USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 46 LYS NZ :NH3+ 172:sc= -0.229 (180deg=-0.779!) USER MOD Set 1.2: A 47 ASN : amide:sc= -0.743 K(o=-0.97,f=-2.8!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0443 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0108) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.7) USER MOD Single : A 23 TYR OH : rot 134:sc= 0.149 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.851 K(o=-0.85,f=-4!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 44 SER OG : rot 120:sc= 1.24 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.170 10.259 5.591 1.00 0.00 N ATOM 84 CA ASN A 7 3.087 9.459 6.806 1.00 0.00 C ATOM 85 C ASN A 7 1.995 8.392 6.673 1.00 0.00 C ATOM 86 O ASN A 7 2.221 7.226 6.972 1.00 0.00 O ATOM 87 CB ASN A 7 2.804 10.355 8.015 1.00 0.00 C ATOM 88 CG ASN A 7 3.777 10.113 9.153 1.00 0.00 C ATOM 89 OD1 ASN A 7 3.409 9.564 10.189 1.00 0.00 O ATOM 90 ND2 ASN A 7 5.025 10.508 8.959 1.00 0.00 N ATOM 0 HA ASN A 7 4.045 8.960 6.955 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.858 11.400 7.710 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.787 10.177 8.366 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.725 10.360 9.686 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.287 10.960 8.083 1.00 0.00 H new ATOM 97 N SER A 8 0.824 8.815 6.212 1.00 0.00 N ATOM 98 CA SER A 8 -0.293 7.907 6.028 1.00 0.00 C ATOM 99 C SER A 8 -0.010 6.944 4.882 1.00 0.00 C ATOM 100 O SER A 8 -0.454 5.796 4.896 1.00 0.00 O ATOM 101 CB SER A 8 -1.577 8.689 5.750 1.00 0.00 C ATOM 102 OG SER A 8 -1.328 9.797 4.908 1.00 0.00 O ATOM 0 H SER A 8 0.627 9.783 5.959 1.00 0.00 H new ATOM 0 HA SER A 8 -0.424 7.333 6.945 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.312 8.033 5.284 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.007 9.033 6.690 1.00 0.00 H new ATOM 0 HG SER A 8 -2.166 10.279 4.745 1.00 0.00 H new ATOM 108 N LEU A 9 0.735 7.423 3.892 1.00 0.00 N ATOM 109 CA LEU A 9 1.087 6.610 2.736 1.00 0.00 C ATOM 110 C LEU A 9 1.995 5.455 3.147 1.00 0.00 C ATOM 111 O LEU A 9 1.805 4.316 2.720 1.00 0.00 O ATOM 112 CB LEU A 9 1.794 7.472 1.685 1.00 0.00 C ATOM 113 CG LEU A 9 1.977 6.825 0.306 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.577 7.816 -0.665 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.851 5.583 0.396 1.00 0.00 C ATOM 0 H LEU A 9 1.107 8.372 3.868 1.00 0.00 H new ATOM 0 HA LEU A 9 0.170 6.201 2.312 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.229 8.396 1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.776 7.748 2.069 1.00 0.00 H new ATOM 0 HG LEU A 9 0.995 6.524 -0.058 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.701 7.342 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.915 8.677 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.548 8.145 -0.296 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.964 5.145 -0.596 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.832 5.856 0.786 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.385 4.857 1.062 1.00 0.00 H new ATOM 127 N ALA A 10 2.993 5.767 3.967 1.00 0.00 N ATOM 128 CA ALA A 10 3.951 4.771 4.431 1.00 0.00 C ATOM 129 C ALA A 10 3.292 3.703 5.299 1.00 0.00 C ATOM 130 O ALA A 10 3.845 2.621 5.479 1.00 0.00 O ATOM 131 CB ALA A 10 5.081 5.446 5.194 1.00 0.00 C ATOM 0 H ALA A 10 3.160 6.707 4.325 1.00 0.00 H new ATOM 0 HA ALA A 10 4.356 4.271 3.551 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.790 4.692 5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.590 6.153 4.539 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.673 5.977 6.054 1.00 0.00 H new ATOM 137 N GLN A 11 2.114 4.008 5.834 1.00 0.00 N ATOM 138 CA GLN A 11 1.394 3.071 6.679 1.00 0.00 C ATOM 139 C GLN A 11 0.632 2.058 5.837 1.00 0.00 C ATOM 140 O GLN A 11 0.644 0.867 6.131 1.00 0.00 O ATOM 141 CB GLN A 11 0.442 3.820 7.607 1.00 0.00 C ATOM 142 CG GLN A 11 -0.519 2.906 8.333 1.00 0.00 C ATOM 143 CD GLN A 11 -1.552 3.659 9.138 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.985 4.745 8.751 1.00 0.00 O ATOM 145 NE2 GLN A 11 -1.954 3.086 10.266 1.00 0.00 N ATOM 0 H GLN A 11 1.639 4.900 5.695 1.00 0.00 H new ATOM 0 HA GLN A 11 2.119 2.529 7.286 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.024 4.381 8.339 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.126 4.547 7.026 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.025 2.269 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.043 2.249 8.997 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.567 2.185 10.546 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.650 3.547 10.852 1.00 0.00 H new ATOM 154 N ALA A 12 -0.022 2.527 4.784 1.00 0.00 N ATOM 155 CA ALA A 12 -0.769 1.635 3.908 1.00 0.00 C ATOM 156 C ALA A 12 0.120 0.486 3.454 1.00 0.00 C ATOM 157 O ALA A 12 -0.326 -0.651 3.319 1.00 0.00 O ATOM 158 CB ALA A 12 -1.291 2.398 2.709 1.00 0.00 C ATOM 0 H ALA A 12 -0.051 3.511 4.517 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.617 1.228 4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.848 1.721 2.061 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.948 3.200 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.454 2.823 2.156 1.00 0.00 H new ATOM 164 N LYS A 13 1.389 0.808 3.239 1.00 0.00 N ATOM 165 CA LYS A 13 2.378 -0.177 2.817 1.00 0.00 C ATOM 166 C LYS A 13 2.989 -0.856 4.033 1.00 0.00 C ATOM 167 O LYS A 13 2.974 -2.080 4.143 1.00 0.00 O ATOM 168 CB LYS A 13 3.474 0.481 1.977 1.00 0.00 C ATOM 169 CG LYS A 13 3.677 1.952 2.282 1.00 0.00 C ATOM 170 CD LYS A 13 5.025 2.448 1.784 1.00 0.00 C ATOM 171 CE LYS A 13 6.176 1.799 2.536 1.00 0.00 C ATOM 172 NZ LYS A 13 6.844 2.753 3.463 1.00 0.00 N ATOM 0 H LYS A 13 1.760 1.751 3.351 1.00 0.00 H new ATOM 0 HA LYS A 13 1.878 -0.926 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.413 -0.048 2.142 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.227 0.369 0.921 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.881 2.533 1.817 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.604 2.114 3.357 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.120 2.235 0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.080 3.531 1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.804 0.944 3.101 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.905 1.416 1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.693 2.308 3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.117 3.610 2.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.189 3.008 4.230 1.00 0.00 H new ATOM 186 N GLU A 14 3.504 -0.049 4.962 1.00 0.00 N ATOM 187 CA GLU A 14 4.089 -0.580 6.187 1.00 0.00 C ATOM 188 C GLU A 14 3.111 -1.557 6.818 1.00 0.00 C ATOM 189 O GLU A 14 3.493 -2.603 7.344 1.00 0.00 O ATOM 190 CB GLU A 14 4.402 0.555 7.165 1.00 0.00 C ATOM 191 CG GLU A 14 5.755 1.208 6.929 1.00 0.00 C ATOM 192 CD GLU A 14 6.718 0.989 8.080 1.00 0.00 C ATOM 193 OE1 GLU A 14 7.144 -0.167 8.286 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.046 1.973 8.775 1.00 0.00 O ATOM 0 H GLU A 14 3.527 0.968 4.888 1.00 0.00 H new ATOM 0 HA GLU A 14 5.021 -1.093 5.950 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.624 1.314 7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.369 0.166 8.183 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.192 0.809 6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.616 2.278 6.775 1.00 0.00 H new ATOM 201 N ALA A 15 1.835 -1.202 6.731 1.00 0.00 N ATOM 202 CA ALA A 15 0.768 -2.038 7.263 1.00 0.00 C ATOM 203 C ALA A 15 0.467 -3.189 6.309 1.00 0.00 C ATOM 204 O ALA A 15 0.346 -4.342 6.727 1.00 0.00 O ATOM 205 CB ALA A 15 -0.484 -1.208 7.507 1.00 0.00 C ATOM 0 H ALA A 15 1.514 -0.337 6.295 1.00 0.00 H new ATOM 0 HA ALA A 15 1.097 -2.456 8.214 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.272 -1.847 7.905 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.262 -0.417 8.223 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.815 -0.765 6.568 1.00 0.00 H new ATOM 211 N ALA A 16 0.360 -2.871 5.019 1.00 0.00 N ATOM 212 CA ALA A 16 0.089 -3.881 4.002 1.00 0.00 C ATOM 213 C ALA A 16 1.184 -4.942 3.989 1.00 0.00 C ATOM 214 O ALA A 16 0.954 -6.085 3.594 1.00 0.00 O ATOM 215 CB ALA A 16 -0.041 -3.235 2.629 1.00 0.00 C ATOM 0 H ALA A 16 0.457 -1.923 4.656 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.856 -4.366 4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.243 -4.004 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.861 -2.517 2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.888 -2.722 2.379 1.00 0.00 H new ATOM 221 N ILE A 17 2.377 -4.554 4.434 1.00 0.00 N ATOM 222 CA ILE A 17 3.510 -5.466 4.486 1.00 0.00 C ATOM 223 C ILE A 17 3.286 -6.512 5.572 1.00 0.00 C ATOM 224 O ILE A 17 3.595 -7.690 5.394 1.00 0.00 O ATOM 225 CB ILE A 17 4.834 -4.694 4.739 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.796 -4.892 3.567 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.495 -5.120 6.045 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.530 -3.629 3.168 1.00 0.00 C ATOM 0 H ILE A 17 2.581 -3.611 4.764 1.00 0.00 H new ATOM 0 HA ILE A 17 3.594 -5.968 3.522 1.00 0.00 H new ATOM 0 HB ILE A 17 4.588 -3.635 4.824 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.525 -5.658 3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.238 -5.265 2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.418 -4.558 6.186 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.819 -4.922 6.877 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.722 -6.186 6.007 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.195 -3.843 2.331 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.809 -2.867 2.873 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.116 -3.266 4.013 1.00 0.00 H new ATOM 240 N LYS A 18 2.733 -6.065 6.694 1.00 0.00 N ATOM 241 CA LYS A 18 2.448 -6.948 7.817 1.00 0.00 C ATOM 242 C LYS A 18 1.552 -8.103 7.381 1.00 0.00 C ATOM 243 O LYS A 18 1.634 -9.205 7.922 1.00 0.00 O ATOM 244 CB LYS A 18 1.781 -6.156 8.941 1.00 0.00 C ATOM 245 CG LYS A 18 2.498 -6.271 10.276 1.00 0.00 C ATOM 246 CD LYS A 18 2.406 -4.979 11.072 1.00 0.00 C ATOM 247 CE LYS A 18 3.220 -5.054 12.354 1.00 0.00 C ATOM 248 NZ LYS A 18 4.656 -4.739 12.119 1.00 0.00 N ATOM 0 H LYS A 18 2.472 -5.091 6.849 1.00 0.00 H new ATOM 0 HA LYS A 18 3.387 -7.364 8.181 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.732 -5.106 8.654 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.754 -6.503 9.059 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.064 -7.087 10.854 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.545 -6.522 10.107 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.762 -4.149 10.462 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.363 -4.773 11.314 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.810 -4.357 13.085 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.133 -6.053 12.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.177 -4.801 13.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.054 -5.419 11.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.742 -3.776 11.735 1.00 0.00 H new ATOM 262 N GLU A 19 0.702 -7.843 6.393 1.00 0.00 N ATOM 263 CA GLU A 19 -0.202 -8.865 5.880 1.00 0.00 C ATOM 264 C GLU A 19 0.542 -9.821 4.960 1.00 0.00 C ATOM 265 O GLU A 19 0.317 -11.030 4.992 1.00 0.00 O ATOM 266 CB GLU A 19 -1.374 -8.220 5.137 1.00 0.00 C ATOM 267 CG GLU A 19 -2.358 -7.514 6.056 1.00 0.00 C ATOM 268 CD GLU A 19 -3.785 -7.992 5.864 1.00 0.00 C ATOM 269 OE1 GLU A 19 -4.028 -9.208 6.016 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.658 -7.152 5.564 1.00 0.00 O ATOM 0 H GLU A 19 0.621 -6.936 5.933 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.595 -9.430 6.725 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.985 -7.503 4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.903 -8.988 4.572 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.061 -7.676 7.092 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.311 -6.440 5.875 1.00 0.00 H new ATOM 277 N LEU A 20 1.438 -9.277 4.146 1.00 0.00 N ATOM 278 CA LEU A 20 2.216 -10.097 3.234 1.00 0.00 C ATOM 279 C LEU A 20 3.072 -11.088 4.012 1.00 0.00 C ATOM 280 O LEU A 20 3.342 -12.195 3.547 1.00 0.00 O ATOM 281 CB LEU A 20 3.099 -9.226 2.344 1.00 0.00 C ATOM 282 CG LEU A 20 2.751 -9.294 0.859 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.192 -7.968 0.377 1.00 0.00 C ATOM 284 CD2 LEU A 20 3.963 -9.704 0.037 1.00 0.00 C ATOM 0 H LEU A 20 1.641 -8.278 4.100 1.00 0.00 H new ATOM 0 HA LEU A 20 1.525 -10.651 2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.022 -8.191 2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.138 -9.527 2.476 1.00 0.00 H new ATOM 0 HG LEU A 20 1.982 -10.054 0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.951 -8.039 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.290 -7.728 0.939 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.934 -7.184 0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.690 -9.746 -1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.761 -8.975 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.308 -10.686 0.362 1.00 0.00 H new ATOM 296 N LYS A 21 3.488 -10.681 5.209 1.00 0.00 N ATOM 297 CA LYS A 21 4.305 -11.530 6.063 1.00 0.00 C ATOM 298 C LYS A 21 3.430 -12.494 6.853 1.00 0.00 C ATOM 299 O LYS A 21 3.783 -13.659 7.036 1.00 0.00 O ATOM 300 CB LYS A 21 5.144 -10.679 7.020 1.00 0.00 C ATOM 301 CG LYS A 21 4.315 -9.752 7.893 1.00 0.00 C ATOM 302 CD LYS A 21 5.165 -9.090 8.967 1.00 0.00 C ATOM 303 CE LYS A 21 4.502 -9.172 10.333 1.00 0.00 C ATOM 304 NZ LYS A 21 5.435 -8.784 11.429 1.00 0.00 N ATOM 0 H LYS A 21 3.271 -9.767 5.607 1.00 0.00 H new ATOM 0 HA LYS A 21 4.976 -12.108 5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.732 -11.338 7.659 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.850 -10.084 6.441 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.849 -8.986 7.273 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.509 -10.316 8.362 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.142 -9.571 9.007 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.334 -8.045 8.706 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.629 -8.520 10.352 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.145 -10.188 10.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.944 -8.853 12.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.257 -9.422 11.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.756 -7.806 11.282 1.00 0.00 H new ATOM 318 N GLN A 22 2.277 -12.008 7.311 1.00 0.00 N ATOM 319 CA GLN A 22 1.355 -12.845 8.069 1.00 0.00 C ATOM 320 C GLN A 22 0.662 -13.842 7.143 1.00 0.00 C ATOM 321 O GLN A 22 0.257 -14.924 7.568 1.00 0.00 O ATOM 322 CB GLN A 22 0.324 -11.982 8.809 1.00 0.00 C ATOM 323 CG GLN A 22 -0.863 -11.558 7.957 1.00 0.00 C ATOM 324 CD GLN A 22 -2.068 -12.459 8.147 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.271 -13.410 7.392 1.00 0.00 O ATOM 326 NE2 GLN A 22 -2.874 -12.164 9.159 1.00 0.00 N ATOM 0 H GLN A 22 1.963 -11.048 7.171 1.00 0.00 H new ATOM 0 HA GLN A 22 1.924 -13.403 8.812 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.043 -12.536 9.673 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.821 -11.089 9.190 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.137 -10.533 8.207 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.572 -11.563 6.907 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.667 -11.366 9.760 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.700 -12.735 9.336 1.00 0.00 H new ATOM 335 N TYR A 23 0.540 -13.469 5.872 1.00 0.00 N ATOM 336 CA TYR A 23 -0.091 -14.327 4.876 1.00 0.00 C ATOM 337 C TYR A 23 0.891 -15.376 4.377 1.00 0.00 C ATOM 338 O TYR A 23 0.528 -16.531 4.156 1.00 0.00 O ATOM 339 CB TYR A 23 -0.588 -13.494 3.695 1.00 0.00 C ATOM 340 CG TYR A 23 -1.949 -12.883 3.914 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.038 -13.671 4.262 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.145 -11.517 3.770 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.284 -13.113 4.460 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.386 -10.952 3.967 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.455 -11.752 4.312 1.00 0.00 C ATOM 346 OH TYR A 23 -5.696 -11.193 4.510 1.00 0.00 O ATOM 0 H TYR A 23 0.871 -12.576 5.508 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.938 -14.826 5.346 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.130 -12.698 3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.621 -14.124 2.806 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.908 -14.737 4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.311 -10.886 3.499 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.122 -13.739 4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.521 -9.887 3.852 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.608 -10.389 5.063 1.00 0.00 H new ATOM 356 N GLY A 24 2.140 -14.961 4.195 1.00 0.00 N ATOM 357 CA GLY A 24 3.160 -15.872 3.718 1.00 0.00 C ATOM 358 C GLY A 24 3.611 -15.559 2.303 1.00 0.00 C ATOM 359 O GLY A 24 4.572 -16.151 1.812 1.00 0.00 O ATOM 0 H GLY A 24 2.463 -14.009 4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.020 -15.830 4.386 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.777 -16.892 3.755 1.00 0.00 H new ATOM 363 N ILE A 25 2.921 -14.631 1.636 1.00 0.00 N ATOM 364 CA ILE A 25 3.280 -14.264 0.260 1.00 0.00 C ATOM 365 C ILE A 25 4.777 -13.960 0.151 1.00 0.00 C ATOM 366 O ILE A 25 5.483 -13.924 1.158 1.00 0.00 O ATOM 367 CB ILE A 25 2.486 -13.045 -0.278 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.234 -12.757 0.557 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.100 -13.284 -1.730 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.380 -11.643 -0.013 1.00 0.00 C ATOM 0 H ILE A 25 2.122 -14.125 2.017 1.00 0.00 H new ATOM 0 HA ILE A 25 3.020 -15.129 -0.351 1.00 0.00 H new ATOM 0 HB ILE A 25 3.133 -12.171 -0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.635 -13.665 0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.534 -12.493 1.571 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.542 -12.425 -2.104 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.001 -13.420 -2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.480 -14.178 -1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.490 -11.489 0.625 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.964 -10.724 -0.058 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.051 -11.914 -1.016 1.00 0.00 H new ATOM 382 N GLY A 26 5.258 -13.746 -1.075 1.00 0.00 N ATOM 383 CA GLY A 26 6.665 -13.456 -1.275 1.00 0.00 C ATOM 384 C GLY A 26 7.005 -12.004 -1.000 1.00 0.00 C ATOM 385 O GLY A 26 6.117 -11.158 -0.907 1.00 0.00 O ATOM 0 H GLY A 26 4.698 -13.769 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.260 -14.095 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.941 -13.702 -2.300 1.00 0.00 H new ATOM 389 N ASP A 27 8.298 -11.716 -0.870 1.00 0.00 N ATOM 390 CA ASP A 27 8.754 -10.356 -0.604 1.00 0.00 C ATOM 391 C ASP A 27 8.603 -9.479 -1.840 1.00 0.00 C ATOM 392 O ASP A 27 8.507 -8.258 -1.732 1.00 0.00 O ATOM 393 CB ASP A 27 10.211 -10.364 -0.136 1.00 0.00 C ATOM 394 CG ASP A 27 10.372 -9.807 1.265 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.444 -9.982 2.084 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.424 -9.195 1.545 1.00 0.00 O ATOM 0 H ASP A 27 9.046 -12.405 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 27 8.132 -9.940 0.188 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.593 -11.384 -0.164 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.815 -9.778 -0.829 1.00 0.00 H new ATOM 401 N TYR A 28 8.564 -10.103 -3.014 1.00 0.00 N ATOM 402 CA TYR A 28 8.401 -9.363 -4.263 1.00 0.00 C ATOM 403 C TYR A 28 7.293 -8.333 -4.123 1.00 0.00 C ATOM 404 O TYR A 28 7.442 -7.173 -4.498 1.00 0.00 O ATOM 405 CB TYR A 28 8.045 -10.315 -5.408 1.00 0.00 C ATOM 406 CG TYR A 28 8.656 -9.908 -6.727 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.899 -8.571 -7.008 1.00 0.00 C ATOM 408 CD2 TYR A 28 8.989 -10.852 -7.689 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.457 -8.183 -8.205 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.549 -10.472 -8.894 1.00 0.00 C ATOM 411 CZ TYR A 28 9.781 -9.136 -9.148 1.00 0.00 C ATOM 412 OH TYR A 28 10.340 -8.752 -10.345 1.00 0.00 O ATOM 0 H TYR A 28 8.642 -11.114 -3.127 1.00 0.00 H new ATOM 0 HA TYR A 28 9.344 -8.863 -4.484 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.380 -11.321 -5.154 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.961 -10.357 -5.514 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.646 -7.821 -6.274 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.808 -11.898 -7.493 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.640 -7.138 -8.405 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.804 -11.217 -9.633 1.00 0.00 H new ATOM 0 HH TYR A 28 10.509 -9.544 -10.896 1.00 0.00 H new ATOM 422 N TYR A 29 6.173 -8.799 -3.600 1.00 0.00 N ATOM 423 CA TYR A 29 4.989 -7.968 -3.417 1.00 0.00 C ATOM 424 C TYR A 29 5.105 -7.022 -2.220 1.00 0.00 C ATOM 425 O TYR A 29 4.447 -5.988 -2.181 1.00 0.00 O ATOM 426 CB TYR A 29 3.755 -8.864 -3.340 1.00 0.00 C ATOM 427 CG TYR A 29 3.760 -9.898 -4.448 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.420 -9.641 -5.650 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.142 -11.130 -4.292 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.456 -10.583 -6.659 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.176 -12.078 -5.296 1.00 0.00 C ATOM 432 CZ TYR A 29 3.835 -11.801 -6.476 1.00 0.00 C ATOM 433 OH TYR A 29 3.870 -12.743 -7.479 1.00 0.00 O ATOM 0 H TYR A 29 6.055 -9.763 -3.289 1.00 0.00 H new ATOM 0 HA TYR A 29 4.892 -7.310 -4.281 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.725 -9.364 -2.372 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.854 -8.254 -3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.911 -8.690 -5.794 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.625 -11.352 -3.370 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.967 -10.367 -7.586 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.689 -13.032 -5.158 1.00 0.00 H new ATOM 0 HH TYR A 29 3.387 -13.546 -7.191 1.00 0.00 H new ATOM 443 N ILE A 30 5.957 -7.338 -1.258 1.00 0.00 N ATOM 444 CA ILE A 30 6.137 -6.438 -0.129 1.00 0.00 C ATOM 445 C ILE A 30 6.951 -5.236 -0.604 1.00 0.00 C ATOM 446 O ILE A 30 6.759 -4.106 -0.152 1.00 0.00 O ATOM 447 CB ILE A 30 6.834 -7.115 1.081 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.356 -6.964 1.013 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.446 -8.580 1.199 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.837 -5.647 1.577 1.00 0.00 C ATOM 0 H ILE A 30 6.521 -8.187 -1.233 1.00 0.00 H new ATOM 0 HA ILE A 30 5.152 -6.131 0.223 1.00 0.00 H new ATOM 0 HB ILE A 30 6.486 -6.600 1.977 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.823 -7.782 1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.680 -7.050 -0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.952 -9.023 2.057 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.367 -8.661 1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.740 -9.108 0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.923 -5.595 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.395 -4.826 1.012 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.540 -5.569 2.623 1.00 0.00 H new ATOM 462 N LYS A 31 7.855 -5.512 -1.542 1.00 0.00 N ATOM 463 CA LYS A 31 8.714 -4.493 -2.127 1.00 0.00 C ATOM 464 C LYS A 31 7.987 -3.735 -3.227 1.00 0.00 C ATOM 465 O LYS A 31 7.992 -2.504 -3.252 1.00 0.00 O ATOM 466 CB LYS A 31 9.969 -5.143 -2.700 1.00 0.00 C ATOM 467 CG LYS A 31 11.132 -5.196 -1.720 1.00 0.00 C ATOM 468 CD LYS A 31 11.793 -6.567 -1.703 1.00 0.00 C ATOM 469 CE LYS A 31 11.832 -7.151 -0.298 1.00 0.00 C ATOM 470 NZ LYS A 31 12.787 -6.421 0.580 1.00 0.00 N ATOM 0 H LYS A 31 8.010 -6.448 -1.915 1.00 0.00 H new ATOM 0 HA LYS A 31 8.990 -3.787 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.729 -6.157 -3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.279 -4.593 -3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.869 -4.440 -1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.776 -4.951 -0.719 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.249 -7.242 -2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.808 -6.488 -2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.834 -7.112 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.117 -8.202 -0.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.784 -6.849 1.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.744 -6.479 0.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.501 -5.423 0.650 1.00 0.00 H new ATOM 484 N LEU A 32 7.355 -4.476 -4.138 1.00 0.00 N ATOM 485 CA LEU A 32 6.618 -3.861 -5.237 1.00 0.00 C ATOM 486 C LEU A 32 5.637 -2.804 -4.698 1.00 0.00 C ATOM 487 O LEU A 32 5.202 -1.914 -5.428 1.00 0.00 O ATOM 488 CB LEU A 32 5.920 -4.952 -6.085 1.00 0.00 C ATOM 489 CG LEU A 32 4.415 -5.082 -5.912 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.093 -5.085 -4.442 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.689 -3.960 -6.634 1.00 0.00 C ATOM 0 H LEU A 32 7.340 -5.496 -4.135 1.00 0.00 H new ATOM 0 HA LEU A 32 7.311 -3.339 -5.897 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.127 -4.752 -7.136 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.376 -5.913 -5.847 1.00 0.00 H new ATOM 0 HG LEU A 32 4.076 -6.019 -6.354 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.016 -5.178 -4.306 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.593 -5.926 -3.962 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.437 -4.153 -3.992 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.614 -4.074 -6.496 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.007 -3.000 -6.227 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.924 -4.000 -7.698 1.00 0.00 H new ATOM 503 N ILE A 33 5.318 -2.907 -3.401 1.00 0.00 N ATOM 504 CA ILE A 33 4.421 -1.972 -2.734 1.00 0.00 C ATOM 505 C ILE A 33 5.151 -0.663 -2.447 1.00 0.00 C ATOM 506 O ILE A 33 4.720 0.409 -2.871 1.00 0.00 O ATOM 507 CB ILE A 33 3.885 -2.588 -1.412 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.683 -3.489 -1.714 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.517 -1.515 -0.386 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.879 -3.894 -0.494 1.00 0.00 C ATOM 0 H ILE A 33 5.677 -3.642 -2.791 1.00 0.00 H new ATOM 0 HA ILE A 33 3.575 -1.768 -3.390 1.00 0.00 H new ATOM 0 HB ILE A 33 4.682 -3.186 -0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.024 -2.973 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.037 -4.390 -2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.147 -1.991 0.522 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.399 -0.920 -0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.742 -0.868 -0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.049 -4.530 -0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.519 -4.441 0.198 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.491 -3.002 -0.002 1.00 0.00 H new ATOM 522 N ASN A 34 6.259 -0.763 -1.721 1.00 0.00 N ATOM 523 CA ASN A 34 7.056 0.407 -1.370 1.00 0.00 C ATOM 524 C ASN A 34 7.419 1.231 -2.605 1.00 0.00 C ATOM 525 O ASN A 34 7.707 2.424 -2.503 1.00 0.00 O ATOM 526 CB ASN A 34 8.327 -0.027 -0.642 1.00 0.00 C ATOM 527 CG ASN A 34 9.149 1.150 -0.158 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.635 2.049 0.507 1.00 0.00 O ATOM 529 ND2 ASN A 34 10.435 1.152 -0.491 1.00 0.00 N ATOM 0 H ASN A 34 6.627 -1.645 -1.363 1.00 0.00 H new ATOM 0 HA ASN A 34 6.455 1.036 -0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.059 -0.653 0.209 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.933 -0.639 -1.310 1.00 0.00 H new ATOM 0 HD21 ASN A 34 11.038 1.919 -0.194 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.820 0.386 -1.044 1.00 0.00 H new ATOM 536 N ASN A 35 7.414 0.590 -3.771 1.00 0.00 N ATOM 537 CA ASN A 35 7.754 1.267 -5.019 1.00 0.00 C ATOM 538 C ASN A 35 6.647 2.225 -5.463 1.00 0.00 C ATOM 539 O ASN A 35 6.894 3.141 -6.248 1.00 0.00 O ATOM 540 CB ASN A 35 8.024 0.238 -6.119 1.00 0.00 C ATOM 541 CG ASN A 35 9.495 0.145 -6.473 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.339 -0.104 -5.612 1.00 0.00 O ATOM 543 ND2 ASN A 35 9.811 0.347 -7.747 1.00 0.00 N ATOM 0 H ASN A 35 7.178 -0.397 -3.877 1.00 0.00 H new ATOM 0 HA ASN A 35 8.654 1.855 -4.841 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.669 -0.740 -5.794 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.455 0.504 -7.010 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.785 0.298 -8.045 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.079 0.551 -8.428 1.00 0.00 H new ATOM 550 N ALA A 36 5.432 2.010 -4.970 1.00 0.00 N ATOM 551 CA ALA A 36 4.303 2.861 -5.336 1.00 0.00 C ATOM 552 C ALA A 36 4.542 4.312 -4.934 1.00 0.00 C ATOM 553 O ALA A 36 5.198 4.590 -3.930 1.00 0.00 O ATOM 554 CB ALA A 36 3.017 2.342 -4.712 1.00 0.00 C ATOM 0 H ALA A 36 5.203 1.258 -4.319 1.00 0.00 H new ATOM 0 HA ALA A 36 4.204 2.828 -6.421 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.187 2.989 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.824 1.329 -5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.116 2.335 -3.627 1.00 0.00 H new ATOM 560 N LYS A 37 4.004 5.232 -5.728 1.00 0.00 N ATOM 561 CA LYS A 37 4.151 6.659 -5.464 1.00 0.00 C ATOM 562 C LYS A 37 3.005 7.169 -4.595 1.00 0.00 C ATOM 563 O LYS A 37 3.203 8.001 -3.712 1.00 0.00 O ATOM 564 CB LYS A 37 4.198 7.434 -6.782 1.00 0.00 C ATOM 565 CG LYS A 37 5.598 7.853 -7.188 1.00 0.00 C ATOM 566 CD LYS A 37 6.114 7.032 -8.358 1.00 0.00 C ATOM 567 CE LYS A 37 6.175 5.555 -8.018 1.00 0.00 C ATOM 568 NZ LYS A 37 6.684 4.742 -9.158 1.00 0.00 N ATOM 0 H LYS A 37 3.460 5.014 -6.563 1.00 0.00 H new ATOM 0 HA LYS A 37 5.086 6.815 -4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.768 6.818 -7.572 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.572 8.322 -6.694 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.598 8.909 -7.457 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.272 7.740 -6.339 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.466 7.181 -9.222 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.107 7.383 -8.640 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.820 5.408 -7.151 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.181 5.206 -7.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.710 3.739 -8.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.055 4.861 -9.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.643 5.058 -9.409 1.00 0.00 H new ATOM 582 N THR A 38 1.807 6.653 -4.848 1.00 0.00 N ATOM 583 CA THR A 38 0.625 7.042 -4.087 1.00 0.00 C ATOM 584 C THR A 38 0.379 6.037 -2.968 1.00 0.00 C ATOM 585 O THR A 38 1.302 5.339 -2.551 1.00 0.00 O ATOM 586 CB THR A 38 -0.594 7.125 -5.008 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.051 5.829 -5.353 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.322 7.873 -6.295 1.00 0.00 C ATOM 0 H THR A 38 1.629 5.962 -5.577 1.00 0.00 H new ATOM 0 HA THR A 38 0.792 8.026 -3.648 1.00 0.00 H new ATOM 0 HB THR A 38 -1.347 7.672 -4.441 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.832 5.903 -5.941 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.227 7.895 -6.901 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.015 8.893 -6.065 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.472 7.371 -6.847 1.00 0.00 H new ATOM 596 N VAL A 39 -0.857 5.953 -2.480 1.00 0.00 N ATOM 597 CA VAL A 39 -1.173 5.011 -1.416 1.00 0.00 C ATOM 598 C VAL A 39 -2.406 4.170 -1.734 1.00 0.00 C ATOM 599 O VAL A 39 -2.435 2.971 -1.454 1.00 0.00 O ATOM 600 CB VAL A 39 -1.343 5.705 -0.055 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.777 6.119 0.191 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.869 4.774 1.036 1.00 0.00 C ATOM 0 H VAL A 39 -1.643 6.518 -2.800 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.315 4.342 -1.350 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.743 6.615 -0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.854 6.606 1.163 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.094 6.813 -0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.418 5.238 0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.986 5.259 2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.460 3.858 1.015 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.182 4.532 0.877 1.00 0.00 H new ATOM 612 N GLU A 40 -3.425 4.795 -2.316 1.00 0.00 N ATOM 613 CA GLU A 40 -4.652 4.084 -2.662 1.00 0.00 C ATOM 614 C GLU A 40 -4.337 2.802 -3.424 1.00 0.00 C ATOM 615 O GLU A 40 -5.040 1.800 -3.296 1.00 0.00 O ATOM 616 CB GLU A 40 -5.575 4.977 -3.493 1.00 0.00 C ATOM 617 CG GLU A 40 -6.997 4.450 -3.601 1.00 0.00 C ATOM 618 CD GLU A 40 -7.898 4.982 -2.505 1.00 0.00 C ATOM 619 OE1 GLU A 40 -8.096 6.215 -2.447 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.410 4.169 -1.709 1.00 0.00 O ATOM 0 H GLU A 40 -3.426 5.786 -2.557 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.162 3.820 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.598 5.973 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.159 5.083 -4.495 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.410 4.725 -4.572 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.982 3.361 -3.558 1.00 0.00 H new ATOM 627 N GLY A 41 -3.266 2.839 -4.208 1.00 0.00 N ATOM 628 CA GLY A 41 -2.864 1.672 -4.965 1.00 0.00 C ATOM 629 C GLY A 41 -1.958 0.763 -4.160 1.00 0.00 C ATOM 630 O GLY A 41 -1.946 -0.449 -4.357 1.00 0.00 O ATOM 0 H GLY A 41 -2.670 3.657 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.750 1.119 -5.277 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.349 1.987 -5.872 1.00 0.00 H new ATOM 634 N VAL A 42 -1.199 1.358 -3.247 1.00 0.00 N ATOM 635 CA VAL A 42 -0.284 0.605 -2.400 1.00 0.00 C ATOM 636 C VAL A 42 -1.012 -0.477 -1.607 1.00 0.00 C ATOM 637 O VAL A 42 -0.583 -1.629 -1.568 1.00 0.00 O ATOM 638 CB VAL A 42 0.449 1.523 -1.411 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.421 0.711 -0.586 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.179 2.637 -2.139 1.00 0.00 C ATOM 0 H VAL A 42 -1.200 2.363 -3.075 1.00 0.00 H new ATOM 0 HA VAL A 42 0.438 0.138 -3.070 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.289 1.981 -0.752 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.939 1.366 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.877 -0.055 -0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.148 0.236 -1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.689 3.272 -1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.910 2.206 -2.823 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.462 3.234 -2.703 1.00 0.00 H new ATOM 650 N GLU A 43 -2.110 -0.095 -0.967 1.00 0.00 N ATOM 651 CA GLU A 43 -2.889 -1.035 -0.166 1.00 0.00 C ATOM 652 C GLU A 43 -3.604 -2.040 -1.060 1.00 0.00 C ATOM 653 O GLU A 43 -3.485 -3.250 -0.871 1.00 0.00 O ATOM 654 CB GLU A 43 -3.908 -0.294 0.705 1.00 0.00 C ATOM 655 CG GLU A 43 -4.429 0.990 0.078 1.00 0.00 C ATOM 656 CD GLU A 43 -5.648 1.539 0.794 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.525 1.908 1.980 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.727 1.600 0.166 1.00 0.00 O ATOM 0 H GLU A 43 -2.481 0.855 -0.986 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.199 -1.572 0.485 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.750 -0.956 0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.449 -0.059 1.665 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.639 1.741 0.087 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.679 0.804 -0.966 1.00 0.00 H new ATOM 665 N SER A 44 -4.337 -1.529 -2.040 1.00 0.00 N ATOM 666 CA SER A 44 -5.061 -2.379 -2.973 1.00 0.00 C ATOM 667 C SER A 44 -4.088 -3.247 -3.765 1.00 0.00 C ATOM 668 O SER A 44 -4.455 -4.301 -4.280 1.00 0.00 O ATOM 669 CB SER A 44 -5.903 -1.516 -3.915 1.00 0.00 C ATOM 670 OG SER A 44 -5.207 -1.234 -5.118 1.00 0.00 O ATOM 0 H SER A 44 -4.445 -0.529 -2.209 1.00 0.00 H new ATOM 0 HA SER A 44 -5.725 -3.037 -2.413 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.837 -2.030 -4.145 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.167 -0.583 -3.418 1.00 0.00 H new ATOM 0 HG SER A 44 -5.711 -1.592 -5.879 1.00 0.00 H new ATOM 676 N LEU A 45 -2.840 -2.790 -3.852 1.00 0.00 N ATOM 677 CA LEU A 45 -1.800 -3.515 -4.574 1.00 0.00 C ATOM 678 C LEU A 45 -1.622 -4.922 -4.011 1.00 0.00 C ATOM 679 O LEU A 45 -1.787 -5.911 -4.724 1.00 0.00 O ATOM 680 CB LEU A 45 -0.475 -2.745 -4.491 1.00 0.00 C ATOM 681 CG LEU A 45 -0.083 -1.922 -5.733 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.093 -2.561 -6.454 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.253 -1.703 -6.686 1.00 0.00 C ATOM 0 H LEU A 45 -2.525 -1.917 -3.429 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.104 -3.602 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.524 -2.071 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.323 -3.459 -4.288 1.00 0.00 H new ATOM 0 HG LEU A 45 0.218 -0.937 -5.377 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.353 -1.963 -7.328 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.949 -2.611 -5.781 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.822 -3.568 -6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.920 -1.118 -7.543 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.628 -2.667 -7.029 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.049 -1.168 -6.168 1.00 0.00 H new ATOM 694 N LYS A 46 -1.285 -5.005 -2.728 1.00 0.00 N ATOM 695 CA LYS A 46 -1.087 -6.294 -2.078 1.00 0.00 C ATOM 696 C LYS A 46 -2.425 -7.014 -1.892 1.00 0.00 C ATOM 697 O LYS A 46 -2.525 -8.222 -2.083 1.00 0.00 O ATOM 698 CB LYS A 46 -0.352 -6.107 -0.738 1.00 0.00 C ATOM 699 CG LYS A 46 -0.917 -6.911 0.427 1.00 0.00 C ATOM 700 CD LYS A 46 -2.076 -6.183 1.090 1.00 0.00 C ATOM 701 CE LYS A 46 -2.866 -7.101 2.008 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.369 -6.383 3.211 1.00 0.00 N ATOM 0 H LYS A 46 -1.144 -4.198 -2.120 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.464 -6.921 -2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.694 -6.380 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.374 -5.050 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.253 -7.885 0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.132 -7.093 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.695 -5.337 1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.737 -5.778 0.324 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.707 -7.526 1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.235 -7.934 2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.013 -7.004 3.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.567 -6.117 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.879 -5.526 2.916 1.00 0.00 H new ATOM 716 N ASN A 47 -3.455 -6.271 -1.531 1.00 0.00 N ATOM 717 CA ASN A 47 -4.773 -6.866 -1.341 1.00 0.00 C ATOM 718 C ASN A 47 -5.280 -7.443 -2.656 1.00 0.00 C ATOM 719 O ASN A 47 -6.076 -8.383 -2.670 1.00 0.00 O ATOM 720 CB ASN A 47 -5.760 -5.833 -0.798 1.00 0.00 C ATOM 721 CG ASN A 47 -5.761 -5.774 0.718 1.00 0.00 C ATOM 722 OD1 ASN A 47 -5.875 -6.799 1.391 1.00 0.00 O ATOM 723 ND2 ASN A 47 -5.634 -4.570 1.263 1.00 0.00 N ATOM 0 H ASN A 47 -3.410 -5.266 -1.364 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.687 -7.671 -0.612 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.509 -4.850 -1.197 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.763 -6.073 -1.150 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.628 -4.468 2.278 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.542 -3.747 0.667 1.00 0.00 H new ATOM 730 N GLU A 48 -4.792 -6.889 -3.760 1.00 0.00 N ATOM 731 CA GLU A 48 -5.175 -7.366 -5.083 1.00 0.00 C ATOM 732 C GLU A 48 -4.384 -8.622 -5.419 1.00 0.00 C ATOM 733 O GLU A 48 -4.904 -9.559 -6.024 1.00 0.00 O ATOM 734 CB GLU A 48 -4.928 -6.289 -6.141 1.00 0.00 C ATOM 735 CG GLU A 48 -6.067 -5.292 -6.274 1.00 0.00 C ATOM 736 CD GLU A 48 -5.700 -4.097 -7.132 1.00 0.00 C ATOM 737 OE1 GLU A 48 -4.958 -4.282 -8.119 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.157 -2.978 -6.818 1.00 0.00 O ATOM 0 H GLU A 48 -4.132 -6.111 -3.765 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.240 -7.598 -5.078 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.013 -5.751 -5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.763 -6.770 -7.105 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.934 -5.792 -6.706 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.360 -4.946 -5.283 1.00 0.00 H new ATOM 745 N ILE A 49 -3.126 -8.636 -4.993 1.00 0.00 N ATOM 746 CA ILE A 49 -2.257 -9.787 -5.217 1.00 0.00 C ATOM 747 C ILE A 49 -2.795 -10.989 -4.454 1.00 0.00 C ATOM 748 O ILE A 49 -2.602 -12.139 -4.848 1.00 0.00 O ATOM 749 CB ILE A 49 -0.796 -9.499 -4.780 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.651 -9.506 -3.249 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.328 -8.168 -5.352 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.694 -9.971 -2.764 1.00 0.00 C ATOM 0 H ILE A 49 -2.685 -7.865 -4.491 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.248 -9.998 -6.286 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.167 -10.297 -5.174 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.833 -8.499 -2.872 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.421 -10.150 -2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.698 -7.978 -5.038 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.374 -8.203 -6.440 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.973 -7.368 -4.988 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.716 -9.947 -1.674 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.873 -10.990 -3.108 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.470 -9.314 -3.157 1.00 0.00 H new ATOM 764 N LEU A 50 -3.474 -10.694 -3.352 1.00 0.00 N ATOM 765 CA LEU A 50 -4.057 -11.713 -2.502 1.00 0.00 C ATOM 766 C LEU A 50 -5.401 -12.161 -3.054 1.00 0.00 C ATOM 767 O LEU A 50 -5.779 -13.325 -2.926 1.00 0.00 O ATOM 768 CB LEU A 50 -4.206 -11.164 -1.085 1.00 0.00 C ATOM 769 CG LEU A 50 -2.883 -10.907 -0.364 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.967 -9.640 0.468 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.499 -12.100 0.500 1.00 0.00 C ATOM 0 H LEU A 50 -3.633 -9.741 -3.027 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.401 -12.583 -2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.770 -10.232 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.796 -11.867 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.104 -10.770 -1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.016 -9.473 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.186 -8.792 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.759 -9.743 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.554 -11.895 1.004 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.276 -12.276 1.244 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.391 -12.984 -0.128 1.00 0.00 H new ATOM 783 N LYS A 51 -6.111 -11.235 -3.694 1.00 0.00 N ATOM 784 CA LYS A 51 -7.401 -11.553 -4.290 1.00 0.00 C ATOM 785 C LYS A 51 -7.240 -12.703 -5.280 1.00 0.00 C ATOM 786 O LYS A 51 -8.185 -13.441 -5.554 1.00 0.00 O ATOM 787 CB LYS A 51 -7.982 -10.324 -4.993 1.00 0.00 C ATOM 788 CG LYS A 51 -9.340 -9.900 -4.456 1.00 0.00 C ATOM 789 CD LYS A 51 -10.366 -9.762 -5.570 1.00 0.00 C ATOM 790 CE LYS A 51 -11.738 -10.245 -5.128 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.589 -10.626 -6.283 1.00 0.00 N ATOM 0 H LYS A 51 -5.816 -10.266 -3.812 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.091 -11.855 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.284 -9.493 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.072 -10.534 -6.059 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.689 -10.633 -3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.243 -8.950 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.429 -8.719 -5.881 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.040 -10.334 -6.439 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.625 -11.101 -4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.232 -9.460 -4.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.516 -10.950 -5.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.719 -9.803 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.130 -11.393 -6.815 1.00 0.00 H new ATOM 805 N ALA A 52 -6.025 -12.847 -5.806 1.00 0.00 N ATOM 806 CA ALA A 52 -5.718 -13.904 -6.757 1.00 0.00 C ATOM 807 C ALA A 52 -4.385 -14.565 -6.425 1.00 0.00 C ATOM 808 O ALA A 52 -3.561 -14.808 -7.307 1.00 0.00 O ATOM 809 CB ALA A 52 -5.700 -13.350 -8.173 1.00 0.00 C ATOM 0 H ALA A 52 -5.236 -12.239 -5.586 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.497 -14.663 -6.688 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.469 -14.152 -8.874 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.677 -12.929 -8.412 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.941 -12.571 -8.249 1.00 0.00 H new