USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 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=-0.00879 K(o=-0.0088,f=-1.3) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0585 X(o=-0.058,f=0) 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= -0.688 X(o=-0.69,f=-0.82) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -112:sc= -0.156 (180deg=-1.07) USER MOD Single : A 47 ASN : amide:sc= -0.0613 X(o=-0.061,f=-0.36) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 2.976 10.211 5.860 1.00 0.00 N ATOM 84 CA ASN A 7 2.803 9.408 7.065 1.00 0.00 C ATOM 85 C ASN A 7 1.696 8.375 6.869 1.00 0.00 C ATOM 86 O ASN A 7 1.874 7.201 7.174 1.00 0.00 O ATOM 87 CB ASN A 7 2.474 10.302 8.260 1.00 0.00 C ATOM 88 CG ASN A 7 3.654 11.169 8.677 1.00 0.00 C ATOM 89 OD1 ASN A 7 4.778 10.952 8.230 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.397 12.148 9.538 1.00 0.00 N ATOM 0 HA ASN A 7 3.739 8.885 7.262 1.00 0.00 H new ATOM 0 HB2 ASN A 7 1.627 10.941 8.010 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.167 9.681 9.102 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.150 12.758 9.856 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.447 12.289 9.881 1.00 0.00 H new ATOM 97 N SER A 8 0.562 8.828 6.347 1.00 0.00 N ATOM 98 CA SER A 8 -0.565 7.948 6.098 1.00 0.00 C ATOM 99 C SER A 8 -0.257 7.008 4.939 1.00 0.00 C ATOM 100 O SER A 8 -0.722 5.870 4.905 1.00 0.00 O ATOM 101 CB SER A 8 -1.825 8.761 5.794 1.00 0.00 C ATOM 102 OG SER A 8 -2.970 8.169 6.383 1.00 0.00 O ATOM 0 H SER A 8 0.402 9.802 6.089 1.00 0.00 H new ATOM 0 HA SER A 8 -0.742 7.355 6.995 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.704 9.778 6.168 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.963 8.833 4.715 1.00 0.00 H new ATOM 0 HG SER A 8 -3.761 8.709 6.175 1.00 0.00 H new ATOM 108 N LEU A 9 0.538 7.498 3.991 1.00 0.00 N ATOM 109 CA LEU A 9 0.919 6.707 2.828 1.00 0.00 C ATOM 110 C LEU A 9 1.830 5.555 3.238 1.00 0.00 C ATOM 111 O LEU A 9 1.658 4.421 2.789 1.00 0.00 O ATOM 112 CB LEU A 9 1.640 7.592 1.807 1.00 0.00 C ATOM 113 CG LEU A 9 1.865 6.964 0.426 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.416 7.997 -0.537 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.803 5.769 0.514 1.00 0.00 C ATOM 0 H LEU A 9 0.930 8.440 4.007 1.00 0.00 H new ATOM 0 HA LEU A 9 0.014 6.297 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.066 8.510 1.680 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.608 7.876 2.219 1.00 0.00 H new ATOM 0 HG LEU A 9 0.903 6.611 0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.571 7.538 -1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.708 8.820 -0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.366 8.376 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.944 5.344 -0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.766 6.091 0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.372 5.016 1.173 1.00 0.00 H new ATOM 127 N ALA A 10 2.807 5.862 4.085 1.00 0.00 N ATOM 128 CA ALA A 10 3.765 4.868 4.552 1.00 0.00 C ATOM 129 C ALA A 10 3.096 3.777 5.384 1.00 0.00 C ATOM 130 O ALA A 10 3.658 2.701 5.565 1.00 0.00 O ATOM 131 CB ALA A 10 4.865 5.541 5.358 1.00 0.00 C ATOM 0 H ALA A 10 2.956 6.797 4.464 1.00 0.00 H new ATOM 0 HA ALA A 10 4.199 4.391 3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.576 4.790 5.702 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.381 6.269 4.732 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.428 6.048 6.218 1.00 0.00 H new ATOM 137 N GLN A 11 1.899 4.057 5.887 1.00 0.00 N ATOM 138 CA GLN A 11 1.170 3.094 6.696 1.00 0.00 C ATOM 139 C GLN A 11 0.461 2.075 5.816 1.00 0.00 C ATOM 140 O GLN A 11 0.493 0.881 6.094 1.00 0.00 O ATOM 141 CB GLN A 11 0.169 3.810 7.598 1.00 0.00 C ATOM 142 CG GLN A 11 -0.795 2.862 8.274 1.00 0.00 C ATOM 143 CD GLN A 11 -1.861 3.576 9.064 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.422 4.581 8.624 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.162 3.064 10.260 1.00 0.00 N ATOM 0 H GLN A 11 1.415 4.944 5.747 1.00 0.00 H new ATOM 0 HA GLN A 11 1.885 2.561 7.323 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.710 4.373 8.358 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.394 4.532 7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.268 2.234 7.519 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.240 2.199 8.938 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.678 2.231 10.594 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.876 3.506 10.839 1.00 0.00 H new ATOM 154 N ALA A 12 -0.172 2.543 4.750 1.00 0.00 N ATOM 155 CA ALA A 12 -0.867 1.647 3.837 1.00 0.00 C ATOM 156 C ALA A 12 0.064 0.525 3.400 1.00 0.00 C ATOM 157 O ALA A 12 -0.347 -0.624 3.246 1.00 0.00 O ATOM 158 CB ALA A 12 -1.365 2.414 2.631 1.00 0.00 C ATOM 0 H ALA A 12 -0.219 3.530 4.497 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.724 1.213 4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.883 1.733 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.052 3.196 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.519 2.866 2.113 1.00 0.00 H new ATOM 164 N LYS A 13 1.329 0.882 3.219 1.00 0.00 N ATOM 165 CA LYS A 13 2.356 -0.071 2.816 1.00 0.00 C ATOM 166 C LYS A 13 2.958 -0.739 4.043 1.00 0.00 C ATOM 167 O LYS A 13 2.966 -1.964 4.153 1.00 0.00 O ATOM 168 CB LYS A 13 3.450 0.621 2.003 1.00 0.00 C ATOM 169 CG LYS A 13 3.599 2.096 2.310 1.00 0.00 C ATOM 170 CD LYS A 13 4.945 2.630 1.848 1.00 0.00 C ATOM 171 CE LYS A 13 6.096 1.979 2.599 1.00 0.00 C ATOM 172 NZ LYS A 13 6.837 2.960 3.440 1.00 0.00 N ATOM 0 H LYS A 13 1.671 1.834 3.346 1.00 0.00 H new ATOM 0 HA LYS A 13 1.892 -0.832 2.188 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.401 0.122 2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.232 0.500 0.942 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.799 2.653 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.491 2.258 3.383 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.060 2.451 0.779 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.978 3.709 1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.711 1.178 3.230 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.782 1.521 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.613 2.476 3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.227 3.711 2.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.189 3.378 4.138 1.00 0.00 H new ATOM 186 N GLU A 14 3.441 0.077 4.981 1.00 0.00 N ATOM 187 CA GLU A 14 4.017 -0.440 6.216 1.00 0.00 C ATOM 188 C GLU A 14 3.052 -1.440 6.838 1.00 0.00 C ATOM 189 O GLU A 14 3.454 -2.460 7.401 1.00 0.00 O ATOM 190 CB GLU A 14 4.296 0.708 7.192 1.00 0.00 C ATOM 191 CG GLU A 14 4.770 0.249 8.563 1.00 0.00 C ATOM 192 CD GLU A 14 3.974 0.871 9.694 1.00 0.00 C ATOM 193 OE1 GLU A 14 4.116 2.091 9.920 1.00 0.00 O ATOM 194 OE2 GLU A 14 3.208 0.138 10.354 1.00 0.00 O ATOM 0 H GLU A 14 3.443 1.094 4.907 1.00 0.00 H new ATOM 0 HA GLU A 14 4.961 -0.938 5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.050 1.365 6.759 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.388 1.299 7.311 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.694 -0.837 8.625 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.823 0.503 8.683 1.00 0.00 H new ATOM 201 N ALA A 15 1.768 -1.139 6.705 1.00 0.00 N ATOM 202 CA ALA A 15 0.721 -2.007 7.226 1.00 0.00 C ATOM 203 C ALA A 15 0.427 -3.139 6.246 1.00 0.00 C ATOM 204 O ALA A 15 0.057 -4.242 6.649 1.00 0.00 O ATOM 205 CB ALA A 15 -0.541 -1.206 7.510 1.00 0.00 C ATOM 0 H ALA A 15 1.426 -0.298 6.240 1.00 0.00 H new ATOM 0 HA ALA A 15 1.070 -2.445 8.161 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.313 -1.870 7.899 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.323 -0.432 8.246 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.892 -0.741 6.589 1.00 0.00 H new ATOM 211 N ALA A 16 0.601 -2.859 4.957 1.00 0.00 N ATOM 212 CA ALA A 16 0.361 -3.854 3.917 1.00 0.00 C ATOM 213 C ALA A 16 1.472 -4.897 3.891 1.00 0.00 C ATOM 214 O ALA A 16 1.257 -6.032 3.467 1.00 0.00 O ATOM 215 CB ALA A 16 0.232 -3.186 2.556 1.00 0.00 C ATOM 0 H ALA A 16 0.907 -1.951 4.608 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.576 -4.360 4.147 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.053 -3.945 1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.602 -2.485 2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.152 -2.650 2.325 1.00 0.00 H new ATOM 221 N ILE A 17 2.659 -4.512 4.355 1.00 0.00 N ATOM 222 CA ILE A 17 3.788 -5.431 4.386 1.00 0.00 C ATOM 223 C ILE A 17 3.610 -6.433 5.517 1.00 0.00 C ATOM 224 O ILE A 17 3.995 -7.597 5.398 1.00 0.00 O ATOM 225 CB ILE A 17 5.134 -4.689 4.547 1.00 0.00 C ATOM 226 CG1 ILE A 17 6.295 -5.685 4.586 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.129 -3.827 5.800 1.00 0.00 C ATOM 228 CD1 ILE A 17 7.656 -5.031 4.483 1.00 0.00 C ATOM 0 H ILE A 17 2.860 -3.578 4.711 1.00 0.00 H new ATOM 0 HA ILE A 17 3.813 -5.955 3.430 1.00 0.00 H new ATOM 0 HB ILE A 17 5.268 -4.036 3.685 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.244 -6.254 5.514 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.180 -6.397 3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.086 -3.314 5.893 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.328 -3.091 5.732 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.969 -4.457 6.675 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.431 -5.797 4.517 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.727 -4.485 3.542 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.792 -4.340 5.315 1.00 0.00 H new ATOM 240 N LYS A 18 3.003 -5.976 6.607 1.00 0.00 N ATOM 241 CA LYS A 18 2.749 -6.837 7.752 1.00 0.00 C ATOM 242 C LYS A 18 1.810 -7.969 7.354 1.00 0.00 C ATOM 243 O LYS A 18 1.919 -9.088 7.854 1.00 0.00 O ATOM 244 CB LYS A 18 2.150 -6.024 8.901 1.00 0.00 C ATOM 245 CG LYS A 18 2.967 -6.089 10.182 1.00 0.00 C ATOM 246 CD LYS A 18 2.125 -5.735 11.397 1.00 0.00 C ATOM 247 CE LYS A 18 2.578 -6.501 12.629 1.00 0.00 C ATOM 248 NZ LYS A 18 3.941 -6.092 13.068 1.00 0.00 N ATOM 0 H LYS A 18 2.679 -5.015 6.720 1.00 0.00 H new ATOM 0 HA LYS A 18 3.692 -7.267 8.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.059 -4.983 8.590 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.142 -6.385 9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.378 -7.091 10.302 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.812 -5.404 10.111 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.192 -4.664 11.588 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.078 -5.958 11.193 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.870 -6.334 13.441 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.571 -7.570 12.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.213 -6.638 13.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.621 -6.275 12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.942 -5.078 13.297 1.00 0.00 H new ATOM 262 N GLU A 19 0.899 -7.671 6.430 1.00 0.00 N ATOM 263 CA GLU A 19 -0.045 -8.669 5.946 1.00 0.00 C ATOM 264 C GLU A 19 0.685 -9.699 5.101 1.00 0.00 C ATOM 265 O GLU A 19 0.514 -10.902 5.285 1.00 0.00 O ATOM 266 CB GLU A 19 -1.159 -8.007 5.128 1.00 0.00 C ATOM 267 CG GLU A 19 -2.497 -7.968 5.849 1.00 0.00 C ATOM 268 CD GLU A 19 -2.681 -6.705 6.666 1.00 0.00 C ATOM 269 OE1 GLU A 19 -1.677 -6.193 7.203 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.831 -6.228 6.769 1.00 0.00 O ATOM 0 H GLU A 19 0.797 -6.750 6.004 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.499 -9.166 6.803 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.860 -6.989 4.878 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.277 -8.545 4.187 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.302 -8.044 5.118 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.578 -8.835 6.504 1.00 0.00 H new ATOM 277 N LEU A 20 1.517 -9.217 4.187 1.00 0.00 N ATOM 278 CA LEU A 20 2.290 -10.102 3.334 1.00 0.00 C ATOM 279 C LEU A 20 3.230 -10.955 4.181 1.00 0.00 C ATOM 280 O LEU A 20 3.652 -12.035 3.768 1.00 0.00 O ATOM 281 CB LEU A 20 3.083 -9.296 2.305 1.00 0.00 C ATOM 282 CG LEU A 20 2.757 -9.628 0.847 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.923 -8.524 0.213 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.029 -9.868 0.052 1.00 0.00 C ATOM 0 H LEU A 20 1.672 -8.223 4.020 1.00 0.00 H new ATOM 0 HA LEU A 20 1.604 -10.760 2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.897 -8.235 2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.147 -9.464 2.473 1.00 0.00 H new ATOM 0 HG LEU A 20 2.169 -10.546 0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.704 -8.783 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.989 -8.411 0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.478 -7.586 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.773 -10.102 -0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.649 -8.972 0.078 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.579 -10.702 0.488 1.00 0.00 H new ATOM 296 N LYS A 21 3.545 -10.459 5.377 1.00 0.00 N ATOM 297 CA LYS A 21 4.424 -11.169 6.295 1.00 0.00 C ATOM 298 C LYS A 21 3.644 -12.213 7.086 1.00 0.00 C ATOM 299 O LYS A 21 4.127 -13.324 7.307 1.00 0.00 O ATOM 300 CB LYS A 21 5.101 -10.186 7.252 1.00 0.00 C ATOM 301 CG LYS A 21 6.244 -10.800 8.045 1.00 0.00 C ATOM 302 CD LYS A 21 6.009 -10.695 9.545 1.00 0.00 C ATOM 303 CE LYS A 21 5.124 -11.823 10.053 1.00 0.00 C ATOM 304 NZ LYS A 21 3.790 -11.328 10.495 1.00 0.00 N ATOM 0 H LYS A 21 3.202 -9.566 5.730 1.00 0.00 H new ATOM 0 HA LYS A 21 5.191 -11.676 5.710 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.480 -9.338 6.681 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.356 -9.796 7.946 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.358 -11.848 7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.177 -10.298 7.787 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.966 -10.719 10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.545 -9.736 9.775 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.993 -12.564 9.265 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.618 -12.326 10.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.218 -12.128 10.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.913 -10.639 11.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.307 -10.871 9.695 1.00 0.00 H new ATOM 318 N GLN A 22 2.431 -11.856 7.510 1.00 0.00 N ATOM 319 CA GLN A 22 1.596 -12.781 8.270 1.00 0.00 C ATOM 320 C GLN A 22 0.888 -13.760 7.340 1.00 0.00 C ATOM 321 O GLN A 22 0.563 -14.881 7.732 1.00 0.00 O ATOM 322 CB GLN A 22 0.573 -12.018 9.116 1.00 0.00 C ATOM 323 CG GLN A 22 -0.369 -11.149 8.302 1.00 0.00 C ATOM 324 CD GLN A 22 -1.815 -11.284 8.743 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.433 -10.319 9.190 1.00 0.00 O ATOM 326 NE2 GLN A 22 -2.360 -12.489 8.619 1.00 0.00 N ATOM 0 H GLN A 22 2.010 -10.942 7.341 1.00 0.00 H new ATOM 0 HA GLN A 22 2.244 -13.348 8.939 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.014 -12.733 9.692 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.103 -11.391 9.832 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.062 -10.107 8.389 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.287 -11.419 7.249 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.810 -13.261 8.243 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.329 -12.642 8.900 1.00 0.00 H new ATOM 335 N TYR A 23 0.661 -13.333 6.100 1.00 0.00 N ATOM 336 CA TYR A 23 0.001 -14.176 5.108 1.00 0.00 C ATOM 337 C TYR A 23 0.967 -15.221 4.568 1.00 0.00 C ATOM 338 O TYR A 23 0.596 -16.375 4.355 1.00 0.00 O ATOM 339 CB TYR A 23 -0.524 -13.327 3.950 1.00 0.00 C ATOM 340 CG TYR A 23 -1.912 -12.782 4.175 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.987 -13.634 4.386 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.148 -11.415 4.170 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.259 -13.138 4.588 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.416 -10.911 4.372 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.470 -11.776 4.580 1.00 0.00 C ATOM 346 OH TYR A 23 -5.736 -11.276 4.780 1.00 0.00 O ATOM 0 H TYR A 23 0.924 -12.409 5.759 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.835 -14.678 5.595 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.160 -12.495 3.782 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.523 -13.929 3.041 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.826 -14.702 4.392 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.326 -10.734 4.005 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.085 -13.814 4.752 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.583 -9.844 4.367 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.710 -10.297 4.745 1.00 0.00 H new ATOM 356 N GLY A 24 2.205 -14.801 4.342 1.00 0.00 N ATOM 357 CA GLY A 24 3.208 -15.706 3.820 1.00 0.00 C ATOM 358 C GLY A 24 3.503 -15.466 2.349 1.00 0.00 C ATOM 359 O GLY A 24 4.365 -16.129 1.772 1.00 0.00 O ATOM 0 H GLY A 24 2.532 -13.850 4.511 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.128 -15.593 4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.871 -16.734 3.956 1.00 0.00 H new ATOM 363 N ILE A 25 2.788 -14.521 1.735 1.00 0.00 N ATOM 364 CA ILE A 25 2.996 -14.216 0.316 1.00 0.00 C ATOM 365 C ILE A 25 4.479 -13.990 0.020 1.00 0.00 C ATOM 366 O ILE A 25 5.306 -13.970 0.932 1.00 0.00 O ATOM 367 CB ILE A 25 2.199 -12.975 -0.165 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.005 -12.672 0.749 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.720 -13.185 -1.594 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.111 -11.565 0.223 1.00 0.00 C ATOM 0 H ILE A 25 2.068 -13.959 2.190 1.00 0.00 H new ATOM 0 HA ILE A 25 2.627 -15.085 -0.229 1.00 0.00 H new ATOM 0 HB ILE A 25 2.870 -12.117 -0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.413 -13.579 0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.374 -12.393 1.736 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.162 -12.309 -1.923 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.579 -13.334 -2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.075 -14.063 -1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.713 -11.402 0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.689 -10.646 0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.286 -11.850 -0.751 1.00 0.00 H new ATOM 382 N GLY A 26 4.811 -13.826 -1.258 1.00 0.00 N ATOM 383 CA GLY A 26 6.195 -13.612 -1.643 1.00 0.00 C ATOM 384 C GLY A 26 6.661 -12.187 -1.405 1.00 0.00 C ATOM 385 O GLY A 26 5.864 -11.250 -1.440 1.00 0.00 O ATOM 0 H GLY A 26 4.147 -13.837 -2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.833 -14.296 -1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.315 -13.857 -2.698 1.00 0.00 H new ATOM 389 N ASP A 27 7.960 -12.029 -1.165 1.00 0.00 N ATOM 390 CA ASP A 27 8.546 -10.713 -0.922 1.00 0.00 C ATOM 391 C ASP A 27 8.340 -9.793 -2.119 1.00 0.00 C ATOM 392 O ASP A 27 8.297 -8.573 -1.971 1.00 0.00 O ATOM 393 CB ASP A 27 10.040 -10.849 -0.616 1.00 0.00 C ATOM 394 CG ASP A 27 10.749 -11.770 -1.591 1.00 0.00 C ATOM 395 OD1 ASP A 27 11.216 -11.280 -2.639 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.835 -12.983 -1.303 1.00 0.00 O ATOM 0 H ASP A 27 8.629 -12.798 -1.133 1.00 0.00 H new ATOM 0 HA ASP A 27 8.043 -10.272 -0.062 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.506 -9.864 -0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.167 -11.230 0.397 1.00 0.00 H new ATOM 401 N TYR A 28 8.198 -10.385 -3.302 1.00 0.00 N ATOM 402 CA TYR A 28 7.976 -9.614 -4.524 1.00 0.00 C ATOM 403 C TYR A 28 6.947 -8.521 -4.290 1.00 0.00 C ATOM 404 O TYR A 28 7.120 -7.372 -4.698 1.00 0.00 O ATOM 405 CB TYR A 28 7.466 -10.529 -5.640 1.00 0.00 C ATOM 406 CG TYR A 28 8.019 -10.169 -6.997 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.293 -8.847 -7.316 1.00 0.00 C ATOM 408 CD2 TYR A 28 8.269 -11.142 -7.956 1.00 0.00 C ATOM 409 CE1 TYR A 28 8.799 -8.501 -8.546 1.00 0.00 C ATOM 410 CE2 TYR A 28 8.778 -10.803 -9.196 1.00 0.00 C ATOM 411 CZ TYR A 28 9.042 -9.480 -9.486 1.00 0.00 C ATOM 412 OH TYR A 28 9.548 -9.137 -10.719 1.00 0.00 O ATOM 0 H TYR A 28 8.233 -11.395 -3.441 1.00 0.00 H new ATOM 0 HA TYR A 28 8.926 -9.165 -4.813 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.732 -11.560 -5.407 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.378 -10.481 -5.673 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.105 -8.075 -6.584 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.063 -12.178 -7.730 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.006 -7.466 -8.775 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.968 -11.569 -9.933 1.00 0.00 H new ATOM 0 HH TYR A 28 9.662 -9.945 -11.262 1.00 0.00 H new ATOM 422 N TYR A 29 5.860 -8.920 -3.659 1.00 0.00 N ATOM 423 CA TYR A 29 4.743 -8.027 -3.379 1.00 0.00 C ATOM 424 C TYR A 29 4.985 -7.114 -2.177 1.00 0.00 C ATOM 425 O TYR A 29 4.391 -6.046 -2.079 1.00 0.00 O ATOM 426 CB TYR A 29 3.469 -8.848 -3.260 1.00 0.00 C ATOM 427 CG TYR A 29 3.328 -9.742 -4.467 1.00 0.00 C ATOM 428 CD1 TYR A 29 3.038 -9.205 -5.718 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.538 -11.110 -4.370 1.00 0.00 C ATOM 430 CE1 TYR A 29 2.945 -10.015 -6.834 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.454 -11.923 -5.483 1.00 0.00 C ATOM 432 CZ TYR A 29 3.154 -11.373 -6.711 1.00 0.00 C ATOM 433 OH TYR A 29 3.068 -12.182 -7.821 1.00 0.00 O ATOM 0 H TYR A 29 5.722 -9.873 -3.324 1.00 0.00 H new ATOM 0 HA TYR A 29 4.635 -7.336 -4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.495 -9.449 -2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.605 -8.188 -3.181 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.884 -8.141 -5.818 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.771 -11.546 -3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.710 -9.587 -7.797 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.623 -12.986 -5.392 1.00 0.00 H new ATOM 0 HH TYR A 29 3.243 -13.111 -7.563 1.00 0.00 H new ATOM 443 N ILE A 30 5.876 -7.488 -1.277 1.00 0.00 N ATOM 444 CA ILE A 30 6.169 -6.609 -0.160 1.00 0.00 C ATOM 445 C ILE A 30 6.956 -5.417 -0.702 1.00 0.00 C ATOM 446 O ILE A 30 6.847 -4.290 -0.211 1.00 0.00 O ATOM 447 CB ILE A 30 6.965 -7.311 0.972 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.474 -7.168 0.769 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.578 -8.776 1.101 1.00 0.00 C ATOM 450 CD1 ILE A 30 9.014 -5.856 1.287 1.00 0.00 C ATOM 0 H ILE A 30 6.395 -8.366 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 30 5.228 -6.293 0.290 1.00 0.00 H new ATOM 0 HB ILE A 30 6.702 -6.811 1.904 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.983 -7.989 1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.703 -7.256 -0.293 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.155 -9.236 1.903 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.515 -8.853 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.786 -9.291 0.163 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.089 -5.812 1.115 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.529 -5.031 0.765 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.814 -5.777 2.355 1.00 0.00 H new ATOM 462 N LYS A 31 7.742 -5.698 -1.741 1.00 0.00 N ATOM 463 CA LYS A 31 8.561 -4.695 -2.406 1.00 0.00 C ATOM 464 C LYS A 31 7.753 -3.926 -3.445 1.00 0.00 C ATOM 465 O LYS A 31 7.806 -2.696 -3.494 1.00 0.00 O ATOM 466 CB LYS A 31 9.748 -5.366 -3.090 1.00 0.00 C ATOM 467 CG LYS A 31 10.971 -5.505 -2.196 1.00 0.00 C ATOM 468 CD LYS A 31 11.137 -6.930 -1.695 1.00 0.00 C ATOM 469 CE LYS A 31 11.797 -6.965 -0.326 1.00 0.00 C ATOM 470 NZ LYS A 31 13.264 -7.199 -0.422 1.00 0.00 N ATOM 0 H LYS A 31 7.826 -6.631 -2.143 1.00 0.00 H new ATOM 0 HA LYS A 31 8.914 -3.994 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.446 -6.355 -3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.019 -4.790 -3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.862 -5.206 -2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.881 -4.828 -1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.162 -7.414 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.738 -7.499 -2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.613 -6.023 0.190 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.343 -7.752 0.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.676 -7.216 0.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.440 -8.110 -0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.702 -6.435 -0.975 1.00 0.00 H new ATOM 484 N LEU A 32 7.001 -4.652 -4.277 1.00 0.00 N ATOM 485 CA LEU A 32 6.185 -4.016 -5.309 1.00 0.00 C ATOM 486 C LEU A 32 5.319 -2.899 -4.703 1.00 0.00 C ATOM 487 O LEU A 32 4.838 -2.017 -5.413 1.00 0.00 O ATOM 488 CB LEU A 32 5.344 -5.076 -6.063 1.00 0.00 C ATOM 489 CG LEU A 32 3.867 -5.153 -5.702 1.00 0.00 C ATOM 490 CD1 LEU A 32 3.730 -5.146 -4.205 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.094 -4.003 -6.330 1.00 0.00 C ATOM 0 H LEU A 32 6.942 -5.670 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 32 6.840 -3.546 -6.043 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.424 -4.878 -7.132 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.790 -6.055 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 32 3.444 -6.077 -6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.675 -5.201 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.256 -6.004 -3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.159 -4.228 -3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.041 -4.080 -6.057 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.494 -3.056 -5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.192 -4.048 -7.415 1.00 0.00 H new ATOM 503 N ILE A 33 5.144 -2.944 -3.376 1.00 0.00 N ATOM 504 CA ILE A 33 4.364 -1.943 -2.660 1.00 0.00 C ATOM 505 C ILE A 33 5.211 -0.703 -2.379 1.00 0.00 C ATOM 506 O ILE A 33 4.855 0.408 -2.768 1.00 0.00 O ATOM 507 CB ILE A 33 3.836 -2.522 -1.323 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.653 -3.459 -1.602 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.454 -1.408 -0.350 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.755 -3.725 -0.411 1.00 0.00 C ATOM 0 H ILE A 33 5.538 -3.671 -2.779 1.00 0.00 H new ATOM 0 HA ILE A 33 3.518 -1.662 -3.287 1.00 0.00 H new ATOM 0 HB ILE A 33 4.630 -3.097 -0.847 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.051 -3.032 -2.404 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.040 -4.411 -1.966 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.087 -1.846 0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.329 -0.792 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.673 -0.790 -0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.949 -4.397 -0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.337 -4.185 0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.332 -2.785 -0.057 1.00 0.00 H new ATOM 522 N ASN A 34 6.331 -0.903 -1.692 1.00 0.00 N ATOM 523 CA ASN A 34 7.229 0.195 -1.347 1.00 0.00 C ATOM 524 C ASN A 34 7.601 1.030 -2.575 1.00 0.00 C ATOM 525 O ASN A 34 7.978 2.195 -2.451 1.00 0.00 O ATOM 526 CB ASN A 34 8.496 -0.354 -0.685 1.00 0.00 C ATOM 527 CG ASN A 34 8.677 0.157 0.731 1.00 0.00 C ATOM 528 OD1 ASN A 34 8.311 -0.514 1.696 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.242 1.351 0.861 1.00 0.00 N ATOM 0 H ASN A 34 6.640 -1.818 -1.362 1.00 0.00 H new ATOM 0 HA ASN A 34 6.704 0.847 -0.648 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.453 -1.443 -0.672 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.364 -0.076 -1.282 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.388 1.748 1.789 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.530 1.872 0.033 1.00 0.00 H new ATOM 536 N ASN A 35 7.500 0.428 -3.757 1.00 0.00 N ATOM 537 CA ASN A 35 7.836 1.120 -4.999 1.00 0.00 C ATOM 538 C ASN A 35 6.749 2.115 -5.407 1.00 0.00 C ATOM 539 O ASN A 35 7.007 3.040 -6.180 1.00 0.00 O ATOM 540 CB ASN A 35 8.061 0.106 -6.122 1.00 0.00 C ATOM 541 CG ASN A 35 9.533 -0.162 -6.373 1.00 0.00 C ATOM 542 OD1 ASN A 35 10.327 -0.258 -5.437 1.00 0.00 O ATOM 543 ND2 ASN A 35 9.905 -0.281 -7.642 1.00 0.00 N ATOM 0 H ASN A 35 7.189 -0.535 -3.881 1.00 0.00 H new ATOM 0 HA ASN A 35 8.754 1.682 -4.825 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.562 -0.829 -5.868 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.600 0.475 -7.038 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.883 -0.459 -7.872 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.213 -0.194 -8.387 1.00 0.00 H new ATOM 550 N ALA A 36 5.535 1.924 -4.896 1.00 0.00 N ATOM 551 CA ALA A 36 4.423 2.812 -5.227 1.00 0.00 C ATOM 552 C ALA A 36 4.727 4.255 -4.849 1.00 0.00 C ATOM 553 O ALA A 36 5.518 4.522 -3.945 1.00 0.00 O ATOM 554 CB ALA A 36 3.145 2.344 -4.549 1.00 0.00 C ATOM 0 H ALA A 36 5.297 1.167 -4.255 1.00 0.00 H new ATOM 0 HA ALA A 36 4.282 2.774 -6.307 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.328 3.018 -4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.903 1.335 -4.885 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.286 2.343 -3.468 1.00 0.00 H new ATOM 560 N LYS A 37 4.089 5.181 -5.556 1.00 0.00 N ATOM 561 CA LYS A 37 4.280 6.604 -5.312 1.00 0.00 C ATOM 562 C LYS A 37 3.143 7.167 -4.463 1.00 0.00 C ATOM 563 O LYS A 37 3.357 8.001 -3.591 1.00 0.00 O ATOM 564 CB LYS A 37 4.362 7.353 -6.641 1.00 0.00 C ATOM 565 CG LYS A 37 5.731 7.282 -7.294 1.00 0.00 C ATOM 566 CD LYS A 37 6.079 5.869 -7.720 1.00 0.00 C ATOM 567 CE LYS A 37 5.071 5.325 -8.719 1.00 0.00 C ATOM 568 NZ LYS A 37 5.723 4.501 -9.775 1.00 0.00 N ATOM 0 H LYS A 37 3.432 4.969 -6.307 1.00 0.00 H new ATOM 0 HA LYS A 37 5.214 6.738 -4.766 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.620 6.943 -7.326 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.101 8.398 -6.476 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.754 7.940 -8.163 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.485 7.648 -6.597 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.075 5.856 -8.163 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.111 5.221 -6.844 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.330 4.722 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.537 6.154 -9.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.001 4.149 -10.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.412 5.083 -10.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.211 3.695 -9.335 1.00 0.00 H new ATOM 582 N THR A 38 1.932 6.685 -4.721 1.00 0.00 N ATOM 583 CA THR A 38 0.755 7.123 -3.980 1.00 0.00 C ATOM 584 C THR A 38 0.456 6.135 -2.856 1.00 0.00 C ATOM 585 O THR A 38 1.368 5.483 -2.351 1.00 0.00 O ATOM 586 CB THR A 38 -0.446 7.248 -4.923 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.016 7.416 -6.263 1.00 0.00 O ATOM 588 CG2 THR A 38 -1.357 8.408 -4.583 1.00 0.00 C ATOM 0 H THR A 38 1.740 5.988 -5.441 1.00 0.00 H new ATOM 0 HA THR A 38 0.950 8.102 -3.542 1.00 0.00 H new ATOM 0 HB THR A 38 -1.006 6.321 -4.801 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.797 7.492 -6.850 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.186 8.439 -5.290 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.746 8.281 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.796 9.341 -4.642 1.00 0.00 H new ATOM 596 N VAL A 39 -0.812 6.010 -2.464 1.00 0.00 N ATOM 597 CA VAL A 39 -1.171 5.079 -1.404 1.00 0.00 C ATOM 598 C VAL A 39 -2.395 4.240 -1.759 1.00 0.00 C ATOM 599 O VAL A 39 -2.412 3.031 -1.524 1.00 0.00 O ATOM 600 CB VAL A 39 -1.392 5.785 -0.057 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.842 6.166 0.152 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.920 4.878 1.055 1.00 0.00 C ATOM 0 H VAL A 39 -1.593 6.534 -2.859 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.317 4.409 -1.301 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.817 6.711 -0.054 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.952 6.662 1.116 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.159 6.842 -0.642 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.460 5.269 0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.073 5.370 2.016 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.486 3.947 1.030 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.140 4.661 0.923 1.00 0.00 H new ATOM 612 N GLU A 40 -3.418 4.878 -2.319 1.00 0.00 N ATOM 613 CA GLU A 40 -4.639 4.169 -2.694 1.00 0.00 C ATOM 614 C GLU A 40 -4.309 2.900 -3.468 1.00 0.00 C ATOM 615 O GLU A 40 -4.986 1.881 -3.331 1.00 0.00 O ATOM 616 CB GLU A 40 -5.549 5.071 -3.520 1.00 0.00 C ATOM 617 CG GLU A 40 -6.690 5.688 -2.723 1.00 0.00 C ATOM 618 CD GLU A 40 -7.991 5.720 -3.491 1.00 0.00 C ATOM 619 OE1 GLU A 40 -8.374 4.670 -4.048 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.629 6.794 -3.536 1.00 0.00 O ATOM 0 H GLU A 40 -3.428 5.877 -2.522 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.163 3.889 -1.781 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.952 5.870 -3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.965 4.494 -4.345 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.831 5.122 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.418 6.704 -2.435 1.00 0.00 H new ATOM 627 N GLY A 41 -3.251 2.964 -4.266 1.00 0.00 N ATOM 628 CA GLY A 41 -2.835 1.807 -5.030 1.00 0.00 C ATOM 629 C GLY A 41 -1.968 0.882 -4.205 1.00 0.00 C ATOM 630 O GLY A 41 -2.062 -0.338 -4.316 1.00 0.00 O ATOM 0 H GLY A 41 -2.675 3.796 -4.397 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.714 1.267 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.285 2.131 -5.914 1.00 0.00 H new ATOM 634 N VAL A 42 -1.125 1.469 -3.361 1.00 0.00 N ATOM 635 CA VAL A 42 -0.235 0.698 -2.501 1.00 0.00 C ATOM 636 C VAL A 42 -0.978 -0.426 -1.781 1.00 0.00 C ATOM 637 O VAL A 42 -0.554 -1.581 -1.806 1.00 0.00 O ATOM 638 CB VAL A 42 0.438 1.590 -1.443 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.342 0.752 -0.565 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.229 2.710 -2.097 1.00 0.00 C ATOM 0 H VAL A 42 -1.040 2.480 -3.255 1.00 0.00 H new ATOM 0 HA VAL A 42 0.524 0.269 -3.156 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.340 2.043 -0.828 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.816 1.389 0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.753 -0.017 -0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.109 0.280 -1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.694 3.325 -1.327 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.002 2.284 -2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.559 3.326 -2.698 1.00 0.00 H new ATOM 650 N GLU A 43 -2.079 -0.075 -1.129 1.00 0.00 N ATOM 651 CA GLU A 43 -2.873 -1.053 -0.387 1.00 0.00 C ATOM 652 C GLU A 43 -3.557 -2.038 -1.328 1.00 0.00 C ATOM 653 O GLU A 43 -3.490 -3.250 -1.129 1.00 0.00 O ATOM 654 CB GLU A 43 -3.922 -0.345 0.472 1.00 0.00 C ATOM 655 CG GLU A 43 -4.497 0.900 -0.180 1.00 0.00 C ATOM 656 CD GLU A 43 -5.805 1.340 0.449 1.00 0.00 C ATOM 657 OE1 GLU A 43 -5.767 1.914 1.558 1.00 0.00 O ATOM 658 OE2 GLU A 43 -6.867 1.111 -0.167 1.00 0.00 O ATOM 0 H GLU A 43 -2.444 0.877 -1.097 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.195 -1.610 0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.733 -1.040 0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.474 -0.072 1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.772 1.711 -0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.655 0.709 -1.241 1.00 0.00 H new ATOM 665 N SER A 44 -4.216 -1.509 -2.351 1.00 0.00 N ATOM 666 CA SER A 44 -4.913 -2.340 -3.322 1.00 0.00 C ATOM 667 C SER A 44 -3.933 -3.232 -4.077 1.00 0.00 C ATOM 668 O SER A 44 -4.314 -4.268 -4.619 1.00 0.00 O ATOM 669 CB SER A 44 -5.692 -1.458 -4.301 1.00 0.00 C ATOM 670 OG SER A 44 -4.897 -1.102 -5.419 1.00 0.00 O ATOM 0 H SER A 44 -4.282 -0.507 -2.529 1.00 0.00 H new ATOM 0 HA SER A 44 -5.613 -2.982 -2.788 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.583 -1.986 -4.639 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.030 -0.556 -3.791 1.00 0.00 H new ATOM 0 HG SER A 44 -5.421 -0.540 -6.027 1.00 0.00 H new ATOM 676 N LEU A 45 -2.669 -2.819 -4.112 1.00 0.00 N ATOM 677 CA LEU A 45 -1.634 -3.580 -4.806 1.00 0.00 C ATOM 678 C LEU A 45 -1.464 -4.968 -4.194 1.00 0.00 C ATOM 679 O LEU A 45 -1.645 -5.978 -4.875 1.00 0.00 O ATOM 680 CB LEU A 45 -0.307 -2.817 -4.778 1.00 0.00 C ATOM 681 CG LEU A 45 -0.177 -1.657 -5.787 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.049 -1.846 -6.660 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.422 -1.509 -6.660 1.00 0.00 C ATOM 0 H LEU A 45 -2.337 -1.963 -3.668 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.946 -3.708 -5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.160 -2.418 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.501 -3.525 -4.961 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.070 -0.740 -5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.124 -1.018 -7.365 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.941 -1.872 -6.034 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.964 -2.784 -7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.283 -0.680 -7.354 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.584 -2.429 -7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.288 -1.312 -6.028 1.00 0.00 H new ATOM 694 N LYS A 46 -1.122 -5.020 -2.909 1.00 0.00 N ATOM 695 CA LYS A 46 -0.942 -6.297 -2.226 1.00 0.00 C ATOM 696 C LYS A 46 -2.291 -6.993 -2.042 1.00 0.00 C ATOM 697 O LYS A 46 -2.425 -8.187 -2.283 1.00 0.00 O ATOM 698 CB LYS A 46 -0.226 -6.090 -0.877 1.00 0.00 C ATOM 699 CG LYS A 46 -0.775 -6.915 0.285 1.00 0.00 C ATOM 700 CD LYS A 46 -1.995 -6.254 0.910 1.00 0.00 C ATOM 701 CE LYS A 46 -2.339 -6.865 2.257 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.873 -5.850 3.205 1.00 0.00 N ATOM 0 H LYS A 46 -0.965 -4.199 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.313 -6.942 -2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.830 -6.329 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.284 -5.034 -0.611 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.041 -7.911 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.000 -7.041 1.041 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.808 -5.187 1.032 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.847 -6.353 0.237 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.076 -7.657 2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.449 -7.328 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.191 -5.702 3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.027 -4.953 2.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.775 -6.185 3.600 1.00 0.00 H new ATOM 716 N ASN A 47 -3.295 -6.242 -1.623 1.00 0.00 N ATOM 717 CA ASN A 47 -4.624 -6.812 -1.424 1.00 0.00 C ATOM 718 C ASN A 47 -5.119 -7.459 -2.713 1.00 0.00 C ATOM 719 O ASN A 47 -5.896 -8.414 -2.684 1.00 0.00 O ATOM 720 CB ASN A 47 -5.608 -5.738 -0.952 1.00 0.00 C ATOM 721 CG ASN A 47 -6.155 -6.025 0.432 1.00 0.00 C ATOM 722 OD1 ASN A 47 -6.472 -7.168 0.763 1.00 0.00 O ATOM 723 ND2 ASN A 47 -6.272 -4.985 1.250 1.00 0.00 N ATOM 0 H ASN A 47 -3.221 -5.246 -1.415 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.559 -7.578 -0.651 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.110 -4.768 -0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -6.434 -5.670 -1.660 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.636 -5.117 2.194 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.997 -4.055 0.935 1.00 0.00 H new ATOM 730 N GLU A 48 -4.646 -6.944 -3.844 1.00 0.00 N ATOM 731 CA GLU A 48 -5.023 -7.487 -5.142 1.00 0.00 C ATOM 732 C GLU A 48 -4.251 -8.772 -5.404 1.00 0.00 C ATOM 733 O GLU A 48 -4.784 -9.730 -5.961 1.00 0.00 O ATOM 734 CB GLU A 48 -4.749 -6.474 -6.257 1.00 0.00 C ATOM 735 CG GLU A 48 -5.888 -5.490 -6.477 1.00 0.00 C ATOM 736 CD GLU A 48 -6.649 -5.757 -7.762 1.00 0.00 C ATOM 737 OE1 GLU A 48 -6.011 -6.158 -8.758 1.00 0.00 O ATOM 738 OE2 GLU A 48 -7.879 -5.565 -7.769 1.00 0.00 O ATOM 0 H GLU A 48 -4.003 -6.154 -3.887 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.092 -7.702 -5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.842 -5.919 -6.018 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.559 -7.011 -7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.577 -5.542 -5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.488 -4.476 -6.500 1.00 0.00 H new ATOM 745 N ILE A 49 -2.995 -8.789 -4.970 1.00 0.00 N ATOM 746 CA ILE A 49 -2.150 -9.964 -5.129 1.00 0.00 C ATOM 747 C ILE A 49 -2.726 -11.121 -4.320 1.00 0.00 C ATOM 748 O ILE A 49 -2.543 -12.292 -4.656 1.00 0.00 O ATOM 749 CB ILE A 49 -0.686 -9.685 -4.694 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.546 -9.610 -3.165 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.184 -8.398 -5.335 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.659 -10.331 -2.629 1.00 0.00 C ATOM 0 H ILE A 49 -2.541 -8.002 -4.506 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.133 -10.226 -6.187 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.075 -10.520 -5.037 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.494 -8.563 -2.865 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.442 -10.029 -2.707 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.844 -8.213 -5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.222 -8.493 -6.420 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.814 -7.566 -5.022 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.689 -10.233 -1.544 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.601 -11.386 -2.896 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.563 -9.898 -3.058 1.00 0.00 H new ATOM 764 N LEU A 50 -3.425 -10.763 -3.249 1.00 0.00 N ATOM 765 CA LEU A 50 -4.049 -11.731 -2.366 1.00 0.00 C ATOM 766 C LEU A 50 -5.363 -12.224 -2.956 1.00 0.00 C ATOM 767 O LEU A 50 -5.722 -13.392 -2.806 1.00 0.00 O ATOM 768 CB LEU A 50 -4.276 -11.092 -0.997 1.00 0.00 C ATOM 769 CG LEU A 50 -2.995 -10.838 -0.204 1.00 0.00 C ATOM 770 CD1 LEU A 50 -3.055 -9.487 0.490 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.758 -11.955 0.801 1.00 0.00 C ATOM 0 H LEU A 50 -3.573 -9.793 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.391 -12.592 -2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.800 -10.146 -1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.931 -11.737 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.156 -10.824 -0.899 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.134 -9.324 1.050 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.171 -8.700 -0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.903 -9.467 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.841 -11.756 1.356 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.598 -12.005 1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.665 -12.905 0.274 1.00 0.00 H new ATOM 783 N LYS A 51 -6.066 -11.334 -3.650 1.00 0.00 N ATOM 784 CA LYS A 51 -7.325 -11.697 -4.284 1.00 0.00 C ATOM 785 C LYS A 51 -7.095 -12.825 -5.287 1.00 0.00 C ATOM 786 O LYS A 51 -8.018 -13.560 -5.638 1.00 0.00 O ATOM 787 CB LYS A 51 -7.941 -10.482 -4.983 1.00 0.00 C ATOM 788 CG LYS A 51 -9.278 -10.058 -4.399 1.00 0.00 C ATOM 789 CD LYS A 51 -10.369 -11.069 -4.711 1.00 0.00 C ATOM 790 CE LYS A 51 -11.686 -10.384 -5.039 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.858 -11.234 -4.691 1.00 0.00 N ATOM 0 H LYS A 51 -5.786 -10.363 -3.786 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.019 -12.041 -3.517 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.245 -9.646 -4.920 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.072 -10.709 -6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.185 -9.944 -3.319 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.558 -9.084 -4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.061 -11.690 -5.552 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.506 -11.733 -3.858 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.749 -9.440 -4.497 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.715 -10.144 -6.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.736 -10.730 -4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.813 -12.124 -5.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.845 -11.442 -3.672 1.00 0.00 H new ATOM 805 N ALA A 52 -5.847 -12.955 -5.737 1.00 0.00 N ATOM 806 CA ALA A 52 -5.475 -13.988 -6.691 1.00 0.00 C ATOM 807 C ALA A 52 -4.050 -14.473 -6.434 1.00 0.00 C ATOM 808 O ALA A 52 -3.188 -14.388 -7.308 1.00 0.00 O ATOM 809 CB ALA A 52 -5.609 -13.464 -8.113 1.00 0.00 C ATOM 0 H ALA A 52 -5.076 -12.352 -5.451 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.151 -14.834 -6.564 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.328 -14.247 -8.817 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.642 -13.166 -8.295 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.954 -12.603 -8.247 1.00 0.00 H new