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 Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -160:sc= -0.174 (180deg=-0.339) 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 X(o=0,f=0.053) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 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 K(o=0,f=0.52) USER MOD Single : A 35 ASN : amide:sc= -6.94! C(o=-6.9!,f=-15!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 135:sc= -0.407 (180deg=-1.59) USER MOD Single : A 47 ASN : amide:sc= -0.07 K(o=-0.07,f=-1.1) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.082 10.116 6.022 1.00 0.00 N ATOM 84 CA ASN A 7 2.920 9.224 7.164 1.00 0.00 C ATOM 85 C ASN A 7 1.800 8.218 6.912 1.00 0.00 C ATOM 86 O ASN A 7 1.968 7.019 7.132 1.00 0.00 O ATOM 87 CB ASN A 7 2.625 10.026 8.431 1.00 0.00 C ATOM 88 CG ASN A 7 3.168 9.362 9.681 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.272 9.665 10.132 1.00 0.00 O ATOM 90 ND2 ASN A 7 2.391 8.445 10.244 1.00 0.00 N ATOM 0 HA ASN A 7 3.853 8.678 7.300 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.058 11.022 8.335 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.547 10.156 8.532 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.702 7.960 11.085 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.483 8.226 9.835 1.00 0.00 H new ATOM 97 N SER A 8 0.662 8.718 6.444 1.00 0.00 N ATOM 98 CA SER A 8 -0.483 7.861 6.155 1.00 0.00 C ATOM 99 C SER A 8 -0.190 6.972 4.956 1.00 0.00 C ATOM 100 O SER A 8 -0.675 5.843 4.876 1.00 0.00 O ATOM 101 CB SER A 8 -1.728 8.708 5.885 1.00 0.00 C ATOM 102 OG SER A 8 -2.909 7.979 6.146 1.00 0.00 O ATOM 0 H SER A 8 0.507 9.709 6.257 1.00 0.00 H new ATOM 0 HA SER A 8 -0.668 7.230 7.024 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.705 9.602 6.508 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.726 9.042 4.847 1.00 0.00 H new ATOM 0 HG SER A 8 -3.689 8.545 5.967 1.00 0.00 H new ATOM 108 N LEU A 9 0.610 7.486 4.028 1.00 0.00 N ATOM 109 CA LEU A 9 0.976 6.739 2.830 1.00 0.00 C ATOM 110 C LEU A 9 1.876 5.558 3.187 1.00 0.00 C ATOM 111 O LEU A 9 1.686 4.442 2.698 1.00 0.00 O ATOM 112 CB LEU A 9 1.701 7.653 1.847 1.00 0.00 C ATOM 113 CG LEU A 9 1.910 7.094 0.440 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.427 8.176 -0.490 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.867 5.913 0.464 1.00 0.00 C ATOM 0 H LEU A 9 1.018 8.419 4.083 1.00 0.00 H new ATOM 0 HA LEU A 9 0.064 6.360 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.140 8.584 1.767 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.676 7.903 2.266 1.00 0.00 H new ATOM 0 HG LEU A 9 0.947 6.745 0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.570 7.761 -1.487 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.705 8.991 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.378 8.555 -0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.000 5.532 -0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.830 6.233 0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.458 5.126 1.097 1.00 0.00 H new ATOM 127 N ALA A 10 2.864 5.820 4.038 1.00 0.00 N ATOM 128 CA ALA A 10 3.810 4.795 4.460 1.00 0.00 C ATOM 129 C ALA A 10 3.134 3.701 5.279 1.00 0.00 C ATOM 130 O ALA A 10 3.677 2.608 5.426 1.00 0.00 O ATOM 131 CB ALA A 10 4.939 5.418 5.256 1.00 0.00 C ATOM 0 H ALA A 10 3.030 6.738 4.450 1.00 0.00 H new ATOM 0 HA ALA A 10 4.215 4.333 3.560 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.638 4.641 5.565 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.459 6.150 4.638 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.533 5.912 6.139 1.00 0.00 H new ATOM 137 N GLN A 11 1.950 3.995 5.807 1.00 0.00 N ATOM 138 CA GLN A 11 1.211 3.035 6.607 1.00 0.00 C ATOM 139 C GLN A 11 0.480 2.041 5.718 1.00 0.00 C ATOM 140 O GLN A 11 0.455 0.847 6.003 1.00 0.00 O ATOM 141 CB GLN A 11 0.223 3.760 7.518 1.00 0.00 C ATOM 142 CG GLN A 11 -0.743 2.821 8.204 1.00 0.00 C ATOM 143 CD GLN A 11 -1.796 3.547 9.018 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.477 4.252 9.974 1.00 0.00 O ATOM 145 NE2 GLN A 11 -3.054 3.376 8.638 1.00 0.00 N ATOM 0 H GLN A 11 1.484 4.895 5.692 1.00 0.00 H new ATOM 0 HA GLN A 11 1.919 2.483 7.224 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.776 4.320 8.273 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.339 4.486 6.931 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.235 2.202 7.453 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.186 2.149 8.857 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.269 2.781 7.838 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.808 3.839 9.146 1.00 0.00 H new ATOM 154 N ALA A 12 -0.104 2.531 4.634 1.00 0.00 N ATOM 155 CA ALA A 12 -0.815 1.662 3.709 1.00 0.00 C ATOM 156 C ALA A 12 0.075 0.497 3.307 1.00 0.00 C ATOM 157 O ALA A 12 -0.378 -0.640 3.187 1.00 0.00 O ATOM 158 CB ALA A 12 -1.246 2.443 2.486 1.00 0.00 C ATOM 0 H ALA A 12 -0.100 3.518 4.375 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.705 1.271 4.201 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.777 1.782 1.801 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.904 3.258 2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.367 2.852 1.987 1.00 0.00 H new ATOM 164 N LYS A 13 1.355 0.798 3.121 1.00 0.00 N ATOM 165 CA LYS A 13 2.340 -0.213 2.753 1.00 0.00 C ATOM 166 C LYS A 13 2.909 -0.870 4.002 1.00 0.00 C ATOM 167 O LYS A 13 2.876 -2.092 4.137 1.00 0.00 O ATOM 168 CB LYS A 13 3.468 0.395 1.924 1.00 0.00 C ATOM 169 CG LYS A 13 3.721 1.859 2.214 1.00 0.00 C ATOM 170 CD LYS A 13 5.117 2.272 1.780 1.00 0.00 C ATOM 171 CE LYS A 13 5.168 3.735 1.367 1.00 0.00 C ATOM 172 NZ LYS A 13 6.261 4.473 2.060 1.00 0.00 N ATOM 0 H LYS A 13 1.737 1.739 3.220 1.00 0.00 H new ATOM 0 HA LYS A 13 1.839 -0.968 2.147 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.384 -0.166 2.109 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.231 0.280 0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.981 2.468 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.598 2.048 3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.818 2.100 2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.439 1.647 0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.312 3.802 0.289 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.212 4.208 1.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.065 5.494 2.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.316 4.162 3.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.166 4.279 1.586 1.00 0.00 H new ATOM 186 N GLU A 14 3.411 -0.050 4.927 1.00 0.00 N ATOM 187 CA GLU A 14 3.960 -0.561 6.177 1.00 0.00 C ATOM 188 C GLU A 14 2.973 -1.539 6.792 1.00 0.00 C ATOM 189 O GLU A 14 3.351 -2.556 7.377 1.00 0.00 O ATOM 190 CB GLU A 14 4.239 0.586 7.151 1.00 0.00 C ATOM 191 CG GLU A 14 5.570 1.280 6.910 1.00 0.00 C ATOM 192 CD GLU A 14 5.697 2.580 7.680 1.00 0.00 C ATOM 193 OE1 GLU A 14 4.933 2.775 8.648 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.563 3.403 7.316 1.00 0.00 O ATOM 0 H GLU A 14 3.447 0.965 4.832 1.00 0.00 H new ATOM 0 HA GLU A 14 4.902 -1.070 5.972 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.437 1.320 7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.220 0.199 8.170 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.382 0.611 7.197 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.684 1.480 5.845 1.00 0.00 H new ATOM 201 N ALA A 15 1.696 -1.222 6.626 1.00 0.00 N ATOM 202 CA ALA A 15 0.626 -2.067 7.135 1.00 0.00 C ATOM 203 C ALA A 15 0.314 -3.191 6.150 1.00 0.00 C ATOM 204 O ALA A 15 -0.011 -4.310 6.550 1.00 0.00 O ATOM 205 CB ALA A 15 -0.621 -1.238 7.411 1.00 0.00 C ATOM 0 H ALA A 15 1.376 -0.383 6.141 1.00 0.00 H new ATOM 0 HA ALA A 15 0.958 -2.515 8.072 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.411 -1.885 7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.392 -0.472 8.152 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.954 -0.763 6.488 1.00 0.00 H new ATOM 211 N ALA A 16 0.422 -2.887 4.858 1.00 0.00 N ATOM 212 CA ALA A 16 0.159 -3.874 3.817 1.00 0.00 C ATOM 213 C ALA A 16 1.228 -4.961 3.811 1.00 0.00 C ATOM 214 O ALA A 16 0.968 -6.098 3.415 1.00 0.00 O ATOM 215 CB ALA A 16 0.078 -3.205 2.451 1.00 0.00 C ATOM 0 H ALA A 16 0.689 -1.967 4.509 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.802 -4.341 4.034 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.119 -3.958 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.728 -2.471 2.453 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.023 -2.706 2.233 1.00 0.00 H new ATOM 221 N ILE A 17 2.430 -4.611 4.262 1.00 0.00 N ATOM 222 CA ILE A 17 3.528 -5.566 4.313 1.00 0.00 C ATOM 223 C ILE A 17 3.336 -6.525 5.480 1.00 0.00 C ATOM 224 O ILE A 17 3.679 -7.704 5.394 1.00 0.00 O ATOM 225 CB ILE A 17 4.897 -4.863 4.438 1.00 0.00 C ATOM 226 CG1 ILE A 17 6.028 -5.893 4.487 1.00 0.00 C ATOM 227 CG2 ILE A 17 4.933 -3.972 5.669 1.00 0.00 C ATOM 228 CD1 ILE A 17 7.392 -5.305 4.199 1.00 0.00 C ATOM 0 H ILE A 17 2.666 -3.676 4.596 1.00 0.00 H new ATOM 0 HA ILE A 17 3.521 -6.122 3.375 1.00 0.00 H new ATOM 0 HB ILE A 17 5.040 -4.236 3.558 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.042 -6.359 5.472 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.821 -6.683 3.764 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.906 -3.486 5.738 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.154 -3.214 5.592 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.765 -4.576 6.561 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.145 -6.091 4.251 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.395 -4.864 3.202 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.620 -4.535 4.937 1.00 0.00 H new ATOM 240 N LYS A 18 2.768 -6.012 6.567 1.00 0.00 N ATOM 241 CA LYS A 18 2.508 -6.825 7.747 1.00 0.00 C ATOM 242 C LYS A 18 1.610 -8.000 7.388 1.00 0.00 C ATOM 243 O LYS A 18 1.726 -9.083 7.959 1.00 0.00 O ATOM 244 CB LYS A 18 1.861 -5.973 8.842 1.00 0.00 C ATOM 245 CG LYS A 18 2.659 -5.935 10.134 1.00 0.00 C ATOM 246 CD LYS A 18 1.830 -5.382 11.284 1.00 0.00 C ATOM 247 CE LYS A 18 2.662 -4.488 12.189 1.00 0.00 C ATOM 248 NZ LYS A 18 3.520 -5.280 13.115 1.00 0.00 N ATOM 0 H LYS A 18 2.480 -5.037 6.654 1.00 0.00 H new ATOM 0 HA LYS A 18 3.455 -7.214 8.122 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.735 -4.955 8.472 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.864 -6.361 9.052 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.002 -6.940 10.381 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.548 -5.320 9.996 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.987 -4.817 10.887 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.416 -6.206 11.865 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.289 -3.838 11.580 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.002 -3.843 12.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.072 -4.634 13.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.920 -5.882 13.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.168 -5.877 12.563 1.00 0.00 H new ATOM 262 N GLU A 19 0.725 -7.780 6.422 1.00 0.00 N ATOM 263 CA GLU A 19 -0.180 -8.825 5.968 1.00 0.00 C ATOM 264 C GLU A 19 0.559 -9.798 5.064 1.00 0.00 C ATOM 265 O GLU A 19 0.361 -11.010 5.146 1.00 0.00 O ATOM 266 CB GLU A 19 -1.374 -8.217 5.227 1.00 0.00 C ATOM 267 CG GLU A 19 -2.664 -8.240 6.031 1.00 0.00 C ATOM 268 CD GLU A 19 -2.790 -7.051 6.962 1.00 0.00 C ATOM 269 OE1 GLU A 19 -1.757 -6.614 7.512 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.923 -6.555 7.142 1.00 0.00 O ATOM 0 H GLU A 19 0.616 -6.888 5.940 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.553 -9.364 6.839 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.140 -7.186 4.961 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.527 -8.760 4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.513 -8.254 5.348 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.708 -9.160 6.614 1.00 0.00 H new ATOM 277 N LEU A 20 1.422 -9.262 4.208 1.00 0.00 N ATOM 278 CA LEU A 20 2.198 -10.090 3.300 1.00 0.00 C ATOM 279 C LEU A 20 3.038 -11.091 4.084 1.00 0.00 C ATOM 280 O LEU A 20 3.266 -12.216 3.635 1.00 0.00 O ATOM 281 CB LEU A 20 3.095 -9.228 2.415 1.00 0.00 C ATOM 282 CG LEU A 20 2.762 -9.301 0.925 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.200 -7.978 0.436 1.00 0.00 C ATOM 284 CD2 LEU A 20 3.985 -9.702 0.116 1.00 0.00 C ATOM 0 H LEU A 20 1.600 -8.261 4.126 1.00 0.00 H new ATOM 0 HA LEU A 20 1.506 -10.636 2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.020 -8.191 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.131 -9.534 2.560 1.00 0.00 H new ATOM 0 HG LEU A 20 2.000 -10.067 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.970 -8.051 -0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.291 -7.742 0.989 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.936 -7.189 0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.723 -9.747 -0.941 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.776 -8.966 0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.334 -10.681 0.445 1.00 0.00 H new ATOM 296 N LYS A 21 3.486 -10.674 5.264 1.00 0.00 N ATOM 297 CA LYS A 21 4.289 -11.533 6.123 1.00 0.00 C ATOM 298 C LYS A 21 3.389 -12.453 6.937 1.00 0.00 C ATOM 299 O LYS A 21 3.700 -13.626 7.136 1.00 0.00 O ATOM 300 CB LYS A 21 5.165 -10.693 7.054 1.00 0.00 C ATOM 301 CG LYS A 21 4.379 -9.732 7.930 1.00 0.00 C ATOM 302 CD LYS A 21 5.254 -9.120 9.013 1.00 0.00 C ATOM 303 CE LYS A 21 4.973 -9.740 10.373 1.00 0.00 C ATOM 304 NZ LYS A 21 5.547 -11.109 10.489 1.00 0.00 N ATOM 0 H LYS A 21 3.306 -9.746 5.646 1.00 0.00 H new ATOM 0 HA LYS A 21 4.938 -12.142 5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.746 -11.360 7.692 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.877 -10.125 6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.955 -8.940 7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.543 -10.259 8.391 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.304 -9.262 8.757 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.080 -8.045 9.059 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.389 -9.104 11.155 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.896 -9.783 10.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.334 -11.496 11.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.131 -11.723 9.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.578 -11.065 10.358 1.00 0.00 H new ATOM 318 N GLN A 22 2.260 -11.915 7.394 1.00 0.00 N ATOM 319 CA GLN A 22 1.309 -12.696 8.174 1.00 0.00 C ATOM 320 C GLN A 22 0.628 -13.737 7.291 1.00 0.00 C ATOM 321 O GLN A 22 0.213 -14.795 7.764 1.00 0.00 O ATOM 322 CB GLN A 22 0.262 -11.781 8.814 1.00 0.00 C ATOM 323 CG GLN A 22 0.369 -11.704 10.328 1.00 0.00 C ATOM 324 CD GLN A 22 -0.133 -10.384 10.882 1.00 0.00 C ATOM 325 OE1 GLN A 22 0.503 -9.343 10.710 1.00 0.00 O ATOM 326 NE2 GLN A 22 -1.280 -10.419 11.550 1.00 0.00 N ATOM 0 H GLN A 22 1.984 -10.946 7.237 1.00 0.00 H new ATOM 0 HA GLN A 22 1.853 -13.210 8.967 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.365 -10.778 8.399 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.733 -12.137 8.546 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.202 -12.520 10.771 1.00 0.00 H new ATOM 0 HG3 GLN A 22 1.409 -11.846 10.623 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.774 -11.303 11.669 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.667 -9.562 11.944 1.00 0.00 H new ATOM 335 N TYR A 23 0.522 -13.427 6.001 1.00 0.00 N ATOM 336 CA TYR A 23 -0.100 -14.329 5.041 1.00 0.00 C ATOM 337 C TYR A 23 0.903 -15.361 4.543 1.00 0.00 C ATOM 338 O TYR A 23 0.560 -16.522 4.324 1.00 0.00 O ATOM 339 CB TYR A 23 -0.650 -13.540 3.852 1.00 0.00 C ATOM 340 CG TYR A 23 -1.940 -12.818 4.148 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.048 -13.502 4.629 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.049 -11.451 3.944 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.230 -12.840 4.897 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.225 -10.782 4.210 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.315 -11.481 4.686 1.00 0.00 C ATOM 346 OH TYR A 23 -5.491 -10.817 4.952 1.00 0.00 O ATOM 0 H TYR A 23 0.861 -12.554 5.597 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.918 -14.845 5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.097 -12.814 3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.809 -14.222 3.017 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.985 -14.567 4.796 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.198 -10.901 3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.084 -13.385 5.270 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.292 -9.717 4.047 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.382 -9.864 4.750 1.00 0.00 H new ATOM 356 N GLY A 24 2.144 -14.924 4.361 1.00 0.00 N ATOM 357 CA GLY A 24 3.180 -15.816 3.885 1.00 0.00 C ATOM 358 C GLY A 24 3.593 -15.526 2.453 1.00 0.00 C ATOM 359 O GLY A 24 4.518 -16.152 1.935 1.00 0.00 O ATOM 0 H GLY A 24 2.450 -13.967 4.535 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.052 -15.732 4.534 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.828 -16.845 3.956 1.00 0.00 H new ATOM 363 N ILE A 25 2.914 -14.577 1.804 1.00 0.00 N ATOM 364 CA ILE A 25 3.242 -14.229 0.418 1.00 0.00 C ATOM 365 C ILE A 25 4.736 -13.935 0.272 1.00 0.00 C ATOM 366 O ILE A 25 5.459 -13.858 1.265 1.00 0.00 O ATOM 367 CB ILE A 25 2.442 -13.010 -0.112 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.235 -12.680 0.770 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.975 -13.271 -1.532 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.327 -11.629 0.165 1.00 0.00 C ATOM 0 H ILE A 25 2.145 -14.042 2.208 1.00 0.00 H new ATOM 0 HA ILE A 25 2.964 -15.098 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 25 3.113 -12.152 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.661 -13.590 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.587 -12.332 1.741 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.414 -12.409 -1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.840 -13.438 -2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.335 -14.153 -1.548 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.509 -11.440 0.838 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.888 -10.707 0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.052 -11.984 -0.794 1.00 0.00 H new ATOM 382 N GLY A 26 5.197 -13.772 -0.969 1.00 0.00 N ATOM 383 CA GLY A 26 6.602 -13.491 -1.204 1.00 0.00 C ATOM 384 C GLY A 26 6.949 -12.034 -0.976 1.00 0.00 C ATOM 385 O GLY A 26 6.074 -11.168 -0.995 1.00 0.00 O ATOM 0 H GLY A 26 4.624 -13.830 -1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.209 -14.113 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.858 -13.766 -2.227 1.00 0.00 H new ATOM 389 N ASP A 27 8.233 -11.760 -0.760 1.00 0.00 N ATOM 390 CA ASP A 27 8.696 -10.397 -0.528 1.00 0.00 C ATOM 391 C ASP A 27 8.558 -9.550 -1.786 1.00 0.00 C ATOM 392 O ASP A 27 8.471 -8.326 -1.709 1.00 0.00 O ATOM 393 CB ASP A 27 10.150 -10.401 -0.055 1.00 0.00 C ATOM 394 CG ASP A 27 10.267 -10.480 1.454 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.566 -9.712 2.146 1.00 0.00 O ATOM 396 OD2 ASP A 27 11.059 -11.312 1.945 1.00 0.00 O ATOM 0 H ASP A 27 8.970 -12.465 -0.741 1.00 0.00 H new ATOM 0 HA ASP A 27 8.071 -9.958 0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.672 -11.247 -0.502 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.647 -9.497 -0.408 1.00 0.00 H new ATOM 401 N TYR A 28 8.522 -10.201 -2.945 1.00 0.00 N ATOM 402 CA TYR A 28 8.373 -9.487 -4.211 1.00 0.00 C ATOM 403 C TYR A 28 7.275 -8.443 -4.101 1.00 0.00 C ATOM 404 O TYR A 28 7.437 -7.291 -4.498 1.00 0.00 O ATOM 405 CB TYR A 28 8.008 -10.453 -5.337 1.00 0.00 C ATOM 406 CG TYR A 28 8.578 -10.029 -6.664 1.00 0.00 C ATOM 407 CD1 TYR A 28 9.939 -9.819 -6.813 1.00 0.00 C ATOM 408 CD2 TYR A 28 7.755 -9.820 -7.761 1.00 0.00 C ATOM 409 CE1 TYR A 28 10.467 -9.414 -8.020 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.273 -9.413 -8.971 1.00 0.00 C ATOM 411 CZ TYR A 28 9.632 -9.211 -9.097 1.00 0.00 C ATOM 412 OH TYR A 28 10.154 -8.804 -10.304 1.00 0.00 O ATOM 0 H TYR A 28 8.593 -11.215 -3.035 1.00 0.00 H new ATOM 0 HA TYR A 28 9.325 -9.007 -4.435 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.373 -11.450 -5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.923 -10.522 -5.416 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.596 -9.975 -5.971 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.691 -9.979 -7.665 1.00 0.00 H new ATOM 0 HE1 TYR A 28 11.531 -9.256 -8.121 1.00 0.00 H new ATOM 0 HE2 TYR A 28 7.619 -9.253 -9.816 1.00 0.00 H new ATOM 0 HH TYR A 28 9.430 -8.709 -10.958 1.00 0.00 H new ATOM 422 N TYR A 29 6.146 -8.891 -3.580 1.00 0.00 N ATOM 423 CA TYR A 29 4.966 -8.051 -3.425 1.00 0.00 C ATOM 424 C TYR A 29 5.095 -7.060 -2.267 1.00 0.00 C ATOM 425 O TYR A 29 4.455 -6.013 -2.268 1.00 0.00 O ATOM 426 CB TYR A 29 3.736 -8.943 -3.298 1.00 0.00 C ATOM 427 CG TYR A 29 3.751 -10.034 -4.348 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.348 -9.812 -5.589 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.210 -11.284 -4.097 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.398 -10.810 -6.543 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.250 -12.284 -5.049 1.00 0.00 C ATOM 432 CZ TYR A 29 3.845 -12.043 -6.268 1.00 0.00 C ATOM 433 OH TYR A 29 3.893 -13.040 -7.217 1.00 0.00 O ATOM 0 H TYR A 29 6.019 -9.848 -3.251 1.00 0.00 H new ATOM 0 HA TYR A 29 4.860 -7.429 -4.314 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.706 -9.389 -2.304 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.833 -8.342 -3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.778 -8.845 -5.807 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.749 -11.480 -3.140 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.867 -10.626 -7.498 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.817 -13.251 -4.839 1.00 0.00 H new ATOM 0 HH TYR A 29 3.460 -13.846 -6.866 1.00 0.00 H new ATOM 443 N ILE A 30 5.948 -7.349 -1.297 1.00 0.00 N ATOM 444 CA ILE A 30 6.145 -6.405 -0.208 1.00 0.00 C ATOM 445 C ILE A 30 6.972 -5.236 -0.741 1.00 0.00 C ATOM 446 O ILE A 30 6.806 -4.085 -0.331 1.00 0.00 O ATOM 447 CB ILE A 30 6.841 -7.036 1.028 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.363 -6.906 0.945 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.435 -8.489 1.215 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.863 -5.574 1.451 1.00 0.00 C ATOM 0 H ILE A 30 6.501 -8.204 -1.240 1.00 0.00 H new ATOM 0 HA ILE A 30 5.166 -6.072 0.137 1.00 0.00 H new ATOM 0 HB ILE A 30 6.505 -6.478 1.902 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.824 -7.706 1.524 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.679 -7.039 -0.090 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.941 -8.899 2.089 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.356 -8.550 1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.716 -9.062 0.331 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.949 -5.538 1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.427 -4.772 0.856 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.574 -5.450 2.495 1.00 0.00 H new ATOM 462 N LYS A 31 7.858 -5.562 -1.681 1.00 0.00 N ATOM 463 CA LYS A 31 8.726 -4.583 -2.319 1.00 0.00 C ATOM 464 C LYS A 31 7.996 -3.855 -3.439 1.00 0.00 C ATOM 465 O LYS A 31 8.022 -2.626 -3.514 1.00 0.00 O ATOM 466 CB LYS A 31 9.961 -5.273 -2.886 1.00 0.00 C ATOM 467 CG LYS A 31 11.094 -5.424 -1.881 1.00 0.00 C ATOM 468 CD LYS A 31 11.437 -6.885 -1.637 1.00 0.00 C ATOM 469 CE LYS A 31 11.804 -7.137 -0.182 1.00 0.00 C ATOM 470 NZ LYS A 31 13.033 -7.967 -0.055 1.00 0.00 N ATOM 0 H LYS A 31 7.992 -6.515 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 31 9.025 -3.855 -1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.679 -6.260 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.322 -4.705 -3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.977 -4.899 -2.246 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.810 -4.954 -0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.587 -7.510 -1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.268 -7.177 -2.279 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.956 -6.184 0.324 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.975 -7.636 0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.249 -8.116 0.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.880 -8.887 -0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.830 -7.479 -0.512 1.00 0.00 H new ATOM 484 N LEU A 32 7.335 -4.620 -4.309 1.00 0.00 N ATOM 485 CA LEU A 32 6.590 -4.038 -5.421 1.00 0.00 C ATOM 486 C LEU A 32 5.620 -2.960 -4.908 1.00 0.00 C ATOM 487 O LEU A 32 5.149 -2.117 -5.670 1.00 0.00 O ATOM 488 CB LEU A 32 5.874 -5.153 -6.221 1.00 0.00 C ATOM 489 CG LEU A 32 4.369 -5.262 -6.025 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.066 -5.207 -4.551 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.644 -4.158 -6.778 1.00 0.00 C ATOM 0 H LEU A 32 7.301 -5.638 -4.264 1.00 0.00 H new ATOM 0 HA LEU A 32 7.279 -3.543 -6.105 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.070 -4.994 -7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.324 -6.109 -5.954 1.00 0.00 H new ATOM 0 HG LEU A 32 4.015 -6.211 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.990 -5.284 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.565 -6.034 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.424 -4.263 -4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.570 -4.257 -6.623 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.976 -3.187 -6.410 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.866 -4.237 -7.842 1.00 0.00 H new ATOM 503 N ILE A 33 5.347 -2.996 -3.600 1.00 0.00 N ATOM 504 CA ILE A 33 4.462 -2.037 -2.953 1.00 0.00 C ATOM 505 C ILE A 33 5.193 -0.717 -2.714 1.00 0.00 C ATOM 506 O ILE A 33 4.741 0.345 -3.138 1.00 0.00 O ATOM 507 CB ILE A 33 3.948 -2.617 -1.606 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.725 -3.504 -1.860 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.625 -1.521 -0.591 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.971 -3.906 -0.608 1.00 0.00 C ATOM 0 H ILE A 33 5.736 -3.693 -2.965 1.00 0.00 H new ATOM 0 HA ILE A 33 3.610 -1.848 -3.606 1.00 0.00 H new ATOM 0 HB ILE A 33 4.747 -3.219 -1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.042 -2.978 -2.527 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.047 -4.406 -2.380 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.270 -1.975 0.334 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.523 -0.938 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.852 -0.868 -0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.121 -4.532 -0.880 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.635 -4.463 0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.614 -3.013 -0.096 1.00 0.00 H new ATOM 522 N ASN A 34 6.318 -0.801 -2.016 1.00 0.00 N ATOM 523 CA ASN A 34 7.120 0.375 -1.691 1.00 0.00 C ATOM 524 C ASN A 34 7.465 1.208 -2.928 1.00 0.00 C ATOM 525 O ASN A 34 7.764 2.396 -2.815 1.00 0.00 O ATOM 526 CB ASN A 34 8.404 -0.054 -0.982 1.00 0.00 C ATOM 527 CG ASN A 34 8.830 0.931 0.088 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.725 2.145 -0.091 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.315 0.411 1.210 1.00 0.00 N ATOM 0 H ASN A 34 6.699 -1.678 -1.661 1.00 0.00 H new ATOM 0 HA ASN A 34 6.521 1.004 -1.033 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.256 -1.035 -0.531 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.204 -0.158 -1.716 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.619 1.024 1.967 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.384 -0.601 1.315 1.00 0.00 H new ATOM 536 N ASN A 35 7.445 0.586 -4.104 1.00 0.00 N ATOM 537 CA ASN A 35 7.781 1.292 -5.340 1.00 0.00 C ATOM 538 C ASN A 35 6.678 2.259 -5.772 1.00 0.00 C ATOM 539 O ASN A 35 6.927 3.189 -6.540 1.00 0.00 O ATOM 540 CB ASN A 35 8.082 0.296 -6.467 1.00 0.00 C ATOM 541 CG ASN A 35 6.858 -0.478 -6.921 1.00 0.00 C ATOM 542 OD1 ASN A 35 5.729 0.000 -6.819 1.00 0.00 O ATOM 543 ND2 ASN A 35 7.080 -1.685 -7.429 1.00 0.00 N ATOM 0 H ASN A 35 7.202 -0.397 -4.228 1.00 0.00 H new ATOM 0 HA ASN A 35 8.674 1.883 -5.136 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.500 0.835 -7.318 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.844 -0.406 -6.129 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.298 -2.254 -7.753 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.033 -2.043 -7.495 1.00 0.00 H new ATOM 550 N ALA A 36 5.458 2.038 -5.286 1.00 0.00 N ATOM 551 CA ALA A 36 4.329 2.896 -5.641 1.00 0.00 C ATOM 552 C ALA A 36 4.643 4.372 -5.391 1.00 0.00 C ATOM 553 O ALA A 36 5.494 4.706 -4.567 1.00 0.00 O ATOM 554 CB ALA A 36 3.086 2.479 -4.871 1.00 0.00 C ATOM 0 H ALA A 36 5.226 1.276 -4.649 1.00 0.00 H new ATOM 0 HA ALA A 36 4.142 2.775 -6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.253 3.127 -5.146 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.837 1.446 -5.114 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.275 2.565 -3.801 1.00 0.00 H new ATOM 560 N LYS A 37 3.948 5.250 -6.113 1.00 0.00 N ATOM 561 CA LYS A 37 4.148 6.691 -5.973 1.00 0.00 C ATOM 562 C LYS A 37 2.986 7.348 -5.223 1.00 0.00 C ATOM 563 O LYS A 37 2.993 8.554 -4.986 1.00 0.00 O ATOM 564 CB LYS A 37 4.313 7.336 -7.351 1.00 0.00 C ATOM 565 CG LYS A 37 3.060 7.294 -8.210 1.00 0.00 C ATOM 566 CD LYS A 37 2.962 5.988 -8.985 1.00 0.00 C ATOM 567 CE LYS A 37 1.609 5.322 -8.789 1.00 0.00 C ATOM 568 NZ LYS A 37 1.188 4.556 -9.995 1.00 0.00 N ATOM 0 H LYS A 37 3.242 4.988 -6.801 1.00 0.00 H new ATOM 0 HA LYS A 37 5.056 6.847 -5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.616 8.375 -7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.121 6.833 -7.881 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.180 7.411 -7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.066 8.133 -8.906 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.123 6.180 -10.046 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.752 5.311 -8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.655 4.652 -7.931 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.860 6.081 -8.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.261 4.117 -9.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.119 5.200 -10.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.889 3.815 -10.198 1.00 0.00 H new ATOM 582 N THR A 38 1.995 6.545 -4.850 1.00 0.00 N ATOM 583 CA THR A 38 0.832 7.039 -4.122 1.00 0.00 C ATOM 584 C THR A 38 0.544 6.121 -2.936 1.00 0.00 C ATOM 585 O THR A 38 1.475 5.603 -2.321 1.00 0.00 O ATOM 586 CB THR A 38 -0.377 7.120 -5.059 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.854 5.825 -5.376 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.079 7.832 -6.362 1.00 0.00 C ATOM 0 H THR A 38 1.975 5.543 -5.041 1.00 0.00 H new ATOM 0 HA THR A 38 1.036 8.041 -3.744 1.00 0.00 H new ATOM 0 HB THR A 38 -1.126 7.694 -4.514 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.627 5.898 -5.974 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.978 7.854 -6.978 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.243 8.852 -6.154 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.712 7.303 -6.893 1.00 0.00 H new ATOM 596 N VAL A 39 -0.731 5.903 -2.614 1.00 0.00 N ATOM 597 CA VAL A 39 -1.076 5.026 -1.504 1.00 0.00 C ATOM 598 C VAL A 39 -2.298 4.163 -1.810 1.00 0.00 C ATOM 599 O VAL A 39 -2.304 2.966 -1.525 1.00 0.00 O ATOM 600 CB VAL A 39 -1.291 5.802 -0.194 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.746 6.163 0.023 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.773 4.968 0.954 1.00 0.00 C ATOM 0 H VAL A 39 -1.528 6.316 -3.099 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.219 4.366 -1.369 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.742 6.742 -0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.849 6.710 0.960 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.093 6.786 -0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.344 5.253 0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.919 5.507 1.890 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.315 4.023 0.991 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.290 4.772 0.811 1.00 0.00 H new ATOM 612 N GLU A 40 -3.331 4.771 -2.386 1.00 0.00 N ATOM 613 CA GLU A 40 -4.550 4.041 -2.719 1.00 0.00 C ATOM 614 C GLU A 40 -4.227 2.754 -3.469 1.00 0.00 C ATOM 615 O GLU A 40 -4.896 1.735 -3.293 1.00 0.00 O ATOM 616 CB GLU A 40 -5.483 4.913 -3.553 1.00 0.00 C ATOM 617 CG GLU A 40 -6.847 4.287 -3.792 1.00 0.00 C ATOM 618 CD GLU A 40 -7.988 5.259 -3.552 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.850 6.129 -2.666 1.00 0.00 O ATOM 620 OE2 GLU A 40 -9.018 5.150 -4.247 1.00 0.00 O ATOM 0 H GLU A 40 -3.349 5.761 -2.631 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.051 3.779 -1.787 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.615 5.872 -3.052 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.013 5.118 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.899 3.918 -4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.966 3.424 -3.137 1.00 0.00 H new ATOM 627 N GLY A 41 -3.188 2.804 -4.295 1.00 0.00 N ATOM 628 CA GLY A 41 -2.786 1.632 -5.044 1.00 0.00 C ATOM 629 C GLY A 41 -1.865 0.737 -4.240 1.00 0.00 C ATOM 630 O GLY A 41 -1.866 -0.480 -4.406 1.00 0.00 O ATOM 0 H GLY A 41 -2.619 3.635 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.671 1.069 -5.341 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.283 1.941 -5.960 1.00 0.00 H new ATOM 634 N VAL A 42 -1.080 1.348 -3.361 1.00 0.00 N ATOM 635 CA VAL A 42 -0.148 0.608 -2.519 1.00 0.00 C ATOM 636 C VAL A 42 -0.865 -0.446 -1.679 1.00 0.00 C ATOM 637 O VAL A 42 -0.458 -1.607 -1.640 1.00 0.00 O ATOM 638 CB VAL A 42 0.621 1.542 -1.573 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.632 0.745 -0.780 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.311 2.653 -2.345 1.00 0.00 C ATOM 0 H VAL A 42 -1.070 2.357 -3.212 1.00 0.00 H new ATOM 0 HA VAL A 42 0.552 0.119 -3.196 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.090 2.003 -0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.176 1.411 -0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.117 -0.017 -0.195 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.333 0.265 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.848 3.299 -1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.015 2.220 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.566 3.239 -2.884 1.00 0.00 H new ATOM 650 N GLU A 43 -1.925 -0.031 -1.001 1.00 0.00 N ATOM 651 CA GLU A 43 -2.693 -0.939 -0.152 1.00 0.00 C ATOM 652 C GLU A 43 -3.452 -1.954 -0.994 1.00 0.00 C ATOM 653 O GLU A 43 -3.363 -3.160 -0.763 1.00 0.00 O ATOM 654 CB GLU A 43 -3.670 -0.158 0.731 1.00 0.00 C ATOM 655 CG GLU A 43 -4.195 1.112 0.084 1.00 0.00 C ATOM 656 CD GLU A 43 -5.390 1.692 0.816 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.184 2.399 1.824 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.533 1.438 0.380 1.00 0.00 O ATOM 0 H GLU A 43 -2.275 0.927 -1.020 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.991 -1.473 0.489 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.512 -0.802 0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.174 0.100 1.667 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.398 1.855 0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.474 0.900 -0.948 1.00 0.00 H new ATOM 665 N SER A 44 -4.193 -1.459 -1.977 1.00 0.00 N ATOM 666 CA SER A 44 -4.960 -2.320 -2.862 1.00 0.00 C ATOM 667 C SER A 44 -4.030 -3.223 -3.667 1.00 0.00 C ATOM 668 O SER A 44 -4.433 -4.284 -4.144 1.00 0.00 O ATOM 669 CB SER A 44 -5.824 -1.470 -3.796 1.00 0.00 C ATOM 670 OG SER A 44 -5.165 -1.222 -5.028 1.00 0.00 O ATOM 0 H SER A 44 -4.278 -0.463 -2.180 1.00 0.00 H new ATOM 0 HA SER A 44 -5.612 -2.953 -2.260 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.769 -1.979 -3.983 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.062 -0.523 -3.312 1.00 0.00 H new ATOM 0 HG SER A 44 -5.742 -0.678 -5.604 1.00 0.00 H new ATOM 676 N LEU A 45 -2.780 -2.791 -3.809 1.00 0.00 N ATOM 677 CA LEU A 45 -1.780 -3.551 -4.551 1.00 0.00 C ATOM 678 C LEU A 45 -1.611 -4.949 -3.964 1.00 0.00 C ATOM 679 O LEU A 45 -1.823 -5.948 -4.651 1.00 0.00 O ATOM 680 CB LEU A 45 -0.438 -2.807 -4.536 1.00 0.00 C ATOM 681 CG LEU A 45 -0.079 -2.017 -5.809 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.061 -2.689 -6.557 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.280 -1.802 -6.724 1.00 0.00 C ATOM 0 H LEU A 45 -2.435 -1.914 -3.418 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.122 -3.653 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.440 -2.115 -3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.353 -3.533 -4.350 1.00 0.00 H new ATOM 0 HG LEU A 45 0.249 -1.029 -5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.298 -2.114 -7.452 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.940 -2.737 -5.914 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.764 -3.698 -6.842 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.970 -1.240 -7.605 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.680 -2.768 -7.032 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.049 -1.244 -6.190 1.00 0.00 H new ATOM 694 N LYS A 46 -1.231 -5.017 -2.691 1.00 0.00 N ATOM 695 CA LYS A 46 -1.041 -6.300 -2.027 1.00 0.00 C ATOM 696 C LYS A 46 -2.383 -7.009 -1.836 1.00 0.00 C ATOM 697 O LYS A 46 -2.513 -8.202 -2.100 1.00 0.00 O ATOM 698 CB LYS A 46 -0.311 -6.106 -0.683 1.00 0.00 C ATOM 699 CG LYS A 46 -0.836 -6.961 0.466 1.00 0.00 C ATOM 700 CD LYS A 46 -2.038 -6.313 1.139 1.00 0.00 C ATOM 701 CE LYS A 46 -2.375 -6.988 2.457 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.975 -6.034 3.430 1.00 0.00 N ATOM 0 H LYS A 46 -1.050 -4.203 -2.103 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.418 -6.933 -2.658 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.747 -6.327 -0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.382 -5.057 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.115 -7.946 0.091 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.044 -7.112 1.200 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.832 -5.257 1.313 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.899 -6.364 0.473 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.069 -7.809 2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.471 -7.422 2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.801 -6.474 3.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.271 -5.789 4.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.273 -5.171 2.932 1.00 0.00 H new ATOM 716 N ASN A 47 -3.384 -6.276 -1.380 1.00 0.00 N ATOM 717 CA ASN A 47 -4.702 -6.864 -1.169 1.00 0.00 C ATOM 718 C ASN A 47 -5.236 -7.446 -2.472 1.00 0.00 C ATOM 719 O ASN A 47 -6.003 -8.409 -2.467 1.00 0.00 O ATOM 720 CB ASN A 47 -5.675 -5.823 -0.614 1.00 0.00 C ATOM 721 CG ASN A 47 -6.740 -6.441 0.271 1.00 0.00 C ATOM 722 OD1 ASN A 47 -6.906 -7.660 0.303 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.469 -5.599 0.996 1.00 0.00 N ATOM 0 H ASN A 47 -3.315 -5.285 -1.150 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.607 -7.668 -0.439 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.120 -5.078 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.153 -5.299 -1.442 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.201 -5.956 1.610 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.297 -4.595 0.938 1.00 0.00 H new ATOM 730 N GLU A 48 -4.807 -6.866 -3.588 1.00 0.00 N ATOM 731 CA GLU A 48 -5.222 -7.340 -4.900 1.00 0.00 C ATOM 732 C GLU A 48 -4.438 -8.593 -5.266 1.00 0.00 C ATOM 733 O GLU A 48 -4.973 -9.519 -5.876 1.00 0.00 O ATOM 734 CB GLU A 48 -5.011 -6.255 -5.957 1.00 0.00 C ATOM 735 CG GLU A 48 -5.409 -6.687 -7.358 1.00 0.00 C ATOM 736 CD GLU A 48 -4.211 -6.946 -8.252 1.00 0.00 C ATOM 737 OE1 GLU A 48 -3.222 -6.190 -8.153 1.00 0.00 O ATOM 738 OE2 GLU A 48 -4.262 -7.907 -9.048 1.00 0.00 O ATOM 0 H GLU A 48 -4.173 -6.068 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.285 -7.580 -4.866 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.588 -5.372 -5.680 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.961 -5.962 -5.960 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.014 -7.591 -7.297 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.033 -5.915 -7.808 1.00 0.00 H new ATOM 745 N ILE A 49 -3.173 -8.622 -4.861 1.00 0.00 N ATOM 746 CA ILE A 49 -2.318 -9.775 -5.119 1.00 0.00 C ATOM 747 C ILE A 49 -2.836 -10.980 -4.346 1.00 0.00 C ATOM 748 O ILE A 49 -2.659 -12.128 -4.753 1.00 0.00 O ATOM 749 CB ILE A 49 -0.840 -9.498 -4.733 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.636 -9.507 -3.208 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.380 -8.172 -5.323 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.701 -10.044 -2.776 1.00 0.00 C ATOM 0 H ILE A 49 -2.718 -7.863 -4.354 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.347 -9.979 -6.189 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.234 -10.303 -5.149 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.748 -8.491 -2.830 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.423 -10.106 -2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.658 -7.990 -5.044 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.463 -8.209 -6.409 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.005 -7.366 -4.938 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.769 -10.018 -1.688 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.809 -11.072 -3.122 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.495 -9.432 -3.204 1.00 0.00 H new ATOM 764 N LEU A 50 -3.485 -10.690 -3.225 1.00 0.00 N ATOM 765 CA LEU A 50 -4.048 -11.714 -2.366 1.00 0.00 C ATOM 766 C LEU A 50 -5.376 -12.202 -2.929 1.00 0.00 C ATOM 767 O LEU A 50 -5.724 -13.375 -2.795 1.00 0.00 O ATOM 768 CB LEU A 50 -4.225 -11.151 -0.957 1.00 0.00 C ATOM 769 CG LEU A 50 -2.914 -10.892 -0.213 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.994 -9.596 0.575 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.574 -12.062 0.699 1.00 0.00 C ATOM 0 H LEU A 50 -3.634 -9.738 -2.890 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.370 -12.566 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.784 -10.218 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.829 -11.846 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.115 -10.793 -0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.052 -9.429 1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.183 -8.767 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.805 -9.661 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.638 -11.858 1.219 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.372 -12.199 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.468 -12.969 0.103 1.00 0.00 H new ATOM 783 N LYS A 51 -6.102 -11.301 -3.583 1.00 0.00 N ATOM 784 CA LYS A 51 -7.374 -11.656 -4.191 1.00 0.00 C ATOM 785 C LYS A 51 -7.151 -12.663 -5.317 1.00 0.00 C ATOM 786 O LYS A 51 -8.076 -13.358 -5.738 1.00 0.00 O ATOM 787 CB LYS A 51 -8.075 -10.409 -4.733 1.00 0.00 C ATOM 788 CG LYS A 51 -9.570 -10.591 -4.937 1.00 0.00 C ATOM 789 CD LYS A 51 -10.253 -9.272 -5.263 1.00 0.00 C ATOM 790 CE LYS A 51 -10.256 -8.334 -4.066 1.00 0.00 C ATOM 791 NZ LYS A 51 -11.608 -8.222 -3.451 1.00 0.00 N ATOM 0 H LYS A 51 -5.831 -10.325 -3.704 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.010 -12.108 -3.430 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.909 -9.581 -4.044 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.619 -10.130 -5.683 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.744 -11.301 -5.745 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.012 -11.018 -4.037 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -9.743 -8.794 -6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.278 -9.461 -5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.547 -8.694 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.916 -7.346 -4.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.567 -7.574 -2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.280 -7.854 -4.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.922 -9.160 -3.130 1.00 0.00 H new ATOM 805 N ALA A 52 -5.908 -12.736 -5.797 1.00 0.00 N ATOM 806 CA ALA A 52 -5.549 -13.653 -6.868 1.00 0.00 C ATOM 807 C ALA A 52 -4.071 -14.024 -6.795 1.00 0.00 C ATOM 808 O ALA A 52 -3.253 -13.509 -7.557 1.00 0.00 O ATOM 809 CB ALA A 52 -5.871 -13.034 -8.220 1.00 0.00 C ATOM 0 H ALA A 52 -5.134 -12.166 -5.456 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.135 -14.564 -6.748 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.598 -13.730 -9.013 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.938 -12.820 -8.277 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.308 -12.108 -8.340 1.00 0.00 H new