USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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=-0.064) USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= -1.64 (180deg=-4.59) USER MOD Single : A 18 LYS NZ :NH3+ -112:sc= -0.979 (180deg=-2.56!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.56) 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+ 140:sc= -2.52! (180deg=-3.92!) USER MOD Single : A 34 ASN : amide:sc= -1.59 K(o=-1.6,f=-0.26) USER MOD Single : A 35 ASN : amide:sc=-0.00345 K(o=-0.0035,f=-0.9) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 44 SER OG : rot -108:sc= 0.0964 USER MOD Single : A 46 LYS NZ :NH3+ 150:sc= -2.48 (180deg=-5.45!) USER MOD Single : A 47 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.279 10.158 5.673 1.00 0.00 N ATOM 84 CA ASN A 7 3.131 9.381 6.899 1.00 0.00 C ATOM 85 C ASN A 7 2.019 8.340 6.751 1.00 0.00 C ATOM 86 O ASN A 7 2.204 7.174 7.081 1.00 0.00 O ATOM 87 CB ASN A 7 2.830 10.308 8.081 1.00 0.00 C ATOM 88 CG ASN A 7 3.684 9.992 9.292 1.00 0.00 C ATOM 89 OD1 ASN A 7 3.536 8.948 9.922 1.00 0.00 O ATOM 90 ND2 ASN A 7 4.592 10.909 9.625 1.00 0.00 N ATOM 0 HA ASN A 7 4.069 8.859 7.088 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.998 11.342 7.781 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.777 10.221 8.349 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.198 10.757 10.431 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.681 11.762 9.073 1.00 0.00 H new ATOM 97 N SER A 8 0.877 8.788 6.243 1.00 0.00 N ATOM 98 CA SER A 8 -0.260 7.898 6.041 1.00 0.00 C ATOM 99 C SER A 8 0.013 6.944 4.885 1.00 0.00 C ATOM 100 O SER A 8 -0.452 5.804 4.882 1.00 0.00 O ATOM 101 CB SER A 8 -1.527 8.708 5.763 1.00 0.00 C ATOM 102 OG SER A 8 -2.688 7.919 5.959 1.00 0.00 O ATOM 0 H SER A 8 0.714 9.756 5.965 1.00 0.00 H new ATOM 0 HA SER A 8 -0.408 7.315 6.950 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.559 9.577 6.420 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.506 9.083 4.740 1.00 0.00 H new ATOM 0 HG SER A 8 -3.485 8.459 5.777 1.00 0.00 H new ATOM 108 N LEU A 9 0.776 7.420 3.906 1.00 0.00 N ATOM 109 CA LEU A 9 1.121 6.615 2.742 1.00 0.00 C ATOM 110 C LEU A 9 2.028 5.454 3.142 1.00 0.00 C ATOM 111 O LEU A 9 1.836 4.320 2.706 1.00 0.00 O ATOM 112 CB LEU A 9 1.831 7.481 1.698 1.00 0.00 C ATOM 113 CG LEU A 9 2.023 6.840 0.318 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.628 7.838 -0.644 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.896 5.599 0.405 1.00 0.00 C ATOM 0 H LEU A 9 1.167 8.362 3.897 1.00 0.00 H new ATOM 0 HA LEU A 9 0.201 6.214 2.317 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.265 8.404 1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.810 7.758 2.088 1.00 0.00 H new ATOM 0 HG LEU A 9 1.043 6.539 -0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.759 7.370 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.966 8.698 -0.740 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.596 8.166 -0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.014 5.167 -0.589 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.875 5.870 0.802 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.426 4.869 1.065 1.00 0.00 H new ATOM 127 N ALA A 10 3.029 5.760 3.962 1.00 0.00 N ATOM 128 CA ALA A 10 3.989 4.760 4.413 1.00 0.00 C ATOM 129 C ALA A 10 3.334 3.675 5.259 1.00 0.00 C ATOM 130 O ALA A 10 3.879 2.582 5.396 1.00 0.00 O ATOM 131 CB ALA A 10 5.110 5.428 5.193 1.00 0.00 C ATOM 0 H ALA A 10 3.196 6.697 4.329 1.00 0.00 H new ATOM 0 HA ALA A 10 4.399 4.277 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.822 4.673 5.526 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.619 6.149 4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.694 5.941 6.060 1.00 0.00 H new ATOM 137 N GLN A 11 2.170 3.974 5.826 1.00 0.00 N ATOM 138 CA GLN A 11 1.459 3.017 6.659 1.00 0.00 C ATOM 139 C GLN A 11 0.664 2.038 5.809 1.00 0.00 C ATOM 140 O GLN A 11 0.689 0.836 6.055 1.00 0.00 O ATOM 141 CB GLN A 11 0.540 3.749 7.635 1.00 0.00 C ATOM 142 CG GLN A 11 -0.411 2.820 8.356 1.00 0.00 C ATOM 143 CD GLN A 11 -1.408 3.555 9.217 1.00 0.00 C ATOM 144 OE1 GLN A 11 -1.049 4.471 9.957 1.00 0.00 O ATOM 145 NE2 GLN A 11 -2.673 3.158 9.132 1.00 0.00 N ATOM 0 H GLN A 11 1.700 4.873 5.722 1.00 0.00 H new ATOM 0 HA GLN A 11 2.193 2.447 7.228 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.146 4.281 8.368 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.035 4.499 7.092 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.946 2.216 7.623 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.162 2.133 8.978 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.927 2.394 8.505 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.390 3.617 9.693 1.00 0.00 H new ATOM 154 N ALA A 12 -0.035 2.548 4.805 1.00 0.00 N ATOM 155 CA ALA A 12 -0.816 1.687 3.927 1.00 0.00 C ATOM 156 C ALA A 12 0.048 0.542 3.420 1.00 0.00 C ATOM 157 O ALA A 12 -0.415 -0.586 3.268 1.00 0.00 O ATOM 158 CB ALA A 12 -1.361 2.486 2.761 1.00 0.00 C ATOM 0 H ALA A 12 -0.078 3.542 4.579 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.654 1.275 4.490 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.943 1.832 2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.999 3.287 3.135 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.534 2.915 2.196 1.00 0.00 H new ATOM 164 N LYS A 13 1.315 0.855 3.180 1.00 0.00 N ATOM 165 CA LYS A 13 2.283 -0.129 2.709 1.00 0.00 C ATOM 166 C LYS A 13 2.920 -0.845 3.890 1.00 0.00 C ATOM 167 O LYS A 13 2.888 -2.072 3.971 1.00 0.00 O ATOM 168 CB LYS A 13 3.361 0.537 1.853 1.00 0.00 C ATOM 169 CG LYS A 13 3.598 1.994 2.188 1.00 0.00 C ATOM 170 CD LYS A 13 4.962 2.467 1.706 1.00 0.00 C ATOM 171 CE LYS A 13 6.093 1.751 2.429 1.00 0.00 C ATOM 172 NZ LYS A 13 5.912 1.769 3.907 1.00 0.00 N ATOM 0 H LYS A 13 1.699 1.791 3.305 1.00 0.00 H new ATOM 0 HA LYS A 13 1.758 -0.859 2.093 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.296 -0.010 1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.078 0.457 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.819 2.604 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.523 2.137 3.266 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.049 2.295 0.633 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.051 3.542 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.148 0.719 2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.042 2.223 2.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.772 2.143 4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.102 2.375 4.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.736 0.802 4.247 1.00 0.00 H new ATOM 186 N GLU A 14 3.480 -0.069 4.822 1.00 0.00 N ATOM 187 CA GLU A 14 4.099 -0.638 6.013 1.00 0.00 C ATOM 188 C GLU A 14 3.138 -1.625 6.654 1.00 0.00 C ATOM 189 O GLU A 14 3.534 -2.670 7.172 1.00 0.00 O ATOM 190 CB GLU A 14 4.457 0.464 7.014 1.00 0.00 C ATOM 191 CG GLU A 14 5.842 1.056 6.802 1.00 0.00 C ATOM 192 CD GLU A 14 6.705 0.985 8.047 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.362 1.652 9.046 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.724 0.262 8.023 1.00 0.00 O ATOM 0 H GLU A 14 3.515 0.949 4.772 1.00 0.00 H new ATOM 0 HA GLU A 14 5.016 -1.151 5.725 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.716 1.261 6.944 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.395 0.059 8.024 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.339 0.526 5.990 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.744 2.096 6.491 1.00 0.00 H new ATOM 201 N ALA A 15 1.860 -1.277 6.593 1.00 0.00 N ATOM 202 CA ALA A 15 0.808 -2.121 7.144 1.00 0.00 C ATOM 203 C ALA A 15 0.403 -3.205 6.147 1.00 0.00 C ATOM 204 O ALA A 15 0.040 -4.316 6.536 1.00 0.00 O ATOM 205 CB ALA A 15 -0.397 -1.277 7.533 1.00 0.00 C ATOM 0 H ALA A 15 1.526 -0.413 6.166 1.00 0.00 H new ATOM 0 HA ALA A 15 1.194 -2.610 8.038 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.175 -1.921 7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.101 -0.543 8.283 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.780 -0.761 6.652 1.00 0.00 H new ATOM 211 N ALA A 16 0.471 -2.876 4.859 1.00 0.00 N ATOM 212 CA ALA A 16 0.114 -3.825 3.808 1.00 0.00 C ATOM 213 C ALA A 16 1.164 -4.921 3.673 1.00 0.00 C ATOM 214 O ALA A 16 0.861 -6.027 3.227 1.00 0.00 O ATOM 215 CB ALA A 16 -0.074 -3.107 2.479 1.00 0.00 C ATOM 0 H ALA A 16 0.769 -1.962 4.519 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.829 -4.293 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.340 -3.831 1.709 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.871 -2.369 2.574 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.853 -2.606 2.202 1.00 0.00 H new ATOM 221 N ILE A 17 2.398 -4.614 4.065 1.00 0.00 N ATOM 222 CA ILE A 17 3.478 -5.589 3.984 1.00 0.00 C ATOM 223 C ILE A 17 3.381 -6.581 5.133 1.00 0.00 C ATOM 224 O ILE A 17 3.697 -7.762 4.977 1.00 0.00 O ATOM 225 CB ILE A 17 4.868 -4.920 3.996 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.031 -4.030 5.228 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.078 -4.114 2.724 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.398 -3.392 5.331 1.00 0.00 C ATOM 0 H ILE A 17 2.672 -3.705 4.439 1.00 0.00 H new ATOM 0 HA ILE A 17 3.366 -6.112 3.034 1.00 0.00 H new ATOM 0 HB ILE A 17 5.625 -5.703 4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.273 -3.247 5.204 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.847 -4.624 6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.063 -3.648 2.747 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.009 -4.774 1.859 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.313 -3.341 2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.445 -2.774 6.228 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.159 -4.170 5.386 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.577 -2.771 4.453 1.00 0.00 H new ATOM 240 N LYS A 18 2.923 -6.100 6.284 1.00 0.00 N ATOM 241 CA LYS A 18 2.761 -6.951 7.455 1.00 0.00 C ATOM 242 C LYS A 18 1.808 -8.095 7.140 1.00 0.00 C ATOM 243 O LYS A 18 1.987 -9.217 7.615 1.00 0.00 O ATOM 244 CB LYS A 18 2.237 -6.131 8.637 1.00 0.00 C ATOM 245 CG LYS A 18 2.963 -6.410 9.942 1.00 0.00 C ATOM 246 CD LYS A 18 2.203 -5.852 11.134 1.00 0.00 C ATOM 247 CE LYS A 18 0.818 -6.468 11.251 1.00 0.00 C ATOM 248 NZ LYS A 18 -0.213 -5.659 10.542 1.00 0.00 N ATOM 0 H LYS A 18 2.658 -5.126 6.430 1.00 0.00 H new ATOM 0 HA LYS A 18 3.731 -7.368 7.725 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.327 -5.071 8.401 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.175 -6.339 8.770 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.094 -7.485 10.064 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.959 -5.970 9.906 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.766 -6.044 12.048 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.114 -4.770 11.036 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.834 -7.477 10.839 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.548 -6.557 12.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.859 -5.234 11.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.252 -4.906 9.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.752 -6.272 9.897 1.00 0.00 H new ATOM 262 N GLU A 19 0.805 -7.806 6.318 1.00 0.00 N ATOM 263 CA GLU A 19 -0.166 -8.814 5.918 1.00 0.00 C ATOM 264 C GLU A 19 0.496 -9.829 5.001 1.00 0.00 C ATOM 265 O GLU A 19 0.216 -11.025 5.074 1.00 0.00 O ATOM 266 CB GLU A 19 -1.357 -8.163 5.216 1.00 0.00 C ATOM 267 CG GLU A 19 -2.309 -7.457 6.170 1.00 0.00 C ATOM 268 CD GLU A 19 -3.678 -8.109 6.218 1.00 0.00 C ATOM 269 OE1 GLU A 19 -4.242 -8.387 5.139 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.186 -8.338 7.336 1.00 0.00 O ATOM 0 H GLU A 19 0.644 -6.882 5.917 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.532 -9.324 6.809 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.989 -7.444 4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.906 -8.927 4.665 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.877 -7.453 7.171 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.417 -6.416 5.865 1.00 0.00 H new ATOM 277 N LEU A 20 1.393 -9.342 4.151 1.00 0.00 N ATOM 278 CA LEU A 20 2.114 -10.209 3.235 1.00 0.00 C ATOM 279 C LEU A 20 2.965 -11.196 4.023 1.00 0.00 C ATOM 280 O LEU A 20 3.156 -12.341 3.612 1.00 0.00 O ATOM 281 CB LEU A 20 2.995 -9.381 2.300 1.00 0.00 C ATOM 282 CG LEU A 20 2.697 -9.565 0.813 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.933 -8.370 0.260 1.00 0.00 C ATOM 284 CD2 LEU A 20 3.978 -9.794 0.028 1.00 0.00 C ATOM 0 H LEU A 20 1.636 -8.354 4.079 1.00 0.00 H new ATOM 0 HA LEU A 20 1.394 -10.761 2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.879 -8.327 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.038 -9.639 2.482 1.00 0.00 H new ATOM 0 HG LEU A 20 2.069 -10.449 0.703 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.733 -8.525 -0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.990 -8.262 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.529 -7.466 0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.740 -9.922 -1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.638 -8.935 0.149 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.477 -10.690 0.399 1.00 0.00 H new ATOM 296 N LYS A 21 3.461 -10.741 5.170 1.00 0.00 N ATOM 297 CA LYS A 21 4.278 -11.576 6.037 1.00 0.00 C ATOM 298 C LYS A 21 3.386 -12.501 6.853 1.00 0.00 C ATOM 299 O LYS A 21 3.716 -13.666 7.077 1.00 0.00 O ATOM 300 CB LYS A 21 5.129 -10.710 6.967 1.00 0.00 C ATOM 301 CG LYS A 21 6.229 -11.483 7.679 1.00 0.00 C ATOM 302 CD LYS A 21 6.138 -11.323 9.189 1.00 0.00 C ATOM 303 CE LYS A 21 5.468 -12.525 9.837 1.00 0.00 C ATOM 304 NZ LYS A 21 5.210 -12.302 11.288 1.00 0.00 N ATOM 0 H LYS A 21 3.309 -9.795 5.519 1.00 0.00 H new ATOM 0 HA LYS A 21 4.945 -12.177 5.419 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.579 -9.903 6.388 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.482 -10.246 7.711 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.159 -12.539 7.420 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.202 -11.134 7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.138 -11.195 9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.576 -10.420 9.427 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.527 -12.734 9.329 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.100 -13.404 9.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.753 -13.144 11.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.111 -12.128 11.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.586 -11.478 11.407 1.00 0.00 H new ATOM 318 N GLN A 22 2.242 -11.974 7.281 1.00 0.00 N ATOM 319 CA GLN A 22 1.286 -12.753 8.057 1.00 0.00 C ATOM 320 C GLN A 22 0.607 -13.790 7.169 1.00 0.00 C ATOM 321 O GLN A 22 0.230 -14.868 7.628 1.00 0.00 O ATOM 322 CB GLN A 22 0.237 -11.836 8.690 1.00 0.00 C ATOM 323 CG GLN A 22 -0.705 -12.555 9.640 1.00 0.00 C ATOM 324 CD GLN A 22 -2.007 -11.807 9.850 1.00 0.00 C ATOM 325 OE1 GLN A 22 -2.086 -10.600 9.621 1.00 0.00 O ATOM 326 NE2 GLN A 22 -3.037 -12.521 10.286 1.00 0.00 N ATOM 0 H GLN A 22 1.956 -11.011 7.103 1.00 0.00 H new ATOM 0 HA GLN A 22 1.824 -13.268 8.853 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.744 -11.036 9.230 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.347 -11.366 7.899 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -0.921 -13.549 9.248 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.210 -12.692 10.601 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.927 -13.519 10.463 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.939 -12.071 10.444 1.00 0.00 H new ATOM 335 N TYR A 23 0.465 -13.455 5.889 1.00 0.00 N ATOM 336 CA TYR A 23 -0.156 -14.351 4.923 1.00 0.00 C ATOM 337 C TYR A 23 0.844 -15.388 4.437 1.00 0.00 C ATOM 338 O TYR A 23 0.523 -16.571 4.313 1.00 0.00 O ATOM 339 CB TYR A 23 -0.684 -13.559 3.726 1.00 0.00 C ATOM 340 CG TYR A 23 -2.129 -13.147 3.857 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.140 -14.097 3.882 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.480 -11.809 3.947 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.464 -13.723 3.994 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.800 -11.426 4.061 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.790 -12.386 4.083 1.00 0.00 C ATOM 346 OH TYR A 23 -6.108 -12.008 4.196 1.00 0.00 O ATOM 0 H TYR A 23 0.774 -12.565 5.498 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.986 -14.857 5.416 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.072 -12.667 3.595 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.568 -14.161 2.825 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.887 -15.145 3.813 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.708 -11.054 3.928 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.240 -14.473 4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.057 -10.380 4.133 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.165 -11.031 4.249 1.00 0.00 H new ATOM 356 N GLY A 24 2.059 -14.932 4.156 1.00 0.00 N ATOM 357 CA GLY A 24 3.093 -15.825 3.678 1.00 0.00 C ATOM 358 C GLY A 24 3.540 -15.499 2.264 1.00 0.00 C ATOM 359 O GLY A 24 4.513 -16.071 1.773 1.00 0.00 O ATOM 0 H GLY A 24 2.345 -13.958 4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.951 -15.772 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.726 -16.851 3.711 1.00 0.00 H new ATOM 363 N ILE A 25 2.833 -14.581 1.600 1.00 0.00 N ATOM 364 CA ILE A 25 3.186 -14.200 0.228 1.00 0.00 C ATOM 365 C ILE A 25 4.680 -13.879 0.117 1.00 0.00 C ATOM 366 O ILE A 25 5.384 -13.827 1.125 1.00 0.00 O ATOM 367 CB ILE A 25 2.376 -12.987 -0.302 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.121 -12.714 0.537 1.00 0.00 C ATOM 369 CG2 ILE A 25 1.987 -13.222 -1.753 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.252 -11.609 -0.031 1.00 0.00 C ATOM 0 H ILE A 25 2.023 -14.093 1.983 1.00 0.00 H new ATOM 0 HA ILE A 25 2.935 -15.064 -0.388 1.00 0.00 H new ATOM 0 HB ILE A 25 3.016 -12.108 -0.226 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.533 -13.629 0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.420 -12.447 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.419 -12.368 -2.120 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.887 -13.345 -2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.376 -14.122 -1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.619 -11.466 0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.825 -10.683 -0.077 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.076 -11.883 -1.034 1.00 0.00 H new ATOM 382 N GLY A 26 5.160 -13.671 -1.110 1.00 0.00 N ATOM 383 CA GLY A 26 6.566 -13.367 -1.313 1.00 0.00 C ATOM 384 C GLY A 26 6.897 -11.911 -1.049 1.00 0.00 C ATOM 385 O GLY A 26 6.049 -11.035 -1.215 1.00 0.00 O ATOM 0 H GLY A 26 4.601 -13.708 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.167 -13.996 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.843 -13.618 -2.337 1.00 0.00 H new ATOM 389 N ASP A 27 8.135 -11.653 -0.637 1.00 0.00 N ATOM 390 CA ASP A 27 8.579 -10.294 -0.349 1.00 0.00 C ATOM 391 C ASP A 27 8.487 -9.411 -1.588 1.00 0.00 C ATOM 392 O ASP A 27 8.370 -8.192 -1.479 1.00 0.00 O ATOM 393 CB ASP A 27 10.013 -10.303 0.182 1.00 0.00 C ATOM 394 CG ASP A 27 10.070 -10.391 1.695 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.937 -9.340 2.356 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.248 -11.511 2.218 1.00 0.00 O ATOM 0 H ASP A 27 8.848 -12.368 -0.495 1.00 0.00 H new ATOM 0 HA ASP A 27 7.919 -9.881 0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.551 -11.147 -0.249 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.524 -9.398 -0.146 1.00 0.00 H new ATOM 401 N TYR A 28 8.527 -10.030 -2.766 1.00 0.00 N ATOM 402 CA TYR A 28 8.430 -9.285 -4.020 1.00 0.00 C ATOM 403 C TYR A 28 7.305 -8.267 -3.945 1.00 0.00 C ATOM 404 O TYR A 28 7.460 -7.107 -4.322 1.00 0.00 O ATOM 405 CB TYR A 28 8.157 -10.235 -5.190 1.00 0.00 C ATOM 406 CG TYR A 28 8.855 -9.819 -6.463 1.00 0.00 C ATOM 407 CD1 TYR A 28 9.095 -8.478 -6.726 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.274 -10.757 -7.396 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.732 -8.081 -7.880 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.914 -10.368 -8.557 1.00 0.00 C ATOM 411 CZ TYR A 28 10.141 -9.028 -8.795 1.00 0.00 C ATOM 412 OH TYR A 28 10.777 -8.635 -9.949 1.00 0.00 O ATOM 0 H TYR A 28 8.625 -11.039 -2.879 1.00 0.00 H new ATOM 0 HA TYR A 28 9.379 -8.773 -4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.479 -11.240 -4.917 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.083 -10.282 -5.370 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.776 -7.732 -6.013 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.097 -11.806 -7.212 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.911 -7.033 -8.068 1.00 0.00 H new ATOM 0 HE2 TYR A 28 10.235 -11.109 -9.274 1.00 0.00 H new ATOM 0 HH TYR A 28 11.000 -9.425 -10.485 1.00 0.00 H new ATOM 422 N TYR A 29 6.165 -8.740 -3.475 1.00 0.00 N ATOM 423 CA TYR A 29 4.967 -7.918 -3.360 1.00 0.00 C ATOM 424 C TYR A 29 5.019 -6.956 -2.173 1.00 0.00 C ATOM 425 O TYR A 29 4.358 -5.922 -2.182 1.00 0.00 O ATOM 426 CB TYR A 29 3.738 -8.825 -3.333 1.00 0.00 C ATOM 427 CG TYR A 29 3.797 -9.854 -4.445 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.523 -9.597 -5.610 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.162 -11.083 -4.330 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.606 -10.535 -6.619 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.243 -12.026 -5.337 1.00 0.00 C ATOM 432 CZ TYR A 29 3.967 -11.749 -6.477 1.00 0.00 C ATOM 433 OH TYR A 29 4.050 -12.686 -7.481 1.00 0.00 O ATOM 0 H TYR A 29 6.040 -9.703 -3.162 1.00 0.00 H new ATOM 0 HA TYR A 29 4.904 -7.271 -4.235 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.675 -9.330 -2.369 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.835 -8.223 -3.437 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.028 -8.649 -5.723 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.595 -11.306 -3.438 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.169 -10.319 -7.515 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.741 -12.976 -5.231 1.00 0.00 H new ATOM 0 HH TYR A 29 3.546 -13.486 -7.224 1.00 0.00 H new ATOM 443 N ILE A 30 5.827 -7.254 -1.167 1.00 0.00 N ATOM 444 CA ILE A 30 5.953 -6.332 -0.048 1.00 0.00 C ATOM 445 C ILE A 30 6.794 -5.144 -0.513 1.00 0.00 C ATOM 446 O ILE A 30 6.593 -4.004 -0.091 1.00 0.00 O ATOM 447 CB ILE A 30 6.590 -6.980 1.212 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.106 -6.776 1.247 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.250 -8.457 1.316 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.498 -5.429 1.808 1.00 0.00 C ATOM 0 H ILE A 30 6.391 -8.102 -1.101 1.00 0.00 H new ATOM 0 HA ILE A 30 4.953 -6.019 0.252 1.00 0.00 H new ATOM 0 HB ILE A 30 6.161 -6.473 2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.561 -7.563 1.849 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.506 -6.875 0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.713 -8.875 2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.168 -8.578 1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.624 -8.979 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.584 -5.338 1.810 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.068 -4.639 1.192 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.125 -5.337 2.828 1.00 0.00 H new ATOM 462 N LYS A 31 7.734 -5.446 -1.408 1.00 0.00 N ATOM 463 CA LYS A 31 8.627 -4.446 -1.980 1.00 0.00 C ATOM 464 C LYS A 31 7.940 -3.685 -3.103 1.00 0.00 C ATOM 465 O LYS A 31 7.944 -2.454 -3.124 1.00 0.00 O ATOM 466 CB LYS A 31 9.882 -5.121 -2.526 1.00 0.00 C ATOM 467 CG LYS A 31 10.632 -5.954 -1.499 1.00 0.00 C ATOM 468 CD LYS A 31 11.228 -5.087 -0.402 1.00 0.00 C ATOM 469 CE LYS A 31 11.520 -5.897 0.851 1.00 0.00 C ATOM 470 NZ LYS A 31 11.610 -5.035 2.062 1.00 0.00 N ATOM 0 H LYS A 31 7.896 -6.391 -1.755 1.00 0.00 H new ATOM 0 HA LYS A 31 8.898 -3.743 -1.192 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.603 -5.760 -3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.552 -4.356 -2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.954 -6.685 -1.058 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.426 -6.513 -1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.148 -4.626 -0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.538 -4.278 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.736 -6.641 0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.456 -6.440 0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.150 -5.513 2.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.609 -4.861 2.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.134 -4.129 1.879 1.00 0.00 H new ATOM 484 N LEU A 32 7.344 -4.423 -4.041 1.00 0.00 N ATOM 485 CA LEU A 32 6.650 -3.809 -5.167 1.00 0.00 C ATOM 486 C LEU A 32 5.657 -2.746 -4.669 1.00 0.00 C ATOM 487 O LEU A 32 5.260 -1.851 -5.415 1.00 0.00 O ATOM 488 CB LEU A 32 5.977 -4.901 -6.036 1.00 0.00 C ATOM 489 CG LEU A 32 4.465 -5.025 -5.916 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.095 -5.033 -4.459 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.766 -3.895 -6.655 1.00 0.00 C ATOM 0 H LEU A 32 7.329 -5.443 -4.041 1.00 0.00 H new ATOM 0 HA LEU A 32 7.369 -3.292 -5.803 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.222 -4.706 -7.080 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.420 -5.863 -5.779 1.00 0.00 H new ATOM 0 HG LEU A 32 4.138 -5.957 -6.376 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.013 -5.121 -4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.575 -5.878 -3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.428 -4.105 -3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.687 -4.007 -6.554 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.073 -2.939 -6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.037 -3.928 -7.710 1.00 0.00 H new ATOM 503 N ILE A 33 5.283 -2.848 -3.388 1.00 0.00 N ATOM 504 CA ILE A 33 4.365 -1.907 -2.759 1.00 0.00 C ATOM 505 C ILE A 33 5.084 -0.594 -2.462 1.00 0.00 C ATOM 506 O ILE A 33 4.666 0.472 -2.914 1.00 0.00 O ATOM 507 CB ILE A 33 3.790 -2.512 -1.450 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.614 -3.433 -1.780 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.368 -1.434 -0.457 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.861 -3.938 -0.565 1.00 0.00 C ATOM 0 H ILE A 33 5.611 -3.586 -2.764 1.00 0.00 H new ATOM 0 HA ILE A 33 3.540 -1.709 -3.443 1.00 0.00 H new ATOM 0 HB ILE A 33 4.580 -3.091 -0.972 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.919 -2.899 -2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.984 -4.288 -2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.972 -1.904 0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.231 -0.821 -0.197 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.599 -0.806 -0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.044 -4.584 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.539 -4.502 0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.458 -3.092 -0.009 1.00 0.00 H new ATOM 522 N ASN A 34 6.166 -0.683 -1.697 1.00 0.00 N ATOM 523 CA ASN A 34 6.948 0.494 -1.333 1.00 0.00 C ATOM 524 C ASN A 34 7.368 1.293 -2.569 1.00 0.00 C ATOM 525 O ASN A 34 7.652 2.488 -2.477 1.00 0.00 O ATOM 526 CB ASN A 34 8.184 0.072 -0.534 1.00 0.00 C ATOM 527 CG ASN A 34 9.072 1.247 -0.163 1.00 0.00 C ATOM 528 OD1 ASN A 34 10.298 1.154 -0.222 1.00 0.00 O ATOM 529 ND2 ASN A 34 8.457 2.359 0.224 1.00 0.00 N ATOM 0 H ASN A 34 6.523 -1.559 -1.316 1.00 0.00 H new ATOM 0 HA ASN A 34 6.320 1.138 -0.717 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.867 -0.439 0.375 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.762 -0.645 -1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.004 3.179 0.487 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.438 2.393 0.258 1.00 0.00 H new ATOM 536 N ASN A 35 7.414 0.628 -3.721 1.00 0.00 N ATOM 537 CA ASN A 35 7.809 1.281 -4.965 1.00 0.00 C ATOM 538 C ASN A 35 6.751 2.275 -5.440 1.00 0.00 C ATOM 539 O ASN A 35 7.058 3.214 -6.173 1.00 0.00 O ATOM 540 CB ASN A 35 8.061 0.234 -6.052 1.00 0.00 C ATOM 541 CG ASN A 35 8.712 0.827 -7.286 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.459 1.802 -7.199 1.00 0.00 O ATOM 543 ND2 ASN A 35 8.434 0.241 -8.445 1.00 0.00 N ATOM 0 H ASN A 35 7.183 -0.361 -3.818 1.00 0.00 H new ATOM 0 HA ASN A 35 8.728 1.834 -4.771 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.698 -0.555 -5.652 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.115 -0.231 -6.331 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.845 0.597 -9.308 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.810 -0.565 -8.472 1.00 0.00 H new ATOM 550 N ALA A 36 5.506 2.063 -5.024 1.00 0.00 N ATOM 551 CA ALA A 36 4.410 2.943 -5.419 1.00 0.00 C ATOM 552 C ALA A 36 4.666 4.382 -4.995 1.00 0.00 C ATOM 553 O ALA A 36 5.411 4.645 -4.051 1.00 0.00 O ATOM 554 CB ALA A 36 3.096 2.447 -4.844 1.00 0.00 C ATOM 0 H ALA A 36 5.231 1.292 -4.415 1.00 0.00 H new ATOM 0 HA ALA A 36 4.348 2.924 -6.507 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.290 3.115 -5.149 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.893 1.442 -5.214 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.159 2.427 -3.756 1.00 0.00 H new ATOM 560 N LYS A 37 4.036 5.308 -5.707 1.00 0.00 N ATOM 561 CA LYS A 37 4.180 6.728 -5.424 1.00 0.00 C ATOM 562 C LYS A 37 3.035 7.221 -4.544 1.00 0.00 C ATOM 563 O LYS A 37 3.240 7.990 -3.612 1.00 0.00 O ATOM 564 CB LYS A 37 4.210 7.509 -6.731 1.00 0.00 C ATOM 565 CG LYS A 37 5.517 7.368 -7.496 1.00 0.00 C ATOM 566 CD LYS A 37 5.620 6.026 -8.191 1.00 0.00 C ATOM 567 CE LYS A 37 4.472 5.815 -9.166 1.00 0.00 C ATOM 568 NZ LYS A 37 4.897 5.045 -10.368 1.00 0.00 N ATOM 0 H LYS A 37 3.417 5.098 -6.490 1.00 0.00 H new ATOM 0 HA LYS A 37 5.115 6.886 -4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.390 7.172 -7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.035 8.564 -6.518 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.594 8.166 -8.234 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.355 7.487 -6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.568 5.963 -8.725 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.619 5.229 -7.448 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.662 5.286 -8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.077 6.782 -9.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.086 4.923 -11.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.652 5.562 -10.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.250 4.112 -10.075 1.00 0.00 H new ATOM 582 N THR A 38 1.829 6.752 -4.841 1.00 0.00 N ATOM 583 CA THR A 38 0.646 7.126 -4.075 1.00 0.00 C ATOM 584 C THR A 38 0.408 6.110 -2.963 1.00 0.00 C ATOM 585 O THR A 38 1.337 5.417 -2.548 1.00 0.00 O ATOM 586 CB THR A 38 -0.576 7.210 -4.994 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.007 5.916 -5.376 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.320 8.001 -6.260 1.00 0.00 C ATOM 0 H THR A 38 1.644 6.109 -5.611 1.00 0.00 H new ATOM 0 HA THR A 38 0.807 8.107 -3.627 1.00 0.00 H new ATOM 0 HB THR A 38 -1.340 7.724 -4.411 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.789 5.991 -5.961 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.226 8.021 -6.866 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.034 9.020 -6.001 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.484 7.531 -6.826 1.00 0.00 H new ATOM 596 N VAL A 39 -0.828 6.010 -2.479 1.00 0.00 N ATOM 597 CA VAL A 39 -1.135 5.059 -1.419 1.00 0.00 C ATOM 598 C VAL A 39 -2.373 4.219 -1.731 1.00 0.00 C ATOM 599 O VAL A 39 -2.412 3.027 -1.424 1.00 0.00 O ATOM 600 CB VAL A 39 -1.299 5.744 -0.054 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.723 6.200 0.177 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.869 4.787 1.034 1.00 0.00 C ATOM 0 H VAL A 39 -1.620 6.567 -2.799 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.276 4.391 -1.367 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.670 6.634 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.798 6.679 1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.008 6.910 -0.599 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.391 5.339 0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.983 5.267 2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.489 3.891 0.997 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.175 4.512 0.885 1.00 0.00 H new ATOM 612 N GLU A 40 -3.384 4.840 -2.330 1.00 0.00 N ATOM 613 CA GLU A 40 -4.620 4.135 -2.668 1.00 0.00 C ATOM 614 C GLU A 40 -4.325 2.802 -3.349 1.00 0.00 C ATOM 615 O GLU A 40 -4.892 1.771 -2.987 1.00 0.00 O ATOM 616 CB GLU A 40 -5.494 5.001 -3.566 1.00 0.00 C ATOM 617 CG GLU A 40 -6.543 5.795 -2.806 1.00 0.00 C ATOM 618 CD GLU A 40 -5.986 7.069 -2.200 1.00 0.00 C ATOM 619 OE1 GLU A 40 -4.752 7.171 -2.068 1.00 0.00 O ATOM 620 OE2 GLU A 40 -6.788 7.966 -1.861 1.00 0.00 O ATOM 0 H GLU A 40 -3.374 5.826 -2.591 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.155 3.931 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.859 5.691 -4.122 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.991 4.365 -4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.362 6.046 -3.480 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.961 5.173 -2.014 1.00 0.00 H new ATOM 627 N GLY A 41 -3.431 2.827 -4.329 1.00 0.00 N ATOM 628 CA GLY A 41 -3.073 1.611 -5.033 1.00 0.00 C ATOM 629 C GLY A 41 -2.137 0.737 -4.221 1.00 0.00 C ATOM 630 O GLY A 41 -2.088 -0.476 -4.410 1.00 0.00 O ATOM 0 H GLY A 41 -2.948 3.667 -4.649 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.977 1.050 -5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.599 1.867 -5.980 1.00 0.00 H new ATOM 634 N VAL A 42 -1.391 1.359 -3.315 1.00 0.00 N ATOM 635 CA VAL A 42 -0.447 0.641 -2.469 1.00 0.00 C ATOM 636 C VAL A 42 -1.138 -0.420 -1.617 1.00 0.00 C ATOM 637 O VAL A 42 -0.705 -1.572 -1.569 1.00 0.00 O ATOM 638 CB VAL A 42 0.305 1.604 -1.542 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.346 0.846 -0.750 1.00 0.00 C ATOM 640 CG2 VAL A 42 0.954 2.716 -2.343 1.00 0.00 C ATOM 0 H VAL A 42 -1.423 2.365 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 42 0.257 0.150 -3.141 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.407 2.054 -0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.877 1.535 -0.093 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.859 0.077 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.054 0.378 -1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.483 3.389 -1.668 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.660 2.288 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.187 3.272 -2.882 1.00 0.00 H new ATOM 650 N GLU A 43 -2.202 -0.022 -0.937 1.00 0.00 N ATOM 651 CA GLU A 43 -2.945 -0.943 -0.080 1.00 0.00 C ATOM 652 C GLU A 43 -3.649 -2.006 -0.912 1.00 0.00 C ATOM 653 O GLU A 43 -3.500 -3.203 -0.666 1.00 0.00 O ATOM 654 CB GLU A 43 -3.969 -0.186 0.774 1.00 0.00 C ATOM 655 CG GLU A 43 -4.501 1.074 0.114 1.00 0.00 C ATOM 656 CD GLU A 43 -5.731 1.623 0.809 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.465 0.830 1.433 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.961 2.849 0.729 1.00 0.00 O ATOM 0 H GLU A 43 -2.572 0.928 -0.959 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.231 -1.432 0.582 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.805 -0.849 0.997 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.510 0.079 1.726 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.721 1.835 0.111 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.742 0.860 -0.927 1.00 0.00 H new ATOM 665 N SER A 44 -4.408 -1.562 -1.905 1.00 0.00 N ATOM 666 CA SER A 44 -5.126 -2.473 -2.781 1.00 0.00 C ATOM 667 C SER A 44 -4.146 -3.316 -3.592 1.00 0.00 C ATOM 668 O SER A 44 -4.482 -4.405 -4.056 1.00 0.00 O ATOM 669 CB SER A 44 -6.046 -1.686 -3.713 1.00 0.00 C ATOM 670 OG SER A 44 -7.337 -2.270 -3.769 1.00 0.00 O ATOM 0 H SER A 44 -4.541 -0.574 -2.123 1.00 0.00 H new ATOM 0 HA SER A 44 -5.732 -3.142 -2.170 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.124 -0.655 -3.367 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.614 -1.654 -4.713 1.00 0.00 H new ATOM 0 HG SER A 44 -7.464 -2.699 -4.641 1.00 0.00 H new ATOM 676 N LEU A 45 -2.925 -2.805 -3.748 1.00 0.00 N ATOM 677 CA LEU A 45 -1.883 -3.509 -4.491 1.00 0.00 C ATOM 678 C LEU A 45 -1.688 -4.916 -3.933 1.00 0.00 C ATOM 679 O LEU A 45 -1.853 -5.905 -4.646 1.00 0.00 O ATOM 680 CB LEU A 45 -0.565 -2.725 -4.418 1.00 0.00 C ATOM 681 CG LEU A 45 -0.141 -1.971 -5.692 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.075 -2.624 -6.326 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.278 -1.835 -6.700 1.00 0.00 C ATOM 0 H LEU A 45 -2.634 -1.904 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.192 -3.589 -5.533 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.642 -2.003 -3.605 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.231 -3.421 -4.153 1.00 0.00 H new ATOM 0 HG LEU A 45 0.127 -0.960 -5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.356 -2.074 -7.224 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.904 -2.612 -5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.838 -3.655 -6.591 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.923 -1.296 -7.578 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.621 -2.826 -6.997 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.103 -1.286 -6.246 1.00 0.00 H new ATOM 694 N LYS A 46 -1.349 -4.996 -2.652 1.00 0.00 N ATOM 695 CA LYS A 46 -1.147 -6.282 -1.998 1.00 0.00 C ATOM 696 C LYS A 46 -2.482 -7.017 -1.862 1.00 0.00 C ATOM 697 O LYS A 46 -2.579 -8.211 -2.132 1.00 0.00 O ATOM 698 CB LYS A 46 -0.472 -6.082 -0.628 1.00 0.00 C ATOM 699 CG LYS A 46 -0.990 -6.988 0.483 1.00 0.00 C ATOM 700 CD LYS A 46 -2.245 -6.419 1.130 1.00 0.00 C ATOM 701 CE LYS A 46 -2.585 -7.138 2.422 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.935 -6.183 3.510 1.00 0.00 N ATOM 0 H LYS A 46 -1.209 -4.187 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.486 -6.896 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.600 -6.246 -0.740 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.605 -5.044 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.205 -7.976 0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.216 -7.116 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.101 -5.357 1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.082 -6.502 0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.421 -7.817 2.251 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.737 -7.748 2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.613 -6.630 4.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.075 -5.922 4.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.362 -5.329 3.098 1.00 0.00 H new ATOM 716 N ASN A 47 -3.512 -6.301 -1.448 1.00 0.00 N ATOM 717 CA ASN A 47 -4.828 -6.907 -1.287 1.00 0.00 C ATOM 718 C ASN A 47 -5.299 -7.515 -2.602 1.00 0.00 C ATOM 719 O ASN A 47 -6.038 -8.500 -2.614 1.00 0.00 O ATOM 720 CB ASN A 47 -5.839 -5.873 -0.790 1.00 0.00 C ATOM 721 CG ASN A 47 -7.195 -6.484 -0.498 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.297 -7.664 -0.160 1.00 0.00 O ATOM 723 ND2 ASN A 47 -8.246 -5.683 -0.626 1.00 0.00 N ATOM 0 H ASN A 47 -3.468 -5.308 -1.218 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.751 -7.701 -0.544 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.455 -5.399 0.113 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.951 -5.089 -1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -9.184 -6.039 -0.442 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -8.115 -4.712 -0.908 1.00 0.00 H new ATOM 730 N GLU A 48 -4.848 -6.933 -3.707 1.00 0.00 N ATOM 731 CA GLU A 48 -5.207 -7.433 -5.029 1.00 0.00 C ATOM 732 C GLU A 48 -4.386 -8.673 -5.350 1.00 0.00 C ATOM 733 O GLU A 48 -4.890 -9.639 -5.925 1.00 0.00 O ATOM 734 CB GLU A 48 -4.975 -6.359 -6.095 1.00 0.00 C ATOM 735 CG GLU A 48 -6.177 -5.456 -6.321 1.00 0.00 C ATOM 736 CD GLU A 48 -5.793 -4.113 -6.912 1.00 0.00 C ATOM 737 OE1 GLU A 48 -4.817 -4.063 -7.690 1.00 0.00 O ATOM 738 OE2 GLU A 48 -6.469 -3.112 -6.596 1.00 0.00 O ATOM 0 H GLU A 48 -4.235 -6.118 -3.714 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.266 -7.692 -5.028 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.121 -5.747 -5.803 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.713 -6.843 -7.036 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.881 -5.954 -6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.692 -5.298 -5.373 1.00 0.00 H new ATOM 745 N ILE A 49 -3.121 -8.647 -4.944 1.00 0.00 N ATOM 746 CA ILE A 49 -2.231 -9.779 -5.159 1.00 0.00 C ATOM 747 C ILE A 49 -2.750 -10.988 -4.396 1.00 0.00 C ATOM 748 O ILE A 49 -2.551 -12.135 -4.797 1.00 0.00 O ATOM 749 CB ILE A 49 -0.778 -9.462 -4.716 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.625 -9.508 -3.186 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.346 -8.105 -5.255 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.751 -9.902 -2.730 1.00 0.00 C ATOM 0 H ILE A 49 -2.691 -7.856 -4.465 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.213 -9.993 -6.228 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.129 -10.233 -5.132 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.868 -8.528 -2.775 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.349 -10.213 -2.778 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.675 -7.895 -4.937 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.392 -8.115 -6.344 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.012 -7.332 -4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.784 -9.913 -1.641 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.990 -10.895 -3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.479 -9.184 -3.108 1.00 0.00 H new ATOM 764 N LEU A 50 -3.418 -10.702 -3.286 1.00 0.00 N ATOM 765 CA LEU A 50 -3.984 -11.731 -2.437 1.00 0.00 C ATOM 766 C LEU A 50 -5.281 -12.258 -3.031 1.00 0.00 C ATOM 767 O LEU A 50 -5.610 -13.435 -2.881 1.00 0.00 O ATOM 768 CB LEU A 50 -4.213 -11.160 -1.038 1.00 0.00 C ATOM 769 CG LEU A 50 -2.930 -10.861 -0.264 1.00 0.00 C ATOM 770 CD1 LEU A 50 -3.069 -9.569 0.523 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.574 -12.022 0.653 1.00 0.00 C ATOM 0 H LEU A 50 -3.580 -9.752 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.289 -12.568 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.794 -10.242 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.814 -11.865 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.118 -10.735 -0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.145 -9.373 1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.268 -8.745 -0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.894 -9.660 1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.657 -11.790 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.384 -12.186 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.425 -12.923 0.058 1.00 0.00 H new ATOM 783 N LYS A 51 -6.003 -11.390 -3.736 1.00 0.00 N ATOM 784 CA LYS A 51 -7.246 -11.793 -4.379 1.00 0.00 C ATOM 785 C LYS A 51 -6.979 -12.973 -5.309 1.00 0.00 C ATOM 786 O LYS A 51 -7.861 -13.795 -5.564 1.00 0.00 O ATOM 787 CB LYS A 51 -7.844 -10.625 -5.167 1.00 0.00 C ATOM 788 CG LYS A 51 -9.356 -10.701 -5.311 1.00 0.00 C ATOM 789 CD LYS A 51 -9.948 -9.354 -5.692 1.00 0.00 C ATOM 790 CE LYS A 51 -10.201 -9.261 -7.188 1.00 0.00 C ATOM 791 NZ LYS A 51 -11.137 -8.157 -7.523 1.00 0.00 N ATOM 0 H LYS A 51 -5.750 -10.412 -3.874 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.962 -12.092 -3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.581 -9.690 -4.672 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.393 -10.598 -6.159 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.614 -11.440 -6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.795 -11.040 -4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.883 -9.201 -5.153 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.270 -8.557 -5.386 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.255 -9.106 -7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.610 -10.206 -7.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.284 -8.127 -8.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.048 -8.318 -7.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.735 -7.252 -7.204 1.00 0.00 H new ATOM 805 N ALA A 52 -5.743 -13.049 -5.799 1.00 0.00 N ATOM 806 CA ALA A 52 -5.329 -14.125 -6.688 1.00 0.00 C ATOM 807 C ALA A 52 -3.960 -14.659 -6.279 1.00 0.00 C ATOM 808 O ALA A 52 -3.064 -14.810 -7.111 1.00 0.00 O ATOM 809 CB ALA A 52 -5.307 -13.644 -8.130 1.00 0.00 C ATOM 0 H ALA A 52 -5.009 -12.372 -5.592 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.052 -14.937 -6.608 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.995 -14.461 -8.781 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.304 -13.311 -8.418 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.606 -12.815 -8.226 1.00 0.00 H new