USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 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= -1.13 USER MOD Set 1.2: A 34 MET CE :methyl -140:sc= -0.312 (180deg=-0.972) USER MOD Set 2.1: A 20 LYS NZ :NH3+ 163:sc= 0.471 (180deg=0.34) USER MOD Set 2.2: A 24 MET CE :methyl -157:sc= 0 (180deg=-0.396) USER MOD Set 3.1: A 10 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Set 3.2: A 38 MET CE :methyl 160:sc= 0 (180deg=-0.666) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0316 USER MOD Single : A 9 THR OG1 : rot 77:sc= 0.631 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 26 ASN : amide:sc= -0.938 X(o=-0.94,f=-1.1) USER MOD Single : A 28 ASN : amide:sc= 0.645 K(o=0.64,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0145) USER MOD Single : A 45 THR OG1 : rot 66:sc= 0.81 USER MOD Single : A 48 LYS NZ :NH3+ -127:sc= -3.58! (180deg=-4.23!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0656 USER MOD Single : A 55 ASN : amide:sc= -0.419 X(o=-0.42,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.851 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -10.190 0.567 4.885 1.00 73.51 N ATOM 64 CA LEU A 4 -8.971 1.331 4.699 1.00 55.15 C ATOM 65 C LEU A 4 -9.285 2.775 4.392 1.00 12.04 C ATOM 66 O LEU A 4 -10.427 3.116 4.069 1.00 21.50 O ATOM 67 CB LEU A 4 -8.147 0.730 3.565 1.00 12.35 C ATOM 68 CG LEU A 4 -7.620 -0.670 3.836 1.00 22.43 C ATOM 69 CD1 LEU A 4 -6.966 -1.232 2.588 1.00 13.04 C ATOM 70 CD2 LEU A 4 -6.639 -0.629 4.996 1.00 45.24 C ATOM 0 HA LEU A 4 -8.397 1.290 5.624 1.00 55.15 H new ATOM 0 HB2 LEU A 4 -8.759 0.705 2.663 1.00 12.35 H new ATOM 0 HB3 LEU A 4 -7.303 1.388 3.359 1.00 12.35 H new ATOM 0 HG LEU A 4 -8.448 -1.325 4.106 1.00 22.43 H new ATOM 0 HD11 LEU A 4 -6.592 -2.235 2.793 1.00 13.04 H new ATOM 0 HD12 LEU A 4 -7.698 -1.276 1.782 1.00 13.04 H new ATOM 0 HD13 LEU A 4 -6.137 -0.590 2.291 1.00 13.04 H new ATOM 0 HD21 LEU A 4 -6.262 -1.633 5.189 1.00 45.24 H new ATOM 0 HD22 LEU A 4 -5.807 0.029 4.746 1.00 45.24 H new ATOM 0 HD23 LEU A 4 -7.144 -0.253 5.886 1.00 45.24 H new ATOM 82 N THR A 5 -8.270 3.620 4.496 1.00 4.04 N ATOM 83 CA THR A 5 -8.422 5.026 4.186 1.00 25.44 C ATOM 84 C THR A 5 -8.330 5.241 2.673 1.00 30.03 C ATOM 85 O THR A 5 -7.708 4.438 1.972 1.00 34.12 O ATOM 86 CB THR A 5 -7.339 5.860 4.903 1.00 2.25 C ATOM 87 OG1 THR A 5 -6.776 5.112 5.991 1.00 35.25 O ATOM 88 CG2 THR A 5 -7.932 7.146 5.452 1.00 3.15 C ATOM 0 H THR A 5 -7.332 3.352 4.794 1.00 4.04 H new ATOM 0 HA THR A 5 -9.401 5.354 4.536 1.00 25.44 H new ATOM 0 HB THR A 5 -6.562 6.098 4.176 1.00 2.25 H new ATOM 0 HG1 THR A 5 -6.089 5.650 6.437 1.00 35.25 H new ATOM 0 HG21 THR A 5 -7.153 7.720 5.954 1.00 3.15 H new ATOM 0 HG22 THR A 5 -8.346 7.734 4.633 1.00 3.15 H new ATOM 0 HG23 THR A 5 -8.723 6.907 6.163 1.00 3.15 H new ATOM 96 N ILE A 6 -8.969 6.305 2.169 1.00 55.22 N ATOM 97 CA ILE A 6 -8.906 6.665 0.737 1.00 31.13 C ATOM 98 C ILE A 6 -7.461 6.973 0.313 1.00 30.41 C ATOM 99 O ILE A 6 -7.059 6.650 -0.795 1.00 74.32 O ATOM 100 CB ILE A 6 -9.814 7.891 0.409 1.00 5.51 C ATOM 101 CG1 ILE A 6 -11.240 7.708 0.968 1.00 42.25 C ATOM 102 CG2 ILE A 6 -9.877 8.158 -1.098 1.00 24.22 C ATOM 103 CD1 ILE A 6 -12.014 6.535 0.398 1.00 60.21 C ATOM 0 H ILE A 6 -9.539 6.937 2.731 1.00 55.22 H new ATOM 0 HA ILE A 6 -9.272 5.804 0.177 1.00 31.13 H new ATOM 0 HB ILE A 6 -9.360 8.754 0.895 1.00 5.51 H new ATOM 0 HG12 ILE A 6 -11.176 7.589 2.050 1.00 42.25 H new ATOM 0 HG13 ILE A 6 -11.806 8.621 0.781 1.00 42.25 H new ATOM 0 HG21 ILE A 6 -10.518 9.019 -1.289 1.00 24.22 H new ATOM 0 HG22 ILE A 6 -8.874 8.362 -1.474 1.00 24.22 H new ATOM 0 HG23 ILE A 6 -10.283 7.283 -1.606 1.00 24.22 H new ATOM 0 HD11 ILE A 6 -13.002 6.494 0.856 1.00 60.21 H new ATOM 0 HD12 ILE A 6 -12.118 6.657 -0.680 1.00 60.21 H new ATOM 0 HD13 ILE A 6 -11.479 5.609 0.608 1.00 60.21 H new ATOM 115 N GLU A 7 -6.688 7.556 1.232 1.00 53.23 N ATOM 116 CA GLU A 7 -5.280 7.868 1.005 1.00 74.41 C ATOM 117 C GLU A 7 -4.444 6.595 0.848 1.00 60.33 C ATOM 118 O GLU A 7 -3.558 6.554 0.007 1.00 13.05 O ATOM 119 CB GLU A 7 -4.708 8.707 2.157 1.00 34.44 C ATOM 120 CG GLU A 7 -5.373 10.066 2.368 1.00 40.12 C ATOM 121 CD GLU A 7 -6.609 10.010 3.247 1.00 22.23 C ATOM 122 OE1 GLU A 7 -6.460 10.022 4.478 1.00 11.32 O ATOM 123 OE2 GLU A 7 -7.732 9.943 2.711 1.00 50.44 O ATOM 0 H GLU A 7 -7.025 7.825 2.157 1.00 53.23 H new ATOM 0 HA GLU A 7 -5.227 8.442 0.080 1.00 74.41 H new ATOM 0 HB2 GLU A 7 -4.792 8.133 3.080 1.00 34.44 H new ATOM 0 HB3 GLU A 7 -3.645 8.865 1.976 1.00 34.44 H new ATOM 0 HG2 GLU A 7 -4.650 10.749 2.815 1.00 40.12 H new ATOM 0 HG3 GLU A 7 -5.646 10.482 1.398 1.00 40.12 H new ATOM 130 N GLU A 8 -4.751 5.550 1.636 1.00 4.14 N ATOM 131 CA GLU A 8 -4.030 4.278 1.544 1.00 72.44 C ATOM 132 C GLU A 8 -4.361 3.548 0.254 1.00 32.04 C ATOM 133 O GLU A 8 -3.494 2.922 -0.329 1.00 61.42 O ATOM 134 CB GLU A 8 -4.360 3.353 2.708 1.00 53.20 C ATOM 135 CG GLU A 8 -3.793 3.775 4.041 1.00 43.42 C ATOM 136 CD GLU A 8 -3.884 2.657 5.050 1.00 33.33 C ATOM 137 OE1 GLU A 8 -5.008 2.332 5.463 1.00 12.24 O ATOM 138 OE2 GLU A 8 -2.837 2.066 5.392 1.00 1.21 O ATOM 0 H GLU A 8 -5.490 5.565 2.339 1.00 4.14 H new ATOM 0 HA GLU A 8 -2.970 4.529 1.570 1.00 72.44 H new ATOM 0 HB2 GLU A 8 -5.444 3.280 2.798 1.00 53.20 H new ATOM 0 HB3 GLU A 8 -3.992 2.354 2.474 1.00 53.20 H new ATOM 0 HG2 GLU A 8 -2.752 4.074 3.918 1.00 43.42 H new ATOM 0 HG3 GLU A 8 -4.334 4.647 4.410 1.00 43.42 H new ATOM 145 N THR A 9 -5.622 3.627 -0.170 1.00 14.24 N ATOM 146 CA THR A 9 -6.080 2.972 -1.392 1.00 44.30 C ATOM 147 C THR A 9 -5.592 3.725 -2.652 1.00 64.32 C ATOM 148 O THR A 9 -5.381 3.123 -3.709 1.00 35.33 O ATOM 149 CB THR A 9 -7.615 2.834 -1.381 1.00 1.41 C ATOM 150 OG1 THR A 9 -8.051 2.388 -0.088 1.00 44.41 O ATOM 151 CG2 THR A 9 -8.083 1.826 -2.410 1.00 30.35 C ATOM 0 H THR A 9 -6.350 4.144 0.322 1.00 14.24 H new ATOM 0 HA THR A 9 -5.647 1.972 -1.427 1.00 44.30 H new ATOM 0 HB THR A 9 -8.037 3.811 -1.617 1.00 1.41 H new ATOM 0 HG1 THR A 9 -8.021 3.137 0.544 1.00 44.41 H new ATOM 0 HG21 THR A 9 -9.170 1.751 -2.378 1.00 30.35 H new ATOM 0 HG22 THR A 9 -7.771 2.148 -3.403 1.00 30.35 H new ATOM 0 HG23 THR A 9 -7.646 0.852 -2.190 1.00 30.35 H new ATOM 159 N ASN A 10 -5.414 5.042 -2.527 1.00 41.53 N ATOM 160 CA ASN A 10 -4.798 5.855 -3.585 1.00 54.33 C ATOM 161 C ASN A 10 -3.301 5.550 -3.690 1.00 4.34 C ATOM 162 O ASN A 10 -2.757 5.510 -4.784 1.00 14.32 O ATOM 163 CB ASN A 10 -5.041 7.357 -3.335 1.00 43.45 C ATOM 164 CG ASN A 10 -4.397 8.253 -4.389 1.00 12.23 C ATOM 165 OD1 ASN A 10 -3.295 8.763 -4.197 1.00 13.44 O ATOM 166 ND2 ASN A 10 -5.065 8.429 -5.521 1.00 25.33 N ATOM 0 H ASN A 10 -5.688 5.573 -1.700 1.00 41.53 H new ATOM 0 HA ASN A 10 -5.266 5.596 -4.535 1.00 54.33 H new ATOM 0 HB2 ASN A 10 -6.114 7.546 -3.313 1.00 43.45 H new ATOM 0 HB3 ASN A 10 -4.650 7.623 -2.353 1.00 43.45 H new ATOM 0 HD21 ASN A 10 -4.666 9.002 -6.265 1.00 25.33 H new ATOM 0 HD22 ASN A 10 -5.978 7.991 -5.648 1.00 25.33 H new ATOM 173 N LEU A 11 -2.673 5.294 -2.542 1.00 42.45 N ATOM 174 CA LEU A 11 -1.272 4.874 -2.461 1.00 2.53 C ATOM 175 C LEU A 11 -1.079 3.484 -3.091 1.00 41.23 C ATOM 176 O LEU A 11 -0.045 3.211 -3.709 1.00 33.43 O ATOM 177 CB LEU A 11 -0.854 4.853 -0.991 1.00 13.21 C ATOM 178 CG LEU A 11 0.603 4.511 -0.705 1.00 15.22 C ATOM 179 CD1 LEU A 11 1.526 5.626 -1.155 1.00 4.02 C ATOM 180 CD2 LEU A 11 0.780 4.245 0.767 1.00 3.45 C ATOM 0 H LEU A 11 -3.127 5.373 -1.632 1.00 42.45 H new ATOM 0 HA LEU A 11 -0.650 5.577 -3.015 1.00 2.53 H new ATOM 0 HB2 LEU A 11 -1.065 5.832 -0.562 1.00 13.21 H new ATOM 0 HB3 LEU A 11 -1.483 4.133 -0.467 1.00 13.21 H new ATOM 0 HG LEU A 11 0.866 3.615 -1.268 1.00 15.22 H new ATOM 0 HD11 LEU A 11 2.559 5.353 -0.938 1.00 4.02 H new ATOM 0 HD12 LEU A 11 1.410 5.784 -2.227 1.00 4.02 H new ATOM 0 HD13 LEU A 11 1.274 6.544 -0.624 1.00 4.02 H new ATOM 0 HD21 LEU A 11 1.823 4.001 0.970 1.00 3.45 H new ATOM 0 HD22 LEU A 11 0.499 5.133 1.334 1.00 3.45 H new ATOM 0 HD23 LEU A 11 0.147 3.409 1.064 1.00 3.45 H new ATOM 192 N LEU A 12 -2.105 2.631 -2.936 1.00 62.11 N ATOM 193 CA LEU A 12 -2.173 1.327 -3.600 1.00 3.03 C ATOM 194 C LEU A 12 -2.198 1.491 -5.116 1.00 21.43 C ATOM 195 O LEU A 12 -1.552 0.743 -5.817 1.00 41.20 O ATOM 196 CB LEU A 12 -3.421 0.539 -3.165 1.00 12.31 C ATOM 197 CG LEU A 12 -3.500 0.135 -1.688 1.00 13.32 C ATOM 198 CD1 LEU A 12 -4.854 -0.481 -1.378 1.00 54.44 C ATOM 199 CD2 LEU A 12 -2.392 -0.835 -1.325 1.00 3.43 C ATOM 0 H LEU A 12 -2.911 2.831 -2.344 1.00 62.11 H new ATOM 0 HA LEU A 12 -1.282 0.773 -3.305 1.00 3.03 H new ATOM 0 HB2 LEU A 12 -4.301 1.137 -3.402 1.00 12.31 H new ATOM 0 HB3 LEU A 12 -3.479 -0.366 -3.769 1.00 12.31 H new ATOM 0 HG LEU A 12 -3.374 1.036 -1.088 1.00 13.32 H new ATOM 0 HD11 LEU A 12 -4.893 -0.762 -0.326 1.00 54.44 H new ATOM 0 HD12 LEU A 12 -5.640 0.243 -1.590 1.00 54.44 H new ATOM 0 HD13 LEU A 12 -5.001 -1.367 -1.996 1.00 54.44 H new ATOM 0 HD21 LEU A 12 -2.474 -1.103 -0.272 1.00 3.43 H new ATOM 0 HD22 LEU A 12 -2.480 -1.733 -1.936 1.00 3.43 H new ATOM 0 HD23 LEU A 12 -1.425 -0.367 -1.506 1.00 3.43 H new ATOM 211 N SER A 13 -2.936 2.498 -5.599 1.00 33.45 N ATOM 212 CA SER A 13 -3.062 2.781 -7.030 1.00 33.15 C ATOM 213 C SER A 13 -1.760 3.338 -7.631 1.00 1.31 C ATOM 214 O SER A 13 -1.470 3.093 -8.806 1.00 34.41 O ATOM 215 CB SER A 13 -4.217 3.766 -7.267 1.00 1.11 C ATOM 216 OG SER A 13 -4.479 3.933 -8.649 1.00 33.54 O ATOM 0 H SER A 13 -3.463 3.139 -5.006 1.00 33.45 H new ATOM 0 HA SER A 13 -3.272 1.838 -7.534 1.00 33.15 H new ATOM 0 HB2 SER A 13 -5.115 3.404 -6.766 1.00 1.11 H new ATOM 0 HB3 SER A 13 -3.972 4.731 -6.823 1.00 1.11 H new ATOM 0 HG SER A 13 -5.219 4.564 -8.768 1.00 33.54 H new ATOM 222 N ILE A 14 -0.978 4.079 -6.823 1.00 50.22 N ATOM 223 CA ILE A 14 0.287 4.667 -7.280 1.00 1.43 C ATOM 224 C ILE A 14 1.333 3.573 -7.538 1.00 34.33 C ATOM 225 O ILE A 14 1.991 3.559 -8.581 1.00 61.00 O ATOM 226 CB ILE A 14 0.853 5.703 -6.261 1.00 75.12 C ATOM 227 CG1 ILE A 14 -0.168 6.819 -6.017 1.00 44.12 C ATOM 228 CG2 ILE A 14 2.166 6.310 -6.765 1.00 74.12 C ATOM 229 CD1 ILE A 14 0.198 7.756 -4.888 1.00 40.35 C ATOM 0 H ILE A 14 -1.204 4.283 -5.849 1.00 50.22 H new ATOM 0 HA ILE A 14 0.074 5.192 -8.211 1.00 1.43 H new ATOM 0 HB ILE A 14 1.049 5.180 -5.325 1.00 75.12 H new ATOM 0 HG12 ILE A 14 -0.282 7.399 -6.933 1.00 44.12 H new ATOM 0 HG13 ILE A 14 -1.137 6.369 -5.801 1.00 44.12 H new ATOM 0 HG21 ILE A 14 2.538 7.029 -6.035 1.00 74.12 H new ATOM 0 HG22 ILE A 14 2.903 5.519 -6.904 1.00 74.12 H new ATOM 0 HG23 ILE A 14 1.992 6.815 -7.715 1.00 74.12 H new ATOM 0 HD11 ILE A 14 -0.576 8.516 -4.781 1.00 40.35 H new ATOM 0 HD12 ILE A 14 0.283 7.191 -3.960 1.00 40.35 H new ATOM 0 HD13 ILE A 14 1.151 8.237 -5.109 1.00 40.35 H new ATOM 241 N TYR A 15 1.437 2.626 -6.604 1.00 65.01 N ATOM 242 CA TYR A 15 2.499 1.624 -6.642 1.00 72.33 C ATOM 243 C TYR A 15 1.974 0.233 -7.015 1.00 53.24 C ATOM 244 O TYR A 15 2.624 -0.775 -6.726 1.00 0.42 O ATOM 245 CB TYR A 15 3.236 1.592 -5.292 1.00 64.32 C ATOM 246 CG TYR A 15 3.940 2.894 -4.965 1.00 62.54 C ATOM 247 CD1 TYR A 15 5.133 3.237 -5.591 1.00 34.41 C ATOM 248 CD2 TYR A 15 3.394 3.792 -4.060 1.00 52.42 C ATOM 249 CE1 TYR A 15 5.759 4.438 -5.321 1.00 61.10 C ATOM 250 CE2 TYR A 15 4.011 4.996 -3.794 1.00 75.23 C ATOM 251 CZ TYR A 15 5.193 5.313 -4.425 1.00 62.04 C ATOM 252 OH TYR A 15 5.800 6.519 -4.173 1.00 43.23 O ATOM 0 H TYR A 15 0.799 2.533 -5.814 1.00 65.01 H new ATOM 0 HA TYR A 15 3.200 1.912 -7.426 1.00 72.33 H new ATOM 0 HB2 TYR A 15 2.522 1.364 -4.501 1.00 64.32 H new ATOM 0 HB3 TYR A 15 3.967 0.784 -5.304 1.00 64.32 H new ATOM 0 HD1 TYR A 15 5.577 2.554 -6.300 1.00 34.41 H new ATOM 0 HD2 TYR A 15 2.471 3.544 -3.556 1.00 52.42 H new ATOM 0 HE1 TYR A 15 6.688 4.688 -5.811 1.00 61.10 H new ATOM 0 HE2 TYR A 15 3.569 5.688 -3.093 1.00 75.23 H new ATOM 0 HH TYR A 15 5.170 7.113 -3.715 1.00 43.23 H new ATOM 262 N ASN A 16 0.828 0.185 -7.703 1.00 13.41 N ATOM 263 CA ASN A 16 0.258 -1.085 -8.156 1.00 41.51 C ATOM 264 C ASN A 16 0.919 -1.525 -9.449 1.00 22.42 C ATOM 265 O ASN A 16 0.803 -0.854 -10.482 1.00 52.31 O ATOM 266 CB ASN A 16 -1.260 -0.990 -8.366 1.00 54.15 C ATOM 267 CG ASN A 16 -1.917 -2.350 -8.570 1.00 65.21 C ATOM 268 OD1 ASN A 16 -1.463 -3.369 -8.045 1.00 53.52 O ATOM 269 ND2 ASN A 16 -2.991 -2.372 -9.335 1.00 60.50 N ATOM 0 H ASN A 16 0.281 1.007 -7.957 1.00 13.41 H new ATOM 0 HA ASN A 16 0.446 -1.821 -7.374 1.00 41.51 H new ATOM 0 HB2 ASN A 16 -1.711 -0.500 -7.503 1.00 54.15 H new ATOM 0 HB3 ASN A 16 -1.463 -0.360 -9.232 1.00 54.15 H new ATOM 0 HD21 ASN A 16 -3.475 -3.253 -9.509 1.00 60.50 H new ATOM 0 HD22 ASN A 16 -3.338 -1.508 -9.753 1.00 60.50 H new ATOM 276 N GLU A 17 1.634 -2.630 -9.373 1.00 35.43 N ATOM 277 CA GLU A 17 2.269 -3.206 -10.538 1.00 34.11 C ATOM 278 C GLU A 17 1.585 -4.524 -10.893 1.00 24.32 C ATOM 279 O GLU A 17 0.787 -4.582 -11.827 1.00 73.50 O ATOM 280 CB GLU A 17 3.756 -3.407 -10.260 1.00 31.03 C ATOM 281 CG GLU A 17 4.589 -3.642 -11.500 1.00 62.44 C ATOM 282 CD GLU A 17 6.007 -4.028 -11.169 1.00 2.21 C ATOM 283 OE1 GLU A 17 6.790 -3.148 -10.769 1.00 33.53 O ATOM 284 OE2 GLU A 17 6.348 -5.221 -11.319 1.00 24.32 O ATOM 0 H GLU A 17 1.789 -3.149 -8.509 1.00 35.43 H new ATOM 0 HA GLU A 17 2.170 -2.533 -11.390 1.00 34.11 H new ATOM 0 HB2 GLU A 17 4.139 -2.530 -9.739 1.00 31.03 H new ATOM 0 HB3 GLU A 17 3.878 -4.256 -9.587 1.00 31.03 H new ATOM 0 HG2 GLU A 17 4.131 -4.429 -12.100 1.00 62.44 H new ATOM 0 HG3 GLU A 17 4.593 -2.738 -12.109 1.00 62.44 H new ATOM 291 N GLY A 18 1.882 -5.569 -10.130 1.00 75.43 N ATOM 292 CA GLY A 18 1.201 -6.830 -10.292 1.00 22.12 C ATOM 293 C GLY A 18 0.589 -7.284 -8.990 1.00 12.44 C ATOM 294 O GLY A 18 0.976 -8.321 -8.442 1.00 34.33 O ATOM 0 H GLY A 18 2.590 -5.560 -9.396 1.00 75.43 H new ATOM 0 HA2 GLY A 18 0.423 -6.733 -11.049 1.00 22.12 H new ATOM 0 HA3 GLY A 18 1.903 -7.583 -10.650 1.00 22.12 H new ATOM 298 N GLY A 19 -0.336 -6.480 -8.475 1.00 62.15 N ATOM 299 CA GLY A 19 -1.005 -6.801 -7.229 1.00 71.35 C ATOM 300 C GLY A 19 -0.247 -6.291 -6.020 1.00 15.34 C ATOM 301 O GLY A 19 0.468 -5.294 -6.105 1.00 61.43 O ATOM 0 H GLY A 19 -0.636 -5.604 -8.904 1.00 62.15 H new ATOM 0 HA2 GLY A 19 -2.006 -6.370 -7.235 1.00 71.35 H new ATOM 0 HA3 GLY A 19 -1.124 -7.882 -7.151 1.00 71.35 H new ATOM 305 N LYS A 20 -0.369 -7.011 -4.902 1.00 4.22 N ATOM 306 CA LYS A 20 0.244 -6.602 -3.632 1.00 64.52 C ATOM 307 C LYS A 20 1.730 -6.926 -3.592 1.00 61.51 C ATOM 308 O LYS A 20 2.448 -6.446 -2.719 1.00 74.14 O ATOM 309 CB LYS A 20 -0.475 -7.267 -2.453 1.00 53.41 C ATOM 310 CG LYS A 20 -0.437 -8.789 -2.461 1.00 53.02 C ATOM 311 CD LYS A 20 0.509 -9.352 -1.407 1.00 22.24 C ATOM 312 CE LYS A 20 -0.063 -9.216 -0.009 1.00 52.31 C ATOM 313 NZ LYS A 20 0.771 -9.925 0.990 1.00 23.44 N ATOM 0 H LYS A 20 -0.890 -7.886 -4.849 1.00 4.22 H new ATOM 0 HA LYS A 20 0.139 -5.520 -3.551 1.00 64.52 H new ATOM 0 HB2 LYS A 20 -0.028 -6.911 -1.525 1.00 53.41 H new ATOM 0 HB3 LYS A 20 -1.516 -6.943 -2.450 1.00 53.41 H new ATOM 0 HG2 LYS A 20 -1.441 -9.176 -2.288 1.00 53.02 H new ATOM 0 HG3 LYS A 20 -0.127 -9.137 -3.446 1.00 53.02 H new ATOM 0 HD2 LYS A 20 0.706 -10.403 -1.619 1.00 22.24 H new ATOM 0 HD3 LYS A 20 1.465 -8.831 -1.461 1.00 22.24 H new ATOM 0 HE2 LYS A 20 -0.132 -8.161 0.256 1.00 52.31 H new ATOM 0 HE3 LYS A 20 -1.076 -9.617 0.011 1.00 52.31 H new ATOM 0 HZ1 LYS A 20 0.533 -9.586 1.944 1.00 23.44 H new ATOM 0 HZ2 LYS A 20 0.590 -10.947 0.931 1.00 23.44 H new ATOM 0 HZ3 LYS A 20 1.776 -9.740 0.797 1.00 23.44 H new ATOM 327 N ARG A 21 2.164 -7.776 -4.516 1.00 45.01 N ATOM 328 CA ARG A 21 3.577 -8.046 -4.704 1.00 12.33 C ATOM 329 C ARG A 21 4.251 -6.806 -5.257 1.00 54.33 C ATOM 330 O ARG A 21 5.279 -6.386 -4.752 1.00 45.02 O ATOM 331 CB ARG A 21 3.791 -9.240 -5.637 1.00 61.43 C ATOM 332 CG ARG A 21 4.755 -10.263 -5.061 1.00 12.30 C ATOM 333 CD ARG A 21 4.165 -10.931 -3.829 1.00 13.55 C ATOM 334 NE ARG A 21 5.162 -11.677 -3.062 1.00 34.30 N ATOM 335 CZ ARG A 21 5.020 -12.943 -2.657 1.00 30.00 C ATOM 336 NH1 ARG A 21 3.956 -13.656 -3.021 1.00 35.33 N ATOM 337 NH2 ARG A 21 5.963 -13.502 -1.911 1.00 31.22 N ATOM 0 H ARG A 21 1.550 -8.290 -5.148 1.00 45.01 H new ATOM 0 HA ARG A 21 4.021 -8.301 -3.742 1.00 12.33 H new ATOM 0 HB2 ARG A 21 2.832 -9.720 -5.834 1.00 61.43 H new ATOM 0 HB3 ARG A 21 4.172 -8.885 -6.594 1.00 61.43 H new ATOM 0 HG2 ARG A 21 4.984 -11.017 -5.814 1.00 12.30 H new ATOM 0 HG3 ARG A 21 5.695 -9.777 -4.801 1.00 12.30 H new ATOM 0 HD2 ARG A 21 3.714 -10.172 -3.190 1.00 13.55 H new ATOM 0 HD3 ARG A 21 3.366 -11.607 -4.134 1.00 13.55 H new ATOM 0 HE ARG A 21 6.028 -11.197 -2.819 1.00 34.30 H new ATOM 0 HH11 ARG A 21 3.240 -13.237 -3.614 1.00 35.33 H new ATOM 0 HH12 ARG A 21 3.857 -14.621 -2.707 1.00 35.33 H new ATOM 0 HH21 ARG A 21 6.791 -12.966 -1.649 1.00 31.22 H new ATOM 0 HH22 ARG A 21 5.861 -14.468 -1.599 1.00 31.22 H new ATOM 351 N GLY A 22 3.618 -6.209 -6.270 1.00 60.22 N ATOM 352 CA GLY A 22 4.044 -4.923 -6.798 1.00 30.34 C ATOM 353 C GLY A 22 3.974 -3.803 -5.775 1.00 72.35 C ATOM 354 O GLY A 22 4.824 -2.933 -5.769 1.00 51.05 O ATOM 0 H GLY A 22 2.803 -6.604 -6.740 1.00 60.22 H new ATOM 0 HA2 GLY A 22 5.067 -5.009 -7.164 1.00 30.34 H new ATOM 0 HA3 GLY A 22 3.420 -4.664 -7.654 1.00 30.34 H new ATOM 358 N LEU A 23 2.971 -3.843 -4.898 1.00 24.41 N ATOM 359 CA LEU A 23 2.832 -2.857 -3.820 1.00 22.44 C ATOM 360 C LEU A 23 3.987 -2.924 -2.830 1.00 51.33 C ATOM 361 O LEU A 23 4.551 -1.899 -2.481 1.00 43.03 O ATOM 362 CB LEU A 23 1.515 -3.049 -3.065 1.00 60.52 C ATOM 363 CG LEU A 23 0.392 -2.067 -3.422 1.00 2.20 C ATOM 364 CD1 LEU A 23 0.858 -0.626 -3.260 1.00 72.14 C ATOM 365 CD2 LEU A 23 -0.115 -2.306 -4.829 1.00 44.01 C ATOM 0 H LEU A 23 2.237 -4.551 -4.912 1.00 24.41 H new ATOM 0 HA LEU A 23 2.841 -1.877 -4.297 1.00 22.44 H new ATOM 0 HB2 LEU A 23 1.158 -4.062 -3.248 1.00 60.52 H new ATOM 0 HB3 LEU A 23 1.716 -2.970 -1.997 1.00 60.52 H new ATOM 0 HG LEU A 23 -0.432 -2.241 -2.730 1.00 2.20 H new ATOM 0 HD11 LEU A 23 0.044 0.051 -3.519 1.00 72.14 H new ATOM 0 HD12 LEU A 23 1.157 -0.454 -2.226 1.00 72.14 H new ATOM 0 HD13 LEU A 23 1.707 -0.442 -3.919 1.00 72.14 H new ATOM 0 HD21 LEU A 23 -0.910 -1.596 -5.055 1.00 44.01 H new ATOM 0 HD22 LEU A 23 0.702 -2.173 -5.538 1.00 44.01 H new ATOM 0 HD23 LEU A 23 -0.502 -3.322 -4.909 1.00 44.01 H new ATOM 377 N MET A 24 4.339 -4.132 -2.401 1.00 4.25 N ATOM 378 CA MET A 24 5.409 -4.332 -1.429 1.00 74.42 C ATOM 379 C MET A 24 6.773 -3.976 -2.003 1.00 4.32 C ATOM 380 O MET A 24 7.564 -3.315 -1.336 1.00 71.23 O ATOM 381 CB MET A 24 5.415 -5.768 -0.902 1.00 10.23 C ATOM 382 CG MET A 24 4.330 -6.036 0.121 1.00 11.00 C ATOM 383 SD MET A 24 4.342 -7.726 0.740 1.00 42.42 S ATOM 384 CE MET A 24 3.194 -7.567 2.104 1.00 13.41 C ATOM 0 H MET A 24 3.894 -4.995 -2.715 1.00 4.25 H new ATOM 0 HA MET A 24 5.210 -3.656 -0.597 1.00 74.42 H new ATOM 0 HB2 MET A 24 5.293 -6.455 -1.739 1.00 10.23 H new ATOM 0 HB3 MET A 24 6.386 -5.979 -0.455 1.00 10.23 H new ATOM 0 HG2 MET A 24 4.451 -5.348 0.958 1.00 11.00 H new ATOM 0 HG3 MET A 24 3.358 -5.826 -0.326 1.00 11.00 H new ATOM 0 HE1 MET A 24 3.379 -8.359 2.829 1.00 13.41 H new ATOM 0 HE2 MET A 24 3.330 -6.597 2.583 1.00 13.41 H new ATOM 0 HE3 MET A 24 2.173 -7.647 1.731 1.00 13.41 H new ATOM 394 N GLU A 25 7.025 -4.378 -3.247 1.00 33.24 N ATOM 395 CA GLU A 25 8.310 -4.122 -3.887 1.00 2.22 C ATOM 396 C GLU A 25 8.511 -2.641 -4.215 1.00 71.21 C ATOM 397 O GLU A 25 9.575 -2.098 -3.947 1.00 54.13 O ATOM 398 CB GLU A 25 8.458 -4.957 -5.159 1.00 42.21 C ATOM 399 CG GLU A 25 8.410 -6.463 -4.934 1.00 22.21 C ATOM 400 CD GLU A 25 9.431 -6.951 -3.933 1.00 5.14 C ATOM 401 OE1 GLU A 25 10.616 -7.074 -4.299 1.00 34.21 O ATOM 402 OE2 GLU A 25 9.054 -7.204 -2.772 1.00 34.44 O ATOM 0 H GLU A 25 6.356 -4.882 -3.830 1.00 33.24 H new ATOM 0 HA GLU A 25 9.079 -4.412 -3.171 1.00 2.22 H new ATOM 0 HB2 GLU A 25 7.665 -4.681 -5.854 1.00 42.21 H new ATOM 0 HB3 GLU A 25 9.404 -4.704 -5.637 1.00 42.21 H new ATOM 0 HG2 GLU A 25 7.413 -6.740 -4.591 1.00 22.21 H new ATOM 0 HG3 GLU A 25 8.572 -6.971 -5.885 1.00 22.21 H new ATOM 409 N ASN A 26 7.478 -1.986 -4.758 1.00 41.35 N ATOM 410 CA ASN A 26 7.590 -0.590 -5.200 1.00 60.54 C ATOM 411 C ASN A 26 7.612 0.389 -4.035 1.00 3.51 C ATOM 412 O ASN A 26 8.250 1.432 -4.131 1.00 71.41 O ATOM 413 CB ASN A 26 6.472 -0.208 -6.177 1.00 54.31 C ATOM 414 CG ASN A 26 6.613 -0.870 -7.532 1.00 74.25 C ATOM 415 OD1 ASN A 26 7.715 -1.188 -7.967 1.00 11.14 O ATOM 416 ND2 ASN A 26 5.498 -1.075 -8.212 1.00 2.33 N ATOM 0 H ASN A 26 6.556 -2.399 -4.902 1.00 41.35 H new ATOM 0 HA ASN A 26 8.546 -0.520 -5.719 1.00 60.54 H new ATOM 0 HB2 ASN A 26 5.510 -0.482 -5.744 1.00 54.31 H new ATOM 0 HB3 ASN A 26 6.466 0.874 -6.307 1.00 54.31 H new ATOM 0 HD21 ASN A 26 5.535 -1.512 -9.133 1.00 2.33 H new ATOM 0 HD22 ASN A 26 4.600 -0.796 -7.816 1.00 2.33 H new ATOM 423 N ILE A 27 6.931 0.057 -2.937 1.00 65.43 N ATOM 424 CA ILE A 27 6.960 0.902 -1.744 1.00 53.04 C ATOM 425 C ILE A 27 8.317 0.801 -1.034 1.00 54.11 C ATOM 426 O ILE A 27 8.908 1.827 -0.730 1.00 43.54 O ATOM 427 CB ILE A 27 5.775 0.595 -0.777 1.00 24.11 C ATOM 428 CG1 ILE A 27 4.476 1.181 -1.359 1.00 42.44 C ATOM 429 CG2 ILE A 27 6.030 1.146 0.626 1.00 62.15 C ATOM 430 CD1 ILE A 27 3.219 0.862 -0.568 1.00 4.54 C ATOM 0 H ILE A 27 6.358 -0.782 -2.850 1.00 65.43 H new ATOM 0 HA ILE A 27 6.832 1.934 -2.071 1.00 53.04 H new ATOM 0 HB ILE A 27 5.680 -0.487 -0.684 1.00 24.11 H new ATOM 0 HG12 ILE A 27 4.581 2.264 -1.425 1.00 42.44 H new ATOM 0 HG13 ILE A 27 4.351 0.810 -2.376 1.00 42.44 H new ATOM 0 HG21 ILE A 27 5.182 0.911 1.269 1.00 62.15 H new ATOM 0 HG22 ILE A 27 6.932 0.693 1.036 1.00 62.15 H new ATOM 0 HG23 ILE A 27 6.158 2.227 0.575 1.00 62.15 H new ATOM 0 HD11 ILE A 27 2.357 1.317 -1.056 1.00 4.54 H new ATOM 0 HD12 ILE A 27 3.082 -0.218 -0.523 1.00 4.54 H new ATOM 0 HD13 ILE A 27 3.315 1.258 0.443 1.00 4.54 H new ATOM 442 N ASN A 28 8.835 -0.427 -0.836 1.00 21.11 N ATOM 443 CA ASN A 28 10.127 -0.616 -0.144 1.00 3.14 C ATOM 444 C ASN A 28 11.314 -0.092 -0.956 1.00 11.04 C ATOM 445 O ASN A 28 12.342 0.267 -0.387 1.00 43.44 O ATOM 446 CB ASN A 28 10.389 -2.080 0.229 1.00 15.45 C ATOM 447 CG ASN A 28 9.702 -2.510 1.512 1.00 64.02 C ATOM 448 OD1 ASN A 28 10.189 -2.244 2.609 1.00 72.50 O ATOM 449 ND2 ASN A 28 8.602 -3.228 1.389 1.00 52.30 N ATOM 0 H ASN A 28 8.387 -1.292 -1.140 1.00 21.11 H new ATOM 0 HA ASN A 28 10.040 -0.029 0.771 1.00 3.14 H new ATOM 0 HB2 ASN A 28 10.052 -2.720 -0.586 1.00 15.45 H new ATOM 0 HB3 ASN A 28 11.463 -2.234 0.332 1.00 15.45 H new ATOM 0 HD21 ASN A 28 8.128 -3.581 2.220 1.00 52.30 H new ATOM 0 HD22 ASN A 28 8.226 -3.430 0.463 1.00 52.30 H new ATOM 456 N ALA A 29 11.163 -0.037 -2.279 1.00 14.52 N ATOM 457 CA ALA A 29 12.201 0.504 -3.151 1.00 60.45 C ATOM 458 C ALA A 29 12.158 2.031 -3.191 1.00 31.53 C ATOM 459 O ALA A 29 13.178 2.676 -3.416 1.00 63.45 O ATOM 460 CB ALA A 29 12.064 -0.061 -4.554 1.00 61.22 C ATOM 0 H ALA A 29 10.330 -0.362 -2.770 1.00 14.52 H new ATOM 0 HA ALA A 29 13.166 0.206 -2.741 1.00 60.45 H new ATOM 0 HB1 ALA A 29 12.846 0.353 -5.191 1.00 61.22 H new ATOM 0 HB2 ALA A 29 12.160 -1.146 -4.520 1.00 61.22 H new ATOM 0 HB3 ALA A 29 11.088 0.204 -4.959 1.00 61.22 H new ATOM 466 N ALA A 30 10.984 2.606 -2.944 1.00 73.11 N ATOM 467 CA ALA A 30 10.815 4.047 -3.020 1.00 14.10 C ATOM 468 C ALA A 30 10.791 4.711 -1.644 1.00 13.51 C ATOM 469 O ALA A 30 10.592 5.901 -1.563 1.00 55.51 O ATOM 470 CB ALA A 30 9.565 4.402 -3.812 1.00 32.15 C ATOM 0 H ALA A 30 10.139 2.094 -2.690 1.00 73.11 H new ATOM 0 HA ALA A 30 11.687 4.439 -3.543 1.00 14.10 H new ATOM 0 HB1 ALA A 30 9.458 5.486 -3.856 1.00 32.15 H new ATOM 0 HB2 ALA A 30 9.650 4.004 -4.823 1.00 32.15 H new ATOM 0 HB3 ALA A 30 8.691 3.971 -3.325 1.00 32.15 H new ATOM 476 N LEU A 31 11.034 3.945 -0.572 1.00 74.14 N ATOM 477 CA LEU A 31 11.119 4.506 0.794 1.00 42.35 C ATOM 478 C LEU A 31 12.247 5.566 0.989 1.00 52.31 C ATOM 479 O LEU A 31 12.051 6.477 1.793 1.00 54.11 O ATOM 480 CB LEU A 31 11.243 3.403 1.853 1.00 64.24 C ATOM 481 CG LEU A 31 9.976 2.585 2.117 1.00 62.22 C ATOM 482 CD1 LEU A 31 10.256 1.505 3.139 1.00 54.21 C ATOM 483 CD2 LEU A 31 8.841 3.477 2.602 1.00 52.14 C ATOM 0 H LEU A 31 11.176 2.936 -0.618 1.00 74.14 H new ATOM 0 HA LEU A 31 10.176 5.035 0.931 1.00 42.35 H new ATOM 0 HB2 LEU A 31 12.036 2.720 1.548 1.00 64.24 H new ATOM 0 HB3 LEU A 31 11.559 3.860 2.791 1.00 64.24 H new ATOM 0 HG LEU A 31 9.671 2.121 1.179 1.00 62.22 H new ATOM 0 HD11 LEU A 31 9.348 0.930 3.319 1.00 54.21 H new ATOM 0 HD12 LEU A 31 11.037 0.843 2.764 1.00 54.21 H new ATOM 0 HD13 LEU A 31 10.586 1.963 4.071 1.00 54.21 H new ATOM 0 HD21 LEU A 31 7.953 2.871 2.782 1.00 52.14 H new ATOM 0 HD22 LEU A 31 9.137 3.971 3.527 1.00 52.14 H new ATOM 0 HD23 LEU A 31 8.620 4.229 1.844 1.00 52.14 H new ATOM 495 N PRO A 32 13.445 5.486 0.308 1.00 30.32 N ATOM 496 CA PRO A 32 14.399 6.624 0.250 1.00 61.44 C ATOM 497 C PRO A 32 13.825 7.902 -0.403 1.00 75.32 C ATOM 498 O PRO A 32 14.315 9.005 -0.157 1.00 13.32 O ATOM 499 CB PRO A 32 15.557 6.090 -0.608 1.00 71.24 C ATOM 500 CG PRO A 32 15.010 4.896 -1.304 1.00 13.23 C ATOM 501 CD PRO A 32 14.041 4.295 -0.346 1.00 33.44 C ATOM 0 HA PRO A 32 14.677 6.931 1.258 1.00 61.44 H new ATOM 0 HB2 PRO A 32 15.896 6.841 -1.322 1.00 71.24 H new ATOM 0 HB3 PRO A 32 16.415 5.826 0.010 1.00 71.24 H new ATOM 0 HG2 PRO A 32 14.520 5.174 -2.237 1.00 13.23 H new ATOM 0 HG3 PRO A 32 15.802 4.191 -1.558 1.00 13.23 H new ATOM 0 HD2 PRO A 32 13.288 3.694 -0.856 1.00 33.44 H new ATOM 0 HD3 PRO A 32 14.535 3.643 0.374 1.00 33.44 H new ATOM 509 N PHE A 33 12.795 7.727 -1.228 1.00 12.41 N ATOM 510 CA PHE A 33 12.123 8.811 -1.938 1.00 70.23 C ATOM 511 C PHE A 33 10.758 9.092 -1.263 1.00 20.10 C ATOM 512 O PHE A 33 10.677 9.089 -0.024 1.00 74.54 O ATOM 513 CB PHE A 33 11.922 8.402 -3.418 1.00 22.00 C ATOM 514 CG PHE A 33 13.171 7.956 -4.128 1.00 23.24 C ATOM 515 CD1 PHE A 33 14.131 8.876 -4.518 1.00 33.44 C ATOM 516 CD2 PHE A 33 13.376 6.615 -4.416 1.00 31.33 C ATOM 517 CE1 PHE A 33 15.274 8.469 -5.175 1.00 40.32 C ATOM 518 CE2 PHE A 33 14.516 6.202 -5.075 1.00 43.15 C ATOM 519 CZ PHE A 33 15.465 7.128 -5.456 1.00 15.55 C ATOM 0 H PHE A 33 12.397 6.809 -1.425 1.00 12.41 H new ATOM 0 HA PHE A 33 12.728 9.717 -1.901 1.00 70.23 H new ATOM 0 HB2 PHE A 33 11.190 7.596 -3.461 1.00 22.00 H new ATOM 0 HB3 PHE A 33 11.497 9.247 -3.959 1.00 22.00 H new ATOM 0 HD1 PHE A 33 13.983 9.924 -4.305 1.00 33.44 H new ATOM 0 HD2 PHE A 33 12.636 5.886 -4.121 1.00 31.33 H new ATOM 0 HE1 PHE A 33 16.017 9.195 -5.469 1.00 40.32 H new ATOM 0 HE2 PHE A 33 14.665 5.155 -5.292 1.00 43.15 H new ATOM 0 HZ PHE A 33 16.357 6.806 -5.973 1.00 15.55 H new ATOM 529 N MET A 34 9.720 9.357 -2.103 1.00 75.21 N ATOM 530 CA MET A 34 8.294 9.509 -1.705 1.00 23.35 C ATOM 531 C MET A 34 8.009 10.821 -0.980 1.00 22.45 C ATOM 532 O MET A 34 8.908 11.490 -0.469 1.00 75.24 O ATOM 533 CB MET A 34 7.782 8.322 -0.855 1.00 51.22 C ATOM 534 CG MET A 34 7.735 7.004 -1.608 1.00 73.02 C ATOM 535 SD MET A 34 7.366 5.582 -0.560 1.00 41.41 S ATOM 536 CE MET A 34 5.592 5.674 -0.480 1.00 2.21 C ATOM 0 H MET A 34 9.858 9.474 -3.107 1.00 75.21 H new ATOM 0 HA MET A 34 7.746 9.521 -2.647 1.00 23.35 H new ATOM 0 HB2 MET A 34 8.425 8.208 0.018 1.00 51.22 H new ATOM 0 HB3 MET A 34 6.783 8.555 -0.487 1.00 51.22 H new ATOM 0 HG2 MET A 34 6.982 7.071 -2.393 1.00 73.02 H new ATOM 0 HG3 MET A 34 8.694 6.842 -2.100 1.00 73.02 H new ATOM 0 HE1 MET A 34 5.261 5.437 0.531 1.00 2.21 H new ATOM 0 HE2 MET A 34 5.268 6.681 -0.741 1.00 2.21 H new ATOM 0 HE3 MET A 34 5.159 4.960 -1.181 1.00 2.21 H new ATOM 546 N ASP A 35 6.732 11.191 -0.975 1.00 71.25 N ATOM 547 CA ASP A 35 6.231 12.270 -0.129 1.00 53.54 C ATOM 548 C ASP A 35 6.234 11.781 1.308 1.00 20.34 C ATOM 549 O ASP A 35 6.030 10.600 1.529 1.00 11.42 O ATOM 550 CB ASP A 35 4.797 12.633 -0.526 1.00 50.11 C ATOM 551 CG ASP A 35 4.651 13.034 -1.977 1.00 42.42 C ATOM 552 OD1 ASP A 35 4.801 14.233 -2.287 1.00 35.25 O ATOM 553 OD2 ASP A 35 4.372 12.152 -2.813 1.00 51.04 O ATOM 0 H ASP A 35 6.017 10.753 -1.555 1.00 71.25 H new ATOM 0 HA ASP A 35 6.863 13.151 -0.244 1.00 53.54 H new ATOM 0 HB2 ASP A 35 4.147 11.781 -0.327 1.00 50.11 H new ATOM 0 HB3 ASP A 35 4.451 13.452 0.105 1.00 50.11 H new ATOM 558 N GLU A 36 6.454 12.662 2.282 1.00 4.41 N ATOM 559 CA GLU A 36 6.494 12.250 3.696 1.00 61.11 C ATOM 560 C GLU A 36 5.118 11.779 4.203 1.00 33.04 C ATOM 561 O GLU A 36 5.043 10.934 5.097 1.00 54.43 O ATOM 562 CB GLU A 36 7.055 13.359 4.601 1.00 12.54 C ATOM 563 CG GLU A 36 6.275 14.674 4.585 1.00 4.30 C ATOM 564 CD GLU A 36 6.857 15.711 3.649 1.00 12.52 C ATOM 565 OE1 GLU A 36 6.564 15.666 2.437 1.00 12.44 O ATOM 566 OE2 GLU A 36 7.608 16.580 4.126 1.00 75.24 O ATOM 0 H GLU A 36 6.607 13.659 2.127 1.00 4.41 H new ATOM 0 HA GLU A 36 7.174 11.399 3.747 1.00 61.11 H new ATOM 0 HB2 GLU A 36 7.087 12.987 5.625 1.00 12.54 H new ATOM 0 HB3 GLU A 36 8.084 13.562 4.303 1.00 12.54 H new ATOM 0 HG2 GLU A 36 5.244 14.472 4.294 1.00 4.30 H new ATOM 0 HG3 GLU A 36 6.247 15.083 5.595 1.00 4.30 H new ATOM 573 N ASP A 37 4.046 12.316 3.600 1.00 51.14 N ATOM 574 CA ASP A 37 2.678 11.860 3.863 1.00 2.53 C ATOM 575 C ASP A 37 2.483 10.443 3.369 1.00 54.14 C ATOM 576 O ASP A 37 1.973 9.610 4.091 1.00 33.11 O ATOM 577 CB ASP A 37 1.635 12.755 3.188 1.00 31.44 C ATOM 578 CG ASP A 37 1.315 13.995 3.987 1.00 41.22 C ATOM 579 OD1 ASP A 37 2.064 14.980 3.894 1.00 10.42 O ATOM 580 OD2 ASP A 37 0.295 13.996 4.694 1.00 11.33 O ATOM 0 H ASP A 37 4.105 13.074 2.920 1.00 51.14 H new ATOM 0 HA ASP A 37 2.537 11.907 4.943 1.00 2.53 H new ATOM 0 HB2 ASP A 37 1.999 13.048 2.203 1.00 31.44 H new ATOM 0 HB3 ASP A 37 0.720 12.183 3.033 1.00 31.44 H new ATOM 585 N MET A 38 2.949 10.181 2.144 1.00 13.01 N ATOM 586 CA MET A 38 2.773 8.882 1.488 1.00 45.01 C ATOM 587 C MET A 38 3.704 7.808 2.054 1.00 74.13 C ATOM 588 O MET A 38 3.359 6.642 2.032 1.00 74.30 O ATOM 589 CB MET A 38 3.014 8.993 -0.021 1.00 74.14 C ATOM 590 CG MET A 38 1.933 9.743 -0.786 1.00 24.10 C ATOM 591 SD MET A 38 0.288 9.044 -0.530 1.00 40.10 S ATOM 592 CE MET A 38 -0.605 9.731 -1.924 1.00 52.24 C ATOM 0 H MET A 38 3.458 10.862 1.580 1.00 13.01 H new ATOM 0 HA MET A 38 1.743 8.584 1.683 1.00 45.01 H new ATOM 0 HB2 MET A 38 3.969 9.492 -0.187 1.00 74.14 H new ATOM 0 HB3 MET A 38 3.103 7.989 -0.436 1.00 74.14 H new ATOM 0 HG2 MET A 38 1.932 10.788 -0.475 1.00 24.10 H new ATOM 0 HG3 MET A 38 2.169 9.727 -1.850 1.00 24.10 H new ATOM 0 HE1 MET A 38 -1.499 9.136 -2.112 1.00 52.24 H new ATOM 0 HE2 MET A 38 -0.893 10.758 -1.701 1.00 52.24 H new ATOM 0 HE3 MET A 38 0.033 9.716 -2.808 1.00 52.24 H new ATOM 602 N ARG A 39 4.871 8.218 2.561 1.00 54.31 N ATOM 603 CA ARG A 39 5.926 7.301 3.025 1.00 2.23 C ATOM 604 C ARG A 39 5.568 6.670 4.370 1.00 51.44 C ATOM 605 O ARG A 39 5.687 5.457 4.546 1.00 34.53 O ATOM 606 CB ARG A 39 7.248 8.064 3.160 1.00 25.32 C ATOM 607 CG ARG A 39 8.485 7.185 3.152 1.00 1.23 C ATOM 608 CD ARG A 39 9.714 7.961 3.585 1.00 72.23 C ATOM 609 NE ARG A 39 9.668 8.304 5.010 1.00 41.34 N ATOM 610 CZ ARG A 39 10.721 8.689 5.735 1.00 71.23 C ATOM 611 NH1 ARG A 39 11.914 8.825 5.174 1.00 4.23 N ATOM 612 NH2 ARG A 39 10.570 8.935 7.029 1.00 45.40 N ATOM 0 H ARG A 39 5.115 9.203 2.663 1.00 54.31 H new ATOM 0 HA ARG A 39 6.025 6.503 2.289 1.00 2.23 H new ATOM 0 HB2 ARG A 39 7.323 8.783 2.344 1.00 25.32 H new ATOM 0 HB3 ARG A 39 7.230 8.636 4.088 1.00 25.32 H new ATOM 0 HG2 ARG A 39 8.335 6.336 3.819 1.00 1.23 H new ATOM 0 HG3 ARG A 39 8.641 6.781 2.152 1.00 1.23 H new ATOM 0 HD2 ARG A 39 10.607 7.370 3.382 1.00 72.23 H new ATOM 0 HD3 ARG A 39 9.795 8.873 2.994 1.00 72.23 H new ATOM 0 HE ARG A 39 8.766 8.244 5.482 1.00 41.34 H new ATOM 0 HH11 ARG A 39 12.034 8.635 4.179 1.00 4.23 H new ATOM 0 HH12 ARG A 39 12.712 9.120 5.737 1.00 4.23 H new ATOM 0 HH21 ARG A 39 9.654 8.830 7.465 1.00 45.40 H new ATOM 0 HH22 ARG A 39 11.370 9.229 7.589 1.00 45.40 H new ATOM 626 N GLU A 40 5.158 7.505 5.324 1.00 61.54 N ATOM 627 CA GLU A 40 4.732 7.033 6.647 1.00 72.24 C ATOM 628 C GLU A 40 3.361 6.342 6.592 1.00 33.53 C ATOM 629 O GLU A 40 3.058 5.474 7.414 1.00 4.21 O ATOM 630 CB GLU A 40 4.728 8.192 7.646 1.00 12.34 C ATOM 631 CG GLU A 40 6.085 8.877 7.795 1.00 50.33 C ATOM 632 CD GLU A 40 7.194 7.918 8.181 1.00 43.00 C ATOM 633 OE1 GLU A 40 7.344 7.630 9.381 1.00 75.12 O ATOM 634 OE2 GLU A 40 7.921 7.450 7.286 1.00 30.41 O ATOM 0 H GLU A 40 5.111 8.517 5.207 1.00 61.54 H new ATOM 0 HA GLU A 40 5.450 6.286 6.985 1.00 72.24 H new ATOM 0 HB2 GLU A 40 3.991 8.930 7.330 1.00 12.34 H new ATOM 0 HB3 GLU A 40 4.410 7.820 8.620 1.00 12.34 H new ATOM 0 HG2 GLU A 40 6.345 9.365 6.855 1.00 50.33 H new ATOM 0 HG3 GLU A 40 6.010 9.660 8.550 1.00 50.33 H new ATOM 641 N LEU A 41 2.540 6.753 5.625 1.00 44.13 N ATOM 642 CA LEU A 41 1.279 6.079 5.310 1.00 34.34 C ATOM 643 C LEU A 41 1.542 4.665 4.784 1.00 71.10 C ATOM 644 O LEU A 41 0.836 3.733 5.139 1.00 12.13 O ATOM 645 CB LEU A 41 0.537 6.887 4.251 1.00 12.34 C ATOM 646 CG LEU A 41 -0.878 6.438 3.909 1.00 52.23 C ATOM 647 CD1 LEU A 41 -1.832 6.688 5.070 1.00 43.43 C ATOM 648 CD2 LEU A 41 -1.352 7.155 2.663 1.00 23.14 C ATOM 0 H LEU A 41 2.731 7.564 5.037 1.00 44.13 H new ATOM 0 HA LEU A 41 0.677 6.005 6.216 1.00 34.34 H new ATOM 0 HB2 LEU A 41 0.493 7.924 4.584 1.00 12.34 H new ATOM 0 HB3 LEU A 41 1.129 6.871 3.336 1.00 12.34 H new ATOM 0 HG LEU A 41 -0.866 5.364 3.721 1.00 52.23 H new ATOM 0 HD11 LEU A 41 -2.834 6.357 4.796 1.00 43.43 H new ATOM 0 HD12 LEU A 41 -1.494 6.133 5.945 1.00 43.43 H new ATOM 0 HD13 LEU A 41 -1.852 7.753 5.301 1.00 43.43 H new ATOM 0 HD21 LEU A 41 -2.364 6.832 2.420 1.00 23.14 H new ATOM 0 HD22 LEU A 41 -1.346 8.231 2.838 1.00 23.14 H new ATOM 0 HD23 LEU A 41 -0.687 6.919 1.832 1.00 23.14 H new ATOM 660 N ALA A 42 2.599 4.535 3.972 1.00 10.42 N ATOM 661 CA ALA A 42 3.018 3.270 3.352 1.00 74.43 C ATOM 662 C ALA A 42 3.519 2.256 4.370 1.00 42.11 C ATOM 663 O ALA A 42 3.447 1.055 4.134 1.00 11.32 O ATOM 664 CB ALA A 42 4.095 3.525 2.322 1.00 10.24 C ATOM 0 H ALA A 42 3.199 5.321 3.722 1.00 10.42 H new ATOM 0 HA ALA A 42 2.135 2.846 2.874 1.00 74.43 H new ATOM 0 HB1 ALA A 42 4.397 2.580 1.870 1.00 10.24 H new ATOM 0 HB2 ALA A 42 3.709 4.190 1.549 1.00 10.24 H new ATOM 0 HB3 ALA A 42 4.956 3.989 2.803 1.00 10.24 H new ATOM 670 N LYS A 43 4.061 2.761 5.481 1.00 51.52 N ATOM 671 CA LYS A 43 4.466 1.936 6.619 1.00 24.45 C ATOM 672 C LYS A 43 3.262 1.170 7.192 1.00 51.01 C ATOM 673 O LYS A 43 3.377 0.000 7.553 1.00 63.23 O ATOM 674 CB LYS A 43 5.074 2.831 7.703 1.00 32.52 C ATOM 675 CG LYS A 43 5.918 2.088 8.730 1.00 52.24 C ATOM 676 CD LYS A 43 6.411 3.008 9.848 1.00 4.21 C ATOM 677 CE LYS A 43 7.243 4.181 9.333 1.00 50.11 C ATOM 678 NZ LYS A 43 8.476 3.730 8.647 1.00 10.42 N ATOM 0 H LYS A 43 4.231 3.758 5.616 1.00 51.52 H new ATOM 0 HA LYS A 43 5.206 1.210 6.281 1.00 24.45 H new ATOM 0 HB2 LYS A 43 5.691 3.592 7.225 1.00 32.52 H new ATOM 0 HB3 LYS A 43 4.269 3.352 8.221 1.00 32.52 H new ATOM 0 HG2 LYS A 43 5.331 1.277 9.162 1.00 52.24 H new ATOM 0 HG3 LYS A 43 6.774 1.632 8.233 1.00 52.24 H new ATOM 0 HD2 LYS A 43 5.553 3.393 10.399 1.00 4.21 H new ATOM 0 HD3 LYS A 43 7.008 2.428 10.552 1.00 4.21 H new ATOM 0 HE2 LYS A 43 6.643 4.776 8.645 1.00 50.11 H new ATOM 0 HE3 LYS A 43 7.509 4.830 10.167 1.00 50.11 H new ATOM 0 HZ1 LYS A 43 9.044 4.557 8.374 1.00 10.42 H new ATOM 0 HZ2 LYS A 43 9.030 3.127 9.289 1.00 10.42 H new ATOM 0 HZ3 LYS A 43 8.222 3.188 7.796 1.00 10.42 H new ATOM 692 N ARG A 44 2.106 1.845 7.245 1.00 64.30 N ATOM 693 CA ARG A 44 0.858 1.230 7.687 1.00 23.43 C ATOM 694 C ARG A 44 0.219 0.395 6.567 1.00 44.22 C ATOM 695 O ARG A 44 -0.433 -0.606 6.840 1.00 42.11 O ATOM 696 CB ARG A 44 -0.136 2.299 8.146 1.00 42.40 C ATOM 697 CG ARG A 44 -1.310 1.728 8.924 1.00 45.35 C ATOM 698 CD ARG A 44 -2.462 2.704 9.005 1.00 2.35 C ATOM 699 NE ARG A 44 -3.529 2.213 9.883 1.00 71.00 N ATOM 700 CZ ARG A 44 -4.826 2.164 9.557 1.00 3.00 C ATOM 701 NH1 ARG A 44 -5.245 2.534 8.355 1.00 3.43 N ATOM 702 NH2 ARG A 44 -5.710 1.736 10.446 1.00 1.44 N ATOM 0 H ARG A 44 2.015 2.827 6.983 1.00 64.30 H new ATOM 0 HA ARG A 44 1.098 0.572 8.522 1.00 23.43 H new ATOM 0 HB2 ARG A 44 0.384 3.027 8.768 1.00 42.40 H new ATOM 0 HB3 ARG A 44 -0.512 2.835 7.275 1.00 42.40 H new ATOM 0 HG2 ARG A 44 -1.647 0.807 8.448 1.00 45.35 H new ATOM 0 HG3 ARG A 44 -0.985 1.466 9.931 1.00 45.35 H new ATOM 0 HD2 ARG A 44 -2.100 3.664 9.374 1.00 2.35 H new ATOM 0 HD3 ARG A 44 -2.863 2.877 8.006 1.00 2.35 H new ATOM 0 HE ARG A 44 -3.263 1.884 10.811 1.00 71.00 H new ATOM 0 HH11 ARG A 44 -4.575 2.863 7.660 1.00 3.43 H new ATOM 0 HH12 ARG A 44 -6.238 2.490 8.125 1.00 3.43 H new ATOM 0 HH21 ARG A 44 -5.401 1.446 11.374 1.00 1.44 H new ATOM 0 HH22 ARG A 44 -6.700 1.697 10.203 1.00 1.44 H new ATOM 716 N THR A 45 0.438 0.804 5.313 1.00 42.43 N ATOM 717 CA THR A 45 -0.150 0.140 4.152 1.00 43.04 C ATOM 718 C THR A 45 0.484 -1.243 3.922 1.00 13.51 C ATOM 719 O THR A 45 -0.212 -2.195 3.583 1.00 53.22 O ATOM 720 CB THR A 45 -0.023 1.041 2.894 1.00 30.11 C ATOM 721 OG1 THR A 45 -0.644 2.302 3.152 1.00 24.33 O ATOM 722 CG2 THR A 45 -0.692 0.438 1.672 1.00 52.24 C ATOM 0 H THR A 45 1.027 1.603 5.078 1.00 42.43 H new ATOM 0 HA THR A 45 -1.210 -0.021 4.347 1.00 43.04 H new ATOM 0 HB THR A 45 1.042 1.147 2.687 1.00 30.11 H new ATOM 0 HG1 THR A 45 -0.142 2.778 3.846 1.00 24.33 H new ATOM 0 HG21 THR A 45 -0.572 1.110 0.823 1.00 52.24 H new ATOM 0 HG22 THR A 45 -0.232 -0.523 1.442 1.00 52.24 H new ATOM 0 HG23 THR A 45 -1.753 0.293 1.873 1.00 52.24 H new ATOM 730 N LEU A 46 1.790 -1.357 4.156 1.00 60.52 N ATOM 731 CA LEU A 46 2.469 -2.654 4.109 1.00 24.41 C ATOM 732 C LEU A 46 2.127 -3.502 5.319 1.00 64.25 C ATOM 733 O LEU A 46 2.064 -4.722 5.218 1.00 72.20 O ATOM 734 CB LEU A 46 3.981 -2.490 4.048 1.00 14.44 C ATOM 735 CG LEU A 46 4.524 -1.761 2.831 1.00 62.15 C ATOM 736 CD1 LEU A 46 6.025 -1.704 2.934 1.00 11.31 C ATOM 737 CD2 LEU A 46 4.103 -2.440 1.534 1.00 31.32 C ATOM 0 H LEU A 46 2.399 -0.570 4.380 1.00 60.52 H new ATOM 0 HA LEU A 46 2.120 -3.151 3.204 1.00 24.41 H new ATOM 0 HB2 LEU A 46 4.305 -1.956 4.941 1.00 14.44 H new ATOM 0 HB3 LEU A 46 4.436 -3.480 4.086 1.00 14.44 H new ATOM 0 HG LEU A 46 4.111 -0.752 2.810 1.00 62.15 H new ATOM 0 HD11 LEU A 46 6.430 -1.183 2.066 1.00 11.31 H new ATOM 0 HD12 LEU A 46 6.307 -1.171 3.842 1.00 11.31 H new ATOM 0 HD13 LEU A 46 6.426 -2.717 2.969 1.00 11.31 H new ATOM 0 HD21 LEU A 46 4.511 -1.889 0.686 1.00 31.32 H new ATOM 0 HD22 LEU A 46 4.482 -3.462 1.519 1.00 31.32 H new ATOM 0 HD23 LEU A 46 3.015 -2.455 1.468 1.00 31.32 H new ATOM 749 N ALA A 47 1.890 -2.839 6.456 1.00 64.55 N ATOM 750 CA ALA A 47 1.547 -3.518 7.699 1.00 72.34 C ATOM 751 C ALA A 47 0.172 -4.184 7.631 1.00 40.42 C ATOM 752 O ALA A 47 -0.033 -5.215 8.257 1.00 71.22 O ATOM 753 CB ALA A 47 1.591 -2.543 8.862 1.00 45.23 C ATOM 0 H ALA A 47 1.931 -1.823 6.535 1.00 64.55 H new ATOM 0 HA ALA A 47 2.288 -4.303 7.852 1.00 72.34 H new ATOM 0 HB1 ALA A 47 1.333 -3.064 9.784 1.00 45.23 H new ATOM 0 HB2 ALA A 47 2.594 -2.126 8.950 1.00 45.23 H new ATOM 0 HB3 ALA A 47 0.878 -1.737 8.689 1.00 45.23 H new ATOM 759 N LYS A 48 -0.758 -3.599 6.864 1.00 61.11 N ATOM 760 CA LYS A 48 -2.104 -4.145 6.755 1.00 33.42 C ATOM 761 C LYS A 48 -2.227 -5.207 5.653 1.00 12.03 C ATOM 762 O LYS A 48 -3.136 -6.029 5.712 1.00 34.14 O ATOM 763 CB LYS A 48 -3.163 -3.025 6.603 1.00 5.02 C ATOM 764 CG LYS A 48 -2.960 -2.054 5.443 1.00 60.51 C ATOM 765 CD LYS A 48 -3.669 -2.497 4.181 1.00 51.55 C ATOM 766 CE LYS A 48 -3.375 -1.561 3.021 1.00 42.13 C ATOM 767 NZ LYS A 48 -3.720 -0.142 3.317 1.00 10.42 N ATOM 0 H LYS A 48 -0.598 -2.754 6.316 1.00 61.11 H new ATOM 0 HA LYS A 48 -2.307 -4.660 7.694 1.00 33.42 H new ATOM 0 HB2 LYS A 48 -4.141 -3.492 6.490 1.00 5.02 H new ATOM 0 HB3 LYS A 48 -3.189 -2.451 7.529 1.00 5.02 H new ATOM 0 HG2 LYS A 48 -3.323 -1.068 5.732 1.00 60.51 H new ATOM 0 HG3 LYS A 48 -1.894 -1.954 5.240 1.00 60.51 H new ATOM 0 HD2 LYS A 48 -3.356 -3.509 3.922 1.00 51.55 H new ATOM 0 HD3 LYS A 48 -4.744 -2.532 4.359 1.00 51.55 H new ATOM 0 HE2 LYS A 48 -2.317 -1.627 2.767 1.00 42.13 H new ATOM 0 HE3 LYS A 48 -3.934 -1.890 2.145 1.00 42.13 H new ATOM 0 HZ1 LYS A 48 -4.341 0.228 2.569 1.00 10.42 H new ATOM 0 HZ2 LYS A 48 -4.210 -0.088 4.232 1.00 10.42 H new ATOM 0 HZ3 LYS A 48 -2.850 0.426 3.356 1.00 10.42 H new ATOM 781 N ILE A 49 -1.321 -5.205 4.659 1.00 2.23 N ATOM 782 CA ILE A 49 -1.374 -6.228 3.597 1.00 43.11 C ATOM 783 C ILE A 49 -0.452 -7.413 3.887 1.00 72.43 C ATOM 784 O ILE A 49 -0.534 -8.424 3.206 1.00 74.23 O ATOM 785 CB ILE A 49 -1.064 -5.696 2.166 1.00 3.14 C ATOM 786 CG1 ILE A 49 0.297 -4.986 2.106 1.00 21.34 C ATOM 787 CG2 ILE A 49 -2.185 -4.795 1.669 1.00 70.13 C ATOM 788 CD1 ILE A 49 0.732 -4.564 0.713 1.00 3.55 C ATOM 0 H ILE A 49 -0.564 -4.528 4.568 1.00 2.23 H new ATOM 0 HA ILE A 49 -2.415 -6.551 3.608 1.00 43.11 H new ATOM 0 HB ILE A 49 -1.004 -6.556 1.499 1.00 3.14 H new ATOM 0 HG12 ILE A 49 0.259 -4.102 2.743 1.00 21.34 H new ATOM 0 HG13 ILE A 49 1.056 -5.648 2.524 1.00 21.34 H new ATOM 0 HG21 ILE A 49 -1.946 -4.436 0.668 1.00 70.13 H new ATOM 0 HG22 ILE A 49 -3.118 -5.358 1.640 1.00 70.13 H new ATOM 0 HG23 ILE A 49 -2.295 -3.945 2.343 1.00 70.13 H new ATOM 0 HD11 ILE A 49 1.703 -4.071 0.769 1.00 3.55 H new ATOM 0 HD12 ILE A 49 0.807 -5.443 0.073 1.00 3.55 H new ATOM 0 HD13 ILE A 49 -0.002 -3.874 0.296 1.00 3.55 H new ATOM 800 N ALA A 50 0.439 -7.273 4.874 1.00 40.12 N ATOM 801 CA ALA A 50 1.275 -8.390 5.332 1.00 12.12 C ATOM 802 C ALA A 50 0.463 -9.583 5.926 1.00 21.21 C ATOM 803 O ALA A 50 0.787 -10.722 5.601 1.00 53.43 O ATOM 804 CB ALA A 50 2.338 -7.897 6.306 1.00 74.32 C ATOM 0 H ALA A 50 0.601 -6.397 5.372 1.00 40.12 H new ATOM 0 HA ALA A 50 1.766 -8.791 4.445 1.00 12.12 H new ATOM 0 HB1 ALA A 50 2.948 -8.738 6.635 1.00 74.32 H new ATOM 0 HB2 ALA A 50 2.971 -7.161 5.811 1.00 74.32 H new ATOM 0 HB3 ALA A 50 1.856 -7.439 7.170 1.00 74.32 H new ATOM 810 N PRO A 51 -0.587 -9.384 6.799 1.00 21.22 N ATOM 811 CA PRO A 51 -1.490 -10.488 7.198 1.00 3.54 C ATOM 812 C PRO A 51 -2.446 -10.942 6.085 1.00 52.42 C ATOM 813 O PRO A 51 -3.092 -11.984 6.201 1.00 32.41 O ATOM 814 CB PRO A 51 -2.284 -9.904 8.372 1.00 53.50 C ATOM 815 CG PRO A 51 -2.251 -8.439 8.163 1.00 54.05 C ATOM 816 CD PRO A 51 -0.921 -8.148 7.546 1.00 40.21 C ATOM 0 HA PRO A 51 -0.918 -11.383 7.444 1.00 3.54 H new ATOM 0 HB2 PRO A 51 -3.308 -10.279 8.382 1.00 53.50 H new ATOM 0 HB3 PRO A 51 -1.835 -10.177 9.327 1.00 53.50 H new ATOM 0 HG2 PRO A 51 -3.064 -8.118 7.511 1.00 54.05 H new ATOM 0 HG3 PRO A 51 -2.370 -7.906 9.106 1.00 54.05 H new ATOM 0 HD2 PRO A 51 -0.970 -7.284 6.884 1.00 40.21 H new ATOM 0 HD3 PRO A 51 -0.170 -7.926 8.305 1.00 40.21 H new ATOM 824 N LEU A 52 -2.517 -10.171 5.002 1.00 32.20 N ATOM 825 CA LEU A 52 -3.364 -10.512 3.872 1.00 34.30 C ATOM 826 C LEU A 52 -2.578 -11.328 2.862 1.00 10.12 C ATOM 827 O LEU A 52 -1.344 -11.262 2.818 1.00 25.54 O ATOM 828 CB LEU A 52 -3.900 -9.252 3.177 1.00 74.41 C ATOM 829 CG LEU A 52 -4.751 -8.309 4.034 1.00 41.12 C ATOM 830 CD1 LEU A 52 -5.202 -7.113 3.211 1.00 74.01 C ATOM 831 CD2 LEU A 52 -5.958 -9.035 4.614 1.00 64.31 C ATOM 0 H LEU A 52 -1.994 -9.303 4.888 1.00 32.20 H new ATOM 0 HA LEU A 52 -4.205 -11.091 4.253 1.00 34.30 H new ATOM 0 HB2 LEU A 52 -3.051 -8.689 2.790 1.00 74.41 H new ATOM 0 HB3 LEU A 52 -4.495 -9.563 2.318 1.00 74.41 H new ATOM 0 HG LEU A 52 -4.137 -7.957 4.863 1.00 41.12 H new ATOM 0 HD11 LEU A 52 -5.806 -6.451 3.832 1.00 74.01 H new ATOM 0 HD12 LEU A 52 -4.329 -6.572 2.846 1.00 74.01 H new ATOM 0 HD13 LEU A 52 -5.795 -7.457 2.364 1.00 74.01 H new ATOM 0 HD21 LEU A 52 -6.544 -8.342 5.218 1.00 64.31 H new ATOM 0 HD22 LEU A 52 -6.575 -9.421 3.803 1.00 64.31 H new ATOM 0 HD23 LEU A 52 -5.620 -9.863 5.237 1.00 64.31 H new ATOM 843 N THR A 53 -3.288 -12.101 2.064 1.00 52.22 N ATOM 844 CA THR A 53 -2.676 -12.809 0.952 1.00 22.31 C ATOM 845 C THR A 53 -2.770 -11.963 -0.319 1.00 11.23 C ATOM 846 O THR A 53 -3.281 -10.833 -0.299 1.00 11.04 O ATOM 847 CB THR A 53 -3.339 -14.186 0.712 1.00 12.40 C ATOM 848 OG1 THR A 53 -4.736 -14.033 0.446 1.00 12.54 O ATOM 849 CG2 THR A 53 -3.154 -15.104 1.908 1.00 72.44 C ATOM 0 H THR A 53 -4.291 -12.256 2.164 1.00 52.22 H new ATOM 0 HA THR A 53 -1.630 -12.981 1.206 1.00 22.31 H new ATOM 0 HB THR A 53 -2.851 -14.635 -0.153 1.00 12.40 H new ATOM 0 HG1 THR A 53 -5.139 -14.914 0.295 1.00 12.54 H new ATOM 0 HG21 THR A 53 -3.631 -16.063 1.708 1.00 72.44 H new ATOM 0 HG22 THR A 53 -2.090 -15.258 2.087 1.00 72.44 H new ATOM 0 HG23 THR A 53 -3.608 -14.650 2.789 1.00 72.44 H new ATOM 857 N GLU A 54 -2.280 -12.506 -1.425 1.00 12.32 N ATOM 858 CA GLU A 54 -2.384 -11.847 -2.724 1.00 15.11 C ATOM 859 C GLU A 54 -3.789 -12.018 -3.317 1.00 72.25 C ATOM 860 O GLU A 54 -4.235 -11.191 -4.107 1.00 45.24 O ATOM 861 CB GLU A 54 -1.272 -12.320 -3.696 1.00 64.22 C ATOM 862 CG GLU A 54 -0.732 -13.741 -3.472 1.00 11.33 C ATOM 863 CD GLU A 54 -1.742 -14.844 -3.733 1.00 20.30 C ATOM 864 OE1 GLU A 54 -1.877 -15.262 -4.895 1.00 51.22 O ATOM 865 OE2 GLU A 54 -2.403 -15.285 -2.766 1.00 74.53 O ATOM 0 H GLU A 54 -1.803 -13.407 -1.450 1.00 12.32 H new ATOM 0 HA GLU A 54 -2.227 -10.779 -2.572 1.00 15.11 H new ATOM 0 HB2 GLU A 54 -1.657 -12.257 -4.714 1.00 64.22 H new ATOM 0 HB3 GLU A 54 -0.438 -11.622 -3.627 1.00 64.22 H new ATOM 0 HG2 GLU A 54 0.131 -13.895 -4.120 1.00 11.33 H new ATOM 0 HG3 GLU A 54 -0.378 -13.824 -2.444 1.00 11.33 H new ATOM 872 N ASN A 55 -4.483 -13.083 -2.901 1.00 2.10 N ATOM 873 CA ASN A 55 -5.884 -13.311 -3.268 1.00 75.31 C ATOM 874 C ASN A 55 -6.832 -12.406 -2.480 1.00 22.04 C ATOM 875 O ASN A 55 -7.873 -12.006 -2.998 1.00 61.14 O ATOM 876 CB ASN A 55 -6.272 -14.777 -3.069 1.00 62.53 C ATOM 877 CG ASN A 55 -6.012 -15.651 -4.287 1.00 62.04 C ATOM 878 OD1 ASN A 55 -6.727 -16.622 -4.523 1.00 25.41 O ATOM 879 ND2 ASN A 55 -4.984 -15.340 -5.057 1.00 73.43 N ATOM 0 H ASN A 55 -4.090 -13.809 -2.302 1.00 2.10 H new ATOM 0 HA ASN A 55 -5.981 -13.062 -4.325 1.00 75.31 H new ATOM 0 HB2 ASN A 55 -5.718 -15.178 -2.220 1.00 62.53 H new ATOM 0 HB3 ASN A 55 -7.330 -14.832 -2.813 1.00 62.53 H new ATOM 0 HD21 ASN A 55 -4.766 -15.912 -5.873 1.00 73.43 H new ATOM 0 HD22 ASN A 55 -4.408 -14.528 -4.836 1.00 73.43 H new ATOM 886 N GLU A 56 -6.470 -12.094 -1.225 1.00 71.43 N ATOM 887 CA GLU A 56 -7.215 -11.117 -0.421 1.00 1.03 C ATOM 888 C GLU A 56 -7.145 -9.738 -1.054 1.00 13.11 C ATOM 889 O GLU A 56 -8.168 -9.089 -1.236 1.00 55.42 O ATOM 890 CB GLU A 56 -6.678 -11.045 1.011 1.00 52.01 C ATOM 891 CG GLU A 56 -7.086 -12.213 1.889 1.00 44.22 C ATOM 892 CD GLU A 56 -8.570 -12.233 2.193 1.00 63.21 C ATOM 893 OE1 GLU A 56 -8.987 -11.587 3.175 1.00 63.21 O ATOM 894 OE2 GLU A 56 -9.325 -12.904 1.465 1.00 44.23 O ATOM 0 H GLU A 56 -5.667 -12.504 -0.748 1.00 71.43 H new ATOM 0 HA GLU A 56 -8.253 -11.449 -0.388 1.00 1.03 H new ATOM 0 HB2 GLU A 56 -5.590 -10.994 0.977 1.00 52.01 H new ATOM 0 HB3 GLU A 56 -7.026 -10.120 1.471 1.00 52.01 H new ATOM 0 HG2 GLU A 56 -6.809 -13.145 1.397 1.00 44.22 H new ATOM 0 HG3 GLU A 56 -6.529 -12.169 2.825 1.00 44.22 H new ATOM 901 N TYR A 57 -5.927 -9.327 -1.426 1.00 61.55 N ATOM 902 CA TYR A 57 -5.699 -8.035 -2.058 1.00 31.01 C ATOM 903 C TYR A 57 -6.270 -7.985 -3.486 1.00 54.21 C ATOM 904 O TYR A 57 -6.556 -6.913 -3.969 1.00 21.24 O ATOM 905 CB TYR A 57 -4.204 -7.661 -2.062 1.00 54.45 C ATOM 906 CG TYR A 57 -3.941 -6.283 -2.657 1.00 64.00 C ATOM 907 CD1 TYR A 57 -4.227 -5.131 -1.940 1.00 53.14 C ATOM 908 CD2 TYR A 57 -3.472 -6.141 -3.962 1.00 24.04 C ATOM 909 CE1 TYR A 57 -4.057 -3.885 -2.507 1.00 31.02 C ATOM 910 CE2 TYR A 57 -3.285 -4.898 -4.524 1.00 54.20 C ATOM 911 CZ TYR A 57 -3.587 -3.777 -3.797 1.00 43.24 C ATOM 912 OH TYR A 57 -3.432 -2.542 -4.371 1.00 13.35 O ATOM 0 H TYR A 57 -5.081 -9.881 -1.296 1.00 61.55 H new ATOM 0 HA TYR A 57 -6.233 -7.297 -1.459 1.00 31.01 H new ATOM 0 HB2 TYR A 57 -3.825 -7.689 -1.041 1.00 54.45 H new ATOM 0 HB3 TYR A 57 -3.649 -8.408 -2.629 1.00 54.45 H new ATOM 0 HD1 TYR A 57 -4.587 -5.210 -0.925 1.00 53.14 H new ATOM 0 HD2 TYR A 57 -3.251 -7.024 -4.544 1.00 24.04 H new ATOM 0 HE1 TYR A 57 -4.292 -2.996 -1.940 1.00 31.02 H new ATOM 0 HE2 TYR A 57 -2.903 -4.808 -5.530 1.00 54.20 H new ATOM 0 HH TYR A 57 -3.090 -2.646 -5.284 1.00 13.35 H new ATOM 922 N ALA A 58 -6.437 -9.130 -4.155 1.00 11.15 N ATOM 923 CA ALA A 58 -7.019 -9.155 -5.508 1.00 51.14 C ATOM 924 C ALA A 58 -8.439 -8.570 -5.524 1.00 11.43 C ATOM 925 O ALA A 58 -8.825 -7.897 -6.479 1.00 51.21 O ATOM 926 CB ALA A 58 -7.023 -10.572 -6.063 1.00 15.50 C ATOM 0 H ALA A 58 -6.181 -10.047 -3.789 1.00 11.15 H new ATOM 0 HA ALA A 58 -6.395 -8.529 -6.146 1.00 51.14 H new ATOM 0 HB1 ALA A 58 -7.457 -10.570 -7.063 1.00 15.50 H new ATOM 0 HB2 ALA A 58 -6.001 -10.947 -6.112 1.00 15.50 H new ATOM 0 HB3 ALA A 58 -7.615 -11.216 -5.412 1.00 15.50 H new ATOM 932 N GLU A 59 -9.189 -8.822 -4.451 1.00 33.02 N ATOM 933 CA GLU A 59 -10.525 -8.251 -4.272 1.00 3.50 C ATOM 934 C GLU A 59 -10.467 -6.818 -3.701 1.00 12.34 C ATOM 935 O GLU A 59 -11.391 -6.027 -3.892 1.00 61.24 O ATOM 936 CB GLU A 59 -11.366 -9.146 -3.356 1.00 44.32 C ATOM 937 CG GLU A 59 -11.392 -10.618 -3.764 1.00 1.32 C ATOM 938 CD GLU A 59 -11.799 -10.830 -5.206 1.00 63.12 C ATOM 939 OE1 GLU A 59 -12.966 -10.574 -5.542 1.00 3.01 O ATOM 940 OE2 GLU A 59 -10.945 -11.252 -6.012 1.00 25.35 O ATOM 0 H GLU A 59 -8.890 -9.425 -3.684 1.00 33.02 H new ATOM 0 HA GLU A 59 -10.992 -8.198 -5.256 1.00 3.50 H new ATOM 0 HB2 GLU A 59 -10.980 -9.070 -2.340 1.00 44.32 H new ATOM 0 HB3 GLU A 59 -12.388 -8.768 -3.338 1.00 44.32 H new ATOM 0 HG2 GLU A 59 -10.404 -11.050 -3.605 1.00 1.32 H new ATOM 0 HG3 GLU A 59 -12.083 -11.156 -3.115 1.00 1.32 H new ATOM 947 N LEU A 60 -9.369 -6.501 -3.011 1.00 22.31 N ATOM 948 CA LEU A 60 -9.192 -5.212 -2.325 1.00 40.31 C ATOM 949 C LEU A 60 -8.295 -4.253 -3.114 1.00 24.34 C ATOM 950 O LEU A 60 -7.796 -3.262 -2.569 1.00 41.02 O ATOM 951 CB LEU A 60 -8.550 -5.453 -0.961 1.00 13.52 C ATOM 952 CG LEU A 60 -9.378 -6.280 0.013 1.00 35.41 C ATOM 953 CD1 LEU A 60 -8.508 -6.743 1.160 1.00 35.13 C ATOM 954 CD2 LEU A 60 -10.549 -5.471 0.533 1.00 20.20 C ATOM 0 H LEU A 60 -8.573 -7.131 -2.910 1.00 22.31 H new ATOM 0 HA LEU A 60 -10.178 -4.758 -2.227 1.00 40.31 H new ATOM 0 HB2 LEU A 60 -7.592 -5.951 -1.112 1.00 13.52 H new ATOM 0 HB3 LEU A 60 -8.338 -4.487 -0.502 1.00 13.52 H new ATOM 0 HG LEU A 60 -9.770 -7.152 -0.510 1.00 35.41 H new ATOM 0 HD11 LEU A 60 -9.105 -7.334 1.854 1.00 35.13 H new ATOM 0 HD12 LEU A 60 -7.691 -7.353 0.774 1.00 35.13 H new ATOM 0 HD13 LEU A 60 -8.100 -5.876 1.680 1.00 35.13 H new ATOM 0 HD21 LEU A 60 -11.130 -6.077 1.228 1.00 20.20 H new ATOM 0 HD22 LEU A 60 -10.179 -4.584 1.047 1.00 20.20 H new ATOM 0 HD23 LEU A 60 -11.182 -5.169 -0.302 1.00 20.20 H new ATOM 966 N ALA A 61 -8.090 -4.557 -4.388 1.00 31.00 N ATOM 967 CA ALA A 61 -7.202 -3.777 -5.232 1.00 33.21 C ATOM 968 C ALA A 61 -7.920 -2.560 -5.772 1.00 10.42 C ATOM 969 O ALA A 61 -8.661 -2.660 -6.748 1.00 41.20 O ATOM 970 CB ALA A 61 -6.635 -4.623 -6.364 1.00 32.21 C ATOM 0 H ALA A 61 -8.532 -5.345 -4.861 1.00 31.00 H new ATOM 0 HA ALA A 61 -6.364 -3.439 -4.622 1.00 33.21 H new ATOM 0 HB1 ALA A 61 -5.974 -4.012 -6.979 1.00 32.21 H new ATOM 0 HB2 ALA A 61 -6.073 -5.459 -5.947 1.00 32.21 H new ATOM 0 HB3 ALA A 61 -7.451 -5.004 -6.977 1.00 32.21 H new ATOM 976 N ILE A 62 -7.698 -1.429 -5.082 1.00 23.52 N ATOM 977 CA ILE A 62 -8.267 -0.120 -5.420 1.00 52.12 C ATOM 978 C ILE A 62 -9.810 -0.191 -5.433 1.00 61.42 C ATOM 979 O ILE A 62 -10.453 -0.349 -6.475 1.00 52.01 O ATOM 980 CB ILE A 62 -7.663 0.491 -6.745 1.00 65.40 C ATOM 981 CG1 ILE A 62 -6.136 0.686 -6.627 1.00 40.32 C ATOM 982 CG2 ILE A 62 -8.293 1.838 -7.096 1.00 31.34 C ATOM 983 CD1 ILE A 62 -5.288 -0.498 -7.056 1.00 15.13 C ATOM 0 H ILE A 62 -7.103 -1.402 -4.254 1.00 23.52 H new ATOM 0 HA ILE A 62 -7.977 0.580 -4.637 1.00 52.12 H new ATOM 0 HB ILE A 62 -7.887 -0.225 -7.536 1.00 65.40 H new ATOM 0 HG12 ILE A 62 -5.851 1.550 -7.227 1.00 40.32 H new ATOM 0 HG13 ILE A 62 -5.897 0.924 -5.591 1.00 40.32 H new ATOM 0 HG21 ILE A 62 -7.847 2.220 -8.014 1.00 31.34 H new ATOM 0 HG22 ILE A 62 -9.366 1.711 -7.239 1.00 31.34 H new ATOM 0 HG23 ILE A 62 -8.116 2.545 -6.285 1.00 31.34 H new ATOM 0 HD11 ILE A 62 -4.233 -0.254 -6.933 1.00 15.13 H new ATOM 0 HD12 ILE A 62 -5.534 -1.364 -6.441 1.00 15.13 H new ATOM 0 HD13 ILE A 62 -5.487 -0.728 -8.103 1.00 15.13 H new ATOM 995 N PHE A 63 -10.380 -0.157 -4.234 1.00 44.22 N ATOM 996 CA PHE A 63 -11.825 -0.183 -4.069 1.00 50.42 C ATOM 997 C PHE A 63 -12.376 1.222 -3.814 1.00 44.22 C ATOM 998 O PHE A 63 -13.545 1.492 -4.088 1.00 2.02 O ATOM 999 CB PHE A 63 -12.253 -1.168 -2.947 1.00 74.24 C ATOM 1000 CG PHE A 63 -11.588 -0.982 -1.598 1.00 44.32 C ATOM 1001 CD1 PHE A 63 -10.376 -1.594 -1.319 1.00 1.44 C ATOM 1002 CD2 PHE A 63 -12.188 -0.220 -0.604 1.00 0.43 C ATOM 1003 CE1 PHE A 63 -9.773 -1.446 -0.088 1.00 64.20 C ATOM 1004 CE2 PHE A 63 -11.590 -0.071 0.631 1.00 54.02 C ATOM 1005 CZ PHE A 63 -10.381 -0.685 0.889 1.00 61.10 C ATOM 0 H PHE A 63 -9.858 -0.111 -3.359 1.00 44.22 H new ATOM 0 HA PHE A 63 -12.256 -0.546 -5.002 1.00 50.42 H new ATOM 0 HB2 PHE A 63 -13.331 -1.084 -2.811 1.00 74.24 H new ATOM 0 HB3 PHE A 63 -12.053 -2.183 -3.289 1.00 74.24 H new ATOM 0 HD1 PHE A 63 -9.897 -2.196 -2.077 1.00 1.44 H new ATOM 0 HD2 PHE A 63 -13.134 0.262 -0.800 1.00 0.43 H new ATOM 0 HE1 PHE A 63 -8.826 -1.925 0.111 1.00 64.20 H new ATOM 0 HE2 PHE A 63 -12.067 0.525 1.395 1.00 54.02 H new ATOM 0 HZ PHE A 63 -9.911 -0.570 1.855 1.00 61.10 H new ATOM 1015 N ALA A 64 -11.523 2.113 -3.311 1.00 73.34 N ATOM 1016 CA ALA A 64 -11.934 3.469 -2.982 1.00 72.03 C ATOM 1017 C ALA A 64 -10.782 4.459 -3.189 1.00 23.03 C ATOM 1018 O ALA A 64 -10.067 4.811 -2.247 1.00 42.31 O ATOM 1019 CB ALA A 64 -12.465 3.522 -1.549 1.00 24.14 C ATOM 0 H ALA A 64 -10.540 1.915 -3.123 1.00 73.34 H new ATOM 0 HA ALA A 64 -12.738 3.764 -3.656 1.00 72.03 H new ATOM 0 HB1 ALA A 64 -12.770 4.541 -1.312 1.00 24.14 H new ATOM 0 HB2 ALA A 64 -13.322 2.855 -1.454 1.00 24.14 H new ATOM 0 HB3 ALA A 64 -11.682 3.208 -0.859 1.00 24.14 H new ATOM 1025 N ALA A 65 -10.574 4.862 -4.447 1.00 54.12 N ATOM 1026 CA ALA A 65 -9.512 5.809 -4.796 1.00 41.05 C ATOM 1027 C ALA A 65 -9.887 6.631 -6.028 1.00 75.13 C ATOM 1028 O ALA A 65 -9.046 7.319 -6.609 1.00 41.04 O ATOM 1029 CB ALA A 65 -8.206 5.064 -5.046 1.00 44.34 C ATOM 0 H ALA A 65 -11.129 4.545 -5.242 1.00 54.12 H new ATOM 0 HA ALA A 65 -9.382 6.493 -3.957 1.00 41.05 H new ATOM 0 HB1 ALA A 65 -7.424 5.778 -5.305 1.00 44.34 H new ATOM 0 HB2 ALA A 65 -7.919 4.521 -4.146 1.00 44.34 H new ATOM 0 HB3 ALA A 65 -8.340 4.360 -5.867 1.00 44.34 H new