USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 34 MET CE :methyl -135:sc= -0.161 (180deg=-0.203) USER MOD Set 2.1: A 10 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Set 2.2: A 38 MET CE :methyl 151:sc= 0 (180deg=-0.834) USER MOD Single : A 5 THR OG1 : rot -71:sc= -0.095 USER MOD Single : A 9 THR OG1 : rot 111:sc= 0.178 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 1.33 (180deg=1.09) USER MOD Single : A 24 MET CE :methyl -167:sc= -0.187 (180deg=-0.489) USER MOD Single : A 26 ASN : amide:sc= 0.892 K(o=0.89,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.664 K(o=0.66,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -106:sc= 0.369 (180deg=-0.263) USER MOD Single : A 45 THR OG1 : rot 69:sc= 0.56 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.484 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.499 0.373 4.902 1.00 21.12 N ATOM 64 CA LEU A 4 -8.474 1.230 4.333 1.00 53.02 C ATOM 65 C LEU A 4 -9.078 2.573 3.976 1.00 20.13 C ATOM 66 O LEU A 4 -10.218 2.642 3.498 1.00 32.50 O ATOM 67 CB LEU A 4 -7.841 0.584 3.091 1.00 1.52 C ATOM 68 CG LEU A 4 -7.044 -0.693 3.362 1.00 1.45 C ATOM 69 CD1 LEU A 4 -6.545 -1.304 2.068 1.00 51.34 C ATOM 70 CD2 LEU A 4 -5.877 -0.398 4.284 1.00 62.11 C ATOM 0 HA LEU A 4 -7.687 1.371 5.074 1.00 53.02 H new ATOM 0 HB2 LEU A 4 -8.631 0.356 2.376 1.00 1.52 H new ATOM 0 HB3 LEU A 4 -7.182 1.312 2.617 1.00 1.52 H new ATOM 0 HG LEU A 4 -7.706 -1.411 3.847 1.00 1.45 H new ATOM 0 HD11 LEU A 4 -5.981 -2.211 2.287 1.00 51.34 H new ATOM 0 HD12 LEU A 4 -7.394 -1.550 1.431 1.00 51.34 H new ATOM 0 HD13 LEU A 4 -5.900 -0.591 1.554 1.00 51.34 H new ATOM 0 HD21 LEU A 4 -5.318 -1.315 4.469 1.00 62.11 H new ATOM 0 HD22 LEU A 4 -5.222 0.338 3.818 1.00 62.11 H new ATOM 0 HD23 LEU A 4 -6.251 -0.004 5.229 1.00 62.11 H new ATOM 82 N THR A 5 -8.332 3.638 4.224 1.00 0.51 N ATOM 83 CA THR A 5 -8.795 4.979 3.903 1.00 25.42 C ATOM 84 C THR A 5 -8.548 5.308 2.435 1.00 45.41 C ATOM 85 O THR A 5 -7.924 4.524 1.717 1.00 73.43 O ATOM 86 CB THR A 5 -8.121 6.049 4.788 1.00 22.01 C ATOM 87 OG1 THR A 5 -6.700 5.934 4.710 1.00 12.25 O ATOM 88 CG2 THR A 5 -8.566 5.926 6.239 1.00 61.34 C ATOM 0 H THR A 5 -7.404 3.600 4.646 1.00 0.51 H new ATOM 0 HA THR A 5 -9.867 4.994 4.100 1.00 25.42 H new ATOM 0 HB THR A 5 -8.426 7.027 4.416 1.00 22.01 H new ATOM 0 HG1 THR A 5 -6.411 5.124 5.181 1.00 12.25 H new ATOM 0 HG21 THR A 5 -8.074 6.693 6.837 1.00 61.34 H new ATOM 0 HG22 THR A 5 -9.647 6.056 6.300 1.00 61.34 H new ATOM 0 HG23 THR A 5 -8.296 4.941 6.620 1.00 61.34 H new ATOM 96 N ILE A 6 -9.039 6.475 2.013 1.00 73.54 N ATOM 97 CA ILE A 6 -8.891 6.955 0.633 1.00 53.24 C ATOM 98 C ILE A 6 -7.410 7.164 0.273 1.00 11.41 C ATOM 99 O ILE A 6 -7.004 6.892 -0.850 1.00 40.52 O ATOM 100 CB ILE A 6 -9.680 8.287 0.414 1.00 4.34 C ATOM 101 CG1 ILE A 6 -11.151 8.161 0.862 1.00 53.32 C ATOM 102 CG2 ILE A 6 -9.621 8.751 -1.038 1.00 43.04 C ATOM 103 CD1 ILE A 6 -11.939 7.074 0.159 1.00 23.55 C ATOM 0 H ILE A 6 -9.552 7.117 2.618 1.00 73.54 H new ATOM 0 HA ILE A 6 -9.305 6.189 -0.023 1.00 53.24 H new ATOM 0 HB ILE A 6 -9.191 9.037 1.035 1.00 4.34 H new ATOM 0 HG12 ILE A 6 -11.174 7.971 1.935 1.00 53.32 H new ATOM 0 HG13 ILE A 6 -11.649 9.116 0.697 1.00 53.32 H new ATOM 0 HG21 ILE A 6 -10.182 9.679 -1.146 1.00 43.04 H new ATOM 0 HG22 ILE A 6 -8.583 8.919 -1.325 1.00 43.04 H new ATOM 0 HG23 ILE A 6 -10.056 7.987 -1.682 1.00 43.04 H new ATOM 0 HD11 ILE A 6 -12.960 7.061 0.539 1.00 23.55 H new ATOM 0 HD12 ILE A 6 -11.953 7.270 -0.913 1.00 23.55 H new ATOM 0 HD13 ILE A 6 -11.471 6.107 0.344 1.00 23.55 H new ATOM 115 N GLU A 7 -6.610 7.589 1.248 1.00 0.01 N ATOM 116 CA GLU A 7 -5.182 7.846 1.046 1.00 52.21 C ATOM 117 C GLU A 7 -4.379 6.547 0.930 1.00 65.11 C ATOM 118 O GLU A 7 -3.399 6.484 0.186 1.00 55.11 O ATOM 119 CB GLU A 7 -4.607 8.699 2.187 1.00 54.20 C ATOM 120 CG GLU A 7 -5.030 10.169 2.180 1.00 3.12 C ATOM 121 CD GLU A 7 -6.474 10.390 2.602 1.00 14.42 C ATOM 122 OE1 GLU A 7 -6.760 10.343 3.812 1.00 41.01 O ATOM 123 OE2 GLU A 7 -7.325 10.605 1.727 1.00 34.45 O ATOM 0 H GLU A 7 -6.931 7.765 2.200 1.00 0.01 H new ATOM 0 HA GLU A 7 -5.093 8.392 0.107 1.00 52.21 H new ATOM 0 HB2 GLU A 7 -4.907 8.256 3.137 1.00 54.20 H new ATOM 0 HB3 GLU A 7 -3.519 8.651 2.142 1.00 54.20 H new ATOM 0 HG2 GLU A 7 -4.376 10.730 2.847 1.00 3.12 H new ATOM 0 HG3 GLU A 7 -4.887 10.575 1.178 1.00 3.12 H new ATOM 130 N GLU A 8 -4.813 5.511 1.656 1.00 0.20 N ATOM 131 CA GLU A 8 -4.140 4.208 1.642 1.00 64.11 C ATOM 132 C GLU A 8 -4.410 3.463 0.341 1.00 24.25 C ATOM 133 O GLU A 8 -3.522 2.815 -0.201 1.00 52.33 O ATOM 134 CB GLU A 8 -4.581 3.359 2.833 1.00 25.21 C ATOM 135 CG GLU A 8 -4.176 3.954 4.167 1.00 63.41 C ATOM 136 CD GLU A 8 -4.624 3.126 5.345 1.00 44.31 C ATOM 137 OE1 GLU A 8 -5.801 3.251 5.749 1.00 10.31 O ATOM 138 OE2 GLU A 8 -3.794 2.372 5.883 1.00 53.43 O ATOM 0 H GLU A 8 -5.631 5.551 2.263 1.00 0.20 H new ATOM 0 HA GLU A 8 -3.068 4.389 1.717 1.00 64.11 H new ATOM 0 HB2 GLU A 8 -5.664 3.242 2.807 1.00 25.21 H new ATOM 0 HB3 GLU A 8 -4.151 2.362 2.741 1.00 25.21 H new ATOM 0 HG2 GLU A 8 -3.092 4.060 4.196 1.00 63.41 H new ATOM 0 HG3 GLU A 8 -4.597 4.956 4.254 1.00 63.41 H new ATOM 145 N THR A 9 -5.640 3.586 -0.160 1.00 4.15 N ATOM 146 CA THR A 9 -6.022 3.023 -1.454 1.00 5.23 C ATOM 147 C THR A 9 -5.449 3.829 -2.625 1.00 12.43 C ATOM 148 O THR A 9 -5.253 3.285 -3.706 1.00 61.34 O ATOM 149 CB THR A 9 -7.547 2.883 -1.596 1.00 2.11 C ATOM 150 OG1 THR A 9 -8.201 4.030 -1.064 1.00 4.12 O ATOM 151 CG2 THR A 9 -8.044 1.638 -0.888 1.00 35.51 C ATOM 0 H THR A 9 -6.396 4.077 0.318 1.00 4.15 H new ATOM 0 HA THR A 9 -5.588 2.024 -1.489 1.00 5.23 H new ATOM 0 HB THR A 9 -7.779 2.797 -2.657 1.00 2.11 H new ATOM 0 HG1 THR A 9 -8.607 4.543 -1.794 1.00 4.12 H new ATOM 0 HG21 THR A 9 -9.125 1.561 -1.003 1.00 35.51 H new ATOM 0 HG22 THR A 9 -7.570 0.758 -1.323 1.00 35.51 H new ATOM 0 HG23 THR A 9 -7.795 1.698 0.171 1.00 35.51 H new ATOM 159 N ASN A 10 -5.212 5.130 -2.398 1.00 53.33 N ATOM 160 CA ASN A 10 -4.515 5.994 -3.359 1.00 1.12 C ATOM 161 C ASN A 10 -3.046 5.588 -3.493 1.00 32.30 C ATOM 162 O ASN A 10 -2.506 5.609 -4.588 1.00 23.11 O ATOM 163 CB ASN A 10 -4.629 7.472 -2.938 1.00 74.21 C ATOM 164 CG ASN A 10 -3.804 8.438 -3.784 1.00 30.03 C ATOM 165 OD1 ASN A 10 -2.662 8.751 -3.457 1.00 71.52 O ATOM 166 ND2 ASN A 10 -4.373 8.919 -4.874 1.00 53.52 N ATOM 0 H ASN A 10 -5.498 5.610 -1.545 1.00 53.33 H new ATOM 0 HA ASN A 10 -4.991 5.872 -4.332 1.00 1.12 H new ATOM 0 HB2 ASN A 10 -5.676 7.770 -2.986 1.00 74.21 H new ATOM 0 HB3 ASN A 10 -4.319 7.565 -1.897 1.00 74.21 H new ATOM 0 HD21 ASN A 10 -3.863 9.570 -5.471 1.00 53.52 H new ATOM 0 HD22 ASN A 10 -5.323 8.640 -5.119 1.00 53.52 H new ATOM 173 N LEU A 11 -2.433 5.195 -2.374 1.00 62.34 N ATOM 174 CA LEU A 11 -1.061 4.676 -2.343 1.00 62.21 C ATOM 175 C LEU A 11 -0.943 3.367 -3.140 1.00 54.30 C ATOM 176 O LEU A 11 0.048 3.133 -3.838 1.00 61.53 O ATOM 177 CB LEU A 11 -0.652 4.442 -0.890 1.00 11.24 C ATOM 178 CG LEU A 11 0.710 3.790 -0.671 1.00 0.24 C ATOM 179 CD1 LEU A 11 1.843 4.786 -0.873 1.00 30.42 C ATOM 180 CD2 LEU A 11 0.756 3.175 0.706 1.00 65.12 C ATOM 0 H LEU A 11 -2.877 5.228 -1.456 1.00 62.34 H new ATOM 0 HA LEU A 11 -0.398 5.407 -2.805 1.00 62.21 H new ATOM 0 HB2 LEU A 11 -0.660 5.402 -0.373 1.00 11.24 H new ATOM 0 HB3 LEU A 11 -1.411 3.819 -0.417 1.00 11.24 H new ATOM 0 HG LEU A 11 0.847 3.004 -1.413 1.00 0.24 H new ATOM 0 HD11 LEU A 11 2.799 4.288 -0.709 1.00 30.42 H new ATOM 0 HD12 LEU A 11 1.807 5.177 -1.890 1.00 30.42 H new ATOM 0 HD13 LEU A 11 1.736 5.608 -0.165 1.00 30.42 H new ATOM 0 HD21 LEU A 11 1.729 2.709 0.864 1.00 65.12 H new ATOM 0 HD22 LEU A 11 0.599 3.950 1.456 1.00 65.12 H new ATOM 0 HD23 LEU A 11 -0.026 2.421 0.794 1.00 65.12 H new ATOM 192 N LEU A 12 -1.984 2.540 -3.039 1.00 15.24 N ATOM 193 CA LEU A 12 -2.092 1.311 -3.818 1.00 32.23 C ATOM 194 C LEU A 12 -2.290 1.630 -5.303 1.00 63.13 C ATOM 195 O LEU A 12 -1.760 0.941 -6.159 1.00 2.04 O ATOM 196 CB LEU A 12 -3.271 0.466 -3.310 1.00 1.11 C ATOM 197 CG LEU A 12 -3.263 0.131 -1.814 1.00 10.01 C ATOM 198 CD1 LEU A 12 -4.556 -0.563 -1.427 1.00 1.15 C ATOM 199 CD2 LEU A 12 -2.065 -0.732 -1.436 1.00 52.05 C ATOM 0 H LEU A 12 -2.774 2.705 -2.415 1.00 15.24 H new ATOM 0 HA LEU A 12 -1.167 0.747 -3.700 1.00 32.23 H new ATOM 0 HB2 LEU A 12 -4.196 0.995 -3.539 1.00 1.11 H new ATOM 0 HB3 LEU A 12 -3.291 -0.468 -3.871 1.00 1.11 H new ATOM 0 HG LEU A 12 -3.180 1.068 -1.264 1.00 10.01 H new ATOM 0 HD11 LEU A 12 -4.539 -0.796 -0.362 1.00 1.15 H new ATOM 0 HD12 LEU A 12 -5.399 0.093 -1.641 1.00 1.15 H new ATOM 0 HD13 LEU A 12 -4.659 -1.485 -1.999 1.00 1.15 H new ATOM 0 HD21 LEU A 12 -2.095 -0.948 -0.368 1.00 52.05 H new ATOM 0 HD22 LEU A 12 -2.098 -1.666 -1.996 1.00 52.05 H new ATOM 0 HD23 LEU A 12 -1.144 -0.200 -1.673 1.00 52.05 H new ATOM 211 N SER A 13 -3.038 2.708 -5.575 1.00 55.34 N ATOM 212 CA SER A 13 -3.346 3.170 -6.931 1.00 20.51 C ATOM 213 C SER A 13 -2.113 3.755 -7.643 1.00 45.14 C ATOM 214 O SER A 13 -2.071 3.779 -8.876 1.00 1.45 O ATOM 215 CB SER A 13 -4.478 4.208 -6.869 1.00 51.41 C ATOM 216 OG SER A 13 -4.915 4.607 -8.158 1.00 32.23 O ATOM 0 H SER A 13 -3.451 3.291 -4.847 1.00 55.34 H new ATOM 0 HA SER A 13 -3.666 2.308 -7.517 1.00 20.51 H new ATOM 0 HB2 SER A 13 -5.320 3.792 -6.315 1.00 51.41 H new ATOM 0 HB3 SER A 13 -4.135 5.083 -6.317 1.00 51.41 H new ATOM 0 HG SER A 13 -5.635 5.266 -8.070 1.00 32.23 H new ATOM 222 N ILE A 14 -1.123 4.232 -6.864 1.00 4.24 N ATOM 223 CA ILE A 14 0.155 4.730 -7.404 1.00 3.44 C ATOM 224 C ILE A 14 0.883 3.606 -8.154 1.00 12.35 C ATOM 225 O ILE A 14 1.354 3.793 -9.275 1.00 31.12 O ATOM 226 CB ILE A 14 1.101 5.270 -6.273 1.00 3.30 C ATOM 227 CG1 ILE A 14 0.439 6.379 -5.433 1.00 73.35 C ATOM 228 CG2 ILE A 14 2.427 5.784 -6.846 1.00 42.14 C ATOM 229 CD1 ILE A 14 0.121 7.655 -6.188 1.00 11.10 C ATOM 0 H ILE A 14 -1.187 4.283 -5.847 1.00 4.24 H new ATOM 0 HA ILE A 14 -0.082 5.551 -8.080 1.00 3.44 H new ATOM 0 HB ILE A 14 1.301 4.422 -5.618 1.00 3.30 H new ATOM 0 HG12 ILE A 14 -0.485 5.988 -5.007 1.00 73.35 H new ATOM 0 HG13 ILE A 14 1.097 6.623 -4.599 1.00 73.35 H new ATOM 0 HG21 ILE A 14 3.056 6.150 -6.035 1.00 42.14 H new ATOM 0 HG22 ILE A 14 2.938 4.973 -7.364 1.00 42.14 H new ATOM 0 HG23 ILE A 14 2.230 6.595 -7.547 1.00 42.14 H new ATOM 0 HD11 ILE A 14 -0.342 8.373 -5.511 1.00 11.10 H new ATOM 0 HD12 ILE A 14 1.041 8.078 -6.591 1.00 11.10 H new ATOM 0 HD13 ILE A 14 -0.565 7.433 -7.005 1.00 11.10 H new ATOM 241 N TYR A 15 0.917 2.428 -7.537 1.00 74.50 N ATOM 242 CA TYR A 15 1.706 1.320 -8.045 1.00 14.42 C ATOM 243 C TYR A 15 0.816 0.268 -8.714 1.00 22.23 C ATOM 244 O TYR A 15 0.747 0.226 -9.942 1.00 75.53 O ATOM 245 CB TYR A 15 2.561 0.728 -6.905 1.00 1.13 C ATOM 246 CG TYR A 15 3.486 1.761 -6.281 1.00 31.33 C ATOM 247 CD1 TYR A 15 4.647 2.158 -6.933 1.00 55.33 C ATOM 248 CD2 TYR A 15 3.169 2.378 -5.076 1.00 64.21 C ATOM 249 CE1 TYR A 15 5.470 3.127 -6.397 1.00 33.52 C ATOM 250 CE2 TYR A 15 3.983 3.359 -4.541 1.00 5.45 C ATOM 251 CZ TYR A 15 5.132 3.725 -5.206 1.00 25.04 C ATOM 252 OH TYR A 15 5.940 4.708 -4.688 1.00 54.31 O ATOM 0 H TYR A 15 0.403 2.220 -6.681 1.00 74.50 H new ATOM 0 HA TYR A 15 2.382 1.684 -8.818 1.00 14.42 H new ATOM 0 HB2 TYR A 15 1.905 0.320 -6.136 1.00 1.13 H new ATOM 0 HB3 TYR A 15 3.154 -0.101 -7.291 1.00 1.13 H new ATOM 0 HD1 TYR A 15 4.910 1.700 -7.875 1.00 55.33 H new ATOM 0 HD2 TYR A 15 2.272 2.086 -4.549 1.00 64.21 H new ATOM 0 HE1 TYR A 15 6.376 3.414 -6.911 1.00 33.52 H new ATOM 0 HE2 TYR A 15 3.720 3.835 -3.608 1.00 5.45 H new ATOM 0 HH TYR A 15 5.457 5.192 -3.986 1.00 54.31 H new ATOM 262 N ASN A 16 0.120 -0.530 -7.885 1.00 54.24 N ATOM 263 CA ASN A 16 -0.795 -1.614 -8.310 1.00 22.41 C ATOM 264 C ASN A 16 -0.120 -2.602 -9.271 1.00 0.32 C ATOM 265 O ASN A 16 -0.332 -2.558 -10.490 1.00 21.31 O ATOM 266 CB ASN A 16 -2.101 -1.049 -8.902 1.00 23.54 C ATOM 267 CG ASN A 16 -3.202 -2.094 -9.010 1.00 13.41 C ATOM 268 OD1 ASN A 16 -3.278 -3.026 -8.206 1.00 13.20 O ATOM 269 ND2 ASN A 16 -4.079 -1.932 -9.987 1.00 4.44 N ATOM 0 H ASN A 16 0.178 -0.439 -6.871 1.00 54.24 H new ATOM 0 HA ASN A 16 -1.056 -2.177 -7.414 1.00 22.41 H new ATOM 0 HB2 ASN A 16 -2.449 -0.224 -8.280 1.00 23.54 H new ATOM 0 HB3 ASN A 16 -1.898 -0.639 -9.891 1.00 23.54 H new ATOM 0 HD21 ASN A 16 -4.851 -2.590 -10.094 1.00 4.44 H new ATOM 0 HD22 ASN A 16 -3.984 -1.149 -10.633 1.00 4.44 H new ATOM 276 N GLU A 17 0.718 -3.462 -8.702 1.00 0.10 N ATOM 277 CA GLU A 17 1.483 -4.434 -9.473 1.00 54.55 C ATOM 278 C GLU A 17 1.815 -5.648 -8.610 1.00 43.33 C ATOM 279 O GLU A 17 2.298 -5.494 -7.491 1.00 22.11 O ATOM 280 CB GLU A 17 2.770 -3.773 -10.005 1.00 3.34 C ATOM 281 CG GLU A 17 3.690 -4.696 -10.788 1.00 5.41 C ATOM 282 CD GLU A 17 4.868 -3.965 -11.394 1.00 23.42 C ATOM 283 OE1 GLU A 17 5.706 -3.429 -10.640 1.00 34.33 O ATOM 284 OE2 GLU A 17 4.944 -3.904 -12.636 1.00 10.35 O ATOM 0 H GLU A 17 0.885 -3.505 -7.697 1.00 0.10 H new ATOM 0 HA GLU A 17 0.887 -4.773 -10.320 1.00 54.55 H new ATOM 0 HB2 GLU A 17 2.493 -2.934 -10.643 1.00 3.34 H new ATOM 0 HB3 GLU A 17 3.325 -3.362 -9.162 1.00 3.34 H new ATOM 0 HG2 GLU A 17 4.056 -5.483 -10.129 1.00 5.41 H new ATOM 0 HG3 GLU A 17 3.122 -5.182 -11.581 1.00 5.41 H new ATOM 291 N GLY A 18 1.504 -6.840 -9.135 1.00 15.53 N ATOM 292 CA GLY A 18 1.906 -8.104 -8.520 1.00 64.33 C ATOM 293 C GLY A 18 1.246 -8.390 -7.184 1.00 20.45 C ATOM 294 O GLY A 18 1.891 -8.922 -6.276 1.00 40.24 O ATOM 0 H GLY A 18 0.968 -6.952 -9.996 1.00 15.53 H new ATOM 0 HA2 GLY A 18 1.675 -8.918 -9.207 1.00 64.33 H new ATOM 0 HA3 GLY A 18 2.987 -8.100 -8.384 1.00 64.33 H new ATOM 298 N GLY A 19 -0.033 -8.023 -7.070 1.00 22.21 N ATOM 299 CA GLY A 19 -0.752 -8.166 -5.818 1.00 54.33 C ATOM 300 C GLY A 19 -0.267 -7.182 -4.770 1.00 73.13 C ATOM 301 O GLY A 19 0.099 -6.054 -5.090 1.00 51.22 O ATOM 0 H GLY A 19 -0.584 -7.627 -7.832 1.00 22.21 H new ATOM 0 HA2 GLY A 19 -1.817 -8.015 -5.992 1.00 54.33 H new ATOM 0 HA3 GLY A 19 -0.631 -9.183 -5.444 1.00 54.33 H new ATOM 305 N LYS A 20 -0.244 -7.623 -3.522 1.00 21.25 N ATOM 306 CA LYS A 20 0.234 -6.796 -2.424 1.00 42.30 C ATOM 307 C LYS A 20 1.731 -7.061 -2.194 1.00 52.04 C ATOM 308 O LYS A 20 2.410 -6.302 -1.508 1.00 51.03 O ATOM 309 CB LYS A 20 -0.612 -7.049 -1.153 1.00 41.22 C ATOM 310 CG LYS A 20 -0.307 -8.339 -0.391 1.00 20.13 C ATOM 311 CD LYS A 20 0.581 -8.056 0.810 1.00 0.20 C ATOM 312 CE LYS A 20 0.961 -9.312 1.560 1.00 61.32 C ATOM 313 NZ LYS A 20 2.066 -10.051 0.911 1.00 24.43 N ATOM 0 H LYS A 20 -0.553 -8.554 -3.243 1.00 21.25 H new ATOM 0 HA LYS A 20 0.119 -5.742 -2.676 1.00 42.30 H new ATOM 0 HB2 LYS A 20 -0.472 -6.208 -0.474 1.00 41.22 H new ATOM 0 HB3 LYS A 20 -1.664 -7.058 -1.437 1.00 41.22 H new ATOM 0 HG2 LYS A 20 -1.237 -8.801 -0.061 1.00 20.13 H new ATOM 0 HG3 LYS A 20 0.185 -9.051 -1.054 1.00 20.13 H new ATOM 0 HD2 LYS A 20 1.486 -7.548 0.477 1.00 0.20 H new ATOM 0 HD3 LYS A 20 0.065 -7.375 1.487 1.00 0.20 H new ATOM 0 HE2 LYS A 20 1.253 -9.049 2.577 1.00 61.32 H new ATOM 0 HE3 LYS A 20 0.090 -9.962 1.637 1.00 61.32 H new ATOM 0 HZ1 LYS A 20 2.468 -10.736 1.583 1.00 24.43 H new ATOM 0 HZ2 LYS A 20 1.703 -10.556 0.077 1.00 24.43 H new ATOM 0 HZ3 LYS A 20 2.805 -9.382 0.616 1.00 24.43 H new ATOM 327 N ARG A 21 2.206 -8.157 -2.781 1.00 51.44 N ATOM 328 CA ARG A 21 3.600 -8.569 -2.733 1.00 15.25 C ATOM 329 C ARG A 21 4.461 -7.591 -3.518 1.00 3.43 C ATOM 330 O ARG A 21 5.427 -7.041 -2.988 1.00 42.35 O ATOM 331 CB ARG A 21 3.697 -9.977 -3.318 1.00 5.12 C ATOM 332 CG ARG A 21 4.980 -10.714 -3.018 1.00 65.03 C ATOM 333 CD ARG A 21 4.818 -12.208 -3.254 1.00 12.11 C ATOM 334 NE ARG A 21 3.834 -12.796 -2.339 1.00 25.43 N ATOM 335 CZ ARG A 21 3.719 -14.100 -2.063 1.00 42.24 C ATOM 336 NH1 ARG A 21 4.504 -14.998 -2.648 1.00 2.11 N ATOM 337 NH2 ARG A 21 2.806 -14.504 -1.195 1.00 52.54 N ATOM 0 H ARG A 21 1.616 -8.795 -3.315 1.00 51.44 H new ATOM 0 HA ARG A 21 3.963 -8.574 -1.705 1.00 15.25 H new ATOM 0 HB2 ARG A 21 2.862 -10.567 -2.941 1.00 5.12 H new ATOM 0 HB3 ARG A 21 3.579 -9.912 -4.400 1.00 5.12 H new ATOM 0 HG2 ARG A 21 5.781 -10.327 -3.648 1.00 65.03 H new ATOM 0 HG3 ARG A 21 5.273 -10.535 -1.983 1.00 65.03 H new ATOM 0 HD2 ARG A 21 4.507 -12.383 -4.284 1.00 12.11 H new ATOM 0 HD3 ARG A 21 5.780 -12.704 -3.123 1.00 12.11 H new ATOM 0 HE ARG A 21 3.185 -12.160 -1.876 1.00 25.43 H new ATOM 0 HH11 ARG A 21 5.210 -14.698 -3.321 1.00 2.11 H new ATOM 0 HH12 ARG A 21 4.401 -15.988 -2.425 1.00 2.11 H new ATOM 0 HH21 ARG A 21 2.196 -13.823 -0.742 1.00 52.54 H new ATOM 0 HH22 ARG A 21 2.712 -15.496 -0.979 1.00 52.54 H new ATOM 351 N GLY A 22 4.060 -7.356 -4.769 1.00 32.31 N ATOM 352 CA GLY A 22 4.704 -6.371 -5.618 1.00 50.43 C ATOM 353 C GLY A 22 4.463 -4.943 -5.150 1.00 11.11 C ATOM 354 O GLY A 22 5.281 -4.069 -5.410 1.00 0.12 O ATOM 0 H GLY A 22 3.283 -7.844 -5.214 1.00 32.31 H new ATOM 0 HA2 GLY A 22 5.776 -6.565 -5.643 1.00 50.43 H new ATOM 0 HA3 GLY A 22 4.337 -6.481 -6.638 1.00 50.43 H new ATOM 358 N LEU A 23 3.326 -4.710 -4.474 1.00 24.43 N ATOM 359 CA LEU A 23 3.048 -3.421 -3.822 1.00 12.44 C ATOM 360 C LEU A 23 4.107 -3.103 -2.767 1.00 42.31 C ATOM 361 O LEU A 23 4.588 -1.983 -2.715 1.00 34.31 O ATOM 362 CB LEU A 23 1.662 -3.415 -3.159 1.00 3.11 C ATOM 363 CG LEU A 23 0.622 -2.432 -3.727 1.00 62.15 C ATOM 364 CD1 LEU A 23 1.117 -0.994 -3.663 1.00 63.14 C ATOM 365 CD2 LEU A 23 0.260 -2.798 -5.148 1.00 51.10 C ATOM 0 H LEU A 23 2.583 -5.400 -4.365 1.00 24.43 H new ATOM 0 HA LEU A 23 3.071 -2.659 -4.601 1.00 12.44 H new ATOM 0 HB2 LEU A 23 1.249 -4.422 -3.226 1.00 3.11 H new ATOM 0 HB3 LEU A 23 1.794 -3.195 -2.100 1.00 3.11 H new ATOM 0 HG LEU A 23 -0.271 -2.507 -3.106 1.00 62.15 H new ATOM 0 HD11 LEU A 23 0.357 -0.329 -4.072 1.00 63.14 H new ATOM 0 HD12 LEU A 23 1.315 -0.723 -2.626 1.00 63.14 H new ATOM 0 HD13 LEU A 23 2.034 -0.899 -4.245 1.00 63.14 H new ATOM 0 HD21 LEU A 23 -0.476 -2.091 -5.530 1.00 51.10 H new ATOM 0 HD22 LEU A 23 1.153 -2.764 -5.771 1.00 51.10 H new ATOM 0 HD23 LEU A 23 -0.159 -3.804 -5.169 1.00 51.10 H new ATOM 377 N MET A 24 4.495 -4.107 -1.969 1.00 24.23 N ATOM 378 CA MET A 24 5.528 -3.933 -0.940 1.00 12.14 C ATOM 379 C MET A 24 6.903 -3.715 -1.554 1.00 64.54 C ATOM 380 O MET A 24 7.678 -2.918 -1.042 1.00 5.52 O ATOM 381 CB MET A 24 5.598 -5.129 0.012 1.00 23.42 C ATOM 382 CG MET A 24 4.399 -5.255 0.925 1.00 53.42 C ATOM 383 SD MET A 24 4.645 -6.455 2.238 1.00 2.22 S ATOM 384 CE MET A 24 3.112 -6.277 3.135 1.00 5.33 C ATOM 0 H MET A 24 4.108 -5.050 -2.017 1.00 24.23 H new ATOM 0 HA MET A 24 5.240 -3.046 -0.375 1.00 12.14 H new ATOM 0 HB2 MET A 24 5.694 -6.043 -0.574 1.00 23.42 H new ATOM 0 HB3 MET A 24 6.499 -5.045 0.620 1.00 23.42 H new ATOM 0 HG2 MET A 24 4.180 -4.282 1.365 1.00 53.42 H new ATOM 0 HG3 MET A 24 3.528 -5.542 0.336 1.00 53.42 H new ATOM 0 HE1 MET A 24 3.195 -6.776 4.101 1.00 5.33 H new ATOM 0 HE2 MET A 24 2.902 -5.219 3.290 1.00 5.33 H new ATOM 0 HE3 MET A 24 2.301 -6.727 2.563 1.00 5.33 H new ATOM 394 N GLU A 25 7.184 -4.413 -2.655 1.00 62.02 N ATOM 395 CA GLU A 25 8.466 -4.303 -3.356 1.00 74.20 C ATOM 396 C GLU A 25 8.649 -2.919 -3.992 1.00 71.34 C ATOM 397 O GLU A 25 9.733 -2.347 -3.931 1.00 34.53 O ATOM 398 CB GLU A 25 8.575 -5.402 -4.425 1.00 22.21 C ATOM 399 CG GLU A 25 8.573 -6.809 -3.848 1.00 64.12 C ATOM 400 CD GLU A 25 8.609 -7.889 -4.906 1.00 14.24 C ATOM 401 OE1 GLU A 25 9.675 -8.084 -5.524 1.00 2.52 O ATOM 402 OE2 GLU A 25 7.589 -8.572 -5.113 1.00 50.13 O ATOM 0 H GLU A 25 6.532 -5.069 -3.086 1.00 62.02 H new ATOM 0 HA GLU A 25 9.261 -4.433 -2.622 1.00 74.20 H new ATOM 0 HB2 GLU A 25 7.744 -5.303 -5.123 1.00 22.21 H new ATOM 0 HB3 GLU A 25 9.491 -5.253 -4.996 1.00 22.21 H new ATOM 0 HG2 GLU A 25 9.434 -6.926 -3.190 1.00 64.12 H new ATOM 0 HG3 GLU A 25 7.682 -6.941 -3.234 1.00 64.12 H new ATOM 409 N ASN A 26 7.569 -2.380 -4.561 1.00 64.42 N ATOM 410 CA ASN A 26 7.593 -1.060 -5.194 1.00 13.45 C ATOM 411 C ASN A 26 7.585 0.068 -4.176 1.00 43.34 C ATOM 412 O ASN A 26 8.172 1.110 -4.423 1.00 53.41 O ATOM 413 CB ASN A 26 6.413 -0.881 -6.146 1.00 61.22 C ATOM 414 CG ASN A 26 6.698 -1.401 -7.539 1.00 75.30 C ATOM 415 OD1 ASN A 26 7.253 -0.688 -8.374 1.00 41.22 O ATOM 416 ND2 ASN A 26 6.315 -2.632 -7.807 1.00 71.41 N ATOM 0 H ASN A 26 6.660 -2.842 -4.596 1.00 64.42 H new ATOM 0 HA ASN A 26 8.526 -1.011 -5.756 1.00 13.45 H new ATOM 0 HB2 ASN A 26 5.544 -1.399 -5.741 1.00 61.22 H new ATOM 0 HB3 ASN A 26 6.156 0.177 -6.204 1.00 61.22 H new ATOM 0 HD21 ASN A 26 6.476 -3.026 -8.734 1.00 71.41 H new ATOM 0 HD22 ASN A 26 5.858 -3.192 -7.087 1.00 71.41 H new ATOM 423 N ILE A 27 6.918 -0.141 -3.040 1.00 72.33 N ATOM 424 CA ILE A 27 6.875 0.856 -1.971 1.00 1.44 C ATOM 425 C ILE A 27 8.230 0.971 -1.262 1.00 73.51 C ATOM 426 O ILE A 27 8.710 2.075 -1.069 1.00 73.01 O ATOM 427 CB ILE A 27 5.702 0.572 -0.974 1.00 53.22 C ATOM 428 CG1 ILE A 27 4.384 1.053 -1.604 1.00 73.21 C ATOM 429 CG2 ILE A 27 5.910 1.222 0.396 1.00 73.14 C ATOM 430 CD1 ILE A 27 3.132 0.674 -0.841 1.00 21.03 C ATOM 0 H ILE A 27 6.399 -0.995 -2.837 1.00 72.33 H new ATOM 0 HA ILE A 27 6.674 1.827 -2.424 1.00 1.44 H new ATOM 0 HB ILE A 27 5.669 -0.503 -0.797 1.00 53.22 H new ATOM 0 HG12 ILE A 27 4.419 2.138 -1.698 1.00 73.21 H new ATOM 0 HG13 ILE A 27 4.312 0.648 -2.613 1.00 73.21 H new ATOM 0 HG21 ILE A 27 5.064 0.989 1.042 1.00 73.14 H new ATOM 0 HG22 ILE A 27 6.826 0.838 0.845 1.00 73.14 H new ATOM 0 HG23 ILE A 27 5.989 2.303 0.278 1.00 73.14 H new ATOM 0 HD11 ILE A 27 2.257 1.058 -1.365 1.00 21.03 H new ATOM 0 HD12 ILE A 27 3.064 -0.412 -0.769 1.00 21.03 H new ATOM 0 HD13 ILE A 27 3.173 1.102 0.161 1.00 21.03 H new ATOM 442 N ASN A 28 8.861 -0.167 -0.937 1.00 75.40 N ATOM 443 CA ASN A 28 10.168 -0.174 -0.257 1.00 12.35 C ATOM 444 C ASN A 28 11.286 0.364 -1.147 1.00 32.03 C ATOM 445 O ASN A 28 12.208 1.016 -0.656 1.00 41.52 O ATOM 446 CB ASN A 28 10.538 -1.573 0.242 1.00 73.10 C ATOM 447 CG ASN A 28 9.966 -1.881 1.615 1.00 71.44 C ATOM 448 OD1 ASN A 28 10.575 -1.564 2.635 1.00 63.32 O ATOM 449 ND2 ASN A 28 8.807 -2.519 1.657 1.00 0.13 N ATOM 0 H ASN A 28 8.488 -1.096 -1.134 1.00 75.40 H new ATOM 0 HA ASN A 28 10.064 0.491 0.601 1.00 12.35 H new ATOM 0 HB2 ASN A 28 10.178 -2.315 -0.471 1.00 73.10 H new ATOM 0 HB3 ASN A 28 11.624 -1.666 0.277 1.00 73.10 H new ATOM 0 HD21 ASN A 28 8.392 -2.763 2.556 1.00 0.13 H new ATOM 0 HD22 ASN A 28 8.329 -2.766 0.790 1.00 0.13 H new ATOM 456 N ALA A 29 11.185 0.109 -2.450 1.00 73.13 N ATOM 457 CA ALA A 29 12.158 0.613 -3.419 1.00 34.10 C ATOM 458 C ALA A 29 12.000 2.118 -3.642 1.00 63.34 C ATOM 459 O ALA A 29 12.977 2.825 -3.870 1.00 63.10 O ATOM 460 CB ALA A 29 12.024 -0.129 -4.742 1.00 74.22 C ATOM 0 H ALA A 29 10.435 -0.447 -2.861 1.00 73.13 H new ATOM 0 HA ALA A 29 13.153 0.436 -3.010 1.00 34.10 H new ATOM 0 HB1 ALA A 29 12.755 0.258 -5.452 1.00 74.22 H new ATOM 0 HB2 ALA A 29 12.201 -1.193 -4.582 1.00 74.22 H new ATOM 0 HB3 ALA A 29 11.020 0.016 -5.140 1.00 74.22 H new ATOM 466 N ALA A 30 10.767 2.609 -3.528 1.00 72.12 N ATOM 467 CA ALA A 30 10.456 4.008 -3.789 1.00 11.33 C ATOM 468 C ALA A 30 10.161 4.801 -2.513 1.00 43.51 C ATOM 469 O ALA A 30 9.531 5.844 -2.591 1.00 34.01 O ATOM 470 CB ALA A 30 9.293 4.119 -4.764 1.00 31.41 C ATOM 0 H ALA A 30 9.960 2.048 -3.253 1.00 72.12 H new ATOM 0 HA ALA A 30 11.347 4.451 -4.235 1.00 11.33 H new ATOM 0 HB1 ALA A 30 9.072 5.170 -4.949 1.00 31.41 H new ATOM 0 HB2 ALA A 30 9.558 3.633 -5.703 1.00 31.41 H new ATOM 0 HB3 ALA A 30 8.414 3.633 -4.339 1.00 31.41 H new ATOM 476 N LEU A 31 10.604 4.308 -1.345 1.00 64.44 N ATOM 477 CA LEU A 31 10.459 5.048 -0.070 1.00 34.41 C ATOM 478 C LEU A 31 11.086 6.470 -0.110 1.00 45.00 C ATOM 479 O LEU A 31 10.427 7.420 0.312 1.00 71.54 O ATOM 480 CB LEU A 31 11.033 4.260 1.122 1.00 23.12 C ATOM 481 CG LEU A 31 10.259 3.012 1.566 1.00 22.14 C ATOM 482 CD1 LEU A 31 11.009 2.298 2.678 1.00 2.01 C ATOM 483 CD2 LEU A 31 8.854 3.371 2.033 1.00 4.54 C ATOM 0 H LEU A 31 11.065 3.403 -1.252 1.00 64.44 H new ATOM 0 HA LEU A 31 9.384 5.167 0.068 1.00 34.41 H new ATOM 0 HB2 LEU A 31 12.049 3.957 0.871 1.00 23.12 H new ATOM 0 HB3 LEU A 31 11.103 4.937 1.974 1.00 23.12 H new ATOM 0 HG LEU A 31 10.172 2.347 0.707 1.00 22.14 H new ATOM 0 HD11 LEU A 31 10.450 1.414 2.985 1.00 2.01 H new ATOM 0 HD12 LEU A 31 11.993 1.998 2.319 1.00 2.01 H new ATOM 0 HD13 LEU A 31 11.122 2.969 3.529 1.00 2.01 H new ATOM 0 HD21 LEU A 31 8.331 2.466 2.341 1.00 4.54 H new ATOM 0 HD22 LEU A 31 8.916 4.059 2.876 1.00 4.54 H new ATOM 0 HD23 LEU A 31 8.309 3.845 1.217 1.00 4.54 H new ATOM 495 N PRO A 32 12.356 6.676 -0.605 1.00 5.01 N ATOM 496 CA PRO A 32 12.900 8.036 -0.766 1.00 44.42 C ATOM 497 C PRO A 32 12.484 8.734 -2.079 1.00 71.40 C ATOM 498 O PRO A 32 12.918 9.854 -2.350 1.00 41.22 O ATOM 499 CB PRO A 32 14.411 7.809 -0.726 1.00 72.13 C ATOM 500 CG PRO A 32 14.616 6.444 -1.280 1.00 51.12 C ATOM 501 CD PRO A 32 13.379 5.654 -0.962 1.00 34.24 C ATOM 0 HA PRO A 32 12.522 8.705 0.007 1.00 44.42 H new ATOM 0 HB2 PRO A 32 14.937 8.557 -1.319 1.00 72.13 H new ATOM 0 HB3 PRO A 32 14.793 7.882 0.292 1.00 72.13 H new ATOM 0 HG2 PRO A 32 14.782 6.485 -2.357 1.00 51.12 H new ATOM 0 HG3 PRO A 32 15.497 5.977 -0.839 1.00 51.12 H new ATOM 0 HD2 PRO A 32 13.060 5.057 -1.817 1.00 34.24 H new ATOM 0 HD3 PRO A 32 13.552 4.963 -0.137 1.00 34.24 H new ATOM 509 N PHE A 33 11.637 8.082 -2.876 1.00 11.52 N ATOM 510 CA PHE A 33 11.201 8.631 -4.159 1.00 3.23 C ATOM 511 C PHE A 33 9.782 9.187 -4.056 1.00 71.34 C ATOM 512 O PHE A 33 9.425 10.137 -4.758 1.00 32.33 O ATOM 513 CB PHE A 33 11.302 7.566 -5.255 1.00 3.53 C ATOM 514 CG PHE A 33 12.718 7.128 -5.518 1.00 14.22 C ATOM 515 CD1 PHE A 33 13.613 7.976 -6.148 1.00 53.34 C ATOM 516 CD2 PHE A 33 13.159 5.879 -5.115 1.00 51.33 C ATOM 517 CE1 PHE A 33 14.917 7.584 -6.376 1.00 73.03 C ATOM 518 CE2 PHE A 33 14.463 5.483 -5.338 1.00 1.33 C ATOM 519 CZ PHE A 33 15.342 6.335 -5.967 1.00 41.14 C ATOM 0 H PHE A 33 11.238 7.170 -2.654 1.00 11.52 H new ATOM 0 HA PHE A 33 11.861 9.456 -4.427 1.00 3.23 H new ATOM 0 HB2 PHE A 33 10.706 6.699 -4.968 1.00 3.53 H new ATOM 0 HB3 PHE A 33 10.871 7.958 -6.176 1.00 3.53 H new ATOM 0 HD1 PHE A 33 13.287 8.956 -6.465 1.00 53.34 H new ATOM 0 HD2 PHE A 33 12.475 5.206 -4.620 1.00 51.33 H new ATOM 0 HE1 PHE A 33 15.604 8.253 -6.873 1.00 73.03 H new ATOM 0 HE2 PHE A 33 14.793 4.505 -5.019 1.00 1.33 H new ATOM 0 HZ PHE A 33 16.363 6.027 -6.141 1.00 41.14 H new ATOM 529 N MET A 34 8.984 8.597 -3.164 1.00 2.03 N ATOM 530 CA MET A 34 7.683 9.153 -2.795 1.00 11.33 C ATOM 531 C MET A 34 7.892 10.250 -1.746 1.00 21.31 C ATOM 532 O MET A 34 9.001 10.408 -1.225 1.00 60.11 O ATOM 533 CB MET A 34 6.737 8.053 -2.255 1.00 13.34 C ATOM 534 CG MET A 34 7.153 7.453 -0.910 1.00 3.35 C ATOM 535 SD MET A 34 6.009 6.204 -0.286 1.00 14.21 S ATOM 536 CE MET A 34 6.332 4.830 -1.386 1.00 2.12 C ATOM 0 H MET A 34 9.219 7.729 -2.682 1.00 2.03 H new ATOM 0 HA MET A 34 7.212 9.578 -3.681 1.00 11.33 H new ATOM 0 HB2 MET A 34 5.735 8.471 -2.156 1.00 13.34 H new ATOM 0 HB3 MET A 34 6.677 7.252 -2.991 1.00 13.34 H new ATOM 0 HG2 MET A 34 8.143 7.008 -1.012 1.00 3.35 H new ATOM 0 HG3 MET A 34 7.238 8.254 -0.176 1.00 3.35 H new ATOM 0 HE1 MET A 34 5.387 4.396 -1.714 1.00 2.12 H new ATOM 0 HE2 MET A 34 6.890 5.182 -2.254 1.00 2.12 H new ATOM 0 HE3 MET A 34 6.916 4.073 -0.862 1.00 2.12 H new ATOM 546 N ASP A 35 6.832 10.992 -1.441 1.00 35.11 N ATOM 547 CA ASP A 35 6.882 12.057 -0.430 1.00 34.22 C ATOM 548 C ASP A 35 7.075 11.457 0.974 1.00 0.24 C ATOM 549 O ASP A 35 6.724 10.306 1.192 1.00 43.14 O ATOM 550 CB ASP A 35 5.585 12.880 -0.500 1.00 51.32 C ATOM 551 CG ASP A 35 5.622 14.113 0.372 1.00 31.14 C ATOM 552 OD1 ASP A 35 6.365 15.058 0.040 1.00 13.14 O ATOM 553 OD2 ASP A 35 4.941 14.130 1.411 1.00 64.52 O ATOM 0 H ASP A 35 5.919 10.878 -1.880 1.00 35.11 H new ATOM 0 HA ASP A 35 7.731 12.711 -0.632 1.00 34.22 H new ATOM 0 HB2 ASP A 35 5.405 13.177 -1.533 1.00 51.32 H new ATOM 0 HB3 ASP A 35 4.746 12.253 -0.198 1.00 51.32 H new ATOM 558 N GLU A 36 7.638 12.230 1.917 1.00 35.32 N ATOM 559 CA GLU A 36 7.920 11.732 3.273 1.00 1.52 C ATOM 560 C GLU A 36 6.626 11.453 4.067 1.00 23.41 C ATOM 561 O GLU A 36 6.575 10.513 4.861 1.00 5.23 O ATOM 562 CB GLU A 36 8.814 12.727 4.027 1.00 14.22 C ATOM 563 CG GLU A 36 9.298 12.230 5.383 1.00 61.55 C ATOM 564 CD GLU A 36 10.140 13.243 6.126 1.00 73.03 C ATOM 565 OE1 GLU A 36 9.564 14.137 6.774 1.00 12.11 O ATOM 566 OE2 GLU A 36 11.382 13.157 6.051 1.00 22.31 O ATOM 0 H GLU A 36 7.907 13.202 1.765 1.00 35.32 H new ATOM 0 HA GLU A 36 8.447 10.783 3.174 1.00 1.52 H new ATOM 0 HB2 GLU A 36 9.680 12.961 3.408 1.00 14.22 H new ATOM 0 HB3 GLU A 36 8.264 13.657 4.169 1.00 14.22 H new ATOM 0 HG2 GLU A 36 8.435 11.967 5.995 1.00 61.55 H new ATOM 0 HG3 GLU A 36 9.879 11.319 5.242 1.00 61.55 H new ATOM 573 N ASP A 37 5.575 12.244 3.811 1.00 22.24 N ATOM 574 CA ASP A 37 4.260 12.015 4.426 1.00 54.41 C ATOM 575 C ASP A 37 3.597 10.769 3.854 1.00 43.33 C ATOM 576 O ASP A 37 2.925 10.018 4.567 1.00 13.11 O ATOM 577 CB ASP A 37 3.331 13.204 4.207 1.00 34.21 C ATOM 578 CG ASP A 37 3.362 14.187 5.351 1.00 11.32 C ATOM 579 OD1 ASP A 37 2.859 13.842 6.434 1.00 65.44 O ATOM 580 OD2 ASP A 37 3.870 15.310 5.171 1.00 24.42 O ATOM 0 H ASP A 37 5.610 13.047 3.183 1.00 22.24 H new ATOM 0 HA ASP A 37 4.431 11.881 5.494 1.00 54.41 H new ATOM 0 HB2 ASP A 37 3.613 13.715 3.287 1.00 34.21 H new ATOM 0 HB3 ASP A 37 2.312 12.843 4.071 1.00 34.21 H new ATOM 585 N MET A 38 3.818 10.560 2.561 1.00 72.03 N ATOM 586 CA MET A 38 3.305 9.401 1.852 1.00 34.01 C ATOM 587 C MET A 38 4.068 8.131 2.255 1.00 43.22 C ATOM 588 O MET A 38 3.528 7.042 2.191 1.00 30.52 O ATOM 589 CB MET A 38 3.401 9.632 0.342 1.00 52.51 C ATOM 590 CG MET A 38 2.346 8.883 -0.451 1.00 53.50 C ATOM 591 SD MET A 38 0.677 9.368 0.024 1.00 1.44 S ATOM 592 CE MET A 38 -0.300 8.321 -1.047 1.00 14.42 C ATOM 0 H MET A 38 4.361 11.195 1.975 1.00 72.03 H new ATOM 0 HA MET A 38 2.258 9.261 2.122 1.00 34.01 H new ATOM 0 HB2 MET A 38 3.308 10.699 0.139 1.00 52.51 H new ATOM 0 HB3 MET A 38 4.389 9.326 -0.003 1.00 52.51 H new ATOM 0 HG2 MET A 38 2.490 9.072 -1.515 1.00 53.50 H new ATOM 0 HG3 MET A 38 2.470 7.811 -0.298 1.00 53.50 H new ATOM 0 HE1 MET A 38 -1.255 8.102 -0.569 1.00 14.42 H new ATOM 0 HE2 MET A 38 -0.477 8.832 -1.993 1.00 14.42 H new ATOM 0 HE3 MET A 38 0.235 7.390 -1.232 1.00 14.42 H new ATOM 602 N ARG A 39 5.325 8.312 2.674 1.00 14.24 N ATOM 603 CA ARG A 39 6.203 7.234 3.137 1.00 73.43 C ATOM 604 C ARG A 39 5.789 6.734 4.521 1.00 40.15 C ATOM 605 O ARG A 39 5.822 5.528 4.785 1.00 1.01 O ATOM 606 CB ARG A 39 7.650 7.737 3.177 1.00 30.34 C ATOM 607 CG ARG A 39 8.677 6.683 3.564 1.00 60.10 C ATOM 608 CD ARG A 39 10.008 7.304 3.940 1.00 54.43 C ATOM 609 NE ARG A 39 9.935 8.047 5.203 1.00 5.20 N ATOM 610 CZ ARG A 39 10.919 8.795 5.710 1.00 22.55 C ATOM 611 NH1 ARG A 39 12.064 8.940 5.056 1.00 24.13 N ATOM 612 NH2 ARG A 39 10.749 9.397 6.876 1.00 43.50 N ATOM 0 H ARG A 39 5.768 9.230 2.701 1.00 14.24 H new ATOM 0 HA ARG A 39 6.119 6.400 2.440 1.00 73.43 H new ATOM 0 HB2 ARG A 39 7.910 8.135 2.196 1.00 30.34 H new ATOM 0 HB3 ARG A 39 7.714 8.564 3.884 1.00 30.34 H new ATOM 0 HG2 ARG A 39 8.299 6.098 4.403 1.00 60.10 H new ATOM 0 HG3 ARG A 39 8.820 5.993 2.733 1.00 60.10 H new ATOM 0 HD2 ARG A 39 10.762 6.521 4.024 1.00 54.43 H new ATOM 0 HD3 ARG A 39 10.332 7.974 3.144 1.00 54.43 H new ATOM 0 HE ARG A 39 9.067 7.988 5.735 1.00 5.20 H new ATOM 0 HH11 ARG A 39 12.200 8.478 4.157 1.00 24.13 H new ATOM 0 HH12 ARG A 39 12.809 9.513 5.452 1.00 24.13 H new ATOM 0 HH21 ARG A 39 9.870 9.289 7.383 1.00 43.50 H new ATOM 0 HH22 ARG A 39 11.497 9.969 7.268 1.00 43.50 H new ATOM 626 N GLU A 40 5.392 7.664 5.397 1.00 41.23 N ATOM 627 CA GLU A 40 4.898 7.314 6.730 1.00 4.24 C ATOM 628 C GLU A 40 3.573 6.574 6.648 1.00 21.41 C ATOM 629 O GLU A 40 3.326 5.650 7.419 1.00 62.31 O ATOM 630 CB GLU A 40 4.748 8.559 7.618 1.00 52.34 C ATOM 631 CG GLU A 40 6.057 9.280 7.893 1.00 33.31 C ATOM 632 CD GLU A 40 7.161 8.338 8.334 1.00 22.20 C ATOM 633 OE1 GLU A 40 7.097 7.805 9.460 1.00 20.51 O ATOM 634 OE2 GLU A 40 8.086 8.105 7.533 1.00 20.23 O ATOM 0 H GLU A 40 5.404 8.666 5.205 1.00 41.23 H new ATOM 0 HA GLU A 40 5.639 6.655 7.183 1.00 4.24 H new ATOM 0 HB2 GLU A 40 4.056 9.253 7.141 1.00 52.34 H new ATOM 0 HB3 GLU A 40 4.300 8.265 8.567 1.00 52.34 H new ATOM 0 HG2 GLU A 40 6.373 9.808 6.993 1.00 33.31 H new ATOM 0 HG3 GLU A 40 5.897 10.033 8.665 1.00 33.31 H new ATOM 641 N LEU A 41 2.756 6.963 5.674 1.00 62.20 N ATOM 642 CA LEU A 41 1.510 6.275 5.376 1.00 4.35 C ATOM 643 C LEU A 41 1.781 4.898 4.772 1.00 24.13 C ATOM 644 O LEU A 41 1.117 3.937 5.124 1.00 65.44 O ATOM 645 CB LEU A 41 0.674 7.101 4.395 1.00 45.35 C ATOM 646 CG LEU A 41 -0.672 6.488 4.010 1.00 43.42 C ATOM 647 CD1 LEU A 41 -1.689 6.661 5.129 1.00 43.13 C ATOM 648 CD2 LEU A 41 -1.173 7.090 2.711 1.00 20.34 C ATOM 0 H LEU A 41 2.941 7.764 5.071 1.00 62.20 H new ATOM 0 HA LEU A 41 0.962 6.150 6.310 1.00 4.35 H new ATOM 0 HB2 LEU A 41 0.496 8.084 4.832 1.00 45.35 H new ATOM 0 HB3 LEU A 41 1.257 7.257 3.487 1.00 45.35 H new ATOM 0 HG LEU A 41 -0.534 5.418 3.856 1.00 43.42 H new ATOM 0 HD11 LEU A 41 -2.638 6.216 4.830 1.00 43.13 H new ATOM 0 HD12 LEU A 41 -1.325 6.168 6.031 1.00 43.13 H new ATOM 0 HD13 LEU A 41 -1.833 7.723 5.329 1.00 43.13 H new ATOM 0 HD21 LEU A 41 -2.132 6.644 2.449 1.00 20.34 H new ATOM 0 HD22 LEU A 41 -1.294 8.166 2.832 1.00 20.34 H new ATOM 0 HD23 LEU A 41 -0.453 6.893 1.917 1.00 20.34 H new ATOM 660 N ALA A 42 2.788 4.826 3.891 1.00 11.41 N ATOM 661 CA ALA A 42 3.139 3.616 3.142 1.00 13.30 C ATOM 662 C ALA A 42 3.489 2.434 4.031 1.00 62.10 C ATOM 663 O ALA A 42 3.000 1.340 3.807 1.00 55.23 O ATOM 664 CB ALA A 42 4.294 3.900 2.201 1.00 60.45 C ATOM 0 H ALA A 42 3.390 5.621 3.677 1.00 11.41 H new ATOM 0 HA ALA A 42 2.248 3.338 2.579 1.00 13.30 H new ATOM 0 HB1 ALA A 42 4.546 2.994 1.650 1.00 60.45 H new ATOM 0 HB2 ALA A 42 4.007 4.683 1.499 1.00 60.45 H new ATOM 0 HB3 ALA A 42 5.160 4.227 2.776 1.00 60.45 H new ATOM 670 N LYS A 43 4.303 2.681 5.056 1.00 21.33 N ATOM 671 CA LYS A 43 4.721 1.643 6.002 1.00 74.25 C ATOM 672 C LYS A 43 3.549 1.143 6.854 1.00 74.32 C ATOM 673 O LYS A 43 3.519 -0.019 7.255 1.00 2.53 O ATOM 674 CB LYS A 43 5.832 2.177 6.903 1.00 53.32 C ATOM 675 CG LYS A 43 7.107 2.539 6.151 1.00 32.15 C ATOM 676 CD LYS A 43 8.124 3.218 7.056 1.00 54.44 C ATOM 677 CE LYS A 43 7.646 4.584 7.529 1.00 1.33 C ATOM 678 NZ LYS A 43 8.633 5.248 8.418 1.00 24.42 N ATOM 0 H LYS A 43 4.691 3.603 5.255 1.00 21.33 H new ATOM 0 HA LYS A 43 5.093 0.797 5.424 1.00 74.25 H new ATOM 0 HB2 LYS A 43 5.468 3.059 7.430 1.00 53.32 H new ATOM 0 HB3 LYS A 43 6.067 1.428 7.659 1.00 53.32 H new ATOM 0 HG2 LYS A 43 7.546 1.637 5.724 1.00 32.15 H new ATOM 0 HG3 LYS A 43 6.863 3.199 5.319 1.00 32.15 H new ATOM 0 HD2 LYS A 43 8.320 2.584 7.920 1.00 54.44 H new ATOM 0 HD3 LYS A 43 9.067 3.329 6.521 1.00 54.44 H new ATOM 0 HE2 LYS A 43 7.454 5.219 6.664 1.00 1.33 H new ATOM 0 HE3 LYS A 43 6.700 4.472 8.059 1.00 1.33 H new ATOM 0 HZ1 LYS A 43 8.293 5.214 9.400 1.00 24.42 H new ATOM 0 HZ2 LYS A 43 9.547 4.756 8.351 1.00 24.42 H new ATOM 0 HZ3 LYS A 43 8.751 6.239 8.127 1.00 24.42 H new ATOM 692 N ARG A 44 2.571 2.016 7.084 1.00 21.33 N ATOM 693 CA ARG A 44 1.379 1.665 7.850 1.00 45.31 C ATOM 694 C ARG A 44 0.383 0.876 7.006 1.00 24.52 C ATOM 695 O ARG A 44 -0.285 -0.012 7.522 1.00 33.43 O ATOM 696 CB ARG A 44 0.712 2.917 8.412 1.00 10.13 C ATOM 697 CG ARG A 44 1.612 3.703 9.340 1.00 10.34 C ATOM 698 CD ARG A 44 0.869 4.835 10.009 1.00 44.41 C ATOM 699 NE ARG A 44 -0.076 4.349 11.015 1.00 41.12 N ATOM 700 CZ ARG A 44 -0.993 5.109 11.615 1.00 70.11 C ATOM 701 NH1 ARG A 44 -1.147 6.384 11.278 1.00 32.22 N ATOM 702 NH2 ARG A 44 -1.758 4.592 12.560 1.00 31.14 N ATOM 0 H ARG A 44 2.582 2.979 6.748 1.00 21.33 H new ATOM 0 HA ARG A 44 1.698 1.031 8.677 1.00 45.31 H new ATOM 0 HB2 ARG A 44 0.402 3.558 7.587 1.00 10.13 H new ATOM 0 HB3 ARG A 44 -0.192 2.630 8.949 1.00 10.13 H new ATOM 0 HG2 ARG A 44 2.023 3.038 10.099 1.00 10.34 H new ATOM 0 HG3 ARG A 44 2.455 4.103 8.777 1.00 10.34 H new ATOM 0 HD2 ARG A 44 1.584 5.511 10.479 1.00 44.41 H new ATOM 0 HD3 ARG A 44 0.332 5.412 9.256 1.00 44.41 H new ATOM 0 HE ARG A 44 -0.030 3.364 11.275 1.00 41.12 H new ATOM 0 HH11 ARG A 44 -0.560 6.794 10.552 1.00 32.22 H new ATOM 0 HH12 ARG A 44 -1.852 6.953 11.745 1.00 32.22 H new ATOM 0 HH21 ARG A 44 -1.646 3.614 12.829 1.00 31.14 H new ATOM 0 HH22 ARG A 44 -2.460 5.170 13.021 1.00 31.14 H new ATOM 716 N THR A 45 0.315 1.184 5.705 1.00 63.12 N ATOM 717 CA THR A 45 -0.525 0.450 4.761 1.00 2.12 C ATOM 718 C THR A 45 0.090 -0.926 4.451 1.00 14.34 C ATOM 719 O THR A 45 -0.625 -1.871 4.136 1.00 51.24 O ATOM 720 CB THR A 45 -0.736 1.260 3.454 1.00 75.21 C ATOM 721 OG1 THR A 45 -1.128 2.597 3.781 1.00 72.32 O ATOM 722 CG2 THR A 45 -1.815 0.642 2.568 1.00 63.24 C ATOM 0 H THR A 45 0.841 1.948 5.281 1.00 63.12 H new ATOM 0 HA THR A 45 -1.500 0.299 5.223 1.00 2.12 H new ATOM 0 HB THR A 45 0.207 1.252 2.907 1.00 75.21 H new ATOM 0 HG1 THR A 45 -0.372 3.069 4.188 1.00 72.32 H new ATOM 0 HG21 THR A 45 -1.930 1.240 1.664 1.00 63.24 H new ATOM 0 HG22 THR A 45 -1.526 -0.373 2.297 1.00 63.24 H new ATOM 0 HG23 THR A 45 -2.760 0.617 3.110 1.00 63.24 H new ATOM 730 N LEU A 46 1.419 -1.035 4.564 1.00 4.01 N ATOM 731 CA LEU A 46 2.099 -2.329 4.461 1.00 1.50 C ATOM 732 C LEU A 46 1.778 -3.224 5.656 1.00 12.43 C ATOM 733 O LEU A 46 1.724 -4.437 5.516 1.00 35.41 O ATOM 734 CB LEU A 46 3.617 -2.170 4.347 1.00 3.14 C ATOM 735 CG LEU A 46 4.139 -1.416 3.122 1.00 74.20 C ATOM 736 CD1 LEU A 46 5.642 -1.548 3.046 1.00 15.01 C ATOM 737 CD2 LEU A 46 3.497 -1.904 1.833 1.00 75.45 C ATOM 0 H LEU A 46 2.042 -0.244 4.726 1.00 4.01 H new ATOM 0 HA LEU A 46 1.727 -2.798 3.550 1.00 1.50 H new ATOM 0 HB2 LEU A 46 3.973 -1.656 5.240 1.00 3.14 H new ATOM 0 HB3 LEU A 46 4.064 -3.164 4.351 1.00 3.14 H new ATOM 0 HG LEU A 46 3.869 -0.366 3.236 1.00 74.20 H new ATOM 0 HD11 LEU A 46 6.011 -1.010 2.173 1.00 15.01 H new ATOM 0 HD12 LEU A 46 6.090 -1.128 3.947 1.00 15.01 H new ATOM 0 HD13 LEU A 46 5.911 -2.601 2.964 1.00 15.01 H new ATOM 0 HD21 LEU A 46 3.898 -1.340 0.991 1.00 75.45 H new ATOM 0 HD22 LEU A 46 3.714 -2.963 1.697 1.00 75.45 H new ATOM 0 HD23 LEU A 46 2.418 -1.759 1.886 1.00 75.45 H new ATOM 749 N ALA A 47 1.536 -2.615 6.822 1.00 51.23 N ATOM 750 CA ALA A 47 1.086 -3.351 8.007 1.00 2.40 C ATOM 751 C ALA A 47 -0.383 -3.774 7.879 1.00 72.43 C ATOM 752 O ALA A 47 -0.834 -4.701 8.552 1.00 33.32 O ATOM 753 CB ALA A 47 1.287 -2.510 9.259 1.00 35.13 C ATOM 0 H ALA A 47 1.645 -1.612 6.970 1.00 51.23 H new ATOM 0 HA ALA A 47 1.688 -4.256 8.087 1.00 2.40 H new ATOM 0 HB1 ALA A 47 0.948 -3.069 10.131 1.00 35.13 H new ATOM 0 HB2 ALA A 47 2.344 -2.270 9.370 1.00 35.13 H new ATOM 0 HB3 ALA A 47 0.712 -1.588 9.174 1.00 35.13 H new ATOM 759 N LYS A 48 -1.111 -3.094 6.991 1.00 63.02 N ATOM 760 CA LYS A 48 -2.503 -3.412 6.703 1.00 50.33 C ATOM 761 C LYS A 48 -2.588 -4.623 5.781 1.00 22.42 C ATOM 762 O LYS A 48 -3.330 -5.565 6.055 1.00 14.42 O ATOM 763 CB LYS A 48 -3.206 -2.227 6.029 1.00 64.53 C ATOM 764 CG LYS A 48 -3.230 -0.938 6.832 1.00 64.35 C ATOM 765 CD LYS A 48 -4.134 -1.012 8.042 1.00 10.12 C ATOM 766 CE LYS A 48 -4.065 0.282 8.837 1.00 75.31 C ATOM 767 NZ LYS A 48 -4.879 0.226 10.076 1.00 34.13 N ATOM 0 H LYS A 48 -0.748 -2.307 6.453 1.00 63.02 H new ATOM 0 HA LYS A 48 -2.997 -3.632 7.650 1.00 50.33 H new ATOM 0 HB2 LYS A 48 -2.716 -2.031 5.075 1.00 64.53 H new ATOM 0 HB3 LYS A 48 -4.233 -2.515 5.807 1.00 64.53 H new ATOM 0 HG2 LYS A 48 -2.217 -0.700 7.156 1.00 64.35 H new ATOM 0 HG3 LYS A 48 -3.559 -0.122 6.189 1.00 64.35 H new ATOM 0 HD2 LYS A 48 -5.161 -1.197 7.726 1.00 10.12 H new ATOM 0 HD3 LYS A 48 -3.839 -1.850 8.673 1.00 10.12 H new ATOM 0 HE2 LYS A 48 -3.027 0.492 9.096 1.00 75.31 H new ATOM 0 HE3 LYS A 48 -4.411 1.107 8.215 1.00 75.31 H new ATOM 0 HZ1 LYS A 48 -4.801 1.130 10.584 1.00 34.13 H new ATOM 0 HZ2 LYS A 48 -5.874 0.052 9.830 1.00 34.13 H new ATOM 0 HZ3 LYS A 48 -4.533 -0.544 10.684 1.00 34.13 H new ATOM 781 N ILE A 49 -1.808 -4.609 4.694 1.00 2.20 N ATOM 782 CA ILE A 49 -1.855 -5.684 3.703 1.00 23.24 C ATOM 783 C ILE A 49 -1.027 -6.904 4.099 1.00 53.22 C ATOM 784 O ILE A 49 -1.179 -7.936 3.477 1.00 3.30 O ATOM 785 CB ILE A 49 -1.432 -5.229 2.273 1.00 13.24 C ATOM 786 CG1 ILE A 49 -0.103 -4.450 2.284 1.00 32.40 C ATOM 787 CG2 ILE A 49 -2.544 -4.418 1.624 1.00 34.13 C ATOM 788 CD1 ILE A 49 0.390 -4.024 0.911 1.00 53.23 C ATOM 0 H ILE A 49 -1.140 -3.868 4.481 1.00 2.20 H new ATOM 0 HA ILE A 49 -2.907 -5.967 3.679 1.00 23.24 H new ATOM 0 HB ILE A 49 -1.265 -6.125 1.676 1.00 13.24 H new ATOM 0 HG12 ILE A 49 -0.222 -3.562 2.905 1.00 32.40 H new ATOM 0 HG13 ILE A 49 0.662 -5.068 2.755 1.00 32.40 H new ATOM 0 HG21 ILE A 49 -2.233 -4.108 0.626 1.00 34.13 H new ATOM 0 HG22 ILE A 49 -3.444 -5.028 1.550 1.00 34.13 H new ATOM 0 HG23 ILE A 49 -2.752 -3.536 2.230 1.00 34.13 H new ATOM 0 HD11 ILE A 49 1.330 -3.482 1.014 1.00 53.23 H new ATOM 0 HD12 ILE A 49 0.546 -4.906 0.290 1.00 53.23 H new ATOM 0 HD13 ILE A 49 -0.352 -3.377 0.443 1.00 53.23 H new ATOM 800 N ALA A 50 -0.157 -6.774 5.118 1.00 24.10 N ATOM 801 CA ALA A 50 0.683 -7.881 5.645 1.00 31.11 C ATOM 802 C ALA A 50 -0.021 -9.260 5.820 1.00 54.13 C ATOM 803 O ALA A 50 0.542 -10.251 5.372 1.00 65.31 O ATOM 804 CB ALA A 50 1.350 -7.455 6.945 1.00 71.53 C ATOM 0 H ALA A 50 -0.011 -5.891 5.608 1.00 24.10 H new ATOM 0 HA ALA A 50 1.422 -8.059 4.864 1.00 31.11 H new ATOM 0 HB1 ALA A 50 1.964 -8.272 7.324 1.00 71.53 H new ATOM 0 HB2 ALA A 50 1.979 -6.584 6.763 1.00 71.53 H new ATOM 0 HB3 ALA A 50 0.586 -7.204 7.681 1.00 71.53 H new ATOM 810 N PRO A 51 -1.236 -9.390 6.451 1.00 63.20 N ATOM 811 CA PRO A 51 -1.929 -10.696 6.538 1.00 40.24 C ATOM 812 C PRO A 51 -2.754 -11.094 5.290 1.00 51.11 C ATOM 813 O PRO A 51 -3.715 -11.855 5.402 1.00 30.40 O ATOM 814 CB PRO A 51 -2.856 -10.500 7.732 1.00 73.22 C ATOM 815 CG PRO A 51 -3.209 -9.056 7.701 1.00 41.52 C ATOM 816 CD PRO A 51 -1.995 -8.342 7.188 1.00 61.43 C ATOM 0 HA PRO A 51 -1.205 -11.506 6.626 1.00 40.24 H new ATOM 0 HB2 PRO A 51 -3.744 -11.127 7.651 1.00 73.22 H new ATOM 0 HB3 PRO A 51 -2.361 -10.767 8.666 1.00 73.22 H new ATOM 0 HG2 PRO A 51 -4.068 -8.879 7.054 1.00 41.52 H new ATOM 0 HG3 PRO A 51 -3.480 -8.700 8.695 1.00 41.52 H new ATOM 0 HD2 PRO A 51 -2.267 -7.514 6.534 1.00 61.43 H new ATOM 0 HD3 PRO A 51 -1.405 -7.923 8.004 1.00 61.43 H new ATOM 824 N LEU A 52 -2.370 -10.609 4.108 1.00 65.00 N ATOM 825 CA LEU A 52 -3.067 -10.973 2.875 1.00 1.42 C ATOM 826 C LEU A 52 -2.303 -12.014 2.080 1.00 61.23 C ATOM 827 O LEU A 52 -1.074 -12.008 2.017 1.00 74.21 O ATOM 828 CB LEU A 52 -3.378 -9.752 2.002 1.00 25.41 C ATOM 829 CG LEU A 52 -4.484 -8.843 2.542 1.00 44.52 C ATOM 830 CD1 LEU A 52 -4.711 -7.668 1.609 1.00 72.10 C ATOM 831 CD2 LEU A 52 -5.774 -9.635 2.724 1.00 54.12 C ATOM 0 H LEU A 52 -1.587 -9.968 3.979 1.00 65.00 H new ATOM 0 HA LEU A 52 -4.017 -11.411 3.181 1.00 1.42 H new ATOM 0 HB2 LEU A 52 -2.468 -9.164 1.887 1.00 25.41 H new ATOM 0 HB3 LEU A 52 -3.663 -10.097 1.008 1.00 25.41 H new ATOM 0 HG LEU A 52 -4.172 -8.455 3.512 1.00 44.52 H new ATOM 0 HD11 LEU A 52 -5.501 -7.033 2.009 1.00 72.10 H new ATOM 0 HD12 LEU A 52 -3.791 -7.091 1.521 1.00 72.10 H new ATOM 0 HD13 LEU A 52 -5.004 -8.036 0.626 1.00 72.10 H new ATOM 0 HD21 LEU A 52 -6.553 -8.977 3.109 1.00 54.12 H new ATOM 0 HD22 LEU A 52 -6.087 -10.046 1.764 1.00 54.12 H new ATOM 0 HD23 LEU A 52 -5.605 -10.449 3.429 1.00 54.12 H new ATOM 843 N THR A 53 -3.075 -12.899 1.469 1.00 2.23 N ATOM 844 CA THR A 53 -2.570 -14.060 0.748 1.00 43.42 C ATOM 845 C THR A 53 -2.589 -13.809 -0.792 1.00 4.03 C ATOM 846 O THR A 53 -2.668 -14.739 -1.597 1.00 70.23 O ATOM 847 CB THR A 53 -3.451 -15.269 1.185 1.00 2.21 C ATOM 848 OG1 THR A 53 -3.517 -15.317 2.616 1.00 42.34 O ATOM 849 CG2 THR A 53 -2.952 -16.608 0.706 1.00 3.31 C ATOM 0 H THR A 53 -4.093 -12.830 1.460 1.00 2.23 H new ATOM 0 HA THR A 53 -1.527 -14.265 0.987 1.00 43.42 H new ATOM 0 HB THR A 53 -4.426 -15.101 0.726 1.00 2.21 H new ATOM 0 HG1 THR A 53 -4.072 -16.076 2.893 1.00 42.34 H new ATOM 0 HG21 THR A 53 -3.624 -17.393 1.055 1.00 3.31 H new ATOM 0 HG22 THR A 53 -2.920 -16.616 -0.383 1.00 3.31 H new ATOM 0 HG23 THR A 53 -1.951 -16.785 1.100 1.00 3.31 H new ATOM 857 N GLU A 54 -2.505 -12.508 -1.166 1.00 4.25 N ATOM 858 CA GLU A 54 -2.360 -12.002 -2.571 1.00 44.30 C ATOM 859 C GLU A 54 -3.677 -12.029 -3.345 1.00 35.14 C ATOM 860 O GLU A 54 -4.068 -11.025 -3.929 1.00 62.41 O ATOM 861 CB GLU A 54 -1.287 -12.739 -3.418 1.00 14.14 C ATOM 862 CG GLU A 54 0.102 -12.769 -2.821 1.00 31.10 C ATOM 863 CD GLU A 54 0.608 -11.401 -2.480 1.00 24.24 C ATOM 864 OE1 GLU A 54 0.389 -10.459 -3.267 1.00 72.22 O ATOM 865 OE2 GLU A 54 1.250 -11.269 -1.434 1.00 74.01 O ATOM 0 H GLU A 54 -2.536 -11.751 -0.483 1.00 4.25 H new ATOM 0 HA GLU A 54 -2.028 -10.974 -2.428 1.00 44.30 H new ATOM 0 HB2 GLU A 54 -1.617 -13.765 -3.579 1.00 14.14 H new ATOM 0 HB3 GLU A 54 -1.233 -12.264 -4.398 1.00 14.14 H new ATOM 0 HG2 GLU A 54 0.095 -13.385 -1.922 1.00 31.10 H new ATOM 0 HG3 GLU A 54 0.787 -13.241 -3.525 1.00 31.10 H new ATOM 872 N ASN A 55 -4.349 -13.184 -3.338 1.00 53.24 N ATOM 873 CA ASN A 55 -5.604 -13.397 -4.058 1.00 42.44 C ATOM 874 C ASN A 55 -6.747 -12.612 -3.411 1.00 33.33 C ATOM 875 O ASN A 55 -7.653 -12.150 -4.099 1.00 52.32 O ATOM 876 CB ASN A 55 -5.917 -14.901 -4.098 1.00 40.41 C ATOM 877 CG ASN A 55 -7.158 -15.247 -4.903 1.00 1.22 C ATOM 878 OD1 ASN A 55 -8.260 -15.343 -4.367 1.00 41.23 O ATOM 879 ND2 ASN A 55 -6.988 -15.439 -6.201 1.00 24.53 N ATOM 0 H ASN A 55 -4.031 -14.006 -2.825 1.00 53.24 H new ATOM 0 HA ASN A 55 -5.498 -13.030 -5.079 1.00 42.44 H new ATOM 0 HB2 ASN A 55 -5.062 -15.430 -4.520 1.00 40.41 H new ATOM 0 HB3 ASN A 55 -6.044 -15.264 -3.078 1.00 40.41 H new ATOM 0 HD21 ASN A 55 -7.786 -15.675 -6.791 1.00 24.53 H new ATOM 0 HD22 ASN A 55 -6.059 -15.351 -6.612 1.00 24.53 H new ATOM 886 N GLU A 56 -6.661 -12.439 -2.093 1.00 13.44 N ATOM 887 CA GLU A 56 -7.603 -11.621 -1.331 1.00 52.34 C ATOM 888 C GLU A 56 -7.462 -10.138 -1.694 1.00 24.22 C ATOM 889 O GLU A 56 -8.451 -9.409 -1.758 1.00 14.32 O ATOM 890 CB GLU A 56 -7.402 -11.802 0.174 1.00 64.21 C ATOM 891 CG GLU A 56 -7.985 -13.088 0.759 1.00 12.12 C ATOM 892 CD GLU A 56 -7.266 -14.357 0.329 1.00 43.32 C ATOM 893 OE1 GLU A 56 -6.060 -14.302 0.035 1.00 72.23 O ATOM 894 OE2 GLU A 56 -7.915 -15.418 0.277 1.00 23.02 O ATOM 0 H GLU A 56 -5.932 -12.865 -1.521 1.00 13.44 H new ATOM 0 HA GLU A 56 -8.607 -11.956 -1.593 1.00 52.34 H new ATOM 0 HB2 GLU A 56 -6.333 -11.777 0.387 1.00 64.21 H new ATOM 0 HB3 GLU A 56 -7.850 -10.952 0.689 1.00 64.21 H new ATOM 0 HG2 GLU A 56 -7.960 -13.022 1.847 1.00 12.12 H new ATOM 0 HG3 GLU A 56 -9.033 -13.162 0.468 1.00 12.12 H new ATOM 901 N TYR A 57 -6.218 -9.719 -1.963 1.00 50.40 N ATOM 902 CA TYR A 57 -5.939 -8.361 -2.427 1.00 20.43 C ATOM 903 C TYR A 57 -6.343 -8.207 -3.899 1.00 34.42 C ATOM 904 O TYR A 57 -6.693 -7.125 -4.317 1.00 45.21 O ATOM 905 CB TYR A 57 -4.450 -7.987 -2.223 1.00 25.42 C ATOM 906 CG TYR A 57 -4.085 -6.583 -2.705 1.00 75.20 C ATOM 907 CD1 TYR A 57 -4.292 -5.463 -1.905 1.00 75.40 C ATOM 908 CD2 TYR A 57 -3.554 -6.386 -3.975 1.00 74.13 C ATOM 909 CE1 TYR A 57 -3.983 -4.197 -2.367 1.00 25.33 C ATOM 910 CE2 TYR A 57 -3.242 -5.130 -4.435 1.00 71.24 C ATOM 911 CZ TYR A 57 -3.457 -4.040 -3.632 1.00 2.34 C ATOM 912 OH TYR A 57 -3.152 -2.790 -4.102 1.00 43.24 O ATOM 0 H TYR A 57 -5.389 -10.306 -1.866 1.00 50.40 H new ATOM 0 HA TYR A 57 -6.534 -7.672 -1.828 1.00 20.43 H new ATOM 0 HB2 TYR A 57 -4.208 -8.070 -1.163 1.00 25.42 H new ATOM 0 HB3 TYR A 57 -3.829 -8.712 -2.749 1.00 25.42 H new ATOM 0 HD1 TYR A 57 -4.699 -5.584 -0.912 1.00 75.40 H new ATOM 0 HD2 TYR A 57 -3.383 -7.240 -4.614 1.00 74.13 H new ATOM 0 HE1 TYR A 57 -4.153 -3.334 -1.740 1.00 25.33 H new ATOM 0 HE2 TYR A 57 -2.829 -5.002 -5.425 1.00 71.24 H new ATOM 0 HH TYR A 57 -2.790 -2.861 -5.010 1.00 43.24 H new ATOM 922 N ALA A 58 -6.328 -9.297 -4.667 1.00 73.11 N ATOM 923 CA ALA A 58 -6.698 -9.249 -6.086 1.00 71.04 C ATOM 924 C ALA A 58 -8.213 -9.073 -6.266 1.00 71.33 C ATOM 925 O ALA A 58 -8.672 -8.609 -7.307 1.00 24.14 O ATOM 926 CB ALA A 58 -6.223 -10.512 -6.796 1.00 52.10 C ATOM 0 H ALA A 58 -6.064 -10.224 -4.333 1.00 73.11 H new ATOM 0 HA ALA A 58 -6.208 -8.383 -6.532 1.00 71.04 H new ATOM 0 HB1 ALA A 58 -6.503 -10.465 -7.848 1.00 52.10 H new ATOM 0 HB2 ALA A 58 -5.139 -10.591 -6.712 1.00 52.10 H new ATOM 0 HB3 ALA A 58 -6.687 -11.384 -6.336 1.00 52.10 H new ATOM 932 N GLU A 59 -8.975 -9.455 -5.238 1.00 20.42 N ATOM 933 CA GLU A 59 -10.425 -9.266 -5.209 1.00 2.43 C ATOM 934 C GLU A 59 -10.801 -7.821 -4.843 1.00 63.32 C ATOM 935 O GLU A 59 -11.821 -7.303 -5.307 1.00 73.53 O ATOM 936 CB GLU A 59 -11.054 -10.243 -4.209 1.00 20.35 C ATOM 937 CG GLU A 59 -10.879 -11.698 -4.606 1.00 0.35 C ATOM 938 CD GLU A 59 -11.345 -12.672 -3.544 1.00 12.50 C ATOM 939 OE1 GLU A 59 -10.548 -13.008 -2.647 1.00 55.12 O ATOM 940 OE2 GLU A 59 -12.506 -13.124 -3.619 1.00 32.01 O ATOM 0 H GLU A 59 -8.602 -9.905 -4.402 1.00 20.42 H new ATOM 0 HA GLU A 59 -10.811 -9.465 -6.209 1.00 2.43 H new ATOM 0 HB2 GLU A 59 -10.609 -10.085 -3.227 1.00 20.35 H new ATOM 0 HB3 GLU A 59 -12.118 -10.024 -4.116 1.00 20.35 H new ATOM 0 HG2 GLU A 59 -11.431 -11.884 -5.527 1.00 0.35 H new ATOM 0 HG3 GLU A 59 -9.827 -11.884 -4.822 1.00 0.35 H new ATOM 947 N LEU A 60 -9.965 -7.175 -4.027 1.00 63.14 N ATOM 948 CA LEU A 60 -10.221 -5.809 -3.562 1.00 50.23 C ATOM 949 C LEU A 60 -9.628 -4.790 -4.535 1.00 54.14 C ATOM 950 O LEU A 60 -10.321 -3.874 -4.986 1.00 34.34 O ATOM 951 CB LEU A 60 -9.625 -5.594 -2.158 1.00 21.53 C ATOM 952 CG LEU A 60 -10.080 -6.588 -1.080 1.00 23.43 C ATOM 953 CD1 LEU A 60 -9.352 -6.317 0.229 1.00 45.05 C ATOM 954 CD2 LEU A 60 -11.585 -6.507 -0.867 1.00 63.15 C ATOM 0 H LEU A 60 -9.098 -7.579 -3.672 1.00 63.14 H new ATOM 0 HA LEU A 60 -11.300 -5.666 -3.514 1.00 50.23 H new ATOM 0 HB2 LEU A 60 -8.539 -5.641 -2.234 1.00 21.53 H new ATOM 0 HB3 LEU A 60 -9.878 -4.587 -1.827 1.00 21.53 H new ATOM 0 HG LEU A 60 -9.835 -7.594 -1.421 1.00 23.43 H new ATOM 0 HD11 LEU A 60 -9.684 -7.029 0.984 1.00 45.05 H new ATOM 0 HD12 LEU A 60 -8.278 -6.424 0.077 1.00 45.05 H new ATOM 0 HD13 LEU A 60 -9.572 -5.303 0.564 1.00 45.05 H new ATOM 0 HD21 LEU A 60 -11.883 -7.221 -0.099 1.00 63.15 H new ATOM 0 HD22 LEU A 60 -11.854 -5.499 -0.550 1.00 63.15 H new ATOM 0 HD23 LEU A 60 -12.098 -6.743 -1.800 1.00 63.15 H new ATOM 966 N ALA A 61 -8.338 -4.998 -4.836 1.00 23.22 N ATOM 967 CA ALA A 61 -7.522 -4.197 -5.756 1.00 51.11 C ATOM 968 C ALA A 61 -7.534 -2.709 -5.383 1.00 73.44 C ATOM 969 O ALA A 61 -7.152 -2.352 -4.265 1.00 30.13 O ATOM 970 CB ALA A 61 -7.927 -4.465 -7.207 1.00 71.55 C ATOM 0 H ALA A 61 -7.811 -5.768 -4.423 1.00 23.22 H new ATOM 0 HA ALA A 61 -6.482 -4.509 -5.658 1.00 51.11 H new ATOM 0 HB1 ALA A 61 -7.311 -3.862 -7.874 1.00 71.55 H new ATOM 0 HB2 ALA A 61 -7.783 -5.521 -7.436 1.00 71.55 H new ATOM 0 HB3 ALA A 61 -8.976 -4.203 -7.346 1.00 71.55 H new ATOM 976 N ILE A 62 -7.967 -1.851 -6.303 1.00 50.15 N ATOM 977 CA ILE A 62 -8.135 -0.443 -5.998 1.00 54.11 C ATOM 978 C ILE A 62 -9.593 -0.228 -5.635 1.00 23.04 C ATOM 979 O ILE A 62 -10.464 -0.181 -6.506 1.00 65.22 O ATOM 980 CB ILE A 62 -7.728 0.485 -7.178 1.00 51.23 C ATOM 981 CG1 ILE A 62 -6.363 0.080 -7.774 1.00 1.24 C ATOM 982 CG2 ILE A 62 -7.690 1.941 -6.720 1.00 20.50 C ATOM 983 CD1 ILE A 62 -5.210 0.053 -6.785 1.00 60.23 C ATOM 0 H ILE A 62 -8.206 -2.110 -7.260 1.00 50.15 H new ATOM 0 HA ILE A 62 -7.475 -0.180 -5.172 1.00 54.11 H new ATOM 0 HB ILE A 62 -8.480 0.375 -7.959 1.00 51.23 H new ATOM 0 HG12 ILE A 62 -6.459 -0.908 -8.223 1.00 1.24 H new ATOM 0 HG13 ILE A 62 -6.115 0.773 -8.578 1.00 1.24 H new ATOM 0 HG21 ILE A 62 -7.404 2.578 -7.557 1.00 20.50 H new ATOM 0 HG22 ILE A 62 -8.676 2.235 -6.361 1.00 20.50 H new ATOM 0 HG23 ILE A 62 -6.963 2.050 -5.915 1.00 20.50 H new ATOM 0 HD11 ILE A 62 -4.296 -0.243 -7.300 1.00 60.23 H new ATOM 0 HD12 ILE A 62 -5.078 1.045 -6.353 1.00 60.23 H new ATOM 0 HD13 ILE A 62 -5.427 -0.663 -5.992 1.00 60.23 H new ATOM 995 N PHE A 63 -9.856 -0.150 -4.341 1.00 51.15 N ATOM 996 CA PHE A 63 -11.219 -0.171 -3.849 1.00 11.31 C ATOM 997 C PHE A 63 -11.801 1.239 -3.702 1.00 14.12 C ATOM 998 O PHE A 63 -13.013 1.411 -3.799 1.00 15.11 O ATOM 999 CB PHE A 63 -11.280 -0.941 -2.526 1.00 72.13 C ATOM 1000 CG PHE A 63 -12.580 -1.664 -2.322 1.00 14.34 C ATOM 1001 CD1 PHE A 63 -12.861 -2.808 -3.051 1.00 3.04 C ATOM 1002 CD2 PHE A 63 -13.516 -1.204 -1.414 1.00 53.34 C ATOM 1003 CE1 PHE A 63 -14.053 -3.479 -2.883 1.00 14.51 C ATOM 1004 CE2 PHE A 63 -14.712 -1.871 -1.239 1.00 3.25 C ATOM 1005 CZ PHE A 63 -14.980 -3.010 -1.975 1.00 75.51 C ATOM 0 H PHE A 63 -9.144 -0.072 -3.615 1.00 51.15 H new ATOM 0 HA PHE A 63 -11.838 -0.684 -4.585 1.00 11.31 H new ATOM 0 HB2 PHE A 63 -10.462 -1.661 -2.494 1.00 72.13 H new ATOM 0 HB3 PHE A 63 -11.125 -0.246 -1.701 1.00 72.13 H new ATOM 0 HD1 PHE A 63 -12.136 -3.179 -3.761 1.00 3.04 H new ATOM 0 HD2 PHE A 63 -13.310 -0.315 -0.837 1.00 53.34 H new ATOM 0 HE1 PHE A 63 -14.261 -4.368 -3.460 1.00 14.51 H new ATOM 0 HE2 PHE A 63 -15.437 -1.503 -0.528 1.00 3.25 H new ATOM 0 HZ PHE A 63 -15.915 -3.533 -1.839 1.00 75.51 H new ATOM 1015 N ALA A 64 -10.943 2.241 -3.497 1.00 1.25 N ATOM 1016 CA ALA A 64 -11.410 3.615 -3.327 1.00 12.13 C ATOM 1017 C ALA A 64 -10.505 4.619 -4.049 1.00 42.20 C ATOM 1018 O ALA A 64 -9.546 5.143 -3.484 1.00 5.23 O ATOM 1019 CB ALA A 64 -11.537 3.958 -1.846 1.00 34.05 C ATOM 0 H ALA A 64 -9.931 2.127 -3.445 1.00 1.25 H new ATOM 0 HA ALA A 64 -12.397 3.687 -3.784 1.00 12.13 H new ATOM 0 HB1 ALA A 64 -11.886 4.985 -1.739 1.00 34.05 H new ATOM 0 HB2 ALA A 64 -12.251 3.281 -1.376 1.00 34.05 H new ATOM 0 HB3 ALA A 64 -10.565 3.853 -1.364 1.00 34.05 H new ATOM 1025 N ALA A 65 -10.804 4.865 -5.316 1.00 11.54 N ATOM 1026 CA ALA A 65 -10.092 5.876 -6.091 1.00 42.04 C ATOM 1027 C ALA A 65 -11.070 6.912 -6.647 1.00 71.44 C ATOM 1028 O ALA A 65 -10.745 7.685 -7.552 1.00 74.24 O ATOM 1029 CB ALA A 65 -9.297 5.220 -7.208 1.00 1.11 C ATOM 0 H ALA A 65 -11.537 4.378 -5.832 1.00 11.54 H new ATOM 0 HA ALA A 65 -9.393 6.393 -5.434 1.00 42.04 H new ATOM 0 HB1 ALA A 65 -8.771 5.986 -7.778 1.00 1.11 H new ATOM 0 HB2 ALA A 65 -8.574 4.525 -6.781 1.00 1.11 H new ATOM 0 HB3 ALA A 65 -9.975 4.678 -7.868 1.00 1.11 H new