USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 491 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: B 16 SER OG : rot 180:sc= 1.11 USER MOD Set 1.2: B 19 THR OG1 : rot 32:sc= 1.09 USER MOD Single : A 5 THR OG1 : rot -36:sc= 1.23 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 30:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0157 X(o=-0.016,f=-0.17) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.494 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 43:sc= 0.266 USER MOD Single : A 37 LYS NZ :NH3+ 155:sc= 1.26 (180deg=1.18) USER MOD Single : A 42 MET CE :methyl 150:sc= -2.86 (180deg=-5.46!) USER MOD Single : A 46 ASN : amide:sc= -0.0285 X(o=-0.028,f=0) USER MOD Single : B 5 THR OG1 : rot -28:sc= 1.26 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot -130:sc= 1.26 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 18 GLN : amide:sc= -0.128 K(o=-0.13,f=-1) USER MOD Single : B 21 SER OG : rot 174:sc= 0.511! USER MOD Single : B 37 LYS NZ :NH3+ -119:sc= 0.218 (180deg=-0.0538) USER MOD Single : B 42 MET CE :methyl 157:sc= -1.77 (180deg=-5.04!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.221 0.562 -10.967 1.00 3.14 N ATOM 73 CA THR A 5 -7.117 0.624 -9.528 1.00 3.01 C ATOM 74 C THR A 5 -8.505 0.438 -8.985 1.00 2.85 C ATOM 75 O THR A 5 -9.477 0.551 -9.733 1.00 2.89 O ATOM 76 CB THR A 5 -6.552 1.969 -9.029 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.319 3.057 -9.558 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.093 2.127 -9.415 1.00 3.52 C ATOM 0 HA THR A 5 -6.428 -0.148 -9.187 1.00 3.01 H new ATOM 0 HB THR A 5 -6.620 1.979 -7.941 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.607 2.841 -10.469 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.722 3.085 -9.050 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.510 1.319 -8.973 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.998 2.091 -10.500 1.00 3.52 H new ATOM 86 N LEU A 6 -8.628 0.137 -7.716 1.00 2.72 N ATOM 87 CA LEU A 6 -9.949 -0.040 -7.152 1.00 2.62 C ATOM 88 C LEU A 6 -10.781 1.236 -7.300 1.00 2.85 C ATOM 89 O LEU A 6 -12.008 1.194 -7.328 1.00 2.79 O ATOM 90 CB LEU A 6 -9.863 -0.496 -5.715 1.00 2.55 C ATOM 91 CG LEU A 6 -10.305 -1.930 -5.499 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.480 -2.220 -4.019 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.593 -2.202 -6.267 1.00 2.25 C ATOM 0 H LEU A 6 -7.853 0.011 -7.065 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.460 -0.825 -7.710 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.835 -0.387 -5.370 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.477 0.160 -5.098 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.531 -2.597 -5.879 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.797 -3.254 -3.886 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.533 -2.062 -3.503 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -11.235 -1.552 -3.604 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.902 -3.235 -6.105 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.375 -1.530 -5.915 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.424 -2.036 -7.331 1.00 2.25 H new ATOM 105 N TYR A 7 -10.083 2.360 -7.412 1.00 3.13 N ATOM 106 CA TYR A 7 -10.715 3.672 -7.593 1.00 3.41 C ATOM 107 C TYR A 7 -11.442 3.733 -8.930 1.00 3.42 C ATOM 108 O TYR A 7 -12.533 4.281 -9.049 1.00 3.50 O ATOM 109 CB TYR A 7 -9.664 4.783 -7.584 1.00 3.74 C ATOM 110 CG TYR A 7 -9.218 5.237 -6.219 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.135 5.774 -5.325 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.900 5.099 -5.806 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.750 6.168 -4.062 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.508 5.485 -4.539 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.361 6.128 -3.735 1.00 4.20 C ATOM 116 OH TYR A 7 -8.049 6.400 -2.413 1.00 4.39 O ATOM 0 H TYR A 7 -9.064 2.393 -7.381 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.418 3.812 -6.772 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -8.790 4.438 -8.137 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.064 5.643 -8.122 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.167 5.885 -5.625 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.170 4.684 -6.485 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.480 6.499 -3.338 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.507 5.266 -4.196 1.00 4.04 H new ATOM 0 HH TYR A 7 -7.078 6.347 -2.288 1.00 4.39 H new ATOM 126 N ASP A 8 -10.808 3.126 -9.917 1.00 3.37 N ATOM 127 CA ASP A 8 -11.289 3.101 -11.290 1.00 3.45 C ATOM 128 C ASP A 8 -12.588 2.340 -11.374 1.00 3.21 C ATOM 129 O ASP A 8 -13.548 2.793 -11.996 1.00 3.31 O ATOM 130 CB ASP A 8 -10.234 2.449 -12.197 1.00 3.49 C ATOM 131 CG ASP A 8 -9.049 3.346 -12.495 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.255 4.423 -13.102 1.00 4.13 O ATOM 133 OD2 ASP A 8 -7.918 3.002 -12.107 1.00 3.72 O ATOM 0 H ASP A 8 -9.928 2.627 -9.786 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.464 4.124 -11.624 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -9.876 1.534 -11.724 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -10.704 2.159 -13.137 1.00 3.49 H new ATOM 138 N VAL A 9 -12.620 1.185 -10.729 1.00 2.91 N ATOM 139 CA VAL A 9 -13.795 0.356 -10.732 1.00 2.70 C ATOM 140 C VAL A 9 -14.890 1.036 -9.949 1.00 2.72 C ATOM 141 O VAL A 9 -16.045 1.035 -10.337 1.00 2.70 O ATOM 142 CB VAL A 9 -13.500 -1.014 -10.116 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.760 -1.840 -10.029 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.442 -1.742 -10.918 1.00 2.45 C ATOM 0 H VAL A 9 -11.837 0.806 -10.197 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.112 0.208 -11.764 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.120 -0.860 -9.106 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.529 -2.810 -9.589 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.491 -1.324 -9.407 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.171 -1.984 -11.028 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.246 -2.714 -10.464 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.793 -1.883 -11.940 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.524 -1.154 -10.927 1.00 2.45 H new ATOM 154 N ALA A 10 -14.486 1.629 -8.847 1.00 2.80 N ATOM 155 CA ALA A 10 -15.402 2.331 -7.961 1.00 2.91 C ATOM 156 C ALA A 10 -16.140 3.436 -8.693 1.00 3.14 C ATOM 157 O ALA A 10 -17.370 3.517 -8.643 1.00 3.12 O ATOM 158 CB ALA A 10 -14.616 2.891 -6.792 1.00 3.09 C ATOM 0 H ALA A 10 -13.515 1.641 -8.536 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.154 1.631 -7.597 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.291 3.420 -6.120 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.134 2.075 -6.254 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.857 3.581 -7.161 1.00 3.09 H new ATOM 164 N GLU A 11 -15.393 4.240 -9.420 1.00 3.37 N ATOM 165 CA GLU A 11 -15.976 5.351 -10.157 1.00 3.64 C ATOM 166 C GLU A 11 -16.862 4.816 -11.265 1.00 3.52 C ATOM 167 O GLU A 11 -18.009 5.230 -11.421 1.00 3.57 O ATOM 168 CB GLU A 11 -14.886 6.257 -10.735 1.00 3.95 C ATOM 169 CG GLU A 11 -14.102 7.025 -9.683 1.00 4.31 C ATOM 170 CD GLU A 11 -14.926 8.100 -9.005 1.00 4.89 C ATOM 171 OE1 GLU A 11 -15.455 8.982 -9.710 1.00 5.24 O ATOM 172 OE2 GLU A 11 -15.034 8.079 -7.759 1.00 5.23 O ATOM 0 H GLU A 11 -14.382 4.149 -9.519 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.578 5.948 -9.472 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -14.194 5.650 -11.318 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -15.345 6.967 -11.423 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -13.733 6.328 -8.931 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -13.229 7.482 -10.149 1.00 4.31 H new ATOM 179 N TYR A 12 -16.307 3.891 -12.027 1.00 3.40 N ATOM 180 CA TYR A 12 -17.011 3.269 -13.134 1.00 3.35 C ATOM 181 C TYR A 12 -18.257 2.515 -12.662 1.00 3.08 C ATOM 182 O TYR A 12 -19.219 2.365 -13.417 1.00 3.11 O ATOM 183 CB TYR A 12 -16.067 2.315 -13.854 1.00 3.31 C ATOM 184 CG TYR A 12 -16.636 1.733 -15.119 1.00 3.39 C ATOM 185 CD1 TYR A 12 -16.876 2.549 -16.204 1.00 3.70 C ATOM 186 CD2 TYR A 12 -16.933 0.383 -15.229 1.00 3.19 C ATOM 187 CE1 TYR A 12 -17.399 2.052 -17.369 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.460 -0.134 -16.397 1.00 3.34 C ATOM 189 CZ TYR A 12 -17.675 0.619 -17.436 1.00 3.64 C ATOM 190 OH TYR A 12 -18.223 0.194 -18.632 1.00 3.82 O ATOM 0 H TYR A 12 -15.355 3.550 -11.896 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.342 4.054 -13.814 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.144 2.844 -14.092 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -15.803 1.502 -13.178 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -16.647 3.602 -16.134 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.750 -0.273 -14.391 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -17.601 2.699 -18.210 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -17.699 -1.186 -16.449 1.00 3.34 H new ATOM 0 HH TYR A 12 -17.908 0.771 -19.359 1.00 3.82 H new ATOM 200 N ALA A 13 -18.246 2.040 -11.420 1.00 2.87 N ATOM 201 CA ALA A 13 -19.383 1.298 -10.888 1.00 2.66 C ATOM 202 C ALA A 13 -20.425 2.268 -10.368 1.00 2.78 C ATOM 203 O ALA A 13 -21.619 1.968 -10.314 1.00 2.70 O ATOM 204 CB ALA A 13 -18.943 0.386 -9.767 1.00 2.47 C ATOM 0 H ALA A 13 -17.470 2.154 -10.769 1.00 2.87 H new ATOM 0 HA ALA A 13 -19.809 0.693 -11.688 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.805 -0.160 -9.382 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.204 -0.321 -10.142 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.503 0.980 -8.966 1.00 2.47 H new ATOM 210 N GLY A 14 -19.943 3.432 -9.973 1.00 3.02 N ATOM 211 CA GLY A 14 -20.805 4.468 -9.475 1.00 3.22 C ATOM 212 C GLY A 14 -21.002 4.330 -7.998 1.00 3.21 C ATOM 213 O GLY A 14 -22.075 4.603 -7.461 1.00 3.28 O ATOM 0 H GLY A 14 -18.953 3.677 -9.991 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.375 5.444 -9.700 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -21.769 4.420 -9.981 1.00 3.22 H new ATOM 217 N VAL A 15 -19.953 3.872 -7.351 1.00 3.16 N ATOM 218 CA VAL A 15 -19.959 3.644 -5.924 1.00 3.22 C ATOM 219 C VAL A 15 -18.653 4.107 -5.325 1.00 3.39 C ATOM 220 O VAL A 15 -17.612 4.018 -5.968 1.00 3.33 O ATOM 221 CB VAL A 15 -20.172 2.165 -5.607 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.617 1.786 -5.813 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.288 1.334 -6.493 1.00 2.72 C ATOM 0 H VAL A 15 -19.067 3.646 -7.803 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.782 4.212 -5.492 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.915 1.982 -4.564 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.752 0.729 -5.583 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.247 2.384 -5.155 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -21.897 1.970 -6.850 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.438 0.278 -6.269 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.539 1.523 -7.537 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.245 1.598 -6.317 1.00 2.72 H new ATOM 233 N SER A 16 -18.706 4.624 -4.117 1.00 3.63 N ATOM 234 CA SER A 16 -17.504 5.103 -3.469 1.00 3.82 C ATOM 235 C SER A 16 -16.461 4.002 -3.406 1.00 3.58 C ATOM 236 O SER A 16 -16.781 2.818 -3.301 1.00 3.34 O ATOM 237 CB SER A 16 -17.805 5.638 -2.075 1.00 4.13 C ATOM 238 OG SER A 16 -18.897 6.539 -2.110 1.00 4.34 O ATOM 0 H SER A 16 -19.560 4.723 -3.568 1.00 3.63 H new ATOM 0 HA SER A 16 -17.106 5.926 -4.063 1.00 3.82 H new ATOM 0 HB2 SER A 16 -18.032 4.810 -1.403 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.925 6.141 -1.675 1.00 4.13 H new ATOM 0 HG SER A 16 -19.077 6.871 -1.205 1.00 4.34 H new ATOM 244 N TYR A 17 -15.221 4.417 -3.485 1.00 3.68 N ATOM 245 CA TYR A 17 -14.080 3.519 -3.444 1.00 3.49 C ATOM 246 C TYR A 17 -14.163 2.557 -2.271 1.00 3.42 C ATOM 247 O TYR A 17 -14.043 1.346 -2.434 1.00 3.16 O ATOM 248 CB TYR A 17 -12.829 4.360 -3.316 1.00 3.71 C ATOM 249 CG TYR A 17 -11.609 3.538 -3.096 1.00 3.56 C ATOM 250 CD1 TYR A 17 -11.072 2.807 -4.131 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.999 3.486 -1.854 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.959 2.044 -3.950 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.874 2.718 -1.658 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.356 1.999 -2.712 1.00 3.28 C ATOM 255 OH TYR A 17 -8.239 1.232 -2.529 1.00 3.16 O ATOM 0 H TYR A 17 -14.966 5.400 -3.581 1.00 3.68 H new ATOM 0 HA TYR A 17 -14.065 2.923 -4.357 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.703 4.957 -4.219 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.947 5.057 -2.487 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.541 2.839 -5.103 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.410 4.053 -1.032 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.551 1.477 -4.773 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.402 2.680 -0.687 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.937 1.311 -1.600 1.00 3.16 H new ATOM 265 N GLN A 18 -14.396 3.118 -1.099 1.00 3.70 N ATOM 266 CA GLN A 18 -14.496 2.343 0.133 1.00 3.76 C ATOM 267 C GLN A 18 -15.626 1.309 0.066 1.00 3.60 C ATOM 268 O GLN A 18 -15.589 0.289 0.752 1.00 3.59 O ATOM 269 CB GLN A 18 -14.701 3.296 1.308 1.00 4.16 C ATOM 270 CG GLN A 18 -13.573 3.271 2.325 1.00 4.57 C ATOM 271 CD GLN A 18 -12.241 3.691 1.732 1.00 5.01 C ATOM 272 OE1 GLN A 18 -11.452 2.859 1.294 1.00 5.50 O ATOM 273 NE2 GLN A 18 -11.987 4.992 1.705 1.00 5.22 N ATOM 0 H GLN A 18 -14.522 4.122 -0.970 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.568 1.787 0.270 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -14.810 4.311 0.925 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -15.635 3.043 1.810 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.822 3.933 3.154 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -13.482 2.266 2.736 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -12.668 5.653 2.079 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -11.110 5.332 1.310 1.00 5.22 H new ATOM 282 N THR A 19 -16.626 1.578 -0.769 1.00 3.52 N ATOM 283 CA THR A 19 -17.752 0.683 -0.941 1.00 3.39 C ATOM 284 C THR A 19 -17.315 -0.599 -1.635 1.00 3.07 C ATOM 285 O THR A 19 -17.402 -1.686 -1.063 1.00 3.08 O ATOM 286 CB THR A 19 -18.855 1.378 -1.764 1.00 3.36 C ATOM 287 OG1 THR A 19 -19.032 2.709 -1.268 1.00 3.65 O ATOM 288 CG2 THR A 19 -20.169 0.622 -1.693 1.00 3.31 C ATOM 0 H THR A 19 -16.673 2.421 -1.341 1.00 3.52 H new ATOM 0 HA THR A 19 -18.146 0.428 0.043 1.00 3.39 H new ATOM 0 HB THR A 19 -18.546 1.400 -2.809 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.731 3.161 -1.786 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.921 1.143 -2.285 1.00 3.31 H new ATOM 0 HG22 THR A 19 -20.031 -0.385 -2.086 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.500 0.564 -0.656 1.00 3.31 H new ATOM 296 N VAL A 20 -16.815 -0.462 -2.856 1.00 2.85 N ATOM 297 CA VAL A 20 -16.371 -1.604 -3.638 1.00 2.58 C ATOM 298 C VAL A 20 -15.114 -2.234 -3.044 1.00 2.57 C ATOM 299 O VAL A 20 -14.886 -3.433 -3.193 1.00 2.46 O ATOM 300 CB VAL A 20 -16.199 -1.250 -5.136 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.494 0.212 -5.387 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.829 -1.588 -5.687 1.00 2.31 C ATOM 0 H VAL A 20 -16.707 0.436 -3.327 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.158 -2.356 -3.588 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.922 -1.872 -5.664 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.365 0.432 -6.447 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.520 0.432 -5.093 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -15.809 0.827 -4.803 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.782 -1.312 -6.741 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.068 -1.037 -5.134 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.649 -2.658 -5.584 1.00 2.31 H new ATOM 312 N SER A 21 -14.298 -1.426 -2.385 1.00 2.73 N ATOM 313 CA SER A 21 -13.095 -1.934 -1.735 1.00 2.74 C ATOM 314 C SER A 21 -13.493 -2.987 -0.703 1.00 2.85 C ATOM 315 O SER A 21 -12.866 -4.043 -0.587 1.00 2.78 O ATOM 316 CB SER A 21 -12.315 -0.794 -1.067 1.00 2.97 C ATOM 317 OG SER A 21 -11.147 -1.274 -0.423 1.00 3.19 O ATOM 0 H SER A 21 -14.443 -0.421 -2.285 1.00 2.73 H new ATOM 0 HA SER A 21 -12.445 -2.386 -2.484 1.00 2.74 H new ATOM 0 HB2 SER A 21 -12.040 -0.051 -1.816 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.953 -0.292 -0.340 1.00 2.97 H new ATOM 0 HG SER A 21 -10.671 -0.525 -0.008 1.00 3.19 H new ATOM 323 N ARG A 22 -14.577 -2.700 0.017 1.00 3.06 N ATOM 324 CA ARG A 22 -15.102 -3.592 1.018 1.00 3.25 C ATOM 325 C ARG A 22 -15.704 -4.807 0.326 1.00 3.12 C ATOM 326 O ARG A 22 -15.705 -5.908 0.858 1.00 3.25 O ATOM 327 CB ARG A 22 -16.162 -2.853 1.847 1.00 3.54 C ATOM 328 CG ARG A 22 -17.267 -3.745 2.380 1.00 3.73 C ATOM 329 CD ARG A 22 -18.641 -3.104 2.229 1.00 3.83 C ATOM 330 NE ARG A 22 -18.717 -1.789 2.874 1.00 3.92 N ATOM 331 CZ ARG A 22 -19.848 -1.243 3.333 1.00 4.17 C ATOM 332 NH1 ARG A 22 -21.000 -1.902 3.247 1.00 4.31 N ATOM 333 NH2 ARG A 22 -19.825 -0.037 3.894 1.00 4.44 N ATOM 0 H ARG A 22 -15.109 -1.836 -0.087 1.00 3.06 H new ATOM 0 HA ARG A 22 -14.309 -3.925 1.688 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.672 -2.360 2.686 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -16.607 -2.070 1.233 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.251 -4.698 1.850 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.082 -3.962 3.432 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -18.876 -3.001 1.170 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -19.395 -3.762 2.661 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.853 -1.258 2.979 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -21.026 -2.832 2.828 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -21.858 -1.478 3.600 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -18.944 0.472 3.974 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -20.688 0.379 4.244 1.00 4.44 H new ATOM 347 N VAL A 23 -16.201 -4.571 -0.877 1.00 2.91 N ATOM 348 CA VAL A 23 -16.828 -5.591 -1.693 1.00 2.82 C ATOM 349 C VAL A 23 -15.810 -6.627 -2.148 1.00 2.72 C ATOM 350 O VAL A 23 -16.005 -7.828 -1.977 1.00 2.86 O ATOM 351 CB VAL A 23 -17.497 -4.949 -2.929 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.953 -5.997 -3.921 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.659 -4.057 -2.516 1.00 2.76 C ATOM 0 H VAL A 23 -16.179 -3.652 -1.318 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.585 -6.088 -1.086 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.748 -4.330 -3.422 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.419 -5.509 -4.777 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -17.094 -6.578 -4.257 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.675 -6.660 -3.444 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -19.113 -3.617 -3.404 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.403 -4.651 -1.984 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -18.295 -3.264 -1.864 1.00 2.76 H new ATOM 363 N VAL A 24 -14.718 -6.134 -2.712 1.00 2.54 N ATOM 364 CA VAL A 24 -13.649 -6.979 -3.218 1.00 2.46 C ATOM 365 C VAL A 24 -12.962 -7.767 -2.097 1.00 2.68 C ATOM 366 O VAL A 24 -12.376 -8.823 -2.344 1.00 2.72 O ATOM 367 CB VAL A 24 -12.617 -6.120 -4.006 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.185 -6.566 -3.749 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.923 -6.158 -5.500 1.00 2.15 C ATOM 0 H VAL A 24 -14.549 -5.135 -2.832 1.00 2.54 H new ATOM 0 HA VAL A 24 -14.092 -7.710 -3.895 1.00 2.46 H new ATOM 0 HB VAL A 24 -12.708 -5.095 -3.647 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.500 -5.938 -4.319 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.961 -6.475 -2.686 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.067 -7.605 -4.057 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.192 -5.553 -6.037 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -12.873 -7.187 -5.856 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.923 -5.761 -5.677 1.00 2.15 H new ATOM 508 N THR A 34 -25.184 -3.054 -6.005 1.00 2.54 N ATOM 509 CA THR A 34 -23.880 -2.502 -5.741 1.00 2.50 C ATOM 510 C THR A 34 -22.782 -3.489 -6.091 1.00 2.40 C ATOM 511 O THR A 34 -21.832 -3.137 -6.784 1.00 2.28 O ATOM 512 CB THR A 34 -23.745 -2.099 -4.277 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.911 -1.364 -3.880 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.497 -1.262 -4.090 1.00 2.75 C ATOM 0 HA THR A 34 -23.773 -1.618 -6.369 1.00 2.50 H new ATOM 0 HB THR A 34 -23.659 -2.989 -3.654 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.711 -1.798 -4.244 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.404 -0.976 -3.042 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.623 -1.841 -4.387 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.565 -0.365 -4.706 1.00 2.75 H new ATOM 522 N ARG A 35 -22.929 -4.732 -5.651 1.00 2.51 N ATOM 523 CA ARG A 35 -21.922 -5.741 -5.923 1.00 2.50 C ATOM 524 C ARG A 35 -21.866 -6.009 -7.416 1.00 2.38 C ATOM 525 O ARG A 35 -20.800 -6.198 -7.991 1.00 2.33 O ATOM 526 CB ARG A 35 -22.224 -7.041 -5.170 1.00 2.77 C ATOM 527 CG ARG A 35 -21.929 -6.965 -3.683 1.00 2.94 C ATOM 528 CD ARG A 35 -21.922 -8.344 -3.035 1.00 3.35 C ATOM 529 NE ARG A 35 -23.248 -8.971 -3.033 1.00 3.39 N ATOM 530 CZ ARG A 35 -23.835 -9.470 -1.940 1.00 3.73 C ATOM 531 NH1 ARG A 35 -23.228 -9.396 -0.757 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.025 -10.058 -2.030 1.00 3.92 N ATOM 0 H ARG A 35 -23.729 -5.061 -5.110 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.957 -5.369 -5.579 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -23.274 -7.297 -5.311 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.637 -7.849 -5.607 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -20.962 -6.486 -3.529 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.676 -6.339 -3.196 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -21.220 -8.988 -3.566 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -21.563 -8.258 -2.009 1.00 3.35 H new ATOM 0 HE ARG A 35 -23.752 -9.030 -3.918 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -22.310 -8.957 -0.681 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -23.681 -9.778 0.073 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -25.492 -10.129 -2.934 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -25.471 -10.438 -1.195 1.00 3.92 H new ATOM 546 N GLU A 36 -23.035 -5.996 -8.032 1.00 2.39 N ATOM 547 CA GLU A 36 -23.164 -6.228 -9.460 1.00 2.38 C ATOM 548 C GLU A 36 -22.557 -5.070 -10.241 1.00 2.27 C ATOM 549 O GLU A 36 -22.041 -5.248 -11.339 1.00 2.33 O ATOM 550 CB GLU A 36 -24.638 -6.428 -9.832 1.00 2.47 C ATOM 551 CG GLU A 36 -25.342 -7.451 -8.949 1.00 2.59 C ATOM 552 CD GLU A 36 -26.756 -7.767 -9.410 1.00 3.03 C ATOM 553 OE1 GLU A 36 -26.927 -8.195 -10.570 1.00 3.21 O ATOM 554 OE2 GLU A 36 -27.706 -7.573 -8.618 1.00 3.55 O ATOM 0 H GLU A 36 -23.921 -5.824 -7.557 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.619 -7.135 -9.722 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -25.158 -5.473 -9.758 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.704 -6.747 -10.872 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -24.758 -8.371 -8.933 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.375 -7.077 -7.926 1.00 2.59 H new ATOM 561 N LYS A 37 -22.608 -3.881 -9.652 1.00 2.21 N ATOM 562 CA LYS A 37 -22.068 -2.688 -10.282 1.00 2.23 C ATOM 563 C LYS A 37 -20.553 -2.686 -10.187 1.00 2.19 C ATOM 564 O LYS A 37 -19.870 -2.413 -11.171 1.00 2.26 O ATOM 565 CB LYS A 37 -22.644 -1.426 -9.638 1.00 2.31 C ATOM 566 CG LYS A 37 -23.671 -0.719 -10.510 1.00 2.44 C ATOM 567 CD LYS A 37 -24.836 -0.186 -9.689 1.00 2.48 C ATOM 568 CE LYS A 37 -24.393 0.890 -8.709 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.147 2.195 -9.383 1.00 2.84 N ATOM 0 H LYS A 37 -23.021 -3.720 -8.733 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.354 -2.694 -11.334 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -23.106 -1.691 -8.687 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -21.830 -0.736 -9.416 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -23.193 0.105 -11.040 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -24.044 -1.410 -11.265 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -25.595 0.221 -10.357 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -25.300 -1.007 -9.142 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -25.156 1.017 -7.942 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -23.483 0.567 -8.203 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.266 2.968 -8.697 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -23.178 2.213 -9.761 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -24.825 2.317 -10.162 1.00 2.84 H new ATOM 583 N VAL A 38 -20.029 -2.994 -9.002 1.00 2.13 N ATOM 584 CA VAL A 38 -18.581 -3.044 -8.811 1.00 2.10 C ATOM 585 C VAL A 38 -18.004 -4.140 -9.706 1.00 2.10 C ATOM 586 O VAL A 38 -17.000 -3.939 -10.386 1.00 2.14 O ATOM 587 CB VAL A 38 -18.190 -3.285 -7.338 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.018 -2.402 -6.418 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.325 -4.740 -6.944 1.00 2.12 C ATOM 0 H VAL A 38 -20.577 -3.210 -8.169 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.165 -2.075 -9.086 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.138 -3.019 -7.232 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.730 -2.584 -5.383 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -18.843 -1.355 -6.664 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.075 -2.633 -6.546 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -18.039 -4.862 -5.899 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.359 -5.059 -7.077 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.674 -5.349 -7.572 1.00 2.12 H new ATOM 599 N GLU A 39 -18.674 -5.290 -9.709 1.00 2.16 N ATOM 600 CA GLU A 39 -18.277 -6.421 -10.532 1.00 2.30 C ATOM 601 C GLU A 39 -18.352 -6.049 -12.002 1.00 2.42 C ATOM 602 O GLU A 39 -17.456 -6.383 -12.771 1.00 2.56 O ATOM 603 CB GLU A 39 -19.148 -7.643 -10.250 1.00 2.46 C ATOM 604 CG GLU A 39 -18.541 -8.594 -9.232 1.00 2.53 C ATOM 605 CD GLU A 39 -18.684 -10.049 -9.645 1.00 2.89 C ATOM 606 OE1 GLU A 39 -19.815 -10.475 -9.961 1.00 3.27 O ATOM 607 OE2 GLU A 39 -17.662 -10.769 -9.667 1.00 3.12 O ATOM 0 H GLU A 39 -19.504 -5.460 -9.142 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.248 -6.678 -10.281 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -20.122 -7.311 -9.890 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.319 -8.181 -11.182 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.485 -8.358 -9.102 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -19.023 -8.444 -8.266 1.00 2.53 H new ATOM 614 N ALA A 40 -19.420 -5.361 -12.394 1.00 2.42 N ATOM 615 CA ALA A 40 -19.555 -4.924 -13.775 1.00 2.60 C ATOM 616 C ALA A 40 -18.391 -4.030 -14.117 1.00 2.65 C ATOM 617 O ALA A 40 -17.673 -4.268 -15.083 1.00 2.86 O ATOM 618 CB ALA A 40 -20.847 -4.162 -14.011 1.00 2.61 C ATOM 0 H ALA A 40 -20.193 -5.098 -11.783 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.571 -5.811 -14.408 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.903 -3.856 -15.056 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.696 -4.803 -13.774 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.870 -3.279 -13.373 1.00 2.61 H new ATOM 624 N ALA A 41 -18.196 -3.014 -13.288 1.00 2.52 N ATOM 625 CA ALA A 41 -17.125 -2.065 -13.488 1.00 2.63 C ATOM 626 C ALA A 41 -15.767 -2.733 -13.640 1.00 2.66 C ATOM 627 O ALA A 41 -15.051 -2.473 -14.603 1.00 2.89 O ATOM 628 CB ALA A 41 -17.095 -1.105 -12.331 1.00 2.54 C ATOM 0 H ALA A 41 -18.773 -2.831 -12.467 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.323 -1.537 -14.421 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.289 -0.386 -12.476 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.046 -0.576 -12.272 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -16.928 -1.656 -11.405 1.00 2.54 H new ATOM 634 N MET A 42 -15.423 -3.606 -12.706 1.00 2.47 N ATOM 635 CA MET A 42 -14.143 -4.295 -12.763 1.00 2.49 C ATOM 636 C MET A 42 -14.079 -5.196 -13.989 1.00 2.73 C ATOM 637 O MET A 42 -13.018 -5.389 -14.560 1.00 2.88 O ATOM 638 CB MET A 42 -13.847 -5.083 -11.482 1.00 2.29 C ATOM 639 CG MET A 42 -14.872 -6.133 -11.135 1.00 2.26 C ATOM 640 SD MET A 42 -14.625 -6.800 -9.486 1.00 2.15 S ATOM 641 CE MET A 42 -14.675 -5.277 -8.552 1.00 2.02 C ATOM 0 H MET A 42 -16.006 -3.853 -11.906 1.00 2.47 H new ATOM 0 HA MET A 42 -13.367 -3.534 -12.847 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.875 -5.565 -11.585 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.769 -4.382 -10.651 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.870 -5.701 -11.205 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.823 -6.942 -11.864 1.00 2.26 H new ATOM 0 HE1 MET A 42 -15.065 -5.475 -7.554 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.669 -4.865 -8.473 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.321 -4.560 -9.059 1.00 2.02 H new ATOM 651 N ALA A 43 -15.226 -5.735 -14.396 1.00 2.80 N ATOM 652 CA ALA A 43 -15.271 -6.640 -15.540 1.00 3.09 C ATOM 653 C ALA A 43 -15.020 -5.888 -16.838 1.00 3.36 C ATOM 654 O ALA A 43 -14.275 -6.348 -17.704 1.00 3.60 O ATOM 655 CB ALA A 43 -16.606 -7.368 -15.599 1.00 3.15 C ATOM 0 H ALA A 43 -16.129 -5.562 -13.954 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.480 -7.379 -15.414 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.618 -8.037 -16.459 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.745 -7.948 -14.686 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.413 -6.641 -15.694 1.00 3.15 H new ATOM 661 N GLU A 44 -15.646 -4.726 -16.962 1.00 3.34 N ATOM 662 CA GLU A 44 -15.504 -3.900 -18.151 1.00 3.63 C ATOM 663 C GLU A 44 -14.106 -3.320 -18.238 1.00 3.73 C ATOM 664 O GLU A 44 -13.486 -3.303 -19.301 1.00 4.02 O ATOM 665 CB GLU A 44 -16.510 -2.762 -18.113 1.00 3.61 C ATOM 666 CG GLU A 44 -17.925 -3.203 -17.811 1.00 3.44 C ATOM 667 CD GLU A 44 -18.763 -3.408 -19.064 1.00 3.74 C ATOM 668 OE1 GLU A 44 -18.303 -3.028 -20.163 1.00 4.09 O ATOM 669 OE2 GLU A 44 -19.876 -3.969 -18.955 1.00 3.86 O ATOM 0 H GLU A 44 -16.260 -4.333 -16.249 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.685 -4.527 -19.024 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.197 -2.039 -17.360 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -16.498 -2.247 -19.074 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -17.897 -4.133 -17.243 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.405 -2.457 -17.177 1.00 3.44 H new ATOM 676 N LEU A 45 -13.618 -2.835 -17.107 1.00 3.50 N ATOM 677 CA LEU A 45 -12.286 -2.247 -17.045 1.00 3.59 C ATOM 678 C LEU A 45 -11.221 -3.330 -16.934 1.00 3.56 C ATOM 679 O LEU A 45 -10.030 -3.025 -16.847 1.00 3.63 O ATOM 680 CB LEU A 45 -12.165 -1.296 -15.850 1.00 3.41 C ATOM 681 CG LEU A 45 -13.343 -0.347 -15.629 1.00 3.38 C ATOM 682 CD1 LEU A 45 -12.965 0.738 -14.634 1.00 3.36 C ATOM 683 CD2 LEU A 45 -13.818 0.251 -16.946 1.00 3.71 C ATOM 0 H LEU A 45 -14.122 -2.836 -16.220 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.132 -1.685 -17.966 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.030 -1.893 -14.948 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.262 -0.699 -15.975 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.173 -0.917 -15.212 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -13.813 1.407 -14.486 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -12.693 0.281 -13.683 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.118 1.306 -15.019 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -14.657 0.922 -16.759 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.003 0.808 -17.407 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.135 -0.549 -17.615 1.00 3.71 H new ATOM 695 N ASN A 46 -11.666 -4.586 -16.924 1.00 3.49 N ATOM 696 CA ASN A 46 -10.783 -5.757 -16.813 1.00 3.50 C ATOM 697 C ASN A 46 -10.266 -5.907 -15.383 1.00 3.19 C ATOM 698 O ASN A 46 -10.313 -6.998 -14.819 1.00 3.08 O ATOM 699 CB ASN A 46 -9.614 -5.675 -17.807 1.00 3.80 C ATOM 700 CG ASN A 46 -8.683 -6.874 -17.733 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.898 -7.883 -18.402 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.629 -6.769 -16.935 1.00 3.81 N ATOM 0 H ASN A 46 -12.655 -4.826 -16.993 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.370 -6.641 -17.064 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.011 -5.592 -18.819 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.043 -4.767 -17.613 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.966 -7.540 -16.862 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.482 -5.917 -16.394 1.00 3.81 H new ATOM 1030 N THR B 5 5.802 -9.353 5.121 1.00 2.76 N ATOM 1031 CA THR B 5 5.939 -8.101 4.429 1.00 2.63 C ATOM 1032 C THR B 5 7.413 -7.940 4.209 1.00 2.52 C ATOM 1033 O THR B 5 8.198 -8.596 4.890 1.00 2.57 O ATOM 1034 CB THR B 5 5.407 -6.899 5.233 1.00 2.87 C ATOM 1035 OG1 THR B 5 5.885 -6.949 6.581 1.00 3.17 O ATOM 1036 CG2 THR B 5 3.890 -6.857 5.227 1.00 2.93 C ATOM 0 HA THR B 5 5.356 -8.118 3.508 1.00 2.63 H new ATOM 0 HB THR B 5 5.776 -5.992 4.754 1.00 2.87 H new ATOM 0 HG1 THR B 5 6.049 -7.881 6.836 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.548 -5.997 5.803 1.00 2.93 H new ATOM 0 HG22 THR B 5 3.532 -6.772 4.201 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.499 -7.771 5.673 1.00 2.93 H new ATOM 1044 N LEU B 6 7.822 -7.121 3.276 1.00 2.40 N ATOM 1045 CA LEU B 6 9.247 -6.955 3.061 1.00 2.35 C ATOM 1046 C LEU B 6 9.905 -6.422 4.337 1.00 2.56 C ATOM 1047 O LEU B 6 11.108 -6.559 4.535 1.00 2.56 O ATOM 1048 CB LEU B 6 9.507 -6.065 1.864 1.00 2.33 C ATOM 1049 CG LEU B 6 10.200 -6.753 0.705 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.581 -5.747 -0.367 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.416 -7.521 1.197 1.00 2.15 C ATOM 0 H LEU B 6 7.216 -6.571 2.667 1.00 2.40 H new ATOM 0 HA LEU B 6 9.696 -7.923 2.836 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.557 -5.662 1.514 1.00 2.33 H new ATOM 0 HB3 LEU B 6 10.115 -5.218 2.183 1.00 2.33 H new ATOM 0 HG LEU B 6 9.507 -7.466 0.259 1.00 2.21 H new ATOM 0 HD11 LEU B 6 11.077 -6.262 -1.190 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.683 -5.252 -0.737 1.00 2.35 H new ATOM 0 HD13 LEU B 6 11.257 -5.003 0.056 1.00 2.35 H new ATOM 0 HD21 LEU B 6 11.903 -8.010 0.353 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.115 -6.831 1.670 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.103 -8.273 1.921 1.00 2.15 H new ATOM 1063 N TYR B 7 9.075 -5.824 5.191 1.00 2.79 N ATOM 1064 CA TYR B 7 9.498 -5.295 6.493 1.00 3.08 C ATOM 1065 C TYR B 7 9.977 -6.435 7.394 1.00 3.12 C ATOM 1066 O TYR B 7 10.917 -6.287 8.171 1.00 3.25 O ATOM 1067 CB TYR B 7 8.332 -4.613 7.207 1.00 3.33 C ATOM 1068 CG TYR B 7 8.197 -3.116 7.029 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.340 -2.333 6.955 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.960 -2.488 6.894 1.00 3.70 C ATOM 1071 CE1 TYR B 7 9.264 -0.973 6.749 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.876 -1.119 6.694 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.868 -0.366 6.777 1.00 4.03 C ATOM 1074 OH TYR B 7 7.952 0.985 6.408 1.00 4.28 O ATOM 0 H TYR B 7 8.082 -5.691 5.000 1.00 2.79 H new ATOM 0 HA TYR B 7 10.299 -4.579 6.309 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.407 -5.079 6.867 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.420 -4.821 8.273 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.309 -2.799 7.061 1.00 3.59 H new ATOM 0 HD2 TYR B 7 6.055 -3.076 6.946 1.00 3.70 H new ATOM 0 HE1 TYR B 7 10.145 -0.372 6.577 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.915 -0.687 6.457 1.00 3.93 H new ATOM 0 HH TYR B 7 7.057 1.384 6.422 1.00 4.28 H new ATOM 1084 N ASP B 8 9.296 -7.570 7.265 1.00 3.03 N ATOM 1085 CA ASP B 8 9.569 -8.773 8.051 1.00 3.14 C ATOM 1086 C ASP B 8 10.940 -9.296 7.708 1.00 2.96 C ATOM 1087 O ASP B 8 11.730 -9.639 8.586 1.00 3.10 O ATOM 1088 CB ASP B 8 8.496 -9.840 7.776 1.00 3.13 C ATOM 1089 CG ASP B 8 7.211 -9.595 8.539 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.199 -9.772 9.777 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.201 -9.231 7.895 1.00 3.29 O ATOM 0 H ASP B 8 8.528 -7.683 6.603 1.00 3.03 H new ATOM 0 HA ASP B 8 9.540 -8.527 9.113 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.279 -9.863 6.708 1.00 3.13 H new ATOM 0 HB3 ASP B 8 8.890 -10.821 8.043 1.00 3.13 H new ATOM 1096 N VAL B 9 11.218 -9.326 6.421 1.00 2.68 N ATOM 1097 CA VAL B 9 12.490 -9.783 5.924 1.00 2.52 C ATOM 1098 C VAL B 9 13.560 -8.795 6.334 1.00 2.58 C ATOM 1099 O VAL B 9 14.650 -9.155 6.755 1.00 2.60 O ATOM 1100 CB VAL B 9 12.445 -9.907 4.401 1.00 2.28 C ATOM 1101 CG1 VAL B 9 13.808 -10.240 3.845 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.421 -10.949 3.991 1.00 2.28 C ATOM 0 H VAL B 9 10.566 -9.033 5.694 1.00 2.68 H new ATOM 0 HA VAL B 9 12.717 -10.763 6.343 1.00 2.52 H new ATOM 0 HB VAL B 9 12.145 -8.945 3.985 1.00 2.28 H new ATOM 0 HG11 VAL B 9 13.748 -10.323 2.760 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.512 -9.451 4.111 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.150 -11.187 4.263 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.398 -11.028 2.904 1.00 2.28 H new ATOM 0 HG22 VAL B 9 11.692 -11.914 4.420 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.436 -10.654 4.354 1.00 2.28 H new ATOM 1112 N ALA B 10 13.201 -7.533 6.210 1.00 2.67 N ATOM 1113 CA ALA B 10 14.081 -6.424 6.556 1.00 2.84 C ATOM 1114 C ALA B 10 14.539 -6.501 8.007 1.00 3.09 C ATOM 1115 O ALA B 10 15.732 -6.402 8.300 1.00 3.13 O ATOM 1116 CB ALA B 10 13.349 -5.128 6.283 1.00 2.99 C ATOM 0 H ALA B 10 12.286 -7.242 5.865 1.00 2.67 H new ATOM 0 HA ALA B 10 14.982 -6.475 5.944 1.00 2.84 H new ATOM 0 HB1 ALA B 10 13.993 -4.286 6.536 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.082 -5.076 5.227 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.443 -5.087 6.888 1.00 2.99 H new ATOM 1122 N GLU B 11 13.591 -6.717 8.903 1.00 3.27 N ATOM 1123 CA GLU B 11 13.884 -6.819 10.325 1.00 3.56 C ATOM 1124 C GLU B 11 14.760 -8.031 10.568 1.00 3.49 C ATOM 1125 O GLU B 11 15.782 -7.962 11.248 1.00 3.61 O ATOM 1126 CB GLU B 11 12.595 -6.934 11.152 1.00 3.79 C ATOM 1127 CG GLU B 11 12.139 -5.624 11.778 1.00 4.20 C ATOM 1128 CD GLU B 11 13.129 -5.077 12.786 1.00 4.71 C ATOM 1129 OE1 GLU B 11 13.212 -5.631 13.903 1.00 4.85 O ATOM 1130 OE2 GLU B 11 13.839 -4.102 12.464 1.00 5.21 O ATOM 0 H GLU B 11 12.604 -6.826 8.670 1.00 3.27 H new ATOM 0 HA GLU B 11 14.404 -5.914 10.638 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.799 -7.315 10.513 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.748 -7.668 11.943 1.00 3.79 H new ATOM 0 HG2 GLU B 11 11.984 -4.886 10.991 1.00 4.20 H new ATOM 0 HG3 GLU B 11 11.177 -5.776 12.267 1.00 4.20 H new ATOM 1137 N TYR B 12 14.328 -9.141 10.004 1.00 3.31 N ATOM 1138 CA TYR B 12 15.027 -10.402 10.121 1.00 3.27 C ATOM 1139 C TYR B 12 16.435 -10.321 9.533 1.00 3.07 C ATOM 1140 O TYR B 12 17.340 -11.028 9.974 1.00 3.12 O ATOM 1141 CB TYR B 12 14.212 -11.474 9.403 1.00 3.15 C ATOM 1142 CG TYR B 12 14.707 -12.875 9.614 1.00 3.21 C ATOM 1143 CD1 TYR B 12 14.717 -13.450 10.871 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.148 -13.623 8.543 1.00 3.01 C ATOM 1145 CE1 TYR B 12 15.160 -14.746 11.055 1.00 3.62 C ATOM 1146 CE2 TYR B 12 15.594 -14.916 8.707 1.00 3.12 C ATOM 1147 CZ TYR B 12 15.598 -15.477 9.971 1.00 3.42 C ATOM 1148 OH TYR B 12 16.033 -16.768 10.160 1.00 3.57 O ATOM 0 H TYR B 12 13.475 -9.192 9.447 1.00 3.31 H new ATOM 0 HA TYR B 12 15.135 -10.653 11.176 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.177 -11.413 9.740 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.213 -11.259 8.334 1.00 3.15 H new ATOM 0 HD1 TYR B 12 14.374 -12.879 11.721 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.144 -13.186 7.555 1.00 3.01 H new ATOM 0 HE1 TYR B 12 15.163 -15.184 12.042 1.00 3.62 H new ATOM 0 HE2 TYR B 12 15.937 -15.486 7.856 1.00 3.12 H new ATOM 0 HH TYR B 12 16.905 -16.886 9.728 1.00 3.57 H new ATOM 1158 N ALA B 13 16.624 -9.452 8.542 1.00 2.88 N ATOM 1159 CA ALA B 13 17.939 -9.299 7.920 1.00 2.72 C ATOM 1160 C ALA B 13 18.769 -8.311 8.731 1.00 2.94 C ATOM 1161 O ALA B 13 20.004 -8.323 8.699 1.00 2.90 O ATOM 1162 CB ALA B 13 17.796 -8.826 6.489 1.00 2.52 C ATOM 0 H ALA B 13 15.896 -8.851 8.156 1.00 2.88 H new ATOM 0 HA ALA B 13 18.445 -10.264 7.906 1.00 2.72 H new ATOM 0 HB1 ALA B 13 18.784 -8.717 6.041 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.218 -9.555 5.921 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.283 -7.864 6.473 1.00 2.52 H new ATOM 1168 N GLY B 14 18.050 -7.438 9.437 1.00 3.18 N ATOM 1169 CA GLY B 14 18.664 -6.448 10.291 1.00 3.46 C ATOM 1170 C GLY B 14 18.977 -5.184 9.544 1.00 3.50 C ATOM 1171 O GLY B 14 19.935 -4.470 9.863 1.00 3.66 O ATOM 0 H GLY B 14 17.031 -7.405 9.426 1.00 3.18 H new ATOM 0 HA2 GLY B 14 17.998 -6.223 11.124 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.581 -6.855 10.718 1.00 3.46 H new ATOM 1175 N VAL B 15 18.148 -4.904 8.563 1.00 3.38 N ATOM 1176 CA VAL B 15 18.329 -3.758 7.687 1.00 3.45 C ATOM 1177 C VAL B 15 17.005 -3.077 7.376 1.00 3.53 C ATOM 1178 O VAL B 15 15.967 -3.734 7.439 1.00 3.41 O ATOM 1179 CB VAL B 15 19.022 -4.209 6.405 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.480 -4.487 6.684 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.352 -5.455 5.864 1.00 2.87 C ATOM 0 H VAL B 15 17.324 -5.465 8.346 1.00 3.38 H new ATOM 0 HA VAL B 15 18.953 -3.024 8.197 1.00 3.45 H new ATOM 0 HB VAL B 15 18.945 -3.416 5.661 1.00 3.19 H new ATOM 0 HG11 VAL B 15 20.971 -4.809 5.766 1.00 3.17 H new ATOM 0 HG12 VAL B 15 20.959 -3.580 7.053 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.563 -5.273 7.435 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.853 -5.770 4.949 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.415 -6.252 6.604 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.305 -5.241 5.649 1.00 2.87 H new ATOM 1191 N SER B 16 17.012 -1.766 7.101 1.00 3.79 N ATOM 1192 CA SER B 16 15.755 -1.062 6.795 1.00 3.90 C ATOM 1193 C SER B 16 15.014 -1.779 5.672 1.00 3.60 C ATOM 1194 O SER B 16 15.584 -2.576 4.948 1.00 3.35 O ATOM 1195 CB SER B 16 15.990 0.418 6.437 1.00 4.20 C ATOM 1196 OG SER B 16 16.464 0.568 5.107 1.00 4.38 O ATOM 0 H SER B 16 17.848 -1.182 7.083 1.00 3.79 H new ATOM 0 HA SER B 16 15.140 -1.077 7.695 1.00 3.90 H new ATOM 0 HB2 SER B 16 15.060 0.973 6.557 1.00 4.20 H new ATOM 0 HB3 SER B 16 16.711 0.850 7.131 1.00 4.20 H new ATOM 0 HG SER B 16 16.601 1.519 4.914 1.00 4.38 H new ATOM 1202 N TYR B 17 13.744 -1.495 5.578 1.00 3.62 N ATOM 1203 CA TYR B 17 12.918 -2.092 4.556 1.00 3.38 C ATOM 1204 C TYR B 17 13.558 -1.894 3.206 1.00 3.32 C ATOM 1205 O TYR B 17 13.898 -2.842 2.539 1.00 3.10 O ATOM 1206 CB TYR B 17 11.609 -1.330 4.638 1.00 3.51 C ATOM 1207 CG TYR B 17 10.568 -1.772 3.678 1.00 3.30 C ATOM 1208 CD1 TYR B 17 10.016 -3.011 3.815 1.00 3.03 C ATOM 1209 CD2 TYR B 17 10.111 -0.944 2.656 1.00 3.42 C ATOM 1210 CE1 TYR B 17 9.036 -3.439 2.972 1.00 2.87 C ATOM 1211 CE2 TYR B 17 9.126 -1.373 1.793 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.588 -2.633 1.963 1.00 2.94 C ATOM 1213 OH TYR B 17 7.596 -3.085 1.130 1.00 2.85 O ATOM 0 H TYR B 17 13.253 -0.851 6.198 1.00 3.62 H new ATOM 0 HA TYR B 17 12.781 -3.165 4.693 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.213 -1.424 5.649 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.810 -0.272 4.472 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.361 -3.663 4.604 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.532 0.043 2.539 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.609 -4.423 3.102 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.780 -0.733 0.995 1.00 3.26 H new ATOM 0 HH TYR B 17 7.387 -2.396 0.465 1.00 2.85 H new ATOM 1223 N GLN B 18 13.748 -0.636 2.863 1.00 3.58 N ATOM 1224 CA GLN B 18 14.377 -0.275 1.598 1.00 3.64 C ATOM 1225 C GLN B 18 15.868 -0.538 1.572 1.00 3.63 C ATOM 1226 O GLN B 18 16.597 0.051 0.752 1.00 3.77 O ATOM 1227 CB GLN B 18 14.054 1.141 1.148 1.00 3.96 C ATOM 1228 CG GLN B 18 13.673 2.061 2.275 1.00 4.35 C ATOM 1229 CD GLN B 18 14.742 3.073 2.568 1.00 4.69 C ATOM 1230 OE1 GLN B 18 15.913 2.914 2.263 1.00 5.01 O ATOM 1231 NE2 GLN B 18 14.327 4.149 3.260 1.00 5.04 N ATOM 0 H GLN B 18 13.477 0.159 3.441 1.00 3.58 H new ATOM 0 HA GLN B 18 13.928 -0.947 0.867 1.00 3.64 H new ATOM 0 HB2 GLN B 18 14.919 1.554 0.630 1.00 3.96 H new ATOM 0 HB3 GLN B 18 13.237 1.106 0.427 1.00 3.96 H new ATOM 0 HG2 GLN B 18 12.746 2.577 2.023 1.00 4.35 H new ATOM 0 HG3 GLN B 18 13.477 1.473 3.171 1.00 4.35 H new ATOM 0 HE21 GLN B 18 13.341 4.252 3.499 1.00 5.04 H new ATOM 0 HE22 GLN B 18 14.998 4.862 3.545 1.00 5.04 H new ATOM 1240 N THR B 19 16.342 -1.280 2.546 1.00 3.52 N ATOM 1241 CA THR B 19 17.668 -1.717 2.473 1.00 3.47 C ATOM 1242 C THR B 19 17.530 -2.871 1.510 1.00 3.18 C ATOM 1243 O THR B 19 18.067 -2.892 0.426 1.00 3.24 O ATOM 1244 CB THR B 19 18.310 -2.218 3.794 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.438 -1.165 4.748 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.684 -2.844 3.526 1.00 3.34 C ATOM 0 H THR B 19 15.822 -1.576 3.372 1.00 3.52 H new ATOM 0 HA THR B 19 18.330 -0.898 2.192 1.00 3.47 H new ATOM 0 HB THR B 19 17.646 -2.976 4.209 1.00 3.43 H new ATOM 0 HG1 THR B 19 17.707 -0.524 4.628 1.00 3.78 H new ATOM 0 HG21 THR B 19 20.116 -3.189 4.465 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.573 -3.689 2.846 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.341 -2.100 3.075 1.00 3.34 H new ATOM 1254 N VAL B 20 16.721 -3.837 1.991 1.00 2.93 N ATOM 1255 CA VAL B 20 16.380 -5.049 1.267 1.00 2.66 C ATOM 1256 C VAL B 20 15.329 -4.820 0.171 1.00 2.69 C ATOM 1257 O VAL B 20 15.340 -5.488 -0.852 1.00 2.62 O ATOM 1258 CB VAL B 20 15.941 -6.180 2.216 1.00 2.44 C ATOM 1259 CG1 VAL B 20 16.040 -5.736 3.668 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.537 -6.660 1.953 1.00 2.33 C ATOM 0 H VAL B 20 16.285 -3.782 2.912 1.00 2.93 H new ATOM 0 HA VAL B 20 17.297 -5.360 0.767 1.00 2.66 H new ATOM 0 HB VAL B 20 16.622 -7.009 2.024 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.725 -6.551 4.320 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.071 -5.466 3.897 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.395 -4.872 3.829 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.288 -7.457 2.654 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.839 -5.832 2.081 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.467 -7.039 0.933 1.00 2.33 H new ATOM 1270 N SER B 21 14.401 -3.905 0.367 1.00 2.83 N ATOM 1271 CA SER B 21 13.350 -3.648 -0.623 1.00 2.87 C ATOM 1272 C SER B 21 13.984 -3.146 -1.902 1.00 3.09 C ATOM 1273 O SER B 21 13.550 -3.477 -3.002 1.00 3.10 O ATOM 1274 CB SER B 21 12.326 -2.631 -0.117 1.00 3.04 C ATOM 1275 OG SER B 21 11.632 -3.119 1.017 1.00 3.23 O ATOM 0 H SER B 21 14.345 -3.321 1.201 1.00 2.83 H new ATOM 0 HA SER B 21 12.820 -4.583 -0.806 1.00 2.87 H new ATOM 0 HB2 SER B 21 12.831 -1.699 0.137 1.00 3.04 H new ATOM 0 HB3 SER B 21 11.615 -2.403 -0.911 1.00 3.04 H new ATOM 0 HG SER B 21 11.059 -2.411 1.380 1.00 3.23 H new ATOM 1281 N ARG B 22 15.050 -2.375 -1.742 1.00 3.32 N ATOM 1282 CA ARG B 22 15.790 -1.864 -2.861 1.00 3.59 C ATOM 1283 C ARG B 22 16.443 -3.039 -3.562 1.00 3.45 C ATOM 1284 O ARG B 22 16.588 -3.050 -4.779 1.00 3.63 O ATOM 1285 CB ARG B 22 16.835 -0.867 -2.356 1.00 3.86 C ATOM 1286 CG ARG B 22 18.210 -1.023 -2.981 1.00 4.07 C ATOM 1287 CD ARG B 22 19.290 -0.386 -2.124 1.00 4.20 C ATOM 1288 NE ARG B 22 19.004 1.024 -1.847 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.922 1.994 -1.826 1.00 4.85 C ATOM 1290 NH1 ARG B 22 21.199 1.717 -2.046 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.560 3.247 -1.584 1.00 5.40 N ATOM 0 H ARG B 22 15.416 -2.093 -0.833 1.00 3.32 H new ATOM 0 HA ARG B 22 15.140 -1.343 -3.564 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.476 0.144 -2.547 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.927 -0.973 -1.275 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.430 -2.082 -3.117 1.00 4.07 H new ATOM 0 HG3 ARG B 22 18.214 -0.567 -3.971 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.376 -0.931 -1.184 1.00 4.20 H new ATOM 0 HD3 ARG B 22 20.252 -0.469 -2.630 1.00 4.20 H new ATOM 0 HE ARG B 22 18.036 1.283 -1.657 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.488 0.757 -2.233 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.893 2.464 -2.028 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.580 3.471 -1.414 1.00 5.40 H new ATOM 0 HH22 ARG B 22 20.262 3.987 -1.568 1.00 5.40 H new ATOM 1305 N VAL B 23 16.774 -4.031 -2.754 1.00 3.17 N ATOM 1306 CA VAL B 23 17.388 -5.258 -3.206 1.00 3.05 C ATOM 1307 C VAL B 23 16.398 -6.020 -4.079 1.00 3.00 C ATOM 1308 O VAL B 23 16.695 -6.388 -5.211 1.00 3.18 O ATOM 1309 CB VAL B 23 17.796 -6.114 -1.983 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.255 -7.499 -2.383 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.863 -5.395 -1.165 1.00 2.87 C ATOM 0 H VAL B 23 16.619 -4.001 -1.746 1.00 3.17 H new ATOM 0 HA VAL B 23 18.281 -5.034 -3.790 1.00 3.05 H new ATOM 0 HB VAL B 23 16.910 -6.245 -1.362 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.531 -8.062 -1.492 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.447 -8.014 -2.902 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.118 -7.420 -3.044 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.140 -6.009 -0.308 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.742 -5.221 -1.786 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.471 -4.440 -0.815 1.00 2.87 H new ATOM 1321 N VAL B 24 15.204 -6.201 -3.534 1.00 2.81 N ATOM 1322 CA VAL B 24 14.119 -6.896 -4.217 1.00 2.77 C ATOM 1323 C VAL B 24 13.622 -6.128 -5.446 1.00 3.04 C ATOM 1324 O VAL B 24 13.056 -6.720 -6.366 1.00 3.12 O ATOM 1325 CB VAL B 24 12.949 -7.142 -3.231 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.666 -7.522 -3.954 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.322 -8.214 -2.216 1.00 2.32 C ATOM 0 H VAL B 24 14.958 -5.869 -2.601 1.00 2.81 H new ATOM 0 HA VAL B 24 14.510 -7.851 -4.569 1.00 2.77 H new ATOM 0 HB VAL B 24 12.765 -6.205 -2.706 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.872 -7.685 -3.225 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.378 -6.717 -4.630 1.00 2.54 H new ATOM 0 HG13 VAL B 24 11.827 -8.436 -4.525 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.488 -8.373 -1.532 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.547 -9.145 -2.736 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.198 -7.892 -1.652 1.00 2.32 H new ATOM 1480 N ARG B 35 22.855 -8.184 0.366 1.00 2.50 N ATOM 1481 CA ARG B 35 22.026 -9.025 -0.479 1.00 2.44 C ATOM 1482 C ARG B 35 21.883 -10.411 0.119 1.00 2.25 C ATOM 1483 O ARG B 35 20.802 -10.986 0.121 1.00 2.20 O ATOM 1484 CB ARG B 35 22.629 -9.144 -1.879 1.00 2.67 C ATOM 1485 CG ARG B 35 22.678 -7.834 -2.639 1.00 2.98 C ATOM 1486 CD ARG B 35 23.075 -8.047 -4.090 1.00 3.19 C ATOM 1487 NE ARG B 35 24.414 -8.627 -4.221 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.385 -8.096 -4.970 1.00 3.60 C ATOM 1489 NH1 ARG B 35 25.169 -6.971 -5.641 1.00 3.81 N ATOM 1490 NH2 ARG B 35 26.569 -8.690 -5.054 1.00 3.91 N ATOM 0 HA ARG B 35 21.043 -8.559 -0.547 1.00 2.44 H new ATOM 0 HB2 ARG B 35 23.640 -9.543 -1.796 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.048 -9.865 -2.454 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.702 -7.350 -2.595 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.390 -7.161 -2.161 1.00 2.98 H new ATOM 0 HD2 ARG B 35 22.349 -8.703 -4.570 1.00 3.19 H new ATOM 0 HD3 ARG B 35 23.041 -7.094 -4.617 1.00 3.19 H new ATOM 0 HE ARG B 35 24.617 -9.486 -3.711 1.00 3.34 H new ATOM 0 HH11 ARG B 35 24.261 -6.510 -5.585 1.00 3.81 H new ATOM 0 HH12 ARG B 35 25.911 -6.567 -6.212 1.00 3.81 H new ATOM 0 HH21 ARG B 35 26.742 -9.557 -4.545 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.306 -8.280 -5.627 1.00 3.91 H new ATOM 1504 N GLU B 36 22.978 -10.911 0.658 1.00 2.21 N ATOM 1505 CA GLU B 36 23.017 -12.237 1.251 1.00 2.13 C ATOM 1506 C GLU B 36 22.161 -12.307 2.507 1.00 2.03 C ATOM 1507 O GLU B 36 21.535 -13.327 2.789 1.00 2.06 O ATOM 1508 CB GLU B 36 24.463 -12.617 1.577 1.00 2.14 C ATOM 1509 CG GLU B 36 25.440 -12.297 0.454 1.00 2.40 C ATOM 1510 CD GLU B 36 26.818 -12.891 0.682 1.00 2.61 C ATOM 1511 OE1 GLU B 36 26.975 -13.706 1.614 1.00 2.82 O ATOM 1512 OE2 GLU B 36 27.752 -12.543 -0.070 1.00 2.94 O ATOM 0 H GLU B 36 23.866 -10.411 0.698 1.00 2.21 H new ATOM 0 HA GLU B 36 22.610 -12.945 0.529 1.00 2.13 H new ATOM 0 HB2 GLU B 36 24.774 -12.092 2.480 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.510 -13.684 1.797 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.039 -12.673 -0.487 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.528 -11.215 0.354 1.00 2.40 H new ATOM 1519 N LYS B 37 22.123 -11.213 3.249 1.00 2.03 N ATOM 1520 CA LYS B 37 21.360 -11.155 4.482 1.00 2.06 C ATOM 1521 C LYS B 37 19.876 -10.991 4.199 1.00 2.07 C ATOM 1522 O LYS B 37 19.044 -11.638 4.836 1.00 2.14 O ATOM 1523 CB LYS B 37 21.876 -10.025 5.370 1.00 2.19 C ATOM 1524 CG LYS B 37 23.147 -10.396 6.116 1.00 2.53 C ATOM 1525 CD LYS B 37 24.052 -9.193 6.327 1.00 2.52 C ATOM 1526 CE LYS B 37 23.378 -8.112 7.158 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.156 -8.557 8.561 1.00 3.10 N ATOM 0 H LYS B 37 22.614 -10.350 3.017 1.00 2.03 H new ATOM 0 HA LYS B 37 21.492 -12.098 5.012 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.064 -9.144 4.756 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.104 -9.753 6.090 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.888 -10.829 7.082 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.685 -11.162 5.558 1.00 2.53 H new ATOM 0 HD2 LYS B 37 24.969 -9.512 6.822 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.339 -8.781 5.360 1.00 2.52 H new ATOM 0 HE2 LYS B 37 23.994 -7.213 7.154 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.423 -7.846 6.705 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 22.137 -8.551 8.770 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 23.529 -9.520 8.683 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.646 -7.911 9.212 1.00 3.10 H new ATOM 1541 N VAL B 38 19.541 -10.130 3.245 1.00 2.07 N ATOM 1542 CA VAL B 38 18.143 -9.920 2.888 1.00 2.08 C ATOM 1543 C VAL B 38 17.588 -11.173 2.208 1.00 2.04 C ATOM 1544 O VAL B 38 16.492 -11.627 2.532 1.00 2.07 O ATOM 1545 CB VAL B 38 17.957 -8.678 2.000 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.788 -7.517 2.532 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.293 -8.963 0.557 1.00 2.21 C ATOM 0 H VAL B 38 20.208 -9.573 2.711 1.00 2.07 H new ATOM 0 HA VAL B 38 17.583 -9.736 3.805 1.00 2.08 H new ATOM 0 HB VAL B 38 16.904 -8.400 2.035 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.646 -6.645 1.893 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.472 -7.278 3.547 1.00 2.33 H new ATOM 0 HG13 VAL B 38 19.842 -7.796 2.536 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.148 -8.060 -0.036 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.332 -9.284 0.482 1.00 2.21 H new ATOM 0 HG23 VAL B 38 17.642 -9.752 0.181 1.00 2.21 H new ATOM 1557 N GLU B 39 18.365 -11.728 1.272 1.00 2.06 N ATOM 1558 CA GLU B 39 17.990 -12.955 0.567 1.00 2.17 C ATOM 1559 C GLU B 39 17.796 -14.073 1.574 1.00 2.25 C ATOM 1560 O GLU B 39 16.884 -14.889 1.442 1.00 2.39 O ATOM 1561 CB GLU B 39 19.058 -13.370 -0.456 1.00 2.31 C ATOM 1562 CG GLU B 39 18.612 -13.247 -1.910 1.00 2.51 C ATOM 1563 CD GLU B 39 19.267 -14.285 -2.813 1.00 2.75 C ATOM 1564 OE1 GLU B 39 19.854 -15.253 -2.284 1.00 2.96 O ATOM 1565 OE2 GLU B 39 19.188 -14.138 -4.055 1.00 3.00 O ATOM 0 H GLU B 39 19.264 -11.342 0.984 1.00 2.06 H new ATOM 0 HA GLU B 39 17.062 -12.765 0.027 1.00 2.17 H new ATOM 0 HB2 GLU B 39 19.946 -12.756 -0.307 1.00 2.31 H new ATOM 0 HB3 GLU B 39 19.348 -14.403 -0.263 1.00 2.31 H new ATOM 0 HG2 GLU B 39 17.529 -13.355 -1.964 1.00 2.51 H new ATOM 0 HG3 GLU B 39 18.852 -12.249 -2.277 1.00 2.51 H new ATOM 1572 N ALA B 40 18.664 -14.110 2.584 1.00 2.22 N ATOM 1573 CA ALA B 40 18.549 -15.116 3.626 1.00 2.38 C ATOM 1574 C ALA B 40 17.251 -14.916 4.366 1.00 2.45 C ATOM 1575 O ALA B 40 16.428 -15.820 4.448 1.00 2.65 O ATOM 1576 CB ALA B 40 19.698 -15.047 4.616 1.00 2.37 C ATOM 0 H ALA B 40 19.443 -13.462 2.698 1.00 2.22 H new ATOM 0 HA ALA B 40 18.577 -16.095 3.147 1.00 2.38 H new ATOM 0 HB1 ALA B 40 19.570 -15.817 5.376 1.00 2.37 H new ATOM 0 HB2 ALA B 40 20.640 -15.208 4.092 1.00 2.37 H new ATOM 0 HB3 ALA B 40 19.710 -14.066 5.091 1.00 2.37 H new ATOM 1582 N ALA B 41 17.063 -13.703 4.872 1.00 2.34 N ATOM 1583 CA ALA B 41 15.876 -13.366 5.626 1.00 2.45 C ATOM 1584 C ALA B 41 14.591 -13.744 4.905 1.00 2.47 C ATOM 1585 O ALA B 41 13.736 -14.420 5.473 1.00 2.68 O ATOM 1586 CB ALA B 41 15.878 -11.889 5.911 1.00 2.39 C ATOM 0 H ALA B 41 17.727 -12.936 4.769 1.00 2.34 H new ATOM 0 HA ALA B 41 15.902 -13.941 6.552 1.00 2.45 H new ATOM 0 HB1 ALA B 41 14.986 -11.627 6.479 1.00 2.39 H new ATOM 0 HB2 ALA B 41 16.765 -11.631 6.489 1.00 2.39 H new ATOM 0 HB3 ALA B 41 15.884 -11.337 4.971 1.00 2.39 H new ATOM 1592 N MET B 42 14.466 -13.332 3.657 1.00 2.31 N ATOM 1593 CA MET B 42 13.274 -13.629 2.883 1.00 2.35 C ATOM 1594 C MET B 42 13.137 -15.130 2.661 1.00 2.59 C ATOM 1595 O MET B 42 12.033 -15.650 2.605 1.00 2.74 O ATOM 1596 CB MET B 42 13.255 -12.870 1.553 1.00 2.21 C ATOM 1597 CG MET B 42 14.446 -13.137 0.667 1.00 2.23 C ATOM 1598 SD MET B 42 14.520 -12.011 -0.729 1.00 2.21 S ATOM 1599 CE MET B 42 14.540 -10.462 0.161 1.00 2.06 C ATOM 0 H MET B 42 15.173 -12.792 3.158 1.00 2.31 H new ATOM 0 HA MET B 42 12.414 -13.288 3.459 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.347 -13.134 1.011 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.203 -11.801 1.759 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.360 -13.046 1.253 1.00 2.23 H new ATOM 0 HG3 MET B 42 14.402 -14.163 0.302 1.00 2.23 H new ATOM 0 HE1 MET B 42 14.983 -9.688 -0.466 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.520 -10.179 0.421 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.129 -10.573 1.071 1.00 2.06 H new ATOM 1609 N ALA B 43 14.267 -15.822 2.558 1.00 2.65 N ATOM 1610 CA ALA B 43 14.251 -17.260 2.301 1.00 2.94 C ATOM 1611 C ALA B 43 13.774 -18.024 3.524 1.00 3.17 C ATOM 1612 O ALA B 43 12.965 -18.947 3.420 1.00 3.43 O ATOM 1613 CB ALA B 43 15.626 -17.752 1.872 1.00 2.97 C ATOM 0 H ALA B 43 15.198 -15.416 2.647 1.00 2.65 H new ATOM 0 HA ALA B 43 13.551 -17.444 1.486 1.00 2.94 H new ATOM 0 HB1 ALA B 43 15.587 -18.825 1.687 1.00 2.97 H new ATOM 0 HB2 ALA B 43 15.928 -17.237 0.960 1.00 2.97 H new ATOM 0 HB3 ALA B 43 16.349 -17.546 2.661 1.00 2.97 H new ATOM 1619 N GLU B 44 14.271 -17.622 4.683 1.00 3.13 N ATOM 1620 CA GLU B 44 13.913 -18.272 5.935 1.00 3.41 C ATOM 1621 C GLU B 44 12.463 -18.013 6.279 1.00 3.51 C ATOM 1622 O GLU B 44 11.734 -18.916 6.698 1.00 3.81 O ATOM 1623 CB GLU B 44 14.794 -17.752 7.056 1.00 3.38 C ATOM 1624 CG GLU B 44 16.250 -17.646 6.672 1.00 3.23 C ATOM 1625 CD GLU B 44 17.166 -18.402 7.610 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.279 -19.636 7.461 1.00 3.57 O ATOM 1627 OE2 GLU B 44 17.778 -17.770 8.493 1.00 3.67 O ATOM 0 H GLU B 44 14.926 -16.846 4.783 1.00 3.13 H new ATOM 0 HA GLU B 44 14.061 -19.345 5.817 1.00 3.41 H new ATOM 0 HB2 GLU B 44 14.435 -16.770 7.365 1.00 3.38 H new ATOM 0 HB3 GLU B 44 14.700 -18.412 7.918 1.00 3.38 H new ATOM 0 HG2 GLU B 44 16.382 -18.027 5.659 1.00 3.23 H new ATOM 0 HG3 GLU B 44 16.541 -16.596 6.658 1.00 3.23 H new ATOM 1634 N LEU B 45 12.050 -16.769 6.107 1.00 3.28 N ATOM 1635 CA LEU B 45 10.676 -16.381 6.397 1.00 3.36 C ATOM 1636 C LEU B 45 9.750 -16.754 5.247 1.00 3.35 C ATOM 1637 O LEU B 45 8.548 -16.483 5.308 1.00 3.40 O ATOM 1638 CB LEU B 45 10.580 -14.872 6.654 1.00 3.17 C ATOM 1639 CG LEU B 45 11.673 -14.282 7.543 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.307 -12.867 7.958 1.00 3.11 C ATOM 1641 CD2 LEU B 45 11.918 -15.170 8.754 1.00 3.47 C ATOM 0 H LEU B 45 12.643 -16.011 5.769 1.00 3.28 H new ATOM 0 HA LEU B 45 10.366 -16.919 7.293 1.00 3.36 H new ATOM 0 HB2 LEU B 45 10.600 -14.356 5.694 1.00 3.17 H new ATOM 0 HB3 LEU B 45 9.613 -14.660 7.109 1.00 3.17 H new ATOM 0 HG LEU B 45 12.602 -14.237 6.974 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.094 -12.458 8.591 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.196 -12.245 7.070 1.00 3.11 H new ATOM 0 HD13 LEU B 45 10.368 -12.881 8.511 1.00 3.11 H new ATOM 0 HD21 LEU B 45 12.700 -14.732 9.374 1.00 3.47 H new ATOM 0 HD22 LEU B 45 10.999 -15.255 9.335 1.00 3.47 H new ATOM 0 HD23 LEU B 45 12.230 -16.160 8.422 1.00 3.47 H new