USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=15 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 USER MOD Set 1.2: A 87 ASN : amide:sc= -0.328 K(o=-0.33,f=-3!) USER MOD Set 2.1: A 41 GLN : amide:sc= -0.984 K(o=-0.15,f=0.85) USER MOD Set 2.2: A 43 ASN : amide:sc= 0.834 K(o=-0.15,f=-0.98) USER MOD Single : A 32 GLN : amide:sc= -2.69! K(o=-2.7!,f=-1.3) USER MOD Single : A 38 ASN : amide:sc= 0.482 K(o=0.48,f=-0.11) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 165:sc= -0.017 (180deg=-0.236) USER MOD Single : A 89 ASN : amide:sc= -0.581 X(o=-0.58,f=-0.8) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 MET CE :methyl 151:sc= -0.372 (180deg=-1.32!) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 104 LYS NZ :NH3+ -179:sc=-0.000174 (180deg=-0.102) USER MOD Single : A 106 LYS NZ :NH3+ -178:sc= 1 (180deg=0.973) USER MOD Single : A 108 HIS : no HE2:sc= -2! K(o=-2!,f=0.00079) USER MOD Single : A 109 MET CE :methyl 154:sc= 0 (180deg=-0.502) USER MOD Single : A 110 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0688) USER MOD Single : A 111 LYS NZ :NH3+ 179:sc= 1.23 (180deg=1.22) USER MOD Single : A 114 SER OG : rot 180:sc= 0.0296 USER MOD Single : A 117 SER OG : rot -65:sc= 0.808 USER MOD Single : A 118 TYR OH : rot 25:sc= -0.0115 USER MOD Single : A 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N GLY A 29 6.368 -3.936 -6.863 1.00 1.43 N ATOM 51 CA GLY A 29 5.378 -3.627 -7.871 1.00 0.99 C ATOM 52 C GLY A 29 4.359 -2.622 -7.372 1.00 0.78 C ATOM 53 O GLY A 29 4.664 -1.789 -6.516 1.00 1.00 O ATOM 0 HA2 GLY A 29 5.874 -3.232 -8.758 1.00 0.99 H new ATOM 0 HA3 GLY A 29 4.868 -4.542 -8.172 1.00 0.99 H new ATOM 57 N ALA A 30 3.145 -2.712 -7.894 1.00 0.70 N ATOM 58 CA ALA A 30 2.076 -1.793 -7.532 1.00 0.54 C ATOM 59 C ALA A 30 0.871 -2.568 -7.014 1.00 0.49 C ATOM 60 O ALA A 30 0.302 -3.393 -7.731 1.00 0.60 O ATOM 61 CB ALA A 30 1.671 -0.970 -8.744 1.00 0.68 C ATOM 0 H ALA A 30 2.874 -3.420 -8.577 1.00 0.70 H new ATOM 0 HA ALA A 30 2.435 -1.127 -6.747 1.00 0.54 H new ATOM 0 HB1 ALA A 30 0.871 -0.284 -8.467 1.00 0.68 H new ATOM 0 HB2 ALA A 30 2.529 -0.401 -9.101 1.00 0.68 H new ATOM 0 HB3 ALA A 30 1.322 -1.634 -9.535 1.00 0.68 H new ATOM 67 N ILE A 31 0.482 -2.321 -5.778 1.00 0.40 N ATOM 68 CA ILE A 31 -0.683 -2.982 -5.219 1.00 0.39 C ATOM 69 C ILE A 31 -1.811 -1.984 -4.999 1.00 0.35 C ATOM 70 O ILE A 31 -1.576 -0.833 -4.645 1.00 0.36 O ATOM 71 CB ILE A 31 -0.379 -3.676 -4.109 1.00 0.46 C ATOM 72 CG1 ILE A 31 -1.594 -4.254 -3.379 1.00 0.48 C ATOM 73 CG2 ILE A 31 0.498 -2.869 -3.155 1.00 0.52 C ATOM 74 CD1 ILE A 31 -2.191 -3.372 -2.295 1.00 0.90 C ATOM 0 H ILE A 31 0.951 -1.673 -5.145 1.00 0.40 H new ATOM 0 HA ILE A 31 -1.038 -3.716 -5.942 1.00 0.39 H new ATOM 0 HB ILE A 31 0.193 -4.533 -4.463 1.00 0.46 H new ATOM 0 HG12 ILE A 31 -2.369 -4.469 -4.115 1.00 0.48 H new ATOM 0 HG13 ILE A 31 -1.307 -5.205 -2.931 1.00 0.48 H new ATOM 0 HG21 ILE A 31 0.720 -3.467 -2.271 1.00 0.52 H new ATOM 0 HG22 ILE A 31 1.429 -2.601 -3.655 1.00 0.52 H new ATOM 0 HG23 ILE A 31 -0.028 -1.962 -2.857 1.00 0.52 H new ATOM 0 HD11 ILE A 31 -3.045 -3.878 -1.844 1.00 0.90 H new ATOM 0 HD12 ILE A 31 -1.439 -3.176 -1.530 1.00 0.90 H new ATOM 0 HD13 ILE A 31 -2.518 -2.429 -2.732 1.00 0.90 H new ATOM 86 N GLN A 32 -3.022 -2.404 -5.321 1.00 0.38 N ATOM 87 CA GLN A 32 -4.191 -1.584 -5.091 1.00 0.40 C ATOM 88 C GLN A 32 -5.032 -2.168 -3.979 1.00 0.37 C ATOM 89 O GLN A 32 -5.388 -3.353 -3.994 1.00 0.44 O ATOM 90 CB GLN A 32 -5.033 -1.423 -6.356 1.00 0.50 C ATOM 91 CG GLN A 32 -5.562 -2.719 -6.944 1.00 0.55 C ATOM 92 CD GLN A 32 -6.775 -2.499 -7.825 1.00 1.11 C ATOM 93 OE1 GLN A 32 -6.658 -2.311 -9.031 1.00 2.22 O ATOM 94 NE2 GLN A 32 -7.953 -2.521 -7.225 1.00 0.93 N ATOM 0 H GLN A 32 -3.218 -3.311 -5.744 1.00 0.38 H new ATOM 0 HA GLN A 32 -3.842 -0.594 -4.798 1.00 0.40 H new ATOM 0 HB2 GLN A 32 -5.878 -0.772 -6.132 1.00 0.50 H new ATOM 0 HB3 GLN A 32 -4.433 -0.917 -7.112 1.00 0.50 H new ATOM 0 HG2 GLN A 32 -4.775 -3.199 -7.526 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -5.822 -3.402 -6.136 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -8.010 -2.680 -6.219 1.00 0.93 H new ATOM 0 HE22 GLN A 32 -8.805 -2.379 -7.768 1.00 0.93 H new ATOM 103 N LEU A 33 -5.328 -1.342 -3.010 1.00 0.34 N ATOM 104 CA LEU A 33 -6.165 -1.748 -1.900 1.00 0.36 C ATOM 105 C LEU A 33 -7.411 -0.893 -1.866 1.00 0.35 C ATOM 106 O LEU A 33 -7.445 0.185 -2.451 1.00 0.43 O ATOM 107 CB LEU A 33 -5.385 -1.674 -0.578 1.00 0.45 C ATOM 108 CG LEU A 33 -4.677 -0.346 -0.272 1.00 0.46 C ATOM 109 CD1 LEU A 33 -5.653 0.705 0.235 1.00 0.72 C ATOM 110 CD2 LEU A 33 -3.562 -0.562 0.737 1.00 0.71 C ATOM 0 H LEU A 33 -5.002 -0.377 -2.963 1.00 0.34 H new ATOM 0 HA LEU A 33 -6.468 -2.786 -2.035 1.00 0.36 H new ATOM 0 HB2 LEU A 33 -6.076 -1.888 0.238 1.00 0.45 H new ATOM 0 HB3 LEU A 33 -4.637 -2.467 -0.579 1.00 0.45 H new ATOM 0 HG LEU A 33 -4.247 0.023 -1.203 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -5.116 1.631 0.441 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -6.416 0.888 -0.522 1.00 0.72 H new ATOM 0 HD13 LEU A 33 -6.128 0.350 1.150 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -3.069 0.388 0.944 1.00 0.71 H new ATOM 0 HD22 LEU A 33 -3.980 -0.963 1.661 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -2.836 -1.266 0.331 1.00 0.71 H new ATOM 122 N ASP A 34 -8.441 -1.380 -1.221 1.00 0.35 N ATOM 123 CA ASP A 34 -9.654 -0.589 -1.076 1.00 0.45 C ATOM 124 C ASP A 34 -9.525 0.344 0.112 1.00 0.53 C ATOM 125 O ASP A 34 -8.812 0.058 1.074 1.00 0.58 O ATOM 126 CB ASP A 34 -10.909 -1.458 -0.949 1.00 0.55 C ATOM 127 CG ASP A 34 -10.811 -2.487 0.148 1.00 0.65 C ATOM 128 OD1 ASP A 34 -10.858 -2.108 1.341 1.00 0.88 O ATOM 129 OD2 ASP A 34 -10.700 -3.681 -0.186 1.00 1.15 O ATOM 0 H ASP A 34 -8.473 -2.305 -0.791 1.00 0.35 H new ATOM 0 HA ASP A 34 -9.772 -0.001 -1.986 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -11.770 -0.816 -0.760 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -11.090 -1.964 -1.897 1.00 0.55 H new ATOM 134 N GLY A 35 -10.221 1.467 0.031 1.00 0.67 N ATOM 135 CA GLY A 35 -10.119 2.489 1.056 1.00 0.84 C ATOM 136 C GLY A 35 -10.818 2.098 2.338 1.00 0.85 C ATOM 137 O GLY A 35 -10.906 2.886 3.277 1.00 1.20 O ATOM 0 H GLY A 35 -10.860 1.692 -0.732 1.00 0.67 H new ATOM 0 HA2 GLY A 35 -9.067 2.685 1.265 1.00 0.84 H new ATOM 0 HA3 GLY A 35 -10.548 3.418 0.681 1.00 0.84 H new ATOM 141 N ASP A 36 -11.311 0.879 2.378 1.00 0.69 N ATOM 142 CA ASP A 36 -12.009 0.379 3.542 1.00 0.83 C ATOM 143 C ASP A 36 -11.012 -0.260 4.496 1.00 0.83 C ATOM 144 O ASP A 36 -11.099 -0.093 5.715 1.00 1.10 O ATOM 145 CB ASP A 36 -13.069 -0.626 3.112 1.00 0.89 C ATOM 146 CG ASP A 36 -13.999 -1.016 4.248 1.00 1.24 C ATOM 147 OD1 ASP A 36 -14.853 -0.192 4.627 1.00 1.81 O ATOM 148 OD2 ASP A 36 -13.883 -2.157 4.756 1.00 1.77 O ATOM 0 H ASP A 36 -11.240 0.211 1.610 1.00 0.69 H new ATOM 0 HA ASP A 36 -12.504 1.202 4.057 1.00 0.83 H new ATOM 0 HB2 ASP A 36 -13.655 -0.203 2.296 1.00 0.89 H new ATOM 0 HB3 ASP A 36 -12.581 -1.520 2.724 1.00 0.89 H new ATOM 153 N GLY A 37 -10.047 -0.966 3.927 1.00 0.67 N ATOM 154 CA GLY A 37 -9.001 -1.573 4.724 1.00 0.81 C ATOM 155 C GLY A 37 -8.713 -2.994 4.291 1.00 0.78 C ATOM 156 O GLY A 37 -8.439 -3.870 5.123 1.00 1.05 O ATOM 0 H GLY A 37 -9.969 -1.130 2.923 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -8.092 -0.978 4.643 1.00 0.81 H new ATOM 0 HA3 GLY A 37 -9.294 -1.566 5.774 1.00 0.81 H new ATOM 160 N ASN A 38 -8.778 -3.230 2.990 1.00 0.61 N ATOM 161 CA ASN A 38 -8.593 -4.563 2.441 1.00 0.73 C ATOM 162 C ASN A 38 -7.723 -4.505 1.190 1.00 0.57 C ATOM 163 O ASN A 38 -7.675 -3.489 0.499 1.00 0.49 O ATOM 164 CB ASN A 38 -9.951 -5.191 2.105 1.00 0.95 C ATOM 165 CG ASN A 38 -10.940 -5.141 3.251 1.00 1.13 C ATOM 166 OD1 ASN A 38 -10.984 -6.045 4.090 1.00 1.57 O ATOM 167 ND2 ASN A 38 -11.746 -4.090 3.286 1.00 1.38 N ATOM 0 H ASN A 38 -8.959 -2.510 2.291 1.00 0.61 H new ATOM 0 HA ASN A 38 -8.093 -5.179 3.188 1.00 0.73 H new ATOM 0 HB2 ASN A 38 -10.378 -4.676 1.245 1.00 0.95 H new ATOM 0 HB3 ASN A 38 -9.799 -6.230 1.811 1.00 0.95 H new ATOM 0 HD21 ASN A 38 -12.440 -4.004 4.029 1.00 1.38 H new ATOM 0 HD22 ASN A 38 -11.673 -3.367 2.570 1.00 1.38 H new ATOM 174 N ILE A 39 -7.024 -5.597 0.921 1.00 0.65 N ATOM 175 CA ILE A 39 -6.148 -5.698 -0.235 1.00 0.57 C ATOM 176 C ILE A 39 -6.888 -6.358 -1.397 1.00 0.59 C ATOM 177 O ILE A 39 -7.374 -7.481 -1.271 1.00 0.77 O ATOM 178 CB ILE A 39 -5.078 -6.425 0.064 1.00 0.62 C ATOM 179 CG1 ILE A 39 -4.319 -5.841 1.259 1.00 0.72 C ATOM 180 CG2 ILE A 39 -4.150 -6.566 -1.144 1.00 0.61 C ATOM 181 CD1 ILE A 39 -3.745 -4.462 1.018 1.00 1.18 C ATOM 0 H ILE A 39 -7.048 -6.438 1.498 1.00 0.65 H new ATOM 0 HA ILE A 39 -5.838 -4.693 -0.522 1.00 0.57 H new ATOM 0 HB ILE A 39 -5.430 -7.418 0.342 1.00 0.62 H new ATOM 0 HG12 ILE A 39 -4.992 -5.797 2.116 1.00 0.72 H new ATOM 0 HG13 ILE A 39 -3.507 -6.518 1.525 1.00 0.72 H new ATOM 0 HG21 ILE A 39 -3.283 -7.166 -0.869 1.00 0.61 H new ATOM 0 HG22 ILE A 39 -4.685 -7.054 -1.959 1.00 0.61 H new ATOM 0 HG23 ILE A 39 -3.820 -5.578 -1.467 1.00 0.61 H new ATOM 0 HD11 ILE A 39 -3.224 -4.123 1.914 1.00 1.18 H new ATOM 0 HD12 ILE A 39 -3.045 -4.500 0.184 1.00 1.18 H new ATOM 0 HD13 ILE A 39 -4.552 -3.768 0.783 1.00 1.18 H new ATOM 193 N LEU A 40 -6.953 -5.674 -2.532 1.00 0.51 N ATOM 194 CA LEU A 40 -7.746 -6.155 -3.653 1.00 0.61 C ATOM 195 C LEU A 40 -6.872 -6.787 -4.735 1.00 0.60 C ATOM 196 O LEU A 40 -7.117 -7.918 -5.158 1.00 0.72 O ATOM 197 CB LEU A 40 -8.580 -5.011 -4.241 1.00 0.66 C ATOM 198 CG LEU A 40 -9.552 -5.414 -5.352 1.00 1.07 C ATOM 199 CD1 LEU A 40 -10.486 -6.512 -4.874 1.00 1.56 C ATOM 200 CD2 LEU A 40 -10.355 -4.209 -5.811 1.00 1.54 C ATOM 0 H LEU A 40 -6.470 -4.791 -2.699 1.00 0.51 H new ATOM 0 HA LEU A 40 -8.415 -6.929 -3.278 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -9.148 -4.546 -3.435 1.00 0.66 H new ATOM 0 HB3 LEU A 40 -7.902 -4.253 -4.632 1.00 0.66 H new ATOM 0 HG LEU A 40 -8.973 -5.794 -6.194 1.00 1.07 H new ATOM 0 HD11 LEU A 40 -11.169 -6.784 -5.678 1.00 1.56 H new ATOM 0 HD12 LEU A 40 -9.902 -7.385 -4.583 1.00 1.56 H new ATOM 0 HD13 LEU A 40 -11.058 -6.156 -4.017 1.00 1.56 H new ATOM 0 HD21 LEU A 40 -11.043 -4.510 -6.602 1.00 1.54 H new ATOM 0 HD22 LEU A 40 -10.921 -3.808 -4.971 1.00 1.54 H new ATOM 0 HD23 LEU A 40 -9.678 -3.444 -6.191 1.00 1.54 H new ATOM 212 N GLN A 41 -5.852 -6.068 -5.179 1.00 0.50 N ATOM 213 CA GLN A 41 -5.017 -6.548 -6.280 1.00 0.55 C ATOM 214 C GLN A 41 -3.551 -6.187 -6.064 1.00 0.46 C ATOM 215 O GLN A 41 -3.203 -5.017 -5.927 1.00 0.46 O ATOM 216 CB GLN A 41 -5.518 -5.960 -7.601 1.00 0.67 C ATOM 217 CG GLN A 41 -4.663 -6.306 -8.810 1.00 1.08 C ATOM 218 CD GLN A 41 -5.156 -5.621 -10.073 1.00 1.73 C ATOM 219 OE1 GLN A 41 -4.373 -5.293 -10.966 1.00 2.41 O ATOM 220 NE2 GLN A 41 -6.459 -5.408 -10.161 1.00 2.37 N ATOM 0 H GLN A 41 -5.581 -5.160 -4.802 1.00 0.50 H new ATOM 0 HA GLN A 41 -5.089 -7.635 -6.316 1.00 0.55 H new ATOM 0 HB2 GLN A 41 -6.534 -6.311 -7.778 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.568 -4.875 -7.506 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -3.630 -6.014 -8.619 1.00 1.08 H new ATOM 0 HG3 GLN A 41 -4.666 -7.386 -8.959 1.00 1.08 H new ATOM 0 HE21 GLN A 41 -7.075 -5.694 -9.400 1.00 2.37 H new ATOM 0 HE22 GLN A 41 -6.847 -4.958 -10.990 1.00 2.37 H new ATOM 229 N TYR A 42 -2.698 -7.200 -6.048 1.00 0.57 N ATOM 230 CA TYR A 42 -1.267 -7.008 -5.840 1.00 0.58 C ATOM 231 C TYR A 42 -0.509 -7.387 -7.107 1.00 0.65 C ATOM 232 O TYR A 42 -0.395 -8.567 -7.435 1.00 0.79 O ATOM 233 CB TYR A 42 -0.798 -7.871 -4.657 1.00 0.71 C ATOM 234 CG TYR A 42 0.645 -7.654 -4.233 1.00 0.82 C ATOM 235 CD1 TYR A 42 1.677 -8.375 -4.819 1.00 1.09 C ATOM 236 CD2 TYR A 42 0.976 -6.713 -3.264 1.00 0.82 C ATOM 237 CE1 TYR A 42 2.995 -8.167 -4.453 1.00 1.26 C ATOM 238 CE2 TYR A 42 2.292 -6.502 -2.890 1.00 1.02 C ATOM 239 CZ TYR A 42 3.284 -7.283 -3.423 1.00 1.21 C ATOM 240 OH TYR A 42 4.606 -7.015 -3.124 1.00 1.42 O ATOM 0 H TYR A 42 -2.974 -8.173 -6.178 1.00 0.57 H new ATOM 0 HA TYR A 42 -1.068 -5.961 -5.613 1.00 0.58 H new ATOM 0 HB2 TYR A 42 -1.445 -7.672 -3.803 1.00 0.71 H new ATOM 0 HB3 TYR A 42 -0.930 -8.921 -4.919 1.00 0.71 H new ATOM 0 HD1 TYR A 42 1.447 -9.112 -5.574 1.00 1.09 H new ATOM 0 HD2 TYR A 42 0.192 -6.137 -2.795 1.00 0.82 H new ATOM 0 HE1 TYR A 42 3.791 -8.688 -4.964 1.00 1.26 H new ATOM 0 HE2 TYR A 42 2.536 -5.725 -2.181 1.00 1.02 H new ATOM 0 HH TYR A 42 4.651 -6.377 -2.381 1.00 1.42 H new ATOM 250 N ASN A 43 -0.011 -6.390 -7.830 1.00 0.63 N ATOM 251 CA ASN A 43 0.712 -6.651 -9.070 1.00 0.75 C ATOM 252 C ASN A 43 2.158 -7.023 -8.778 1.00 0.92 C ATOM 253 O ASN A 43 3.018 -6.156 -8.612 1.00 1.02 O ATOM 254 CB ASN A 43 0.667 -5.448 -10.023 1.00 0.78 C ATOM 255 CG ASN A 43 -0.728 -5.142 -10.536 1.00 0.73 C ATOM 256 OD1 ASN A 43 -1.180 -5.707 -11.534 1.00 1.21 O ATOM 257 ND2 ASN A 43 -1.410 -4.224 -9.868 1.00 0.88 N ATOM 0 H ASN A 43 -0.093 -5.404 -7.583 1.00 0.63 H new ATOM 0 HA ASN A 43 0.216 -7.488 -9.561 1.00 0.75 H new ATOM 0 HB2 ASN A 43 1.058 -4.570 -9.508 1.00 0.78 H new ATOM 0 HB3 ASN A 43 1.325 -5.640 -10.871 1.00 0.78 H new ATOM 0 HD21 ASN A 43 -2.346 -3.961 -10.175 1.00 0.88 H new ATOM 0 HD22 ASN A 43 -0.999 -3.780 -9.047 1.00 0.88 H new ATOM 756 N GLY A 77 1.165 7.022 3.875 1.00 3.20 N ATOM 757 CA GLY A 77 1.364 8.453 3.793 1.00 2.71 C ATOM 758 C GLY A 77 0.047 9.188 3.829 1.00 1.94 C ATOM 759 O GLY A 77 -0.620 9.311 2.800 1.00 2.44 O ATOM 0 HA2 GLY A 77 1.991 8.784 4.621 1.00 2.71 H new ATOM 0 HA3 GLY A 77 1.895 8.697 2.873 1.00 2.71 H new ATOM 763 N LYS A 78 -0.335 9.650 5.022 1.00 1.39 N ATOM 764 CA LYS A 78 -1.627 10.305 5.233 1.00 1.29 C ATOM 765 C LYS A 78 -2.764 9.312 5.008 1.00 1.03 C ATOM 766 O LYS A 78 -3.888 9.709 4.735 1.00 1.02 O ATOM 767 CB LYS A 78 -1.808 11.499 4.284 1.00 2.10 C ATOM 768 CG LYS A 78 -0.850 12.656 4.521 1.00 2.61 C ATOM 769 CD LYS A 78 -0.971 13.686 3.407 1.00 3.18 C ATOM 770 CE LYS A 78 -0.162 14.937 3.696 1.00 3.78 C ATOM 771 NZ LYS A 78 -0.182 15.879 2.546 1.00 4.14 N ATOM 0 H LYS A 78 0.238 9.581 5.863 1.00 1.39 H new ATOM 0 HA LYS A 78 -1.649 10.667 6.261 1.00 1.29 H new ATOM 0 HB2 LYS A 78 -1.687 11.151 3.258 1.00 2.10 H new ATOM 0 HB3 LYS A 78 -2.830 11.867 4.378 1.00 2.10 H new ATOM 0 HG2 LYS A 78 -1.066 13.124 5.482 1.00 2.61 H new ATOM 0 HG3 LYS A 78 0.173 12.284 4.571 1.00 2.61 H new ATOM 0 HD2 LYS A 78 -0.634 13.246 2.469 1.00 3.18 H new ATOM 0 HD3 LYS A 78 -2.019 13.955 3.275 1.00 3.18 H new ATOM 0 HE2 LYS A 78 -0.561 15.433 4.581 1.00 3.78 H new ATOM 0 HE3 LYS A 78 0.868 14.661 3.923 1.00 3.78 H new ATOM 0 HZ1 LYS A 78 0.381 16.722 2.778 1.00 4.14 H new ATOM 0 HZ2 LYS A 78 0.222 15.413 1.709 1.00 4.14 H new ATOM 0 HZ3 LYS A 78 -1.163 16.161 2.346 1.00 4.14 H new ATOM 785 N PHE A 79 -2.476 8.024 5.184 1.00 0.95 N ATOM 786 CA PHE A 79 -3.382 6.964 4.751 1.00 0.77 C ATOM 787 C PHE A 79 -4.783 7.108 5.351 1.00 0.70 C ATOM 788 O PHE A 79 -5.779 6.731 4.705 1.00 0.64 O ATOM 789 CB PHE A 79 -2.803 5.591 5.103 1.00 0.88 C ATOM 790 CG PHE A 79 -3.522 4.458 4.428 1.00 0.79 C ATOM 791 CD1 PHE A 79 -4.475 3.713 5.105 1.00 0.86 C ATOM 792 CD2 PHE A 79 -3.254 4.152 3.105 1.00 0.78 C ATOM 793 CE1 PHE A 79 -5.148 2.686 4.471 1.00 0.85 C ATOM 794 CE2 PHE A 79 -3.920 3.124 2.467 1.00 0.84 C ATOM 795 CZ PHE A 79 -4.868 2.391 3.151 1.00 0.82 C ATOM 0 H PHE A 79 -1.619 7.689 5.625 1.00 0.95 H new ATOM 0 HA PHE A 79 -3.480 7.054 3.669 1.00 0.77 H new ATOM 0 HB2 PHE A 79 -1.750 5.564 4.822 1.00 0.88 H new ATOM 0 HB3 PHE A 79 -2.848 5.450 6.183 1.00 0.88 H new ATOM 0 HD1 PHE A 79 -4.694 3.938 6.139 1.00 0.86 H new ATOM 0 HD2 PHE A 79 -2.515 4.724 2.565 1.00 0.78 H new ATOM 0 HE1 PHE A 79 -5.892 2.115 5.007 1.00 0.85 H new ATOM 0 HE2 PHE A 79 -3.699 2.894 1.435 1.00 0.84 H new ATOM 0 HZ PHE A 79 -5.391 1.587 2.654 1.00 0.82 H new ATOM 805 N LYS A 80 -4.866 7.688 6.557 1.00 0.82 N ATOM 806 CA LYS A 80 -6.149 7.797 7.242 1.00 0.89 C ATOM 807 C LYS A 80 -6.929 8.987 6.709 1.00 0.81 C ATOM 808 O LYS A 80 -8.150 8.926 6.547 1.00 0.87 O ATOM 809 CB LYS A 80 -5.974 7.925 8.760 1.00 1.12 C ATOM 810 CG LYS A 80 -5.618 6.624 9.466 1.00 1.66 C ATOM 811 CD LYS A 80 -4.194 6.186 9.172 1.00 2.17 C ATOM 812 CE LYS A 80 -3.882 4.846 9.813 1.00 2.87 C ATOM 813 NZ LYS A 80 -4.702 3.750 9.236 1.00 3.48 N ATOM 0 H LYS A 80 -4.073 8.080 7.065 1.00 0.82 H new ATOM 0 HA LYS A 80 -6.705 6.880 7.046 1.00 0.89 H new ATOM 0 HB2 LYS A 80 -5.194 8.659 8.963 1.00 1.12 H new ATOM 0 HB3 LYS A 80 -6.897 8.315 9.188 1.00 1.12 H new ATOM 0 HG2 LYS A 80 -5.744 6.749 10.541 1.00 1.66 H new ATOM 0 HG3 LYS A 80 -6.309 5.841 9.154 1.00 1.66 H new ATOM 0 HD2 LYS A 80 -4.048 6.118 8.094 1.00 2.17 H new ATOM 0 HD3 LYS A 80 -3.497 6.938 9.541 1.00 2.17 H new ATOM 0 HE2 LYS A 80 -2.825 4.617 9.679 1.00 2.87 H new ATOM 0 HE3 LYS A 80 -4.061 4.907 10.886 1.00 2.87 H new ATOM 0 HZ1 LYS A 80 -4.294 2.832 9.506 1.00 3.48 H new ATOM 0 HZ2 LYS A 80 -5.675 3.816 9.598 1.00 3.48 H new ATOM 0 HZ3 LYS A 80 -4.712 3.833 8.199 1.00 3.48 H new ATOM 827 N GLU A 81 -6.211 10.056 6.410 1.00 0.78 N ATOM 828 CA GLU A 81 -6.828 11.254 5.882 1.00 0.78 C ATOM 829 C GLU A 81 -7.110 11.047 4.404 1.00 0.62 C ATOM 830 O GLU A 81 -8.086 11.557 3.865 1.00 0.64 O ATOM 831 CB GLU A 81 -5.913 12.461 6.093 1.00 0.96 C ATOM 832 CG GLU A 81 -6.609 13.795 5.880 1.00 1.53 C ATOM 833 CD GLU A 81 -7.691 14.052 6.907 1.00 2.31 C ATOM 834 OE1 GLU A 81 -8.886 14.034 6.536 1.00 3.07 O ATOM 835 OE2 GLU A 81 -7.360 14.269 8.090 1.00 2.63 O ATOM 0 H GLU A 81 -5.199 10.116 6.525 1.00 0.78 H new ATOM 0 HA GLU A 81 -7.763 11.449 6.406 1.00 0.78 H new ATOM 0 HB2 GLU A 81 -5.510 12.428 7.105 1.00 0.96 H new ATOM 0 HB3 GLU A 81 -5.067 12.389 5.410 1.00 0.96 H new ATOM 0 HG2 GLU A 81 -5.872 14.597 5.924 1.00 1.53 H new ATOM 0 HG3 GLU A 81 -7.046 13.818 4.882 1.00 1.53 H new ATOM 842 N GLY A 82 -6.262 10.246 3.778 1.00 0.55 N ATOM 843 CA GLY A 82 -6.380 9.936 2.383 1.00 0.47 C ATOM 844 C GLY A 82 -7.726 9.346 2.051 1.00 0.46 C ATOM 845 O GLY A 82 -8.369 9.717 1.066 1.00 0.49 O ATOM 0 H GLY A 82 -5.471 9.795 4.237 1.00 0.55 H new ATOM 0 HA2 GLY A 82 -6.225 10.841 1.796 1.00 0.47 H new ATOM 0 HA3 GLY A 82 -5.596 9.234 2.099 1.00 0.47 H new ATOM 849 N VAL A 83 -8.147 8.433 2.905 1.00 0.51 N ATOM 850 CA VAL A 83 -9.403 7.723 2.731 1.00 0.61 C ATOM 851 C VAL A 83 -10.591 8.658 2.921 1.00 0.70 C ATOM 852 O VAL A 83 -11.449 8.776 2.045 1.00 0.79 O ATOM 853 CB VAL A 83 -9.499 6.729 3.598 1.00 0.70 C ATOM 854 CG1 VAL A 83 -10.844 6.018 3.474 1.00 0.85 C ATOM 855 CG2 VAL A 83 -8.361 5.736 3.424 1.00 0.69 C ATOM 0 H VAL A 83 -7.629 8.161 3.740 1.00 0.51 H new ATOM 0 HA VAL A 83 -9.417 7.327 1.715 1.00 0.61 H new ATOM 0 HB VAL A 83 -9.429 7.160 4.597 1.00 0.70 H new ATOM 0 HG11 VAL A 83 -10.894 5.206 4.199 1.00 0.85 H new ATOM 0 HG12 VAL A 83 -11.649 6.727 3.667 1.00 0.85 H new ATOM 0 HG13 VAL A 83 -10.950 5.613 2.468 1.00 0.85 H new ATOM 0 HG21 VAL A 83 -8.467 4.930 4.150 1.00 0.69 H new ATOM 0 HG22 VAL A 83 -8.390 5.322 2.416 1.00 0.69 H new ATOM 0 HG23 VAL A 83 -7.409 6.243 3.581 1.00 0.69 H new ATOM 865 N ALA A 84 -10.602 9.359 4.043 1.00 0.76 N ATOM 866 CA ALA A 84 -11.776 10.109 4.450 1.00 0.94 C ATOM 867 C ALA A 84 -11.874 11.433 3.722 1.00 0.88 C ATOM 868 O ALA A 84 -12.968 11.950 3.495 1.00 1.07 O ATOM 869 CB ALA A 84 -11.778 10.311 5.956 1.00 1.12 C ATOM 0 H ALA A 84 -9.813 9.424 4.686 1.00 0.76 H new ATOM 0 HA ALA A 84 -12.657 9.527 4.177 1.00 0.94 H new ATOM 0 HB1 ALA A 84 -12.664 10.875 6.246 1.00 1.12 H new ATOM 0 HB2 ALA A 84 -11.786 9.341 6.453 1.00 1.12 H new ATOM 0 HB3 ALA A 84 -10.885 10.862 6.250 1.00 1.12 H new ATOM 875 N SER A 85 -10.732 11.976 3.348 1.00 0.76 N ATOM 876 CA SER A 85 -10.711 13.173 2.522 1.00 0.84 C ATOM 877 C SER A 85 -11.148 12.799 1.110 1.00 0.94 C ATOM 878 O SER A 85 -11.690 13.619 0.365 1.00 1.22 O ATOM 879 CB SER A 85 -9.315 13.810 2.516 1.00 1.19 C ATOM 880 OG SER A 85 -9.298 15.028 1.794 1.00 1.88 O ATOM 0 H SER A 85 -9.812 11.613 3.599 1.00 0.76 H new ATOM 0 HA SER A 85 -11.400 13.912 2.932 1.00 0.84 H new ATOM 0 HB2 SER A 85 -8.993 13.990 3.542 1.00 1.19 H new ATOM 0 HB3 SER A 85 -8.600 13.116 2.075 1.00 1.19 H new ATOM 0 HG SER A 85 -8.394 15.406 1.812 1.00 1.88 H new ATOM 886 N GLY A 86 -10.924 11.535 0.763 1.00 0.96 N ATOM 887 CA GLY A 86 -11.364 11.020 -0.515 1.00 1.46 C ATOM 888 C GLY A 86 -10.424 11.387 -1.634 1.00 1.21 C ATOM 889 O GLY A 86 -10.787 11.317 -2.805 1.00 1.66 O ATOM 0 H GLY A 86 -10.441 10.856 1.352 1.00 0.96 H new ATOM 0 HA2 GLY A 86 -11.450 9.935 -0.457 1.00 1.46 H new ATOM 0 HA3 GLY A 86 -12.358 11.407 -0.737 1.00 1.46 H new ATOM 893 N ASN A 87 -9.207 11.760 -1.277 1.00 0.66 N ATOM 894 CA ASN A 87 -8.244 12.225 -2.267 1.00 0.67 C ATOM 895 C ASN A 87 -6.847 11.712 -1.981 1.00 0.52 C ATOM 896 O ASN A 87 -5.856 12.432 -2.120 1.00 0.72 O ATOM 897 CB ASN A 87 -8.238 13.761 -2.365 1.00 0.95 C ATOM 898 CG ASN A 87 -7.914 14.463 -1.050 1.00 1.40 C ATOM 899 OD1 ASN A 87 -7.299 13.897 -0.144 1.00 2.08 O ATOM 900 ND2 ASN A 87 -8.312 15.721 -0.948 1.00 1.72 N ATOM 0 H ASN A 87 -8.862 11.751 -0.317 1.00 0.66 H new ATOM 0 HA ASN A 87 -8.560 11.819 -3.228 1.00 0.67 H new ATOM 0 HB2 ASN A 87 -7.509 14.064 -3.117 1.00 0.95 H new ATOM 0 HB3 ASN A 87 -9.215 14.097 -2.714 1.00 0.95 H new ATOM 0 HD21 ASN A 87 -8.112 16.252 -0.101 1.00 1.72 H new ATOM 0 HD22 ASN A 87 -8.819 16.159 -1.717 1.00 1.72 H new ATOM 907 N LEU A 88 -6.774 10.451 -1.614 1.00 0.40 N ATOM 908 CA LEU A 88 -5.506 9.816 -1.318 1.00 0.32 C ATOM 909 C LEU A 88 -4.666 9.639 -2.566 1.00 0.30 C ATOM 910 O LEU A 88 -4.771 8.628 -3.250 1.00 0.34 O ATOM 911 CB LEU A 88 -5.716 8.459 -0.669 1.00 0.37 C ATOM 912 CG LEU A 88 -4.732 8.150 0.433 1.00 0.42 C ATOM 913 CD1 LEU A 88 -5.122 6.878 1.167 1.00 0.56 C ATOM 914 CD2 LEU A 88 -3.309 8.040 -0.095 1.00 0.48 C ATOM 0 H LEU A 88 -7.584 9.840 -1.513 1.00 0.40 H new ATOM 0 HA LEU A 88 -4.978 10.474 -0.627 1.00 0.32 H new ATOM 0 HB2 LEU A 88 -6.727 8.413 -0.264 1.00 0.37 H new ATOM 0 HB3 LEU A 88 -5.644 7.686 -1.434 1.00 0.37 H new ATOM 0 HG LEU A 88 -4.763 8.983 1.135 1.00 0.42 H new ATOM 0 HD11 LEU A 88 -4.398 6.677 1.956 1.00 0.56 H new ATOM 0 HD12 LEU A 88 -6.112 7.000 1.606 1.00 0.56 H new ATOM 0 HD13 LEU A 88 -5.136 6.043 0.466 1.00 0.56 H new ATOM 0 HD21 LEU A 88 -2.631 7.817 0.729 1.00 0.48 H new ATOM 0 HD22 LEU A 88 -3.256 7.241 -0.835 1.00 0.48 H new ATOM 0 HD23 LEU A 88 -3.019 8.983 -0.558 1.00 0.48 H new ATOM 926 N ASN A 89 -3.867 10.633 -2.881 1.00 0.32 N ATOM 927 CA ASN A 89 -2.860 10.484 -3.906 1.00 0.34 C ATOM 928 C ASN A 89 -1.622 11.280 -3.488 1.00 0.40 C ATOM 929 O ASN A 89 -1.590 12.506 -3.567 1.00 0.50 O ATOM 930 CB ASN A 89 -3.422 10.879 -5.296 1.00 0.41 C ATOM 931 CG ASN A 89 -3.534 12.375 -5.544 1.00 1.12 C ATOM 932 OD1 ASN A 89 -2.605 13.002 -6.059 1.00 2.01 O ATOM 933 ND2 ASN A 89 -4.683 12.953 -5.217 1.00 1.62 N ATOM 0 H ASN A 89 -3.895 11.553 -2.442 1.00 0.32 H new ATOM 0 HA ASN A 89 -2.562 9.440 -4.008 1.00 0.34 H new ATOM 0 HB2 ASN A 89 -2.783 10.445 -6.066 1.00 0.41 H new ATOM 0 HB3 ASN A 89 -4.409 10.432 -5.412 1.00 0.41 H new ATOM 0 HD21 ASN A 89 -4.820 13.949 -5.390 1.00 1.62 H new ATOM 0 HD22 ASN A 89 -5.429 12.401 -4.793 1.00 1.62 H new ATOM 940 N THR A 90 -0.615 10.582 -2.964 1.00 0.39 N ATOM 941 CA THR A 90 0.537 11.244 -2.403 1.00 0.50 C ATOM 942 C THR A 90 1.820 10.634 -2.918 1.00 0.55 C ATOM 943 O THR A 90 1.850 9.467 -3.311 1.00 0.69 O ATOM 944 CB THR A 90 0.537 11.174 -1.081 1.00 0.68 C ATOM 945 OG1 THR A 90 0.262 9.823 -0.673 1.00 1.67 O ATOM 946 CG2 THR A 90 -0.477 12.122 -0.459 1.00 1.22 C ATOM 0 H THR A 90 -0.584 9.563 -2.921 1.00 0.39 H new ATOM 0 HA THR A 90 0.480 12.288 -2.710 1.00 0.50 H new ATOM 0 HB THR A 90 1.523 11.477 -0.729 1.00 0.68 H new ATOM 0 HG1 THR A 90 0.264 9.770 0.306 1.00 1.67 H new ATOM 0 HG21 THR A 90 -0.442 12.031 0.627 1.00 1.22 H new ATOM 0 HG22 THR A 90 -0.240 13.147 -0.745 1.00 1.22 H new ATOM 0 HG23 THR A 90 -1.476 11.869 -0.812 1.00 1.22 H new ATOM 954 N MET A 91 2.854 11.445 -2.981 1.00 0.72 N ATOM 955 CA MET A 91 4.182 10.957 -3.278 1.00 1.00 C ATOM 956 C MET A 91 5.083 11.263 -2.104 1.00 0.88 C ATOM 957 O MET A 91 5.096 12.380 -1.588 1.00 0.92 O ATOM 958 CB MET A 91 4.726 11.544 -4.590 1.00 1.53 C ATOM 959 CG MET A 91 4.608 13.059 -4.721 1.00 2.33 C ATOM 960 SD MET A 91 5.965 13.954 -3.937 1.00 3.24 S ATOM 961 CE MET A 91 7.357 13.333 -4.877 1.00 3.94 C ATOM 0 H MET A 91 2.799 12.452 -2.829 1.00 0.72 H new ATOM 0 HA MET A 91 4.145 9.878 -3.428 1.00 1.00 H new ATOM 0 HB2 MET A 91 5.776 11.268 -4.685 1.00 1.53 H new ATOM 0 HB3 MET A 91 4.198 11.081 -5.423 1.00 1.53 H new ATOM 0 HG2 MET A 91 4.571 13.323 -5.778 1.00 2.33 H new ATOM 0 HG3 MET A 91 3.666 13.382 -4.279 1.00 2.33 H new ATOM 0 HE1 MET A 91 8.141 14.090 -4.910 1.00 3.94 H new ATOM 0 HE2 MET A 91 7.743 12.431 -4.402 1.00 3.94 H new ATOM 0 HE3 MET A 91 7.035 13.099 -5.892 1.00 3.94 H new ATOM 971 N PHE A 92 5.787 10.256 -1.644 1.00 0.98 N ATOM 972 CA PHE A 92 6.607 10.396 -0.464 1.00 1.01 C ATOM 973 C PHE A 92 7.918 9.673 -0.673 1.00 0.90 C ATOM 974 O PHE A 92 7.936 8.505 -1.043 1.00 0.85 O ATOM 975 CB PHE A 92 5.870 9.831 0.757 1.00 1.24 C ATOM 976 CG PHE A 92 6.489 10.199 2.076 1.00 1.49 C ATOM 977 CD1 PHE A 92 6.102 11.355 2.732 1.00 1.94 C ATOM 978 CD2 PHE A 92 7.451 9.392 2.661 1.00 1.58 C ATOM 979 CE1 PHE A 92 6.662 11.699 3.948 1.00 2.47 C ATOM 980 CE2 PHE A 92 8.015 9.730 3.875 1.00 2.01 C ATOM 981 CZ PHE A 92 7.620 10.885 4.519 1.00 2.46 C ATOM 0 H PHE A 92 5.808 9.329 -2.070 1.00 0.98 H new ATOM 0 HA PHE A 92 6.810 11.452 -0.285 1.00 1.01 H new ATOM 0 HB2 PHE A 92 4.839 10.185 0.741 1.00 1.24 H new ATOM 0 HB3 PHE A 92 5.835 8.745 0.675 1.00 1.24 H new ATOM 0 HD1 PHE A 92 5.354 11.995 2.289 1.00 1.94 H new ATOM 0 HD2 PHE A 92 7.764 8.487 2.161 1.00 1.58 H new ATOM 0 HE1 PHE A 92 6.351 12.603 4.451 1.00 2.47 H new ATOM 0 HE2 PHE A 92 8.764 9.092 4.320 1.00 2.01 H new ATOM 0 HZ PHE A 92 8.060 11.152 5.469 1.00 2.46 H new ATOM 991 N GLU A 93 9.012 10.360 -0.445 1.00 0.98 N ATOM 992 CA GLU A 93 10.307 9.738 -0.570 1.00 0.97 C ATOM 993 C GLU A 93 10.681 9.167 0.790 1.00 1.21 C ATOM 994 O GLU A 93 10.985 9.925 1.719 1.00 1.50 O ATOM 995 CB GLU A 93 11.359 10.770 -0.990 1.00 1.18 C ATOM 996 CG GLU A 93 10.913 11.730 -2.087 1.00 1.33 C ATOM 997 CD GLU A 93 10.926 11.110 -3.465 1.00 1.57 C ATOM 998 OE1 GLU A 93 11.646 10.112 -3.665 1.00 1.97 O ATOM 999 OE2 GLU A 93 10.204 11.602 -4.348 1.00 1.92 O ATOM 0 H GLU A 93 9.031 11.343 -0.174 1.00 0.98 H new ATOM 0 HA GLU A 93 10.270 8.955 -1.328 1.00 0.97 H new ATOM 0 HB2 GLU A 93 11.647 11.351 -0.114 1.00 1.18 H new ATOM 0 HB3 GLU A 93 12.250 10.242 -1.329 1.00 1.18 H new ATOM 0 HG2 GLU A 93 9.906 12.083 -1.864 1.00 1.33 H new ATOM 0 HG3 GLU A 93 11.565 12.604 -2.083 1.00 1.33 H new ATOM 1006 N TYR A 94 10.636 7.847 0.917 1.00 1.23 N ATOM 1007 CA TYR A 94 10.833 7.217 2.208 1.00 1.60 C ATOM 1008 C TYR A 94 12.173 6.504 2.257 1.00 1.67 C ATOM 1009 O TYR A 94 12.347 5.432 1.673 1.00 1.62 O ATOM 1010 CB TYR A 94 9.696 6.235 2.513 1.00 1.88 C ATOM 1011 CG TYR A 94 9.660 5.779 3.955 1.00 2.23 C ATOM 1012 CD1 TYR A 94 10.090 4.510 4.318 1.00 2.63 C ATOM 1013 CD2 TYR A 94 9.196 6.625 4.955 1.00 2.62 C ATOM 1014 CE1 TYR A 94 10.058 4.097 5.639 1.00 3.18 C ATOM 1015 CE2 TYR A 94 9.162 6.221 6.273 1.00 3.33 C ATOM 1016 CZ TYR A 94 9.594 4.959 6.611 1.00 3.51 C ATOM 1017 OH TYR A 94 9.559 4.556 7.930 1.00 4.29 O ATOM 0 H TYR A 94 10.466 7.200 0.147 1.00 1.23 H new ATOM 0 HA TYR A 94 10.827 7.997 2.969 1.00 1.60 H new ATOM 0 HB2 TYR A 94 8.744 6.706 2.266 1.00 1.88 H new ATOM 0 HB3 TYR A 94 9.797 5.363 1.867 1.00 1.88 H new ATOM 0 HD1 TYR A 94 10.455 3.835 3.558 1.00 2.63 H new ATOM 0 HD2 TYR A 94 8.856 7.617 4.695 1.00 2.62 H new ATOM 0 HE1 TYR A 94 10.394 3.106 5.907 1.00 3.18 H new ATOM 0 HE2 TYR A 94 8.798 6.892 7.037 1.00 3.33 H new ATOM 0 HH TYR A 94 9.207 5.283 8.485 1.00 4.29 H new ATOM 1170 N LYS A 104 16.108 3.979 -0.019 1.00 1.52 N ATOM 1171 CA LYS A 104 15.196 5.051 -0.357 1.00 1.37 C ATOM 1172 C LYS A 104 14.219 4.611 -1.433 1.00 1.18 C ATOM 1173 O LYS A 104 14.624 4.272 -2.556 1.00 1.26 O ATOM 1174 CB LYS A 104 15.973 6.266 -0.855 1.00 1.53 C ATOM 1175 CG LYS A 104 15.086 7.462 -1.152 1.00 1.64 C ATOM 1176 CD LYS A 104 15.876 8.619 -1.737 1.00 2.24 C ATOM 1177 CE LYS A 104 14.947 9.713 -2.234 1.00 2.60 C ATOM 1178 NZ LYS A 104 13.995 9.192 -3.248 1.00 3.12 N ATOM 0 HA LYS A 104 14.639 5.314 0.543 1.00 1.37 H new ATOM 0 HB2 LYS A 104 16.713 6.548 -0.106 1.00 1.53 H new ATOM 0 HB3 LYS A 104 16.520 5.994 -1.758 1.00 1.53 H new ATOM 0 HG2 LYS A 104 14.301 7.168 -1.849 1.00 1.64 H new ATOM 0 HG3 LYS A 104 14.593 7.785 -0.235 1.00 1.64 H new ATOM 0 HD2 LYS A 104 16.549 9.024 -0.981 1.00 2.24 H new ATOM 0 HD3 LYS A 104 16.497 8.262 -2.559 1.00 2.24 H new ATOM 0 HE2 LYS A 104 14.394 10.133 -1.394 1.00 2.60 H new ATOM 0 HE3 LYS A 104 15.534 10.524 -2.666 1.00 2.60 H new ATOM 0 HZ1 LYS A 104 13.385 9.966 -3.581 1.00 3.12 H new ATOM 0 HZ2 LYS A 104 14.525 8.798 -4.052 1.00 3.12 H new ATOM 0 HZ3 LYS A 104 13.408 8.447 -2.822 1.00 3.12 H new ATOM 1192 N VAL A 105 12.940 4.611 -1.089 1.00 1.04 N ATOM 1193 CA VAL A 105 11.899 4.353 -2.057 1.00 0.90 C ATOM 1194 C VAL A 105 11.027 5.578 -2.233 1.00 0.72 C ATOM 1195 O VAL A 105 11.045 6.496 -1.415 1.00 0.75 O ATOM 1196 CB VAL A 105 11.140 3.315 -1.738 1.00 1.00 C ATOM 1197 CG1 VAL A 105 11.941 2.019 -1.819 1.00 1.23 C ATOM 1198 CG2 VAL A 105 10.512 3.478 -0.359 1.00 1.11 C ATOM 0 H VAL A 105 12.603 4.788 -0.143 1.00 1.04 H new ATOM 0 HA VAL A 105 12.403 4.112 -2.993 1.00 0.90 H new ATOM 0 HB VAL A 105 10.327 3.266 -2.462 1.00 1.00 H new ATOM 0 HG11 VAL A 105 11.300 1.178 -1.553 1.00 1.23 H new ATOM 0 HG12 VAL A 105 12.314 1.885 -2.834 1.00 1.23 H new ATOM 0 HG13 VAL A 105 12.782 2.067 -1.127 1.00 1.23 H new ATOM 0 HG21 VAL A 105 9.897 2.607 -0.134 1.00 1.11 H new ATOM 0 HG22 VAL A 105 11.298 3.571 0.390 1.00 1.11 H new ATOM 0 HG23 VAL A 105 9.891 4.374 -0.346 1.00 1.11 H new ATOM 1208 N LYS A 106 10.314 5.608 -3.330 1.00 0.64 N ATOM 1209 CA LYS A 106 9.389 6.682 -3.608 1.00 0.59 C ATOM 1210 C LYS A 106 7.989 6.110 -3.600 1.00 0.53 C ATOM 1211 O LYS A 106 7.667 5.248 -4.416 1.00 0.68 O ATOM 1212 CB LYS A 106 9.686 7.311 -4.970 1.00 0.79 C ATOM 1213 CG LYS A 106 8.963 8.630 -5.205 1.00 1.39 C ATOM 1214 CD LYS A 106 9.065 9.082 -6.656 1.00 1.61 C ATOM 1215 CE LYS A 106 10.499 9.051 -7.170 1.00 2.08 C ATOM 1216 NZ LYS A 106 11.416 9.916 -6.377 1.00 2.36 N ATOM 0 H LYS A 106 10.356 4.892 -4.055 1.00 0.64 H new ATOM 0 HA LYS A 106 9.489 7.459 -2.850 1.00 0.59 H new ATOM 0 HB2 LYS A 106 10.760 7.475 -5.058 1.00 0.79 H new ATOM 0 HB3 LYS A 106 9.405 6.608 -5.754 1.00 0.79 H new ATOM 0 HG2 LYS A 106 7.913 8.523 -4.931 1.00 1.39 H new ATOM 0 HG3 LYS A 106 9.385 9.397 -4.555 1.00 1.39 H new ATOM 0 HD2 LYS A 106 8.444 8.439 -7.279 1.00 1.61 H new ATOM 0 HD3 LYS A 106 8.670 10.094 -6.748 1.00 1.61 H new ATOM 0 HE2 LYS A 106 10.866 8.025 -7.148 1.00 2.08 H new ATOM 0 HE3 LYS A 106 10.514 9.373 -8.211 1.00 2.08 H new ATOM 0 HZ1 LYS A 106 12.369 9.883 -6.791 1.00 2.36 H new ATOM 0 HZ2 LYS A 106 11.067 10.896 -6.390 1.00 2.36 H new ATOM 0 HZ3 LYS A 106 11.453 9.575 -5.395 1.00 2.36 H new ATOM 1230 N VAL A 107 7.172 6.549 -2.667 1.00 0.47 N ATOM 1231 CA VAL A 107 5.819 6.026 -2.582 1.00 0.49 C ATOM 1232 C VAL A 107 4.906 6.866 -3.434 1.00 0.45 C ATOM 1233 O VAL A 107 5.099 8.078 -3.550 1.00 0.74 O ATOM 1234 CB VAL A 107 5.308 6.020 -1.351 1.00 0.60 C ATOM 1235 CG1 VAL A 107 4.230 4.948 -1.228 1.00 0.99 C ATOM 1236 CG2 VAL A 107 6.365 5.837 -0.274 1.00 1.11 C ATOM 0 H VAL A 107 7.411 7.252 -1.968 1.00 0.47 H new ATOM 0 HA VAL A 107 5.886 4.992 -2.920 1.00 0.49 H new ATOM 0 HB VAL A 107 4.862 7.001 -1.190 1.00 0.60 H new ATOM 0 HG11 VAL A 107 3.823 4.956 -0.217 1.00 0.99 H new ATOM 0 HG12 VAL A 107 3.432 5.151 -1.942 1.00 0.99 H new ATOM 0 HG13 VAL A 107 4.664 3.970 -1.437 1.00 0.99 H new ATOM 0 HG21 VAL A 107 5.889 5.840 0.707 1.00 1.11 H new ATOM 0 HG22 VAL A 107 6.878 4.887 -0.425 1.00 1.11 H new ATOM 0 HG23 VAL A 107 7.087 6.652 -0.330 1.00 1.11 H new ATOM 1246 N HIS A 108 3.955 6.230 -4.080 1.00 0.30 N ATOM 1247 CA HIS A 108 2.881 6.960 -4.687 1.00 0.31 C ATOM 1248 C HIS A 108 1.599 6.190 -4.473 1.00 0.28 C ATOM 1249 O HIS A 108 1.344 5.170 -5.113 1.00 0.31 O ATOM 1250 CB HIS A 108 3.140 7.208 -6.179 1.00 0.43 C ATOM 1251 CG HIS A 108 2.220 8.228 -6.794 1.00 0.56 C ATOM 1252 ND1 HIS A 108 1.883 8.239 -8.131 1.00 0.94 N ATOM 1253 CD2 HIS A 108 1.582 9.288 -6.245 1.00 0.71 C ATOM 1254 CE1 HIS A 108 1.074 9.256 -8.371 1.00 1.01 C ATOM 1255 NE2 HIS A 108 0.876 9.908 -7.243 1.00 0.80 N ATOM 0 H HIS A 108 3.908 5.218 -4.195 1.00 0.30 H new ATOM 0 HA HIS A 108 2.802 7.942 -4.221 1.00 0.31 H new ATOM 0 HB2 HIS A 108 4.171 7.537 -6.309 1.00 0.43 H new ATOM 0 HB3 HIS A 108 3.035 6.266 -6.718 1.00 0.43 H new ATOM 0 HD1 HIS A 108 2.208 7.567 -8.826 1.00 0.94 H new ATOM 0 HD2 HIS A 108 1.622 9.590 -5.209 1.00 0.71 H new ATOM 0 HE1 HIS A 108 0.647 9.510 -9.330 1.00 1.01 H new ATOM 1264 N MET A 109 0.817 6.675 -3.539 1.00 0.31 N ATOM 1265 CA MET A 109 -0.498 6.140 -3.302 1.00 0.33 C ATOM 1266 C MET A 109 -1.454 6.942 -4.130 1.00 0.37 C ATOM 1267 O MET A 109 -1.272 8.148 -4.268 1.00 0.55 O ATOM 1268 CB MET A 109 -0.865 6.225 -1.820 1.00 0.43 C ATOM 1269 CG MET A 109 -0.062 5.286 -0.937 1.00 0.77 C ATOM 1270 SD MET A 109 -0.540 5.375 0.801 1.00 1.28 S ATOM 1271 CE MET A 109 0.437 4.037 1.478 1.00 2.22 C ATOM 0 H MET A 109 1.074 7.448 -2.925 1.00 0.31 H new ATOM 0 HA MET A 109 -0.537 5.086 -3.577 1.00 0.33 H new ATOM 0 HB2 MET A 109 -0.716 7.249 -1.476 1.00 0.43 H new ATOM 0 HB3 MET A 109 -1.925 6.001 -1.704 1.00 0.43 H new ATOM 0 HG2 MET A 109 -0.190 4.263 -1.292 1.00 0.77 H new ATOM 0 HG3 MET A 109 0.997 5.525 -1.030 1.00 0.77 H new ATOM 0 HE1 MET A 109 0.631 4.226 2.534 1.00 2.22 H new ATOM 0 HE2 MET A 109 -0.108 3.099 1.372 1.00 2.22 H new ATOM 0 HE3 MET A 109 1.383 3.970 0.941 1.00 2.22 H new ATOM 1281 N LYS A 110 -2.436 6.304 -4.720 1.00 0.27 N ATOM 1282 CA LYS A 110 -3.325 7.028 -5.593 1.00 0.30 C ATOM 1283 C LYS A 110 -4.708 6.432 -5.578 1.00 0.24 C ATOM 1284 O LYS A 110 -4.886 5.226 -5.720 1.00 0.24 O ATOM 1285 CB LYS A 110 -2.757 7.095 -7.018 1.00 0.43 C ATOM 1286 CG LYS A 110 -2.442 5.743 -7.639 1.00 0.64 C ATOM 1287 CD LYS A 110 -1.690 5.904 -8.951 1.00 0.78 C ATOM 1288 CE LYS A 110 -1.534 4.582 -9.682 1.00 1.38 C ATOM 1289 NZ LYS A 110 -2.820 4.127 -10.266 1.00 1.73 N ATOM 0 H LYS A 110 -2.637 5.309 -4.615 1.00 0.27 H new ATOM 0 HA LYS A 110 -3.407 8.049 -5.220 1.00 0.30 H new ATOM 0 HB2 LYS A 110 -3.472 7.615 -7.656 1.00 0.43 H new ATOM 0 HB3 LYS A 110 -1.847 7.695 -7.004 1.00 0.43 H new ATOM 0 HG2 LYS A 110 -1.846 5.151 -6.945 1.00 0.64 H new ATOM 0 HG3 LYS A 110 -3.368 5.194 -7.812 1.00 0.64 H new ATOM 0 HD2 LYS A 110 -2.221 6.611 -9.589 1.00 0.78 H new ATOM 0 HD3 LYS A 110 -0.705 6.329 -8.755 1.00 0.78 H new ATOM 0 HE2 LYS A 110 -0.792 4.688 -10.473 1.00 1.38 H new ATOM 0 HE3 LYS A 110 -1.159 3.826 -8.992 1.00 1.38 H new ATOM 0 HZ1 LYS A 110 -2.648 3.318 -10.896 1.00 1.73 H new ATOM 0 HZ2 LYS A 110 -3.466 3.841 -9.503 1.00 1.73 H new ATOM 0 HZ3 LYS A 110 -3.249 4.903 -10.809 1.00 1.73 H new ATOM 1303 N LYS A 111 -5.672 7.300 -5.381 1.00 0.23 N ATOM 1304 CA LYS A 111 -7.057 6.949 -5.436 1.00 0.22 C ATOM 1305 C LYS A 111 -7.386 6.290 -6.769 1.00 0.22 C ATOM 1306 O LYS A 111 -7.212 6.884 -7.837 1.00 0.29 O ATOM 1307 CB LYS A 111 -7.817 8.250 -5.251 1.00 0.28 C ATOM 1308 CG LYS A 111 -9.324 8.172 -5.394 1.00 0.35 C ATOM 1309 CD LYS A 111 -9.914 9.570 -5.351 1.00 0.53 C ATOM 1310 CE LYS A 111 -11.424 9.569 -5.518 1.00 0.91 C ATOM 1311 NZ LYS A 111 -12.123 9.351 -4.223 1.00 1.78 N ATOM 0 H LYS A 111 -5.505 8.285 -5.175 1.00 0.23 H new ATOM 0 HA LYS A 111 -7.329 6.227 -4.666 1.00 0.22 H new ATOM 0 HB2 LYS A 111 -7.587 8.643 -4.261 1.00 0.28 H new ATOM 0 HB3 LYS A 111 -7.441 8.972 -5.976 1.00 0.28 H new ATOM 0 HG2 LYS A 111 -9.585 7.685 -6.334 1.00 0.35 H new ATOM 0 HG3 LYS A 111 -9.744 7.564 -4.593 1.00 0.35 H new ATOM 0 HD2 LYS A 111 -9.657 10.040 -4.402 1.00 0.53 H new ATOM 0 HD3 LYS A 111 -9.465 10.175 -6.139 1.00 0.53 H new ATOM 0 HE2 LYS A 111 -11.743 10.519 -5.948 1.00 0.91 H new ATOM 0 HE3 LYS A 111 -11.711 8.788 -6.222 1.00 0.91 H new ATOM 0 HZ1 LYS A 111 -13.152 9.374 -4.376 1.00 1.78 H new ATOM 0 HZ2 LYS A 111 -11.851 8.426 -3.833 1.00 1.78 H new ATOM 0 HZ3 LYS A 111 -11.856 10.101 -3.554 1.00 1.78 H new ATOM 1325 N ALA A 112 -7.818 5.034 -6.679 1.00 0.22 N ATOM 1326 CA ALA A 112 -8.085 4.205 -7.847 1.00 0.26 C ATOM 1327 C ALA A 112 -9.034 4.903 -8.815 1.00 0.38 C ATOM 1328 O ALA A 112 -9.907 5.665 -8.396 1.00 0.45 O ATOM 1329 CB ALA A 112 -8.654 2.862 -7.424 1.00 0.33 C ATOM 0 H ALA A 112 -7.992 4.564 -5.791 1.00 0.22 H new ATOM 0 HA ALA A 112 -7.140 4.040 -8.364 1.00 0.26 H new ATOM 0 HB1 ALA A 112 -8.848 2.254 -8.308 1.00 0.33 H new ATOM 0 HB2 ALA A 112 -7.938 2.350 -6.781 1.00 0.33 H new ATOM 0 HB3 ALA A 112 -9.585 3.017 -6.879 1.00 0.33 H new ATOM 1335 N LEU A 113 -8.858 4.640 -10.107 1.00 0.47 N ATOM 1336 CA LEU A 113 -9.646 5.304 -11.145 1.00 0.64 C ATOM 1337 C LEU A 113 -11.134 4.986 -11.001 1.00 0.76 C ATOM 1338 O LEU A 113 -11.985 5.765 -11.431 1.00 0.96 O ATOM 1339 CB LEU A 113 -9.155 4.898 -12.543 1.00 0.76 C ATOM 1340 CG LEU A 113 -9.549 3.489 -13.022 1.00 1.55 C ATOM 1341 CD1 LEU A 113 -9.160 3.299 -14.478 1.00 2.27 C ATOM 1342 CD2 LEU A 113 -8.902 2.404 -12.174 1.00 2.39 C ATOM 0 H LEU A 113 -8.175 3.970 -10.462 1.00 0.47 H new ATOM 0 HA LEU A 113 -9.512 6.379 -11.022 1.00 0.64 H new ATOM 0 HB2 LEU A 113 -9.535 5.623 -13.263 1.00 0.76 H new ATOM 0 HB3 LEU A 113 -8.068 4.973 -12.559 1.00 0.76 H new ATOM 0 HG LEU A 113 -10.630 3.400 -12.918 1.00 1.55 H new ATOM 0 HD11 LEU A 113 -9.445 2.298 -14.803 1.00 2.27 H new ATOM 0 HD12 LEU A 113 -9.673 4.039 -15.091 1.00 2.27 H new ATOM 0 HD13 LEU A 113 -8.082 3.423 -14.586 1.00 2.27 H new ATOM 0 HD21 LEU A 113 -9.205 1.424 -12.544 1.00 2.39 H new ATOM 0 HD22 LEU A 113 -7.817 2.495 -12.233 1.00 2.39 H new ATOM 0 HD23 LEU A 113 -9.220 2.515 -11.137 1.00 2.39 H new ATOM 1354 N SER A 114 -11.438 3.846 -10.394 1.00 0.73 N ATOM 1355 CA SER A 114 -12.814 3.461 -10.136 1.00 0.92 C ATOM 1356 C SER A 114 -13.345 4.192 -8.903 1.00 0.93 C ATOM 1357 O SER A 114 -14.352 4.894 -8.967 1.00 1.27 O ATOM 1358 CB SER A 114 -12.896 1.944 -9.948 1.00 1.04 C ATOM 1359 OG SER A 114 -11.857 1.484 -9.096 1.00 1.66 O ATOM 0 H SER A 114 -10.745 3.171 -10.071 1.00 0.73 H new ATOM 0 HA SER A 114 -13.434 3.742 -10.988 1.00 0.92 H new ATOM 0 HB2 SER A 114 -13.864 1.677 -9.525 1.00 1.04 H new ATOM 0 HB3 SER A 114 -12.824 1.449 -10.916 1.00 1.04 H new ATOM 0 HG SER A 114 -11.929 0.513 -8.988 1.00 1.66 H new ATOM 1365 N GLY A 115 -12.644 4.036 -7.786 1.00 0.71 N ATOM 1366 CA GLY A 115 -13.029 4.715 -6.566 1.00 0.79 C ATOM 1367 C GLY A 115 -13.189 3.762 -5.402 1.00 0.78 C ATOM 1368 O GLY A 115 -13.163 2.541 -5.588 1.00 1.52 O ATOM 0 H GLY A 115 -11.814 3.449 -7.705 1.00 0.71 H new ATOM 0 HA2 GLY A 115 -12.278 5.465 -6.318 1.00 0.79 H new ATOM 0 HA3 GLY A 115 -13.967 5.246 -6.729 1.00 0.79 H new ATOM 1372 N ASP A 116 -13.320 4.327 -4.202 1.00 0.72 N ATOM 1373 CA ASP A 116 -13.519 3.550 -2.972 1.00 0.85 C ATOM 1374 C ASP A 116 -12.344 2.609 -2.735 1.00 0.80 C ATOM 1375 O ASP A 116 -12.457 1.568 -2.091 1.00 1.40 O ATOM 1376 CB ASP A 116 -14.845 2.782 -3.035 1.00 1.25 C ATOM 1377 CG ASP A 116 -15.283 2.239 -1.687 1.00 2.10 C ATOM 1378 OD1 ASP A 116 -15.679 1.056 -1.620 1.00 2.63 O ATOM 1379 OD2 ASP A 116 -15.186 2.977 -0.683 1.00 2.79 O ATOM 0 H ASP A 116 -13.292 5.335 -4.052 1.00 0.72 H new ATOM 0 HA ASP A 116 -13.568 4.238 -2.128 1.00 0.85 H new ATOM 0 HB2 ASP A 116 -15.621 3.441 -3.424 1.00 1.25 H new ATOM 0 HB3 ASP A 116 -14.746 1.955 -3.738 1.00 1.25 H new ATOM 1384 N SER A 117 -11.202 3.035 -3.224 1.00 0.42 N ATOM 1385 CA SER A 117 -9.981 2.256 -3.167 1.00 0.29 C ATOM 1386 C SER A 117 -8.790 3.127 -3.543 1.00 0.22 C ATOM 1387 O SER A 117 -8.937 4.114 -4.268 1.00 0.25 O ATOM 1388 CB SER A 117 -10.079 1.047 -4.090 1.00 0.34 C ATOM 1389 OG SER A 117 -10.624 1.399 -5.349 1.00 0.44 O ATOM 0 H SER A 117 -11.091 3.942 -3.678 1.00 0.42 H new ATOM 0 HA SER A 117 -9.839 1.895 -2.148 1.00 0.29 H new ATOM 0 HB2 SER A 117 -9.089 0.613 -4.229 1.00 0.34 H new ATOM 0 HB3 SER A 117 -10.700 0.282 -3.624 1.00 0.34 H new ATOM 0 HG SER A 117 -11.552 1.691 -5.233 1.00 0.44 H new ATOM 1395 N TYR A 118 -7.625 2.772 -3.036 1.00 0.19 N ATOM 1396 CA TYR A 118 -6.415 3.564 -3.238 1.00 0.19 C ATOM 1397 C TYR A 118 -5.214 2.643 -3.457 1.00 0.20 C ATOM 1398 O TYR A 118 -5.096 1.604 -2.809 1.00 0.25 O ATOM 1399 CB TYR A 118 -6.178 4.472 -2.020 1.00 0.22 C ATOM 1400 CG TYR A 118 -7.381 5.287 -1.633 1.00 0.23 C ATOM 1401 CD1 TYR A 118 -8.226 4.868 -0.623 1.00 0.30 C ATOM 1402 CD2 TYR A 118 -7.674 6.463 -2.289 1.00 0.25 C ATOM 1403 CE1 TYR A 118 -9.345 5.604 -0.276 1.00 0.35 C ATOM 1404 CE2 TYR A 118 -8.785 7.214 -1.952 1.00 0.30 C ATOM 1405 CZ TYR A 118 -9.619 6.779 -0.945 1.00 0.34 C ATOM 1406 OH TYR A 118 -10.735 7.517 -0.618 1.00 0.42 O ATOM 0 H TYR A 118 -7.485 1.932 -2.475 1.00 0.19 H new ATOM 0 HA TYR A 118 -6.540 4.187 -4.124 1.00 0.19 H new ATOM 0 HB2 TYR A 118 -5.878 3.857 -1.172 1.00 0.22 H new ATOM 0 HB3 TYR A 118 -5.348 5.145 -2.235 1.00 0.22 H new ATOM 0 HD1 TYR A 118 -8.009 3.951 -0.096 1.00 0.30 H new ATOM 0 HD2 TYR A 118 -7.024 6.804 -3.081 1.00 0.25 H new ATOM 0 HE1 TYR A 118 -9.999 5.261 0.512 1.00 0.35 H new ATOM 0 HE2 TYR A 118 -8.998 8.135 -2.474 1.00 0.30 H new ATOM 0 HH TYR A 118 -10.994 7.326 0.308 1.00 0.42 H new ATOM 1416 N TRP A 119 -4.336 3.009 -4.383 1.00 0.20 N ATOM 1417 CA TRP A 119 -3.179 2.198 -4.693 1.00 0.22 C ATOM 1418 C TRP A 119 -2.011 2.538 -3.799 1.00 0.25 C ATOM 1419 O TRP A 119 -1.958 3.608 -3.203 1.00 0.27 O ATOM 1420 CB TRP A 119 -2.731 2.429 -6.125 1.00 0.25 C ATOM 1421 CG TRP A 119 -3.661 1.912 -7.162 1.00 0.26 C ATOM 1422 CD1 TRP A 119 -4.910 2.370 -7.461 1.00 0.27 C ATOM 1423 CD2 TRP A 119 -3.392 0.848 -8.066 1.00 0.30 C ATOM 1424 NE1 TRP A 119 -5.446 1.626 -8.488 1.00 0.32 N ATOM 1425 CE2 TRP A 119 -4.525 0.682 -8.875 1.00 0.33 C ATOM 1426 CE3 TRP A 119 -2.298 0.010 -8.256 1.00 0.34 C ATOM 1427 CZ2 TRP A 119 -4.592 -0.292 -9.866 1.00 0.40 C ATOM 1428 CZ3 TRP A 119 -2.361 -0.953 -9.230 1.00 0.40 C ATOM 1429 CH2 TRP A 119 -3.501 -1.102 -10.029 1.00 0.42 C ATOM 0 H TRP A 119 -4.409 3.866 -4.931 1.00 0.20 H new ATOM 0 HA TRP A 119 -3.477 1.160 -4.542 1.00 0.22 H new ATOM 0 HB2 TRP A 119 -2.596 3.499 -6.280 1.00 0.25 H new ATOM 0 HB3 TRP A 119 -1.757 1.961 -6.266 1.00 0.25 H new ATOM 0 HD1 TRP A 119 -5.405 3.193 -6.966 1.00 0.27 H new ATOM 0 HE1 TRP A 119 -6.373 1.754 -8.894 1.00 0.32 H new ATOM 0 HE3 TRP A 119 -1.413 0.116 -7.646 1.00 0.34 H new ATOM 0 HZ2 TRP A 119 -5.471 -0.405 -10.483 1.00 0.40 H new ATOM 0 HZ3 TRP A 119 -1.516 -1.608 -9.384 1.00 0.40 H new ATOM 0 HH2 TRP A 119 -3.520 -1.870 -10.788 1.00 0.42 H new ATOM 1440 N VAL A 120 -1.074 1.612 -3.750 1.00 0.28 N ATOM 1441 CA VAL A 120 0.181 1.767 -3.030 1.00 0.32 C ATOM 1442 C VAL A 120 1.301 1.156 -3.867 1.00 0.34 C ATOM 1443 O VAL A 120 1.518 -0.055 -3.836 1.00 0.43 O ATOM 1444 CB VAL A 120 0.146 1.145 -1.851 1.00 0.38 C ATOM 1445 CG1 VAL A 120 1.469 1.316 -1.104 1.00 0.56 C ATOM 1446 CG2 VAL A 120 -1.009 1.616 -0.978 1.00 0.62 C ATOM 0 H VAL A 120 -1.163 0.710 -4.219 1.00 0.28 H new ATOM 0 HA VAL A 120 0.350 2.830 -2.856 1.00 0.32 H new ATOM 0 HB VAL A 120 -0.012 0.088 -2.063 1.00 0.38 H new ATOM 0 HG11 VAL A 120 1.415 0.800 -0.146 1.00 0.56 H new ATOM 0 HG12 VAL A 120 2.280 0.894 -1.698 1.00 0.56 H new ATOM 0 HG13 VAL A 120 1.657 2.376 -0.935 1.00 0.56 H new ATOM 0 HG21 VAL A 120 -0.991 1.078 -0.030 1.00 0.62 H new ATOM 0 HG22 VAL A 120 -0.911 2.685 -0.790 1.00 0.62 H new ATOM 0 HG23 VAL A 120 -1.953 1.422 -1.488 1.00 0.62 H new ATOM 1456 N PHE A 121 2.008 1.974 -4.626 1.00 0.34 N ATOM 1457 CA PHE A 121 3.115 1.469 -5.406 1.00 0.42 C ATOM 1458 C PHE A 121 4.389 2.239 -5.073 1.00 0.40 C ATOM 1459 O PHE A 121 4.353 3.454 -4.856 1.00 0.49 O ATOM 1460 CB PHE A 121 2.763 1.520 -6.892 1.00 0.61 C ATOM 1461 CG PHE A 121 2.980 2.825 -7.602 1.00 0.49 C ATOM 1462 CD1 PHE A 121 1.941 3.729 -7.754 1.00 0.52 C ATOM 1463 CD2 PHE A 121 4.231 3.159 -8.080 1.00 0.98 C ATOM 1464 CE1 PHE A 121 2.147 4.942 -8.379 1.00 0.96 C ATOM 1465 CE2 PHE A 121 4.445 4.369 -8.709 1.00 1.49 C ATOM 1466 CZ PHE A 121 3.357 5.209 -8.971 1.00 1.45 C ATOM 0 H PHE A 121 1.837 2.975 -4.716 1.00 0.34 H new ATOM 0 HA PHE A 121 3.304 0.426 -5.154 1.00 0.42 H new ATOM 0 HB2 PHE A 121 3.347 0.755 -7.404 1.00 0.61 H new ATOM 0 HB3 PHE A 121 1.714 1.246 -7.001 1.00 0.61 H new ATOM 0 HD1 PHE A 121 0.959 3.482 -7.379 1.00 0.52 H new ATOM 0 HD2 PHE A 121 5.051 2.466 -7.961 1.00 0.98 H new ATOM 0 HE1 PHE A 121 1.358 5.680 -8.402 1.00 0.96 H new ATOM 0 HE2 PHE A 121 5.443 4.665 -8.996 1.00 1.49 H new ATOM 0 HZ PHE A 121 3.468 6.057 -9.631 1.00 1.45 H new ATOM 1476 N VAL A 122 5.501 1.521 -4.992 1.00 0.49 N ATOM 1477 CA VAL A 122 6.782 2.122 -4.642 1.00 0.61 C ATOM 1478 C VAL A 122 7.749 2.080 -5.810 1.00 0.73 C ATOM 1479 O VAL A 122 7.540 1.357 -6.785 1.00 0.95 O ATOM 1480 CB VAL A 122 7.340 1.540 -3.586 1.00 0.77 C ATOM 1481 CG1 VAL A 122 6.534 1.838 -2.327 1.00 1.61 C ATOM 1482 CG2 VAL A 122 7.495 0.036 -3.783 1.00 1.52 C ATOM 0 H VAL A 122 5.542 0.517 -5.165 1.00 0.49 H new ATOM 0 HA VAL A 122 6.571 3.161 -4.387 1.00 0.61 H new ATOM 0 HB VAL A 122 8.341 1.957 -3.470 1.00 0.77 H new ATOM 0 HG11 VAL A 122 7.004 1.354 -1.471 1.00 1.61 H new ATOM 0 HG12 VAL A 122 6.501 2.915 -2.162 1.00 1.61 H new ATOM 0 HG13 VAL A 122 5.519 1.458 -2.446 1.00 1.61 H new ATOM 0 HG21 VAL A 122 7.955 -0.402 -2.897 1.00 1.52 H new ATOM 0 HG22 VAL A 122 6.515 -0.413 -3.942 1.00 1.52 H new ATOM 0 HG23 VAL A 122 8.126 -0.154 -4.651 1.00 1.52 H new ATOM 1492 N LYS A 123 8.783 2.895 -5.719 1.00 0.76 N ATOM 1493 CA LYS A 123 9.787 2.987 -6.763 1.00 0.97 C ATOM 1494 C LYS A 123 11.119 3.401 -6.146 1.00 1.04 C ATOM 1495 O LYS A 123 11.211 4.450 -5.522 1.00 1.02 O ATOM 1496 CB LYS A 123 9.328 4.010 -7.806 1.00 1.11 C ATOM 1497 CG LYS A 123 10.053 3.934 -9.136 1.00 1.66 C ATOM 1498 CD LYS A 123 9.455 4.921 -10.124 1.00 2.03 C ATOM 1499 CE LYS A 123 10.052 4.775 -11.510 1.00 2.74 C ATOM 1500 NZ LYS A 123 9.484 5.775 -12.453 1.00 3.45 N ATOM 0 H LYS A 123 8.951 3.510 -4.923 1.00 0.76 H new ATOM 0 HA LYS A 123 9.917 2.021 -7.251 1.00 0.97 H new ATOM 0 HB2 LYS A 123 8.261 3.874 -7.982 1.00 1.11 H new ATOM 0 HB3 LYS A 123 9.458 5.011 -7.394 1.00 1.11 H new ATOM 0 HG2 LYS A 123 11.112 4.150 -8.993 1.00 1.66 H new ATOM 0 HG3 LYS A 123 9.985 2.923 -9.537 1.00 1.66 H new ATOM 0 HD2 LYS A 123 8.377 4.772 -10.177 1.00 2.03 H new ATOM 0 HD3 LYS A 123 9.619 5.937 -9.765 1.00 2.03 H new ATOM 0 HE2 LYS A 123 11.134 4.896 -11.457 1.00 2.74 H new ATOM 0 HE3 LYS A 123 9.862 3.770 -11.886 1.00 2.74 H new ATOM 0 HZ1 LYS A 123 9.913 5.649 -13.392 1.00 3.45 H new ATOM 0 HZ2 LYS A 123 8.455 5.642 -12.521 1.00 3.45 H new ATOM 0 HZ3 LYS A 123 9.687 6.734 -12.106 1.00 3.45 H new