USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 599 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 75 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.084) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0.0558 USER MOD Set 2.2: A 43 MET CE :methyl -121:sc= -2.04! (180deg=-3.67!) USER MOD Single : A 3 THR OG1 : rot 39:sc= 0.418 USER MOD Single : A 4 GLN : amide:sc= -0.654 K(o=-0.65,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.195 X(o=0.19,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -150:sc= 1.2 (180deg=1.14) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= 1.05 (180deg=0.693) USER MOD Single : A 31 SER OG : rot 82:sc= 0.128 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 147:sc= 1.13 (180deg=0.636) USER MOD Single : A 64 LYS NZ :NH3+ -169:sc=-0.00137 (180deg=-0.11) USER MOD Single : A 65 ASN : amide:sc= -0.0695 X(o=-0.07,f=-0.23) USER MOD Single : A 67 LYS NZ :NH3+ -172:sc=-0.00318 (180deg=-0.0844) USER MOD Single : A 68 THR OG1 : rot -79:sc= 2.07 USER MOD Single : A 73 THR OG1 : rot 88:sc= 1.18 USER MOD Single : A 74 LYS NZ :NH3+ 163:sc= 1.22 (180deg=1.06) USER MOD Single : A 80 GLN : amide:sc= -3.33! K(o=-3.3!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 23 N THR A 3 -12.397 -7.033 0.226 1.00 0.54 N ATOM 24 CA THR A 3 -11.833 -8.085 0.992 1.00 0.48 C ATOM 25 C THR A 3 -10.370 -7.743 1.227 1.00 0.39 C ATOM 26 O THR A 3 -9.647 -7.508 0.266 1.00 0.37 O ATOM 27 CB THR A 3 -11.955 -9.364 0.173 1.00 0.54 C ATOM 28 OG1 THR A 3 -13.296 -9.447 -0.362 1.00 1.05 O ATOM 29 CG2 THR A 3 -11.725 -10.543 1.054 1.00 0.94 C ATOM 0 HA THR A 3 -12.336 -8.217 1.950 1.00 0.48 H new ATOM 0 HB THR A 3 -11.220 -9.354 -0.632 1.00 0.54 H new ATOM 0 HG1 THR A 3 -13.596 -8.554 -0.633 1.00 1.05 H new ATOM 0 HG21 THR A 3 -11.812 -11.458 0.468 1.00 0.94 H new ATOM 0 HG22 THR A 3 -10.727 -10.484 1.488 1.00 0.94 H new ATOM 0 HG23 THR A 3 -12.467 -10.551 1.852 1.00 0.94 H new ATOM 37 N GLN A 4 -9.951 -7.675 2.493 1.00 0.39 N ATOM 38 CA GLN A 4 -8.599 -7.215 2.868 1.00 0.34 C ATOM 39 C GLN A 4 -7.502 -7.903 2.106 1.00 0.27 C ATOM 40 O GLN A 4 -6.556 -7.270 1.681 1.00 0.25 O ATOM 41 CB GLN A 4 -8.322 -7.378 4.349 1.00 0.47 C ATOM 42 CG GLN A 4 -9.204 -6.555 5.246 1.00 0.63 C ATOM 43 CD GLN A 4 -8.695 -6.516 6.667 1.00 0.81 C ATOM 44 OE1 GLN A 4 -8.907 -5.535 7.380 1.00 1.25 O ATOM 45 NE2 GLN A 4 -8.015 -7.556 7.090 1.00 1.20 N ATOM 0 H GLN A 4 -10.533 -7.935 3.290 1.00 0.39 H new ATOM 0 HA GLN A 4 -8.596 -6.157 2.607 1.00 0.34 H new ATOM 0 HB2 GLN A 4 -8.438 -8.429 4.613 1.00 0.47 H new ATOM 0 HB3 GLN A 4 -7.282 -7.113 4.542 1.00 0.47 H new ATOM 0 HG2 GLN A 4 -9.268 -5.539 4.857 1.00 0.63 H new ATOM 0 HG3 GLN A 4 -10.214 -6.965 5.235 1.00 0.63 H new ATOM 0 HE21 GLN A 4 -7.860 -8.351 6.470 1.00 1.20 H new ATOM 0 HE22 GLN A 4 -7.642 -7.570 8.039 1.00 1.20 H new ATOM 54 N GLU A 5 -7.669 -9.169 1.895 1.00 0.33 N ATOM 55 CA GLU A 5 -6.673 -9.994 1.233 1.00 0.37 C ATOM 56 C GLU A 5 -6.519 -9.581 -0.215 1.00 0.30 C ATOM 57 O GLU A 5 -5.437 -9.673 -0.787 1.00 0.32 O ATOM 58 CB GLU A 5 -7.025 -11.485 1.309 1.00 0.56 C ATOM 59 CG GLU A 5 -7.460 -11.977 2.686 1.00 0.85 C ATOM 60 CD GLU A 5 -8.927 -11.755 2.938 1.00 1.42 C ATOM 61 OE1 GLU A 5 -9.273 -10.678 3.461 1.00 2.30 O ATOM 62 OE2 GLU A 5 -9.746 -12.645 2.663 1.00 1.67 O ATOM 0 H GLU A 5 -8.507 -9.679 2.176 1.00 0.33 H new ATOM 0 HA GLU A 5 -5.729 -9.842 1.757 1.00 0.37 H new ATOM 0 HB2 GLU A 5 -7.825 -11.691 0.597 1.00 0.56 H new ATOM 0 HB3 GLU A 5 -6.158 -12.064 0.990 1.00 0.56 H new ATOM 0 HG2 GLU A 5 -7.235 -13.040 2.777 1.00 0.85 H new ATOM 0 HG3 GLU A 5 -6.881 -11.462 3.452 1.00 0.85 H new ATOM 69 N GLU A 6 -7.596 -9.084 -0.782 1.00 0.31 N ATOM 70 CA GLU A 6 -7.616 -8.643 -2.153 1.00 0.34 C ATOM 71 C GLU A 6 -6.953 -7.276 -2.229 1.00 0.25 C ATOM 72 O GLU A 6 -6.305 -6.926 -3.216 1.00 0.27 O ATOM 73 CB GLU A 6 -9.066 -8.557 -2.648 1.00 0.47 C ATOM 74 CG GLU A 6 -9.233 -8.301 -4.137 1.00 0.57 C ATOM 75 CD GLU A 6 -8.737 -9.456 -4.967 1.00 1.19 C ATOM 76 OE1 GLU A 6 -9.250 -10.584 -4.787 1.00 1.92 O ATOM 77 OE2 GLU A 6 -7.805 -9.273 -5.777 1.00 1.75 O ATOM 0 H GLU A 6 -8.487 -8.975 -0.298 1.00 0.31 H new ATOM 0 HA GLU A 6 -7.077 -9.349 -2.784 1.00 0.34 H new ATOM 0 HB2 GLU A 6 -9.573 -9.489 -2.398 1.00 0.47 H new ATOM 0 HB3 GLU A 6 -9.572 -7.762 -2.101 1.00 0.47 H new ATOM 0 HG2 GLU A 6 -10.285 -8.121 -4.358 1.00 0.57 H new ATOM 0 HG3 GLU A 6 -8.690 -7.397 -4.413 1.00 0.57 H new ATOM 84 N ILE A 7 -7.101 -6.526 -1.160 1.00 0.21 N ATOM 85 CA ILE A 7 -6.543 -5.208 -1.057 1.00 0.19 C ATOM 86 C ILE A 7 -5.035 -5.340 -0.865 1.00 0.18 C ATOM 87 O ILE A 7 -4.253 -4.730 -1.576 1.00 0.21 O ATOM 88 CB ILE A 7 -7.157 -4.461 0.139 1.00 0.20 C ATOM 89 CG1 ILE A 7 -8.691 -4.573 0.099 1.00 0.25 C ATOM 90 CG2 ILE A 7 -6.716 -3.003 0.127 1.00 0.26 C ATOM 91 CD1 ILE A 7 -9.424 -3.765 1.153 1.00 0.29 C ATOM 0 H ILE A 7 -7.618 -6.822 -0.332 1.00 0.21 H new ATOM 0 HA ILE A 7 -6.761 -4.642 -1.963 1.00 0.19 H new ATOM 0 HB ILE A 7 -6.805 -4.916 1.065 1.00 0.20 H new ATOM 0 HG12 ILE A 7 -9.037 -4.256 -0.885 1.00 0.25 H new ATOM 0 HG13 ILE A 7 -8.966 -5.622 0.211 1.00 0.25 H new ATOM 0 HG21 ILE A 7 -7.156 -2.483 0.978 1.00 0.26 H new ATOM 0 HG22 ILE A 7 -5.629 -2.951 0.192 1.00 0.26 H new ATOM 0 HG23 ILE A 7 -7.047 -2.530 -0.798 1.00 0.26 H new ATOM 0 HD11 ILE A 7 -10.498 -3.911 1.041 1.00 0.29 H new ATOM 0 HD12 ILE A 7 -9.114 -4.095 2.145 1.00 0.29 H new ATOM 0 HD13 ILE A 7 -9.187 -2.708 1.032 1.00 0.29 H new ATOM 103 N VAL A 8 -4.649 -6.149 0.089 1.00 0.18 N ATOM 104 CA VAL A 8 -3.255 -6.447 0.356 1.00 0.20 C ATOM 105 C VAL A 8 -2.567 -7.020 -0.902 1.00 0.23 C ATOM 106 O VAL A 8 -1.444 -6.644 -1.225 1.00 0.26 O ATOM 107 CB VAL A 8 -3.127 -7.405 1.571 1.00 0.23 C ATOM 108 CG1 VAL A 8 -1.703 -7.895 1.746 1.00 0.32 C ATOM 109 CG2 VAL A 8 -3.600 -6.691 2.835 1.00 0.23 C ATOM 0 H VAL A 8 -5.298 -6.628 0.713 1.00 0.18 H new ATOM 0 HA VAL A 8 -2.742 -5.520 0.612 1.00 0.20 H new ATOM 0 HB VAL A 8 -3.754 -8.278 1.387 1.00 0.23 H new ATOM 0 HG11 VAL A 8 -1.651 -8.563 2.606 1.00 0.32 H new ATOM 0 HG12 VAL A 8 -1.390 -8.431 0.850 1.00 0.32 H new ATOM 0 HG13 VAL A 8 -1.042 -7.043 1.908 1.00 0.32 H new ATOM 0 HG21 VAL A 8 -3.510 -7.364 3.688 1.00 0.23 H new ATOM 0 HG22 VAL A 8 -2.986 -5.806 3.004 1.00 0.23 H new ATOM 0 HG23 VAL A 8 -4.642 -6.393 2.716 1.00 0.23 H new ATOM 119 N ALA A 9 -3.267 -7.888 -1.628 1.00 0.24 N ATOM 120 CA ALA A 9 -2.765 -8.435 -2.891 1.00 0.28 C ATOM 121 C ALA A 9 -2.610 -7.321 -3.919 1.00 0.26 C ATOM 122 O ALA A 9 -1.652 -7.297 -4.691 1.00 0.29 O ATOM 123 CB ALA A 9 -3.706 -9.493 -3.425 1.00 0.32 C ATOM 0 H ALA A 9 -4.190 -8.231 -1.363 1.00 0.24 H new ATOM 0 HA ALA A 9 -1.793 -8.892 -2.705 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -3.316 -9.887 -4.363 1.00 0.32 H new ATOM 0 HB2 ALA A 9 -3.793 -10.302 -2.700 1.00 0.32 H new ATOM 0 HB3 ALA A 9 -4.688 -9.053 -3.597 1.00 0.32 H new ATOM 129 N GLY A 10 -3.543 -6.384 -3.890 1.00 0.24 N ATOM 130 CA GLY A 10 -3.508 -5.252 -4.775 1.00 0.25 C ATOM 131 C GLY A 10 -2.316 -4.395 -4.476 1.00 0.25 C ATOM 132 O GLY A 10 -1.675 -3.892 -5.363 1.00 0.31 O ATOM 0 H GLY A 10 -4.339 -6.394 -3.252 1.00 0.24 H new ATOM 0 HA2 GLY A 10 -3.470 -5.592 -5.810 1.00 0.25 H new ATOM 0 HA3 GLY A 10 -4.421 -4.667 -4.665 1.00 0.25 H new ATOM 136 N LEU A 11 -2.026 -4.243 -3.215 1.00 0.21 N ATOM 137 CA LEU A 11 -0.853 -3.527 -2.787 1.00 0.22 C ATOM 138 C LEU A 11 0.403 -4.281 -3.212 1.00 0.23 C ATOM 139 O LEU A 11 1.334 -3.692 -3.742 1.00 0.26 O ATOM 140 CB LEU A 11 -0.874 -3.342 -1.276 1.00 0.22 C ATOM 141 CG LEU A 11 -2.005 -2.477 -0.719 1.00 0.23 C ATOM 142 CD1 LEU A 11 -1.974 -2.491 0.792 1.00 0.28 C ATOM 143 CD2 LEU A 11 -1.887 -1.049 -1.237 1.00 0.29 C ATOM 0 H LEU A 11 -2.595 -4.611 -2.453 1.00 0.21 H new ATOM 0 HA LEU A 11 -0.847 -2.544 -3.258 1.00 0.22 H new ATOM 0 HB2 LEU A 11 -0.934 -4.326 -0.811 1.00 0.22 H new ATOM 0 HB3 LEU A 11 0.076 -2.903 -0.971 1.00 0.22 H new ATOM 0 HG LEU A 11 -2.957 -2.889 -1.055 1.00 0.23 H new ATOM 0 HD11 LEU A 11 -2.784 -1.872 1.178 1.00 0.28 H new ATOM 0 HD12 LEU A 11 -2.097 -3.514 1.149 1.00 0.28 H new ATOM 0 HD13 LEU A 11 -1.019 -2.098 1.140 1.00 0.28 H new ATOM 0 HD21 LEU A 11 -2.700 -0.446 -0.831 1.00 0.29 H new ATOM 0 HD22 LEU A 11 -0.932 -0.627 -0.926 1.00 0.29 H new ATOM 0 HD23 LEU A 11 -1.945 -1.051 -2.325 1.00 0.29 H new ATOM 155 N ALA A 12 0.388 -5.590 -3.008 1.00 0.21 N ATOM 156 CA ALA A 12 1.498 -6.477 -3.346 1.00 0.22 C ATOM 157 C ALA A 12 1.887 -6.374 -4.824 1.00 0.23 C ATOM 158 O ALA A 12 3.080 -6.312 -5.153 1.00 0.24 O ATOM 159 CB ALA A 12 1.156 -7.918 -2.967 1.00 0.24 C ATOM 0 H ALA A 12 -0.408 -6.077 -2.596 1.00 0.21 H new ATOM 0 HA ALA A 12 2.366 -6.158 -2.769 1.00 0.22 H new ATOM 0 HB1 ALA A 12 1.991 -8.570 -3.224 1.00 0.24 H new ATOM 0 HB2 ALA A 12 0.966 -7.977 -1.895 1.00 0.24 H new ATOM 0 HB3 ALA A 12 0.267 -8.236 -3.511 1.00 0.24 H new ATOM 165 N GLU A 13 0.889 -6.324 -5.712 1.00 0.24 N ATOM 166 CA GLU A 13 1.174 -6.200 -7.157 1.00 0.28 C ATOM 167 C GLU A 13 1.837 -4.862 -7.492 1.00 0.25 C ATOM 168 O GLU A 13 2.735 -4.785 -8.346 1.00 0.33 O ATOM 169 CB GLU A 13 -0.052 -6.460 -8.054 1.00 0.44 C ATOM 170 CG GLU A 13 -1.227 -5.546 -7.797 1.00 0.53 C ATOM 171 CD GLU A 13 -2.291 -5.629 -8.851 1.00 1.02 C ATOM 172 OE1 GLU A 13 -3.206 -6.467 -8.734 1.00 1.46 O ATOM 173 OE2 GLU A 13 -2.240 -4.834 -9.822 1.00 1.23 O ATOM 0 H GLU A 13 -0.101 -6.366 -5.471 1.00 0.24 H new ATOM 0 HA GLU A 13 1.884 -6.995 -7.383 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.249 -6.358 -9.097 1.00 0.44 H new ATOM 0 HB3 GLU A 13 -0.375 -7.492 -7.915 1.00 0.44 H new ATOM 0 HG2 GLU A 13 -1.665 -5.793 -6.830 1.00 0.53 H new ATOM 0 HG3 GLU A 13 -0.870 -4.518 -7.732 1.00 0.53 H new ATOM 180 N ILE A 14 1.420 -3.843 -6.795 1.00 0.23 N ATOM 181 CA ILE A 14 1.958 -2.508 -6.929 1.00 0.25 C ATOM 182 C ILE A 14 3.404 -2.495 -6.432 1.00 0.22 C ATOM 183 O ILE A 14 4.307 -2.000 -7.112 1.00 0.22 O ATOM 184 CB ILE A 14 1.089 -1.550 -6.099 1.00 0.30 C ATOM 185 CG1 ILE A 14 -0.301 -1.476 -6.713 1.00 0.33 C ATOM 186 CG2 ILE A 14 1.713 -0.174 -6.003 1.00 0.36 C ATOM 187 CD1 ILE A 14 -1.308 -0.795 -5.839 1.00 0.41 C ATOM 0 H ILE A 14 0.678 -3.914 -6.099 1.00 0.23 H new ATOM 0 HA ILE A 14 1.949 -2.190 -7.972 1.00 0.25 H new ATOM 0 HB ILE A 14 1.015 -1.936 -5.082 1.00 0.30 H new ATOM 0 HG12 ILE A 14 -0.241 -0.947 -7.664 1.00 0.33 H new ATOM 0 HG13 ILE A 14 -0.647 -2.486 -6.932 1.00 0.33 H new ATOM 0 HG21 ILE A 14 1.071 0.476 -5.409 1.00 0.36 H new ATOM 0 HG22 ILE A 14 2.691 -0.250 -5.528 1.00 0.36 H new ATOM 0 HG23 ILE A 14 1.827 0.244 -7.003 1.00 0.36 H new ATOM 0 HD11 ILE A 14 -2.275 -0.780 -6.342 1.00 0.41 H new ATOM 0 HD12 ILE A 14 -1.397 -1.336 -4.897 1.00 0.41 H new ATOM 0 HD13 ILE A 14 -0.986 0.227 -5.641 1.00 0.41 H new ATOM 199 N VAL A 15 3.609 -3.052 -5.252 1.00 0.21 N ATOM 200 CA VAL A 15 4.926 -3.153 -4.644 1.00 0.19 C ATOM 201 C VAL A 15 5.890 -3.915 -5.560 1.00 0.18 C ATOM 202 O VAL A 15 7.027 -3.511 -5.738 1.00 0.22 O ATOM 203 CB VAL A 15 4.855 -3.837 -3.250 1.00 0.22 C ATOM 204 CG1 VAL A 15 6.234 -4.017 -2.641 1.00 0.23 C ATOM 205 CG2 VAL A 15 3.994 -3.026 -2.311 1.00 0.29 C ATOM 0 H VAL A 15 2.862 -3.450 -4.684 1.00 0.21 H new ATOM 0 HA VAL A 15 5.303 -2.140 -4.505 1.00 0.19 H new ATOM 0 HB VAL A 15 4.414 -4.823 -3.395 1.00 0.22 H new ATOM 0 HG11 VAL A 15 6.142 -4.498 -1.667 1.00 0.23 H new ATOM 0 HG12 VAL A 15 6.843 -4.639 -3.297 1.00 0.23 H new ATOM 0 HG13 VAL A 15 6.709 -3.043 -2.521 1.00 0.23 H new ATOM 0 HG21 VAL A 15 3.953 -3.517 -1.339 1.00 0.29 H new ATOM 0 HG22 VAL A 15 4.420 -2.029 -2.196 1.00 0.29 H new ATOM 0 HG23 VAL A 15 2.986 -2.946 -2.719 1.00 0.29 H new ATOM 215 N ASN A 16 5.430 -4.985 -6.162 1.00 0.17 N ATOM 216 CA ASN A 16 6.294 -5.777 -7.041 1.00 0.19 C ATOM 217 C ASN A 16 6.718 -4.995 -8.276 1.00 0.22 C ATOM 218 O ASN A 16 7.844 -5.132 -8.769 1.00 0.27 O ATOM 219 CB ASN A 16 5.626 -7.086 -7.434 1.00 0.23 C ATOM 220 CG ASN A 16 6.577 -8.010 -8.169 1.00 0.31 C ATOM 221 OD1 ASN A 16 6.607 -8.056 -9.397 1.00 0.64 O ATOM 222 ND2 ASN A 16 7.388 -8.703 -7.418 1.00 0.29 N ATOM 0 H ASN A 16 4.476 -5.334 -6.069 1.00 0.17 H new ATOM 0 HA ASN A 16 7.196 -6.010 -6.476 1.00 0.19 H new ATOM 0 HB2 ASN A 16 5.253 -7.586 -6.540 1.00 0.23 H new ATOM 0 HB3 ASN A 16 4.763 -6.877 -8.066 1.00 0.23 H new ATOM 0 HD21 ASN A 16 8.083 -9.314 -7.847 1.00 0.29 H new ATOM 0 HD22 ASN A 16 7.327 -8.634 -6.402 1.00 0.29 H new ATOM 229 N GLU A 17 5.842 -4.143 -8.730 1.00 0.23 N ATOM 230 CA GLU A 17 6.095 -3.330 -9.900 1.00 0.29 C ATOM 231 C GLU A 17 7.049 -2.183 -9.518 1.00 0.30 C ATOM 232 O GLU A 17 8.128 -2.034 -10.084 1.00 0.44 O ATOM 233 CB GLU A 17 4.756 -2.741 -10.395 1.00 0.38 C ATOM 234 CG GLU A 17 4.703 -2.312 -11.868 1.00 0.63 C ATOM 235 CD GLU A 17 5.801 -1.364 -12.299 1.00 1.21 C ATOM 236 OE1 GLU A 17 5.743 -0.171 -11.932 1.00 2.00 O ATOM 237 OE2 GLU A 17 6.746 -1.780 -12.997 1.00 1.48 O ATOM 0 H GLU A 17 4.929 -3.988 -8.303 1.00 0.23 H new ATOM 0 HA GLU A 17 6.547 -3.934 -10.687 1.00 0.29 H new ATOM 0 HB2 GLU A 17 3.974 -3.481 -10.226 1.00 0.38 H new ATOM 0 HB3 GLU A 17 4.514 -1.876 -9.778 1.00 0.38 H new ATOM 0 HG2 GLU A 17 4.749 -3.204 -12.492 1.00 0.63 H new ATOM 0 HG3 GLU A 17 3.740 -1.839 -12.058 1.00 0.63 H new ATOM 244 N ILE A 18 6.641 -1.412 -8.541 1.00 0.23 N ATOM 245 CA ILE A 18 7.324 -0.188 -8.158 1.00 0.25 C ATOM 246 C ILE A 18 8.572 -0.437 -7.283 1.00 0.25 C ATOM 247 O ILE A 18 9.652 0.062 -7.579 1.00 0.28 O ATOM 248 CB ILE A 18 6.321 0.752 -7.441 1.00 0.25 C ATOM 249 CG1 ILE A 18 5.151 1.049 -8.377 1.00 0.27 C ATOM 250 CG2 ILE A 18 7.002 2.035 -7.069 1.00 0.28 C ATOM 251 CD1 ILE A 18 4.001 1.773 -7.746 1.00 0.28 C ATOM 0 H ILE A 18 5.815 -1.614 -7.978 1.00 0.23 H new ATOM 0 HA ILE A 18 7.692 0.285 -9.069 1.00 0.25 H new ATOM 0 HB ILE A 18 5.954 0.267 -6.536 1.00 0.25 H new ATOM 0 HG12 ILE A 18 5.518 1.642 -9.215 1.00 0.27 H new ATOM 0 HG13 ILE A 18 4.786 0.108 -8.788 1.00 0.27 H new ATOM 0 HG21 ILE A 18 6.292 2.691 -6.566 1.00 0.28 H new ATOM 0 HG22 ILE A 18 7.837 1.823 -6.401 1.00 0.28 H new ATOM 0 HG23 ILE A 18 7.373 2.524 -7.970 1.00 0.28 H new ATOM 0 HD11 ILE A 18 3.222 1.937 -8.490 1.00 0.28 H new ATOM 0 HD12 ILE A 18 3.600 1.176 -6.927 1.00 0.28 H new ATOM 0 HD13 ILE A 18 4.343 2.734 -7.361 1.00 0.28 H new ATOM 263 N ALA A 19 8.413 -1.183 -6.214 1.00 0.23 N ATOM 264 CA ALA A 19 9.514 -1.448 -5.289 1.00 0.26 C ATOM 265 C ALA A 19 10.400 -2.556 -5.819 1.00 0.26 C ATOM 266 O ALA A 19 11.614 -2.526 -5.662 1.00 0.34 O ATOM 267 CB ALA A 19 8.962 -1.870 -3.947 1.00 0.28 C ATOM 0 H ALA A 19 7.530 -1.624 -5.954 1.00 0.23 H new ATOM 0 HA ALA A 19 10.101 -0.535 -5.185 1.00 0.26 H new ATOM 0 HB1 ALA A 19 9.785 -2.067 -3.260 1.00 0.28 H new ATOM 0 HB2 ALA A 19 8.336 -1.074 -3.544 1.00 0.28 H new ATOM 0 HB3 ALA A 19 8.366 -2.775 -4.067 1.00 0.28 H new ATOM 273 N GLY A 20 9.777 -3.529 -6.447 1.00 0.23 N ATOM 274 CA GLY A 20 10.498 -4.682 -6.924 1.00 0.26 C ATOM 275 C GLY A 20 10.566 -5.740 -5.852 1.00 0.29 C ATOM 276 O GLY A 20 11.535 -6.494 -5.755 1.00 0.46 O ATOM 0 H GLY A 20 8.775 -3.542 -6.638 1.00 0.23 H new ATOM 0 HA2 GLY A 20 10.008 -5.084 -7.810 1.00 0.26 H new ATOM 0 HA3 GLY A 20 11.506 -4.391 -7.221 1.00 0.26 H new ATOM 280 N ILE A 21 9.538 -5.784 -5.037 1.00 0.27 N ATOM 281 CA ILE A 21 9.462 -6.716 -3.933 1.00 0.30 C ATOM 282 C ILE A 21 8.388 -7.751 -4.207 1.00 0.28 C ATOM 283 O ILE A 21 7.314 -7.397 -4.683 1.00 0.28 O ATOM 284 CB ILE A 21 9.156 -5.970 -2.592 1.00 0.32 C ATOM 285 CG1 ILE A 21 10.294 -5.008 -2.238 1.00 0.37 C ATOM 286 CG2 ILE A 21 8.873 -6.933 -1.431 1.00 0.36 C ATOM 287 CD1 ILE A 21 11.647 -5.678 -2.087 1.00 0.42 C ATOM 0 H ILE A 21 8.726 -5.172 -5.120 1.00 0.27 H new ATOM 0 HA ILE A 21 10.427 -7.213 -3.835 1.00 0.30 H new ATOM 0 HB ILE A 21 8.244 -5.394 -2.750 1.00 0.32 H new ATOM 0 HG12 ILE A 21 10.363 -4.244 -3.012 1.00 0.37 H new ATOM 0 HG13 ILE A 21 10.047 -4.497 -1.307 1.00 0.37 H new ATOM 0 HG21 ILE A 21 8.667 -6.361 -0.526 1.00 0.36 H new ATOM 0 HG22 ILE A 21 8.009 -7.552 -1.674 1.00 0.36 H new ATOM 0 HG23 ILE A 21 9.742 -7.571 -1.268 1.00 0.36 H new ATOM 0 HD11 ILE A 21 12.398 -4.929 -1.836 1.00 0.42 H new ATOM 0 HD12 ILE A 21 11.598 -6.422 -1.292 1.00 0.42 H new ATOM 0 HD13 ILE A 21 11.919 -6.165 -3.024 1.00 0.42 H new ATOM 299 N PRO A 22 8.713 -9.047 -4.014 1.00 0.31 N ATOM 300 CA PRO A 22 7.789 -10.165 -4.106 1.00 0.34 C ATOM 301 C PRO A 22 6.393 -9.853 -3.611 1.00 0.30 C ATOM 302 O PRO A 22 6.201 -9.375 -2.489 1.00 0.28 O ATOM 303 CB PRO A 22 8.438 -11.228 -3.187 1.00 0.39 C ATOM 304 CG PRO A 22 9.784 -10.679 -2.812 1.00 0.41 C ATOM 305 CD PRO A 22 10.050 -9.550 -3.751 1.00 0.36 C ATOM 0 HA PRO A 22 7.649 -10.469 -5.143 1.00 0.34 H new ATOM 0 HB2 PRO A 22 7.827 -11.404 -2.302 1.00 0.39 H new ATOM 0 HB3 PRO A 22 8.535 -12.183 -3.703 1.00 0.39 H new ATOM 0 HG2 PRO A 22 9.789 -10.335 -1.778 1.00 0.41 H new ATOM 0 HG3 PRO A 22 10.554 -11.445 -2.897 1.00 0.41 H new ATOM 0 HD2 PRO A 22 10.690 -8.790 -3.303 1.00 0.36 H new ATOM 0 HD3 PRO A 22 10.545 -9.886 -4.662 1.00 0.36 H new ATOM 313 N VAL A 23 5.421 -10.180 -4.444 1.00 0.31 N ATOM 314 CA VAL A 23 3.993 -10.036 -4.140 1.00 0.29 C ATOM 315 C VAL A 23 3.668 -10.893 -2.919 1.00 0.29 C ATOM 316 O VAL A 23 2.749 -10.619 -2.154 1.00 0.42 O ATOM 317 CB VAL A 23 3.130 -10.515 -5.373 1.00 0.36 C ATOM 318 CG1 VAL A 23 1.635 -10.559 -5.081 1.00 0.69 C ATOM 319 CG2 VAL A 23 3.387 -9.631 -6.575 1.00 0.41 C ATOM 0 H VAL A 23 5.598 -10.562 -5.373 1.00 0.31 H new ATOM 0 HA VAL A 23 3.761 -8.991 -3.936 1.00 0.29 H new ATOM 0 HB VAL A 23 3.445 -11.537 -5.585 1.00 0.36 H new ATOM 0 HG11 VAL A 23 1.101 -10.896 -5.969 1.00 0.69 H new ATOM 0 HG12 VAL A 23 1.445 -11.250 -4.259 1.00 0.69 H new ATOM 0 HG13 VAL A 23 1.289 -9.563 -4.805 1.00 0.69 H new ATOM 0 HG21 VAL A 23 2.784 -9.975 -7.415 1.00 0.41 H new ATOM 0 HG22 VAL A 23 3.119 -8.602 -6.334 1.00 0.41 H new ATOM 0 HG23 VAL A 23 4.443 -9.678 -6.842 1.00 0.41 H new ATOM 329 N GLU A 24 4.482 -11.890 -2.728 1.00 0.31 N ATOM 330 CA GLU A 24 4.313 -12.815 -1.663 1.00 0.36 C ATOM 331 C GLU A 24 5.005 -12.370 -0.359 1.00 0.35 C ATOM 332 O GLU A 24 4.682 -12.874 0.704 1.00 0.48 O ATOM 333 CB GLU A 24 4.784 -14.205 -2.068 1.00 0.55 C ATOM 334 CG GLU A 24 6.241 -14.238 -2.502 1.00 1.41 C ATOM 335 CD GLU A 24 6.720 -15.610 -2.863 1.00 1.82 C ATOM 336 OE1 GLU A 24 6.391 -16.091 -3.969 1.00 2.01 O ATOM 337 OE2 GLU A 24 7.396 -16.243 -2.043 1.00 2.34 O ATOM 0 H GLU A 24 5.291 -12.080 -3.320 1.00 0.31 H new ATOM 0 HA GLU A 24 3.243 -12.848 -1.456 1.00 0.36 H new ATOM 0 HB2 GLU A 24 4.645 -14.888 -1.230 1.00 0.55 H new ATOM 0 HB3 GLU A 24 4.160 -14.570 -2.883 1.00 0.55 H new ATOM 0 HG2 GLU A 24 6.373 -13.577 -3.359 1.00 1.41 H new ATOM 0 HG3 GLU A 24 6.862 -13.844 -1.697 1.00 1.41 H new ATOM 344 N ASP A 25 5.945 -11.429 -0.435 1.00 0.30 N ATOM 345 CA ASP A 25 6.662 -10.979 0.786 1.00 0.32 C ATOM 346 C ASP A 25 5.827 -9.930 1.476 1.00 0.29 C ATOM 347 O ASP A 25 5.997 -9.617 2.657 1.00 0.32 O ATOM 348 CB ASP A 25 8.062 -10.426 0.458 1.00 0.38 C ATOM 349 CG ASP A 25 8.891 -10.119 1.705 1.00 0.46 C ATOM 350 OD1 ASP A 25 9.235 -11.045 2.472 1.00 0.69 O ATOM 351 OD2 ASP A 25 9.192 -8.923 1.945 1.00 0.53 O ATOM 0 H ASP A 25 6.232 -10.966 -1.298 1.00 0.30 H new ATOM 0 HA ASP A 25 6.807 -11.836 1.444 1.00 0.32 H new ATOM 0 HB2 ASP A 25 8.597 -11.149 -0.158 1.00 0.38 H new ATOM 0 HB3 ASP A 25 7.958 -9.517 -0.135 1.00 0.38 H new ATOM 356 N VAL A 26 4.867 -9.457 0.729 1.00 0.27 N ATOM 357 CA VAL A 26 3.915 -8.469 1.145 1.00 0.27 C ATOM 358 C VAL A 26 2.843 -9.144 2.012 1.00 0.29 C ATOM 359 O VAL A 26 1.758 -9.522 1.561 1.00 0.37 O ATOM 360 CB VAL A 26 3.314 -7.744 -0.107 1.00 0.29 C ATOM 361 CG1 VAL A 26 2.152 -6.842 0.251 1.00 0.40 C ATOM 362 CG2 VAL A 26 4.394 -6.905 -0.768 1.00 0.38 C ATOM 0 H VAL A 26 4.722 -9.766 -0.232 1.00 0.27 H new ATOM 0 HA VAL A 26 4.397 -7.701 1.750 1.00 0.27 H new ATOM 0 HB VAL A 26 2.946 -8.516 -0.783 1.00 0.29 H new ATOM 0 HG11 VAL A 26 1.772 -6.363 -0.651 1.00 0.40 H new ATOM 0 HG12 VAL A 26 1.360 -7.434 0.709 1.00 0.40 H new ATOM 0 HG13 VAL A 26 2.487 -6.078 0.953 1.00 0.40 H new ATOM 0 HG21 VAL A 26 3.979 -6.399 -1.640 1.00 0.38 H new ATOM 0 HG22 VAL A 26 4.763 -6.163 -0.060 1.00 0.38 H new ATOM 0 HG23 VAL A 26 5.216 -7.550 -1.080 1.00 0.38 H new ATOM 372 N LYS A 27 3.262 -9.466 3.199 1.00 0.33 N ATOM 373 CA LYS A 27 2.445 -10.018 4.217 1.00 0.38 C ATOM 374 C LYS A 27 1.797 -8.864 4.912 1.00 0.43 C ATOM 375 O LYS A 27 2.337 -7.780 4.888 1.00 0.98 O ATOM 376 CB LYS A 27 3.339 -10.763 5.173 1.00 0.57 C ATOM 377 CG LYS A 27 4.171 -11.888 4.564 1.00 0.47 C ATOM 378 CD LYS A 27 3.316 -13.047 4.092 1.00 0.96 C ATOM 379 CE LYS A 27 4.153 -14.312 3.895 1.00 1.16 C ATOM 380 NZ LYS A 27 5.296 -14.125 2.969 1.00 1.67 N ATOM 0 H LYS A 27 4.232 -9.341 3.489 1.00 0.33 H new ATOM 0 HA LYS A 27 1.691 -10.701 3.826 1.00 0.38 H new ATOM 0 HB2 LYS A 27 4.016 -10.048 5.640 1.00 0.57 H new ATOM 0 HB3 LYS A 27 2.721 -11.182 5.967 1.00 0.57 H new ATOM 0 HG2 LYS A 27 4.745 -11.498 3.724 1.00 0.47 H new ATOM 0 HG3 LYS A 27 4.889 -12.246 5.302 1.00 0.47 H new ATOM 0 HD2 LYS A 27 2.528 -13.240 4.820 1.00 0.96 H new ATOM 0 HD3 LYS A 27 2.827 -12.783 3.155 1.00 0.96 H new ATOM 0 HE2 LYS A 27 4.530 -14.644 4.863 1.00 1.16 H new ATOM 0 HE3 LYS A 27 3.512 -15.107 3.513 1.00 1.16 H new ATOM 0 HZ1 LYS A 27 5.501 -15.023 2.485 1.00 1.67 H new ATOM 0 HZ2 LYS A 27 5.056 -13.399 2.264 1.00 1.67 H new ATOM 0 HZ3 LYS A 27 6.133 -13.822 3.507 1.00 1.67 H new ATOM 394 N LEU A 28 0.714 -9.103 5.596 1.00 0.37 N ATOM 395 CA LEU A 28 -0.120 -8.032 6.136 1.00 0.37 C ATOM 396 C LEU A 28 0.521 -7.323 7.327 1.00 0.41 C ATOM 397 O LEU A 28 0.140 -6.209 7.692 1.00 0.55 O ATOM 398 CB LEU A 28 -1.528 -8.574 6.416 1.00 0.51 C ATOM 399 CG LEU A 28 -2.630 -7.556 6.680 1.00 0.47 C ATOM 400 CD1 LEU A 28 -3.950 -8.143 6.266 1.00 1.08 C ATOM 401 CD2 LEU A 28 -2.711 -7.160 8.151 1.00 0.99 C ATOM 0 H LEU A 28 0.372 -10.042 5.803 1.00 0.37 H new ATOM 0 HA LEU A 28 -0.212 -7.246 5.387 1.00 0.37 H new ATOM 0 HB2 LEU A 28 -1.830 -9.184 5.565 1.00 0.51 H new ATOM 0 HB3 LEU A 28 -1.468 -9.238 7.279 1.00 0.51 H new ATOM 0 HG LEU A 28 -2.397 -6.661 6.103 1.00 0.47 H new ATOM 0 HD11 LEU A 28 -4.744 -7.420 6.452 1.00 1.08 H new ATOM 0 HD12 LEU A 28 -3.923 -8.387 5.204 1.00 1.08 H new ATOM 0 HD13 LEU A 28 -4.142 -9.049 6.841 1.00 1.08 H new ATOM 0 HD21 LEU A 28 -3.511 -6.433 8.288 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -2.916 -8.044 8.755 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -1.763 -6.720 8.462 1.00 0.99 H new ATOM 413 N ASP A 29 1.554 -7.889 7.813 1.00 0.41 N ATOM 414 CA ASP A 29 2.225 -7.374 8.969 1.00 0.51 C ATOM 415 C ASP A 29 3.410 -6.528 8.529 1.00 0.45 C ATOM 416 O ASP A 29 4.128 -5.953 9.349 1.00 0.63 O ATOM 417 CB ASP A 29 2.734 -8.534 9.809 1.00 0.66 C ATOM 418 CG ASP A 29 4.015 -9.162 9.260 1.00 1.43 C ATOM 419 OD1 ASP A 29 3.987 -9.705 8.143 1.00 2.11 O ATOM 420 OD2 ASP A 29 5.062 -9.145 9.945 1.00 1.81 O ATOM 0 H ASP A 29 1.974 -8.734 7.425 1.00 0.41 H new ATOM 0 HA ASP A 29 1.533 -6.767 9.552 1.00 0.51 H new ATOM 0 HB2 ASP A 29 2.915 -8.185 10.826 1.00 0.66 H new ATOM 0 HB3 ASP A 29 1.959 -9.298 9.868 1.00 0.66 H new ATOM 425 N LYS A 30 3.583 -6.431 7.241 1.00 0.31 N ATOM 426 CA LYS A 30 4.745 -5.803 6.679 1.00 0.30 C ATOM 427 C LYS A 30 4.551 -4.326 6.450 1.00 0.28 C ATOM 428 O LYS A 30 3.589 -3.887 5.802 1.00 0.35 O ATOM 429 CB LYS A 30 5.131 -6.492 5.380 1.00 0.33 C ATOM 430 CG LYS A 30 5.601 -7.934 5.544 1.00 0.37 C ATOM 431 CD LYS A 30 6.954 -8.015 6.225 1.00 0.38 C ATOM 432 CE LYS A 30 7.399 -9.452 6.417 1.00 0.48 C ATOM 433 NZ LYS A 30 6.643 -10.147 7.481 1.00 1.02 N ATOM 0 H LYS A 30 2.921 -6.786 6.550 1.00 0.31 H new ATOM 0 HA LYS A 30 5.552 -5.908 7.404 1.00 0.30 H new ATOM 0 HB2 LYS A 30 4.274 -6.477 4.707 1.00 0.33 H new ATOM 0 HB3 LYS A 30 5.923 -5.917 4.900 1.00 0.33 H new ATOM 0 HG2 LYS A 30 4.867 -8.491 6.127 1.00 0.37 H new ATOM 0 HG3 LYS A 30 5.658 -8.411 4.565 1.00 0.37 H new ATOM 0 HD2 LYS A 30 7.694 -7.481 5.629 1.00 0.38 H new ATOM 0 HD3 LYS A 30 6.905 -7.517 7.193 1.00 0.38 H new ATOM 0 HE2 LYS A 30 7.279 -9.994 5.479 1.00 0.48 H new ATOM 0 HE3 LYS A 30 8.461 -9.469 6.661 1.00 0.48 H new ATOM 0 HZ1 LYS A 30 6.673 -11.173 7.315 1.00 1.02 H new ATOM 0 HZ2 LYS A 30 7.069 -9.933 8.406 1.00 1.02 H new ATOM 0 HZ3 LYS A 30 5.655 -9.824 7.472 1.00 1.02 H new ATOM 447 N SER A 31 5.443 -3.560 6.989 1.00 0.26 N ATOM 448 CA SER A 31 5.464 -2.173 6.783 1.00 0.28 C ATOM 449 C SER A 31 6.371 -1.925 5.590 1.00 0.43 C ATOM 450 O SER A 31 7.544 -2.261 5.656 1.00 1.05 O ATOM 451 CB SER A 31 6.056 -1.536 8.018 1.00 0.28 C ATOM 452 OG SER A 31 5.537 -2.146 9.191 1.00 1.16 O ATOM 0 H SER A 31 6.188 -3.902 7.596 1.00 0.26 H new ATOM 0 HA SER A 31 4.471 -1.761 6.600 1.00 0.28 H new ATOM 0 HB2 SER A 31 7.141 -1.634 8.000 1.00 0.28 H new ATOM 0 HB3 SER A 31 5.832 -0.469 8.027 1.00 0.28 H new ATOM 0 HG SER A 31 6.028 -2.974 9.374 1.00 1.16 H new ATOM 458 N PHE A 32 5.795 -1.464 4.488 1.00 0.26 N ATOM 459 CA PHE A 32 6.519 -1.144 3.224 1.00 0.25 C ATOM 460 C PHE A 32 7.996 -0.722 3.404 1.00 0.26 C ATOM 461 O PHE A 32 8.889 -1.561 3.310 1.00 0.32 O ATOM 462 CB PHE A 32 5.790 -0.090 2.419 1.00 0.32 C ATOM 463 CG PHE A 32 4.390 -0.452 2.061 1.00 0.26 C ATOM 464 CD1 PHE A 32 4.120 -1.203 0.939 1.00 0.33 C ATOM 465 CD2 PHE A 32 3.343 -0.049 2.858 1.00 0.26 C ATOM 466 CE1 PHE A 32 2.829 -1.550 0.621 1.00 0.36 C ATOM 467 CE2 PHE A 32 2.052 -0.385 2.544 1.00 0.28 C ATOM 468 CZ PHE A 32 1.800 -1.109 1.369 1.00 0.32 C ATOM 0 H PHE A 32 4.791 -1.292 4.427 1.00 0.26 H new ATOM 0 HA PHE A 32 6.534 -2.090 2.683 1.00 0.25 H new ATOM 0 HB2 PHE A 32 5.779 0.841 2.986 1.00 0.32 H new ATOM 0 HB3 PHE A 32 6.349 0.102 1.503 1.00 0.32 H new ATOM 0 HD1 PHE A 32 4.931 -1.523 0.302 1.00 0.33 H new ATOM 0 HD2 PHE A 32 3.541 0.539 3.742 1.00 0.26 H new ATOM 0 HE1 PHE A 32 2.638 -2.181 -0.235 1.00 0.36 H new ATOM 0 HE2 PHE A 32 1.239 -0.096 3.193 1.00 0.28 H new ATOM 0 HZ PHE A 32 0.784 -1.312 1.065 1.00 0.32 H new ATOM 478 N THR A 33 8.263 0.528 3.675 1.00 0.27 N ATOM 479 CA THR A 33 9.646 0.954 3.847 1.00 0.31 C ATOM 480 C THR A 33 10.190 0.755 5.259 1.00 0.33 C ATOM 481 O THR A 33 10.469 1.716 5.967 1.00 0.47 O ATOM 482 CB THR A 33 9.865 2.384 3.360 1.00 0.37 C ATOM 483 OG1 THR A 33 8.658 3.147 3.539 1.00 0.47 O ATOM 484 CG2 THR A 33 10.278 2.379 1.906 1.00 0.39 C ATOM 0 H THR A 33 7.565 1.264 3.782 1.00 0.27 H new ATOM 0 HA THR A 33 10.229 0.286 3.213 1.00 0.31 H new ATOM 0 HB THR A 33 10.662 2.845 3.943 1.00 0.37 H new ATOM 0 HG1 THR A 33 8.802 4.065 3.227 1.00 0.47 H new ATOM 0 HG21 THR A 33 10.432 3.404 1.568 1.00 0.39 H new ATOM 0 HG22 THR A 33 11.205 1.817 1.793 1.00 0.39 H new ATOM 0 HG23 THR A 33 9.496 1.913 1.307 1.00 0.39 H new ATOM 492 N ASP A 34 10.273 -0.499 5.664 1.00 0.34 N ATOM 493 CA ASP A 34 10.824 -0.889 6.968 1.00 0.39 C ATOM 494 C ASP A 34 10.970 -2.393 6.970 1.00 0.42 C ATOM 495 O ASP A 34 12.027 -2.943 7.223 1.00 0.57 O ATOM 496 CB ASP A 34 9.882 -0.467 8.106 1.00 0.43 C ATOM 497 CG ASP A 34 10.476 -0.663 9.487 1.00 0.59 C ATOM 498 OD1 ASP A 34 10.323 -1.762 10.065 1.00 0.73 O ATOM 499 OD2 ASP A 34 11.158 0.246 9.995 1.00 0.72 O ATOM 0 H ASP A 34 9.960 -1.289 5.100 1.00 0.34 H new ATOM 0 HA ASP A 34 11.785 -0.399 7.125 1.00 0.39 H new ATOM 0 HB2 ASP A 34 9.618 0.583 7.978 1.00 0.43 H new ATOM 0 HB3 ASP A 34 8.957 -1.039 8.032 1.00 0.43 H new ATOM 504 N ASP A 35 9.895 -3.046 6.616 1.00 0.36 N ATOM 505 CA ASP A 35 9.833 -4.492 6.539 1.00 0.43 C ATOM 506 C ASP A 35 10.097 -4.965 5.125 1.00 0.44 C ATOM 507 O ASP A 35 11.003 -5.744 4.885 1.00 0.58 O ATOM 508 CB ASP A 35 8.460 -5.019 7.004 1.00 0.48 C ATOM 509 CG ASP A 35 8.243 -4.943 8.488 1.00 0.95 C ATOM 510 OD1 ASP A 35 8.996 -5.591 9.249 1.00 1.34 O ATOM 511 OD2 ASP A 35 7.332 -4.233 8.918 1.00 1.46 O ATOM 0 H ASP A 35 9.020 -2.585 6.368 1.00 0.36 H new ATOM 0 HA ASP A 35 10.603 -4.885 7.202 1.00 0.43 H new ATOM 0 HB2 ASP A 35 7.676 -4.450 6.504 1.00 0.48 H new ATOM 0 HB3 ASP A 35 8.354 -6.056 6.685 1.00 0.48 H new ATOM 516 N LEU A 36 9.319 -4.467 4.186 1.00 0.36 N ATOM 517 CA LEU A 36 9.419 -4.893 2.780 1.00 0.39 C ATOM 518 C LEU A 36 10.664 -4.347 2.105 1.00 0.46 C ATOM 519 O LEU A 36 11.356 -5.081 1.392 1.00 0.58 O ATOM 520 CB LEU A 36 8.181 -4.434 1.999 1.00 0.35 C ATOM 521 CG LEU A 36 6.856 -5.031 2.438 1.00 0.33 C ATOM 522 CD1 LEU A 36 5.710 -4.407 1.667 1.00 0.35 C ATOM 523 CD2 LEU A 36 6.874 -6.525 2.222 1.00 0.34 C ATOM 0 H LEU A 36 8.602 -3.762 4.359 1.00 0.36 H new ATOM 0 HA LEU A 36 9.482 -5.981 2.779 1.00 0.39 H new ATOM 0 HB2 LEU A 36 8.110 -3.349 2.075 1.00 0.35 H new ATOM 0 HB3 LEU A 36 8.332 -4.671 0.946 1.00 0.35 H new ATOM 0 HG LEU A 36 6.711 -4.823 3.498 1.00 0.33 H new ATOM 0 HD11 LEU A 36 4.768 -4.847 1.995 1.00 0.35 H new ATOM 0 HD12 LEU A 36 5.691 -3.333 1.849 1.00 0.35 H new ATOM 0 HD13 LEU A 36 5.845 -4.592 0.601 1.00 0.35 H new ATOM 0 HD21 LEU A 36 5.921 -6.950 2.538 1.00 0.34 H new ATOM 0 HD22 LEU A 36 7.033 -6.738 1.165 1.00 0.34 H new ATOM 0 HD23 LEU A 36 7.681 -6.967 2.807 1.00 0.34 H new ATOM 535 N ASP A 37 10.922 -3.066 2.357 1.00 0.41 N ATOM 536 CA ASP A 37 11.992 -2.285 1.736 1.00 0.52 C ATOM 537 C ASP A 37 11.604 -1.910 0.331 1.00 0.63 C ATOM 538 O ASP A 37 11.770 -2.666 -0.609 1.00 0.85 O ATOM 539 CB ASP A 37 13.391 -2.931 1.800 1.00 0.75 C ATOM 540 CG ASP A 37 14.430 -2.125 1.040 1.00 0.91 C ATOM 541 OD1 ASP A 37 14.845 -1.055 1.536 1.00 1.02 O ATOM 542 OD2 ASP A 37 14.857 -2.553 -0.061 1.00 1.14 O ATOM 0 H ASP A 37 10.373 -2.523 3.023 1.00 0.41 H new ATOM 0 HA ASP A 37 12.097 -1.381 2.337 1.00 0.52 H new ATOM 0 HB2 ASP A 37 13.698 -3.026 2.842 1.00 0.75 H new ATOM 0 HB3 ASP A 37 13.343 -3.939 1.388 1.00 0.75 H new ATOM 547 N VAL A 38 11.016 -0.759 0.215 1.00 0.56 N ATOM 548 CA VAL A 38 10.538 -0.275 -1.052 1.00 0.80 C ATOM 549 C VAL A 38 11.579 0.641 -1.668 1.00 0.70 C ATOM 550 O VAL A 38 12.463 0.189 -2.386 1.00 0.96 O ATOM 551 CB VAL A 38 9.135 0.436 -0.887 1.00 1.06 C ATOM 552 CG1 VAL A 38 8.625 1.066 -2.190 1.00 0.89 C ATOM 553 CG2 VAL A 38 8.113 -0.565 -0.372 1.00 1.79 C ATOM 0 H VAL A 38 10.852 -0.124 0.996 1.00 0.56 H new ATOM 0 HA VAL A 38 10.384 -1.114 -1.730 1.00 0.80 H new ATOM 0 HB VAL A 38 9.272 1.247 -0.172 1.00 1.06 H new ATOM 0 HG11 VAL A 38 7.659 1.538 -2.012 1.00 0.89 H new ATOM 0 HG12 VAL A 38 9.337 1.816 -2.535 1.00 0.89 H new ATOM 0 HG13 VAL A 38 8.516 0.292 -2.950 1.00 0.89 H new ATOM 0 HG21 VAL A 38 7.147 -0.073 -0.259 1.00 1.79 H new ATOM 0 HG22 VAL A 38 8.021 -1.388 -1.081 1.00 1.79 H new ATOM 0 HG23 VAL A 38 8.438 -0.953 0.594 1.00 1.79 H new ATOM 563 N ASP A 39 11.474 1.885 -1.344 1.00 0.50 N ATOM 564 CA ASP A 39 12.327 2.953 -1.811 1.00 0.50 C ATOM 565 C ASP A 39 11.715 4.181 -1.211 1.00 0.53 C ATOM 566 O ASP A 39 10.653 4.092 -0.596 1.00 0.78 O ATOM 567 CB ASP A 39 12.284 3.085 -3.340 1.00 0.56 C ATOM 568 CG ASP A 39 13.337 4.004 -3.922 1.00 0.66 C ATOM 569 OD1 ASP A 39 13.126 5.206 -3.985 1.00 0.69 O ATOM 570 OD2 ASP A 39 14.423 3.505 -4.300 1.00 0.79 O ATOM 0 H ASP A 39 10.749 2.216 -0.707 1.00 0.50 H new ATOM 0 HA ASP A 39 13.368 2.784 -1.535 1.00 0.50 H new ATOM 0 HB2 ASP A 39 12.401 2.095 -3.781 1.00 0.56 H new ATOM 0 HB3 ASP A 39 11.300 3.450 -3.633 1.00 0.56 H new ATOM 575 N SER A 40 12.271 5.285 -1.455 1.00 0.59 N ATOM 576 CA SER A 40 11.827 6.478 -0.846 1.00 0.68 C ATOM 577 C SER A 40 10.930 7.234 -1.836 1.00 0.64 C ATOM 578 O SER A 40 9.917 7.815 -1.469 1.00 0.71 O ATOM 579 CB SER A 40 13.040 7.297 -0.410 1.00 0.90 C ATOM 580 OG SER A 40 12.648 8.279 0.575 1.00 1.23 O ATOM 0 H SER A 40 13.060 5.401 -2.091 1.00 0.59 H new ATOM 0 HA SER A 40 11.236 6.271 0.046 1.00 0.68 H new ATOM 0 HB2 SER A 40 13.803 6.639 0.005 1.00 0.90 H new ATOM 0 HB3 SER A 40 13.483 7.793 -1.273 1.00 0.90 H new ATOM 0 HG SER A 40 13.433 8.798 0.850 1.00 1.23 H new ATOM 585 N LEU A 41 11.268 7.141 -3.098 1.00 0.60 N ATOM 586 CA LEU A 41 10.524 7.823 -4.152 1.00 0.64 C ATOM 587 C LEU A 41 9.386 6.951 -4.597 1.00 0.54 C ATOM 588 O LEU A 41 8.257 7.404 -4.827 1.00 0.60 O ATOM 589 CB LEU A 41 11.430 8.108 -5.340 1.00 0.75 C ATOM 590 CG LEU A 41 12.639 8.981 -5.069 1.00 0.89 C ATOM 591 CD1 LEU A 41 13.474 9.102 -6.324 1.00 1.02 C ATOM 592 CD2 LEU A 41 12.209 10.355 -4.568 1.00 1.02 C ATOM 0 H LEU A 41 12.062 6.595 -3.433 1.00 0.60 H new ATOM 0 HA LEU A 41 10.143 8.767 -3.762 1.00 0.64 H new ATOM 0 HB2 LEU A 41 11.778 7.156 -5.741 1.00 0.75 H new ATOM 0 HB3 LEU A 41 10.833 8.582 -6.119 1.00 0.75 H new ATOM 0 HG LEU A 41 13.243 8.517 -4.290 1.00 0.89 H new ATOM 0 HD11 LEU A 41 14.342 9.730 -6.124 1.00 1.02 H new ATOM 0 HD12 LEU A 41 13.807 8.112 -6.636 1.00 1.02 H new ATOM 0 HD13 LEU A 41 12.876 9.551 -7.117 1.00 1.02 H new ATOM 0 HD21 LEU A 41 13.092 10.966 -4.379 1.00 1.02 H new ATOM 0 HD22 LEU A 41 11.587 10.839 -5.321 1.00 1.02 H new ATOM 0 HD23 LEU A 41 11.641 10.244 -3.645 1.00 1.02 H new ATOM 604 N SER A 42 9.681 5.677 -4.644 1.00 0.43 N ATOM 605 CA SER A 42 8.769 4.669 -5.098 1.00 0.38 C ATOM 606 C SER A 42 7.644 4.454 -4.091 1.00 0.30 C ATOM 607 O SER A 42 6.622 3.867 -4.406 1.00 0.33 O ATOM 608 CB SER A 42 9.553 3.390 -5.344 1.00 0.39 C ATOM 609 OG SER A 42 10.585 3.628 -6.293 1.00 1.02 O ATOM 0 H SER A 42 10.588 5.307 -4.359 1.00 0.43 H new ATOM 0 HA SER A 42 8.297 4.987 -6.027 1.00 0.38 H new ATOM 0 HB2 SER A 42 9.983 3.032 -4.409 1.00 0.39 H new ATOM 0 HB3 SER A 42 8.886 2.609 -5.708 1.00 0.39 H new ATOM 0 HG SER A 42 11.087 2.800 -6.445 1.00 1.02 H new ATOM 615 N MET A 43 7.840 4.970 -2.897 1.00 0.26 N ATOM 616 CA MET A 43 6.858 4.898 -1.844 1.00 0.26 C ATOM 617 C MET A 43 5.584 5.629 -2.246 1.00 0.25 C ATOM 618 O MET A 43 4.485 5.090 -2.167 1.00 0.26 O ATOM 619 CB MET A 43 7.436 5.507 -0.576 1.00 0.35 C ATOM 620 CG MET A 43 6.451 5.591 0.568 1.00 0.48 C ATOM 621 SD MET A 43 5.535 4.059 0.790 1.00 0.55 S ATOM 622 CE MET A 43 6.864 2.888 0.884 1.00 0.52 C ATOM 0 H MET A 43 8.696 5.456 -2.630 1.00 0.26 H new ATOM 0 HA MET A 43 6.606 3.853 -1.664 1.00 0.26 H new ATOM 0 HB2 MET A 43 8.295 4.916 -0.260 1.00 0.35 H new ATOM 0 HB3 MET A 43 7.803 6.508 -0.800 1.00 0.35 H new ATOM 0 HG2 MET A 43 6.985 5.830 1.488 1.00 0.48 H new ATOM 0 HG3 MET A 43 5.752 6.407 0.384 1.00 0.48 H new ATOM 0 HE1 MET A 43 6.754 2.149 0.091 1.00 0.52 H new ATOM 0 HE2 MET A 43 7.815 3.407 0.767 1.00 0.52 H new ATOM 0 HE3 MET A 43 6.840 2.388 1.852 1.00 0.52 H new ATOM 632 N VAL A 44 5.753 6.820 -2.756 1.00 0.29 N ATOM 633 CA VAL A 44 4.649 7.651 -3.128 1.00 0.33 C ATOM 634 C VAL A 44 3.968 7.106 -4.387 1.00 0.26 C ATOM 635 O VAL A 44 2.780 7.312 -4.596 1.00 0.28 O ATOM 636 CB VAL A 44 5.075 9.142 -3.267 1.00 0.47 C ATOM 637 CG1 VAL A 44 3.888 10.048 -3.585 1.00 0.55 C ATOM 638 CG2 VAL A 44 5.766 9.597 -1.981 1.00 0.56 C ATOM 0 H VAL A 44 6.667 7.239 -2.924 1.00 0.29 H new ATOM 0 HA VAL A 44 3.910 7.625 -2.327 1.00 0.33 H new ATOM 0 HB VAL A 44 5.769 9.219 -4.104 1.00 0.47 H new ATOM 0 HG11 VAL A 44 4.231 11.079 -3.673 1.00 0.55 H new ATOM 0 HG12 VAL A 44 3.433 9.735 -4.525 1.00 0.55 H new ATOM 0 HG13 VAL A 44 3.152 9.978 -2.784 1.00 0.55 H new ATOM 0 HG21 VAL A 44 6.064 10.641 -2.078 1.00 0.56 H new ATOM 0 HG22 VAL A 44 5.078 9.493 -1.142 1.00 0.56 H new ATOM 0 HG23 VAL A 44 6.649 8.982 -1.805 1.00 0.56 H new ATOM 648 N GLU A 45 4.715 6.325 -5.174 1.00 0.24 N ATOM 649 CA GLU A 45 4.175 5.713 -6.359 1.00 0.22 C ATOM 650 C GLU A 45 3.188 4.633 -5.945 1.00 0.19 C ATOM 651 O GLU A 45 2.157 4.447 -6.583 1.00 0.21 O ATOM 652 CB GLU A 45 5.296 5.106 -7.192 1.00 0.29 C ATOM 653 CG GLU A 45 6.338 6.099 -7.656 1.00 0.47 C ATOM 654 CD GLU A 45 5.760 7.148 -8.553 1.00 1.18 C ATOM 655 OE1 GLU A 45 5.485 6.864 -9.732 1.00 1.25 O ATOM 656 OE2 GLU A 45 5.551 8.284 -8.093 1.00 2.08 O ATOM 0 H GLU A 45 5.697 6.111 -4.998 1.00 0.24 H new ATOM 0 HA GLU A 45 3.667 6.465 -6.963 1.00 0.22 H new ATOM 0 HB2 GLU A 45 5.788 4.329 -6.606 1.00 0.29 H new ATOM 0 HB3 GLU A 45 4.861 4.620 -8.065 1.00 0.29 H new ATOM 0 HG2 GLU A 45 6.794 6.576 -6.789 1.00 0.47 H new ATOM 0 HG3 GLU A 45 7.132 5.570 -8.183 1.00 0.47 H new ATOM 663 N VAL A 46 3.513 3.941 -4.846 1.00 0.20 N ATOM 664 CA VAL A 46 2.649 2.910 -4.279 1.00 0.22 C ATOM 665 C VAL A 46 1.331 3.557 -3.857 1.00 0.25 C ATOM 666 O VAL A 46 0.258 3.047 -4.165 1.00 0.31 O ATOM 667 CB VAL A 46 3.327 2.211 -3.052 1.00 0.27 C ATOM 668 CG1 VAL A 46 2.414 1.160 -2.433 1.00 0.52 C ATOM 669 CG2 VAL A 46 4.642 1.567 -3.462 1.00 0.49 C ATOM 0 H VAL A 46 4.381 4.083 -4.329 1.00 0.20 H new ATOM 0 HA VAL A 46 2.467 2.143 -5.032 1.00 0.22 H new ATOM 0 HB VAL A 46 3.520 2.981 -2.305 1.00 0.27 H new ATOM 0 HG11 VAL A 46 2.917 0.696 -1.585 1.00 0.52 H new ATOM 0 HG12 VAL A 46 1.492 1.633 -2.094 1.00 0.52 H new ATOM 0 HG13 VAL A 46 2.179 0.399 -3.177 1.00 0.52 H new ATOM 0 HG21 VAL A 46 5.098 1.087 -2.596 1.00 0.49 H new ATOM 0 HG22 VAL A 46 4.456 0.821 -4.235 1.00 0.49 H new ATOM 0 HG23 VAL A 46 5.316 2.331 -3.850 1.00 0.49 H new ATOM 679 N VAL A 47 1.447 4.697 -3.173 1.00 0.25 N ATOM 680 CA VAL A 47 0.300 5.506 -2.740 1.00 0.28 C ATOM 681 C VAL A 47 -0.590 5.819 -3.957 1.00 0.27 C ATOM 682 O VAL A 47 -1.749 5.402 -4.010 1.00 0.30 O ATOM 683 CB VAL A 47 0.800 6.842 -2.130 1.00 0.31 C ATOM 684 CG1 VAL A 47 -0.358 7.674 -1.613 1.00 0.38 C ATOM 685 CG2 VAL A 47 1.812 6.587 -1.023 1.00 0.32 C ATOM 0 H VAL A 47 2.348 5.091 -2.900 1.00 0.25 H new ATOM 0 HA VAL A 47 -0.267 4.951 -1.993 1.00 0.28 H new ATOM 0 HB VAL A 47 1.293 7.405 -2.922 1.00 0.31 H new ATOM 0 HG11 VAL A 47 0.022 8.604 -1.191 1.00 0.38 H new ATOM 0 HG12 VAL A 47 -1.039 7.899 -2.434 1.00 0.38 H new ATOM 0 HG13 VAL A 47 -0.891 7.117 -0.842 1.00 0.38 H new ATOM 0 HG21 VAL A 47 2.148 7.539 -0.611 1.00 0.32 H new ATOM 0 HG22 VAL A 47 1.348 5.994 -0.235 1.00 0.32 H new ATOM 0 HG23 VAL A 47 2.667 6.046 -1.429 1.00 0.32 H new ATOM 695 N VAL A 48 -0.019 6.559 -4.912 1.00 0.25 N ATOM 696 CA VAL A 48 -0.673 6.899 -6.198 1.00 0.28 C ATOM 697 C VAL A 48 -1.370 5.671 -6.840 1.00 0.28 C ATOM 698 O VAL A 48 -2.568 5.723 -7.165 1.00 0.31 O ATOM 699 CB VAL A 48 0.378 7.460 -7.208 1.00 0.35 C ATOM 700 CG1 VAL A 48 -0.244 7.701 -8.577 1.00 0.56 C ATOM 701 CG2 VAL A 48 0.985 8.750 -6.688 1.00 0.58 C ATOM 0 H VAL A 48 0.920 6.947 -4.822 1.00 0.25 H new ATOM 0 HA VAL A 48 -1.430 7.652 -5.978 1.00 0.28 H new ATOM 0 HB VAL A 48 1.164 6.712 -7.312 1.00 0.35 H new ATOM 0 HG11 VAL A 48 0.513 8.091 -9.257 1.00 0.56 H new ATOM 0 HG12 VAL A 48 -0.635 6.762 -8.969 1.00 0.56 H new ATOM 0 HG13 VAL A 48 -1.056 8.422 -8.486 1.00 0.56 H new ATOM 0 HG21 VAL A 48 1.714 9.124 -7.406 1.00 0.58 H new ATOM 0 HG22 VAL A 48 0.199 9.492 -6.549 1.00 0.58 H new ATOM 0 HG23 VAL A 48 1.478 8.562 -5.735 1.00 0.58 H new ATOM 711 N ALA A 49 -0.619 4.596 -7.036 1.00 0.29 N ATOM 712 CA ALA A 49 -1.134 3.391 -7.680 1.00 0.34 C ATOM 713 C ALA A 49 -2.269 2.743 -6.882 1.00 0.36 C ATOM 714 O ALA A 49 -3.216 2.223 -7.467 1.00 0.42 O ATOM 715 CB ALA A 49 -0.018 2.397 -7.942 1.00 0.38 C ATOM 0 H ALA A 49 0.360 4.532 -6.756 1.00 0.29 H new ATOM 0 HA ALA A 49 -1.555 3.698 -8.637 1.00 0.34 H new ATOM 0 HB1 ALA A 49 -0.428 1.508 -8.422 1.00 0.38 H new ATOM 0 HB2 ALA A 49 0.728 2.851 -8.595 1.00 0.38 H new ATOM 0 HB3 ALA A 49 0.449 2.117 -6.998 1.00 0.38 H new ATOM 721 N ALA A 50 -2.189 2.797 -5.555 1.00 0.34 N ATOM 722 CA ALA A 50 -3.229 2.236 -4.692 1.00 0.37 C ATOM 723 C ALA A 50 -4.561 2.922 -4.939 1.00 0.36 C ATOM 724 O ALA A 50 -5.615 2.264 -4.968 1.00 0.38 O ATOM 725 CB ALA A 50 -2.837 2.341 -3.224 1.00 0.38 C ATOM 0 H ALA A 50 -1.412 3.225 -5.051 1.00 0.34 H new ATOM 0 HA ALA A 50 -3.335 1.180 -4.939 1.00 0.37 H new ATOM 0 HB1 ALA A 50 -3.628 1.917 -2.605 1.00 0.38 H new ATOM 0 HB2 ALA A 50 -1.910 1.793 -3.055 1.00 0.38 H new ATOM 0 HB3 ALA A 50 -2.692 3.389 -2.960 1.00 0.38 H new ATOM 731 N GLU A 51 -4.508 4.233 -5.178 1.00 0.36 N ATOM 732 CA GLU A 51 -5.692 5.016 -5.458 1.00 0.39 C ATOM 733 C GLU A 51 -6.395 4.482 -6.694 1.00 0.42 C ATOM 734 O GLU A 51 -7.598 4.303 -6.700 1.00 0.53 O ATOM 735 CB GLU A 51 -5.341 6.480 -5.677 1.00 0.37 C ATOM 736 CG GLU A 51 -4.572 7.130 -4.552 1.00 0.47 C ATOM 737 CD GLU A 51 -4.355 8.606 -4.789 1.00 0.94 C ATOM 738 OE1 GLU A 51 -3.481 8.980 -5.602 1.00 1.36 O ATOM 739 OE2 GLU A 51 -5.046 9.422 -4.161 1.00 1.11 O ATOM 0 H GLU A 51 -3.642 4.772 -5.181 1.00 0.36 H new ATOM 0 HA GLU A 51 -6.354 4.937 -4.595 1.00 0.39 H new ATOM 0 HB2 GLU A 51 -4.755 6.564 -6.593 1.00 0.37 H new ATOM 0 HB3 GLU A 51 -6.263 7.039 -5.836 1.00 0.37 H new ATOM 0 HG2 GLU A 51 -5.112 6.989 -3.616 1.00 0.47 H new ATOM 0 HG3 GLU A 51 -3.607 6.636 -4.440 1.00 0.47 H new ATOM 746 N GLU A 52 -5.626 4.177 -7.711 1.00 0.40 N ATOM 747 CA GLU A 52 -6.179 3.678 -8.954 1.00 0.48 C ATOM 748 C GLU A 52 -6.618 2.221 -8.822 1.00 0.43 C ATOM 749 O GLU A 52 -7.677 1.834 -9.323 1.00 0.55 O ATOM 750 CB GLU A 52 -5.154 3.785 -10.082 1.00 0.61 C ATOM 751 CG GLU A 52 -5.660 3.227 -11.405 1.00 0.77 C ATOM 752 CD GLU A 52 -4.623 3.205 -12.488 1.00 1.23 C ATOM 753 OE1 GLU A 52 -4.374 4.251 -13.117 1.00 1.49 O ATOM 754 OE2 GLU A 52 -3.993 2.151 -12.703 1.00 2.09 O ATOM 0 H GLU A 52 -4.610 4.265 -7.705 1.00 0.40 H new ATOM 0 HA GLU A 52 -7.049 4.292 -9.188 1.00 0.48 H new ATOM 0 HB2 GLU A 52 -4.880 4.831 -10.217 1.00 0.61 H new ATOM 0 HB3 GLU A 52 -4.248 3.253 -9.793 1.00 0.61 H new ATOM 0 HG2 GLU A 52 -6.026 2.213 -11.245 1.00 0.77 H new ATOM 0 HG3 GLU A 52 -6.509 3.823 -11.739 1.00 0.77 H new ATOM 761 N ARG A 53 -5.837 1.438 -8.088 1.00 0.34 N ATOM 762 CA ARG A 53 -6.003 -0.003 -8.033 1.00 0.34 C ATOM 763 C ARG A 53 -7.311 -0.378 -7.398 1.00 0.31 C ATOM 764 O ARG A 53 -7.951 -1.349 -7.789 1.00 0.44 O ATOM 765 CB ARG A 53 -4.851 -0.667 -7.257 1.00 0.40 C ATOM 766 CG ARG A 53 -4.876 -2.207 -7.265 1.00 0.53 C ATOM 767 CD ARG A 53 -4.420 -2.802 -8.603 1.00 0.70 C ATOM 768 NE ARG A 53 -5.179 -2.312 -9.768 1.00 1.27 N ATOM 769 CZ ARG A 53 -4.704 -2.277 -11.023 1.00 1.88 C ATOM 770 NH1 ARG A 53 -3.582 -2.911 -11.339 1.00 2.23 N ATOM 771 NH2 ARG A 53 -5.396 -1.651 -11.968 1.00 2.75 N ATOM 0 H ARG A 53 -5.070 1.788 -7.514 1.00 0.34 H new ATOM 0 HA ARG A 53 -5.993 -0.364 -9.062 1.00 0.34 H new ATOM 0 HB2 ARG A 53 -3.904 -0.330 -7.679 1.00 0.40 H new ATOM 0 HB3 ARG A 53 -4.880 -0.322 -6.224 1.00 0.40 H new ATOM 0 HG2 ARG A 53 -4.232 -2.580 -6.468 1.00 0.53 H new ATOM 0 HG3 ARG A 53 -5.887 -2.551 -7.046 1.00 0.53 H new ATOM 0 HD2 ARG A 53 -3.364 -2.575 -8.749 1.00 0.70 H new ATOM 0 HD3 ARG A 53 -4.509 -3.887 -8.555 1.00 0.70 H new ATOM 0 HE ARG A 53 -6.129 -1.977 -9.610 1.00 1.27 H new ATOM 0 HH11 ARG A 53 -3.072 -3.431 -10.625 1.00 2.23 H new ATOM 0 HH12 ARG A 53 -3.230 -2.878 -12.296 1.00 2.23 H new ATOM 0 HH21 ARG A 53 -6.282 -1.201 -11.738 1.00 2.75 H new ATOM 0 HH22 ARG A 53 -5.041 -1.620 -12.924 1.00 2.75 H new ATOM 785 N PHE A 54 -7.704 0.391 -6.439 1.00 0.25 N ATOM 786 CA PHE A 54 -8.887 0.086 -5.695 1.00 0.31 C ATOM 787 C PHE A 54 -9.985 1.093 -5.981 1.00 0.32 C ATOM 788 O PHE A 54 -11.101 0.972 -5.469 1.00 0.36 O ATOM 789 CB PHE A 54 -8.538 0.088 -4.220 1.00 0.38 C ATOM 790 CG PHE A 54 -7.404 -0.834 -3.869 1.00 0.38 C ATOM 791 CD1 PHE A 54 -7.488 -2.193 -4.133 1.00 0.69 C ATOM 792 CD2 PHE A 54 -6.259 -0.347 -3.264 1.00 0.62 C ATOM 793 CE1 PHE A 54 -6.458 -3.041 -3.801 1.00 0.73 C ATOM 794 CE2 PHE A 54 -5.231 -1.193 -2.932 1.00 0.63 C ATOM 795 CZ PHE A 54 -5.303 -2.519 -3.248 1.00 0.46 C ATOM 0 H PHE A 54 -7.222 1.242 -6.148 1.00 0.25 H new ATOM 0 HA PHE A 54 -9.259 -0.895 -5.990 1.00 0.31 H new ATOM 0 HB2 PHE A 54 -8.277 1.102 -3.918 1.00 0.38 H new ATOM 0 HB3 PHE A 54 -9.419 -0.199 -3.646 1.00 0.38 H new ATOM 0 HD1 PHE A 54 -8.374 -2.590 -4.606 1.00 0.69 H new ATOM 0 HD2 PHE A 54 -6.174 0.708 -3.051 1.00 0.62 H new ATOM 0 HE1 PHE A 54 -6.550 -4.104 -3.970 1.00 0.73 H new ATOM 0 HE2 PHE A 54 -4.362 -0.808 -2.419 1.00 0.63 H new ATOM 0 HZ PHE A 54 -4.455 -3.163 -3.066 1.00 0.46 H new ATOM 805 N ASP A 55 -9.658 2.038 -6.850 1.00 0.38 N ATOM 806 CA ASP A 55 -10.490 3.201 -7.188 1.00 0.45 C ATOM 807 C ASP A 55 -10.894 3.939 -5.933 1.00 0.50 C ATOM 808 O ASP A 55 -12.060 3.965 -5.525 1.00 0.89 O ATOM 809 CB ASP A 55 -11.709 2.875 -8.049 1.00 0.51 C ATOM 810 CG ASP A 55 -12.313 4.133 -8.654 1.00 1.10 C ATOM 811 OD1 ASP A 55 -11.764 4.637 -9.666 1.00 1.24 O ATOM 812 OD2 ASP A 55 -13.328 4.641 -8.139 1.00 2.02 O ATOM 0 H ASP A 55 -8.776 2.023 -7.362 1.00 0.38 H new ATOM 0 HA ASP A 55 -9.867 3.846 -7.808 1.00 0.45 H new ATOM 0 HB2 ASP A 55 -11.421 2.189 -8.845 1.00 0.51 H new ATOM 0 HB3 ASP A 55 -12.458 2.365 -7.444 1.00 0.51 H new ATOM 817 N VAL A 56 -9.916 4.465 -5.289 1.00 0.40 N ATOM 818 CA VAL A 56 -10.073 5.188 -4.065 1.00 0.48 C ATOM 819 C VAL A 56 -9.258 6.457 -4.159 1.00 0.67 C ATOM 820 O VAL A 56 -8.784 6.809 -5.244 1.00 1.61 O ATOM 821 CB VAL A 56 -9.634 4.353 -2.804 1.00 0.50 C ATOM 822 CG1 VAL A 56 -10.551 3.167 -2.583 1.00 1.07 C ATOM 823 CG2 VAL A 56 -8.191 3.869 -2.940 1.00 1.21 C ATOM 0 H VAL A 56 -8.948 4.406 -5.605 1.00 0.40 H new ATOM 0 HA VAL A 56 -11.131 5.412 -3.931 1.00 0.48 H new ATOM 0 HB VAL A 56 -9.704 5.014 -1.940 1.00 0.50 H new ATOM 0 HG11 VAL A 56 -10.221 2.611 -1.705 1.00 1.07 H new ATOM 0 HG12 VAL A 56 -11.571 3.519 -2.428 1.00 1.07 H new ATOM 0 HG13 VAL A 56 -10.521 2.516 -3.457 1.00 1.07 H new ATOM 0 HG21 VAL A 56 -7.915 3.295 -2.055 1.00 1.21 H new ATOM 0 HG22 VAL A 56 -8.101 3.238 -3.824 1.00 1.21 H new ATOM 0 HG23 VAL A 56 -7.527 4.728 -3.038 1.00 1.21 H new ATOM 833 N LYS A 57 -9.063 7.111 -3.069 1.00 0.51 N ATOM 834 CA LYS A 57 -8.287 8.294 -3.051 1.00 0.49 C ATOM 835 C LYS A 57 -7.516 8.290 -1.757 1.00 0.40 C ATOM 836 O LYS A 57 -8.105 8.208 -0.684 1.00 0.52 O ATOM 837 CB LYS A 57 -9.203 9.516 -3.158 1.00 0.67 C ATOM 838 CG LYS A 57 -8.478 10.794 -3.476 1.00 1.22 C ATOM 839 CD LYS A 57 -7.856 10.750 -4.859 1.00 1.26 C ATOM 840 CE LYS A 57 -6.952 11.943 -5.105 1.00 1.28 C ATOM 841 NZ LYS A 57 -5.832 11.971 -4.143 1.00 1.67 N ATOM 0 H LYS A 57 -9.440 6.837 -2.162 1.00 0.51 H new ATOM 0 HA LYS A 57 -7.598 8.338 -3.894 1.00 0.49 H new ATOM 0 HB2 LYS A 57 -9.950 9.332 -3.930 1.00 0.67 H new ATOM 0 HB3 LYS A 57 -9.740 9.639 -2.218 1.00 0.67 H new ATOM 0 HG2 LYS A 57 -9.172 11.632 -3.414 1.00 1.22 H new ATOM 0 HG3 LYS A 57 -7.701 10.968 -2.732 1.00 1.22 H new ATOM 0 HD2 LYS A 57 -7.283 9.830 -4.971 1.00 1.26 H new ATOM 0 HD3 LYS A 57 -8.644 10.729 -5.612 1.00 1.26 H new ATOM 0 HE2 LYS A 57 -6.561 11.903 -6.122 1.00 1.28 H new ATOM 0 HE3 LYS A 57 -7.530 12.864 -5.022 1.00 1.28 H new ATOM 0 HZ1 LYS A 57 -4.990 12.372 -4.602 1.00 1.67 H new ATOM 0 HZ2 LYS A 57 -6.092 12.557 -3.324 1.00 1.67 H new ATOM 0 HZ3 LYS A 57 -5.624 11.003 -3.824 1.00 1.67 H new ATOM 855 N ILE A 58 -6.219 8.301 -1.863 1.00 0.37 N ATOM 856 CA ILE A 58 -5.340 8.238 -0.720 1.00 0.33 C ATOM 857 C ILE A 58 -4.184 9.158 -1.025 1.00 0.32 C ATOM 858 O ILE A 58 -3.268 8.789 -1.763 1.00 0.35 O ATOM 859 CB ILE A 58 -4.754 6.806 -0.479 1.00 0.33 C ATOM 860 CG1 ILE A 58 -5.836 5.729 -0.566 1.00 0.39 C ATOM 861 CG2 ILE A 58 -4.087 6.744 0.898 1.00 0.38 C ATOM 862 CD1 ILE A 58 -5.299 4.325 -0.467 1.00 0.49 C ATOM 0 H ILE A 58 -5.730 8.355 -2.757 1.00 0.37 H new ATOM 0 HA ILE A 58 -5.904 8.515 0.171 1.00 0.33 H new ATOM 0 HB ILE A 58 -4.020 6.613 -1.261 1.00 0.33 H new ATOM 0 HG12 ILE A 58 -6.561 5.889 0.232 1.00 0.39 H new ATOM 0 HG13 ILE A 58 -6.371 5.839 -1.509 1.00 0.39 H new ATOM 0 HG21 ILE A 58 -3.681 5.746 1.061 1.00 0.38 H new ATOM 0 HG22 ILE A 58 -3.281 7.476 0.945 1.00 0.38 H new ATOM 0 HG23 ILE A 58 -4.824 6.966 1.670 1.00 0.38 H new ATOM 0 HD11 ILE A 58 -6.123 3.615 -0.536 1.00 0.49 H new ATOM 0 HD12 ILE A 58 -4.596 4.146 -1.281 1.00 0.49 H new ATOM 0 HD13 ILE A 58 -4.789 4.197 0.488 1.00 0.49 H new ATOM 874 N PRO A 59 -4.227 10.379 -0.554 1.00 0.39 N ATOM 875 CA PRO A 59 -3.183 11.322 -0.838 1.00 0.44 C ATOM 876 C PRO A 59 -1.946 11.064 0.000 1.00 0.37 C ATOM 877 O PRO A 59 -2.023 10.451 1.078 1.00 0.39 O ATOM 878 CB PRO A 59 -3.803 12.660 -0.461 1.00 0.62 C ATOM 879 CG PRO A 59 -4.788 12.331 0.600 1.00 0.57 C ATOM 880 CD PRO A 59 -5.293 10.949 0.294 1.00 0.50 C ATOM 0 HA PRO A 59 -2.852 11.268 -1.875 1.00 0.44 H new ATOM 0 HB2 PRO A 59 -3.049 13.358 -0.099 1.00 0.62 H new ATOM 0 HB3 PRO A 59 -4.286 13.129 -1.318 1.00 0.62 H new ATOM 0 HG2 PRO A 59 -4.324 12.366 1.586 1.00 0.57 H new ATOM 0 HG3 PRO A 59 -5.606 13.051 0.607 1.00 0.57 H new ATOM 0 HD2 PRO A 59 -5.441 10.364 1.202 1.00 0.50 H new ATOM 0 HD3 PRO A 59 -6.250 10.976 -0.227 1.00 0.50 H new ATOM 888 N ASP A 60 -0.824 11.543 -0.497 1.00 0.39 N ATOM 889 CA ASP A 60 0.488 11.513 0.172 1.00 0.46 C ATOM 890 C ASP A 60 0.416 11.967 1.648 1.00 0.50 C ATOM 891 O ASP A 60 1.201 11.547 2.465 1.00 0.63 O ATOM 892 CB ASP A 60 1.457 12.403 -0.619 1.00 0.64 C ATOM 893 CG ASP A 60 2.779 12.662 0.070 1.00 1.34 C ATOM 894 OD1 ASP A 60 3.639 11.748 0.086 1.00 1.93 O ATOM 895 OD2 ASP A 60 2.967 13.734 0.660 1.00 2.00 O ATOM 0 H ASP A 60 -0.785 11.985 -1.415 1.00 0.39 H new ATOM 0 HA ASP A 60 0.841 10.482 0.189 1.00 0.46 H new ATOM 0 HB2 ASP A 60 1.651 11.937 -1.585 1.00 0.64 H new ATOM 0 HB3 ASP A 60 0.972 13.359 -0.817 1.00 0.64 H new ATOM 900 N ASP A 61 -0.562 12.787 1.972 1.00 0.51 N ATOM 901 CA ASP A 61 -0.741 13.283 3.330 1.00 0.63 C ATOM 902 C ASP A 61 -1.473 12.286 4.210 1.00 0.62 C ATOM 903 O ASP A 61 -1.041 11.999 5.318 1.00 0.74 O ATOM 904 CB ASP A 61 -1.487 14.604 3.348 1.00 0.74 C ATOM 905 CG ASP A 61 -0.731 15.716 2.689 1.00 1.36 C ATOM 906 OD1 ASP A 61 0.106 16.364 3.360 1.00 1.65 O ATOM 907 OD2 ASP A 61 -0.948 15.974 1.496 1.00 2.09 O ATOM 0 H ASP A 61 -1.256 13.130 1.308 1.00 0.51 H new ATOM 0 HA ASP A 61 0.261 13.432 3.731 1.00 0.63 H new ATOM 0 HB2 ASP A 61 -2.447 14.479 2.847 1.00 0.74 H new ATOM 0 HB3 ASP A 61 -1.700 14.880 4.381 1.00 0.74 H new ATOM 912 N ASP A 62 -2.572 11.737 3.718 1.00 0.57 N ATOM 913 CA ASP A 62 -3.383 10.795 4.529 1.00 0.65 C ATOM 914 C ASP A 62 -2.780 9.437 4.554 1.00 0.53 C ATOM 915 O ASP A 62 -3.078 8.630 5.443 1.00 0.59 O ATOM 916 CB ASP A 62 -4.838 10.681 4.061 1.00 0.80 C ATOM 917 CG ASP A 62 -5.699 11.869 4.384 1.00 0.98 C ATOM 918 OD1 ASP A 62 -6.066 12.056 5.548 1.00 1.58 O ATOM 919 OD2 ASP A 62 -5.969 12.675 3.480 1.00 1.54 O ATOM 0 H ASP A 62 -2.932 11.912 2.780 1.00 0.57 H new ATOM 0 HA ASP A 62 -3.386 11.220 5.533 1.00 0.65 H new ATOM 0 HB2 ASP A 62 -4.847 10.526 2.982 1.00 0.80 H new ATOM 0 HB3 ASP A 62 -5.282 9.794 4.514 1.00 0.80 H new ATOM 924 N VAL A 63 -1.933 9.177 3.590 1.00 0.42 N ATOM 925 CA VAL A 63 -1.284 7.910 3.486 1.00 0.39 C ATOM 926 C VAL A 63 -0.268 7.747 4.602 1.00 0.44 C ATOM 927 O VAL A 63 -0.001 6.665 5.016 1.00 0.50 O ATOM 928 CB VAL A 63 -0.605 7.701 2.107 1.00 0.41 C ATOM 929 CG1 VAL A 63 0.753 8.392 1.997 1.00 0.69 C ATOM 930 CG2 VAL A 63 -0.514 6.243 1.770 1.00 0.59 C ATOM 0 H VAL A 63 -1.679 9.842 2.860 1.00 0.42 H new ATOM 0 HA VAL A 63 -2.056 7.146 3.582 1.00 0.39 H new ATOM 0 HB VAL A 63 -1.245 8.183 1.367 1.00 0.41 H new ATOM 0 HG11 VAL A 63 1.176 8.208 1.009 1.00 0.69 H new ATOM 0 HG12 VAL A 63 0.628 9.465 2.144 1.00 0.69 H new ATOM 0 HG13 VAL A 63 1.425 7.997 2.759 1.00 0.69 H new ATOM 0 HG21 VAL A 63 -0.034 6.123 0.799 1.00 0.59 H new ATOM 0 HG22 VAL A 63 0.074 5.730 2.531 1.00 0.59 H new ATOM 0 HG23 VAL A 63 -1.516 5.814 1.735 1.00 0.59 H new ATOM 940 N LYS A 64 0.195 8.883 5.147 1.00 0.49 N ATOM 941 CA LYS A 64 1.255 8.948 6.176 1.00 0.63 C ATOM 942 C LYS A 64 0.885 8.245 7.489 1.00 0.64 C ATOM 943 O LYS A 64 1.686 8.170 8.414 1.00 0.85 O ATOM 944 CB LYS A 64 1.620 10.407 6.460 1.00 0.76 C ATOM 945 CG LYS A 64 2.217 11.141 5.273 1.00 0.76 C ATOM 946 CD LYS A 64 2.404 12.619 5.575 1.00 1.04 C ATOM 947 CE LYS A 64 3.062 13.350 4.417 1.00 1.55 C ATOM 948 NZ LYS A 64 4.470 12.938 4.232 1.00 2.44 N ATOM 0 H LYS A 64 -0.161 9.802 4.883 1.00 0.49 H new ATOM 0 HA LYS A 64 2.110 8.412 5.765 1.00 0.63 H new ATOM 0 HB2 LYS A 64 0.725 10.936 6.788 1.00 0.76 H new ATOM 0 HB3 LYS A 64 2.330 10.438 7.287 1.00 0.76 H new ATOM 0 HG2 LYS A 64 3.178 10.696 5.013 1.00 0.76 H new ATOM 0 HG3 LYS A 64 1.567 11.024 4.406 1.00 0.76 H new ATOM 0 HD2 LYS A 64 1.436 13.072 5.789 1.00 1.04 H new ATOM 0 HD3 LYS A 64 3.014 12.733 6.471 1.00 1.04 H new ATOM 0 HE2 LYS A 64 2.504 13.156 3.501 1.00 1.55 H new ATOM 0 HE3 LYS A 64 3.019 14.425 4.595 1.00 1.55 H new ATOM 0 HZ1 LYS A 64 4.936 13.584 3.563 1.00 2.44 H new ATOM 0 HZ2 LYS A 64 4.964 12.971 5.146 1.00 2.44 H new ATOM 0 HZ3 LYS A 64 4.502 11.969 3.856 1.00 2.44 H new ATOM 962 N ASN A 65 -0.297 7.738 7.548 1.00 0.51 N ATOM 963 CA ASN A 65 -0.829 7.113 8.721 1.00 0.57 C ATOM 964 C ASN A 65 -1.071 5.612 8.429 1.00 0.50 C ATOM 965 O ASN A 65 -1.661 4.883 9.230 1.00 0.66 O ATOM 966 CB ASN A 65 -2.143 7.846 9.035 1.00 0.65 C ATOM 967 CG ASN A 65 -2.869 7.412 10.287 1.00 1.37 C ATOM 968 OD1 ASN A 65 -2.272 6.989 11.276 1.00 1.93 O ATOM 969 ND2 ASN A 65 -4.167 7.542 10.259 1.00 1.94 N ATOM 0 H ASN A 65 -0.945 7.744 6.760 1.00 0.51 H new ATOM 0 HA ASN A 65 -0.151 7.172 9.573 1.00 0.57 H new ATOM 0 HB2 ASN A 65 -1.929 8.912 9.115 1.00 0.65 H new ATOM 0 HB3 ASN A 65 -2.817 7.719 8.187 1.00 0.65 H new ATOM 0 HD21 ASN A 65 -4.723 7.289 11.076 1.00 1.94 H new ATOM 0 HD22 ASN A 65 -4.626 7.897 9.420 1.00 1.94 H new ATOM 976 N LEU A 66 -0.563 5.139 7.293 1.00 0.42 N ATOM 977 CA LEU A 66 -0.849 3.778 6.847 1.00 0.43 C ATOM 978 C LEU A 66 0.425 2.972 6.636 1.00 0.66 C ATOM 979 O LEU A 66 0.485 2.166 5.728 1.00 1.67 O ATOM 980 CB LEU A 66 -1.570 3.804 5.514 1.00 0.41 C ATOM 981 CG LEU A 66 -2.785 4.702 5.362 1.00 0.38 C ATOM 982 CD1 LEU A 66 -3.351 4.520 3.977 1.00 0.45 C ATOM 983 CD2 LEU A 66 -3.838 4.395 6.406 1.00 0.39 C ATOM 0 H LEU A 66 0.043 5.672 6.670 1.00 0.42 H new ATOM 0 HA LEU A 66 -1.458 3.319 7.626 1.00 0.43 H new ATOM 0 HB2 LEU A 66 -0.847 4.094 4.752 1.00 0.41 H new ATOM 0 HB3 LEU A 66 -1.881 2.785 5.286 1.00 0.41 H new ATOM 0 HG LEU A 66 -2.478 5.738 5.508 1.00 0.38 H new ATOM 0 HD11 LEU A 66 -4.225 5.160 3.854 1.00 0.45 H new ATOM 0 HD12 LEU A 66 -2.597 4.790 3.237 1.00 0.45 H new ATOM 0 HD13 LEU A 66 -3.641 3.479 3.836 1.00 0.45 H new ATOM 0 HD21 LEU A 66 -4.693 5.057 6.266 1.00 0.39 H new ATOM 0 HD22 LEU A 66 -4.161 3.359 6.303 1.00 0.39 H new ATOM 0 HD23 LEU A 66 -3.419 4.548 7.401 1.00 0.39 H new ATOM 995 N LYS A 67 1.391 3.143 7.515 1.00 0.54 N ATOM 996 CA LYS A 67 2.733 2.497 7.411 1.00 0.48 C ATOM 997 C LYS A 67 2.796 0.980 7.034 1.00 0.44 C ATOM 998 O LYS A 67 3.835 0.520 6.534 1.00 0.58 O ATOM 999 CB LYS A 67 3.624 2.845 8.622 1.00 0.60 C ATOM 1000 CG LYS A 67 2.905 2.868 9.968 1.00 0.99 C ATOM 1001 CD LYS A 67 2.364 1.522 10.389 1.00 1.79 C ATOM 1002 CE LYS A 67 1.461 1.662 11.603 1.00 2.52 C ATOM 1003 NZ LYS A 67 2.149 2.275 12.763 1.00 3.18 N ATOM 0 H LYS A 67 1.290 3.736 8.339 1.00 0.54 H new ATOM 0 HA LYS A 67 3.145 2.954 6.511 1.00 0.48 H new ATOM 0 HB2 LYS A 67 4.438 2.122 8.674 1.00 0.60 H new ATOM 0 HB3 LYS A 67 4.076 3.822 8.452 1.00 0.60 H new ATOM 0 HG2 LYS A 67 3.594 3.228 10.732 1.00 0.99 H new ATOM 0 HG3 LYS A 67 2.082 3.581 9.919 1.00 0.99 H new ATOM 0 HD2 LYS A 67 1.808 1.074 9.565 1.00 1.79 H new ATOM 0 HD3 LYS A 67 3.190 0.849 10.619 1.00 1.79 H new ATOM 0 HE2 LYS A 67 0.595 2.269 11.338 1.00 2.52 H new ATOM 0 HE3 LYS A 67 1.086 0.679 11.887 1.00 2.52 H new ATOM 0 HZ1 LYS A 67 1.533 2.223 13.599 1.00 3.18 H new ATOM 0 HZ2 LYS A 67 3.034 1.763 12.952 1.00 3.18 H new ATOM 0 HZ3 LYS A 67 2.364 3.271 12.553 1.00 3.18 H new ATOM 1017 N THR A 68 1.738 0.210 7.263 1.00 0.36 N ATOM 1018 CA THR A 68 1.763 -1.180 6.858 1.00 0.32 C ATOM 1019 C THR A 68 0.828 -1.428 5.708 1.00 0.30 C ATOM 1020 O THR A 68 -0.037 -0.611 5.397 1.00 0.35 O ATOM 1021 CB THR A 68 1.381 -2.187 7.976 1.00 0.35 C ATOM 1022 OG1 THR A 68 0.079 -1.909 8.502 1.00 0.51 O ATOM 1023 CG2 THR A 68 2.381 -2.208 9.076 1.00 0.34 C ATOM 0 H THR A 68 0.877 0.518 7.715 1.00 0.36 H new ATOM 0 HA THR A 68 2.803 -1.352 6.582 1.00 0.32 H new ATOM 0 HB THR A 68 1.370 -3.175 7.515 1.00 0.35 H new ATOM 0 HG1 THR A 68 0.135 -1.164 9.137 1.00 0.51 H new ATOM 0 HG21 THR A 68 2.072 -2.927 9.835 1.00 0.34 H new ATOM 0 HG22 THR A 68 3.354 -2.496 8.678 1.00 0.34 H new ATOM 0 HG23 THR A 68 2.451 -1.216 9.523 1.00 0.34 H new ATOM 1031 N VAL A 69 0.967 -2.580 5.118 1.00 0.27 N ATOM 1032 CA VAL A 69 0.036 -3.056 4.118 1.00 0.26 C ATOM 1033 C VAL A 69 -1.357 -3.177 4.740 1.00 0.27 C ATOM 1034 O VAL A 69 -2.363 -2.806 4.123 1.00 0.34 O ATOM 1035 CB VAL A 69 0.484 -4.417 3.578 1.00 0.28 C ATOM 1036 CG1 VAL A 69 1.587 -4.264 2.570 1.00 0.29 C ATOM 1037 CG2 VAL A 69 0.999 -5.240 4.692 1.00 0.35 C ATOM 0 H VAL A 69 1.733 -3.225 5.314 1.00 0.27 H new ATOM 0 HA VAL A 69 0.007 -2.347 3.291 1.00 0.26 H new ATOM 0 HB VAL A 69 -0.376 -4.889 3.104 1.00 0.28 H new ATOM 0 HG11 VAL A 69 1.884 -5.247 2.204 1.00 0.29 H new ATOM 0 HG12 VAL A 69 1.236 -3.657 1.735 1.00 0.29 H new ATOM 0 HG13 VAL A 69 2.442 -3.777 3.038 1.00 0.29 H new ATOM 0 HG21 VAL A 69 1.319 -6.210 4.310 1.00 0.35 H new ATOM 0 HG22 VAL A 69 1.846 -4.735 5.156 1.00 0.35 H new ATOM 0 HG23 VAL A 69 0.212 -5.383 5.433 1.00 0.35 H new ATOM 1047 N GLY A 70 -1.394 -3.711 5.959 1.00 0.26 N ATOM 1048 CA GLY A 70 -2.612 -3.811 6.708 1.00 0.30 C ATOM 1049 C GLY A 70 -3.246 -2.463 6.952 1.00 0.28 C ATOM 1050 O GLY A 70 -4.426 -2.307 6.720 1.00 0.30 O ATOM 0 H GLY A 70 -0.575 -4.081 6.441 1.00 0.26 H new ATOM 0 HA2 GLY A 70 -3.315 -4.449 6.172 1.00 0.30 H new ATOM 0 HA3 GLY A 70 -2.409 -4.293 7.664 1.00 0.30 H new ATOM 1054 N ASP A 71 -2.441 -1.472 7.365 1.00 0.29 N ATOM 1055 CA ASP A 71 -2.951 -0.119 7.665 1.00 0.32 C ATOM 1056 C ASP A 71 -3.468 0.548 6.423 1.00 0.27 C ATOM 1057 O ASP A 71 -4.471 1.261 6.473 1.00 0.29 O ATOM 1058 CB ASP A 71 -1.916 0.801 8.350 1.00 0.46 C ATOM 1059 CG ASP A 71 -1.665 0.511 9.818 1.00 1.01 C ATOM 1060 OD1 ASP A 71 -2.480 0.940 10.681 1.00 1.19 O ATOM 1061 OD2 ASP A 71 -0.612 -0.076 10.148 1.00 1.79 O ATOM 0 H ASP A 71 -1.436 -1.579 7.500 1.00 0.29 H new ATOM 0 HA ASP A 71 -3.764 -0.269 8.376 1.00 0.32 H new ATOM 0 HB2 ASP A 71 -0.971 0.720 7.813 1.00 0.46 H new ATOM 0 HB3 ASP A 71 -2.251 1.834 8.252 1.00 0.46 H new ATOM 1066 N ALA A 72 -2.780 0.332 5.310 1.00 0.26 N ATOM 1067 CA ALA A 72 -3.227 0.838 4.030 1.00 0.26 C ATOM 1068 C ALA A 72 -4.596 0.253 3.717 1.00 0.25 C ATOM 1069 O ALA A 72 -5.560 0.983 3.571 1.00 0.26 O ATOM 1070 CB ALA A 72 -2.224 0.503 2.938 1.00 0.29 C ATOM 0 H ALA A 72 -1.907 -0.194 5.274 1.00 0.26 H new ATOM 0 HA ALA A 72 -3.305 1.924 4.075 1.00 0.26 H new ATOM 0 HB1 ALA A 72 -2.580 0.893 1.985 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -1.261 0.954 3.177 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -2.110 -0.579 2.868 1.00 0.29 H new ATOM 1076 N THR A 73 -4.667 -1.068 3.666 1.00 0.25 N ATOM 1077 CA THR A 73 -5.906 -1.825 3.492 1.00 0.26 C ATOM 1078 C THR A 73 -7.020 -1.345 4.460 1.00 0.28 C ATOM 1079 O THR A 73 -8.137 -1.144 4.055 1.00 0.31 O ATOM 1080 CB THR A 73 -5.585 -3.294 3.768 1.00 0.27 C ATOM 1081 OG1 THR A 73 -4.584 -3.717 2.840 1.00 0.28 O ATOM 1082 CG2 THR A 73 -6.811 -4.162 3.631 1.00 0.28 C ATOM 0 H THR A 73 -3.843 -1.664 3.746 1.00 0.25 H new ATOM 0 HA THR A 73 -6.279 -1.678 2.478 1.00 0.26 H new ATOM 0 HB THR A 73 -5.226 -3.394 4.793 1.00 0.27 H new ATOM 0 HG1 THR A 73 -3.696 -3.524 3.206 1.00 0.28 H new ATOM 0 HG21 THR A 73 -6.547 -5.200 3.834 1.00 0.28 H new ATOM 0 HG22 THR A 73 -7.570 -3.835 4.342 1.00 0.28 H new ATOM 0 HG23 THR A 73 -7.204 -4.079 2.618 1.00 0.28 H new ATOM 1090 N LYS A 74 -6.669 -1.176 5.697 1.00 0.29 N ATOM 1091 CA LYS A 74 -7.517 -0.683 6.788 1.00 0.34 C ATOM 1092 C LYS A 74 -8.166 0.670 6.426 1.00 0.31 C ATOM 1093 O LYS A 74 -9.306 0.951 6.807 1.00 0.37 O ATOM 1094 CB LYS A 74 -6.576 -0.567 7.977 1.00 0.41 C ATOM 1095 CG LYS A 74 -7.035 0.057 9.260 1.00 0.58 C ATOM 1096 CD LYS A 74 -5.841 -0.015 10.193 1.00 1.60 C ATOM 1097 CE LYS A 74 -6.001 0.738 11.481 1.00 2.24 C ATOM 1098 NZ LYS A 74 -4.759 0.631 12.278 1.00 2.93 N ATOM 0 H LYS A 74 -5.723 -1.387 6.014 1.00 0.29 H new ATOM 0 HA LYS A 74 -8.354 -1.348 7.000 1.00 0.34 H new ATOM 0 HB2 LYS A 74 -6.235 -1.574 8.215 1.00 0.41 H new ATOM 0 HB3 LYS A 74 -5.704 -0.006 7.642 1.00 0.41 H new ATOM 0 HG2 LYS A 74 -7.350 1.089 9.104 1.00 0.58 H new ATOM 0 HG3 LYS A 74 -7.890 -0.478 9.674 1.00 0.58 H new ATOM 0 HD2 LYS A 74 -5.640 -1.061 10.423 1.00 1.60 H new ATOM 0 HD3 LYS A 74 -4.966 0.370 9.670 1.00 1.60 H new ATOM 0 HE2 LYS A 74 -6.224 1.785 11.276 1.00 2.24 H new ATOM 0 HE3 LYS A 74 -6.843 0.337 12.046 1.00 2.24 H new ATOM 0 HZ1 LYS A 74 -4.754 1.367 13.013 1.00 2.93 H new ATOM 0 HZ2 LYS A 74 -4.714 -0.307 12.726 1.00 2.93 H new ATOM 0 HZ3 LYS A 74 -3.935 0.758 11.656 1.00 2.93 H new ATOM 1112 N TYR A 75 -7.448 1.465 5.661 1.00 0.26 N ATOM 1113 CA TYR A 75 -7.919 2.744 5.202 1.00 0.25 C ATOM 1114 C TYR A 75 -8.727 2.530 3.941 1.00 0.23 C ATOM 1115 O TYR A 75 -9.816 3.025 3.813 1.00 0.29 O ATOM 1116 CB TYR A 75 -6.711 3.633 4.902 1.00 0.29 C ATOM 1117 CG TYR A 75 -6.994 5.056 4.454 1.00 0.30 C ATOM 1118 CD1 TYR A 75 -7.118 6.092 5.376 1.00 0.41 C ATOM 1119 CD2 TYR A 75 -7.169 5.354 3.113 1.00 0.36 C ATOM 1120 CE1 TYR A 75 -7.399 7.379 4.967 1.00 0.47 C ATOM 1121 CE2 TYR A 75 -7.450 6.639 2.698 1.00 0.42 C ATOM 1122 CZ TYR A 75 -7.458 7.672 3.644 1.00 0.45 C ATOM 1123 OH TYR A 75 -7.827 8.923 3.214 1.00 0.53 O ATOM 0 H TYR A 75 -6.508 1.233 5.339 1.00 0.26 H new ATOM 0 HA TYR A 75 -8.540 3.223 5.959 1.00 0.25 H new ATOM 0 HB2 TYR A 75 -6.093 3.677 5.798 1.00 0.29 H new ATOM 0 HB3 TYR A 75 -6.117 3.147 4.128 1.00 0.29 H new ATOM 0 HD1 TYR A 75 -6.992 5.885 6.428 1.00 0.41 H new ATOM 0 HD2 TYR A 75 -7.084 4.566 2.379 1.00 0.36 H new ATOM 0 HE1 TYR A 75 -7.572 8.153 5.700 1.00 0.47 H new ATOM 0 HE2 TYR A 75 -7.661 6.846 1.659 1.00 0.42 H new ATOM 0 HH TYR A 75 -7.812 8.950 2.234 1.00 0.53 H new ATOM 1133 N ILE A 76 -8.166 1.759 3.031 1.00 0.22 N ATOM 1134 CA ILE A 76 -8.737 1.466 1.734 1.00 0.23 C ATOM 1135 C ILE A 76 -10.086 0.777 1.865 1.00 0.24 C ATOM 1136 O ILE A 76 -11.030 1.202 1.255 1.00 0.27 O ATOM 1137 CB ILE A 76 -7.767 0.599 0.891 1.00 0.22 C ATOM 1138 CG1 ILE A 76 -6.423 1.312 0.738 1.00 0.23 C ATOM 1139 CG2 ILE A 76 -8.359 0.332 -0.481 1.00 0.25 C ATOM 1140 CD1 ILE A 76 -5.339 0.480 0.087 1.00 0.25 C ATOM 0 H ILE A 76 -7.266 1.303 3.181 1.00 0.22 H new ATOM 0 HA ILE A 76 -8.893 2.415 1.220 1.00 0.23 H new ATOM 0 HB ILE A 76 -7.614 -0.350 1.405 1.00 0.22 H new ATOM 0 HG12 ILE A 76 -6.572 2.217 0.149 1.00 0.23 H new ATOM 0 HG13 ILE A 76 -6.079 1.626 1.723 1.00 0.23 H new ATOM 0 HG21 ILE A 76 -7.668 -0.278 -1.063 1.00 0.25 H new ATOM 0 HG22 ILE A 76 -9.306 -0.197 -0.372 1.00 0.25 H new ATOM 0 HG23 ILE A 76 -8.529 1.278 -0.995 1.00 0.25 H new ATOM 0 HD11 ILE A 76 -4.422 1.065 0.020 1.00 0.25 H new ATOM 0 HD12 ILE A 76 -5.157 -0.413 0.685 1.00 0.25 H new ATOM 0 HD13 ILE A 76 -5.657 0.187 -0.914 1.00 0.25 H new ATOM 1152 N LEU A 77 -10.163 -0.281 2.670 1.00 0.24 N ATOM 1153 CA LEU A 77 -11.424 -1.023 2.905 1.00 0.29 C ATOM 1154 C LEU A 77 -12.516 -0.063 3.362 1.00 0.34 C ATOM 1155 O LEU A 77 -13.681 -0.196 2.984 1.00 0.43 O ATOM 1156 CB LEU A 77 -11.188 -2.158 3.953 1.00 0.30 C ATOM 1157 CG LEU A 77 -12.377 -3.089 4.341 1.00 0.40 C ATOM 1158 CD1 LEU A 77 -11.842 -4.339 4.990 1.00 0.88 C ATOM 1159 CD2 LEU A 77 -13.327 -2.418 5.334 1.00 1.15 C ATOM 0 H LEU A 77 -9.363 -0.656 3.181 1.00 0.24 H new ATOM 0 HA LEU A 77 -11.751 -1.486 1.974 1.00 0.29 H new ATOM 0 HB2 LEU A 77 -10.384 -2.791 3.577 1.00 0.30 H new ATOM 0 HB3 LEU A 77 -10.824 -1.690 4.868 1.00 0.30 H new ATOM 0 HG LEU A 77 -12.924 -3.316 3.426 1.00 0.40 H new ATOM 0 HD11 LEU A 77 -12.672 -4.991 5.262 1.00 0.88 H new ATOM 0 HD12 LEU A 77 -11.185 -4.859 4.292 1.00 0.88 H new ATOM 0 HD13 LEU A 77 -11.281 -4.072 5.886 1.00 0.88 H new ATOM 0 HD21 LEU A 77 -14.141 -3.101 5.577 1.00 1.15 H new ATOM 0 HD22 LEU A 77 -12.783 -2.164 6.243 1.00 1.15 H new ATOM 0 HD23 LEU A 77 -13.736 -1.510 4.890 1.00 1.15 H new ATOM 1171 N ASP A 78 -12.107 0.904 4.125 1.00 0.32 N ATOM 1172 CA ASP A 78 -13.023 1.907 4.683 1.00 0.39 C ATOM 1173 C ASP A 78 -13.310 3.033 3.676 1.00 0.41 C ATOM 1174 O ASP A 78 -14.430 3.500 3.542 1.00 0.50 O ATOM 1175 CB ASP A 78 -12.427 2.482 5.982 1.00 0.45 C ATOM 1176 CG ASP A 78 -13.209 3.645 6.559 1.00 0.57 C ATOM 1177 OD1 ASP A 78 -14.290 3.412 7.136 1.00 0.67 O ATOM 1178 OD2 ASP A 78 -12.785 4.813 6.402 1.00 0.64 O ATOM 0 H ASP A 78 -11.131 1.038 4.391 1.00 0.32 H new ATOM 0 HA ASP A 78 -13.973 1.420 4.904 1.00 0.39 H new ATOM 0 HB2 ASP A 78 -12.374 1.688 6.727 1.00 0.45 H new ATOM 0 HB3 ASP A 78 -11.405 2.806 5.788 1.00 0.45 H new ATOM 1183 N HIS A 79 -12.297 3.412 2.956 1.00 0.37 N ATOM 1184 CA HIS A 79 -12.339 4.529 2.012 1.00 0.43 C ATOM 1185 C HIS A 79 -12.706 4.144 0.591 1.00 0.51 C ATOM 1186 O HIS A 79 -12.612 4.979 -0.314 1.00 0.91 O ATOM 1187 CB HIS A 79 -11.047 5.341 2.059 1.00 0.48 C ATOM 1188 CG HIS A 79 -11.005 6.315 3.194 1.00 0.83 C ATOM 1189 ND1 HIS A 79 -11.360 7.640 3.070 1.00 1.18 N ATOM 1190 CD2 HIS A 79 -10.638 6.152 4.479 1.00 1.15 C ATOM 1191 CE1 HIS A 79 -11.201 8.243 4.227 1.00 1.53 C ATOM 1192 NE2 HIS A 79 -10.767 7.362 5.097 1.00 1.52 N ATOM 0 H HIS A 79 -11.387 2.952 2.997 1.00 0.37 H new ATOM 0 HA HIS A 79 -13.161 5.159 2.350 1.00 0.43 H new ATOM 0 HB2 HIS A 79 -10.200 4.660 2.141 1.00 0.48 H new ATOM 0 HB3 HIS A 79 -10.931 5.882 1.120 1.00 0.48 H new ATOM 0 HD2 HIS A 79 -10.303 5.233 4.937 1.00 1.15 H new ATOM 0 HE1 HIS A 79 -11.395 9.286 4.427 1.00 1.53 H new ATOM 0 HE2 HIS A 79 -10.559 7.551 6.078 1.00 1.52 H new ATOM 1201 N GLN A 80 -13.058 2.875 0.394 1.00 0.41 N ATOM 1202 CA GLN A 80 -13.574 2.356 -0.895 1.00 0.55 C ATOM 1203 C GLN A 80 -14.607 3.309 -1.500 1.00 0.62 C ATOM 1204 O GLN A 80 -15.370 3.950 -0.764 1.00 0.89 O ATOM 1205 CB GLN A 80 -14.279 1.021 -0.674 1.00 0.87 C ATOM 1206 CG GLN A 80 -13.420 -0.143 -0.256 1.00 0.64 C ATOM 1207 CD GLN A 80 -12.350 -0.509 -1.247 1.00 0.49 C ATOM 1208 OE1 GLN A 80 -12.488 -0.324 -2.453 1.00 0.57 O ATOM 1209 NE2 GLN A 80 -11.291 -1.058 -0.742 1.00 0.51 N ATOM 0 H GLN A 80 -12.997 2.164 1.123 1.00 0.41 H new ATOM 0 HA GLN A 80 -12.721 2.250 -1.565 1.00 0.55 H new ATOM 0 HB2 GLN A 80 -15.048 1.165 0.085 1.00 0.87 H new ATOM 0 HB3 GLN A 80 -14.790 0.751 -1.598 1.00 0.87 H new ATOM 0 HG2 GLN A 80 -12.950 0.092 0.699 1.00 0.64 H new ATOM 0 HG3 GLN A 80 -14.059 -1.011 -0.092 1.00 0.64 H new ATOM 0 HE21 GLN A 80 -11.218 -1.193 0.266 1.00 0.51 H new ATOM 0 HE22 GLN A 80 -10.530 -1.356 -1.353 1.00 0.51 H new ATOM 1218 N ALA A 81 -14.625 3.409 -2.814 1.00 0.68 N ATOM 1219 CA ALA A 81 -15.587 4.251 -3.479 1.00 0.96 C ATOM 1220 C ALA A 81 -16.960 3.610 -3.391 1.00 1.47 C ATOM 1221 O ALA A 81 -17.777 4.031 -2.571 1.00 1.72 O ATOM 1222 CB ALA A 81 -15.186 4.493 -4.923 1.00 1.11 C ATOM 1223 OXT ALA A 81 -17.201 2.605 -4.080 1.00 2.36 O ATOM 0 H ALA A 81 -13.984 2.917 -3.437 1.00 0.68 H new ATOM 0 HA ALA A 81 -15.618 5.222 -2.984 1.00 0.96 H new ATOM 0 HB1 ALA A 81 -15.927 5.131 -5.404 1.00 1.11 H new ATOM 0 HB2 ALA A 81 -14.212 4.982 -4.953 1.00 1.11 H new ATOM 0 HB3 ALA A 81 -15.130 3.540 -5.450 1.00 1.11 H new