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 53 THR OG1 : rot 180:sc= -0.0832 USER MOD Set 1.2: A 55 ASN : amide:sc= -0.0187 X(o=-0.1,f=-0.17) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 75:sc= 0.266 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 165:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0184 X(o=-0.018,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 1.33 (180deg=1.33) USER MOD Single : A 24 MET CE :methyl -119:sc= -1.22 (180deg=-2.12!) USER MOD Single : A 26 ASN : amide:sc= -0.103 K(o=-0.1,f=-0.75) USER MOD Single : A 28 ASN : amide:sc= -0.252 X(o=-0.25,f=0) USER MOD Single : A 34 MET CE :methyl -121:sc= -0.369 (180deg=-3.15!) USER MOD Single : A 38 MET CE :methyl 177:sc= 0 (180deg=-0.0229) USER MOD Single : A 43 LYS NZ :NH3+ -165:sc= 0.68 (180deg=0.333) USER MOD Single : A 45 THR OG1 : rot 70:sc= 0.644 USER MOD Single : A 48 LYS NZ :NH3+ 168:sc= 0.894 (180deg=0.656) USER MOD Single : A 57 TYR OH : rot 180:sc= -0.418 USER MOD ----------------------------------------------------------------- ATOM 63 N LEU A 4 -9.489 -0.274 4.241 1.00 35.11 N ATOM 64 CA LEU A 4 -8.360 0.636 4.088 1.00 75.04 C ATOM 65 C LEU A 4 -8.881 2.053 3.897 1.00 73.24 C ATOM 66 O LEU A 4 -9.975 2.231 3.344 1.00 40.23 O ATOM 67 CB LEU A 4 -7.542 0.229 2.856 1.00 63.12 C ATOM 68 CG LEU A 4 -7.010 -1.203 2.860 1.00 25.11 C ATOM 69 CD1 LEU A 4 -6.693 -1.660 1.453 1.00 4.14 C ATOM 70 CD2 LEU A 4 -5.769 -1.299 3.714 1.00 10.34 C ATOM 0 HA LEU A 4 -7.731 0.591 4.977 1.00 75.04 H new ATOM 0 HB2 LEU A 4 -8.162 0.365 1.970 1.00 63.12 H new ATOM 0 HB3 LEU A 4 -6.697 0.911 2.762 1.00 63.12 H new ATOM 0 HG LEU A 4 -7.783 -1.850 3.275 1.00 25.11 H new ATOM 0 HD11 LEU A 4 -6.316 -2.682 1.479 1.00 4.14 H new ATOM 0 HD12 LEU A 4 -7.597 -1.622 0.846 1.00 4.14 H new ATOM 0 HD13 LEU A 4 -5.937 -1.005 1.019 1.00 4.14 H new ATOM 0 HD21 LEU A 4 -5.401 -2.325 3.707 1.00 10.34 H new ATOM 0 HD22 LEU A 4 -5.001 -0.636 3.316 1.00 10.34 H new ATOM 0 HD23 LEU A 4 -6.007 -1.006 4.736 1.00 10.34 H new ATOM 82 N THR A 5 -8.128 3.067 4.339 1.00 3.33 N ATOM 83 CA THR A 5 -8.529 4.445 4.075 1.00 31.30 C ATOM 84 C THR A 5 -8.293 4.756 2.590 1.00 61.41 C ATOM 85 O THR A 5 -7.490 4.092 1.922 1.00 23.35 O ATOM 86 CB THR A 5 -7.826 5.485 5.023 1.00 70.04 C ATOM 87 OG1 THR A 5 -8.396 6.785 4.867 1.00 40.00 O ATOM 88 CG2 THR A 5 -6.342 5.611 4.774 1.00 22.31 C ATOM 0 H THR A 5 -7.262 2.961 4.867 1.00 3.33 H new ATOM 0 HA THR A 5 -9.591 4.543 4.298 1.00 31.30 H new ATOM 0 HB THR A 5 -7.983 5.102 6.031 1.00 70.04 H new ATOM 0 HG1 THR A 5 -7.944 7.414 5.467 1.00 40.00 H new ATOM 0 HG21 THR A 5 -5.919 6.344 5.461 1.00 22.31 H new ATOM 0 HG22 THR A 5 -5.863 4.645 4.934 1.00 22.31 H new ATOM 0 HG23 THR A 5 -6.172 5.935 3.747 1.00 22.31 H new ATOM 96 N ILE A 6 -9.031 5.739 2.086 1.00 14.31 N ATOM 97 CA ILE A 6 -9.049 6.101 0.665 1.00 32.12 C ATOM 98 C ILE A 6 -7.660 6.576 0.184 1.00 64.54 C ATOM 99 O ILE A 6 -7.303 6.389 -0.976 1.00 21.31 O ATOM 100 CB ILE A 6 -10.143 7.182 0.428 1.00 22.34 C ATOM 101 CG1 ILE A 6 -11.471 6.694 1.022 1.00 21.41 C ATOM 102 CG2 ILE A 6 -10.327 7.495 -1.054 1.00 22.41 C ATOM 103 CD1 ILE A 6 -12.540 7.752 1.103 1.00 42.33 C ATOM 0 H ILE A 6 -9.645 6.319 2.659 1.00 14.31 H new ATOM 0 HA ILE A 6 -9.293 5.218 0.074 1.00 32.12 H new ATOM 0 HB ILE A 6 -9.821 8.100 0.919 1.00 22.34 H new ATOM 0 HG12 ILE A 6 -11.842 5.865 0.420 1.00 21.41 H new ATOM 0 HG13 ILE A 6 -11.286 6.303 2.023 1.00 21.41 H new ATOM 0 HG21 ILE A 6 -11.100 8.254 -1.172 1.00 22.41 H new ATOM 0 HG22 ILE A 6 -9.389 7.865 -1.467 1.00 22.41 H new ATOM 0 HG23 ILE A 6 -10.624 6.589 -1.583 1.00 22.41 H new ATOM 0 HD11 ILE A 6 -13.445 7.323 1.534 1.00 42.33 H new ATOM 0 HD12 ILE A 6 -12.193 8.573 1.731 1.00 42.33 H new ATOM 0 HD13 ILE A 6 -12.757 8.127 0.103 1.00 42.33 H new ATOM 115 N GLU A 7 -6.866 7.121 1.112 1.00 4.22 N ATOM 116 CA GLU A 7 -5.495 7.556 0.831 1.00 63.05 C ATOM 117 C GLU A 7 -4.541 6.366 0.661 1.00 44.15 C ATOM 118 O GLU A 7 -3.633 6.424 -0.170 1.00 12.01 O ATOM 119 CB GLU A 7 -4.997 8.463 1.954 1.00 42.22 C ATOM 120 CG GLU A 7 -5.839 9.708 2.131 1.00 31.40 C ATOM 121 CD GLU A 7 -5.356 10.585 3.256 1.00 11.42 C ATOM 122 OE1 GLU A 7 -4.481 11.439 3.017 1.00 62.14 O ATOM 123 OE2 GLU A 7 -5.858 10.434 4.382 1.00 3.15 O ATOM 0 H GLU A 7 -7.156 7.273 2.078 1.00 4.22 H new ATOM 0 HA GLU A 7 -5.509 8.107 -0.109 1.00 63.05 H new ATOM 0 HB2 GLU A 7 -4.988 7.902 2.889 1.00 42.22 H new ATOM 0 HB3 GLU A 7 -3.967 8.755 1.747 1.00 42.22 H new ATOM 0 HG2 GLU A 7 -5.833 10.280 1.203 1.00 31.40 H new ATOM 0 HG3 GLU A 7 -6.872 9.418 2.321 1.00 31.40 H new ATOM 130 N GLU A 8 -4.767 5.284 1.425 1.00 24.32 N ATOM 131 CA GLU A 8 -3.943 4.072 1.331 1.00 22.52 C ATOM 132 C GLU A 8 -4.246 3.308 0.060 1.00 23.31 C ATOM 133 O GLU A 8 -3.346 2.740 -0.540 1.00 22.30 O ATOM 134 CB GLU A 8 -4.164 3.142 2.516 1.00 22.13 C ATOM 135 CG GLU A 8 -3.642 3.698 3.813 1.00 31.44 C ATOM 136 CD GLU A 8 -3.910 2.797 4.984 1.00 22.23 C ATOM 137 OE1 GLU A 8 -5.085 2.465 5.239 1.00 11.41 O ATOM 138 OE2 GLU A 8 -2.942 2.434 5.668 1.00 34.41 O ATOM 0 H GLU A 8 -5.516 5.226 2.115 1.00 24.32 H new ATOM 0 HA GLU A 8 -2.905 4.404 1.328 1.00 22.52 H new ATOM 0 HB2 GLU A 8 -5.231 2.941 2.618 1.00 22.13 H new ATOM 0 HB3 GLU A 8 -3.678 2.187 2.316 1.00 22.13 H new ATOM 0 HG2 GLU A 8 -2.568 3.863 3.726 1.00 31.44 H new ATOM 0 HG3 GLU A 8 -4.100 4.670 3.996 1.00 31.44 H new ATOM 145 N THR A 9 -5.513 3.325 -0.347 1.00 44.04 N ATOM 146 CA THR A 9 -5.949 2.674 -1.570 1.00 12.03 C ATOM 147 C THR A 9 -5.484 3.474 -2.807 1.00 24.23 C ATOM 148 O THR A 9 -5.247 2.908 -3.874 1.00 34.22 O ATOM 149 CB THR A 9 -7.478 2.480 -1.568 1.00 64.32 C ATOM 150 OG1 THR A 9 -7.908 2.005 -0.286 1.00 54.31 O ATOM 151 CG2 THR A 9 -7.885 1.466 -2.620 1.00 32.11 C ATOM 0 H THR A 9 -6.262 3.791 0.164 1.00 44.04 H new ATOM 0 HA THR A 9 -5.490 1.687 -1.620 1.00 12.03 H new ATOM 0 HB THR A 9 -7.944 3.441 -1.787 1.00 64.32 H new ATOM 0 HG1 THR A 9 -7.891 2.743 0.359 1.00 54.31 H new ATOM 0 HG21 THR A 9 -8.968 1.341 -2.605 1.00 32.11 H new ATOM 0 HG22 THR A 9 -7.574 1.817 -3.604 1.00 32.11 H new ATOM 0 HG23 THR A 9 -7.406 0.510 -2.408 1.00 32.11 H new ATOM 159 N ASN A 10 -5.346 4.792 -2.632 1.00 63.44 N ATOM 160 CA ASN A 10 -4.722 5.669 -3.629 1.00 45.32 C ATOM 161 C ASN A 10 -3.237 5.344 -3.787 1.00 62.00 C ATOM 162 O ASN A 10 -2.730 5.333 -4.893 1.00 11.10 O ATOM 163 CB ASN A 10 -4.881 7.133 -3.209 1.00 44.52 C ATOM 164 CG ASN A 10 -4.352 8.131 -4.231 1.00 71.41 C ATOM 165 OD1 ASN A 10 -4.419 7.913 -5.441 1.00 31.33 O ATOM 166 ND2 ASN A 10 -3.825 9.245 -3.740 1.00 11.54 N ATOM 0 H ASN A 10 -5.664 5.281 -1.795 1.00 63.44 H new ATOM 0 HA ASN A 10 -5.219 5.505 -4.585 1.00 45.32 H new ATOM 0 HB2 ASN A 10 -5.937 7.337 -3.030 1.00 44.52 H new ATOM 0 HB3 ASN A 10 -4.362 7.287 -2.263 1.00 44.52 H new ATOM 0 HD21 ASN A 10 -3.458 9.957 -4.371 1.00 11.54 H new ATOM 0 HD22 ASN A 10 -3.787 9.390 -2.731 1.00 11.54 H new ATOM 173 N LEU A 11 -2.565 5.058 -2.674 1.00 43.32 N ATOM 174 CA LEU A 11 -1.146 4.685 -2.675 1.00 3.23 C ATOM 175 C LEU A 11 -0.933 3.324 -3.357 1.00 43.44 C ATOM 176 O LEU A 11 0.072 3.110 -4.045 1.00 12.52 O ATOM 177 CB LEU A 11 -0.628 4.655 -1.232 1.00 32.22 C ATOM 178 CG LEU A 11 0.843 4.281 -1.045 1.00 41.41 C ATOM 179 CD1 LEU A 11 1.755 5.304 -1.695 1.00 70.24 C ATOM 180 CD2 LEU A 11 1.156 4.160 0.426 1.00 11.34 C ATOM 0 H LEU A 11 -2.985 5.077 -1.745 1.00 43.32 H new ATOM 0 HA LEU A 11 -0.586 5.428 -3.243 1.00 3.23 H new ATOM 0 HB2 LEU A 11 -0.789 5.639 -0.791 1.00 32.22 H new ATOM 0 HB3 LEU A 11 -1.235 3.948 -0.666 1.00 32.22 H new ATOM 0 HG LEU A 11 1.018 3.321 -1.530 1.00 41.41 H new ATOM 0 HD11 LEU A 11 2.794 5.012 -1.546 1.00 70.24 H new ATOM 0 HD12 LEU A 11 1.542 5.355 -2.763 1.00 70.24 H new ATOM 0 HD13 LEU A 11 1.585 6.282 -1.244 1.00 70.24 H new ATOM 0 HD21 LEU A 11 2.205 3.893 0.554 1.00 11.34 H new ATOM 0 HD22 LEU A 11 0.961 5.112 0.919 1.00 11.34 H new ATOM 0 HD23 LEU A 11 0.528 3.387 0.869 1.00 11.34 H new ATOM 192 N LEU A 12 -1.913 2.433 -3.185 1.00 54.10 N ATOM 193 CA LEU A 12 -1.942 1.136 -3.856 1.00 73.34 C ATOM 194 C LEU A 12 -2.156 1.300 -5.362 1.00 23.03 C ATOM 195 O LEU A 12 -1.657 0.503 -6.139 1.00 71.50 O ATOM 196 CB LEU A 12 -3.050 0.259 -3.257 1.00 54.33 C ATOM 197 CG LEU A 12 -2.876 -0.108 -1.780 1.00 4.24 C ATOM 198 CD1 LEU A 12 -4.158 -0.704 -1.231 1.00 23.00 C ATOM 199 CD2 LEU A 12 -1.721 -1.078 -1.584 1.00 13.22 C ATOM 0 H LEU A 12 -2.712 2.595 -2.572 1.00 54.10 H new ATOM 0 HA LEU A 12 -0.978 0.651 -3.702 1.00 73.34 H new ATOM 0 HB2 LEU A 12 -4.002 0.776 -3.375 1.00 54.33 H new ATOM 0 HB3 LEU A 12 -3.114 -0.662 -3.837 1.00 54.33 H new ATOM 0 HG LEU A 12 -2.645 0.806 -1.233 1.00 4.24 H new ATOM 0 HD11 LEU A 12 -4.020 -0.960 -0.181 1.00 23.00 H new ATOM 0 HD12 LEU A 12 -4.966 0.022 -1.324 1.00 23.00 H new ATOM 0 HD13 LEU A 12 -4.411 -1.603 -1.793 1.00 23.00 H new ATOM 0 HD21 LEU A 12 -1.624 -1.319 -0.525 1.00 13.22 H new ATOM 0 HD22 LEU A 12 -1.913 -1.991 -2.148 1.00 13.22 H new ATOM 0 HD23 LEU A 12 -0.797 -0.620 -1.938 1.00 13.22 H new ATOM 211 N SER A 13 -2.916 2.333 -5.744 1.00 65.31 N ATOM 212 CA SER A 13 -3.146 2.692 -7.144 1.00 51.52 C ATOM 213 C SER A 13 -1.900 3.310 -7.806 1.00 33.12 C ATOM 214 O SER A 13 -1.641 3.055 -8.984 1.00 24.42 O ATOM 215 CB SER A 13 -4.332 3.664 -7.240 1.00 12.33 C ATOM 216 OG SER A 13 -4.692 3.912 -8.587 1.00 74.51 O ATOM 0 H SER A 13 -3.392 2.947 -5.083 1.00 65.31 H new ATOM 0 HA SER A 13 -3.372 1.773 -7.685 1.00 51.52 H new ATOM 0 HB2 SER A 13 -5.187 3.251 -6.704 1.00 12.33 H new ATOM 0 HB3 SER A 13 -4.074 4.604 -6.752 1.00 12.33 H new ATOM 0 HG SER A 13 -5.450 4.532 -8.614 1.00 74.51 H new ATOM 222 N ILE A 14 -1.140 4.122 -7.049 1.00 50.21 N ATOM 223 CA ILE A 14 0.060 4.804 -7.569 1.00 24.24 C ATOM 224 C ILE A 14 1.181 3.794 -7.854 1.00 2.52 C ATOM 225 O ILE A 14 1.801 3.818 -8.920 1.00 62.32 O ATOM 226 CB ILE A 14 0.562 5.901 -6.581 1.00 40.11 C ATOM 227 CG1 ILE A 14 -0.516 6.972 -6.396 1.00 42.14 C ATOM 228 CG2 ILE A 14 1.859 6.557 -7.075 1.00 20.52 C ATOM 229 CD1 ILE A 14 -0.255 7.922 -5.250 1.00 63.40 C ATOM 0 H ILE A 14 -1.337 4.323 -6.069 1.00 50.21 H new ATOM 0 HA ILE A 14 -0.218 5.291 -8.504 1.00 24.24 H new ATOM 0 HB ILE A 14 0.769 5.417 -5.627 1.00 40.11 H new ATOM 0 HG12 ILE A 14 -0.603 7.547 -7.318 1.00 42.14 H new ATOM 0 HG13 ILE A 14 -1.476 6.481 -6.235 1.00 42.14 H new ATOM 0 HG21 ILE A 14 2.178 7.316 -6.361 1.00 20.52 H new ATOM 0 HG22 ILE A 14 2.637 5.799 -7.171 1.00 20.52 H new ATOM 0 HG23 ILE A 14 1.685 7.022 -8.045 1.00 20.52 H new ATOM 0 HD11 ILE A 14 -1.065 8.649 -5.188 1.00 63.40 H new ATOM 0 HD12 ILE A 14 -0.199 7.360 -4.317 1.00 63.40 H new ATOM 0 HD13 ILE A 14 0.688 8.443 -5.417 1.00 63.40 H new ATOM 241 N TYR A 15 1.401 2.884 -6.913 1.00 51.20 N ATOM 242 CA TYR A 15 2.474 1.906 -7.023 1.00 72.44 C ATOM 243 C TYR A 15 1.945 0.539 -7.449 1.00 62.20 C ATOM 244 O TYR A 15 2.561 -0.490 -7.150 1.00 2.23 O ATOM 245 CB TYR A 15 3.235 1.816 -5.692 1.00 4.12 C ATOM 246 CG TYR A 15 4.125 3.015 -5.438 1.00 1.10 C ATOM 247 CD1 TYR A 15 5.415 3.053 -5.941 1.00 12.24 C ATOM 248 CD2 TYR A 15 3.675 4.111 -4.713 1.00 62.23 C ATOM 249 CE1 TYR A 15 6.234 4.143 -5.736 1.00 72.31 C ATOM 250 CE2 TYR A 15 4.487 5.209 -4.509 1.00 42.04 C ATOM 251 CZ TYR A 15 5.768 5.217 -5.021 1.00 44.23 C ATOM 252 OH TYR A 15 6.581 6.308 -4.825 1.00 41.42 O ATOM 0 H TYR A 15 0.846 2.804 -6.061 1.00 51.20 H new ATOM 0 HA TYR A 15 3.163 2.237 -7.800 1.00 72.44 H new ATOM 0 HB2 TYR A 15 2.519 1.722 -4.876 1.00 4.12 H new ATOM 0 HB3 TYR A 15 3.843 0.911 -5.688 1.00 4.12 H new ATOM 0 HD1 TYR A 15 5.787 2.211 -6.506 1.00 12.24 H new ATOM 0 HD2 TYR A 15 2.676 4.104 -4.303 1.00 62.23 H new ATOM 0 HE1 TYR A 15 7.237 4.151 -6.136 1.00 72.31 H new ATOM 0 HE2 TYR A 15 4.121 6.058 -3.951 1.00 42.04 H new ATOM 0 HH TYR A 15 6.042 7.067 -4.518 1.00 41.42 H new ATOM 262 N ASN A 16 0.824 0.546 -8.190 1.00 44.41 N ATOM 263 CA ASN A 16 0.183 -0.680 -8.674 1.00 35.12 C ATOM 264 C ASN A 16 0.998 -1.289 -9.805 1.00 2.03 C ATOM 265 O ASN A 16 0.958 -0.819 -10.941 1.00 4.50 O ATOM 266 CB ASN A 16 -1.254 -0.390 -9.135 1.00 45.20 C ATOM 267 CG ASN A 16 -2.072 -1.647 -9.346 1.00 42.21 C ATOM 268 OD1 ASN A 16 -2.185 -2.152 -10.464 1.00 75.22 O ATOM 269 ND2 ASN A 16 -2.642 -2.171 -8.270 1.00 62.32 N ATOM 0 H ASN A 16 0.341 1.401 -8.467 1.00 44.41 H new ATOM 0 HA ASN A 16 0.139 -1.398 -7.855 1.00 35.12 H new ATOM 0 HB2 ASN A 16 -1.748 0.238 -8.394 1.00 45.20 H new ATOM 0 HB3 ASN A 16 -1.224 0.178 -10.065 1.00 45.20 H new ATOM 0 HD21 ASN A 16 -3.198 -3.022 -8.351 1.00 62.32 H new ATOM 0 HD22 ASN A 16 -2.525 -1.723 -7.361 1.00 62.32 H new ATOM 276 N GLU A 17 1.774 -2.305 -9.461 1.00 52.34 N ATOM 277 CA GLU A 17 2.699 -2.912 -10.393 1.00 12.42 C ATOM 278 C GLU A 17 2.299 -4.351 -10.722 1.00 42.33 C ATOM 279 O GLU A 17 1.874 -4.639 -11.842 1.00 53.33 O ATOM 280 CB GLU A 17 4.108 -2.856 -9.797 1.00 71.33 C ATOM 281 CG GLU A 17 5.201 -3.356 -10.717 1.00 21.41 C ATOM 282 CD GLU A 17 6.507 -3.520 -9.992 1.00 54.12 C ATOM 283 OE1 GLU A 17 7.280 -2.554 -9.922 1.00 11.12 O ATOM 284 OE2 GLU A 17 6.762 -4.626 -9.485 1.00 62.30 O ATOM 0 H GLU A 17 1.778 -2.727 -8.532 1.00 52.34 H new ATOM 0 HA GLU A 17 2.677 -2.357 -11.331 1.00 12.42 H new ATOM 0 HB2 GLU A 17 4.329 -1.826 -9.517 1.00 71.33 H new ATOM 0 HB3 GLU A 17 4.124 -3.446 -8.880 1.00 71.33 H new ATOM 0 HG2 GLU A 17 4.903 -4.311 -11.150 1.00 21.41 H new ATOM 0 HG3 GLU A 17 5.329 -2.657 -11.543 1.00 21.41 H new ATOM 291 N GLY A 18 2.427 -5.243 -9.744 1.00 32.32 N ATOM 292 CA GLY A 18 2.171 -6.647 -9.981 1.00 21.20 C ATOM 293 C GLY A 18 1.587 -7.323 -8.769 1.00 10.14 C ATOM 294 O GLY A 18 2.223 -8.192 -8.173 1.00 34.13 O ATOM 0 H GLY A 18 2.705 -5.014 -8.789 1.00 32.32 H new ATOM 0 HA2 GLY A 18 1.486 -6.754 -10.822 1.00 21.20 H new ATOM 0 HA3 GLY A 18 3.100 -7.143 -10.261 1.00 21.20 H new ATOM 298 N GLY A 19 0.394 -6.891 -8.387 1.00 13.31 N ATOM 299 CA GLY A 19 -0.295 -7.475 -7.248 1.00 13.10 C ATOM 300 C GLY A 19 0.219 -6.933 -5.933 1.00 23.41 C ATOM 301 O GLY A 19 0.808 -5.859 -5.903 1.00 51.32 O ATOM 0 H GLY A 19 -0.116 -6.138 -8.850 1.00 13.31 H new ATOM 0 HA2 GLY A 19 -1.363 -7.275 -7.329 1.00 13.10 H new ATOM 0 HA3 GLY A 19 -0.172 -8.558 -7.266 1.00 13.10 H new ATOM 305 N LYS A 20 0.021 -7.688 -4.851 1.00 3.02 N ATOM 306 CA LYS A 20 0.458 -7.281 -3.515 1.00 50.51 C ATOM 307 C LYS A 20 1.983 -7.300 -3.394 1.00 11.42 C ATOM 308 O LYS A 20 2.556 -6.465 -2.698 1.00 63.40 O ATOM 309 CB LYS A 20 -0.169 -8.189 -2.448 1.00 72.22 C ATOM 310 CG LYS A 20 0.212 -7.829 -1.017 1.00 20.13 C ATOM 311 CD LYS A 20 -0.156 -8.935 -0.066 1.00 63.12 C ATOM 312 CE LYS A 20 0.860 -9.048 1.060 1.00 61.30 C ATOM 313 NZ LYS A 20 0.658 -10.276 1.865 1.00 53.11 N ATOM 0 H LYS A 20 -0.445 -8.595 -4.876 1.00 3.02 H new ATOM 0 HA LYS A 20 0.122 -6.257 -3.354 1.00 50.51 H new ATOM 0 HB2 LYS A 20 -1.254 -8.148 -2.544 1.00 72.22 H new ATOM 0 HB3 LYS A 20 0.129 -9.219 -2.643 1.00 72.22 H new ATOM 0 HG2 LYS A 20 1.283 -7.637 -0.960 1.00 20.13 H new ATOM 0 HG3 LYS A 20 -0.293 -6.909 -0.723 1.00 20.13 H new ATOM 0 HD2 LYS A 20 -1.146 -8.747 0.350 1.00 63.12 H new ATOM 0 HD3 LYS A 20 -0.212 -9.880 -0.606 1.00 63.12 H new ATOM 0 HE2 LYS A 20 1.867 -9.049 0.642 1.00 61.30 H new ATOM 0 HE3 LYS A 20 0.784 -8.174 1.706 1.00 61.30 H new ATOM 0 HZ1 LYS A 20 1.348 -10.299 2.642 1.00 53.11 H new ATOM 0 HZ2 LYS A 20 -0.305 -10.279 2.257 1.00 53.11 H new ATOM 0 HZ3 LYS A 20 0.789 -11.112 1.261 1.00 53.11 H new ATOM 327 N ARG A 21 2.641 -8.237 -4.081 1.00 25.21 N ATOM 328 CA ARG A 21 4.094 -8.297 -4.070 1.00 0.41 C ATOM 329 C ARG A 21 4.716 -7.191 -4.892 1.00 42.45 C ATOM 330 O ARG A 21 5.650 -6.573 -4.428 1.00 55.15 O ATOM 331 CB ARG A 21 4.617 -9.664 -4.498 1.00 21.13 C ATOM 332 CG ARG A 21 4.736 -10.621 -3.332 1.00 24.14 C ATOM 333 CD ARG A 21 5.692 -10.069 -2.290 1.00 0.24 C ATOM 334 NE ARG A 21 5.519 -10.700 -0.991 1.00 41.24 N ATOM 335 CZ ARG A 21 6.088 -10.266 0.140 1.00 60.14 C ATOM 336 NH1 ARG A 21 6.862 -9.187 0.144 1.00 20.22 N ATOM 337 NH2 ARG A 21 5.868 -10.910 1.271 1.00 65.22 N ATOM 0 H ARG A 21 2.190 -8.957 -4.646 1.00 25.21 H new ATOM 0 HA ARG A 21 4.399 -8.143 -3.035 1.00 0.41 H new ATOM 0 HB2 ARG A 21 3.949 -10.088 -5.247 1.00 21.13 H new ATOM 0 HB3 ARG A 21 5.592 -9.546 -4.970 1.00 21.13 H new ATOM 0 HG2 ARG A 21 3.755 -10.784 -2.885 1.00 24.14 H new ATOM 0 HG3 ARG A 21 5.091 -11.590 -3.683 1.00 24.14 H new ATOM 0 HD2 ARG A 21 6.718 -10.215 -2.628 1.00 0.24 H new ATOM 0 HD3 ARG A 21 5.538 -8.994 -2.193 1.00 0.24 H new ATOM 0 HE ARG A 21 4.925 -11.528 -0.939 1.00 41.24 H new ATOM 0 HH11 ARG A 21 7.030 -8.677 -0.723 1.00 20.22 H new ATOM 0 HH12 ARG A 21 7.289 -8.869 1.014 1.00 20.22 H new ATOM 0 HH21 ARG A 21 5.267 -11.734 1.280 1.00 65.22 H new ATOM 0 HH22 ARG A 21 6.299 -10.584 2.136 1.00 65.22 H new ATOM 351 N GLY A 22 4.182 -6.918 -6.080 1.00 1.15 N ATOM 352 CA GLY A 22 4.649 -5.777 -6.873 1.00 33.25 C ATOM 353 C GLY A 22 4.388 -4.435 -6.194 1.00 20.34 C ATOM 354 O GLY A 22 5.111 -3.476 -6.430 1.00 54.13 O ATOM 0 H GLY A 22 3.435 -7.461 -6.513 1.00 1.15 H new ATOM 0 HA2 GLY A 22 5.718 -5.883 -7.058 1.00 33.25 H new ATOM 0 HA3 GLY A 22 4.154 -5.789 -7.844 1.00 33.25 H new ATOM 358 N LEU A 23 3.348 -4.379 -5.357 1.00 5.24 N ATOM 359 CA LEU A 23 3.091 -3.232 -4.487 1.00 44.31 C ATOM 360 C LEU A 23 4.167 -3.102 -3.408 1.00 11.13 C ATOM 361 O LEU A 23 4.799 -2.061 -3.311 1.00 52.44 O ATOM 362 CB LEU A 23 1.711 -3.354 -3.815 1.00 72.22 C ATOM 363 CG LEU A 23 0.619 -2.418 -4.337 1.00 14.43 C ATOM 364 CD1 LEU A 23 1.012 -0.966 -4.135 1.00 71.52 C ATOM 365 CD2 LEU A 23 0.318 -2.686 -5.800 1.00 54.30 C ATOM 0 H LEU A 23 2.662 -5.128 -5.265 1.00 5.24 H new ATOM 0 HA LEU A 23 3.110 -2.340 -5.114 1.00 44.31 H new ATOM 0 HB2 LEU A 23 1.365 -4.381 -3.929 1.00 72.22 H new ATOM 0 HB3 LEU A 23 1.833 -3.175 -2.747 1.00 72.22 H new ATOM 0 HG LEU A 23 -0.287 -2.615 -3.764 1.00 14.43 H new ATOM 0 HD11 LEU A 23 0.221 -0.319 -4.514 1.00 71.52 H new ATOM 0 HD12 LEU A 23 1.161 -0.774 -3.072 1.00 71.52 H new ATOM 0 HD13 LEU A 23 1.937 -0.761 -4.674 1.00 71.52 H new ATOM 0 HD21 LEU A 23 -0.462 -2.005 -6.142 1.00 54.30 H new ATOM 0 HD22 LEU A 23 1.220 -2.530 -6.392 1.00 54.30 H new ATOM 0 HD23 LEU A 23 -0.021 -3.715 -5.919 1.00 54.30 H new ATOM 377 N MET A 24 4.388 -4.180 -2.642 1.00 73.31 N ATOM 378 CA MET A 24 5.310 -4.182 -1.493 1.00 13.43 C ATOM 379 C MET A 24 6.756 -3.949 -1.892 1.00 20.14 C ATOM 380 O MET A 24 7.435 -3.157 -1.258 1.00 21.15 O ATOM 381 CB MET A 24 5.211 -5.494 -0.709 1.00 41.33 C ATOM 382 CG MET A 24 4.069 -5.519 0.283 1.00 34.42 C ATOM 383 SD MET A 24 4.103 -6.962 1.357 1.00 60.20 S ATOM 384 CE MET A 24 3.000 -6.419 2.659 1.00 24.21 C ATOM 0 H MET A 24 3.932 -5.078 -2.801 1.00 73.31 H new ATOM 0 HA MET A 24 4.999 -3.349 -0.863 1.00 13.43 H new ATOM 0 HB2 MET A 24 5.090 -6.319 -1.411 1.00 41.33 H new ATOM 0 HB3 MET A 24 6.148 -5.662 -0.177 1.00 41.33 H new ATOM 0 HG2 MET A 24 4.106 -4.617 0.894 1.00 34.42 H new ATOM 0 HG3 MET A 24 3.124 -5.498 -0.259 1.00 34.42 H new ATOM 0 HE1 MET A 24 3.539 -6.394 3.606 1.00 24.21 H new ATOM 0 HE2 MET A 24 2.627 -5.421 2.427 1.00 24.21 H new ATOM 0 HE3 MET A 24 2.161 -7.111 2.738 1.00 24.21 H new ATOM 394 N GLU A 25 7.210 -4.617 -2.950 1.00 31.55 N ATOM 395 CA GLU A 25 8.601 -4.532 -3.403 1.00 31.14 C ATOM 396 C GLU A 25 8.929 -3.147 -3.981 1.00 14.13 C ATOM 397 O GLU A 25 10.028 -2.629 -3.767 1.00 13.13 O ATOM 398 CB GLU A 25 8.885 -5.632 -4.439 1.00 63.32 C ATOM 399 CG GLU A 25 8.664 -7.061 -3.940 1.00 33.14 C ATOM 400 CD GLU A 25 9.316 -7.368 -2.612 1.00 33.34 C ATOM 401 OE1 GLU A 25 10.533 -7.640 -2.587 1.00 61.42 O ATOM 402 OE2 GLU A 25 8.604 -7.367 -1.588 1.00 31.42 O ATOM 0 H GLU A 25 6.627 -5.232 -3.518 1.00 31.55 H new ATOM 0 HA GLU A 25 9.245 -4.682 -2.537 1.00 31.14 H new ATOM 0 HB2 GLU A 25 8.250 -5.464 -5.309 1.00 63.32 H new ATOM 0 HB3 GLU A 25 9.917 -5.536 -4.775 1.00 63.32 H new ATOM 0 HG2 GLU A 25 7.592 -7.241 -3.855 1.00 33.14 H new ATOM 0 HG3 GLU A 25 9.046 -7.757 -4.687 1.00 33.14 H new ATOM 409 N ASN A 26 7.959 -2.547 -4.678 1.00 22.54 N ATOM 410 CA ASN A 26 8.119 -1.202 -5.247 1.00 64.20 C ATOM 411 C ASN A 26 8.124 -0.158 -4.127 1.00 52.42 C ATOM 412 O ASN A 26 9.001 0.691 -4.094 1.00 54.42 O ATOM 413 CB ASN A 26 6.986 -0.915 -6.252 1.00 23.02 C ATOM 414 CG ASN A 26 7.279 0.216 -7.239 1.00 75.43 C ATOM 415 OD1 ASN A 26 7.986 1.177 -6.946 1.00 5.21 O ATOM 416 ND2 ASN A 26 6.730 0.098 -8.433 1.00 65.21 N ATOM 0 H ASN A 26 7.051 -2.972 -4.863 1.00 22.54 H new ATOM 0 HA ASN A 26 9.071 -1.148 -5.776 1.00 64.20 H new ATOM 0 HB2 ASN A 26 6.778 -1.825 -6.815 1.00 23.02 H new ATOM 0 HB3 ASN A 26 6.080 -0.670 -5.697 1.00 23.02 H new ATOM 0 HD21 ASN A 26 6.888 0.816 -9.140 1.00 65.21 H new ATOM 0 HD22 ASN A 26 6.147 -0.711 -8.649 1.00 65.21 H new ATOM 423 N ILE A 27 7.171 -0.278 -3.195 1.00 74.55 N ATOM 424 CA ILE A 27 7.034 0.643 -2.056 1.00 31.13 C ATOM 425 C ILE A 27 8.268 0.619 -1.131 1.00 2.31 C ATOM 426 O ILE A 27 8.742 1.681 -0.728 1.00 30.12 O ATOM 427 CB ILE A 27 5.712 0.344 -1.264 1.00 32.23 C ATOM 428 CG1 ILE A 27 4.506 0.902 -2.046 1.00 14.24 C ATOM 429 CG2 ILE A 27 5.733 0.903 0.159 1.00 65.14 C ATOM 430 CD1 ILE A 27 3.149 0.602 -1.427 1.00 54.12 C ATOM 0 H ILE A 27 6.470 -1.019 -3.208 1.00 74.55 H new ATOM 0 HA ILE A 27 6.972 1.655 -2.457 1.00 31.13 H new ATOM 0 HB ILE A 27 5.625 -0.738 -1.168 1.00 32.23 H new ATOM 0 HG12 ILE A 27 4.618 1.983 -2.136 1.00 14.24 H new ATOM 0 HG13 ILE A 27 4.526 0.495 -3.057 1.00 14.24 H new ATOM 0 HG21 ILE A 27 4.793 0.665 0.657 1.00 65.14 H new ATOM 0 HG22 ILE A 27 6.560 0.458 0.713 1.00 65.14 H new ATOM 0 HG23 ILE A 27 5.861 1.985 0.123 1.00 65.14 H new ATOM 0 HD11 ILE A 27 2.363 1.034 -2.047 1.00 54.12 H new ATOM 0 HD12 ILE A 27 3.009 -0.477 -1.363 1.00 54.12 H new ATOM 0 HD13 ILE A 27 3.102 1.034 -0.427 1.00 54.12 H new ATOM 442 N ASN A 28 8.805 -0.581 -0.857 1.00 71.22 N ATOM 443 CA ASN A 28 9.979 -0.763 0.021 1.00 24.51 C ATOM 444 C ASN A 28 11.208 -0.029 -0.502 1.00 43.52 C ATOM 445 O ASN A 28 11.913 0.626 0.262 1.00 33.23 O ATOM 446 CB ASN A 28 10.324 -2.248 0.179 1.00 2.14 C ATOM 447 CG ASN A 28 9.619 -2.936 1.339 1.00 3.43 C ATOM 448 OD1 ASN A 28 10.160 -3.864 1.927 1.00 35.44 O ATOM 449 ND2 ASN A 28 8.411 -2.506 1.672 1.00 40.02 N ATOM 0 H ASN A 28 8.439 -1.454 -1.237 1.00 71.22 H new ATOM 0 HA ASN A 28 9.705 -0.341 0.988 1.00 24.51 H new ATOM 0 HB2 ASN A 28 10.070 -2.768 -0.745 1.00 2.14 H new ATOM 0 HB3 ASN A 28 11.401 -2.346 0.314 1.00 2.14 H new ATOM 0 HD21 ASN A 28 7.905 -2.950 2.438 1.00 40.02 H new ATOM 0 HD22 ASN A 28 7.987 -1.730 1.163 1.00 40.02 H new ATOM 456 N ALA A 29 11.431 -0.117 -1.809 1.00 30.24 N ATOM 457 CA ALA A 29 12.604 0.482 -2.436 1.00 45.41 C ATOM 458 C ALA A 29 12.422 1.981 -2.682 1.00 72.35 C ATOM 459 O ALA A 29 13.394 2.737 -2.682 1.00 23.13 O ATOM 460 CB ALA A 29 12.915 -0.235 -3.737 1.00 21.23 C ATOM 0 H ALA A 29 10.811 -0.601 -2.458 1.00 30.24 H new ATOM 0 HA ALA A 29 13.443 0.369 -1.749 1.00 45.41 H new ATOM 0 HB1 ALA A 29 13.792 0.217 -4.201 1.00 21.23 H new ATOM 0 HB2 ALA A 29 13.113 -1.287 -3.534 1.00 21.23 H new ATOM 0 HB3 ALA A 29 12.063 -0.150 -4.412 1.00 21.23 H new ATOM 466 N ALA A 30 11.171 2.410 -2.850 1.00 31.13 N ATOM 467 CA ALA A 30 10.865 3.794 -3.199 1.00 62.11 C ATOM 468 C ALA A 30 10.490 4.651 -1.989 1.00 22.41 C ATOM 469 O ALA A 30 10.044 5.774 -2.170 1.00 63.35 O ATOM 470 CB ALA A 30 9.753 3.843 -4.243 1.00 74.31 C ATOM 0 H ALA A 30 10.350 1.813 -2.749 1.00 31.13 H new ATOM 0 HA ALA A 30 11.779 4.219 -3.613 1.00 62.11 H new ATOM 0 HB1 ALA A 30 9.535 4.881 -4.494 1.00 74.31 H new ATOM 0 HB2 ALA A 30 10.072 3.312 -5.140 1.00 74.31 H new ATOM 0 HB3 ALA A 30 8.856 3.371 -3.842 1.00 74.31 H new ATOM 476 N LEU A 31 10.706 4.136 -0.768 1.00 12.42 N ATOM 477 CA LEU A 31 10.438 4.890 0.476 1.00 12.31 C ATOM 478 C LEU A 31 11.211 6.236 0.593 1.00 73.00 C ATOM 479 O LEU A 31 10.594 7.235 0.967 1.00 62.12 O ATOM 480 CB LEU A 31 10.692 4.024 1.723 1.00 14.23 C ATOM 481 CG LEU A 31 9.635 2.962 2.032 1.00 63.23 C ATOM 482 CD1 LEU A 31 10.063 2.114 3.219 1.00 14.22 C ATOM 483 CD2 LEU A 31 8.291 3.613 2.316 1.00 52.13 C ATOM 0 H LEU A 31 11.068 3.195 -0.611 1.00 12.42 H new ATOM 0 HA LEU A 31 9.381 5.150 0.421 1.00 12.31 H new ATOM 0 HB2 LEU A 31 11.654 3.526 1.604 1.00 14.23 H new ATOM 0 HB3 LEU A 31 10.779 4.683 2.587 1.00 14.23 H new ATOM 0 HG LEU A 31 9.534 2.318 1.159 1.00 63.23 H new ATOM 0 HD11 LEU A 31 9.299 1.364 3.425 1.00 14.22 H new ATOM 0 HD12 LEU A 31 11.006 1.618 2.991 1.00 14.22 H new ATOM 0 HD13 LEU A 31 10.191 2.751 4.094 1.00 14.22 H new ATOM 0 HD21 LEU A 31 7.552 2.842 2.534 1.00 52.13 H new ATOM 0 HD22 LEU A 31 8.383 4.279 3.174 1.00 52.13 H new ATOM 0 HD23 LEU A 31 7.973 4.185 1.445 1.00 52.13 H new ATOM 495 N PRO A 32 12.560 6.323 0.298 1.00 23.12 N ATOM 496 CA PRO A 32 13.269 7.619 0.269 1.00 22.23 C ATOM 497 C PRO A 32 12.877 8.521 -0.916 1.00 43.20 C ATOM 498 O PRO A 32 13.213 9.704 -0.934 1.00 61.21 O ATOM 499 CB PRO A 32 14.741 7.223 0.155 1.00 0.41 C ATOM 500 CG PRO A 32 14.727 5.886 -0.487 1.00 52.55 C ATOM 501 CD PRO A 32 13.511 5.207 0.048 1.00 75.31 C ATOM 0 HA PRO A 32 13.024 8.209 1.152 1.00 22.23 H new ATOM 0 HB2 PRO A 32 15.299 7.943 -0.444 1.00 0.41 H new ATOM 0 HB3 PRO A 32 15.217 7.186 1.135 1.00 0.41 H new ATOM 0 HG2 PRO A 32 14.685 5.971 -1.573 1.00 52.55 H new ATOM 0 HG3 PRO A 32 15.630 5.324 -0.246 1.00 52.55 H new ATOM 0 HD2 PRO A 32 13.107 4.490 -0.666 1.00 75.31 H new ATOM 0 HD3 PRO A 32 13.731 4.656 0.963 1.00 75.31 H new ATOM 509 N PHE A 33 12.163 7.959 -1.894 1.00 11.12 N ATOM 510 CA PHE A 33 11.759 8.695 -3.089 1.00 60.11 C ATOM 511 C PHE A 33 10.332 9.231 -2.954 1.00 4.02 C ATOM 512 O PHE A 33 9.874 10.006 -3.796 1.00 75.51 O ATOM 513 CB PHE A 33 11.864 7.803 -4.336 1.00 41.04 C ATOM 514 CG PHE A 33 13.234 7.223 -4.563 1.00 63.13 C ATOM 515 CD1 PHE A 33 14.276 8.015 -5.019 1.00 65.54 C ATOM 516 CD2 PHE A 33 13.479 5.882 -4.315 1.00 12.42 C ATOM 517 CE1 PHE A 33 15.532 7.477 -5.220 1.00 45.34 C ATOM 518 CE2 PHE A 33 14.731 5.340 -4.515 1.00 13.31 C ATOM 519 CZ PHE A 33 15.760 6.138 -4.969 1.00 31.13 C ATOM 0 H PHE A 33 11.852 6.988 -1.879 1.00 11.12 H new ATOM 0 HA PHE A 33 12.437 9.542 -3.199 1.00 60.11 H new ATOM 0 HB2 PHE A 33 11.146 6.988 -4.248 1.00 41.04 H new ATOM 0 HB3 PHE A 33 11.578 8.386 -5.212 1.00 41.04 H new ATOM 0 HD1 PHE A 33 14.104 9.062 -5.219 1.00 65.54 H new ATOM 0 HD2 PHE A 33 12.677 5.252 -3.960 1.00 12.42 H new ATOM 0 HE1 PHE A 33 16.337 8.104 -5.574 1.00 45.34 H new ATOM 0 HE2 PHE A 33 14.905 4.293 -4.317 1.00 13.31 H new ATOM 0 HZ PHE A 33 16.742 5.717 -5.128 1.00 31.13 H new ATOM 529 N MET A 34 9.641 8.823 -1.887 1.00 52.42 N ATOM 530 CA MET A 34 8.262 9.239 -1.635 1.00 44.12 C ATOM 531 C MET A 34 8.196 10.599 -0.956 1.00 41.22 C ATOM 532 O MET A 34 9.135 11.022 -0.272 1.00 44.34 O ATOM 533 CB MET A 34 7.529 8.221 -0.756 1.00 73.35 C ATOM 534 CG MET A 34 7.207 6.918 -1.449 1.00 41.52 C ATOM 535 SD MET A 34 6.498 5.700 -0.331 1.00 4.43 S ATOM 536 CE MET A 34 6.394 4.289 -1.418 1.00 42.10 C ATOM 0 H MET A 34 10.021 8.197 -1.177 1.00 52.42 H new ATOM 0 HA MET A 34 7.778 9.303 -2.610 1.00 44.12 H new ATOM 0 HB2 MET A 34 8.140 8.011 0.122 1.00 73.35 H new ATOM 0 HB3 MET A 34 6.601 8.668 -0.399 1.00 73.35 H new ATOM 0 HG2 MET A 34 6.509 7.107 -2.265 1.00 41.52 H new ATOM 0 HG3 MET A 34 8.116 6.513 -1.894 1.00 41.52 H new ATOM 0 HE1 MET A 34 5.357 3.961 -1.490 1.00 42.10 H new ATOM 0 HE2 MET A 34 6.757 4.565 -2.408 1.00 42.10 H new ATOM 0 HE3 MET A 34 7.004 3.478 -1.021 1.00 42.10 H new ATOM 546 N ASP A 35 7.063 11.261 -1.163 1.00 11.52 N ATOM 547 CA ASP A 35 6.710 12.499 -0.468 1.00 34.20 C ATOM 548 C ASP A 35 6.372 12.174 0.994 1.00 43.45 C ATOM 549 O ASP A 35 6.054 11.035 1.284 1.00 12.12 O ATOM 550 CB ASP A 35 5.503 13.126 -1.193 1.00 14.31 C ATOM 551 CG ASP A 35 5.063 14.454 -0.614 1.00 21.05 C ATOM 552 OD1 ASP A 35 5.692 15.481 -0.933 1.00 21.44 O ATOM 553 OD2 ASP A 35 4.094 14.470 0.168 1.00 23.21 O ATOM 0 H ASP A 35 6.353 10.951 -1.826 1.00 11.52 H new ATOM 0 HA ASP A 35 7.539 13.207 -0.475 1.00 34.20 H new ATOM 0 HB2 ASP A 35 5.755 13.265 -2.244 1.00 14.31 H new ATOM 0 HB3 ASP A 35 4.666 12.429 -1.155 1.00 14.31 H new ATOM 558 N GLU A 36 6.446 13.177 1.891 1.00 5.11 N ATOM 559 CA GLU A 36 6.119 13.048 3.335 1.00 64.34 C ATOM 560 C GLU A 36 4.787 12.333 3.608 1.00 74.32 C ATOM 561 O GLU A 36 4.693 11.541 4.552 1.00 22.23 O ATOM 562 CB GLU A 36 6.059 14.442 3.960 1.00 64.33 C ATOM 563 CG GLU A 36 7.402 15.133 4.073 1.00 12.24 C ATOM 564 CD GLU A 36 8.232 14.595 5.220 1.00 74.14 C ATOM 565 OE1 GLU A 36 8.915 13.572 5.046 1.00 33.42 O ATOM 566 OE2 GLU A 36 8.184 15.190 6.319 1.00 12.23 O ATOM 0 H GLU A 36 6.740 14.119 1.633 1.00 5.11 H new ATOM 0 HA GLU A 36 6.906 12.437 3.777 1.00 64.34 H new ATOM 0 HB2 GLU A 36 5.392 15.066 3.365 1.00 64.33 H new ATOM 0 HB3 GLU A 36 5.619 14.363 4.954 1.00 64.33 H new ATOM 0 HG2 GLU A 36 7.952 15.008 3.140 1.00 12.24 H new ATOM 0 HG3 GLU A 36 7.247 16.203 4.211 1.00 12.24 H new ATOM 573 N ASP A 37 3.775 12.611 2.777 1.00 11.35 N ATOM 574 CA ASP A 37 2.468 11.974 2.908 1.00 64.24 C ATOM 575 C ASP A 37 2.529 10.494 2.575 1.00 13.22 C ATOM 576 O ASP A 37 2.137 9.677 3.387 1.00 61.43 O ATOM 577 CB ASP A 37 1.431 12.644 2.007 1.00 23.54 C ATOM 578 CG ASP A 37 0.861 13.906 2.605 1.00 61.11 C ATOM 579 OD1 ASP A 37 1.577 14.926 2.641 1.00 43.45 O ATOM 580 OD2 ASP A 37 -0.311 13.891 3.038 1.00 20.34 O ATOM 0 H ASP A 37 3.841 13.275 2.006 1.00 11.35 H new ATOM 0 HA ASP A 37 2.170 12.090 3.950 1.00 64.24 H new ATOM 0 HB2 ASP A 37 1.889 12.878 1.046 1.00 23.54 H new ATOM 0 HB3 ASP A 37 0.620 11.942 1.811 1.00 23.54 H new ATOM 585 N MET A 38 3.093 10.169 1.411 1.00 61.32 N ATOM 586 CA MET A 38 3.107 8.796 0.884 1.00 21.31 C ATOM 587 C MET A 38 4.087 7.888 1.621 1.00 50.43 C ATOM 588 O MET A 38 3.866 6.688 1.697 1.00 33.25 O ATOM 589 CB MET A 38 3.442 8.795 -0.612 1.00 62.32 C ATOM 590 CG MET A 38 2.231 8.941 -1.526 1.00 1.22 C ATOM 591 SD MET A 38 1.392 10.528 -1.387 1.00 74.00 S ATOM 592 CE MET A 38 0.027 10.254 -2.512 1.00 3.41 C ATOM 0 H MET A 38 3.554 10.847 0.804 1.00 61.32 H new ATOM 0 HA MET A 38 2.105 8.398 1.042 1.00 21.31 H new ATOM 0 HB2 MET A 38 4.138 9.609 -0.817 1.00 62.32 H new ATOM 0 HB3 MET A 38 3.957 7.866 -0.856 1.00 62.32 H new ATOM 0 HG2 MET A 38 2.550 8.800 -2.559 1.00 1.22 H new ATOM 0 HG3 MET A 38 1.521 8.146 -1.300 1.00 1.22 H new ATOM 0 HE1 MET A 38 -0.629 11.125 -2.507 1.00 3.41 H new ATOM 0 HE2 MET A 38 0.412 10.095 -3.519 1.00 3.41 H new ATOM 0 HE3 MET A 38 -0.535 9.375 -2.196 1.00 3.41 H new ATOM 602 N ARG A 39 5.148 8.482 2.166 1.00 70.13 N ATOM 603 CA ARG A 39 6.217 7.760 2.855 1.00 75.30 C ATOM 604 C ARG A 39 5.725 7.143 4.165 1.00 11.34 C ATOM 605 O ARG A 39 5.827 5.939 4.339 1.00 11.10 O ATOM 606 CB ARG A 39 7.400 8.711 3.091 1.00 74.34 C ATOM 607 CG ARG A 39 8.599 8.108 3.808 1.00 21.43 C ATOM 608 CD ARG A 39 9.740 9.106 3.859 1.00 21.30 C ATOM 609 NE ARG A 39 10.776 8.726 4.822 1.00 30.13 N ATOM 610 CZ ARG A 39 12.085 8.874 4.628 1.00 31.43 C ATOM 611 NH1 ARG A 39 12.552 9.267 3.451 1.00 30.20 N ATOM 612 NH2 ARG A 39 12.926 8.619 5.613 1.00 61.45 N ATOM 0 H ARG A 39 5.291 9.492 2.141 1.00 70.13 H new ATOM 0 HA ARG A 39 6.546 6.933 2.226 1.00 75.30 H new ATOM 0 HB2 ARG A 39 7.732 9.094 2.126 1.00 74.34 H new ATOM 0 HB3 ARG A 39 7.046 9.565 3.669 1.00 74.34 H new ATOM 0 HG2 ARG A 39 8.317 7.816 4.820 1.00 21.43 H new ATOM 0 HG3 ARG A 39 8.921 7.203 3.293 1.00 21.43 H new ATOM 0 HD2 ARG A 39 10.185 9.195 2.868 1.00 21.30 H new ATOM 0 HD3 ARG A 39 9.347 10.088 4.121 1.00 21.30 H new ATOM 0 HE ARG A 39 10.472 8.318 5.706 1.00 30.13 H new ATOM 0 HH11 ARG A 39 11.907 9.459 2.685 1.00 30.20 H new ATOM 0 HH12 ARG A 39 13.556 9.378 3.312 1.00 30.20 H new ATOM 0 HH21 ARG A 39 12.572 8.310 6.518 1.00 61.45 H new ATOM 0 HH22 ARG A 39 13.930 8.731 5.469 1.00 61.45 H new ATOM 626 N GLU A 40 5.164 7.969 5.052 1.00 30.21 N ATOM 627 CA GLU A 40 4.613 7.492 6.331 1.00 61.22 C ATOM 628 C GLU A 40 3.331 6.683 6.159 1.00 1.35 C ATOM 629 O GLU A 40 3.046 5.789 6.961 1.00 22.23 O ATOM 630 CB GLU A 40 4.379 8.663 7.283 1.00 63.55 C ATOM 631 CG GLU A 40 5.625 9.068 8.043 1.00 42.33 C ATOM 632 CD GLU A 40 6.102 7.981 8.991 1.00 60.25 C ATOM 633 OE1 GLU A 40 6.886 7.107 8.565 1.00 71.32 O ATOM 634 OE2 GLU A 40 5.687 7.990 10.162 1.00 53.30 O ATOM 0 H GLU A 40 5.077 8.975 4.911 1.00 30.21 H new ATOM 0 HA GLU A 40 5.356 6.820 6.761 1.00 61.22 H new ATOM 0 HB2 GLU A 40 4.013 9.518 6.715 1.00 63.55 H new ATOM 0 HB3 GLU A 40 3.598 8.395 7.994 1.00 63.55 H new ATOM 0 HG2 GLU A 40 6.419 9.303 7.335 1.00 42.33 H new ATOM 0 HG3 GLU A 40 5.423 9.977 8.609 1.00 42.33 H new ATOM 641 N LEU A 41 2.578 6.999 5.102 1.00 22.11 N ATOM 642 CA LEU A 41 1.364 6.271 4.748 1.00 4.23 C ATOM 643 C LEU A 41 1.688 4.830 4.384 1.00 75.42 C ATOM 644 O LEU A 41 0.968 3.930 4.784 1.00 14.44 O ATOM 645 CB LEU A 41 0.683 6.955 3.566 1.00 24.33 C ATOM 646 CG LEU A 41 -0.713 6.466 3.198 1.00 62.24 C ATOM 647 CD1 LEU A 41 -1.696 6.724 4.329 1.00 43.21 C ATOM 648 CD2 LEU A 41 -1.168 7.154 1.925 1.00 52.24 C ATOM 0 H LEU A 41 2.796 7.768 4.469 1.00 22.11 H new ATOM 0 HA LEU A 41 0.696 6.271 5.609 1.00 4.23 H new ATOM 0 HB2 LEU A 41 0.623 8.022 3.780 1.00 24.33 H new ATOM 0 HB3 LEU A 41 1.324 6.840 2.692 1.00 24.33 H new ATOM 0 HG LEU A 41 -0.678 5.389 3.031 1.00 62.24 H new ATOM 0 HD11 LEU A 41 -2.684 6.366 4.041 1.00 43.21 H new ATOM 0 HD12 LEU A 41 -1.366 6.198 5.225 1.00 43.21 H new ATOM 0 HD13 LEU A 41 -1.743 7.794 4.533 1.00 43.21 H new ATOM 0 HD21 LEU A 41 -2.166 6.806 1.660 1.00 52.24 H new ATOM 0 HD22 LEU A 41 -1.190 8.232 2.082 1.00 52.24 H new ATOM 0 HD23 LEU A 41 -0.475 6.919 1.117 1.00 52.24 H new ATOM 660 N ALA A 42 2.812 4.640 3.678 1.00 42.01 N ATOM 661 CA ALA A 42 3.240 3.339 3.160 1.00 75.21 C ATOM 662 C ALA A 42 3.479 2.298 4.243 1.00 75.14 C ATOM 663 O ALA A 42 3.137 1.148 4.050 1.00 2.52 O ATOM 664 CB ALA A 42 4.493 3.505 2.324 1.00 73.25 C ATOM 0 H ALA A 42 3.456 5.398 3.449 1.00 42.01 H new ATOM 0 HA ALA A 42 2.418 2.966 2.549 1.00 75.21 H new ATOM 0 HB1 ALA A 42 4.806 2.534 1.941 1.00 73.25 H new ATOM 0 HB2 ALA A 42 4.287 4.175 1.489 1.00 73.25 H new ATOM 0 HB3 ALA A 42 5.288 3.926 2.939 1.00 73.25 H new ATOM 670 N LYS A 43 4.021 2.721 5.387 1.00 14.14 N ATOM 671 CA LYS A 43 4.281 1.817 6.523 1.00 23.10 C ATOM 672 C LYS A 43 2.969 1.262 7.086 1.00 21.03 C ATOM 673 O LYS A 43 2.892 0.096 7.454 1.00 51.11 O ATOM 674 CB LYS A 43 5.042 2.532 7.663 1.00 41.41 C ATOM 675 CG LYS A 43 6.537 2.765 7.434 1.00 40.52 C ATOM 676 CD LYS A 43 6.798 3.846 6.401 1.00 15.30 C ATOM 677 CE LYS A 43 8.248 4.273 6.360 1.00 24.22 C ATOM 678 NZ LYS A 43 8.652 4.940 7.616 1.00 40.22 N ATOM 0 H LYS A 43 4.292 3.690 5.557 1.00 14.14 H new ATOM 0 HA LYS A 43 4.898 1.003 6.141 1.00 23.10 H new ATOM 0 HB2 LYS A 43 4.568 3.497 7.839 1.00 41.41 H new ATOM 0 HB3 LYS A 43 4.922 1.947 8.575 1.00 41.41 H new ATOM 0 HG2 LYS A 43 7.008 3.044 8.377 1.00 40.52 H new ATOM 0 HG3 LYS A 43 7.002 1.834 7.109 1.00 40.52 H new ATOM 0 HD2 LYS A 43 6.502 3.482 5.417 1.00 15.30 H new ATOM 0 HD3 LYS A 43 6.174 4.712 6.621 1.00 15.30 H new ATOM 0 HE2 LYS A 43 8.880 3.402 6.190 1.00 24.22 H new ATOM 0 HE3 LYS A 43 8.405 4.950 5.520 1.00 24.22 H new ATOM 0 HZ1 LYS A 43 9.552 5.440 7.470 1.00 40.22 H new ATOM 0 HZ2 LYS A 43 7.919 5.622 7.898 1.00 40.22 H new ATOM 0 HZ3 LYS A 43 8.769 4.228 8.365 1.00 40.22 H new ATOM 692 N ARG A 44 1.945 2.108 7.099 1.00 74.14 N ATOM 693 CA ARG A 44 0.630 1.759 7.626 1.00 75.25 C ATOM 694 C ARG A 44 -0.180 0.948 6.610 1.00 51.15 C ATOM 695 O ARG A 44 -0.966 0.091 7.000 1.00 44.44 O ATOM 696 CB ARG A 44 -0.115 3.035 8.024 1.00 72.11 C ATOM 697 CG ARG A 44 0.683 3.921 8.969 1.00 30.12 C ATOM 698 CD ARG A 44 0.015 5.262 9.198 1.00 53.13 C ATOM 699 NE ARG A 44 0.891 6.183 9.925 1.00 2.03 N ATOM 700 CZ ARG A 44 0.614 7.466 10.171 1.00 23.55 C ATOM 701 NH1 ARG A 44 -0.559 7.987 9.819 1.00 13.50 N ATOM 702 NH2 ARG A 44 1.511 8.220 10.790 1.00 72.44 N ATOM 0 H ARG A 44 2.004 3.062 6.742 1.00 74.14 H new ATOM 0 HA ARG A 44 0.762 1.132 8.508 1.00 75.25 H new ATOM 0 HB2 ARG A 44 -0.360 3.601 7.125 1.00 72.11 H new ATOM 0 HB3 ARG A 44 -1.059 2.765 8.498 1.00 72.11 H new ATOM 0 HG2 ARG A 44 0.807 3.411 9.924 1.00 30.12 H new ATOM 0 HG3 ARG A 44 1.681 4.079 8.560 1.00 30.12 H new ATOM 0 HD2 ARG A 44 -0.260 5.701 8.239 1.00 53.13 H new ATOM 0 HD3 ARG A 44 -0.908 5.118 9.759 1.00 53.13 H new ATOM 0 HE ARG A 44 1.779 5.817 10.269 1.00 2.03 H new ATOM 0 HH11 ARG A 44 -1.257 7.405 9.356 1.00 13.50 H new ATOM 0 HH12 ARG A 44 -0.760 8.968 10.012 1.00 13.50 H new ATOM 0 HH21 ARG A 44 2.405 7.819 11.075 1.00 72.44 H new ATOM 0 HH22 ARG A 44 1.308 9.201 10.982 1.00 72.44 H new ATOM 716 N THR A 45 0.037 1.211 5.311 1.00 42.10 N ATOM 717 CA THR A 45 -0.628 0.478 4.229 1.00 51.11 C ATOM 718 C THR A 45 -0.106 -0.958 4.160 1.00 25.42 C ATOM 719 O THR A 45 -0.886 -1.904 4.033 1.00 21.05 O ATOM 720 CB THR A 45 -0.403 1.172 2.859 1.00 11.15 C ATOM 721 OG1 THR A 45 -0.705 2.562 2.961 1.00 5.35 O ATOM 722 CG2 THR A 45 -1.278 0.566 1.770 1.00 53.21 C ATOM 0 H THR A 45 0.677 1.936 4.985 1.00 42.10 H new ATOM 0 HA THR A 45 -1.696 0.469 4.445 1.00 51.11 H new ATOM 0 HB THR A 45 0.643 1.026 2.590 1.00 11.15 H new ATOM 0 HG1 THR A 45 -0.021 3.006 3.504 1.00 5.35 H new ATOM 0 HG21 THR A 45 -1.092 1.079 0.826 1.00 53.21 H new ATOM 0 HG22 THR A 45 -1.042 -0.493 1.661 1.00 53.21 H new ATOM 0 HG23 THR A 45 -2.327 0.678 2.042 1.00 53.21 H new ATOM 730 N LEU A 46 1.221 -1.100 4.288 1.00 32.32 N ATOM 731 CA LEU A 46 1.881 -2.403 4.279 1.00 1.54 C ATOM 732 C LEU A 46 1.548 -3.210 5.520 1.00 20.31 C ATOM 733 O LEU A 46 1.524 -4.422 5.453 1.00 72.31 O ATOM 734 CB LEU A 46 3.399 -2.269 4.173 1.00 41.21 C ATOM 735 CG LEU A 46 3.937 -1.563 2.926 1.00 14.25 C ATOM 736 CD1 LEU A 46 5.443 -1.520 2.977 1.00 22.34 C ATOM 737 CD2 LEU A 46 3.471 -2.236 1.644 1.00 64.22 C ATOM 0 H LEU A 46 1.861 -0.314 4.400 1.00 32.32 H new ATOM 0 HA LEU A 46 1.505 -2.925 3.399 1.00 1.54 H new ATOM 0 HB2 LEU A 46 3.756 -1.730 5.051 1.00 41.21 H new ATOM 0 HB3 LEU A 46 3.833 -3.268 4.214 1.00 41.21 H new ATOM 0 HG LEU A 46 3.541 -0.547 2.919 1.00 14.25 H new ATOM 0 HD11 LEU A 46 5.823 -1.017 2.088 1.00 22.34 H new ATOM 0 HD12 LEU A 46 5.762 -0.976 3.866 1.00 22.34 H new ATOM 0 HD13 LEU A 46 5.835 -2.536 3.014 1.00 22.34 H new ATOM 0 HD21 LEU A 46 3.876 -1.702 0.785 1.00 64.22 H new ATOM 0 HD22 LEU A 46 3.820 -3.268 1.627 1.00 64.22 H new ATOM 0 HD23 LEU A 46 2.382 -2.221 1.600 1.00 64.22 H new ATOM 749 N ALA A 47 1.279 -2.527 6.641 1.00 44.52 N ATOM 750 CA ALA A 47 0.890 -3.188 7.887 1.00 60.11 C ATOM 751 C ALA A 47 -0.532 -3.756 7.801 1.00 11.04 C ATOM 752 O ALA A 47 -0.877 -4.692 8.524 1.00 73.41 O ATOM 753 CB ALA A 47 0.999 -2.216 9.054 1.00 71.33 C ATOM 0 H ALA A 47 1.325 -1.510 6.707 1.00 44.52 H new ATOM 0 HA ALA A 47 1.573 -4.022 8.051 1.00 60.11 H new ATOM 0 HB1 ALA A 47 0.707 -2.720 9.975 1.00 71.33 H new ATOM 0 HB2 ALA A 47 2.028 -1.867 9.142 1.00 71.33 H new ATOM 0 HB3 ALA A 47 0.340 -1.365 8.881 1.00 71.33 H new ATOM 759 N LYS A 48 -1.348 -3.186 6.917 1.00 52.13 N ATOM 760 CA LYS A 48 -2.713 -3.645 6.716 1.00 4.14 C ATOM 761 C LYS A 48 -2.802 -4.770 5.685 1.00 2.11 C ATOM 762 O LYS A 48 -3.642 -5.660 5.824 1.00 3.41 O ATOM 763 CB LYS A 48 -3.618 -2.480 6.332 1.00 63.15 C ATOM 764 CG LYS A 48 -3.796 -1.467 7.451 1.00 72.41 C ATOM 765 CD LYS A 48 -4.830 -0.411 7.102 1.00 35.14 C ATOM 766 CE LYS A 48 -4.923 0.666 8.171 1.00 54.30 C ATOM 767 NZ LYS A 48 -3.659 1.433 8.293 1.00 53.10 N ATOM 0 H LYS A 48 -1.081 -2.399 6.326 1.00 52.13 H new ATOM 0 HA LYS A 48 -3.058 -4.059 7.664 1.00 4.14 H new ATOM 0 HB2 LYS A 48 -3.202 -1.978 5.459 1.00 63.15 H new ATOM 0 HB3 LYS A 48 -4.595 -2.867 6.042 1.00 63.15 H new ATOM 0 HG2 LYS A 48 -4.098 -1.983 8.363 1.00 72.41 H new ATOM 0 HG3 LYS A 48 -2.841 -0.985 7.659 1.00 72.41 H new ATOM 0 HD2 LYS A 48 -4.573 0.047 6.147 1.00 35.14 H new ATOM 0 HD3 LYS A 48 -5.804 -0.884 6.977 1.00 35.14 H new ATOM 0 HE2 LYS A 48 -5.739 1.347 7.931 1.00 54.30 H new ATOM 0 HE3 LYS A 48 -5.163 0.206 9.130 1.00 54.30 H new ATOM 0 HZ1 LYS A 48 -3.821 2.278 8.877 1.00 53.10 H new ATOM 0 HZ2 LYS A 48 -2.933 0.837 8.740 1.00 53.10 H new ATOM 0 HZ3 LYS A 48 -3.336 1.722 7.348 1.00 53.10 H new ATOM 781 N ILE A 49 -1.931 -4.755 4.666 1.00 14.33 N ATOM 782 CA ILE A 49 -1.953 -5.811 3.642 1.00 23.23 C ATOM 783 C ILE A 49 -1.036 -6.990 3.982 1.00 24.02 C ATOM 784 O ILE A 49 -1.144 -8.036 3.345 1.00 20.21 O ATOM 785 CB ILE A 49 -1.616 -5.306 2.209 1.00 31.33 C ATOM 786 CG1 ILE A 49 -0.258 -4.584 2.162 1.00 24.02 C ATOM 787 CG2 ILE A 49 -2.734 -4.410 1.687 1.00 52.31 C ATOM 788 CD1 ILE A 49 0.196 -4.173 0.772 1.00 12.54 C ATOM 0 H ILE A 49 -1.217 -4.040 4.529 1.00 14.33 H new ATOM 0 HA ILE A 49 -2.989 -6.151 3.645 1.00 23.23 H new ATOM 0 HB ILE A 49 -1.536 -6.176 1.558 1.00 31.33 H new ATOM 0 HG12 ILE A 49 -0.313 -3.694 2.789 1.00 24.02 H new ATOM 0 HG13 ILE A 49 0.499 -5.235 2.599 1.00 24.02 H new ATOM 0 HG21 ILE A 49 -2.485 -4.064 0.684 1.00 52.31 H new ATOM 0 HG22 ILE A 49 -3.667 -4.973 1.655 1.00 52.31 H new ATOM 0 HG23 ILE A 49 -2.851 -3.551 2.348 1.00 52.31 H new ATOM 0 HD11 ILE A 49 1.162 -3.672 0.838 1.00 12.54 H new ATOM 0 HD12 ILE A 49 0.289 -5.058 0.143 1.00 12.54 H new ATOM 0 HD13 ILE A 49 -0.536 -3.493 0.336 1.00 12.54 H new ATOM 800 N ALA A 50 -0.134 -6.815 4.967 1.00 13.34 N ATOM 801 CA ALA A 50 0.759 -7.895 5.444 1.00 4.23 C ATOM 802 C ALA A 50 0.003 -9.148 5.946 1.00 23.52 C ATOM 803 O ALA A 50 0.350 -10.242 5.505 1.00 34.43 O ATOM 804 CB ALA A 50 1.736 -7.400 6.516 1.00 64.55 C ATOM 0 H ALA A 50 -0.002 -5.928 5.453 1.00 13.34 H new ATOM 0 HA ALA A 50 1.328 -8.199 4.565 1.00 4.23 H new ATOM 0 HB1 ALA A 50 2.372 -8.225 6.837 1.00 64.55 H new ATOM 0 HB2 ALA A 50 2.355 -6.603 6.104 1.00 64.55 H new ATOM 0 HB3 ALA A 50 1.176 -7.019 7.370 1.00 64.55 H new ATOM 810 N PRO A 51 -1.039 -9.050 6.852 1.00 44.32 N ATOM 811 CA PRO A 51 -1.797 -10.234 7.291 1.00 41.15 C ATOM 812 C PRO A 51 -2.757 -10.768 6.221 1.00 14.50 C ATOM 813 O PRO A 51 -3.284 -11.870 6.357 1.00 43.32 O ATOM 814 CB PRO A 51 -2.584 -9.753 8.520 1.00 62.44 C ATOM 815 CG PRO A 51 -2.074 -8.390 8.828 1.00 3.15 C ATOM 816 CD PRO A 51 -1.552 -7.842 7.544 1.00 75.44 C ATOM 0 HA PRO A 51 -1.123 -11.064 7.503 1.00 41.15 H new ATOM 0 HB2 PRO A 51 -3.654 -9.731 8.314 1.00 62.44 H new ATOM 0 HB3 PRO A 51 -2.436 -10.425 9.365 1.00 62.44 H new ATOM 0 HG2 PRO A 51 -2.868 -7.758 9.227 1.00 3.15 H new ATOM 0 HG3 PRO A 51 -1.288 -8.430 9.583 1.00 3.15 H new ATOM 0 HD2 PRO A 51 -2.334 -7.348 6.968 1.00 75.44 H new ATOM 0 HD3 PRO A 51 -0.765 -7.106 7.709 1.00 75.44 H new ATOM 824 N LEU A 52 -2.954 -9.997 5.148 1.00 41.21 N ATOM 825 CA LEU A 52 -3.822 -10.399 4.046 1.00 5.31 C ATOM 826 C LEU A 52 -3.067 -11.335 3.115 1.00 42.54 C ATOM 827 O LEU A 52 -1.852 -11.217 2.973 1.00 25.31 O ATOM 828 CB LEU A 52 -4.292 -9.182 3.233 1.00 13.21 C ATOM 829 CG LEU A 52 -5.033 -8.088 4.004 1.00 44.52 C ATOM 830 CD1 LEU A 52 -5.441 -6.976 3.053 1.00 73.20 C ATOM 831 CD2 LEU A 52 -6.254 -8.643 4.714 1.00 55.24 C ATOM 0 H LEU A 52 -2.518 -9.083 5.022 1.00 41.21 H new ATOM 0 HA LEU A 52 -4.691 -10.899 4.473 1.00 5.31 H new ATOM 0 HB2 LEU A 52 -3.420 -8.733 2.757 1.00 13.21 H new ATOM 0 HB3 LEU A 52 -4.943 -9.537 2.434 1.00 13.21 H new ATOM 0 HG LEU A 52 -4.359 -7.689 4.762 1.00 44.52 H new ATOM 0 HD11 LEU A 52 -5.968 -6.199 3.607 1.00 73.20 H new ATOM 0 HD12 LEU A 52 -4.552 -6.550 2.588 1.00 73.20 H new ATOM 0 HD13 LEU A 52 -6.096 -7.380 2.281 1.00 73.20 H new ATOM 0 HD21 LEU A 52 -6.758 -7.840 5.252 1.00 55.24 H new ATOM 0 HD22 LEU A 52 -6.937 -9.073 3.981 1.00 55.24 H new ATOM 0 HD23 LEU A 52 -5.945 -9.415 5.419 1.00 55.24 H new ATOM 843 N THR A 53 -3.784 -12.262 2.491 1.00 22.20 N ATOM 844 CA THR A 53 -3.216 -13.076 1.423 1.00 24.03 C ATOM 845 C THR A 53 -3.167 -12.251 0.121 1.00 34.53 C ATOM 846 O THR A 53 -3.759 -11.163 0.042 1.00 42.41 O ATOM 847 CB THR A 53 -4.006 -14.422 1.244 1.00 21.23 C ATOM 848 OG1 THR A 53 -3.466 -15.206 0.170 1.00 65.20 O ATOM 849 CG2 THR A 53 -5.496 -14.203 1.001 1.00 52.43 C ATOM 0 H THR A 53 -4.759 -12.469 2.706 1.00 22.20 H new ATOM 0 HA THR A 53 -2.197 -13.356 1.690 1.00 24.03 H new ATOM 0 HB THR A 53 -3.890 -14.960 2.185 1.00 21.23 H new ATOM 0 HG1 THR A 53 -3.977 -16.038 0.083 1.00 65.20 H new ATOM 0 HG21 THR A 53 -5.991 -15.167 0.885 1.00 52.43 H new ATOM 0 HG22 THR A 53 -5.929 -13.673 1.849 1.00 52.43 H new ATOM 0 HG23 THR A 53 -5.634 -13.613 0.095 1.00 52.43 H new ATOM 857 N GLU A 54 -2.446 -12.752 -0.882 1.00 3.25 N ATOM 858 CA GLU A 54 -2.287 -12.066 -2.169 1.00 51.32 C ATOM 859 C GLU A 54 -3.630 -12.009 -2.916 1.00 14.30 C ATOM 860 O GLU A 54 -3.917 -11.051 -3.627 1.00 70.22 O ATOM 861 CB GLU A 54 -1.257 -12.802 -3.046 1.00 40.24 C ATOM 862 CG GLU A 54 0.000 -13.296 -2.334 1.00 52.04 C ATOM 863 CD GLU A 54 0.780 -12.200 -1.643 1.00 65.15 C ATOM 864 OE1 GLU A 54 1.464 -11.418 -2.325 1.00 15.30 O ATOM 865 OE2 GLU A 54 0.715 -12.127 -0.404 1.00 74.41 O ATOM 0 H GLU A 54 -1.955 -13.644 -0.828 1.00 3.25 H new ATOM 0 HA GLU A 54 -1.938 -11.053 -1.971 1.00 51.32 H new ATOM 0 HB2 GLU A 54 -1.749 -13.658 -3.508 1.00 40.24 H new ATOM 0 HB3 GLU A 54 -0.954 -12.135 -3.853 1.00 40.24 H new ATOM 0 HG2 GLU A 54 -0.283 -14.048 -1.597 1.00 52.04 H new ATOM 0 HG3 GLU A 54 0.648 -13.788 -3.059 1.00 52.04 H new ATOM 872 N ASN A 55 -4.451 -13.042 -2.698 1.00 11.21 N ATOM 873 CA ASN A 55 -5.778 -13.160 -3.316 1.00 63.13 C ATOM 874 C ASN A 55 -6.770 -12.182 -2.678 1.00 32.32 C ATOM 875 O ASN A 55 -7.708 -11.732 -3.334 1.00 74.13 O ATOM 876 CB ASN A 55 -6.318 -14.591 -3.172 1.00 61.04 C ATOM 877 CG ASN A 55 -5.321 -15.659 -3.573 1.00 3.34 C ATOM 878 OD1 ASN A 55 -4.578 -16.161 -2.734 1.00 54.31 O ATOM 879 ND2 ASN A 55 -5.298 -16.018 -4.844 1.00 72.32 N ATOM 0 H ASN A 55 -4.214 -13.823 -2.086 1.00 11.21 H new ATOM 0 HA ASN A 55 -5.670 -12.918 -4.373 1.00 63.13 H new ATOM 0 HB2 ASN A 55 -6.617 -14.755 -2.137 1.00 61.04 H new ATOM 0 HB3 ASN A 55 -7.215 -14.695 -3.783 1.00 61.04 H new ATOM 0 HD21 ASN A 55 -4.646 -16.737 -5.159 1.00 72.32 H new ATOM 0 HD22 ASN A 55 -5.932 -15.577 -5.510 1.00 72.32 H new ATOM 886 N GLU A 56 -6.552 -11.871 -1.388 1.00 32.22 N ATOM 887 CA GLU A 56 -7.388 -10.921 -0.646 1.00 31.14 C ATOM 888 C GLU A 56 -7.209 -9.518 -1.219 1.00 31.02 C ATOM 889 O GLU A 56 -8.190 -8.825 -1.486 1.00 53.00 O ATOM 890 CB GLU A 56 -6.994 -10.922 0.835 1.00 11.43 C ATOM 891 CG GLU A 56 -8.057 -10.395 1.781 1.00 14.12 C ATOM 892 CD GLU A 56 -9.184 -11.387 1.995 1.00 74.21 C ATOM 893 OE1 GLU A 56 -9.027 -12.303 2.829 1.00 51.23 O ATOM 894 OE2 GLU A 56 -10.226 -11.262 1.333 1.00 22.50 O ATOM 0 H GLU A 56 -5.794 -12.271 -0.836 1.00 32.22 H new ATOM 0 HA GLU A 56 -8.432 -11.221 -0.740 1.00 31.14 H new ATOM 0 HB2 GLU A 56 -6.741 -11.941 1.128 1.00 11.43 H new ATOM 0 HB3 GLU A 56 -6.092 -10.323 0.956 1.00 11.43 H new ATOM 0 HG2 GLU A 56 -7.599 -10.157 2.741 1.00 14.12 H new ATOM 0 HG3 GLU A 56 -8.465 -9.466 1.383 1.00 14.12 H new ATOM 901 N TYR A 57 -5.940 -9.134 -1.441 1.00 54.25 N ATOM 902 CA TYR A 57 -5.604 -7.841 -2.029 1.00 53.02 C ATOM 903 C TYR A 57 -6.059 -7.752 -3.498 1.00 23.35 C ATOM 904 O TYR A 57 -6.367 -6.672 -3.968 1.00 21.11 O ATOM 905 CB TYR A 57 -4.089 -7.543 -1.925 1.00 62.45 C ATOM 906 CG TYR A 57 -3.687 -6.268 -2.654 1.00 22.11 C ATOM 907 CD1 TYR A 57 -4.038 -5.022 -2.156 1.00 13.41 C ATOM 908 CD2 TYR A 57 -3.044 -6.321 -3.889 1.00 12.42 C ATOM 909 CE1 TYR A 57 -3.756 -3.874 -2.860 1.00 4.30 C ATOM 910 CE2 TYR A 57 -2.744 -5.171 -4.587 1.00 20.24 C ATOM 911 CZ TYR A 57 -3.115 -3.952 -4.076 1.00 22.22 C ATOM 912 OH TYR A 57 -2.857 -2.804 -4.785 1.00 33.04 O ATOM 0 H TYR A 57 -5.129 -9.711 -1.217 1.00 54.25 H new ATOM 0 HA TYR A 57 -6.142 -7.087 -1.455 1.00 53.02 H new ATOM 0 HB2 TYR A 57 -3.811 -7.458 -0.874 1.00 62.45 H new ATOM 0 HB3 TYR A 57 -3.529 -8.383 -2.336 1.00 62.45 H new ATOM 0 HD1 TYR A 57 -4.540 -4.952 -1.202 1.00 13.41 H new ATOM 0 HD2 TYR A 57 -2.776 -7.280 -4.307 1.00 12.42 H new ATOM 0 HE1 TYR A 57 -4.037 -2.912 -2.459 1.00 4.30 H new ATOM 0 HE2 TYR A 57 -2.220 -5.228 -5.530 1.00 20.24 H new ATOM 0 HH TYR A 57 -2.398 -3.032 -5.621 1.00 33.04 H new ATOM 922 N ALA A 58 -6.113 -8.886 -4.209 1.00 20.35 N ATOM 923 CA ALA A 58 -6.516 -8.909 -5.624 1.00 1.01 C ATOM 924 C ALA A 58 -7.943 -8.384 -5.835 1.00 45.03 C ATOM 925 O ALA A 58 -8.232 -7.752 -6.852 1.00 52.34 O ATOM 926 CB ALA A 58 -6.376 -10.313 -6.177 1.00 42.11 C ATOM 0 H ALA A 58 -5.882 -9.803 -3.827 1.00 20.35 H new ATOM 0 HA ALA A 58 -5.851 -8.237 -6.166 1.00 1.01 H new ATOM 0 HB1 ALA A 58 -6.676 -10.323 -7.225 1.00 42.11 H new ATOM 0 HB2 ALA A 58 -5.338 -10.635 -6.094 1.00 42.11 H new ATOM 0 HB3 ALA A 58 -7.013 -10.992 -5.611 1.00 42.11 H new ATOM 932 N GLU A 59 -8.814 -8.634 -4.860 1.00 44.32 N ATOM 933 CA GLU A 59 -10.183 -8.114 -4.879 1.00 2.23 C ATOM 934 C GLU A 59 -10.237 -6.643 -4.409 1.00 53.31 C ATOM 935 O GLU A 59 -11.086 -5.870 -4.851 1.00 13.43 O ATOM 936 CB GLU A 59 -11.081 -8.979 -3.985 1.00 41.53 C ATOM 937 CG GLU A 59 -11.066 -10.467 -4.318 1.00 75.42 C ATOM 938 CD GLU A 59 -11.565 -10.768 -5.715 1.00 11.32 C ATOM 939 OE1 GLU A 59 -12.792 -10.835 -5.911 1.00 51.42 O ATOM 940 OE2 GLU A 59 -10.736 -10.945 -6.627 1.00 72.34 O ATOM 0 H GLU A 59 -8.595 -9.198 -4.039 1.00 44.32 H new ATOM 0 HA GLU A 59 -10.542 -8.152 -5.907 1.00 2.23 H new ATOM 0 HB2 GLU A 59 -10.771 -8.849 -2.948 1.00 41.53 H new ATOM 0 HB3 GLU A 59 -12.105 -8.614 -4.060 1.00 41.53 H new ATOM 0 HG2 GLU A 59 -10.050 -10.847 -4.212 1.00 75.42 H new ATOM 0 HG3 GLU A 59 -11.683 -11.001 -3.595 1.00 75.42 H new ATOM 947 N LEU A 60 -9.300 -6.260 -3.530 1.00 53.53 N ATOM 948 CA LEU A 60 -9.321 -4.948 -2.855 1.00 22.00 C ATOM 949 C LEU A 60 -8.302 -3.965 -3.441 1.00 22.22 C ATOM 950 O LEU A 60 -8.008 -2.946 -2.808 1.00 20.40 O ATOM 951 CB LEU A 60 -8.995 -5.130 -1.370 1.00 44.15 C ATOM 952 CG LEU A 60 -9.828 -6.160 -0.618 1.00 64.13 C ATOM 953 CD1 LEU A 60 -9.273 -6.335 0.778 1.00 22.34 C ATOM 954 CD2 LEU A 60 -11.286 -5.745 -0.563 1.00 53.32 C ATOM 0 H LEU A 60 -8.508 -6.846 -3.266 1.00 53.53 H new ATOM 0 HA LEU A 60 -10.320 -4.538 -3.001 1.00 22.00 H new ATOM 0 HB2 LEU A 60 -7.945 -5.409 -1.282 1.00 44.15 H new ATOM 0 HB3 LEU A 60 -9.112 -4.167 -0.873 1.00 44.15 H new ATOM 0 HG LEU A 60 -9.774 -7.111 -1.149 1.00 64.13 H new ATOM 0 HD11 LEU A 60 -9.869 -7.072 1.317 1.00 22.34 H new ATOM 0 HD12 LEU A 60 -8.240 -6.677 0.719 1.00 22.34 H new ATOM 0 HD13 LEU A 60 -9.310 -5.382 1.306 1.00 22.34 H new ATOM 0 HD21 LEU A 60 -11.858 -6.498 -0.021 1.00 53.32 H new ATOM 0 HD22 LEU A 60 -11.372 -4.786 -0.052 1.00 53.32 H new ATOM 0 HD23 LEU A 60 -11.677 -5.653 -1.576 1.00 53.32 H new ATOM 966 N ALA A 61 -7.810 -4.281 -4.651 1.00 13.13 N ATOM 967 CA ALA A 61 -6.667 -3.598 -5.297 1.00 51.33 C ATOM 968 C ALA A 61 -6.829 -2.080 -5.363 1.00 12.41 C ATOM 969 O ALA A 61 -6.112 -1.345 -4.676 1.00 43.14 O ATOM 970 CB ALA A 61 -6.448 -4.178 -6.687 1.00 62.30 C ATOM 0 H ALA A 61 -8.200 -5.032 -5.221 1.00 13.13 H new ATOM 0 HA ALA A 61 -5.790 -3.778 -4.676 1.00 51.33 H new ATOM 0 HB1 ALA A 61 -5.606 -3.675 -7.163 1.00 62.30 H new ATOM 0 HB2 ALA A 61 -6.236 -5.244 -6.607 1.00 62.30 H new ATOM 0 HB3 ALA A 61 -7.345 -4.031 -7.288 1.00 62.30 H new ATOM 976 N ILE A 62 -7.755 -1.612 -6.194 1.00 70.03 N ATOM 977 CA ILE A 62 -8.154 -0.219 -6.173 1.00 71.40 C ATOM 978 C ILE A 62 -9.653 -0.183 -5.902 1.00 30.42 C ATOM 979 O ILE A 62 -10.483 -0.296 -6.808 1.00 43.23 O ATOM 980 CB ILE A 62 -7.775 0.583 -7.472 1.00 15.00 C ATOM 981 CG1 ILE A 62 -6.257 0.610 -7.718 1.00 22.13 C ATOM 982 CG2 ILE A 62 -8.265 2.025 -7.389 1.00 15.40 C ATOM 983 CD1 ILE A 62 -5.713 -0.539 -8.535 1.00 63.51 C ATOM 0 H ILE A 62 -8.240 -2.181 -6.888 1.00 70.03 H new ATOM 0 HA ILE A 62 -7.598 0.290 -5.385 1.00 71.40 H new ATOM 0 HB ILE A 62 -8.262 0.064 -8.298 1.00 15.00 H new ATOM 0 HG12 ILE A 62 -6.004 1.543 -8.221 1.00 22.13 H new ATOM 0 HG13 ILE A 62 -5.750 0.620 -6.753 1.00 22.13 H new ATOM 0 HG21 ILE A 62 -7.989 2.556 -8.300 1.00 15.40 H new ATOM 0 HG22 ILE A 62 -9.349 2.035 -7.277 1.00 15.40 H new ATOM 0 HG23 ILE A 62 -7.807 2.516 -6.530 1.00 15.40 H new ATOM 0 HD11 ILE A 62 -4.635 -0.425 -8.650 1.00 63.51 H new ATOM 0 HD12 ILE A 62 -5.926 -1.480 -8.027 1.00 63.51 H new ATOM 0 HD13 ILE A 62 -6.185 -0.542 -9.518 1.00 63.51 H new ATOM 995 N PHE A 63 -9.966 -0.136 -4.620 1.00 64.05 N ATOM 996 CA PHE A 63 -11.333 -0.134 -4.141 1.00 53.05 C ATOM 997 C PHE A 63 -11.843 1.303 -4.025 1.00 20.33 C ATOM 998 O PHE A 63 -12.744 1.705 -4.754 1.00 33.41 O ATOM 999 CB PHE A 63 -11.396 -0.846 -2.786 1.00 54.00 C ATOM 1000 CG PHE A 63 -12.542 -1.802 -2.653 1.00 25.15 C ATOM 1001 CD1 PHE A 63 -12.530 -3.003 -3.339 1.00 3.53 C ATOM 1002 CD2 PHE A 63 -13.622 -1.511 -1.835 1.00 60.32 C ATOM 1003 CE1 PHE A 63 -13.568 -3.901 -3.212 1.00 60.45 C ATOM 1004 CE2 PHE A 63 -14.666 -2.404 -1.705 1.00 11.15 C ATOM 1005 CZ PHE A 63 -14.641 -3.601 -2.396 1.00 30.41 C ATOM 0 H PHE A 63 -9.270 -0.098 -3.876 1.00 64.05 H new ATOM 0 HA PHE A 63 -11.971 -0.665 -4.847 1.00 53.05 H new ATOM 0 HB2 PHE A 63 -10.464 -1.388 -2.628 1.00 54.00 H new ATOM 0 HB3 PHE A 63 -11.467 -0.098 -1.997 1.00 54.00 H new ATOM 0 HD1 PHE A 63 -11.696 -3.240 -3.983 1.00 3.53 H new ATOM 0 HD2 PHE A 63 -13.647 -0.577 -1.294 1.00 60.32 H new ATOM 0 HE1 PHE A 63 -13.542 -4.837 -3.750 1.00 60.45 H new ATOM 0 HE2 PHE A 63 -15.502 -2.168 -1.064 1.00 11.15 H new ATOM 0 HZ PHE A 63 -15.459 -4.300 -2.298 1.00 30.41 H new ATOM 1015 N ALA A 64 -11.238 2.074 -3.125 1.00 54.24 N ATOM 1016 CA ALA A 64 -11.636 3.454 -2.898 1.00 64.43 C ATOM 1017 C ALA A 64 -10.470 4.401 -3.141 1.00 2.03 C ATOM 1018 O ALA A 64 -9.620 4.581 -2.278 1.00 52.22 O ATOM 1019 CB ALA A 64 -12.168 3.614 -1.482 1.00 75.32 C ATOM 0 H ALA A 64 -10.465 1.760 -2.539 1.00 54.24 H new ATOM 0 HA ALA A 64 -12.427 3.708 -3.603 1.00 64.43 H new ATOM 0 HB1 ALA A 64 -12.464 4.650 -1.319 1.00 75.32 H new ATOM 0 HB2 ALA A 64 -13.032 2.964 -1.342 1.00 75.32 H new ATOM 0 HB3 ALA A 64 -11.390 3.343 -0.768 1.00 75.32 H new ATOM 1025 N ALA A 65 -10.408 4.965 -4.335 1.00 40.34 N ATOM 1026 CA ALA A 65 -9.403 5.974 -4.665 1.00 62.23 C ATOM 1027 C ALA A 65 -10.056 7.182 -5.337 1.00 73.00 C ATOM 1028 O ALA A 65 -9.374 8.111 -5.767 1.00 42.42 O ATOM 1029 CB ALA A 65 -8.326 5.379 -5.562 1.00 72.32 C ATOM 0 H ALA A 65 -11.045 4.743 -5.100 1.00 40.34 H new ATOM 0 HA ALA A 65 -8.934 6.309 -3.740 1.00 62.23 H new ATOM 0 HB1 ALA A 65 -7.586 6.144 -5.798 1.00 72.32 H new ATOM 0 HB2 ALA A 65 -7.840 4.550 -5.047 1.00 72.32 H new ATOM 0 HB3 ALA A 65 -8.780 5.016 -6.484 1.00 72.32 H new