USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 414 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 85 SER OG : rot 180:sc= 0.533 USER MOD Set 1.2: A 87 ASN : amide:sc= 0.641 K(o=1.2,f=2.2) USER MOD Single : A 32 GLN : amide:sc= -1.19 K(o=-1.2,f=-3.8!) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -1.39 K(o=-1.4,f=-6.5!) USER MOD Single : A 42 TYR OH : rot 75:sc= 0.623 USER MOD Single : A 43 ASN : amide:sc= -0.0911 X(o=-0.091,f=-0.16) USER MOD Single : A 78 LYS NZ :NH3+ -169:sc=-0.00908 (180deg=-0.132) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 ASN : amide:sc= -0.556 X(o=-0.56,f=-0.42) USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.374 USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 104 LYS NZ :NH3+ 178:sc= 0.761 (180deg=0.758) USER MOD Single : A 106 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 HIS : no HD1:sc= -0.399 X(o=-0.4,f=-0.074) USER MOD Single : A 109 MET CE :methyl -128:sc= -0.472 (180deg=-1.01) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ -150:sc= 0.166 (180deg=0.00653) USER MOD Single : A 114 SER OG : rot 180:sc= 0 USER MOD Single : A 117 SER OG : rot 180:sc= -0.604 USER MOD Single : A 118 TYR OH : rot 180:sc= -1.93! USER MOD Single : A 123 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0154) USER MOD ----------------------------------------------------------------- ATOM 50 N GLY A 29 6.010 -3.602 -7.086 1.00 1.43 N ATOM 51 CA GLY A 29 5.816 -2.418 -6.271 1.00 0.99 C ATOM 52 C GLY A 29 4.421 -1.850 -6.382 1.00 0.78 C ATOM 53 O GLY A 29 4.007 -1.044 -5.553 1.00 1.00 O ATOM 0 HA2 GLY A 29 6.021 -2.663 -5.229 1.00 0.99 H new ATOM 0 HA3 GLY A 29 6.537 -1.657 -6.568 1.00 0.99 H new ATOM 57 N ALA A 30 3.687 -2.270 -7.399 1.00 0.70 N ATOM 58 CA ALA A 30 2.362 -1.728 -7.649 1.00 0.54 C ATOM 59 C ALA A 30 1.273 -2.592 -7.025 1.00 0.49 C ATOM 60 O ALA A 30 0.923 -3.644 -7.554 1.00 0.60 O ATOM 61 CB ALA A 30 2.130 -1.591 -9.143 1.00 0.68 C ATOM 0 H ALA A 30 3.986 -2.984 -8.064 1.00 0.70 H new ATOM 0 HA ALA A 30 2.311 -0.744 -7.183 1.00 0.54 H new ATOM 0 HB1 ALA A 30 1.135 -1.184 -9.321 1.00 0.68 H new ATOM 0 HB2 ALA A 30 2.877 -0.920 -9.567 1.00 0.68 H new ATOM 0 HB3 ALA A 30 2.211 -2.570 -9.615 1.00 0.68 H new ATOM 67 N ILE A 31 0.735 -2.148 -5.905 1.00 0.40 N ATOM 68 CA ILE A 31 -0.350 -2.857 -5.250 1.00 0.39 C ATOM 69 C ILE A 31 -1.580 -1.968 -5.160 1.00 0.35 C ATOM 70 O ILE A 31 -1.471 -0.756 -5.008 1.00 0.36 O ATOM 71 CB ILE A 31 0.026 -3.346 -4.061 1.00 0.46 C ATOM 72 CG1 ILE A 31 -1.097 -4.052 -3.299 1.00 0.48 C ATOM 73 CG2 ILE A 31 0.697 -2.285 -3.194 1.00 0.52 C ATOM 74 CD1 ILE A 31 -1.896 -3.175 -2.343 1.00 0.90 C ATOM 0 H ILE A 31 1.032 -1.297 -5.428 1.00 0.40 H new ATOM 0 HA ILE A 31 -0.617 -3.722 -5.856 1.00 0.39 H new ATOM 0 HB ILE A 31 0.764 -4.115 -4.290 1.00 0.46 H new ATOM 0 HG12 ILE A 31 -1.784 -4.489 -4.023 1.00 0.48 H new ATOM 0 HG13 ILE A 31 -0.665 -4.876 -2.732 1.00 0.48 H new ATOM 0 HG21 ILE A 31 0.986 -2.725 -2.239 1.00 0.52 H new ATOM 0 HG22 ILE A 31 1.584 -1.907 -3.703 1.00 0.52 H new ATOM 0 HG23 ILE A 31 0.001 -1.464 -3.020 1.00 0.52 H new ATOM 0 HD11 ILE A 31 -2.665 -3.774 -1.856 1.00 0.90 H new ATOM 0 HD12 ILE A 31 -1.229 -2.758 -1.588 1.00 0.90 H new ATOM 0 HD13 ILE A 31 -2.366 -2.364 -2.900 1.00 0.90 H new ATOM 86 N GLN A 32 -2.736 -2.564 -5.377 1.00 0.38 N ATOM 87 CA GLN A 32 -3.989 -1.838 -5.297 1.00 0.40 C ATOM 88 C GLN A 32 -4.794 -2.360 -4.118 1.00 0.37 C ATOM 89 O GLN A 32 -4.966 -3.576 -3.948 1.00 0.44 O ATOM 90 CB GLN A 32 -4.767 -1.937 -6.628 1.00 0.50 C ATOM 91 CG GLN A 32 -5.949 -2.902 -6.659 1.00 0.55 C ATOM 92 CD GLN A 32 -7.253 -2.258 -6.209 1.00 1.11 C ATOM 93 OE1 GLN A 32 -7.596 -2.266 -5.029 1.00 2.22 O ATOM 94 NE2 GLN A 32 -8.001 -1.708 -7.153 1.00 0.93 N ATOM 0 H GLN A 32 -2.834 -3.552 -5.611 1.00 0.38 H new ATOM 0 HA GLN A 32 -3.792 -0.779 -5.132 1.00 0.40 H new ATOM 0 HB2 GLN A 32 -5.133 -0.942 -6.884 1.00 0.50 H new ATOM 0 HB3 GLN A 32 -4.067 -2.230 -7.411 1.00 0.50 H new ATOM 0 HG2 GLN A 32 -6.070 -3.287 -7.671 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -5.731 -3.756 -6.017 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -7.687 -1.718 -8.123 1.00 0.93 H new ATOM 0 HE22 GLN A 32 -8.891 -1.274 -6.910 1.00 0.93 H new ATOM 103 N LEU A 33 -5.241 -1.448 -3.279 1.00 0.34 N ATOM 104 CA LEU A 33 -6.034 -1.822 -2.123 1.00 0.36 C ATOM 105 C LEU A 33 -7.297 -0.987 -2.043 1.00 0.35 C ATOM 106 O LEU A 33 -7.385 0.098 -2.614 1.00 0.43 O ATOM 107 CB LEU A 33 -5.200 -1.715 -0.835 1.00 0.45 C ATOM 108 CG LEU A 33 -4.580 -0.341 -0.527 1.00 0.46 C ATOM 109 CD1 LEU A 33 -5.595 0.596 0.114 1.00 0.72 C ATOM 110 CD2 LEU A 33 -3.365 -0.497 0.373 1.00 0.71 C ATOM 0 H LEU A 33 -5.071 -0.447 -3.374 1.00 0.34 H new ATOM 0 HA LEU A 33 -6.337 -2.863 -2.234 1.00 0.36 H new ATOM 0 HB2 LEU A 33 -5.833 -1.999 0.005 1.00 0.45 H new ATOM 0 HB3 LEU A 33 -4.395 -2.448 -0.889 1.00 0.45 H new ATOM 0 HG LEU A 33 -4.266 0.101 -1.472 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -5.124 1.558 0.318 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -6.436 0.741 -0.564 1.00 0.72 H new ATOM 0 HD13 LEU A 33 -5.953 0.161 1.047 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -2.938 0.484 0.581 1.00 0.71 H new ATOM 0 HD22 LEU A 33 -3.664 -0.969 1.309 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -2.621 -1.118 -0.125 1.00 0.71 H new ATOM 122 N ASP A 34 -8.276 -1.510 -1.343 1.00 0.35 N ATOM 123 CA ASP A 34 -9.554 -0.838 -1.198 1.00 0.45 C ATOM 124 C ASP A 34 -9.502 0.161 -0.049 1.00 0.53 C ATOM 125 O ASP A 34 -8.757 -0.020 0.918 1.00 0.58 O ATOM 126 CB ASP A 34 -10.660 -1.883 -1.001 1.00 0.55 C ATOM 127 CG ASP A 34 -11.363 -1.790 0.336 1.00 0.65 C ATOM 128 OD1 ASP A 34 -10.713 -2.012 1.380 1.00 0.88 O ATOM 129 OD2 ASP A 34 -12.584 -1.520 0.338 1.00 1.15 O ATOM 0 H ASP A 34 -8.214 -2.406 -0.860 1.00 0.35 H new ATOM 0 HA ASP A 34 -9.778 -0.273 -2.103 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -11.397 -1.771 -1.796 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -10.228 -2.878 -1.104 1.00 0.55 H new ATOM 134 N GLY A 35 -10.299 1.212 -0.163 1.00 0.67 N ATOM 135 CA GLY A 35 -10.270 2.291 0.807 1.00 0.84 C ATOM 136 C GLY A 35 -11.050 1.969 2.061 1.00 0.85 C ATOM 137 O GLY A 35 -11.634 2.853 2.687 1.00 1.20 O ATOM 0 H GLY A 35 -10.973 1.339 -0.918 1.00 0.67 H new ATOM 0 HA2 GLY A 35 -9.235 2.507 1.073 1.00 0.84 H new ATOM 0 HA3 GLY A 35 -10.678 3.194 0.352 1.00 0.84 H new ATOM 141 N ASP A 36 -11.062 0.702 2.417 1.00 0.69 N ATOM 142 CA ASP A 36 -11.751 0.244 3.606 1.00 0.83 C ATOM 143 C ASP A 36 -10.791 -0.550 4.487 1.00 0.83 C ATOM 144 O ASP A 36 -10.914 -0.556 5.714 1.00 1.10 O ATOM 145 CB ASP A 36 -12.956 -0.597 3.202 1.00 0.89 C ATOM 146 CG ASP A 36 -13.866 -0.942 4.364 1.00 1.24 C ATOM 147 OD1 ASP A 36 -14.455 -2.046 4.350 1.00 1.81 O ATOM 148 OD2 ASP A 36 -13.999 -0.120 5.294 1.00 1.77 O ATOM 0 H ASP A 36 -10.596 -0.038 1.892 1.00 0.69 H new ATOM 0 HA ASP A 36 -12.106 1.099 4.181 1.00 0.83 H new ATOM 0 HB2 ASP A 36 -13.530 -0.058 2.448 1.00 0.89 H new ATOM 0 HB3 ASP A 36 -12.607 -1.519 2.737 1.00 0.89 H new ATOM 153 N GLY A 37 -9.820 -1.211 3.861 1.00 0.67 N ATOM 154 CA GLY A 37 -8.762 -1.840 4.626 1.00 0.81 C ATOM 155 C GLY A 37 -8.349 -3.211 4.117 1.00 0.78 C ATOM 156 O GLY A 37 -7.598 -3.919 4.792 1.00 1.05 O ATOM 0 H GLY A 37 -9.749 -1.320 2.849 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -7.890 -1.187 4.622 1.00 0.81 H new ATOM 0 HA3 GLY A 37 -9.086 -1.933 5.663 1.00 0.81 H new ATOM 160 N ASN A 38 -8.816 -3.605 2.940 1.00 0.61 N ATOM 161 CA ASN A 38 -8.453 -4.913 2.406 1.00 0.73 C ATOM 162 C ASN A 38 -7.706 -4.802 1.085 1.00 0.57 C ATOM 163 O ASN A 38 -8.029 -3.969 0.238 1.00 0.49 O ATOM 164 CB ASN A 38 -9.681 -5.832 2.267 1.00 0.95 C ATOM 165 CG ASN A 38 -10.860 -5.189 1.562 1.00 1.13 C ATOM 166 OD1 ASN A 38 -10.988 -5.254 0.339 1.00 1.57 O ATOM 167 ND2 ASN A 38 -11.751 -4.594 2.338 1.00 1.38 N ATOM 0 H ASN A 38 -9.434 -3.052 2.346 1.00 0.61 H new ATOM 0 HA ASN A 38 -7.776 -5.368 3.129 1.00 0.73 H new ATOM 0 HB2 ASN A 38 -9.390 -6.729 1.720 1.00 0.95 H new ATOM 0 HB3 ASN A 38 -9.996 -6.152 3.260 1.00 0.95 H new ATOM 0 HD21 ASN A 38 -12.581 -4.167 1.927 1.00 1.38 H new ATOM 0 HD22 ASN A 38 -11.608 -4.562 3.347 1.00 1.38 H new ATOM 174 N ILE A 39 -6.678 -5.639 0.929 1.00 0.65 N ATOM 175 CA ILE A 39 -5.895 -5.675 -0.291 1.00 0.57 C ATOM 176 C ILE A 39 -6.685 -6.386 -1.381 1.00 0.59 C ATOM 177 O ILE A 39 -7.368 -7.374 -1.104 1.00 0.77 O ATOM 178 CB ILE A 39 -4.749 -6.317 -0.096 1.00 0.62 C ATOM 179 CG1 ILE A 39 -3.966 -5.737 1.085 1.00 0.72 C ATOM 180 CG2 ILE A 39 -3.882 -6.310 -1.356 1.00 0.61 C ATOM 181 CD1 ILE A 39 -3.595 -4.278 0.930 1.00 1.18 C ATOM 0 H ILE A 39 -6.373 -6.302 1.642 1.00 0.65 H new ATOM 0 HA ILE A 39 -5.678 -4.650 -0.592 1.00 0.57 H new ATOM 0 HB ILE A 39 -5.005 -7.349 0.141 1.00 0.62 H new ATOM 0 HG12 ILE A 39 -4.559 -5.855 1.992 1.00 0.72 H new ATOM 0 HG13 ILE A 39 -3.055 -6.319 1.222 1.00 0.72 H new ATOM 0 HG21 ILE A 39 -2.952 -6.844 -1.161 1.00 0.61 H new ATOM 0 HG22 ILE A 39 -4.418 -6.800 -2.169 1.00 0.61 H new ATOM 0 HG23 ILE A 39 -3.657 -5.281 -1.637 1.00 0.61 H new ATOM 0 HD11 ILE A 39 -3.043 -3.947 1.810 1.00 1.18 H new ATOM 0 HD12 ILE A 39 -2.973 -4.153 0.043 1.00 1.18 H new ATOM 0 HD13 ILE A 39 -4.501 -3.681 0.825 1.00 1.18 H new ATOM 193 N LEU A 40 -6.629 -5.870 -2.602 1.00 0.51 N ATOM 194 CA LEU A 40 -7.370 -6.468 -3.698 1.00 0.61 C ATOM 195 C LEU A 40 -6.436 -7.198 -4.655 1.00 0.60 C ATOM 196 O LEU A 40 -6.638 -8.376 -4.946 1.00 0.72 O ATOM 197 CB LEU A 40 -8.176 -5.406 -4.450 1.00 0.66 C ATOM 198 CG LEU A 40 -9.078 -5.943 -5.563 1.00 1.07 C ATOM 199 CD1 LEU A 40 -10.116 -6.900 -4.996 1.00 1.56 C ATOM 200 CD2 LEU A 40 -9.762 -4.801 -6.293 1.00 1.54 C ATOM 0 H LEU A 40 -6.083 -5.046 -2.854 1.00 0.51 H new ATOM 0 HA LEU A 40 -8.063 -7.195 -3.275 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -8.793 -4.865 -3.733 1.00 0.66 H new ATOM 0 HB3 LEU A 40 -7.483 -4.684 -4.882 1.00 0.66 H new ATOM 0 HG LEU A 40 -8.455 -6.487 -6.273 1.00 1.07 H new ATOM 0 HD11 LEU A 40 -10.748 -7.271 -5.803 1.00 1.56 H new ATOM 0 HD12 LEU A 40 -9.613 -7.738 -4.514 1.00 1.56 H new ATOM 0 HD13 LEU A 40 -10.732 -6.377 -4.264 1.00 1.56 H new ATOM 0 HD21 LEU A 40 -10.399 -5.203 -7.081 1.00 1.54 H new ATOM 0 HD22 LEU A 40 -10.370 -4.232 -5.590 1.00 1.54 H new ATOM 0 HD23 LEU A 40 -9.009 -4.148 -6.733 1.00 1.54 H new ATOM 212 N GLN A 41 -5.406 -6.511 -5.137 1.00 0.50 N ATOM 213 CA GLN A 41 -4.519 -7.109 -6.133 1.00 0.55 C ATOM 214 C GLN A 41 -3.119 -6.496 -6.090 1.00 0.46 C ATOM 215 O GLN A 41 -2.955 -5.306 -5.824 1.00 0.46 O ATOM 216 CB GLN A 41 -5.127 -6.950 -7.534 1.00 0.67 C ATOM 217 CG GLN A 41 -4.302 -7.578 -8.655 1.00 1.08 C ATOM 218 CD GLN A 41 -4.182 -9.091 -8.548 1.00 1.73 C ATOM 219 OE1 GLN A 41 -4.203 -9.664 -7.457 1.00 2.41 O ATOM 220 NE2 GLN A 41 -4.041 -9.749 -9.687 1.00 2.37 N ATOM 0 H GLN A 41 -5.166 -5.558 -4.862 1.00 0.50 H new ATOM 0 HA GLN A 41 -4.418 -8.169 -5.898 1.00 0.55 H new ATOM 0 HB2 GLN A 41 -6.122 -7.396 -7.538 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.253 -5.888 -7.744 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -4.755 -7.325 -9.614 1.00 1.08 H new ATOM 0 HG3 GLN A 41 -3.303 -7.141 -8.648 1.00 1.08 H new ATOM 0 HE21 GLN A 41 -4.028 -9.241 -10.571 1.00 2.37 H new ATOM 0 HE22 GLN A 41 -3.945 -10.764 -9.681 1.00 2.37 H new ATOM 229 N TYR A 42 -2.117 -7.329 -6.349 1.00 0.57 N ATOM 230 CA TYR A 42 -0.731 -6.883 -6.416 1.00 0.58 C ATOM 231 C TYR A 42 -0.181 -7.126 -7.820 1.00 0.65 C ATOM 232 O TYR A 42 -0.217 -8.249 -8.326 1.00 0.79 O ATOM 233 CB TYR A 42 0.122 -7.619 -5.375 1.00 0.71 C ATOM 234 CG TYR A 42 1.510 -7.041 -5.200 1.00 0.82 C ATOM 235 CD1 TYR A 42 2.573 -7.503 -5.965 1.00 1.09 C ATOM 236 CD2 TYR A 42 1.759 -6.040 -4.273 1.00 0.82 C ATOM 237 CE1 TYR A 42 3.845 -6.990 -5.806 1.00 1.26 C ATOM 238 CE2 TYR A 42 3.030 -5.520 -4.111 1.00 1.02 C ATOM 239 CZ TYR A 42 4.051 -5.959 -4.879 1.00 1.21 C ATOM 240 OH TYR A 42 5.333 -5.486 -4.715 1.00 1.42 O ATOM 0 H TYR A 42 -2.242 -8.327 -6.518 1.00 0.57 H new ATOM 0 HA TYR A 42 -0.692 -5.816 -6.196 1.00 0.58 H new ATOM 0 HB2 TYR A 42 -0.394 -7.596 -4.415 1.00 0.71 H new ATOM 0 HB3 TYR A 42 0.209 -8.666 -5.665 1.00 0.71 H new ATOM 0 HD1 TYR A 42 2.402 -8.278 -6.698 1.00 1.09 H new ATOM 0 HD2 TYR A 42 0.948 -5.661 -3.669 1.00 0.82 H new ATOM 0 HE1 TYR A 42 4.669 -7.377 -6.387 1.00 1.26 H new ATOM 0 HE2 TYR A 42 3.207 -4.758 -3.366 1.00 1.02 H new ATOM 0 HH TYR A 42 5.577 -4.928 -5.483 1.00 1.42 H new ATOM 250 N ASN A 43 0.319 -6.074 -8.445 1.00 0.63 N ATOM 251 CA ASN A 43 0.818 -6.158 -9.811 1.00 0.75 C ATOM 252 C ASN A 43 2.265 -6.619 -9.820 1.00 0.92 C ATOM 253 O ASN A 43 3.185 -5.819 -9.630 1.00 1.02 O ATOM 254 CB ASN A 43 0.693 -4.808 -10.520 1.00 0.78 C ATOM 255 CG ASN A 43 -0.743 -4.341 -10.648 1.00 0.73 C ATOM 256 OD1 ASN A 43 -1.417 -4.620 -11.637 1.00 1.21 O ATOM 257 ND2 ASN A 43 -1.223 -3.623 -9.643 1.00 0.88 N ATOM 0 H ASN A 43 0.391 -5.146 -8.028 1.00 0.63 H new ATOM 0 HA ASN A 43 0.212 -6.888 -10.348 1.00 0.75 H new ATOM 0 HB2 ASN A 43 1.266 -4.060 -9.971 1.00 0.78 H new ATOM 0 HB3 ASN A 43 1.136 -4.882 -11.513 1.00 0.78 H new ATOM 0 HD21 ASN A 43 -2.184 -3.281 -9.674 1.00 0.88 H new ATOM 0 HD22 ASN A 43 -0.632 -3.412 -8.839 1.00 0.88 H new ATOM 756 N GLY A 77 1.139 7.415 4.022 1.00 3.20 N ATOM 757 CA GLY A 77 1.295 8.853 3.945 1.00 2.71 C ATOM 758 C GLY A 77 0.003 9.557 4.264 1.00 1.94 C ATOM 759 O GLY A 77 -0.685 10.038 3.360 1.00 2.44 O ATOM 0 HA2 GLY A 77 2.070 9.175 4.641 1.00 2.71 H new ATOM 0 HA3 GLY A 77 1.628 9.133 2.945 1.00 2.71 H new ATOM 763 N LYS A 78 -0.329 9.599 5.553 1.00 1.39 N ATOM 764 CA LYS A 78 -1.597 10.149 6.020 1.00 1.29 C ATOM 765 C LYS A 78 -2.763 9.362 5.435 1.00 1.03 C ATOM 766 O LYS A 78 -3.839 9.902 5.227 1.00 1.02 O ATOM 767 CB LYS A 78 -1.717 11.637 5.669 1.00 2.10 C ATOM 768 CG LYS A 78 -0.789 12.529 6.477 1.00 2.61 C ATOM 769 CD LYS A 78 -0.901 13.982 6.047 1.00 3.18 C ATOM 770 CE LYS A 78 -0.054 14.894 6.923 1.00 3.78 C ATOM 771 NZ LYS A 78 -0.580 14.979 8.313 1.00 4.14 N ATOM 0 H LYS A 78 0.273 9.253 6.300 1.00 1.39 H new ATOM 0 HA LYS A 78 -1.627 10.060 7.106 1.00 1.29 H new ATOM 0 HB2 LYS A 78 -1.503 11.770 4.609 1.00 2.10 H new ATOM 0 HB3 LYS A 78 -2.746 11.958 5.829 1.00 2.10 H new ATOM 0 HG2 LYS A 78 -1.030 12.442 7.536 1.00 2.61 H new ATOM 0 HG3 LYS A 78 0.240 12.191 6.356 1.00 2.61 H new ATOM 0 HD2 LYS A 78 -0.586 14.080 5.008 1.00 3.18 H new ATOM 0 HD3 LYS A 78 -1.944 14.297 6.095 1.00 3.18 H new ATOM 0 HE2 LYS A 78 0.971 14.525 6.945 1.00 3.78 H new ATOM 0 HE3 LYS A 78 -0.024 15.892 6.485 1.00 3.78 H new ATOM 0 HZ1 LYS A 78 -0.094 15.745 8.822 1.00 4.14 H new ATOM 0 HZ2 LYS A 78 -1.601 15.175 8.286 1.00 4.14 H new ATOM 0 HZ3 LYS A 78 -0.413 14.077 8.803 1.00 4.14 H new ATOM 785 N PHE A 79 -2.544 8.064 5.226 1.00 0.95 N ATOM 786 CA PHE A 79 -3.541 7.176 4.620 1.00 0.77 C ATOM 787 C PHE A 79 -4.904 7.307 5.306 1.00 0.70 C ATOM 788 O PHE A 79 -5.953 7.192 4.644 1.00 0.64 O ATOM 789 CB PHE A 79 -3.050 5.725 4.697 1.00 0.88 C ATOM 790 CG PHE A 79 -3.962 4.719 4.050 1.00 0.79 C ATOM 791 CD1 PHE A 79 -4.948 4.088 4.787 1.00 0.86 C ATOM 792 CD2 PHE A 79 -3.841 4.416 2.701 1.00 0.78 C ATOM 793 CE1 PHE A 79 -5.795 3.171 4.198 1.00 0.85 C ATOM 794 CE2 PHE A 79 -4.685 3.499 2.105 1.00 0.84 C ATOM 795 CZ PHE A 79 -5.627 2.845 2.853 1.00 0.82 C ATOM 0 H PHE A 79 -1.671 7.597 5.471 1.00 0.95 H new ATOM 0 HA PHE A 79 -3.667 7.468 3.577 1.00 0.77 H new ATOM 0 HB2 PHE A 79 -2.069 5.662 4.226 1.00 0.88 H new ATOM 0 HB3 PHE A 79 -2.918 5.455 5.745 1.00 0.88 H new ATOM 0 HD1 PHE A 79 -5.057 4.316 5.837 1.00 0.86 H new ATOM 0 HD2 PHE A 79 -3.079 4.902 2.111 1.00 0.78 H new ATOM 0 HE1 PHE A 79 -6.582 2.709 4.775 1.00 0.85 H new ATOM 0 HE2 PHE A 79 -4.602 3.298 1.047 1.00 0.84 H new ATOM 0 HZ PHE A 79 -6.239 2.078 2.402 1.00 0.82 H new ATOM 805 N LYS A 80 -4.876 7.592 6.619 1.00 0.82 N ATOM 806 CA LYS A 80 -6.100 7.674 7.411 1.00 0.89 C ATOM 807 C LYS A 80 -6.895 8.912 7.003 1.00 0.81 C ATOM 808 O LYS A 80 -8.127 8.905 6.990 1.00 0.87 O ATOM 809 CB LYS A 80 -5.763 7.721 8.908 1.00 1.12 C ATOM 810 CG LYS A 80 -6.682 6.873 9.781 1.00 1.66 C ATOM 811 CD LYS A 80 -8.121 7.352 9.734 1.00 2.17 C ATOM 812 CE LYS A 80 -9.022 6.473 10.580 1.00 2.87 C ATOM 813 NZ LYS A 80 -10.444 6.897 10.502 1.00 3.48 N ATOM 0 H LYS A 80 -4.020 7.768 7.146 1.00 0.82 H new ATOM 0 HA LYS A 80 -6.706 6.788 7.224 1.00 0.89 H new ATOM 0 HB2 LYS A 80 -4.735 7.386 9.049 1.00 1.12 H new ATOM 0 HB3 LYS A 80 -5.810 8.756 9.248 1.00 1.12 H new ATOM 0 HG2 LYS A 80 -6.636 5.835 9.453 1.00 1.66 H new ATOM 0 HG3 LYS A 80 -6.326 6.898 10.811 1.00 1.66 H new ATOM 0 HD2 LYS A 80 -8.176 8.381 10.089 1.00 2.17 H new ATOM 0 HD3 LYS A 80 -8.473 7.352 8.702 1.00 2.17 H new ATOM 0 HE2 LYS A 80 -8.933 5.438 10.249 1.00 2.87 H new ATOM 0 HE3 LYS A 80 -8.690 6.506 11.618 1.00 2.87 H new ATOM 0 HZ1 LYS A 80 -11.026 6.271 11.094 1.00 3.48 H new ATOM 0 HZ2 LYS A 80 -10.533 7.876 10.841 1.00 3.48 H new ATOM 0 HZ3 LYS A 80 -10.769 6.842 9.516 1.00 3.48 H new ATOM 827 N GLU A 81 -6.173 9.964 6.648 1.00 0.78 N ATOM 828 CA GLU A 81 -6.779 11.193 6.170 1.00 0.78 C ATOM 829 C GLU A 81 -7.062 11.065 4.679 1.00 0.62 C ATOM 830 O GLU A 81 -8.037 11.605 4.169 1.00 0.64 O ATOM 831 CB GLU A 81 -5.843 12.376 6.437 1.00 0.96 C ATOM 832 CG GLU A 81 -6.410 13.719 6.013 1.00 1.53 C ATOM 833 CD GLU A 81 -5.445 14.862 6.251 1.00 2.31 C ATOM 834 OE1 GLU A 81 -4.882 15.383 5.262 1.00 3.07 O ATOM 835 OE2 GLU A 81 -5.232 15.232 7.422 1.00 2.63 O ATOM 0 H GLU A 81 -5.154 9.988 6.684 1.00 0.78 H new ATOM 0 HA GLU A 81 -7.716 11.369 6.698 1.00 0.78 H new ATOM 0 HB2 GLU A 81 -5.612 12.410 7.502 1.00 0.96 H new ATOM 0 HB3 GLU A 81 -4.903 12.208 5.912 1.00 0.96 H new ATOM 0 HG2 GLU A 81 -6.669 13.682 4.955 1.00 1.53 H new ATOM 0 HG3 GLU A 81 -7.333 13.908 6.561 1.00 1.53 H new ATOM 842 N GLY A 82 -6.213 10.299 4.002 1.00 0.55 N ATOM 843 CA GLY A 82 -6.327 10.080 2.587 1.00 0.47 C ATOM 844 C GLY A 82 -7.691 9.567 2.204 1.00 0.46 C ATOM 845 O GLY A 82 -8.284 9.991 1.208 1.00 0.49 O ATOM 0 H GLY A 82 -5.426 9.815 4.434 1.00 0.55 H new ATOM 0 HA2 GLY A 82 -6.129 11.012 2.059 1.00 0.47 H new ATOM 0 HA3 GLY A 82 -5.568 9.365 2.268 1.00 0.47 H new ATOM 849 N VAL A 83 -8.185 8.662 3.029 1.00 0.51 N ATOM 850 CA VAL A 83 -9.472 8.027 2.810 1.00 0.61 C ATOM 851 C VAL A 83 -10.605 9.043 2.909 1.00 0.70 C ATOM 852 O VAL A 83 -11.395 9.198 1.978 1.00 0.79 O ATOM 853 CB VAL A 83 -9.677 7.063 3.697 1.00 0.70 C ATOM 854 CG1 VAL A 83 -11.047 6.414 3.504 1.00 0.85 C ATOM 855 CG2 VAL A 83 -8.583 6.011 3.625 1.00 0.69 C ATOM 0 H VAL A 83 -7.704 8.346 3.871 1.00 0.51 H new ATOM 0 HA VAL A 83 -9.460 7.600 1.807 1.00 0.61 H new ATOM 0 HB VAL A 83 -9.651 7.521 4.686 1.00 0.70 H new ATOM 0 HG11 VAL A 83 -11.185 5.628 4.246 1.00 0.85 H new ATOM 0 HG12 VAL A 83 -11.826 7.167 3.624 1.00 0.85 H new ATOM 0 HG13 VAL A 83 -11.108 5.984 2.504 1.00 0.85 H new ATOM 0 HG21 VAL A 83 -8.777 5.233 4.363 1.00 0.69 H new ATOM 0 HG22 VAL A 83 -8.568 5.570 2.628 1.00 0.69 H new ATOM 0 HG23 VAL A 83 -7.618 6.475 3.831 1.00 0.69 H new ATOM 865 N ALA A 84 -10.642 9.769 4.014 1.00 0.76 N ATOM 866 CA ALA A 84 -11.783 10.613 4.320 1.00 0.94 C ATOM 867 C ALA A 84 -11.677 11.964 3.642 1.00 0.88 C ATOM 868 O ALA A 84 -12.686 12.595 3.340 1.00 1.07 O ATOM 869 CB ALA A 84 -11.934 10.772 5.824 1.00 1.12 C ATOM 0 H ALA A 84 -9.898 9.791 4.711 1.00 0.76 H new ATOM 0 HA ALA A 84 -12.675 10.124 3.929 1.00 0.94 H new ATOM 0 HB1 ALA A 84 -12.793 11.407 6.038 1.00 1.12 H new ATOM 0 HB2 ALA A 84 -12.083 9.793 6.280 1.00 1.12 H new ATOM 0 HB3 ALA A 84 -11.034 11.230 6.234 1.00 1.12 H new ATOM 875 N SER A 85 -10.459 12.407 3.394 1.00 0.76 N ATOM 876 CA SER A 85 -10.253 13.641 2.655 1.00 0.84 C ATOM 877 C SER A 85 -10.733 13.447 1.220 1.00 0.94 C ATOM 878 O SER A 85 -11.150 14.392 0.551 1.00 1.22 O ATOM 879 CB SER A 85 -8.777 14.056 2.693 1.00 1.19 C ATOM 880 OG SER A 85 -8.592 15.377 2.211 1.00 1.88 O ATOM 0 H SER A 85 -9.603 11.937 3.690 1.00 0.76 H new ATOM 0 HA SER A 85 -10.828 14.443 3.118 1.00 0.84 H new ATOM 0 HB2 SER A 85 -8.405 13.986 3.715 1.00 1.19 H new ATOM 0 HB3 SER A 85 -8.188 13.363 2.092 1.00 1.19 H new ATOM 0 HG SER A 85 -7.641 15.609 2.250 1.00 1.88 H new ATOM 886 N GLY A 86 -10.689 12.198 0.761 1.00 0.96 N ATOM 887 CA GLY A 86 -11.209 11.867 -0.548 1.00 1.46 C ATOM 888 C GLY A 86 -10.257 12.238 -1.657 1.00 1.21 C ATOM 889 O GLY A 86 -10.683 12.550 -2.769 1.00 1.66 O ATOM 0 H GLY A 86 -10.300 11.409 1.278 1.00 0.96 H new ATOM 0 HA2 GLY A 86 -11.416 10.798 -0.594 1.00 1.46 H new ATOM 0 HA3 GLY A 86 -12.157 12.382 -0.700 1.00 1.46 H new ATOM 893 N ASN A 87 -8.969 12.216 -1.356 1.00 0.66 N ATOM 894 CA ASN A 87 -7.951 12.555 -2.351 1.00 0.67 C ATOM 895 C ASN A 87 -6.604 11.950 -1.998 1.00 0.52 C ATOM 896 O ASN A 87 -5.570 12.613 -2.037 1.00 0.72 O ATOM 897 CB ASN A 87 -7.827 14.079 -2.530 1.00 0.95 C ATOM 898 CG ASN A 87 -7.513 14.818 -1.239 1.00 1.40 C ATOM 899 OD1 ASN A 87 -6.352 15.009 -0.876 1.00 2.08 O ATOM 900 ND2 ASN A 87 -8.547 15.263 -0.548 1.00 1.72 N ATOM 0 H ASN A 87 -8.600 11.969 -0.438 1.00 0.66 H new ATOM 0 HA ASN A 87 -8.275 12.126 -3.299 1.00 0.67 H new ATOM 0 HB2 ASN A 87 -7.044 14.289 -3.259 1.00 0.95 H new ATOM 0 HB3 ASN A 87 -8.759 14.465 -2.943 1.00 0.95 H new ATOM 0 HD21 ASN A 87 -8.397 15.783 0.316 1.00 1.72 H new ATOM 0 HD22 ASN A 87 -9.496 15.086 -0.879 1.00 1.72 H new ATOM 907 N LEU A 88 -6.624 10.673 -1.684 1.00 0.40 N ATOM 908 CA LEU A 88 -5.411 9.961 -1.352 1.00 0.32 C ATOM 909 C LEU A 88 -4.587 9.675 -2.591 1.00 0.30 C ATOM 910 O LEU A 88 -4.635 8.575 -3.138 1.00 0.34 O ATOM 911 CB LEU A 88 -5.734 8.658 -0.652 1.00 0.37 C ATOM 912 CG LEU A 88 -4.783 8.324 0.467 1.00 0.42 C ATOM 913 CD1 LEU A 88 -5.285 7.136 1.266 1.00 0.56 C ATOM 914 CD2 LEU A 88 -3.378 8.058 -0.049 1.00 0.48 C ATOM 0 H LEU A 88 -7.471 10.105 -1.652 1.00 0.40 H new ATOM 0 HA LEU A 88 -4.830 10.597 -0.684 1.00 0.32 H new ATOM 0 HB2 LEU A 88 -6.747 8.711 -0.253 1.00 0.37 H new ATOM 0 HB3 LEU A 88 -5.721 7.849 -1.383 1.00 0.37 H new ATOM 0 HG LEU A 88 -4.738 9.193 1.123 1.00 0.42 H new ATOM 0 HD11 LEU A 88 -4.582 6.914 2.068 1.00 0.56 H new ATOM 0 HD12 LEU A 88 -6.260 7.371 1.693 1.00 0.56 H new ATOM 0 HD13 LEU A 88 -5.375 6.269 0.612 1.00 0.56 H new ATOM 0 HD21 LEU A 88 -2.722 7.821 0.788 1.00 0.48 H new ATOM 0 HD22 LEU A 88 -3.398 7.218 -0.743 1.00 0.48 H new ATOM 0 HD23 LEU A 88 -3.005 8.944 -0.562 1.00 0.48 H new ATOM 926 N ASN A 89 -3.864 10.668 -3.046 1.00 0.32 N ATOM 927 CA ASN A 89 -2.966 10.488 -4.164 1.00 0.34 C ATOM 928 C ASN A 89 -1.710 11.339 -3.954 1.00 0.40 C ATOM 929 O ASN A 89 -1.729 12.559 -4.103 1.00 0.50 O ATOM 930 CB ASN A 89 -3.700 10.802 -5.490 1.00 0.41 C ATOM 931 CG ASN A 89 -3.950 12.282 -5.741 1.00 1.12 C ATOM 932 OD1 ASN A 89 -4.934 12.852 -5.268 1.00 2.01 O ATOM 933 ND2 ASN A 89 -3.077 12.903 -6.521 1.00 1.62 N ATOM 0 H ASN A 89 -3.879 11.612 -2.660 1.00 0.32 H new ATOM 0 HA ASN A 89 -2.642 9.449 -4.227 1.00 0.34 H new ATOM 0 HB2 ASN A 89 -3.115 10.400 -6.318 1.00 0.41 H new ATOM 0 HB3 ASN A 89 -4.657 10.280 -5.493 1.00 0.41 H new ATOM 0 HD21 ASN A 89 -3.208 13.889 -6.749 1.00 1.62 H new ATOM 0 HD22 ASN A 89 -2.274 12.395 -6.893 1.00 1.62 H new ATOM 940 N THR A 90 -0.625 10.702 -3.517 1.00 0.39 N ATOM 941 CA THR A 90 0.616 11.421 -3.281 1.00 0.50 C ATOM 942 C THR A 90 1.815 10.529 -3.577 1.00 0.55 C ATOM 943 O THR A 90 1.732 9.306 -3.464 1.00 0.69 O ATOM 944 CB THR A 90 0.703 11.856 -2.023 1.00 0.68 C ATOM 945 OG1 THR A 90 -0.566 12.373 -1.578 1.00 1.67 O ATOM 946 CG2 THR A 90 1.757 12.947 -1.877 1.00 1.22 C ATOM 0 H THR A 90 -0.584 9.702 -3.322 1.00 0.39 H new ATOM 0 HA THR A 90 0.618 12.281 -3.950 1.00 0.50 H new ATOM 0 HB THR A 90 0.993 11.003 -1.410 1.00 0.68 H new ATOM 0 HG1 THR A 90 -0.485 12.686 -0.653 1.00 1.67 H new ATOM 0 HG21 THR A 90 1.799 13.276 -0.839 1.00 1.22 H new ATOM 0 HG22 THR A 90 2.730 12.555 -2.173 1.00 1.22 H new ATOM 0 HG23 THR A 90 1.497 13.792 -2.515 1.00 1.22 H new ATOM 954 N MET A 91 2.892 11.141 -4.044 1.00 0.72 N ATOM 955 CA MET A 91 4.170 10.469 -4.166 1.00 1.00 C ATOM 956 C MET A 91 5.123 11.025 -3.125 1.00 0.88 C ATOM 957 O MET A 91 5.470 12.205 -3.152 1.00 0.92 O ATOM 958 CB MET A 91 4.765 10.618 -5.575 1.00 1.53 C ATOM 959 CG MET A 91 4.720 12.034 -6.144 1.00 2.33 C ATOM 960 SD MET A 91 3.052 12.557 -6.593 1.00 3.24 S ATOM 961 CE MET A 91 3.359 14.217 -7.182 1.00 3.94 C ATOM 0 H MET A 91 2.902 12.115 -4.348 1.00 0.72 H new ATOM 0 HA MET A 91 4.017 9.403 -3.998 1.00 1.00 H new ATOM 0 HB2 MET A 91 5.802 10.283 -5.553 1.00 1.53 H new ATOM 0 HB3 MET A 91 4.230 9.953 -6.252 1.00 1.53 H new ATOM 0 HG2 MET A 91 5.128 12.729 -5.410 1.00 2.33 H new ATOM 0 HG3 MET A 91 5.361 12.087 -7.024 1.00 2.33 H new ATOM 0 HE1 MET A 91 2.419 14.671 -7.496 1.00 3.94 H new ATOM 0 HE2 MET A 91 3.800 14.811 -6.382 1.00 3.94 H new ATOM 0 HE3 MET A 91 4.045 14.182 -8.028 1.00 3.94 H new ATOM 971 N PHE A 92 5.524 10.175 -2.203 1.00 0.98 N ATOM 972 CA PHE A 92 6.384 10.585 -1.109 1.00 1.01 C ATOM 973 C PHE A 92 7.536 9.605 -0.959 1.00 0.90 C ATOM 974 O PHE A 92 7.320 8.397 -0.862 1.00 0.85 O ATOM 975 CB PHE A 92 5.574 10.657 0.192 1.00 1.24 C ATOM 976 CG PHE A 92 6.370 11.088 1.394 1.00 1.49 C ATOM 977 CD1 PHE A 92 6.602 12.432 1.646 1.00 1.94 C ATOM 978 CD2 PHE A 92 6.888 10.148 2.271 1.00 1.58 C ATOM 979 CE1 PHE A 92 7.336 12.827 2.748 1.00 2.47 C ATOM 980 CE2 PHE A 92 7.623 10.539 3.373 1.00 2.01 C ATOM 981 CZ PHE A 92 7.833 11.887 3.619 1.00 2.46 C ATOM 0 H PHE A 92 5.267 9.188 -2.189 1.00 0.98 H new ATOM 0 HA PHE A 92 6.791 11.573 -1.325 1.00 1.01 H new ATOM 0 HB2 PHE A 92 4.745 11.351 0.052 1.00 1.24 H new ATOM 0 HB3 PHE A 92 5.140 9.677 0.391 1.00 1.24 H new ATOM 0 HD1 PHE A 92 6.205 13.178 0.974 1.00 1.94 H new ATOM 0 HD2 PHE A 92 6.715 9.097 2.090 1.00 1.58 H new ATOM 0 HE1 PHE A 92 7.520 13.876 2.925 1.00 2.47 H new ATOM 0 HE2 PHE A 92 8.033 9.796 4.041 1.00 2.01 H new ATOM 0 HZ PHE A 92 8.386 12.198 4.493 1.00 2.46 H new ATOM 991 N GLU A 93 8.754 10.119 -0.955 1.00 0.98 N ATOM 992 CA GLU A 93 9.920 9.283 -0.748 1.00 0.97 C ATOM 993 C GLU A 93 10.339 9.350 0.711 1.00 1.21 C ATOM 994 O GLU A 93 10.441 10.442 1.290 1.00 1.50 O ATOM 995 CB GLU A 93 11.076 9.710 -1.667 1.00 1.18 C ATOM 996 CG GLU A 93 11.467 11.173 -1.536 1.00 1.33 C ATOM 997 CD GLU A 93 12.674 11.533 -2.377 1.00 1.57 C ATOM 998 OE1 GLU A 93 13.802 11.551 -1.839 1.00 1.97 O ATOM 999 OE2 GLU A 93 12.503 11.801 -3.582 1.00 1.92 O ATOM 0 H GLU A 93 8.959 11.109 -1.092 1.00 0.98 H new ATOM 0 HA GLU A 93 9.664 8.254 -1.000 1.00 0.97 H new ATOM 0 HB2 GLU A 93 11.947 9.092 -1.448 1.00 1.18 H new ATOM 0 HB3 GLU A 93 10.796 9.511 -2.701 1.00 1.18 H new ATOM 0 HG2 GLU A 93 10.624 11.798 -1.831 1.00 1.33 H new ATOM 0 HG3 GLU A 93 11.678 11.396 -0.490 1.00 1.33 H new ATOM 1006 N TYR A 94 10.549 8.187 1.312 1.00 1.23 N ATOM 1007 CA TYR A 94 10.939 8.119 2.705 1.00 1.60 C ATOM 1008 C TYR A 94 12.296 7.446 2.823 1.00 1.67 C ATOM 1009 O TYR A 94 12.453 6.271 2.478 1.00 1.62 O ATOM 1010 CB TYR A 94 9.891 7.356 3.517 1.00 1.88 C ATOM 1011 CG TYR A 94 10.035 7.521 5.016 1.00 2.23 C ATOM 1012 CD1 TYR A 94 10.946 6.753 5.732 1.00 2.63 C ATOM 1013 CD2 TYR A 94 9.263 8.440 5.715 1.00 2.62 C ATOM 1014 CE1 TYR A 94 11.086 6.898 7.099 1.00 3.18 C ATOM 1015 CE2 TYR A 94 9.397 8.591 7.082 1.00 3.33 C ATOM 1016 CZ TYR A 94 10.294 7.829 7.769 1.00 3.51 C ATOM 1017 OH TYR A 94 10.438 7.969 9.131 1.00 4.29 O ATOM 0 H TYR A 94 10.455 7.281 0.853 1.00 1.23 H new ATOM 0 HA TYR A 94 11.008 9.131 3.105 1.00 1.60 H new ATOM 0 HB2 TYR A 94 8.898 7.693 3.218 1.00 1.88 H new ATOM 0 HB3 TYR A 94 9.956 6.296 3.270 1.00 1.88 H new ATOM 0 HD1 TYR A 94 11.555 6.030 5.210 1.00 2.63 H new ATOM 0 HD2 TYR A 94 8.546 9.047 5.181 1.00 2.62 H new ATOM 0 HE1 TYR A 94 11.801 6.297 7.642 1.00 3.18 H new ATOM 0 HE2 TYR A 94 8.790 9.314 7.607 1.00 3.33 H new ATOM 0 HH TYR A 94 9.820 8.656 9.456 1.00 4.29 H new ATOM 1170 N LYS A 104 15.458 3.059 1.173 1.00 1.52 N ATOM 1171 CA LYS A 104 14.744 4.269 0.785 1.00 1.37 C ATOM 1172 C LYS A 104 13.748 3.972 -0.329 1.00 1.18 C ATOM 1173 O LYS A 104 14.145 3.663 -1.461 1.00 1.26 O ATOM 1174 CB LYS A 104 15.715 5.352 0.312 1.00 1.53 C ATOM 1175 CG LYS A 104 15.014 6.644 -0.080 1.00 1.64 C ATOM 1176 CD LYS A 104 15.935 7.599 -0.817 1.00 2.24 C ATOM 1177 CE LYS A 104 15.221 8.905 -1.118 1.00 2.60 C ATOM 1178 NZ LYS A 104 16.049 9.838 -1.926 1.00 3.12 N ATOM 0 HA LYS A 104 14.209 4.629 1.664 1.00 1.37 H new ATOM 0 HB2 LYS A 104 16.434 5.560 1.105 1.00 1.53 H new ATOM 0 HB3 LYS A 104 16.281 4.978 -0.541 1.00 1.53 H new ATOM 0 HG2 LYS A 104 14.155 6.412 -0.710 1.00 1.64 H new ATOM 0 HG3 LYS A 104 14.630 7.132 0.816 1.00 1.64 H new ATOM 0 HD2 LYS A 104 16.823 7.794 -0.215 1.00 2.24 H new ATOM 0 HD3 LYS A 104 16.274 7.141 -1.746 1.00 2.24 H new ATOM 0 HE2 LYS A 104 14.294 8.693 -1.651 1.00 2.60 H new ATOM 0 HE3 LYS A 104 14.946 9.388 -0.181 1.00 2.60 H new ATOM 0 HZ1 LYS A 104 15.502 10.699 -2.131 1.00 3.12 H new ATOM 0 HZ2 LYS A 104 16.906 10.091 -1.394 1.00 3.12 H new ATOM 0 HZ3 LYS A 104 16.319 9.378 -2.819 1.00 3.12 H new ATOM 1192 N VAL A 105 12.464 4.069 -0.010 1.00 1.04 N ATOM 1193 CA VAL A 105 11.423 3.828 -0.986 1.00 0.90 C ATOM 1194 C VAL A 105 10.604 5.080 -1.241 1.00 0.72 C ATOM 1195 O VAL A 105 10.641 6.036 -0.464 1.00 0.75 O ATOM 1196 CB VAL A 105 10.611 2.841 -0.636 1.00 1.00 C ATOM 1197 CG1 VAL A 105 11.350 1.507 -0.650 1.00 1.23 C ATOM 1198 CG2 VAL A 105 9.976 3.094 0.726 1.00 1.11 C ATOM 0 H VAL A 105 12.124 4.314 0.920 1.00 1.04 H new ATOM 0 HA VAL A 105 11.937 3.535 -1.901 1.00 0.90 H new ATOM 0 HB VAL A 105 9.806 2.798 -1.370 1.00 1.00 H new ATOM 0 HG11 VAL A 105 10.666 0.709 -0.360 1.00 1.23 H new ATOM 0 HG12 VAL A 105 11.730 1.312 -1.653 1.00 1.23 H new ATOM 0 HG13 VAL A 105 12.182 1.545 0.053 1.00 1.23 H new ATOM 0 HG21 VAL A 105 9.317 2.264 0.980 1.00 1.11 H new ATOM 0 HG22 VAL A 105 10.757 3.181 1.481 1.00 1.11 H new ATOM 0 HG23 VAL A 105 9.399 4.018 0.693 1.00 1.11 H new ATOM 1208 N LYS A 106 9.914 5.082 -2.360 1.00 0.64 N ATOM 1209 CA LYS A 106 9.043 6.181 -2.726 1.00 0.59 C ATOM 1210 C LYS A 106 7.650 5.644 -2.998 1.00 0.53 C ATOM 1211 O LYS A 106 7.477 4.742 -3.814 1.00 0.68 O ATOM 1212 CB LYS A 106 9.596 6.906 -3.956 1.00 0.79 C ATOM 1213 CG LYS A 106 8.832 8.164 -4.333 1.00 1.39 C ATOM 1214 CD LYS A 106 9.527 8.912 -5.459 1.00 1.61 C ATOM 1215 CE LYS A 106 8.828 10.226 -5.767 1.00 2.08 C ATOM 1216 NZ LYS A 106 9.594 11.052 -6.736 1.00 2.36 N ATOM 0 H LYS A 106 9.940 4.324 -3.042 1.00 0.64 H new ATOM 0 HA LYS A 106 8.993 6.898 -1.906 1.00 0.59 H new ATOM 0 HB2 LYS A 106 10.638 7.169 -3.771 1.00 0.79 H new ATOM 0 HB3 LYS A 106 9.586 6.220 -4.803 1.00 0.79 H new ATOM 0 HG2 LYS A 106 7.820 7.900 -4.639 1.00 1.39 H new ATOM 0 HG3 LYS A 106 8.743 8.813 -3.462 1.00 1.39 H new ATOM 0 HD2 LYS A 106 10.564 9.106 -5.184 1.00 1.61 H new ATOM 0 HD3 LYS A 106 9.546 8.290 -6.354 1.00 1.61 H new ATOM 0 HE2 LYS A 106 7.836 10.023 -6.169 1.00 2.08 H new ATOM 0 HE3 LYS A 106 8.689 10.787 -4.843 1.00 2.08 H new ATOM 0 HZ1 LYS A 106 9.082 11.939 -6.918 1.00 2.36 H new ATOM 0 HZ2 LYS A 106 10.532 11.269 -6.342 1.00 2.36 H new ATOM 0 HZ3 LYS A 106 9.705 10.528 -7.627 1.00 2.36 H new ATOM 1230 N VAL A 107 6.666 6.177 -2.295 1.00 0.47 N ATOM 1231 CA VAL A 107 5.305 5.679 -2.406 1.00 0.49 C ATOM 1232 C VAL A 107 4.482 6.593 -3.278 1.00 0.45 C ATOM 1233 O VAL A 107 4.337 7.774 -2.971 1.00 0.74 O ATOM 1234 CB VAL A 107 4.685 5.609 -1.236 1.00 0.60 C ATOM 1235 CG1 VAL A 107 3.556 4.587 -1.298 1.00 0.99 C ATOM 1236 CG2 VAL A 107 5.641 5.297 -0.090 1.00 1.11 C ATOM 0 H VAL A 107 6.783 6.952 -1.643 1.00 0.47 H new ATOM 0 HA VAL A 107 5.391 4.679 -2.831 1.00 0.49 H new ATOM 0 HB VAL A 107 4.262 6.592 -1.031 1.00 0.60 H new ATOM 0 HG11 VAL A 107 3.055 4.539 -0.331 1.00 0.99 H new ATOM 0 HG12 VAL A 107 2.839 4.883 -2.064 1.00 0.99 H new ATOM 0 HG13 VAL A 107 3.965 3.607 -1.543 1.00 0.99 H new ATOM 0 HG21 VAL A 107 5.084 5.251 0.846 1.00 1.11 H new ATOM 0 HG22 VAL A 107 6.126 4.338 -0.272 1.00 1.11 H new ATOM 0 HG23 VAL A 107 6.397 6.079 -0.024 1.00 1.11 H new ATOM 1246 N HIS A 108 3.961 6.075 -4.371 1.00 0.30 N ATOM 1247 CA HIS A 108 2.962 6.807 -5.108 1.00 0.31 C ATOM 1248 C HIS A 108 1.619 6.144 -4.873 1.00 0.28 C ATOM 1249 O HIS A 108 1.327 5.085 -5.419 1.00 0.31 O ATOM 1250 CB HIS A 108 3.280 6.866 -6.608 1.00 0.43 C ATOM 1251 CG HIS A 108 2.502 7.928 -7.333 1.00 0.56 C ATOM 1252 ND1 HIS A 108 3.007 8.646 -8.394 1.00 0.94 N ATOM 1253 CD2 HIS A 108 1.244 8.391 -7.138 1.00 0.71 C ATOM 1254 CE1 HIS A 108 2.096 9.503 -8.815 1.00 1.01 C ATOM 1255 NE2 HIS A 108 1.018 9.369 -8.070 1.00 0.80 N ATOM 0 H HIS A 108 4.209 5.166 -4.761 1.00 0.30 H new ATOM 0 HA HIS A 108 2.945 7.838 -4.754 1.00 0.31 H new ATOM 0 HB2 HIS A 108 4.346 7.050 -6.741 1.00 0.43 H new ATOM 0 HB3 HIS A 108 3.066 5.896 -7.057 1.00 0.43 H new ATOM 0 HD2 HIS A 108 0.547 8.051 -6.386 1.00 0.71 H new ATOM 0 HE1 HIS A 108 2.214 10.198 -9.633 1.00 1.01 H new ATOM 0 HE2 HIS A 108 0.156 9.905 -8.171 1.00 0.80 H new ATOM 1264 N MET A 109 0.817 6.775 -4.048 1.00 0.31 N ATOM 1265 CA MET A 109 -0.518 6.301 -3.762 1.00 0.33 C ATOM 1266 C MET A 109 -1.484 7.059 -4.631 1.00 0.37 C ATOM 1267 O MET A 109 -1.247 8.226 -4.935 1.00 0.55 O ATOM 1268 CB MET A 109 -0.851 6.506 -2.283 1.00 0.43 C ATOM 1269 CG MET A 109 0.014 5.681 -1.342 1.00 0.77 C ATOM 1270 SD MET A 109 -0.200 6.129 0.393 1.00 1.28 S ATOM 1271 CE MET A 109 0.384 7.823 0.379 1.00 2.22 C ATOM 0 H MET A 109 1.071 7.632 -3.556 1.00 0.31 H new ATOM 0 HA MET A 109 -0.589 5.234 -3.973 1.00 0.33 H new ATOM 0 HB2 MET A 109 -0.736 7.562 -2.037 1.00 0.43 H new ATOM 0 HB3 MET A 109 -1.898 6.252 -2.117 1.00 0.43 H new ATOM 0 HG2 MET A 109 -0.225 4.625 -1.470 1.00 0.77 H new ATOM 0 HG3 MET A 109 1.061 5.807 -1.617 1.00 0.77 H new ATOM 0 HE1 MET A 109 1.138 7.954 1.155 1.00 2.22 H new ATOM 0 HE2 MET A 109 0.822 8.049 -0.593 1.00 2.22 H new ATOM 0 HE3 MET A 109 -0.452 8.497 0.566 1.00 2.22 H new ATOM 1281 N LYS A 110 -2.541 6.409 -5.064 1.00 0.27 N ATOM 1282 CA LYS A 110 -3.520 7.075 -5.892 1.00 0.30 C ATOM 1283 C LYS A 110 -4.897 6.529 -5.597 1.00 0.24 C ATOM 1284 O LYS A 110 -5.107 5.319 -5.601 1.00 0.24 O ATOM 1285 CB LYS A 110 -3.197 6.919 -7.387 1.00 0.43 C ATOM 1286 CG LYS A 110 -3.168 5.474 -7.863 1.00 0.64 C ATOM 1287 CD LYS A 110 -3.226 5.362 -9.380 1.00 0.78 C ATOM 1288 CE LYS A 110 -1.969 5.900 -10.043 1.00 1.38 C ATOM 1289 NZ LYS A 110 -1.989 5.682 -11.512 1.00 1.73 N ATOM 0 H LYS A 110 -2.743 5.430 -4.859 1.00 0.27 H new ATOM 0 HA LYS A 110 -3.492 8.139 -5.657 1.00 0.30 H new ATOM 0 HB2 LYS A 110 -3.938 7.468 -7.968 1.00 0.43 H new ATOM 0 HB3 LYS A 110 -2.229 7.378 -7.590 1.00 0.43 H new ATOM 0 HG2 LYS A 110 -2.260 4.993 -7.500 1.00 0.64 H new ATOM 0 HG3 LYS A 110 -4.010 4.934 -7.429 1.00 0.64 H new ATOM 0 HD2 LYS A 110 -3.364 4.318 -9.661 1.00 0.78 H new ATOM 0 HD3 LYS A 110 -4.093 5.909 -9.750 1.00 0.78 H new ATOM 0 HE2 LYS A 110 -1.874 6.966 -9.834 1.00 1.38 H new ATOM 0 HE3 LYS A 110 -1.094 5.412 -9.614 1.00 1.38 H new ATOM 0 HZ1 LYS A 110 -1.116 6.061 -11.931 1.00 1.73 H new ATOM 0 HZ2 LYS A 110 -2.054 4.663 -11.711 1.00 1.73 H new ATOM 0 HZ3 LYS A 110 -2.811 6.168 -11.924 1.00 1.73 H new ATOM 1303 N LYS A 111 -5.819 7.417 -5.302 1.00 0.23 N ATOM 1304 CA LYS A 111 -7.193 7.050 -5.195 1.00 0.22 C ATOM 1305 C LYS A 111 -7.662 6.417 -6.494 1.00 0.22 C ATOM 1306 O LYS A 111 -7.693 7.062 -7.543 1.00 0.29 O ATOM 1307 CB LYS A 111 -7.964 8.309 -4.878 1.00 0.28 C ATOM 1308 CG LYS A 111 -9.466 8.124 -4.779 1.00 0.35 C ATOM 1309 CD LYS A 111 -10.130 9.410 -4.330 1.00 0.53 C ATOM 1310 CE LYS A 111 -11.498 9.146 -3.712 1.00 0.91 C ATOM 1311 NZ LYS A 111 -12.495 8.691 -4.717 1.00 1.78 N ATOM 0 H LYS A 111 -5.629 8.405 -5.132 1.00 0.23 H new ATOM 0 HA LYS A 111 -7.351 6.313 -4.408 1.00 0.22 H new ATOM 0 HB2 LYS A 111 -7.599 8.715 -3.935 1.00 0.28 H new ATOM 0 HB3 LYS A 111 -7.753 9.052 -5.648 1.00 0.28 H new ATOM 0 HG2 LYS A 111 -9.866 7.820 -5.746 1.00 0.35 H new ATOM 0 HG3 LYS A 111 -9.694 7.324 -4.074 1.00 0.35 H new ATOM 0 HD2 LYS A 111 -9.493 9.915 -3.604 1.00 0.53 H new ATOM 0 HD3 LYS A 111 -10.238 10.082 -5.182 1.00 0.53 H new ATOM 0 HE2 LYS A 111 -11.402 8.391 -2.932 1.00 0.91 H new ATOM 0 HE3 LYS A 111 -11.859 10.056 -3.232 1.00 0.91 H new ATOM 0 HZ1 LYS A 111 -13.445 8.998 -4.427 1.00 1.78 H new ATOM 0 HZ2 LYS A 111 -12.266 9.102 -5.644 1.00 1.78 H new ATOM 0 HZ3 LYS A 111 -12.472 7.653 -4.783 1.00 1.78 H new ATOM 1325 N ALA A 112 -7.978 5.131 -6.402 1.00 0.22 N ATOM 1326 CA ALA A 112 -8.336 4.331 -7.551 1.00 0.26 C ATOM 1327 C ALA A 112 -9.477 4.979 -8.315 1.00 0.38 C ATOM 1328 O ALA A 112 -10.430 5.481 -7.715 1.00 0.45 O ATOM 1329 CB ALA A 112 -8.729 2.930 -7.119 1.00 0.33 C ATOM 0 H ALA A 112 -7.991 4.618 -5.521 1.00 0.22 H new ATOM 0 HA ALA A 112 -7.468 4.266 -8.207 1.00 0.26 H new ATOM 0 HB1 ALA A 112 -8.996 2.340 -7.996 1.00 0.33 H new ATOM 0 HB2 ALA A 112 -7.891 2.459 -6.606 1.00 0.33 H new ATOM 0 HB3 ALA A 112 -9.583 2.984 -6.444 1.00 0.33 H new ATOM 1335 N LEU A 113 -9.388 4.951 -9.632 1.00 0.47 N ATOM 1336 CA LEU A 113 -10.391 5.580 -10.479 1.00 0.64 C ATOM 1337 C LEU A 113 -11.726 4.844 -10.382 1.00 0.76 C ATOM 1338 O LEU A 113 -12.743 5.307 -10.901 1.00 0.96 O ATOM 1339 CB LEU A 113 -9.904 5.610 -11.927 1.00 0.76 C ATOM 1340 CG LEU A 113 -8.534 6.263 -12.135 1.00 1.55 C ATOM 1341 CD1 LEU A 113 -8.110 6.160 -13.590 1.00 2.27 C ATOM 1342 CD2 LEU A 113 -8.557 7.719 -11.693 1.00 2.39 C ATOM 0 H LEU A 113 -8.630 4.498 -10.142 1.00 0.47 H new ATOM 0 HA LEU A 113 -10.544 6.602 -10.133 1.00 0.64 H new ATOM 0 HB2 LEU A 113 -9.863 4.587 -12.302 1.00 0.76 H new ATOM 0 HB3 LEU A 113 -10.639 6.142 -12.531 1.00 0.76 H new ATOM 0 HG LEU A 113 -7.807 5.730 -11.522 1.00 1.55 H new ATOM 0 HD11 LEU A 113 -7.135 6.629 -13.719 1.00 2.27 H new ATOM 0 HD12 LEU A 113 -8.049 5.110 -13.878 1.00 2.27 H new ATOM 0 HD13 LEU A 113 -8.842 6.666 -14.219 1.00 2.27 H new ATOM 0 HD21 LEU A 113 -7.574 8.162 -11.850 1.00 2.39 H new ATOM 0 HD22 LEU A 113 -9.298 8.265 -12.277 1.00 2.39 H new ATOM 0 HD23 LEU A 113 -8.815 7.774 -10.636 1.00 2.39 H new ATOM 1354 N SER A 114 -11.710 3.696 -9.717 1.00 0.73 N ATOM 1355 CA SER A 114 -12.918 2.929 -9.471 1.00 0.92 C ATOM 1356 C SER A 114 -13.804 3.639 -8.446 1.00 0.93 C ATOM 1357 O SER A 114 -15.030 3.654 -8.576 1.00 1.27 O ATOM 1358 CB SER A 114 -12.545 1.535 -8.967 1.00 1.04 C ATOM 1359 OG SER A 114 -11.556 0.946 -9.798 1.00 1.66 O ATOM 0 H SER A 114 -10.863 3.275 -9.336 1.00 0.73 H new ATOM 0 HA SER A 114 -13.476 2.839 -10.403 1.00 0.92 H new ATOM 0 HB2 SER A 114 -12.175 1.600 -7.944 1.00 1.04 H new ATOM 0 HB3 SER A 114 -13.432 0.902 -8.945 1.00 1.04 H new ATOM 0 HG SER A 114 -11.330 0.055 -9.457 1.00 1.66 H new ATOM 1365 N GLY A 115 -13.176 4.235 -7.436 1.00 0.71 N ATOM 1366 CA GLY A 115 -13.921 4.933 -6.411 1.00 0.79 C ATOM 1367 C GLY A 115 -13.268 4.842 -5.044 1.00 0.78 C ATOM 1368 O GLY A 115 -12.248 5.487 -4.789 1.00 1.52 O ATOM 0 H GLY A 115 -12.164 4.245 -7.312 1.00 0.71 H new ATOM 0 HA2 GLY A 115 -14.021 5.981 -6.692 1.00 0.79 H new ATOM 0 HA3 GLY A 115 -14.928 4.520 -6.356 1.00 0.79 H new ATOM 1372 N ASP A 116 -13.850 4.028 -4.172 1.00 0.72 N ATOM 1373 CA ASP A 116 -13.398 3.915 -2.784 1.00 0.85 C ATOM 1374 C ASP A 116 -12.305 2.866 -2.623 1.00 0.80 C ATOM 1375 O ASP A 116 -12.486 1.840 -1.962 1.00 1.40 O ATOM 1376 CB ASP A 116 -14.569 3.598 -1.854 1.00 1.25 C ATOM 1377 CG ASP A 116 -15.335 4.835 -1.444 1.00 2.10 C ATOM 1378 OD1 ASP A 116 -15.339 5.162 -0.241 1.00 2.63 O ATOM 1379 OD2 ASP A 116 -15.940 5.490 -2.321 1.00 2.79 O ATOM 0 H ASP A 116 -14.644 3.430 -4.401 1.00 0.72 H new ATOM 0 HA ASP A 116 -12.976 4.881 -2.508 1.00 0.85 H new ATOM 0 HB2 ASP A 116 -15.246 2.904 -2.352 1.00 1.25 H new ATOM 0 HB3 ASP A 116 -14.195 3.094 -0.963 1.00 1.25 H new ATOM 1384 N SER A 117 -11.175 3.142 -3.242 1.00 0.42 N ATOM 1385 CA SER A 117 -9.993 2.308 -3.156 1.00 0.29 C ATOM 1386 C SER A 117 -8.779 3.156 -3.494 1.00 0.22 C ATOM 1387 O SER A 117 -8.915 4.208 -4.113 1.00 0.25 O ATOM 1388 CB SER A 117 -10.120 1.104 -4.083 1.00 0.34 C ATOM 1389 OG SER A 117 -10.826 1.427 -5.271 1.00 0.44 O ATOM 0 H SER A 117 -11.050 3.967 -3.829 1.00 0.42 H new ATOM 0 HA SER A 117 -9.880 1.917 -2.145 1.00 0.29 H new ATOM 0 HB2 SER A 117 -9.127 0.736 -4.339 1.00 0.34 H new ATOM 0 HB3 SER A 117 -10.635 0.297 -3.562 1.00 0.34 H new ATOM 0 HG SER A 117 -10.887 0.633 -5.842 1.00 0.44 H new ATOM 1395 N TYR A 118 -7.608 2.737 -3.055 1.00 0.19 N ATOM 1396 CA TYR A 118 -6.388 3.519 -3.267 1.00 0.19 C ATOM 1397 C TYR A 118 -5.214 2.603 -3.598 1.00 0.20 C ATOM 1398 O TYR A 118 -5.075 1.529 -3.020 1.00 0.25 O ATOM 1399 CB TYR A 118 -6.067 4.364 -2.023 1.00 0.22 C ATOM 1400 CG TYR A 118 -7.248 5.118 -1.486 1.00 0.23 C ATOM 1401 CD1 TYR A 118 -7.987 4.614 -0.436 1.00 0.30 C ATOM 1402 CD2 TYR A 118 -7.606 6.337 -2.022 1.00 0.25 C ATOM 1403 CE1 TYR A 118 -9.060 5.314 0.078 1.00 0.35 C ATOM 1404 CE2 TYR A 118 -8.679 7.046 -1.522 1.00 0.30 C ATOM 1405 CZ TYR A 118 -9.453 6.488 -0.523 1.00 0.34 C ATOM 1406 OH TYR A 118 -10.461 7.234 0.046 1.00 0.42 O ATOM 0 H TYR A 118 -7.467 1.862 -2.549 1.00 0.19 H new ATOM 0 HA TYR A 118 -6.554 4.189 -4.111 1.00 0.19 H new ATOM 0 HB2 TYR A 118 -5.678 3.711 -1.242 1.00 0.22 H new ATOM 0 HB3 TYR A 118 -5.276 5.072 -2.270 1.00 0.22 H new ATOM 0 HD1 TYR A 118 -7.722 3.658 -0.010 1.00 0.30 H new ATOM 0 HD2 TYR A 118 -7.038 6.743 -2.846 1.00 0.25 H new ATOM 0 HE1 TYR A 118 -9.587 4.943 0.945 1.00 0.35 H new ATOM 0 HE2 TYR A 118 -8.911 8.028 -1.908 1.00 0.30 H new ATOM 0 HH TYR A 118 -10.622 8.034 -0.496 1.00 0.42 H new ATOM 1416 N TRP A 119 -4.378 3.021 -4.538 1.00 0.20 N ATOM 1417 CA TRP A 119 -3.241 2.233 -4.943 1.00 0.22 C ATOM 1418 C TRP A 119 -2.002 2.619 -4.166 1.00 0.25 C ATOM 1419 O TRP A 119 -1.926 3.698 -3.579 1.00 0.27 O ATOM 1420 CB TRP A 119 -2.957 2.446 -6.418 1.00 0.25 C ATOM 1421 CG TRP A 119 -4.005 1.926 -7.341 1.00 0.26 C ATOM 1422 CD1 TRP A 119 -5.285 2.377 -7.486 1.00 0.27 C ATOM 1423 CD2 TRP A 119 -3.838 0.870 -8.277 1.00 0.30 C ATOM 1424 NE1 TRP A 119 -5.935 1.627 -8.443 1.00 0.32 N ATOM 1425 CE2 TRP A 119 -5.062 0.698 -8.943 1.00 0.33 C ATOM 1426 CE3 TRP A 119 -2.768 0.048 -8.606 1.00 0.34 C ATOM 1427 CZ2 TRP A 119 -5.241 -0.274 -9.923 1.00 0.40 C ATOM 1428 CZ3 TRP A 119 -2.938 -0.908 -9.572 1.00 0.40 C ATOM 1429 CH2 TRP A 119 -4.167 -1.068 -10.226 1.00 0.42 C ATOM 0 H TRP A 119 -4.474 3.908 -5.032 1.00 0.20 H new ATOM 0 HA TRP A 119 -3.482 1.188 -4.746 1.00 0.22 H new ATOM 0 HB2 TRP A 119 -2.832 3.514 -6.598 1.00 0.25 H new ATOM 0 HB3 TRP A 119 -2.008 1.968 -6.663 1.00 0.25 H new ATOM 0 HD1 TRP A 119 -5.722 3.197 -6.935 1.00 0.27 H new ATOM 0 HE1 TRP A 119 -6.906 1.745 -8.731 1.00 0.32 H new ATOM 0 HE3 TRP A 119 -1.816 0.161 -8.108 1.00 0.34 H new ATOM 0 HZ2 TRP A 119 -6.189 -0.397 -10.425 1.00 0.40 H new ATOM 0 HZ3 TRP A 119 -2.110 -1.550 -9.834 1.00 0.40 H new ATOM 0 HH2 TRP A 119 -4.269 -1.832 -10.983 1.00 0.42 H new ATOM 1440 N VAL A 120 -1.033 1.731 -4.206 1.00 0.28 N ATOM 1441 CA VAL A 120 0.252 1.924 -3.562 1.00 0.32 C ATOM 1442 C VAL A 120 1.362 1.466 -4.505 1.00 0.34 C ATOM 1443 O VAL A 120 1.600 0.269 -4.660 1.00 0.43 O ATOM 1444 CB VAL A 120 0.337 1.226 -2.430 1.00 0.38 C ATOM 1445 CG1 VAL A 120 1.702 1.413 -1.773 1.00 0.56 C ATOM 1446 CG2 VAL A 120 -0.767 1.589 -1.446 1.00 0.62 C ATOM 0 H VAL A 120 -1.115 0.839 -4.694 1.00 0.28 H new ATOM 0 HA VAL A 120 0.357 2.983 -3.327 1.00 0.32 H new ATOM 0 HB VAL A 120 0.212 0.177 -2.699 1.00 0.38 H new ATOM 0 HG11 VAL A 120 1.745 0.833 -0.851 1.00 0.56 H new ATOM 0 HG12 VAL A 120 2.483 1.072 -2.453 1.00 0.56 H new ATOM 0 HG13 VAL A 120 1.855 2.468 -1.545 1.00 0.56 H new ATOM 0 HG21 VAL A 120 -0.656 0.995 -0.539 1.00 0.62 H new ATOM 0 HG22 VAL A 120 -0.698 2.648 -1.196 1.00 0.62 H new ATOM 0 HG23 VAL A 120 -1.738 1.385 -1.897 1.00 0.62 H new ATOM 1456 N PHE A 121 2.023 2.409 -5.152 1.00 0.34 N ATOM 1457 CA PHE A 121 3.170 2.087 -5.989 1.00 0.42 C ATOM 1458 C PHE A 121 4.452 2.428 -5.248 1.00 0.40 C ATOM 1459 O PHE A 121 4.780 3.602 -5.086 1.00 0.49 O ATOM 1460 CB PHE A 121 3.147 2.870 -7.306 1.00 0.61 C ATOM 1461 CG PHE A 121 1.965 2.595 -8.196 1.00 0.49 C ATOM 1462 CD1 PHE A 121 0.716 3.097 -7.874 1.00 0.52 C ATOM 1463 CD2 PHE A 121 2.098 1.827 -9.340 1.00 0.98 C ATOM 1464 CE1 PHE A 121 -0.378 2.839 -8.678 1.00 0.96 C ATOM 1465 CE2 PHE A 121 1.008 1.568 -10.148 1.00 1.49 C ATOM 1466 CZ PHE A 121 -0.204 2.097 -9.862 1.00 1.45 C ATOM 0 H PHE A 121 1.788 3.401 -5.116 1.00 0.34 H new ATOM 0 HA PHE A 121 3.124 1.022 -6.215 1.00 0.42 H new ATOM 0 HB2 PHE A 121 3.168 3.935 -7.077 1.00 0.61 H new ATOM 0 HB3 PHE A 121 4.058 2.645 -7.860 1.00 0.61 H new ATOM 0 HD1 PHE A 121 0.595 3.697 -6.984 1.00 0.52 H new ATOM 0 HD2 PHE A 121 3.065 1.426 -9.604 1.00 0.98 H new ATOM 0 HE1 PHE A 121 -1.356 3.203 -8.401 1.00 0.96 H new ATOM 0 HE2 PHE A 121 1.124 0.937 -11.017 1.00 1.49 H new ATOM 0 HZ PHE A 121 -1.033 1.951 -10.538 1.00 1.45 H new ATOM 1476 N VAL A 122 5.162 1.417 -4.780 1.00 0.49 N ATOM 1477 CA VAL A 122 6.428 1.649 -4.116 1.00 0.61 C ATOM 1478 C VAL A 122 7.577 1.570 -5.124 1.00 0.73 C ATOM 1479 O VAL A 122 7.511 0.829 -6.108 1.00 0.95 O ATOM 1480 CB VAL A 122 6.612 0.813 -3.092 1.00 0.77 C ATOM 1481 CG1 VAL A 122 6.793 -0.626 -3.556 1.00 1.61 C ATOM 1482 CG2 VAL A 122 7.771 1.252 -2.210 1.00 1.52 C ATOM 0 H VAL A 122 4.886 0.437 -4.847 1.00 0.49 H new ATOM 0 HA VAL A 122 6.411 2.655 -3.696 1.00 0.61 H new ATOM 0 HB VAL A 122 5.704 0.850 -2.490 1.00 0.77 H new ATOM 0 HG11 VAL A 122 6.940 -1.272 -2.690 1.00 1.61 H new ATOM 0 HG12 VAL A 122 5.906 -0.947 -4.102 1.00 1.61 H new ATOM 0 HG13 VAL A 122 7.663 -0.691 -4.209 1.00 1.61 H new ATOM 0 HG21 VAL A 122 7.890 0.547 -1.387 1.00 1.52 H new ATOM 0 HG22 VAL A 122 8.687 1.279 -2.800 1.00 1.52 H new ATOM 0 HG23 VAL A 122 7.568 2.245 -1.810 1.00 1.52 H new ATOM 1492 N LYS A 123 8.583 2.409 -4.930 1.00 0.76 N ATOM 1493 CA LYS A 123 9.716 2.469 -5.828 1.00 0.97 C ATOM 1494 C LYS A 123 10.959 2.885 -5.057 1.00 1.04 C ATOM 1495 O LYS A 123 11.057 4.021 -4.599 1.00 1.02 O ATOM 1496 CB LYS A 123 9.428 3.469 -6.955 1.00 1.11 C ATOM 1497 CG LYS A 123 10.559 3.622 -7.960 1.00 1.66 C ATOM 1498 CD LYS A 123 10.275 4.748 -8.942 1.00 2.03 C ATOM 1499 CE LYS A 123 11.416 4.932 -9.931 1.00 2.74 C ATOM 1500 NZ LYS A 123 11.527 3.798 -10.889 1.00 3.45 N ATOM 0 H LYS A 123 8.633 3.063 -4.149 1.00 0.76 H new ATOM 0 HA LYS A 123 9.887 1.485 -6.265 1.00 0.97 H new ATOM 0 HB2 LYS A 123 8.528 3.154 -7.483 1.00 1.11 H new ATOM 0 HB3 LYS A 123 9.214 4.443 -6.515 1.00 1.11 H new ATOM 0 HG2 LYS A 123 11.492 3.822 -7.433 1.00 1.66 H new ATOM 0 HG3 LYS A 123 10.694 2.687 -8.504 1.00 1.66 H new ATOM 0 HD2 LYS A 123 9.354 4.534 -9.484 1.00 2.03 H new ATOM 0 HD3 LYS A 123 10.114 5.677 -8.394 1.00 2.03 H new ATOM 0 HE2 LYS A 123 11.267 5.859 -10.485 1.00 2.74 H new ATOM 0 HE3 LYS A 123 12.353 5.035 -9.385 1.00 2.74 H new ATOM 0 HZ1 LYS A 123 12.263 4.009 -11.593 1.00 3.45 H new ATOM 0 HZ2 LYS A 123 11.780 2.931 -10.373 1.00 3.45 H new ATOM 0 HZ3 LYS A 123 10.616 3.660 -11.371 1.00 3.45 H new