR A 45 -0.295 0.201 3.896 1.00 70.03 C ATOM 718 C THR A 45 0.380 -1.181 3.847 1.00 14.11 C ATOM 719 O THR A 45 -0.289 -2.177 3.606 1.00 40.21 O ATOM 720 CB THR A 45 -0.192 0.894 2.521 1.00 41.13 C ATOM 721 OG1 THR A 45 -0.569 2.269 2.635 1.00 50.03 O ATOM 722 CG2 THR A 45 -1.114 0.232 1.526 1.00 23.03 C ATOM 0 H THR A 45 0.890 1.776 4.587 1.00 30.03 H new ATOM 0 HA THR A 45 -1.349 0.060 4.136 1.00 70.03 H new ATOM 0 HB THR A 45 0.840 0.813 2.179 1.00 41.13 H new ATOM 0 HG1 THR A 45 0.140 2.766 3.095 1.00 50.03 H new ATOM 0 HG21 THR A 45 -1.029 0.733 0.562 1.00 23.03 H new ATOM 0 HG22 THR A 45 -0.838 -0.817 1.416 1.00 23.03 H new ATOM 0 HG23 THR A 45 -2.142 0.301 1.881 1.00 23.03 H new ATOM 730 N LEU A 46 1.698 -1.238 4.118 1.00 40.24 N ATOM 731 CA LEU A 46 2.432 -2.516 4.234 1.00 11.44 C ATOM 732 C LEU A 46 1.904 -3.360 5.381 1.00 73.20 C ATOM 733 O LEU A 46 1.797 -4.573 5.266 1.00 24.02 O ATOM 734 CB LEU A 46 3.928 -2.287 4.468 1.00 4.15 C ATOM 735 CG LEU A 46 4.701 -1.660 3.318 1.00 41.33 C ATOM 736 CD1 LEU A 46 6.152 -1.503 3.706 1.00 33.24 C ATOM 737 CD2 LEU A 46 4.580 -2.499 2.064 1.00 65.24 C ATOM 0 H LEU A 46 2.279 -0.412 4.261 1.00 40.24 H new ATOM 0 HA LEU A 46 2.281 -3.038 3.289 1.00 11.44 H new ATOM 0 HB2 LEU A 46 4.044 -1.651 5.345 1.00 4.15 H new ATOM 0 HB3 LEU A 46 4.388 -3.246 4.707 1.00 4.15 H new ATOM 0 HG LEU A 46 4.277 -0.678 3.108 1.00 41.33 H new ATOM 0 HD11 LEU A 46 6.703 -1.054 2.880 1.00 33.24 H new ATOM 0 HD12 LEU A 46 6.227 -0.861 4.584 1.00 33.24 H new ATOM 0 HD13 LEU A 46 6.575 -2.481 3.935 1.00 33.24 H new ATOM 0 HD21 LEU A 46 5.141 -2.029 1.256 1.00 65.24 H new ATOM 0 HD22 LEU A 46 4.980 -3.495 2.253 1.00 65.24 H new ATOM 0 HD23 LEU A 46 3.531 -2.578 1.779 1.00 65.24 H new ATOM 749 N ALA A 47 1.557 -2.682 6.476 1.00 21.23 N ATOM 750 CA ALA A 47 0.983 -3.306 7.661 1.00 5.50 C ATOM 751 C ALA A 47 -0.451 -3.798 7.427 1.00 44.32 C ATOM 752 O ALA A 47 -0.999 -4.518 8.252 1.00 20.32 O ATOM 753 CB ALA A 47 1.035 -2.340 8.833 1.00 41.15 C ATOM 0 H ALA A 47 1.670 -1.672 6.562 1.00 21.23 H new ATOM 0 HA ALA A 47 1.583 -4.186 7.891 1.00 5.50 H new ATOM 0 HB1 ALA A 47 0.604 -2.814 9.715 1.00 41.15 H new ATOM 0 HB2 ALA A 47 2.071 -2.070 9.036 1.00 41.15 H new ATOM 0 HB3 ALA A 47 0.467 -1.442 8.590 1.00 41.15 H new ATOM 759 N LYS A 48 -1.078 -3.334 6.349 1.00 24.24 N ATOM 760 CA LYS A 48 -2.390 -3.820 5.949 1.00 13.33 C ATOM 761 C LYS A 48 -2.307 -5.048 5.029 1.00 42.52 C ATOM 762 O LYS A 48 -3.073 -5.990 5.198 1.00 61.22 O ATOM 763 CB LYS A 48 -3.185 -2.714 5.257 1.00 42.21 C ATOM 764 CG LYS A 48 -3.481 -1.503 6.131 1.00 62.24 C ATOM 765 CD LYS A 48 -4.276 -1.877 7.373 1.00 14.34 C ATOM 766 CE LYS A 48 -4.760 -0.654 8.131 1.00 53.41 C ATOM 767 NZ LYS A 48 -3.647 0.254 8.513 1.00 32.40 N ATOM 0 H LYS A 48 -0.693 -2.617 5.735 1.00 24.24 H new ATOM 0 HA LYS A 48 -2.902 -4.124 6.862 1.00 13.33 H new ATOM 0 HB2 LYS A 48 -2.633 -2.384 4.377 1.00 42.21 H new ATOM 0 HB3 LYS A 48 -4.129 -3.130 4.904 1.00 42.21 H new ATOM 0 HG2 LYS A 48 -2.544 -1.033 6.429 1.00 62.24 H new ATOM 0 HG3 LYS A 48 -4.038 -0.766 5.553 1.00 62.24 H new ATOM 0 HD2 LYS A 48 -5.132 -2.487 7.085 1.00 14.34 H new ATOM 0 HD3 LYS A 48 -3.656 -2.488 8.029 1.00 14.34 H new ATOM 0 HE2 LYS A 48 -5.475 -0.108 7.516 1.00 53.41 H new ATOM 0 HE3 LYS A 48 -5.290 -0.973 9.029 1.00 53.41 H new ATOM 0 HZ1 LYS A 48 -3.918 0.800 9.356 1.00 32.40 H new ATOM 0 HZ2 LYS A 48 -2.797 -0.308 8.723 1.00 32.40 H new ATOM 0 HZ3 LYS A 48 -3.446 0.906 7.728 1.00 32.40 H new ATOM 781 N ILE A 49 -1.376 -5.045 4.062 1.00 61.51 N ATOM 782 CA ILE A 49 -1.323 -6.112 3.037 1.00 13.45 C ATOM 783 C ILE A 49 -0.566 -7.358 3.547 1.00 40.04 C ATOM 784 O ILE A 49 -0.800 -8.473 3.071 1.00 4.55 O ATOM 785 CB ILE A 49 -0.667 -5.635 1.704 1.00 65.30 C ATOM 786 CG1 ILE A 49 -1.090 -4.210 1.333 1.00 44.34 C ATOM 787 CG2 ILE A 49 -1.046 -6.573 0.562 1.00 31.34 C ATOM 788 CD1 ILE A 49 -0.235 -3.587 0.246 1.00 23.13 C ATOM 0 H ILE A 49 -0.657 -4.328 3.964 1.00 61.51 H new ATOM 0 HA ILE A 49 -2.362 -6.373 2.837 1.00 13.45 H new ATOM 0 HB ILE A 49 0.412 -5.646 1.860 1.00 65.30 H new ATOM 0 HG12 ILE A 49 -2.129 -4.222 1.004 1.00 44.34 H new ATOM 0 HG13 ILE A 49 -1.045 -3.583 2.223 1.00 44.34 H new ATOM 0 HG21 ILE A 49 -0.581 -6.228 -0.362 1.00 31.34 H new ATOM 0 HG22 ILE A 49 -0.699 -7.581 0.789 1.00 31.34 H new ATOM 0 HG23 ILE A 49 -2.129 -6.581 0.442 1.00 31.34 H new ATOM 0 HD11 ILE A 49 -0.592 -2.579 0.035 1.00 23.13 H new ATOM 0 HD12 ILE A 49 0.802 -3.542 0.579 1.00 23.13 H new ATOM 0 HD13 ILE A 49 -0.299 -4.191 -0.659 1.00 23.13 H new ATOM 800 N ALA A 50 0.337 -7.163 4.516 1.00 64.33 N ATOM 801 CA ALA A 50 1.107 -8.273 5.104 1.00 74.34 C ATOM 802 C ALA A 50 0.237 -9.296 5.881 1.00 54.14 C ATOM 803 O ALA A 50 0.445 -10.489 5.696 1.00 75.31 O ATOM 804 CB ALA A 50 2.236 -7.753 5.983 1.00 34.24 C ATOM 0 H ALA A 50 0.554 -6.248 4.911 1.00 64.33 H new ATOM 0 HA ALA A 50 1.532 -8.815 4.259 1.00 74.34 H new ATOM 0 HB1 ALA A 50 2.787 -8.594 6.403 1.00 34.24 H new ATOM 0 HB2 ALA A 50 2.910 -7.140 5.385 1.00 34.24 H new ATOM 0 HB3 ALA A 50 1.820 -7.151 6.791 1.00 34.24 H new ATOM 810 N PRO A 51 -0.734 -8.904 6.774 1.00 71.24 N ATOM 811 CA PRO A 51 -1.630 -9.892 7.399 1.00 22.33 C ATOM 812 C PRO A 51 -2.747 -10.416 6.465 1.00 2.25 C ATOM 813 O PRO A 51 -3.496 -11.328 6.833 1.00 13.32 O ATOM 814 CB PRO A 51 -2.221 -9.140 8.591 1.00 55.32 C ATOM 815 CG PRO A 51 -2.188 -7.714 8.195 1.00 52.53 C ATOM 816 CD PRO A 51 -0.976 -7.550 7.331 1.00 30.12 C ATOM 0 HA PRO A 51 -1.082 -10.794 7.670 1.00 22.33 H new ATOM 0 HB2 PRO A 51 -3.239 -9.469 8.800 1.00 55.32 H new ATOM 0 HB3 PRO A 51 -1.638 -9.313 9.496 1.00 55.32 H new ATOM 0 HG2 PRO A 51 -3.093 -7.439 7.653 1.00 52.53 H new ATOM 0 HG3 PRO A 51 -2.132 -7.068 9.071 1.00 52.53 H new ATOM 0 HD2 PRO A 51 -1.148 -6.820 6.540 1.00 30.12 H new ATOM 0 HD3 PRO A 51 -0.121 -7.199 7.909 1.00 30.12 H new ATOM 824 N LEU A 52 -2.857 -9.835 5.267 1.00 73.41 N ATOM 825 CA LEU A 52 -3.748 -10.357 4.232 1.00 41.31 C ATOM 826 C LEU A 52 -2.998 -11.350 3.351 1.00 72.32 C ATOM 827 O LEU A 52 -1.758 -11.392 3.347 1.00 54.33 O ATOM 828 CB LEU A 52 -4.300 -9.234 3.336 1.00 45.22 C ATOM 829 CG LEU A 52 -5.189 -8.184 4.007 1.00 74.23 C ATOM 830 CD1 LEU A 52 -5.629 -7.152 2.980 1.00 70.51 C ATOM 831 CD2 LEU A 52 -6.405 -8.824 4.659 1.00 15.12 C ATOM 0 H LEU A 52 -2.338 -9.001 4.991 1.00 73.41 H new ATOM 0 HA LEU A 52 -4.580 -10.845 4.739 1.00 41.31 H new ATOM 0 HB2 LEU A 52 -3.455 -8.720 2.878 1.00 45.22 H new ATOM 0 HB3 LEU A 52 -4.869 -9.694 2.528 1.00 45.22 H new ATOM 0 HG LEU A 52 -4.609 -7.695 4.789 1.00 74.23 H new ATOM 0 HD11 LEU A 52 -6.262 -6.406 3.461 1.00 70.51 H new ATOM 0 HD12 LEU A 52 -4.752 -6.664 2.556 1.00 70.51 H new ATOM 0 HD13 LEU A 52 -6.190 -7.645 2.186 1.00 70.51 H new ATOM 0 HD21 LEU A 52 -7.016 -8.052 5.127 1.00 15.12 H new ATOM 0 HD22 LEU A 52 -6.993 -9.343 3.902 1.00 15.12 H new ATOM 0 HD23 LEU A 52 -6.079 -9.537 5.416 1.00 15.12 H new ATOM 843 N THR A 53 -3.749 -12.160 2.618 1.00 41.23 N ATOM 844 CA THR A 53 -3.166 -13.005 1.589 1.00 22.32 C ATOM 845 C THR A 53 -3.225 -12.276 0.229 1.00 13.35 C ATOM 846 O THR A 53 -3.799 -11.182 0.121 1.00 21.22 O ATOM 847 CB THR A 53 -3.860 -14.405 1.539 1.00 54.22 C ATOM 848 OG1 THR A 53 -3.142 -15.303 0.681 1.00 55.23 O ATOM 849 CG2 THR A 53 -5.299 -14.321 1.060 1.00 12.11 C ATOM 0 H THR A 53 -4.760 -12.249 2.717 1.00 41.23 H new ATOM 0 HA THR A 53 -2.120 -13.192 1.832 1.00 22.32 H new ATOM 0 HB THR A 53 -3.857 -14.782 2.562 1.00 54.22 H new ATOM 0 HG1 THR A 53 -3.593 -16.173 0.667 1.00 55.23 H new ATOM 0 HG21 THR A 53 -5.736 -15.320 1.043 1.00 12.11 H new ATOM 0 HG22 THR A 53 -5.871 -13.686 1.736 1.00 12.11 H new ATOM 0 HG23 THR A 53 -5.324 -13.897 0.056 1.00 12.11 H new ATOM 857 N GLU A 54 -2.624 -12.886 -0.795 1.00 14.02 N ATOM 858 CA GLU A 54 -2.580 -12.327 -2.147 1.00 25.51 C ATOM 859 C GLU A 54 -3.966 -12.305 -2.811 1.00 72.40 C ATOM 860 O GLU A 54 -4.232 -11.456 -3.658 1.00 3.13 O ATOM 861 CB GLU A 54 -1.578 -13.113 -3.002 1.00 43.44 C ATOM 862 CG GLU A 54 -1.856 -14.610 -3.091 1.00 42.15 C ATOM 863 CD GLU A 54 -0.757 -15.368 -3.802 1.00 61.11 C ATOM 864 OE1 GLU A 54 -0.644 -15.248 -5.033 1.00 51.01 O ATOM 865 OE2 GLU A 54 0.008 -16.075 -3.122 1.00 34.33 O ATOM 0 H GLU A 54 -2.152 -13.786 -0.709 1.00 14.02 H new ATOM 0 HA GLU A 54 -2.252 -11.290 -2.070 1.00 25.51 H new ATOM 0 HB2 GLU A 54 -1.575 -12.697 -4.009 1.00 43.44 H new ATOM 0 HB3 GLU A 54 -0.578 -12.966 -2.594 1.00 43.44 H new ATOM 0 HG2 GLU A 54 -1.977 -15.013 -2.086 1.00 42.15 H new ATOM 0 HG3 GLU A 54 -2.799 -14.770 -3.614 1.00 42.15 H new ATOM 872 N ASN A 55 -4.848 -13.223 -2.398 1.00 73.22 N ATOM 873 CA ASN A 55 -6.206 -13.288 -2.923 1.00 44.21 C ATOM 874 C ASN A 55 -7.065 -12.155 -2.355 1.00 41.24 C ATOM 875 O ASN A 55 -7.825 -11.544 -3.089 1.00 14.43 O ATOM 876 CB ASN A 55 -6.855 -14.639 -2.598 1.00 32.41 C ATOM 877 CG ASN A 55 -8.167 -14.863 -3.339 1.00 21.22 C ATOM 878 OD1 ASN A 55 -8.349 -14.401 -4.462 1.00 51.44 O ATOM 879 ND2 ASN A 55 -9.099 -15.553 -2.703 1.00 64.23 N ATOM 0 H ASN A 55 -4.638 -13.933 -1.697 1.00 73.22 H new ATOM 0 HA ASN A 55 -6.146 -13.177 -4.006 1.00 44.21 H new ATOM 0 HB2 ASN A 55 -6.160 -15.440 -2.851 1.00 32.41 H new ATOM 0 HB3 ASN A 55 -7.035 -14.700 -1.525 1.00 32.41 H new ATOM 0 HD21 ASN A 55 -10.004 -15.716 -3.145 1.00 64.23 H new ATOM 0 HD22 ASN A 55 -8.913 -15.922 -1.771 1.00 64.23 H new ATOM 886 N GLU A 56 -6.898 -11.864 -1.053 1.00 12.31 N ATOM 887 CA GLU A 56 -7.693 -10.836 -0.358 1.00 13.12 C ATOM 888 C GLU A 56 -7.398 -9.434 -0.872 1.00 52.44 C ATOM 889 O GLU A 56 -8.308 -8.615 -0.978 1.00 52.45 O ATOM 890 CB GLU A 56 -7.448 -10.878 1.149 1.00 3.41 C ATOM 891 CG GLU A 56 -8.018 -12.104 1.824 1.00 11.40 C ATOM 892 CD GLU A 56 -7.718 -12.127 3.300 1.00 13.12 C ATOM 893 OE1 GLU A 56 -6.600 -12.520 3.683 1.00 2.22 O ATOM 894 OE2 GLU A 56 -8.596 -11.736 4.086 1.00 34.41 O ATOM 0 H GLU A 56 -6.214 -12.330 -0.457 1.00 12.31 H new ATOM 0 HA GLU A 56 -8.738 -11.065 -0.565 1.00 13.12 H new ATOM 0 HB2 GLU A 56 -6.375 -10.838 1.335 1.00 3.41 H new ATOM 0 HB3 GLU A 56 -7.884 -9.988 1.604 1.00 3.41 H new ATOM 0 HG2 GLU A 56 -9.097 -12.132 1.673 1.00 11.40 H new ATOM 0 HG3 GLU A 56 -7.607 -12.999 1.357 1.00 11.40 H new ATOM 901 N TYR A 57 -6.127 -9.167 -1.198 1.00 24.01 N ATOM 902 CA TYR A 57 -5.751 -7.890 -1.796 1.00 5.32 C ATOM 903 C TYR A 57 -6.284 -7.784 -3.231 1.00 14.04 C ATOM 904 O TYR A 57 -6.698 -6.716 -3.641 1.00 22.12 O ATOM 905 CB TYR A 57 -4.222 -7.656 -1.772 1.00 4.22 C ATOM 906 CG TYR A 57 -3.832 -6.329 -2.406 1.00 0.10 C ATOM 907 CD1 TYR A 57 -4.044 -5.131 -1.737 1.00 0.43 C ATOM 908 CD2 TYR A 57 -3.337 -6.274 -3.706 1.00 72.43 C ATOM 909 CE1 TYR A 57 -3.771 -3.926 -2.345 1.00 73.24 C ATOM 910 CE2 TYR A 57 -3.047 -5.073 -4.311 1.00 73.00 C ATOM 911 CZ TYR A 57 -3.275 -3.902 -3.632 1.00 54.10 C ATOM 912 OH TYR A 57 -3.028 -2.702 -4.248 1.00 13.21 O ATOM 0 H TYR A 57 -5.352 -9.815 -1.058 1.00 24.01 H new ATOM 0 HA TYR A 57 -6.208 -7.109 -1.188 1.00 5.32 H new ATOM 0 HB2 TYR A 57 -3.869 -7.682 -0.741 1.00 4.22 H new ATOM 0 HB3 TYR A 57 -3.724 -8.469 -2.300 1.00 4.22 H new ATOM 0 HD1 TYR A 57 -4.428 -5.144 -0.728 1.00 0.43 H new ATOM 0 HD2 TYR A 57 -3.177 -7.193 -4.251 1.00 72.43 H new ATOM 0 HE1 TYR A 57 -3.945 -3.001 -1.815 1.00 73.24 H new ATOM 0 HE2 TYR A 57 -2.643 -5.052 -5.312 1.00 73.00 H new ATOM 0 HH TYR A 57 -2.681 -2.863 -5.150 1.00 13.21 H new ATOM 922 N ALA A 58 -6.297 -8.895 -3.972 1.00 25.10 N ATOM 923 CA ALA A 58 -6.751 -8.896 -5.367 1.00 12.21 C ATOM 924 C ALA A 58 -8.274 -8.749 -5.483 1.00 51.14 C ATOM 925 O ALA A 58 -8.774 -8.262 -6.494 1.00 62.43 O ATOM 926 CB ALA A 58 -6.281 -10.158 -6.065 1.00 74.44 C ATOM 0 H ALA A 58 -5.998 -9.808 -3.629 1.00 25.10 H new ATOM 0 HA ALA A 58 -6.310 -8.028 -5.857 1.00 12.21 H new ATOM 0 HB1 ALA A 58 -6.623 -10.150 -7.100 1.00 74.44 H new ATOM 0 HB2 ALA A 58 -5.192 -10.202 -6.043 1.00 74.44 H new ATOM 0 HB3 ALA A 58 -6.690 -11.030 -5.555 1.00 74.44 H new ATOM 932 N GLU A 59 -8.999 -9.149 -4.435 1.00 53.12 N ATOM 933 CA GLU A 59 -10.455 -8.980 -4.377 1.00 74.24 C ATOM 934 C GLU A 59 -10.833 -7.512 -4.172 1.00 61.51 C ATOM 935 O GLU A 59 -11.883 -7.066 -4.631 1.00 70.24 O ATOM 936 CB GLU A 59 -11.056 -9.842 -3.257 1.00 74.42 C ATOM 937 CG GLU A 59 -10.957 -11.347 -3.497 1.00 4.03 C ATOM 938 CD GLU A 59 -11.964 -11.879 -4.503 1.00 53.22 C ATOM 939 OE1 GLU A 59 -11.924 -11.476 -5.681 1.00 62.15 O ATOM 940 OE2 GLU A 59 -12.792 -12.722 -4.120 1.00 61.42 O ATOM 0 H GLU A 59 -8.599 -9.595 -3.610 1.00 53.12 H new ATOM 0 HA GLU A 59 -10.865 -9.308 -5.332 1.00 74.24 H new ATOM 0 HB2 GLU A 59 -10.553 -9.602 -2.321 1.00 74.42 H new ATOM 0 HB3 GLU A 59 -12.105 -9.574 -3.133 1.00 74.42 H new ATOM 0 HG2 GLU A 59 -9.951 -11.584 -3.845 1.00 4.03 H new ATOM 0 HG3 GLU A 59 -11.097 -11.866 -2.549 1.00 4.03 H new ATOM 947 N LEU A 60 -9.960 -6.771 -3.491 1.00 35.13 N ATOM 948 CA LEU A 60 -10.158 -5.341 -3.273 1.00 70.12 C ATOM 949 C LEU A 60 -9.637 -4.549 -4.466 1.00 15.05 C ATOM 950 O LEU A 60 -10.308 -3.632 -4.949 1.00 22.14 O ATOM 951 CB LEU A 60 -9.422 -4.887 -2.001 1.00 63.43 C ATOM 952 CG LEU A 60 -9.796 -5.627 -0.709 1.00 64.12 C ATOM 953 CD1 LEU A 60 -8.932 -5.149 0.449 1.00 44.31 C ATOM 954 CD2 LEU A 60 -11.265 -5.428 -0.382 1.00 51.42 C ATOM 0 H LEU A 60 -9.104 -7.142 -3.079 1.00 35.13 H new ATOM 0 HA LEU A 60 -11.226 -5.157 -3.155 1.00 70.12 H new ATOM 0 HB2 LEU A 60 -8.350 -5.001 -2.165 1.00 63.43 H new ATOM 0 HB3 LEU A 60 -9.611 -3.823 -1.855 1.00 63.43 H new ATOM 0 HG LEU A 60 -9.617 -6.691 -0.864 1.00 64.12 H new ATOM 0 HD11 LEU A 60 -9.211 -5.684 1.356 1.00 44.31 H new ATOM 0 HD12 LEU A 60 -7.883 -5.340 0.223 1.00 44.31 H new ATOM 0 HD13 LEU A 60 -9.082 -4.080 0.598 1.00 44.31 H new ATOM 0 HD21 LEU A 60 -11.509 -5.961 0.537 1.00 51.42 H new ATOM 0 HD22 LEU A 60 -11.468 -4.365 -0.250 1.00 51.42 H new ATOM 0 HD23 LEU A 60 -11.875 -5.815 -1.198 1.00 51.42 H new ATOM 966 N ALA A 61 -8.445 -4.971 -4.931 1.00 71.30 N ATOM 967 CA ALA A 61 -7.654 -4.316 -5.976 1.00 53.53 C ATOM 968 C ALA A 61 -7.391 -2.846 -5.626 1.00 73.10 C ATOM 969 O ALA A 61 -6.644 -2.560 -4.686 1.00 51.44 O ATOM 970 CB ALA A 61 -8.289 -4.505 -7.357 1.00 44.22 C ATOM 0 H ALA A 61 -7.994 -5.812 -4.570 1.00 71.30 H new ATOM 0 HA ALA A 61 -6.678 -4.799 -6.026 1.00 53.53 H new ATOM 0 HB1 ALA A 61 -7.678 -4.007 -8.110 1.00 44.22 H new ATOM 0 HB2 ALA A 61 -8.352 -5.569 -7.586 1.00 44.22 H new ATOM 0 HB3 ALA A 61 -9.290 -4.074 -7.359 1.00 44.22 H new ATOM 976 N ILE A 62 -8.006 -1.923 -6.358 1.00 41.14 N ATOM 977 CA ILE A 62 -8.024 -0.527 -5.973 1.00 53.43 C ATOM 978 C ILE A 62 -9.459 -0.194 -5.577 1.00 14.42 C ATOM 979 O ILE A 62 -10.321 0.063 -6.423 1.00 20.53 O ATOM 980 CB ILE A 62 -7.507 0.412 -7.105 1.00 60.41 C ATOM 981 CG1 ILE A 62 -6.100 -0.013 -7.599 1.00 4.25 C ATOM 982 CG2 ILE A 62 -7.490 1.866 -6.656 1.00 63.20 C ATOM 983 CD1 ILE A 62 -5.017 -0.055 -6.532 1.00 62.00 C ATOM 0 H ILE A 62 -8.501 -2.125 -7.227 1.00 41.14 H new ATOM 0 HA ILE A 62 -7.343 -0.363 -5.138 1.00 53.43 H new ATOM 0 HB ILE A 62 -8.203 0.318 -7.938 1.00 60.41 H new ATOM 0 HG12 ILE A 62 -6.177 -1.001 -8.053 1.00 4.25 H new ATOM 0 HG13 ILE A 62 -5.786 0.675 -8.384 1.00 4.25 H new ATOM 0 HG21 ILE A 62 -7.124 2.494 -7.469 1.00 63.20 H new ATOM 0 HG22 ILE A 62 -8.500 2.175 -6.385 1.00 63.20 H new ATOM 0 HG23 ILE A 62 -6.834 1.972 -5.792 1.00 63.20 H new ATOM 0 HD11 ILE A 62 -4.074 -0.364 -6.983 1.00 62.00 H new ATOM 0 HD12 ILE A 62 -4.902 0.935 -6.091 1.00 62.00 H new ATOM 0 HD13 ILE A 62 -5.298 -0.767 -5.756 1.00 62.00 H new ATOM 995 N PHE A 63 -9.702 -0.287 -4.280 1.00 63.03 N ATOM 996 CA PHE A 63 -11.044 -0.234 -3.723 1.00 30.31 C ATOM 997 C PHE A 63 -11.549 1.208 -3.608 1.00 73.32 C ATOM 998 O PHE A 63 -12.531 1.580 -4.253 1.00 42.04 O ATOM 999 CB PHE A 63 -11.034 -0.924 -2.355 1.00 63.33 C ATOM 1000 CG PHE A 63 -12.367 -1.451 -1.915 1.00 71.43 C ATOM 1001 CD1 PHE A 63 -12.866 -2.618 -2.464 1.00 33.24 C ATOM 1002 CD2 PHE A 63 -13.111 -0.795 -0.948 1.00 12.53 C ATOM 1003 CE1 PHE A 63 -14.081 -3.126 -2.058 1.00 31.23 C ATOM 1004 CE2 PHE A 63 -14.329 -1.296 -0.539 1.00 22.45 C ATOM 1005 CZ PHE A 63 -14.817 -2.463 -1.097 1.00 34.30 C ATOM 0 H PHE A 63 -8.969 -0.402 -3.580 1.00 63.03 H new ATOM 0 HA PHE A 63 -11.730 -0.754 -4.392 1.00 30.31 H new ATOM 0 HB2 PHE A 63 -10.323 -1.749 -2.384 1.00 63.33 H new ATOM 0 HB3 PHE A 63 -10.672 -0.217 -1.608 1.00 63.33 H new ATOM 0 HD1 PHE A 63 -12.296 -3.138 -3.220 1.00 33.24 H new ATOM 0 HD2 PHE A 63 -12.734 0.117 -0.510 1.00 12.53 H new ATOM 0 HE1 PHE A 63 -14.457 -4.041 -2.491 1.00 31.23 H new ATOM 0 HE2 PHE A 63 -14.901 -0.777 0.216 1.00 22.45 H new ATOM 0 HZ PHE A 63 -15.773 -2.855 -0.781 1.00 34.30 H new ATOM 1015 N ALA A 64 -10.865 2.017 -2.798 1.00 24.23 N ATOM 1016 CA ALA A 64 -11.263 3.399 -2.570 1.00 4.24 C ATOM 1017 C ALA A 64 -10.110 4.366 -2.847 1.00 24.32 C ATOM 1018 O ALA A 64 -9.339 4.709 -1.953 1.00 72.24 O ATOM 1019 CB ALA A 64 -11.798 3.566 -1.149 1.00 75.31 C ATOM 0 H ALA A 64 -10.029 1.733 -2.288 1.00 24.23 H new ATOM 0 HA ALA A 64 -12.062 3.644 -3.270 1.00 4.24 H new ATOM 0 HB1 ALA A 64 -12.092 4.603 -0.991 1.00 75.31 H new ATOM 0 HB2 ALA A 64 -12.663 2.918 -1.007 1.00 75.31 H new ATOM 0 HB3 ALA A 64 -11.021 3.296 -0.434 1.00 75.31 H new ATOM 1025 N ALA A 65 -9.975 4.760 -4.110 1.00 12.33 N ATOM 1026 CA ALA A 65 -8.959 5.736 -4.516 1.00 73.04 C ATOM 1027 C ALA A 65 -9.468 6.619 -5.652 1.00 62.24 C ATOM 1028 O ALA A 65 -8.815 7.590 -6.041 1.00 22.43 O ATOM 1029 CB ALA A 65 -7.683 5.037 -4.936 1.00 52.33 C ATOM 0 H ALA A 65 -10.557 4.419 -4.875 1.00 12.33 H new ATOM 0 HA ALA A 65 -8.747 6.370 -3.655 1.00 73.04 H new ATOM 0 HB1 ALA A 65 -6.942 5.779 -5.233 1.00 52.33 H new ATOM 0 HB2 ALA A 65 -7.296 4.453 -4.101 1.00 52.33 H new ATOM 0 HB3 ALA A 65 -7.891 4.375 -5.776 1.00 52.33 H new