USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 501 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 69 MET CE :methyl 162:sc= -3.92! (180deg=-4.6!) USER MOD Set 1.2: A 72 GLN : amide:sc= -6.08! C(o=-10!,f=-19!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0304 X(o=-0.03,f=-0.055) USER MOD Single : A 16 GLN : amide:sc= -3.95! C(o=-4!,f=-9.8!) USER MOD Single : A 17 GLN : amide:sc= -1.3 K(o=-1.3,f=-0.69) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= -1.22 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 137:sc= -0.978 (180deg=-1.92!) USER MOD Single : A 43 GLN : amide:sc= -3.7! C(o=-3.7!,f=-2.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= -1.02 X(o=-1,f=-1.3!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -5.96! C(o=-6!,f=-13!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 133:sc= 0.0362 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc=-0.00163 (180deg=-0.00163) USER MOD Single : A 64 ASN : amide:sc= -2.04 K(o=-2,f=-0.45) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -0.958 -9.358 -10.668 1.00 0.00 N ATOM 60 CA GLY A 7 -1.062 -7.950 -10.328 1.00 0.00 C ATOM 61 C GLY A 7 -0.328 -7.646 -9.021 1.00 0.00 C ATOM 62 O GLY A 7 0.098 -8.560 -8.316 1.00 0.00 O ATOM 0 HA2 GLY A 7 -0.644 -7.346 -11.133 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.112 -7.672 -10.233 1.00 0.00 H new ATOM 66 N PRO A 8 -0.200 -6.324 -8.727 1.00 0.00 N ATOM 67 CA PRO A 8 0.474 -5.888 -7.517 1.00 0.00 C ATOM 68 C PRO A 8 -0.408 -6.110 -6.287 1.00 0.00 C ATOM 69 O PRO A 8 0.095 -6.386 -5.199 1.00 0.00 O ATOM 70 CB PRO A 8 0.803 -4.423 -7.755 1.00 0.00 C ATOM 71 CG PRO A 8 -0.105 -3.971 -8.888 1.00 0.00 C ATOM 72 CD PRO A 8 -0.692 -5.213 -9.538 1.00 0.00 C ATOM 0 HA PRO A 8 1.380 -6.458 -7.313 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.629 -3.832 -6.856 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.852 -4.297 -8.021 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.899 -3.328 -8.508 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.456 -3.387 -9.618 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.781 -5.179 -9.544 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.370 -5.307 -10.575 1.00 0.00 H new ATOM 80 N ILE A 9 -1.709 -5.983 -6.501 1.00 0.00 N ATOM 81 CA ILE A 9 -2.667 -6.166 -5.424 1.00 0.00 C ATOM 82 C ILE A 9 -2.602 -7.613 -4.931 1.00 0.00 C ATOM 83 O ILE A 9 -2.173 -7.872 -3.807 1.00 0.00 O ATOM 84 CB ILE A 9 -4.064 -5.731 -5.868 1.00 0.00 C ATOM 85 CG1 ILE A 9 -4.012 -4.390 -6.604 1.00 0.00 C ATOM 86 CG2 ILE A 9 -5.031 -5.697 -4.683 1.00 0.00 C ATOM 87 CD1 ILE A 9 -3.177 -3.370 -5.827 1.00 0.00 C ATOM 0 H ILE A 9 -2.123 -5.755 -7.405 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.414 -5.527 -4.578 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.444 -6.471 -6.572 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.586 -4.533 -7.597 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.023 -4.008 -6.742 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.017 -5.384 -5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.099 -6.691 -4.240 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.667 -4.991 -3.936 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -3.156 -2.426 -6.372 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.619 -3.212 -4.843 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.160 -3.745 -5.712 1.00 0.00 H new ATOM 99 N SER A 10 -3.033 -8.519 -5.796 1.00 0.00 N ATOM 100 CA SER A 10 -3.030 -9.934 -5.462 1.00 0.00 C ATOM 101 C SER A 10 -1.660 -10.338 -4.913 1.00 0.00 C ATOM 102 O SER A 10 -1.567 -10.917 -3.831 1.00 0.00 O ATOM 103 CB SER A 10 -3.386 -10.788 -6.681 1.00 0.00 C ATOM 104 OG SER A 10 -2.794 -12.082 -6.617 1.00 0.00 O ATOM 0 H SER A 10 -3.387 -8.301 -6.728 1.00 0.00 H new ATOM 0 HA SER A 10 -3.787 -10.107 -4.697 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.469 -10.888 -6.750 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.054 -10.282 -7.588 1.00 0.00 H new ATOM 0 HG SER A 10 -3.046 -12.597 -7.412 1.00 0.00 H new ATOM 110 N ARG A 11 -0.631 -10.018 -5.683 1.00 0.00 N ATOM 111 CA ARG A 11 0.729 -10.341 -5.287 1.00 0.00 C ATOM 112 C ARG A 11 0.965 -9.945 -3.828 1.00 0.00 C ATOM 113 O ARG A 11 1.648 -10.655 -3.092 1.00 0.00 O ATOM 114 CB ARG A 11 1.747 -9.621 -6.175 1.00 0.00 C ATOM 115 CG ARG A 11 3.172 -10.073 -5.852 1.00 0.00 C ATOM 116 CD ARG A 11 3.988 -10.272 -7.131 1.00 0.00 C ATOM 117 NE ARG A 11 5.423 -10.411 -6.800 1.00 0.00 N ATOM 118 CZ ARG A 11 6.383 -10.653 -7.704 1.00 0.00 C ATOM 119 NH1 ARG A 11 6.065 -10.785 -8.999 1.00 0.00 N ATOM 120 NH2 ARG A 11 7.659 -10.764 -7.312 1.00 0.00 N ATOM 0 H ARG A 11 -0.712 -9.538 -6.579 1.00 0.00 H new ATOM 0 HA ARG A 11 0.861 -11.417 -5.401 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.527 -9.822 -7.223 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.662 -8.544 -6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.658 -9.331 -5.218 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.142 -11.005 -5.287 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.641 -11.160 -7.659 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.841 -9.425 -7.801 1.00 0.00 H new ATOM 0 HE ARG A 11 5.699 -10.317 -5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.093 -10.701 -9.297 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.795 -10.969 -9.687 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.900 -10.664 -6.326 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.390 -10.948 -8.000 1.00 0.00 H new ATOM 134 N LEU A 12 0.388 -8.812 -3.455 1.00 0.00 N ATOM 135 CA LEU A 12 0.527 -8.314 -2.097 1.00 0.00 C ATOM 136 C LEU A 12 -0.364 -9.135 -1.163 1.00 0.00 C ATOM 137 O LEU A 12 0.081 -9.576 -0.105 1.00 0.00 O ATOM 138 CB LEU A 12 0.249 -6.810 -2.048 1.00 0.00 C ATOM 139 CG LEU A 12 1.042 -6.015 -1.008 1.00 0.00 C ATOM 140 CD1 LEU A 12 0.330 -4.706 -0.659 1.00 0.00 C ATOM 141 CD2 LEU A 12 1.322 -6.864 0.234 1.00 0.00 C ATOM 0 H LEU A 12 -0.176 -8.225 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 12 1.552 -8.437 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.456 -6.390 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.814 -6.663 -1.856 1.00 0.00 H new ATOM 0 HG LEU A 12 2.006 -5.751 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.914 -4.160 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.225 -4.098 -1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.657 -4.926 -0.252 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.887 -6.276 0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.378 -7.179 0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.901 -7.743 -0.049 1.00 0.00 H new ATOM 153 N ALA A 13 -1.606 -9.315 -1.588 1.00 0.00 N ATOM 154 CA ALA A 13 -2.563 -10.075 -0.803 1.00 0.00 C ATOM 155 C ALA A 13 -2.008 -11.479 -0.550 1.00 0.00 C ATOM 156 O ALA A 13 -2.109 -11.999 0.560 1.00 0.00 O ATOM 157 CB ALA A 13 -3.910 -10.102 -1.527 1.00 0.00 C ATOM 0 H ALA A 13 -1.971 -8.947 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.724 -9.605 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.628 -10.672 -0.938 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.274 -9.083 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.789 -10.570 -2.504 1.00 0.00 H new ATOM 163 N GLN A 14 -1.435 -12.051 -1.598 1.00 0.00 N ATOM 164 CA GLN A 14 -0.864 -13.384 -1.504 1.00 0.00 C ATOM 165 C GLN A 14 0.268 -13.405 -0.475 1.00 0.00 C ATOM 166 O GLN A 14 0.531 -14.435 0.143 1.00 0.00 O ATOM 167 CB GLN A 14 -0.374 -13.869 -2.870 1.00 0.00 C ATOM 168 CG GLN A 14 -1.547 -14.298 -3.753 1.00 0.00 C ATOM 169 CD GLN A 14 -1.131 -15.417 -4.711 1.00 0.00 C ATOM 170 OE1 GLN A 14 -0.674 -16.475 -4.310 1.00 0.00 O ATOM 171 NE2 GLN A 14 -1.313 -15.124 -5.996 1.00 0.00 N ATOM 0 H GLN A 14 -1.354 -11.616 -2.517 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.644 -14.069 -1.171 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.185 -13.074 -3.363 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.312 -14.706 -2.738 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.373 -14.638 -3.128 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.910 -13.443 -4.323 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.700 -14.219 -6.263 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.065 -15.804 -6.714 1.00 0.00 H new ATOM 180 N ILE A 15 0.909 -12.255 -0.324 1.00 0.00 N ATOM 181 CA ILE A 15 2.007 -12.129 0.618 1.00 0.00 C ATOM 182 C ILE A 15 1.444 -11.968 2.032 1.00 0.00 C ATOM 183 O ILE A 15 2.021 -12.471 2.995 1.00 0.00 O ATOM 184 CB ILE A 15 2.946 -10.996 0.198 1.00 0.00 C ATOM 185 CG1 ILE A 15 3.631 -11.317 -1.132 1.00 0.00 C ATOM 186 CG2 ILE A 15 3.958 -10.684 1.303 1.00 0.00 C ATOM 187 CD1 ILE A 15 4.107 -10.039 -1.826 1.00 0.00 C ATOM 0 H ILE A 15 0.688 -11.402 -0.839 1.00 0.00 H new ATOM 0 HA ILE A 15 2.615 -13.033 0.617 1.00 0.00 H new ATOM 0 HB ILE A 15 2.349 -10.097 0.045 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.480 -11.978 -0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.939 -11.852 -1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.613 -9.875 0.979 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.429 -10.382 2.207 1.00 0.00 H new ATOM 0 HG23 ILE A 15 4.554 -11.572 1.512 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.590 -10.295 -2.769 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.253 -9.391 -2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.818 -9.519 -1.184 1.00 0.00 H new ATOM 199 N GLN A 16 0.324 -11.264 2.112 1.00 0.00 N ATOM 200 CA GLN A 16 -0.323 -11.030 3.392 1.00 0.00 C ATOM 201 C GLN A 16 -0.898 -12.337 3.942 1.00 0.00 C ATOM 202 O GLN A 16 -0.925 -12.546 5.153 1.00 0.00 O ATOM 203 CB GLN A 16 -1.411 -9.961 3.269 1.00 0.00 C ATOM 204 CG GLN A 16 -0.820 -8.629 2.804 1.00 0.00 C ATOM 205 CD GLN A 16 0.525 -8.359 3.482 1.00 0.00 C ATOM 206 OE1 GLN A 16 1.514 -8.029 2.848 1.00 0.00 O ATOM 207 NE2 GLN A 16 0.507 -8.517 4.802 1.00 0.00 N ATOM 0 H GLN A 16 -0.152 -10.848 1.311 1.00 0.00 H new ATOM 0 HA GLN A 16 0.425 -10.661 4.094 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.172 -10.292 2.563 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.905 -9.828 4.231 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.689 -8.643 1.722 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.514 -7.820 3.031 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.355 -8.795 5.271 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.355 -8.360 5.346 1.00 0.00 H new ATOM 216 N GLN A 17 -1.345 -13.182 3.024 1.00 0.00 N ATOM 217 CA GLN A 17 -1.918 -14.463 3.402 1.00 0.00 C ATOM 218 C GLN A 17 -0.812 -15.498 3.615 1.00 0.00 C ATOM 219 O GLN A 17 -0.855 -16.271 4.570 1.00 0.00 O ATOM 220 CB GLN A 17 -2.925 -14.944 2.355 1.00 0.00 C ATOM 221 CG GLN A 17 -2.231 -15.758 1.261 1.00 0.00 C ATOM 222 CD GLN A 17 -3.221 -16.161 0.166 1.00 0.00 C ATOM 223 OE1 GLN A 17 -4.388 -16.419 0.413 1.00 0.00 O ATOM 224 NE2 GLN A 17 -2.692 -16.201 -1.053 1.00 0.00 N ATOM 0 H GLN A 17 -1.322 -13.005 2.020 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.454 -14.335 4.342 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.692 -15.552 2.835 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.430 -14.087 1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.421 -15.173 0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.782 -16.651 1.696 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.707 -15.973 -1.189 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.271 -16.460 -1.852 1.00 0.00 H new ATOM 233 N ALA A 18 0.155 -15.479 2.708 1.00 0.00 N ATOM 234 CA ALA A 18 1.271 -16.406 2.785 1.00 0.00 C ATOM 235 C ALA A 18 2.077 -16.123 4.054 1.00 0.00 C ATOM 236 O ALA A 18 2.666 -17.034 4.635 1.00 0.00 O ATOM 237 CB ALA A 18 2.120 -16.289 1.517 1.00 0.00 C ATOM 0 H ALA A 18 0.188 -14.836 1.917 1.00 0.00 H new ATOM 0 HA ALA A 18 0.913 -17.434 2.844 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.957 -16.984 1.574 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.509 -16.528 0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.499 -15.271 1.426 1.00 0.00 H new ATOM 243 N ARG A 19 2.078 -14.858 4.447 1.00 0.00 N ATOM 244 CA ARG A 19 2.802 -14.444 5.637 1.00 0.00 C ATOM 245 C ARG A 19 2.020 -14.829 6.895 1.00 0.00 C ATOM 246 O ARG A 19 2.584 -14.890 7.986 1.00 0.00 O ATOM 247 CB ARG A 19 3.043 -12.933 5.637 1.00 0.00 C ATOM 248 CG ARG A 19 4.288 -12.577 4.823 1.00 0.00 C ATOM 249 CD ARG A 19 4.544 -11.068 4.844 1.00 0.00 C ATOM 250 NE ARG A 19 5.976 -10.802 5.104 1.00 0.00 N ATOM 251 CZ ARG A 19 6.539 -10.841 6.319 1.00 0.00 C ATOM 252 NH1 ARG A 19 5.795 -11.136 7.393 1.00 0.00 N ATOM 253 NH2 ARG A 19 7.847 -10.585 6.460 1.00 0.00 N ATOM 0 H ARG A 19 1.589 -14.106 3.962 1.00 0.00 H new ATOM 0 HA ARG A 19 3.765 -14.954 5.634 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.174 -12.422 5.222 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.161 -12.580 6.661 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.154 -13.102 5.227 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.163 -12.914 3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.251 -10.628 3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.932 -10.598 5.614 1.00 0.00 H new ATOM 0 HE ARG A 19 6.572 -10.575 4.308 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.800 -11.331 7.286 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.224 -11.166 8.318 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.414 -10.360 5.642 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.276 -10.615 7.385 1.00 0.00 H new ATOM 267 N LYS A 20 0.734 -15.080 6.700 1.00 0.00 N ATOM 268 CA LYS A 20 -0.131 -15.457 7.805 1.00 0.00 C ATOM 269 C LYS A 20 -0.260 -14.279 8.772 1.00 0.00 C ATOM 270 O LYS A 20 -0.428 -14.473 9.974 1.00 0.00 O ATOM 271 CB LYS A 20 0.374 -16.742 8.465 1.00 0.00 C ATOM 272 CG LYS A 20 -0.245 -17.977 7.807 1.00 0.00 C ATOM 273 CD LYS A 20 0.524 -19.244 8.187 1.00 0.00 C ATOM 274 CE LYS A 20 -0.308 -20.496 7.903 1.00 0.00 C ATOM 275 NZ LYS A 20 -0.149 -21.482 8.995 1.00 0.00 N ATOM 0 H LYS A 20 0.270 -15.030 5.793 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.134 -15.684 7.444 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.460 -16.791 8.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.129 -16.730 9.527 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.286 -18.074 8.114 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.242 -17.856 6.724 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.458 -19.289 7.627 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.788 -19.210 9.244 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.359 -20.226 7.799 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.002 -20.939 6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.720 -22.326 8.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.852 -21.753 9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.467 -21.061 9.891 1.00 0.00 H new ATOM 289 N GLU A 21 -0.176 -13.082 8.209 1.00 0.00 N ATOM 290 CA GLU A 21 -0.282 -11.871 9.007 1.00 0.00 C ATOM 291 C GLU A 21 -1.696 -11.295 8.911 1.00 0.00 C ATOM 292 O GLU A 21 -2.476 -11.395 9.857 1.00 0.00 O ATOM 293 CB GLU A 21 0.762 -10.839 8.576 1.00 0.00 C ATOM 294 CG GLU A 21 2.180 -11.361 8.811 1.00 0.00 C ATOM 295 CD GLU A 21 2.532 -11.342 10.300 1.00 0.00 C ATOM 296 OE1 GLU A 21 2.867 -10.241 10.789 1.00 0.00 O ATOM 297 OE2 GLU A 21 2.458 -12.428 10.915 1.00 0.00 O ATOM 0 H GLU A 21 -0.036 -12.925 7.211 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.085 -12.125 10.048 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.629 -10.601 7.521 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.615 -9.913 9.133 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.266 -12.377 8.426 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.893 -10.750 8.257 1.00 0.00 H new ATOM 304 N LYS A 22 -1.983 -10.704 7.761 1.00 0.00 N ATOM 305 CA LYS A 22 -3.290 -10.111 7.530 1.00 0.00 C ATOM 306 C LYS A 22 -3.256 -9.302 6.232 1.00 0.00 C ATOM 307 O LYS A 22 -2.301 -8.569 5.979 1.00 0.00 O ATOM 308 CB LYS A 22 -3.733 -9.300 8.749 1.00 0.00 C ATOM 309 CG LYS A 22 -5.007 -9.884 9.363 1.00 0.00 C ATOM 310 CD LYS A 22 -5.855 -8.789 10.013 1.00 0.00 C ATOM 311 CE LYS A 22 -7.343 -9.137 9.950 1.00 0.00 C ATOM 312 NZ LYS A 22 -7.940 -8.633 8.693 1.00 0.00 N ATOM 0 H LYS A 22 -1.333 -10.623 6.979 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.044 -10.888 7.402 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.937 -9.292 9.494 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.907 -8.264 8.457 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.588 -10.389 8.591 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.745 -10.636 10.108 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.552 -8.658 11.052 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.678 -7.839 9.508 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.473 -10.217 10.014 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.861 -8.703 10.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.950 -8.878 8.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.833 -7.600 8.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.457 -9.067 7.881 1.00 0.00 H new ATOM 326 N GLU A 23 -4.309 -9.462 5.445 1.00 0.00 N ATOM 327 CA GLU A 23 -4.412 -8.755 4.179 1.00 0.00 C ATOM 328 C GLU A 23 -3.948 -7.306 4.341 1.00 0.00 C ATOM 329 O GLU A 23 -3.899 -6.787 5.455 1.00 0.00 O ATOM 330 CB GLU A 23 -5.839 -8.816 3.632 1.00 0.00 C ATOM 331 CG GLU A 23 -6.010 -10.000 2.677 1.00 0.00 C ATOM 332 CD GLU A 23 -7.246 -9.817 1.794 1.00 0.00 C ATOM 333 OE1 GLU A 23 -7.124 -9.077 0.794 1.00 0.00 O ATOM 334 OE2 GLU A 23 -8.284 -10.422 2.138 1.00 0.00 O ATOM 0 H GLU A 23 -5.099 -10.071 5.659 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.760 -9.246 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.545 -8.905 4.457 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.073 -7.887 3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.123 -10.098 2.051 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.101 -10.923 3.249 1.00 0.00 H new ATOM 341 N PRO A 24 -3.609 -6.678 3.183 1.00 0.00 N ATOM 342 CA PRO A 24 -3.151 -5.300 3.186 1.00 0.00 C ATOM 343 C PRO A 24 -4.317 -4.334 3.409 1.00 0.00 C ATOM 344 O PRO A 24 -5.451 -4.629 3.035 1.00 0.00 O ATOM 345 CB PRO A 24 -2.471 -5.108 1.840 1.00 0.00 C ATOM 346 CG PRO A 24 -2.978 -6.234 0.954 1.00 0.00 C ATOM 347 CD PRO A 24 -3.654 -7.262 1.846 1.00 0.00 C ATOM 0 HA PRO A 24 -2.459 -5.090 4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.716 -4.135 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.386 -5.148 1.941 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -3.680 -5.850 0.214 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -2.153 -6.689 0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.680 -7.448 1.529 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -3.132 -8.219 1.814 1.00 0.00 H new ATOM 355 N ASP A 25 -3.998 -3.202 4.018 1.00 0.00 N ATOM 356 CA ASP A 25 -5.004 -2.192 4.295 1.00 0.00 C ATOM 357 C ASP A 25 -4.768 -0.980 3.391 1.00 0.00 C ATOM 358 O ASP A 25 -3.857 -0.190 3.632 1.00 0.00 O ATOM 359 CB ASP A 25 -4.925 -1.720 5.749 1.00 0.00 C ATOM 360 CG ASP A 25 -6.275 -1.559 6.451 1.00 0.00 C ATOM 361 OD1 ASP A 25 -7.179 -2.363 6.134 1.00 0.00 O ATOM 362 OD2 ASP A 25 -6.373 -0.636 7.288 1.00 0.00 O ATOM 0 H ASP A 25 -3.056 -2.962 4.328 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.984 -2.633 4.111 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.321 -2.431 6.314 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.402 -0.764 5.777 1.00 0.00 H new ATOM 367 N TYR A 26 -5.605 -0.872 2.370 1.00 0.00 N ATOM 368 CA TYR A 26 -5.498 0.230 1.428 1.00 0.00 C ATOM 369 C TYR A 26 -6.307 1.438 1.905 1.00 0.00 C ATOM 370 O TYR A 26 -7.455 1.296 2.323 1.00 0.00 O ATOM 371 CB TYR A 26 -6.092 -0.280 0.114 1.00 0.00 C ATOM 372 CG TYR A 26 -5.187 -1.255 -0.641 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.210 -0.774 -1.490 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.347 -2.616 -0.474 1.00 0.00 C ATOM 375 CE1 TYR A 26 -3.358 -1.692 -2.200 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.495 -3.533 -1.185 1.00 0.00 C ATOM 377 CZ TYR A 26 -3.543 -3.026 -2.013 1.00 0.00 C ATOM 378 OH TYR A 26 -2.738 -3.893 -2.684 1.00 0.00 O ATOM 0 H TYR A 26 -6.360 -1.529 2.174 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.460 0.546 1.323 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.043 -0.770 0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.308 0.572 -0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.085 0.291 -1.621 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.111 -2.993 0.190 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.589 -1.329 -2.866 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.609 -4.600 -1.063 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.983 -4.813 -2.453 1.00 0.00 H new ATOM 388 N ILE A 27 -5.676 2.600 1.826 1.00 0.00 N ATOM 389 CA ILE A 27 -6.322 3.833 2.244 1.00 0.00 C ATOM 390 C ILE A 27 -6.112 4.903 1.171 1.00 0.00 C ATOM 391 O ILE A 27 -4.993 5.105 0.701 1.00 0.00 O ATOM 392 CB ILE A 27 -5.833 4.250 3.632 1.00 0.00 C ATOM 393 CG1 ILE A 27 -5.672 3.033 4.545 1.00 0.00 C ATOM 394 CG2 ILE A 27 -6.755 5.307 4.244 1.00 0.00 C ATOM 395 CD1 ILE A 27 -4.210 2.588 4.612 1.00 0.00 C ATOM 0 H ILE A 27 -4.724 2.714 1.479 1.00 0.00 H new ATOM 0 HA ILE A 27 -7.398 3.685 2.341 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.848 4.705 3.524 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.028 3.275 5.546 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.289 2.213 4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -6.385 5.586 5.230 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.776 6.188 3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.763 4.902 4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.123 1.721 5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.864 2.323 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.600 3.402 5.004 1.00 0.00 H new ATOM 407 N LEU A 28 -7.206 5.560 0.814 1.00 0.00 N ATOM 408 CA LEU A 28 -7.155 6.605 -0.195 1.00 0.00 C ATOM 409 C LEU A 28 -6.653 7.901 0.444 1.00 0.00 C ATOM 410 O LEU A 28 -7.305 8.456 1.326 1.00 0.00 O ATOM 411 CB LEU A 28 -8.512 6.746 -0.888 1.00 0.00 C ATOM 412 CG LEU A 28 -8.544 7.652 -2.121 1.00 0.00 C ATOM 413 CD1 LEU A 28 -8.252 9.105 -1.742 1.00 0.00 C ATOM 414 CD2 LEU A 28 -7.592 7.139 -3.203 1.00 0.00 C ATOM 0 H LEU A 28 -8.132 5.389 1.205 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.447 6.342 -0.981 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.853 5.753 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.230 7.127 -0.162 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.550 7.625 -2.539 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.281 9.727 -2.637 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.003 9.454 -1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.264 9.171 -1.286 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.634 7.801 -4.068 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.575 7.117 -2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.888 6.133 -3.501 1.00 0.00 H new ATOM 426 N LEU A 29 -5.497 8.346 -0.027 1.00 0.00 N ATOM 427 CA LEU A 29 -4.899 9.566 0.487 1.00 0.00 C ATOM 428 C LEU A 29 -5.684 10.772 -0.034 1.00 0.00 C ATOM 429 O LEU A 29 -6.289 11.507 0.745 1.00 0.00 O ATOM 430 CB LEU A 29 -3.406 9.613 0.154 1.00 0.00 C ATOM 431 CG LEU A 29 -2.523 8.605 0.891 1.00 0.00 C ATOM 432 CD1 LEU A 29 -1.047 9.001 0.802 1.00 0.00 C ATOM 433 CD2 LEU A 29 -2.982 8.430 2.340 1.00 0.00 C ATOM 0 H LEU A 29 -4.959 7.883 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.960 9.591 1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.288 9.454 -0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.037 10.616 0.370 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.628 7.637 0.401 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.441 8.268 1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.742 9.034 -0.244 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.906 9.984 1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.337 7.708 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.926 9.388 2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.011 8.070 2.355 1.00 0.00 H new ATOM 445 N SER A 30 -5.648 10.938 -1.348 1.00 0.00 N ATOM 446 CA SER A 30 -6.348 12.042 -1.982 1.00 0.00 C ATOM 447 C SER A 30 -6.486 11.781 -3.483 1.00 0.00 C ATOM 448 O SER A 30 -6.188 10.685 -3.956 1.00 0.00 O ATOM 449 CB SER A 30 -5.623 13.367 -1.738 1.00 0.00 C ATOM 450 OG SER A 30 -6.522 14.408 -1.366 1.00 0.00 O ATOM 0 H SER A 30 -5.145 10.326 -1.991 1.00 0.00 H new ATOM 0 HA SER A 30 -7.341 12.116 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.879 13.233 -0.953 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.086 13.658 -2.641 1.00 0.00 H new ATOM 0 HG SER A 30 -6.020 15.236 -1.218 1.00 0.00 H new ATOM 456 N GLU A 31 -6.938 12.806 -4.191 1.00 0.00 N ATOM 457 CA GLU A 31 -7.119 12.701 -5.629 1.00 0.00 C ATOM 458 C GLU A 31 -7.073 14.089 -6.272 1.00 0.00 C ATOM 459 O GLU A 31 -8.023 14.862 -6.158 1.00 0.00 O ATOM 460 CB GLU A 31 -8.428 11.984 -5.965 1.00 0.00 C ATOM 461 CG GLU A 31 -9.607 12.620 -5.228 1.00 0.00 C ATOM 462 CD GLU A 31 -10.130 11.695 -4.127 1.00 0.00 C ATOM 463 OE1 GLU A 31 -10.748 10.672 -4.491 1.00 0.00 O ATOM 464 OE2 GLU A 31 -9.898 12.032 -2.946 1.00 0.00 O ATOM 0 H GLU A 31 -7.184 13.713 -3.795 1.00 0.00 H new ATOM 0 HA GLU A 31 -6.302 12.106 -6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.603 12.024 -7.040 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.350 10.931 -5.693 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.298 13.570 -4.793 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.407 12.838 -5.935 1.00 0.00 H new ATOM 605 N GLU A 39 -4.428 12.639 -10.812 1.00 0.00 N ATOM 606 CA GLU A 39 -3.509 11.827 -10.033 1.00 0.00 C ATOM 607 C GLU A 39 -4.136 11.457 -8.688 1.00 0.00 C ATOM 608 O GLU A 39 -4.444 12.332 -7.880 1.00 0.00 O ATOM 609 CB GLU A 39 -2.174 12.549 -9.835 1.00 0.00 C ATOM 610 CG GLU A 39 -1.077 11.568 -9.416 1.00 0.00 C ATOM 611 CD GLU A 39 0.311 12.180 -9.615 1.00 0.00 C ATOM 612 OE1 GLU A 39 0.401 13.423 -9.523 1.00 0.00 O ATOM 613 OE2 GLU A 39 1.250 11.390 -9.855 1.00 0.00 O ATOM 0 HA GLU A 39 -3.310 10.908 -10.584 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.886 13.049 -10.760 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -2.284 13.323 -9.075 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.210 11.293 -8.370 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.161 10.651 -10.000 1.00 0.00 H new ATOM 620 N PHE A 40 -4.308 10.158 -8.489 1.00 0.00 N ATOM 621 CA PHE A 40 -4.893 9.661 -7.255 1.00 0.00 C ATOM 622 C PHE A 40 -3.818 9.090 -6.329 1.00 0.00 C ATOM 623 O PHE A 40 -3.009 8.263 -6.746 1.00 0.00 O ATOM 624 CB PHE A 40 -5.864 8.542 -7.640 1.00 0.00 C ATOM 625 CG PHE A 40 -7.282 9.027 -7.945 1.00 0.00 C ATOM 626 CD1 PHE A 40 -7.582 9.522 -9.176 1.00 0.00 C ATOM 627 CD2 PHE A 40 -8.244 8.964 -6.985 1.00 0.00 C ATOM 628 CE1 PHE A 40 -8.899 9.972 -9.459 1.00 0.00 C ATOM 629 CE2 PHE A 40 -9.561 9.414 -7.269 1.00 0.00 C ATOM 630 CZ PHE A 40 -9.860 9.908 -8.500 1.00 0.00 C ATOM 0 H PHE A 40 -4.053 9.435 -9.161 1.00 0.00 H new ATOM 0 HA PHE A 40 -5.395 10.473 -6.728 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -5.473 8.021 -8.514 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -5.906 7.816 -6.828 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.819 9.573 -9.938 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -8.006 8.572 -6.007 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -9.137 10.365 -10.436 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -10.325 9.364 -6.507 1.00 0.00 H new ATOM 0 HZ PHE A 40 -10.862 10.250 -8.716 1.00 0.00 H new ATOM 640 N VAL A 41 -3.844 9.555 -5.088 1.00 0.00 N ATOM 641 CA VAL A 41 -2.881 9.101 -4.099 1.00 0.00 C ATOM 642 C VAL A 41 -3.480 7.936 -3.307 1.00 0.00 C ATOM 643 O VAL A 41 -4.522 8.085 -2.671 1.00 0.00 O ATOM 644 CB VAL A 41 -2.453 10.270 -3.210 1.00 0.00 C ATOM 645 CG1 VAL A 41 -1.299 9.866 -2.290 1.00 0.00 C ATOM 646 CG2 VAL A 41 -2.080 11.491 -4.053 1.00 0.00 C ATOM 0 H VAL A 41 -4.516 10.241 -4.745 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.978 8.733 -4.586 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.302 10.542 -2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.014 10.715 -1.669 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.614 9.040 -1.653 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.445 9.555 -2.892 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.779 12.308 -3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.254 11.236 -4.717 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.940 11.800 -4.646 1.00 0.00 H new ATOM 656 N MET A 42 -2.795 6.804 -3.373 1.00 0.00 N ATOM 657 CA MET A 42 -3.247 5.615 -2.670 1.00 0.00 C ATOM 658 C MET A 42 -2.235 5.191 -1.603 1.00 0.00 C ATOM 659 O MET A 42 -1.032 5.387 -1.771 1.00 0.00 O ATOM 660 CB MET A 42 -3.442 4.474 -3.671 1.00 0.00 C ATOM 661 CG MET A 42 -4.883 3.960 -3.642 1.00 0.00 C ATOM 662 SD MET A 42 -5.103 2.835 -2.273 1.00 0.00 S ATOM 663 CE MET A 42 -6.854 2.520 -2.410 1.00 0.00 C ATOM 0 H MET A 42 -1.931 6.685 -3.902 1.00 0.00 H new ATOM 0 HA MET A 42 -4.192 5.844 -2.177 1.00 0.00 H new ATOM 0 HB2 MET A 42 -3.196 4.820 -4.675 1.00 0.00 H new ATOM 0 HB3 MET A 42 -2.757 3.659 -3.437 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.575 4.797 -3.550 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.117 3.455 -4.579 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.045 1.456 -2.267 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.387 3.090 -1.649 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.202 2.821 -3.398 1.00 0.00 H new ATOM 673 N GLN A 43 -2.760 4.619 -0.530 1.00 0.00 N ATOM 674 CA GLN A 43 -1.918 4.166 0.564 1.00 0.00 C ATOM 675 C GLN A 43 -2.155 2.679 0.836 1.00 0.00 C ATOM 676 O GLN A 43 -3.252 2.171 0.611 1.00 0.00 O ATOM 677 CB GLN A 43 -2.160 5.000 1.824 1.00 0.00 C ATOM 678 CG GLN A 43 -0.919 5.014 2.719 1.00 0.00 C ATOM 679 CD GLN A 43 -1.120 5.940 3.920 1.00 0.00 C ATOM 680 OE1 GLN A 43 -0.435 6.934 4.092 1.00 0.00 O ATOM 681 NE2 GLN A 43 -2.097 5.559 4.739 1.00 0.00 N ATOM 0 H GLN A 43 -3.758 4.459 -0.395 1.00 0.00 H new ATOM 0 HA GLN A 43 -0.876 4.300 0.274 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -2.423 6.020 1.544 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.007 4.593 2.377 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.705 4.003 3.066 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.054 5.343 2.143 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.633 4.715 4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -2.310 6.111 5.570 1.00 0.00 H new ATOM 690 N VAL A 44 -1.109 2.024 1.318 1.00 0.00 N ATOM 691 CA VAL A 44 -1.190 0.606 1.623 1.00 0.00 C ATOM 692 C VAL A 44 -0.491 0.335 2.957 1.00 0.00 C ATOM 693 O VAL A 44 0.646 0.758 3.163 1.00 0.00 O ATOM 694 CB VAL A 44 -0.611 -0.213 0.467 1.00 0.00 C ATOM 695 CG1 VAL A 44 0.880 0.076 0.285 1.00 0.00 C ATOM 696 CG2 VAL A 44 -0.859 -1.708 0.676 1.00 0.00 C ATOM 0 H VAL A 44 -0.201 2.449 1.505 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.230 0.298 1.732 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.124 0.086 -0.447 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.267 -0.518 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.022 1.135 0.069 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.415 -0.182 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.438 -2.267 -0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.385 -2.029 1.603 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.931 -1.894 0.733 1.00 0.00 H new ATOM 706 N LYS A 45 -1.199 -0.369 3.828 1.00 0.00 N ATOM 707 CA LYS A 45 -0.660 -0.701 5.136 1.00 0.00 C ATOM 708 C LYS A 45 -0.544 -2.221 5.263 1.00 0.00 C ATOM 709 O LYS A 45 -1.548 -2.930 5.223 1.00 0.00 O ATOM 710 CB LYS A 45 -1.498 -0.054 6.240 1.00 0.00 C ATOM 711 CG LYS A 45 -0.626 0.320 7.441 1.00 0.00 C ATOM 712 CD LYS A 45 -1.472 0.917 8.568 1.00 0.00 C ATOM 713 CE LYS A 45 -1.489 2.445 8.489 1.00 0.00 C ATOM 714 NZ LYS A 45 -1.901 3.026 9.787 1.00 0.00 N ATOM 0 H LYS A 45 -2.141 -0.719 3.654 1.00 0.00 H new ATOM 0 HA LYS A 45 0.344 -0.293 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.991 0.837 5.852 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.283 -0.741 6.556 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.102 -0.564 7.804 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.135 1.037 7.133 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.491 0.534 8.505 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.073 0.603 9.533 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.499 2.812 8.217 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.175 2.767 7.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.907 4.064 9.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.854 2.690 10.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.231 2.733 10.527 1.00 0.00 H new ATOM 728 N VAL A 46 0.691 -2.678 5.414 1.00 0.00 N ATOM 729 CA VAL A 46 0.952 -4.101 5.548 1.00 0.00 C ATOM 730 C VAL A 46 1.754 -4.350 6.827 1.00 0.00 C ATOM 731 O VAL A 46 2.925 -3.982 6.911 1.00 0.00 O ATOM 732 CB VAL A 46 1.651 -4.625 4.292 1.00 0.00 C ATOM 733 CG1 VAL A 46 2.495 -5.861 4.610 1.00 0.00 C ATOM 734 CG2 VAL A 46 0.638 -4.922 3.185 1.00 0.00 C ATOM 0 H VAL A 46 1.522 -2.087 5.446 1.00 0.00 H new ATOM 0 HA VAL A 46 0.017 -4.654 5.638 1.00 0.00 H new ATOM 0 HB VAL A 46 2.322 -3.845 3.931 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.981 -6.214 3.700 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.253 -5.604 5.350 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.853 -6.648 5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.161 -5.293 2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.069 -5.676 3.532 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.100 -4.009 2.930 1.00 0.00 H new ATOM 744 N GLY A 47 1.092 -4.973 7.791 1.00 0.00 N ATOM 745 CA GLY A 47 1.729 -5.275 9.061 1.00 0.00 C ATOM 746 C GLY A 47 2.235 -4.000 9.739 1.00 0.00 C ATOM 747 O GLY A 47 1.442 -3.189 10.215 1.00 0.00 O ATOM 0 H GLY A 47 0.121 -5.277 7.718 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.020 -5.782 9.716 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.561 -5.960 8.900 1.00 0.00 H new ATOM 751 N ASN A 48 3.553 -3.862 9.759 1.00 0.00 N ATOM 752 CA ASN A 48 4.174 -2.699 10.370 1.00 0.00 C ATOM 753 C ASN A 48 4.852 -1.859 9.285 1.00 0.00 C ATOM 754 O ASN A 48 5.799 -1.125 9.564 1.00 0.00 O ATOM 755 CB ASN A 48 5.243 -3.113 11.383 1.00 0.00 C ATOM 756 CG ASN A 48 5.681 -1.922 12.236 1.00 0.00 C ATOM 757 OD1 ASN A 48 6.619 -1.209 11.918 1.00 0.00 O ATOM 758 ND2 ASN A 48 4.952 -1.745 13.334 1.00 0.00 N ATOM 0 H ASN A 48 4.208 -4.536 9.362 1.00 0.00 H new ATOM 0 HA ASN A 48 3.396 -2.130 10.879 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.853 -3.902 12.026 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.105 -3.526 10.859 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.165 -0.976 13.969 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.180 -2.379 13.541 1.00 0.00 H new ATOM 765 N GLU A 49 4.340 -1.995 8.070 1.00 0.00 N ATOM 766 CA GLU A 49 4.884 -1.258 6.942 1.00 0.00 C ATOM 767 C GLU A 49 3.763 -0.543 6.185 1.00 0.00 C ATOM 768 O GLU A 49 2.602 -0.942 6.265 1.00 0.00 O ATOM 769 CB GLU A 49 5.671 -2.183 6.012 1.00 0.00 C ATOM 770 CG GLU A 49 7.104 -2.375 6.512 1.00 0.00 C ATOM 771 CD GLU A 49 7.189 -3.542 7.497 1.00 0.00 C ATOM 772 OE1 GLU A 49 7.207 -4.694 7.012 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.233 -3.257 8.713 1.00 0.00 O ATOM 0 H GLU A 49 3.554 -2.605 7.842 1.00 0.00 H new ATOM 0 HA GLU A 49 5.575 -0.506 7.323 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.172 -3.150 5.948 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.686 -1.765 5.005 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.766 -2.559 5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.450 -1.461 6.995 1.00 0.00 H new ATOM 780 N VAL A 50 4.150 0.502 5.468 1.00 0.00 N ATOM 781 CA VAL A 50 3.192 1.276 4.698 1.00 0.00 C ATOM 782 C VAL A 50 3.821 1.674 3.361 1.00 0.00 C ATOM 783 O VAL A 50 5.042 1.787 3.255 1.00 0.00 O ATOM 784 CB VAL A 50 2.713 2.478 5.514 1.00 0.00 C ATOM 785 CG1 VAL A 50 3.436 3.756 5.085 1.00 0.00 C ATOM 786 CG2 VAL A 50 1.196 2.645 5.407 1.00 0.00 C ATOM 0 H VAL A 50 5.114 0.830 5.404 1.00 0.00 H new ATOM 0 HA VAL A 50 2.308 0.678 4.477 1.00 0.00 H new ATOM 0 HB VAL A 50 2.956 2.290 6.560 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.077 4.595 5.681 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.509 3.636 5.237 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.239 3.949 4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 50 0.882 3.507 5.996 1.00 0.00 H new ATOM 0 HG22 VAL A 50 0.920 2.799 4.364 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.704 1.749 5.784 1.00 0.00 H new ATOM 796 N ALA A 51 2.961 1.876 2.374 1.00 0.00 N ATOM 797 CA ALA A 51 3.417 2.259 1.049 1.00 0.00 C ATOM 798 C ALA A 51 2.364 3.151 0.389 1.00 0.00 C ATOM 799 O ALA A 51 1.249 3.277 0.893 1.00 0.00 O ATOM 800 CB ALA A 51 3.714 1.002 0.229 1.00 0.00 C ATOM 0 H ALA A 51 1.950 1.781 2.466 1.00 0.00 H new ATOM 0 HA ALA A 51 4.341 2.833 1.112 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.056 1.289 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.489 0.419 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.808 0.402 0.142 1.00 0.00 H new ATOM 806 N THR A 52 2.755 3.747 -0.728 1.00 0.00 N ATOM 807 CA THR A 52 1.858 4.623 -1.462 1.00 0.00 C ATOM 808 C THR A 52 1.867 4.270 -2.950 1.00 0.00 C ATOM 809 O THR A 52 2.823 3.675 -3.445 1.00 0.00 O ATOM 810 CB THR A 52 2.272 6.068 -1.178 1.00 0.00 C ATOM 811 OG1 THR A 52 3.696 6.022 -1.145 1.00 0.00 O ATOM 812 CG2 THR A 52 1.881 6.524 0.230 1.00 0.00 C ATOM 0 H THR A 52 3.681 3.640 -1.142 1.00 0.00 H new ATOM 0 HA THR A 52 0.826 4.495 -1.136 1.00 0.00 H new ATOM 0 HB THR A 52 1.812 6.728 -1.914 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.048 6.919 -0.968 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.198 7.556 0.379 1.00 0.00 H new ATOM 0 HG22 THR A 52 0.799 6.456 0.347 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.367 5.885 0.967 1.00 0.00 H new ATOM 820 N GLY A 53 0.790 4.650 -3.623 1.00 0.00 N ATOM 821 CA GLY A 53 0.662 4.381 -5.045 1.00 0.00 C ATOM 822 C GLY A 53 -0.050 5.532 -5.759 1.00 0.00 C ATOM 823 O GLY A 53 -1.103 5.986 -5.314 1.00 0.00 O ATOM 0 H GLY A 53 -0.002 5.142 -3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 53 1.650 4.233 -5.481 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.106 3.456 -5.195 1.00 0.00 H new ATOM 827 N THR A 54 0.553 5.970 -6.854 1.00 0.00 N ATOM 828 CA THR A 54 -0.010 7.059 -7.634 1.00 0.00 C ATOM 829 C THR A 54 -0.215 6.624 -9.086 1.00 0.00 C ATOM 830 O THR A 54 0.644 5.962 -9.667 1.00 0.00 O ATOM 831 CB THR A 54 0.911 8.271 -7.486 1.00 0.00 C ATOM 832 OG1 THR A 54 2.199 7.774 -7.839 1.00 0.00 O ATOM 833 CG2 THR A 54 1.068 8.714 -6.030 1.00 0.00 C ATOM 0 H THR A 54 1.426 5.590 -7.220 1.00 0.00 H new ATOM 0 HA THR A 54 -0.999 7.338 -7.269 1.00 0.00 H new ATOM 0 HB THR A 54 0.518 9.099 -8.076 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.858 8.496 -7.772 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.732 9.577 -5.982 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.093 8.983 -5.624 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.492 7.898 -5.445 1.00 0.00 H new ATOM 841 N GLY A 55 -1.357 7.015 -9.632 1.00 0.00 N ATOM 842 CA GLY A 55 -1.685 6.674 -11.006 1.00 0.00 C ATOM 843 C GLY A 55 -2.699 7.661 -11.588 1.00 0.00 C ATOM 844 O GLY A 55 -3.053 8.646 -10.943 1.00 0.00 O ATOM 0 H GLY A 55 -2.067 7.565 -9.148 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -0.779 6.678 -11.612 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -2.091 5.663 -11.047 1.00 0.00 H new ATOM 848 N PRO A 56 -3.149 7.354 -12.835 1.00 0.00 N ATOM 849 CA PRO A 56 -4.115 8.202 -13.511 1.00 0.00 C ATOM 850 C PRO A 56 -5.515 8.017 -12.923 1.00 0.00 C ATOM 851 O PRO A 56 -6.403 8.836 -13.154 1.00 0.00 O ATOM 852 CB PRO A 56 -4.030 7.805 -14.976 1.00 0.00 C ATOM 853 CG PRO A 56 -3.364 6.439 -14.999 1.00 0.00 C ATOM 854 CD PRO A 56 -2.752 6.195 -13.629 1.00 0.00 C ATOM 0 HA PRO A 56 -3.902 9.264 -13.386 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -5.021 7.764 -15.428 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.450 8.532 -15.545 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.092 5.663 -15.235 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.596 6.402 -15.772 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.121 5.268 -13.189 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.667 6.109 -13.689 1.00 0.00 H new ATOM 862 N ASN A 57 -5.669 6.936 -12.172 1.00 0.00 N ATOM 863 CA ASN A 57 -6.945 6.633 -11.549 1.00 0.00 C ATOM 864 C ASN A 57 -6.701 5.919 -10.218 1.00 0.00 C ATOM 865 O ASN A 57 -5.657 5.299 -10.024 1.00 0.00 O ATOM 866 CB ASN A 57 -7.785 5.709 -12.433 1.00 0.00 C ATOM 867 CG ASN A 57 -6.925 5.057 -13.517 1.00 0.00 C ATOM 868 OD1 ASN A 57 -6.258 5.717 -14.298 1.00 0.00 O ATOM 869 ND2 ASN A 57 -6.976 3.728 -13.522 1.00 0.00 N ATOM 0 H ASN A 57 -4.930 6.259 -11.981 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.478 7.572 -11.400 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.250 4.937 -11.820 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.591 6.277 -12.896 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.436 3.200 -14.208 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.555 3.237 -12.840 1.00 0.00 H new ATOM 876 N LYS A 58 -7.682 6.030 -9.334 1.00 0.00 N ATOM 877 CA LYS A 58 -7.587 5.403 -8.027 1.00 0.00 C ATOM 878 C LYS A 58 -7.087 3.966 -8.190 1.00 0.00 C ATOM 879 O LYS A 58 -6.111 3.569 -7.556 1.00 0.00 O ATOM 880 CB LYS A 58 -8.920 5.509 -7.283 1.00 0.00 C ATOM 881 CG LYS A 58 -8.697 5.807 -5.799 1.00 0.00 C ATOM 882 CD LYS A 58 -9.941 6.444 -5.175 1.00 0.00 C ATOM 883 CE LYS A 58 -10.773 5.402 -4.425 1.00 0.00 C ATOM 884 NZ LYS A 58 -12.182 5.442 -4.874 1.00 0.00 N ATOM 0 H LYS A 58 -8.547 6.545 -9.498 1.00 0.00 H new ATOM 0 HA LYS A 58 -6.859 5.926 -7.406 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -9.528 6.297 -7.729 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.476 4.578 -7.391 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -8.453 4.885 -5.272 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.844 6.476 -5.683 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -9.643 7.238 -4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.547 6.906 -5.954 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.360 4.408 -4.594 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.722 5.590 -3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.732 4.728 -4.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.578 6.386 -4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -12.227 5.240 -5.893 1.00 0.00 H new ATOM 898 N LYS A 59 -7.778 3.227 -9.045 1.00 0.00 N ATOM 899 CA LYS A 59 -7.417 1.843 -9.300 1.00 0.00 C ATOM 900 C LYS A 59 -5.893 1.722 -9.367 1.00 0.00 C ATOM 901 O LYS A 59 -5.267 1.198 -8.448 1.00 0.00 O ATOM 902 CB LYS A 59 -8.131 1.324 -10.549 1.00 0.00 C ATOM 903 CG LYS A 59 -9.491 0.722 -10.193 1.00 0.00 C ATOM 904 CD LYS A 59 -10.598 1.773 -10.288 1.00 0.00 C ATOM 905 CE LYS A 59 -11.547 1.681 -9.091 1.00 0.00 C ATOM 906 NZ LYS A 59 -12.860 2.278 -9.423 1.00 0.00 N ATOM 0 H LYS A 59 -8.586 3.561 -9.570 1.00 0.00 H new ATOM 0 HA LYS A 59 -7.752 1.205 -8.482 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -8.265 2.139 -11.260 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.513 0.571 -11.039 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -9.713 -0.107 -10.865 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -9.459 0.313 -9.183 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -10.156 2.769 -10.330 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -11.158 1.633 -11.212 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -11.678 0.638 -8.802 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -11.113 2.197 -8.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -13.492 2.207 -8.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -12.732 3.279 -9.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -13.280 1.768 -10.226 1.00 0.00 H new ATOM 920 N ILE A 60 -5.340 2.217 -10.465 1.00 0.00 N ATOM 921 CA ILE A 60 -3.902 2.172 -10.665 1.00 0.00 C ATOM 922 C ILE A 60 -3.199 2.629 -9.385 1.00 0.00 C ATOM 923 O ILE A 60 -2.276 1.969 -8.910 1.00 0.00 O ATOM 924 CB ILE A 60 -3.507 2.977 -11.905 1.00 0.00 C ATOM 925 CG1 ILE A 60 -4.041 2.319 -13.179 1.00 0.00 C ATOM 926 CG2 ILE A 60 -1.993 3.191 -11.961 1.00 0.00 C ATOM 927 CD1 ILE A 60 -4.087 3.320 -14.335 1.00 0.00 C ATOM 0 H ILE A 60 -5.863 2.651 -11.226 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.577 1.150 -10.861 1.00 0.00 H new ATOM 0 HB ILE A 60 -3.968 3.962 -11.834 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -3.407 1.474 -13.450 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.040 1.922 -12.997 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -1.739 3.766 -12.852 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.669 3.735 -11.074 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -1.490 2.225 -11.997 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -4.470 2.827 -15.228 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.741 4.151 -14.071 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.083 3.696 -14.531 1.00 0.00 H new ATOM 939 N ALA A 61 -3.663 3.755 -8.863 1.00 0.00 N ATOM 940 CA ALA A 61 -3.090 4.308 -7.648 1.00 0.00 C ATOM 941 C ALA A 61 -2.952 3.198 -6.604 1.00 0.00 C ATOM 942 O ALA A 61 -2.026 3.215 -5.794 1.00 0.00 O ATOM 943 CB ALA A 61 -3.959 5.467 -7.155 1.00 0.00 C ATOM 0 H ALA A 61 -4.429 4.299 -9.259 1.00 0.00 H new ATOM 0 HA ALA A 61 -2.094 4.706 -7.840 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -3.529 5.882 -6.243 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -4.002 6.241 -7.921 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -4.966 5.105 -6.949 1.00 0.00 H new ATOM 949 N LYS A 62 -3.886 2.260 -6.656 1.00 0.00 N ATOM 950 CA LYS A 62 -3.880 1.145 -5.725 1.00 0.00 C ATOM 951 C LYS A 62 -2.847 0.112 -6.180 1.00 0.00 C ATOM 952 O LYS A 62 -2.071 -0.393 -5.370 1.00 0.00 O ATOM 953 CB LYS A 62 -5.290 0.574 -5.563 1.00 0.00 C ATOM 954 CG LYS A 62 -5.389 -0.295 -4.308 1.00 0.00 C ATOM 955 CD LYS A 62 -5.746 -1.739 -4.667 1.00 0.00 C ATOM 956 CE LYS A 62 -7.259 -1.958 -4.618 1.00 0.00 C ATOM 957 NZ LYS A 62 -7.662 -2.497 -3.300 1.00 0.00 N ATOM 0 H LYS A 62 -4.652 2.249 -7.329 1.00 0.00 H new ATOM 0 HA LYS A 62 -3.581 1.480 -4.732 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -6.011 1.389 -5.503 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -5.550 -0.018 -6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -4.441 -0.274 -3.771 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -6.144 0.114 -3.637 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.373 -1.972 -5.664 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.253 -2.422 -3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -7.775 -1.016 -4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -7.558 -2.648 -5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.483 -1.967 -2.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -7.914 -3.501 -3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -6.872 -2.402 -2.630 1.00 0.00 H new ATOM 971 N LYS A 63 -2.871 -0.171 -7.474 1.00 0.00 N ATOM 972 CA LYS A 63 -1.946 -1.134 -8.046 1.00 0.00 C ATOM 973 C LYS A 63 -0.511 -0.653 -7.822 1.00 0.00 C ATOM 974 O LYS A 63 0.380 -1.454 -7.545 1.00 0.00 O ATOM 975 CB LYS A 63 -2.285 -1.395 -9.515 1.00 0.00 C ATOM 976 CG LYS A 63 -3.259 -2.567 -9.654 1.00 0.00 C ATOM 977 CD LYS A 63 -4.346 -2.257 -10.684 1.00 0.00 C ATOM 978 CE LYS A 63 -5.477 -1.437 -10.059 1.00 0.00 C ATOM 979 NZ LYS A 63 -6.794 -1.974 -10.467 1.00 0.00 N ATOM 0 H LYS A 63 -3.516 0.250 -8.142 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.041 -2.097 -7.545 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.723 -0.499 -9.955 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.372 -1.609 -10.070 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.715 -3.463 -9.953 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.718 -2.780 -8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.913 -1.708 -11.520 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.746 -3.187 -11.087 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.391 -1.456 -8.973 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -5.391 -0.395 -10.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.550 -1.406 -10.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.880 -1.933 -11.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -6.879 -2.961 -10.152 1.00 0.00 H new ATOM 993 N ASN A 64 -0.332 0.654 -7.951 1.00 0.00 N ATOM 994 CA ASN A 64 0.979 1.251 -7.766 1.00 0.00 C ATOM 995 C ASN A 64 1.342 1.225 -6.279 1.00 0.00 C ATOM 996 O ASN A 64 2.519 1.240 -5.924 1.00 0.00 O ATOM 997 CB ASN A 64 0.990 2.710 -8.229 1.00 0.00 C ATOM 998 CG ASN A 64 1.452 2.819 -9.684 1.00 0.00 C ATOM 999 OD1 ASN A 64 2.598 3.116 -9.978 1.00 0.00 O ATOM 1000 ND2 ASN A 64 0.498 2.563 -10.575 1.00 0.00 N ATOM 0 H ASN A 64 -1.073 1.316 -8.181 1.00 0.00 H new ATOM 0 HA ASN A 64 1.696 0.679 -8.356 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -0.009 3.135 -8.128 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.651 3.294 -7.589 1.00 0.00 H new ATOM 0 HD21 ASN A 64 0.706 2.610 -11.572 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -0.441 2.320 -10.261 1.00 0.00 H new ATOM 1007 N ALA A 65 0.308 1.186 -5.451 1.00 0.00 N ATOM 1008 CA ALA A 65 0.503 1.157 -4.012 1.00 0.00 C ATOM 1009 C ALA A 65 1.199 -0.148 -3.622 1.00 0.00 C ATOM 1010 O ALA A 65 2.265 -0.129 -3.007 1.00 0.00 O ATOM 1011 CB ALA A 65 -0.845 1.332 -3.310 1.00 0.00 C ATOM 0 H ALA A 65 -0.667 1.174 -5.750 1.00 0.00 H new ATOM 0 HA ALA A 65 1.144 1.980 -3.695 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.698 1.310 -2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.284 2.288 -3.597 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.515 0.523 -3.602 1.00 0.00 H new ATOM 1017 N ALA A 66 0.568 -1.252 -3.995 1.00 0.00 N ATOM 1018 CA ALA A 66 1.113 -2.564 -3.692 1.00 0.00 C ATOM 1019 C ALA A 66 2.516 -2.680 -4.291 1.00 0.00 C ATOM 1020 O ALA A 66 3.447 -3.124 -3.621 1.00 0.00 O ATOM 1021 CB ALA A 66 0.165 -3.645 -4.215 1.00 0.00 C ATOM 0 H ALA A 66 -0.316 -1.264 -4.504 1.00 0.00 H new ATOM 0 HA ALA A 66 1.202 -2.702 -2.614 1.00 0.00 H new ATOM 0 HB1 ALA A 66 0.574 -4.629 -3.987 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.809 -3.538 -3.737 1.00 0.00 H new ATOM 0 HB3 ALA A 66 0.053 -3.539 -5.294 1.00 0.00 H new ATOM 1027 N GLU A 67 2.624 -2.273 -5.548 1.00 0.00 N ATOM 1028 CA GLU A 67 3.897 -2.326 -6.245 1.00 0.00 C ATOM 1029 C GLU A 67 5.019 -1.809 -5.342 1.00 0.00 C ATOM 1030 O GLU A 67 6.029 -2.484 -5.153 1.00 0.00 O ATOM 1031 CB GLU A 67 3.838 -1.536 -7.554 1.00 0.00 C ATOM 1032 CG GLU A 67 4.919 -2.008 -8.528 1.00 0.00 C ATOM 1033 CD GLU A 67 4.886 -1.192 -9.822 1.00 0.00 C ATOM 1034 OE1 GLU A 67 4.906 0.053 -9.708 1.00 0.00 O ATOM 1035 OE2 GLU A 67 4.841 -1.831 -10.896 1.00 0.00 O ATOM 0 H GLU A 67 1.850 -1.905 -6.101 1.00 0.00 H new ATOM 0 HA GLU A 67 4.109 -3.365 -6.495 1.00 0.00 H new ATOM 0 HB2 GLU A 67 2.855 -1.654 -8.010 1.00 0.00 H new ATOM 0 HB3 GLU A 67 3.968 -0.474 -7.348 1.00 0.00 H new ATOM 0 HG2 GLU A 67 5.900 -1.916 -8.061 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.772 -3.064 -8.756 1.00 0.00 H new ATOM 1042 N ALA A 68 4.802 -0.615 -4.809 1.00 0.00 N ATOM 1043 CA ALA A 68 5.782 0.001 -3.930 1.00 0.00 C ATOM 1044 C ALA A 68 5.944 -0.856 -2.673 1.00 0.00 C ATOM 1045 O ALA A 68 7.060 -1.073 -2.205 1.00 0.00 O ATOM 1046 CB ALA A 68 5.351 1.433 -3.608 1.00 0.00 C ATOM 0 H ALA A 68 3.962 -0.058 -4.969 1.00 0.00 H new ATOM 0 HA ALA A 68 6.755 0.056 -4.419 1.00 0.00 H new ATOM 0 HB1 ALA A 68 6.086 1.895 -2.949 1.00 0.00 H new ATOM 0 HB2 ALA A 68 5.280 2.008 -4.531 1.00 0.00 H new ATOM 0 HB3 ALA A 68 4.379 1.418 -3.114 1.00 0.00 H new ATOM 1052 N MET A 69 4.813 -1.320 -2.163 1.00 0.00 N ATOM 1053 CA MET A 69 4.815 -2.149 -0.969 1.00 0.00 C ATOM 1054 C MET A 69 5.643 -3.417 -1.183 1.00 0.00 C ATOM 1055 O MET A 69 6.344 -3.866 -0.277 1.00 0.00 O ATOM 1056 CB MET A 69 3.377 -2.533 -0.611 1.00 0.00 C ATOM 1057 CG MET A 69 3.352 -3.643 0.441 1.00 0.00 C ATOM 1058 SD MET A 69 4.445 -3.230 1.790 1.00 0.00 S ATOM 1059 CE MET A 69 3.403 -2.100 2.698 1.00 0.00 C ATOM 0 H MET A 69 3.889 -1.138 -2.554 1.00 0.00 H new ATOM 0 HA MET A 69 5.262 -1.579 -0.155 1.00 0.00 H new ATOM 0 HB2 MET A 69 2.846 -1.658 -0.235 1.00 0.00 H new ATOM 0 HB3 MET A 69 2.851 -2.864 -1.507 1.00 0.00 H new ATOM 0 HG2 MET A 69 2.337 -3.780 0.813 1.00 0.00 H new ATOM 0 HG3 MET A 69 3.657 -4.588 -0.008 1.00 0.00 H new ATOM 0 HE1 MET A 69 3.782 -1.992 3.714 1.00 0.00 H new ATOM 0 HE2 MET A 69 3.404 -1.128 2.205 1.00 0.00 H new ATOM 0 HE3 MET A 69 2.385 -2.489 2.730 1.00 0.00 H new ATOM 1069 N LEU A 70 5.536 -3.959 -2.388 1.00 0.00 N ATOM 1070 CA LEU A 70 6.267 -5.167 -2.732 1.00 0.00 C ATOM 1071 C LEU A 70 7.751 -4.830 -2.899 1.00 0.00 C ATOM 1072 O LEU A 70 8.616 -5.604 -2.493 1.00 0.00 O ATOM 1073 CB LEU A 70 5.647 -5.836 -3.961 1.00 0.00 C ATOM 1074 CG LEU A 70 4.146 -6.123 -3.882 1.00 0.00 C ATOM 1075 CD1 LEU A 70 3.510 -6.102 -5.273 1.00 0.00 C ATOM 1076 CD2 LEU A 70 3.878 -7.439 -3.149 1.00 0.00 C ATOM 0 H LEU A 70 4.955 -3.584 -3.137 1.00 0.00 H new ATOM 0 HA LEU A 70 6.194 -5.899 -1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 70 5.830 -5.200 -4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.168 -6.777 -4.140 1.00 0.00 H new ATOM 0 HG LEU A 70 3.676 -5.329 -3.301 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.443 -6.309 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.655 -5.120 -5.724 1.00 0.00 H new ATOM 0 HD13 LEU A 70 3.978 -6.862 -5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 70 2.804 -7.620 -3.107 1.00 0.00 H new ATOM 0 HD22 LEU A 70 4.363 -8.257 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.276 -7.379 -2.136 1.00 0.00 H new ATOM 1088 N LEU A 71 7.999 -3.674 -3.496 1.00 0.00 N ATOM 1089 CA LEU A 71 9.362 -3.225 -3.721 1.00 0.00 C ATOM 1090 C LEU A 71 10.001 -2.858 -2.381 1.00 0.00 C ATOM 1091 O LEU A 71 11.122 -3.273 -2.089 1.00 0.00 O ATOM 1092 CB LEU A 71 9.391 -2.091 -4.748 1.00 0.00 C ATOM 1093 CG LEU A 71 9.593 -2.510 -6.205 1.00 0.00 C ATOM 1094 CD1 LEU A 71 8.533 -1.877 -7.109 1.00 0.00 C ATOM 1095 CD2 LEU A 71 11.013 -2.190 -6.676 1.00 0.00 C ATOM 0 H LEU A 71 7.279 -3.034 -3.831 1.00 0.00 H new ATOM 0 HA LEU A 71 9.961 -4.028 -4.151 1.00 0.00 H new ATOM 0 HB2 LEU A 71 8.454 -1.539 -4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 71 10.189 -1.401 -4.475 1.00 0.00 H new ATOM 0 HG LEU A 71 9.468 -3.591 -6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 71 8.699 -2.191 -8.140 1.00 0.00 H new ATOM 0 HD12 LEU A 71 7.542 -2.197 -6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 71 8.602 -0.791 -7.045 1.00 0.00 H new ATOM 0 HD21 LEU A 71 11.130 -2.498 -7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 71 11.191 -1.118 -6.593 1.00 0.00 H new ATOM 0 HD23 LEU A 71 11.731 -2.726 -6.056 1.00 0.00 H new ATOM 1107 N GLN A 72 9.261 -2.084 -1.601 1.00 0.00 N ATOM 1108 CA GLN A 72 9.742 -1.656 -0.298 1.00 0.00 C ATOM 1109 C GLN A 72 10.067 -2.871 0.573 1.00 0.00 C ATOM 1110 O GLN A 72 10.988 -2.827 1.387 1.00 0.00 O ATOM 1111 CB GLN A 72 8.723 -0.745 0.390 1.00 0.00 C ATOM 1112 CG GLN A 72 7.895 -1.523 1.414 1.00 0.00 C ATOM 1113 CD GLN A 72 6.863 -0.617 2.088 1.00 0.00 C ATOM 1114 OE1 GLN A 72 5.669 -0.710 1.853 1.00 0.00 O ATOM 1115 NE2 GLN A 72 7.388 0.264 2.935 1.00 0.00 N ATOM 0 H GLN A 72 8.332 -1.742 -1.846 1.00 0.00 H new ATOM 0 HA GLN A 72 10.657 -1.081 -0.441 1.00 0.00 H new ATOM 0 HB2 GLN A 72 9.241 0.077 0.885 1.00 0.00 H new ATOM 0 HB3 GLN A 72 8.063 -0.303 -0.356 1.00 0.00 H new ATOM 0 HG2 GLN A 72 7.389 -2.353 0.922 1.00 0.00 H new ATOM 0 HG3 GLN A 72 8.554 -1.953 2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 72 8.397 0.288 3.085 1.00 0.00 H new ATOM 0 HE22 GLN A 72 6.782 0.915 3.434 1.00 0.00 H new ATOM 1124 N LEU A 73 9.293 -3.927 0.372 1.00 0.00 N ATOM 1125 CA LEU A 73 9.487 -5.152 1.129 1.00 0.00 C ATOM 1126 C LEU A 73 10.763 -5.846 0.649 1.00 0.00 C ATOM 1127 O LEU A 73 11.507 -6.409 1.451 1.00 0.00 O ATOM 1128 CB LEU A 73 8.239 -6.034 1.050 1.00 0.00 C ATOM 1129 CG LEU A 73 7.330 -6.022 2.281 1.00 0.00 C ATOM 1130 CD1 LEU A 73 7.357 -4.656 2.969 1.00 0.00 C ATOM 1131 CD2 LEU A 73 5.908 -6.452 1.916 1.00 0.00 C ATOM 0 H LEU A 73 8.530 -3.960 -0.304 1.00 0.00 H new ATOM 0 HA LEU A 73 9.624 -4.929 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 73 7.652 -5.722 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 73 8.555 -7.061 0.866 1.00 0.00 H new ATOM 0 HG LEU A 73 7.713 -6.750 2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 73 6.703 -4.675 3.841 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.375 -4.427 3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.012 -3.891 2.273 1.00 0.00 H new ATOM 0 HD21 LEU A 73 5.282 -6.435 2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 73 5.500 -5.766 1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 73 5.927 -7.462 1.506 1.00 0.00 H new ATOM 1143 N GLY A 74 10.976 -5.784 -0.657 1.00 0.00 N ATOM 1144 CA GLY A 74 12.149 -6.400 -1.254 1.00 0.00 C ATOM 1145 C GLY A 74 11.765 -7.640 -2.064 1.00 0.00 C ATOM 1146 O GLY A 74 12.496 -8.629 -2.075 1.00 0.00 O ATOM 0 H GLY A 74 10.356 -5.317 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 74 12.653 -5.681 -1.900 1.00 0.00 H new ATOM 0 HA3 GLY A 74 12.857 -6.677 -0.472 1.00 0.00 H new ATOM 1150 N TYR A 75 10.620 -7.545 -2.722 1.00 0.00 N ATOM 1151 CA TYR A 75 10.130 -8.647 -3.533 1.00 0.00 C ATOM 1152 C TYR A 75 10.330 -8.362 -5.023 1.00 0.00 C ATOM 1153 O TYR A 75 10.208 -9.262 -5.853 1.00 0.00 O ATOM 1154 CB TYR A 75 8.631 -8.751 -3.243 1.00 0.00 C ATOM 1155 CG TYR A 75 8.302 -9.400 -1.897 1.00 0.00 C ATOM 1156 CD1 TYR A 75 8.841 -8.889 -0.734 1.00 0.00 C ATOM 1157 CD2 TYR A 75 7.465 -10.496 -1.846 1.00 0.00 C ATOM 1158 CE1 TYR A 75 8.532 -9.499 0.533 1.00 0.00 C ATOM 1159 CE2 TYR A 75 7.155 -11.107 -0.579 1.00 0.00 C ATOM 1160 CZ TYR A 75 7.704 -10.578 0.548 1.00 0.00 C ATOM 1161 OH TYR A 75 7.411 -11.155 1.744 1.00 0.00 O ATOM 0 H TYR A 75 10.017 -6.722 -2.711 1.00 0.00 H new ATOM 0 HA TYR A 75 10.666 -9.566 -3.296 1.00 0.00 H new ATOM 0 HB2 TYR A 75 8.196 -7.752 -3.269 1.00 0.00 H new ATOM 0 HB3 TYR A 75 8.156 -9.326 -4.038 1.00 0.00 H new ATOM 0 HD1 TYR A 75 9.495 -8.031 -0.774 1.00 0.00 H new ATOM 0 HD2 TYR A 75 7.042 -10.896 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 75 8.948 -9.109 1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 75 6.502 -11.965 -0.525 1.00 0.00 H new ATOM 0 HH TYR A 75 6.808 -11.914 1.602 1.00 0.00 H new