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 Set 1.1: A 13 LYS NZ :NH3+ 177:sc=-0.00137 (180deg=-0.156) USER MOD Set 1.2: A 34 ASN : amide:sc= -1.03 K(o=-1,f=-8!) USER MOD Single : A 7 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.054) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 144:sc= -0.287 (180deg=-1.25!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,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+ -164:sc= -2.48! (180deg=-3.46!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0.076) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0182 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 151:sc= -0.948 (180deg=-3.24!) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.598 9.955 5.687 1.00 0.00 N ATOM 84 CA ASN A 7 3.377 9.213 6.924 1.00 0.00 C ATOM 85 C ASN A 7 2.169 8.293 6.788 1.00 0.00 C ATOM 86 O ASN A 7 2.235 7.111 7.128 1.00 0.00 O ATOM 87 CB ASN A 7 3.176 10.173 8.096 1.00 0.00 C ATOM 88 CG ASN A 7 4.188 9.953 9.206 1.00 0.00 C ATOM 89 OD1 ASN A 7 3.826 9.861 10.377 1.00 0.00 O ATOM 90 ND2 ASN A 7 5.459 9.853 8.839 1.00 0.00 N ATOM 0 HA ASN A 7 4.260 8.604 7.118 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.251 11.200 7.738 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.170 10.048 8.496 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.181 9.693 9.541 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.714 9.936 7.855 1.00 0.00 H new ATOM 97 N SER A 8 1.069 8.837 6.279 1.00 0.00 N ATOM 98 CA SER A 8 -0.148 8.062 6.086 1.00 0.00 C ATOM 99 C SER A 8 0.024 7.093 4.924 1.00 0.00 C ATOM 100 O SER A 8 -0.529 5.993 4.926 1.00 0.00 O ATOM 101 CB SER A 8 -1.337 8.989 5.824 1.00 0.00 C ATOM 102 OG SER A 8 -2.565 8.290 5.940 1.00 0.00 O ATOM 0 H SER A 8 0.997 9.813 5.993 1.00 0.00 H new ATOM 0 HA SER A 8 -0.343 7.493 6.995 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.319 9.818 6.532 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.253 9.420 4.826 1.00 0.00 H new ATOM 0 HG SER A 8 -3.309 8.905 5.770 1.00 0.00 H new ATOM 108 N LEU A 9 0.807 7.512 3.936 1.00 0.00 N ATOM 109 CA LEU A 9 1.074 6.691 2.763 1.00 0.00 C ATOM 110 C LEU A 9 1.938 5.490 3.138 1.00 0.00 C ATOM 111 O LEU A 9 1.680 4.363 2.713 1.00 0.00 O ATOM 112 CB LEU A 9 1.787 7.530 1.697 1.00 0.00 C ATOM 113 CG LEU A 9 1.928 6.873 0.322 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.416 7.886 -0.697 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.873 5.684 0.383 1.00 0.00 C ATOM 0 H LEU A 9 1.270 8.421 3.926 1.00 0.00 H new ATOM 0 HA LEU A 9 0.126 6.328 2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.246 8.469 1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.782 7.781 2.064 1.00 0.00 H new ATOM 0 HG LEU A 9 0.947 6.510 0.014 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.512 7.405 -1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.701 8.706 -0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.386 8.275 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.956 5.234 -0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.856 6.018 0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.485 4.946 1.085 1.00 0.00 H new ATOM 127 N ALA A 10 2.976 5.749 3.928 1.00 0.00 N ATOM 128 CA ALA A 10 3.901 4.708 4.361 1.00 0.00 C ATOM 129 C ALA A 10 3.219 3.660 5.234 1.00 0.00 C ATOM 130 O ALA A 10 3.733 2.555 5.395 1.00 0.00 O ATOM 131 CB ALA A 10 5.074 5.328 5.105 1.00 0.00 C ATOM 0 H ALA A 10 3.198 6.679 4.283 1.00 0.00 H new ATOM 0 HA ALA A 10 4.264 4.200 3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.759 4.542 5.424 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.598 6.020 4.446 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.707 5.866 5.979 1.00 0.00 H new ATOM 137 N GLN A 11 2.065 4.004 5.795 1.00 0.00 N ATOM 138 CA GLN A 11 1.328 3.085 6.647 1.00 0.00 C ATOM 139 C GLN A 11 0.532 2.096 5.810 1.00 0.00 C ATOM 140 O GLN A 11 0.482 0.911 6.122 1.00 0.00 O ATOM 141 CB GLN A 11 0.402 3.857 7.583 1.00 0.00 C ATOM 142 CG GLN A 11 -0.575 2.965 8.315 1.00 0.00 C ATOM 143 CD GLN A 11 -1.583 3.743 9.139 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.102 4.769 8.698 1.00 0.00 O ATOM 145 NE2 GLN A 11 -1.862 3.256 10.337 1.00 0.00 N ATOM 0 H GLN A 11 1.621 4.914 5.673 1.00 0.00 H new ATOM 0 HA GLN A 11 2.044 2.525 7.248 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.003 4.403 8.311 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.152 4.598 7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.105 2.346 7.592 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.023 2.290 8.969 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.406 2.402 10.659 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.533 3.734 10.938 1.00 0.00 H new ATOM 154 N ALA A 12 -0.083 2.582 4.743 1.00 0.00 N ATOM 155 CA ALA A 12 -0.858 1.715 3.869 1.00 0.00 C ATOM 156 C ALA A 12 -0.017 0.524 3.441 1.00 0.00 C ATOM 157 O ALA A 12 -0.507 -0.599 3.341 1.00 0.00 O ATOM 158 CB ALA A 12 -1.336 2.487 2.658 1.00 0.00 C ATOM 0 H ALA A 12 -0.062 3.563 4.463 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.729 1.351 4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.915 1.828 2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.961 3.319 2.981 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.476 2.871 2.109 1.00 0.00 H new ATOM 164 N LYS A 13 1.266 0.785 3.211 1.00 0.00 N ATOM 165 CA LYS A 13 2.204 -0.257 2.815 1.00 0.00 C ATOM 166 C LYS A 13 2.792 -0.926 4.047 1.00 0.00 C ATOM 167 O LYS A 13 2.745 -2.144 4.178 1.00 0.00 O ATOM 168 CB LYS A 13 3.322 0.309 1.944 1.00 0.00 C ATOM 169 CG LYS A 13 3.667 1.752 2.242 1.00 0.00 C ATOM 170 CD LYS A 13 5.078 2.082 1.786 1.00 0.00 C ATOM 171 CE LYS A 13 5.188 3.514 1.287 1.00 0.00 C ATOM 172 NZ LYS A 13 6.347 4.225 1.894 1.00 0.00 N ATOM 0 H LYS A 13 1.680 1.714 3.293 1.00 0.00 H new ATOM 0 HA LYS A 13 1.659 -0.997 2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.215 -0.302 2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.030 0.225 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.956 2.410 1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.574 1.938 3.312 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.772 1.930 2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.373 1.396 0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.290 3.514 0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.269 4.052 1.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.418 5.181 1.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.213 4.292 2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.221 3.699 1.693 1.00 0.00 H new ATOM 186 N GLU A 14 3.322 -0.119 4.968 1.00 0.00 N ATOM 187 CA GLU A 14 3.883 -0.651 6.204 1.00 0.00 C ATOM 188 C GLU A 14 2.869 -1.592 6.833 1.00 0.00 C ATOM 189 O GLU A 14 3.216 -2.635 7.390 1.00 0.00 O ATOM 190 CB GLU A 14 4.222 0.484 7.175 1.00 0.00 C ATOM 191 CG GLU A 14 5.632 1.029 7.004 1.00 0.00 C ATOM 192 CD GLU A 14 6.340 1.239 8.328 1.00 0.00 C ATOM 193 OE1 GLU A 14 6.041 0.493 9.285 1.00 0.00 O ATOM 194 OE2 GLU A 14 7.194 2.147 8.407 1.00 0.00 O ATOM 0 H GLU A 14 3.373 0.896 4.880 1.00 0.00 H new ATOM 0 HA GLU A 14 4.804 -1.190 5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.508 1.296 7.036 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.101 0.125 8.197 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.212 0.339 6.391 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.589 1.975 6.465 1.00 0.00 H new ATOM 201 N ALA A 15 1.603 -1.214 6.703 1.00 0.00 N ATOM 202 CA ALA A 15 0.502 -2.013 7.221 1.00 0.00 C ATOM 203 C ALA A 15 0.178 -3.157 6.261 1.00 0.00 C ATOM 204 O ALA A 15 0.048 -4.311 6.674 1.00 0.00 O ATOM 205 CB ALA A 15 -0.725 -1.141 7.448 1.00 0.00 C ATOM 0 H ALA A 15 1.313 -0.353 6.240 1.00 0.00 H new ATOM 0 HA ALA A 15 0.802 -2.441 8.178 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.540 -1.753 7.835 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.486 -0.357 8.167 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.029 -0.688 6.504 1.00 0.00 H new ATOM 211 N ALA A 16 0.065 -2.830 4.974 1.00 0.00 N ATOM 212 CA ALA A 16 -0.226 -3.827 3.948 1.00 0.00 C ATOM 213 C ALA A 16 0.864 -4.893 3.905 1.00 0.00 C ATOM 214 O ALA A 16 0.625 -6.028 3.491 1.00 0.00 O ATOM 215 CB ALA A 16 -0.372 -3.165 2.584 1.00 0.00 C ATOM 0 H ALA A 16 0.171 -1.880 4.618 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.169 -4.310 4.203 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.589 -3.924 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.188 -2.443 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.556 -2.654 2.326 1.00 0.00 H new ATOM 221 N ILE A 17 2.061 -4.517 4.342 1.00 0.00 N ATOM 222 CA ILE A 17 3.196 -5.428 4.364 1.00 0.00 C ATOM 223 C ILE A 17 3.024 -6.452 5.480 1.00 0.00 C ATOM 224 O ILE A 17 3.384 -7.619 5.330 1.00 0.00 O ATOM 225 CB ILE A 17 4.525 -4.646 4.540 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.304 -4.615 3.220 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.386 -5.236 5.652 1.00 0.00 C ATOM 228 CD1 ILE A 17 5.487 -3.220 2.662 1.00 0.00 C ATOM 0 H ILE A 17 2.269 -3.580 4.688 1.00 0.00 H new ATOM 0 HA ILE A 17 3.238 -5.954 3.410 1.00 0.00 H new ATOM 0 HB ILE A 17 4.271 -3.626 4.828 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.283 -5.068 3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.782 -5.227 2.484 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.307 -4.660 5.743 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.839 -5.198 6.594 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.628 -6.272 5.414 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.046 -3.272 1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.511 -2.772 2.476 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.036 -2.610 3.380 1.00 0.00 H new ATOM 240 N LYS A 18 2.459 -6.003 6.595 1.00 0.00 N ATOM 241 CA LYS A 18 2.221 -6.874 7.739 1.00 0.00 C ATOM 242 C LYS A 18 1.375 -8.072 7.326 1.00 0.00 C ATOM 243 O LYS A 18 1.562 -9.181 7.828 1.00 0.00 O ATOM 244 CB LYS A 18 1.525 -6.091 8.854 1.00 0.00 C ATOM 245 CG LYS A 18 2.389 -5.898 10.090 1.00 0.00 C ATOM 246 CD LYS A 18 2.178 -4.526 10.709 1.00 0.00 C ATOM 247 CE LYS A 18 3.109 -4.298 11.890 1.00 0.00 C ATOM 248 NZ LYS A 18 3.597 -2.893 11.949 1.00 0.00 N ATOM 0 H LYS A 18 2.157 -5.038 6.731 1.00 0.00 H new ATOM 0 HA LYS A 18 3.179 -7.240 8.109 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.229 -5.114 8.471 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.611 -6.613 9.137 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.154 -6.669 10.824 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.439 -6.021 9.824 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.348 -3.756 9.956 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.143 -4.429 11.036 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.587 -4.540 12.816 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.960 -4.975 11.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.228 -2.779 12.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.117 -2.669 11.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.787 -2.248 12.044 1.00 0.00 H new ATOM 262 N GLU A 19 0.454 -7.843 6.397 1.00 0.00 N ATOM 263 CA GLU A 19 -0.409 -8.906 5.904 1.00 0.00 C ATOM 264 C GLU A 19 0.378 -9.845 5.001 1.00 0.00 C ATOM 265 O GLU A 19 0.214 -11.063 5.063 1.00 0.00 O ATOM 266 CB GLU A 19 -1.604 -8.322 5.150 1.00 0.00 C ATOM 267 CG GLU A 19 -2.890 -8.314 5.961 1.00 0.00 C ATOM 268 CD GLU A 19 -3.301 -6.920 6.393 1.00 0.00 C ATOM 269 OE1 GLU A 19 -2.712 -6.403 7.365 1.00 0.00 O ATOM 270 OE2 GLU A 19 -4.210 -6.346 5.758 1.00 0.00 O ATOM 0 H GLU A 19 0.287 -6.931 5.971 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.784 -9.471 6.757 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.369 -7.302 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.763 -8.896 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.691 -8.757 5.369 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.762 -8.940 6.844 1.00 0.00 H new ATOM 277 N LEU A 20 1.244 -9.273 4.171 1.00 0.00 N ATOM 278 CA LEU A 20 2.065 -10.072 3.273 1.00 0.00 C ATOM 279 C LEU A 20 2.976 -10.989 4.079 1.00 0.00 C ATOM 280 O LEU A 20 3.302 -12.096 3.650 1.00 0.00 O ATOM 281 CB LEU A 20 2.893 -9.174 2.351 1.00 0.00 C ATOM 282 CG LEU A 20 2.716 -9.470 0.861 1.00 0.00 C ATOM 283 CD1 LEU A 20 1.935 -8.358 0.178 1.00 0.00 C ATOM 284 CD2 LEU A 20 4.063 -9.677 0.185 1.00 0.00 C ATOM 0 H LEU A 20 1.394 -8.266 4.103 1.00 0.00 H new ATOM 0 HA LEU A 20 1.408 -10.681 2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.624 -8.134 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.947 -9.282 2.608 1.00 0.00 H new ATOM 0 HG LEU A 20 2.145 -10.394 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.822 -8.590 -0.881 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.951 -8.270 0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.472 -7.416 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.910 -9.886 -0.874 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.667 -8.776 0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.578 -10.517 0.650 1.00 0.00 H new ATOM 296 N LYS A 21 3.368 -10.523 5.262 1.00 0.00 N ATOM 297 CA LYS A 21 4.224 -11.302 6.144 1.00 0.00 C ATOM 298 C LYS A 21 3.388 -12.307 6.925 1.00 0.00 C ATOM 299 O LYS A 21 3.818 -13.435 7.169 1.00 0.00 O ATOM 300 CB LYS A 21 4.976 -10.384 7.110 1.00 0.00 C ATOM 301 CG LYS A 21 5.901 -11.130 8.060 1.00 0.00 C ATOM 302 CD LYS A 21 5.814 -10.578 9.475 1.00 0.00 C ATOM 303 CE LYS A 21 5.027 -11.505 10.388 1.00 0.00 C ATOM 304 NZ LYS A 21 5.552 -12.898 10.352 1.00 0.00 N ATOM 0 H LYS A 21 3.105 -9.609 5.630 1.00 0.00 H new ATOM 0 HA LYS A 21 4.953 -11.839 5.537 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.561 -9.666 6.535 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.253 -9.813 7.693 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.641 -12.189 8.065 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.928 -11.055 7.702 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.818 -10.439 9.875 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.340 -9.597 9.455 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.068 -11.128 11.410 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.979 -11.504 10.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.477 -13.322 11.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.997 -13.461 9.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.549 -12.886 10.056 1.00 0.00 H new ATOM 318 N GLN A 22 2.182 -11.891 7.302 1.00 0.00 N ATOM 319 CA GLN A 22 1.273 -12.758 8.042 1.00 0.00 C ATOM 320 C GLN A 22 0.704 -13.834 7.126 1.00 0.00 C ATOM 321 O GLN A 22 0.434 -14.956 7.556 1.00 0.00 O ATOM 322 CB GLN A 22 0.136 -11.939 8.656 1.00 0.00 C ATOM 323 CG GLN A 22 -0.850 -12.771 9.459 1.00 0.00 C ATOM 324 CD GLN A 22 -1.282 -12.089 10.742 1.00 0.00 C ATOM 325 OE1 GLN A 22 -1.086 -12.619 11.836 1.00 0.00 O ATOM 326 NE2 GLN A 22 -1.872 -10.906 10.614 1.00 0.00 N ATOM 0 H GLN A 22 1.813 -10.960 7.107 1.00 0.00 H new ATOM 0 HA GLN A 22 1.832 -13.239 8.845 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.561 -11.171 9.302 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.401 -11.424 7.859 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.729 -12.976 8.848 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.397 -13.733 9.698 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.014 -10.505 9.687 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.183 -10.399 11.443 1.00 0.00 H new ATOM 335 N TYR A 23 0.533 -13.482 5.855 1.00 0.00 N ATOM 336 CA TYR A 23 0.005 -14.412 4.863 1.00 0.00 C ATOM 337 C TYR A 23 1.082 -15.392 4.424 1.00 0.00 C ATOM 338 O TYR A 23 0.832 -16.590 4.284 1.00 0.00 O ATOM 339 CB TYR A 23 -0.514 -13.648 3.643 1.00 0.00 C ATOM 340 CG TYR A 23 -1.984 -13.322 3.709 1.00 0.00 C ATOM 341 CD1 TYR A 23 -2.940 -14.324 3.635 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.416 -12.010 3.839 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.287 -14.030 3.689 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.761 -11.706 3.895 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.694 -12.719 3.819 1.00 0.00 C ATOM 346 OH TYR A 23 -6.035 -12.420 3.874 1.00 0.00 O ATOM 0 H TYR A 23 0.753 -12.556 5.487 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.816 -14.965 5.319 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.050 -12.721 3.540 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.322 -14.239 2.747 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.625 -15.352 3.533 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.688 -11.214 3.897 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.019 -14.822 3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.081 -10.680 3.998 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.151 -11.451 3.967 1.00 0.00 H new ATOM 356 N GLY A 24 2.282 -14.870 4.201 1.00 0.00 N ATOM 357 CA GLY A 24 3.386 -15.704 3.772 1.00 0.00 C ATOM 358 C GLY A 24 3.810 -15.423 2.340 1.00 0.00 C ATOM 359 O GLY A 24 4.776 -16.007 1.853 1.00 0.00 O ATOM 0 H GLY A 24 2.510 -13.882 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.236 -15.545 4.436 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.101 -16.752 3.863 1.00 0.00 H new ATOM 363 N ILE A 25 3.087 -14.530 1.659 1.00 0.00 N ATOM 364 CA ILE A 25 3.413 -14.193 0.270 1.00 0.00 C ATOM 365 C ILE A 25 4.900 -13.860 0.126 1.00 0.00 C ATOM 366 O ILE A 25 5.623 -13.778 1.119 1.00 0.00 O ATOM 367 CB ILE A 25 2.581 -13.006 -0.285 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.324 -12.743 0.554 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.195 -13.283 -1.729 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.411 -11.692 -0.045 1.00 0.00 C ATOM 0 H ILE A 25 2.282 -14.033 2.040 1.00 0.00 H new ATOM 0 HA ILE A 25 3.162 -15.079 -0.314 1.00 0.00 H new ATOM 0 HB ILE A 25 3.201 -12.111 -0.233 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.769 -13.675 0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.623 -12.427 1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.611 -12.448 -2.116 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.096 -13.405 -2.330 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.600 -14.195 -1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.458 -11.555 0.599 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.950 -10.749 -0.132 1.00 0.00 H new ATOM 0 HD13 ILE A 25 0.083 -12.015 -1.033 1.00 0.00 H new ATOM 382 N GLY A 26 5.355 -13.675 -1.113 1.00 0.00 N ATOM 383 CA GLY A 26 6.752 -13.364 -1.349 1.00 0.00 C ATOM 384 C GLY A 26 7.083 -11.908 -1.086 1.00 0.00 C ATOM 385 O GLY A 26 6.217 -11.038 -1.184 1.00 0.00 O ATOM 0 H GLY A 26 4.781 -13.735 -1.954 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.372 -13.994 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.005 -13.609 -2.381 1.00 0.00 H new ATOM 389 N ASP A 27 8.343 -11.644 -0.756 1.00 0.00 N ATOM 390 CA ASP A 27 8.798 -10.284 -0.480 1.00 0.00 C ATOM 391 C ASP A 27 8.659 -9.404 -1.715 1.00 0.00 C ATOM 392 O ASP A 27 8.548 -8.183 -1.604 1.00 0.00 O ATOM 393 CB ASP A 27 10.254 -10.298 -0.006 1.00 0.00 C ATOM 394 CG ASP A 27 11.138 -11.172 -0.875 1.00 0.00 C ATOM 395 OD1 ASP A 27 10.923 -12.402 -0.892 1.00 0.00 O ATOM 396 OD2 ASP A 27 12.044 -10.626 -1.538 1.00 0.00 O ATOM 0 H ASP A 27 9.070 -12.355 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 27 8.171 -9.869 0.310 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.643 -9.280 -0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.295 -10.655 1.023 1.00 0.00 H new ATOM 401 N TYR A 28 8.649 -10.026 -2.890 1.00 0.00 N ATOM 402 CA TYR A 28 8.503 -9.289 -4.142 1.00 0.00 C ATOM 403 C TYR A 28 7.363 -8.289 -4.035 1.00 0.00 C ATOM 404 O TYR A 28 7.486 -7.130 -4.428 1.00 0.00 O ATOM 405 CB TYR A 28 8.209 -10.247 -5.299 1.00 0.00 C ATOM 406 CG TYR A 28 8.861 -9.828 -6.594 1.00 0.00 C ATOM 407 CD1 TYR A 28 9.068 -8.486 -6.874 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.271 -10.765 -7.534 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.662 -8.085 -8.049 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.869 -10.373 -8.716 1.00 0.00 C ATOM 411 CZ TYR A 28 10.062 -9.030 -8.970 1.00 0.00 C ATOM 412 OH TYR A 28 10.657 -8.633 -10.144 1.00 0.00 O ATOM 0 H TYR A 28 8.740 -11.036 -3.002 1.00 0.00 H new ATOM 0 HA TYR A 28 9.439 -8.764 -4.333 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.554 -11.246 -5.032 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.131 -10.310 -5.446 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.757 -7.741 -6.156 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.120 -11.816 -7.338 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.814 -7.035 -8.249 1.00 0.00 H new ATOM 0 HE2 TYR A 28 10.184 -11.113 -9.437 1.00 0.00 H new ATOM 0 HH TYR A 28 10.879 -9.422 -10.681 1.00 0.00 H new ATOM 422 N TYR A 29 6.247 -8.776 -3.523 1.00 0.00 N ATOM 423 CA TYR A 29 5.041 -7.971 -3.378 1.00 0.00 C ATOM 424 C TYR A 29 5.110 -7.000 -2.199 1.00 0.00 C ATOM 425 O TYR A 29 4.434 -5.978 -2.198 1.00 0.00 O ATOM 426 CB TYR A 29 3.825 -8.890 -3.306 1.00 0.00 C ATOM 427 CG TYR A 29 3.858 -9.929 -4.409 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.548 -9.678 -5.597 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.240 -11.162 -4.260 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.611 -10.627 -6.597 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.295 -12.114 -5.262 1.00 0.00 C ATOM 432 CZ TYR A 29 3.983 -11.842 -6.426 1.00 0.00 C ATOM 433 OH TYR A 29 4.045 -12.790 -7.421 1.00 0.00 O ATOM 0 H TYR A 29 6.148 -9.737 -3.196 1.00 0.00 H new ATOM 0 HA TYR A 29 4.948 -7.335 -4.258 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.798 -9.386 -2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.913 -8.298 -3.387 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.040 -8.727 -5.735 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.707 -11.382 -3.347 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.150 -10.419 -7.509 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.801 -13.066 -5.133 1.00 0.00 H new ATOM 0 HH TYR A 29 3.552 -13.590 -7.142 1.00 0.00 H new ATOM 443 N ILE A 30 5.949 -7.278 -1.212 1.00 0.00 N ATOM 444 CA ILE A 30 6.087 -6.347 -0.104 1.00 0.00 C ATOM 445 C ILE A 30 6.876 -5.138 -0.604 1.00 0.00 C ATOM 446 O ILE A 30 6.648 -3.998 -0.192 1.00 0.00 O ATOM 447 CB ILE A 30 6.785 -6.967 1.139 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.292 -6.701 1.132 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.510 -8.458 1.262 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.649 -5.336 1.674 1.00 0.00 C ATOM 0 H ILE A 30 6.529 -8.115 -1.155 1.00 0.00 H new ATOM 0 HA ILE A 30 5.089 -6.063 0.228 1.00 0.00 H new ATOM 0 HB ILE A 30 6.356 -6.475 2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.794 -7.465 1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.667 -6.792 0.113 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.017 -8.850 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.437 -8.623 1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.879 -8.971 0.374 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.731 -5.204 1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.173 -4.567 1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.301 -5.251 2.704 1.00 0.00 H new ATOM 462 N LYS A 31 7.805 -5.421 -1.516 1.00 0.00 N ATOM 463 CA LYS A 31 8.654 -4.403 -2.120 1.00 0.00 C ATOM 464 C LYS A 31 7.925 -3.677 -3.241 1.00 0.00 C ATOM 465 O LYS A 31 7.891 -2.447 -3.275 1.00 0.00 O ATOM 466 CB LYS A 31 9.922 -5.051 -2.673 1.00 0.00 C ATOM 467 CG LYS A 31 11.205 -4.369 -2.223 1.00 0.00 C ATOM 468 CD LYS A 31 12.117 -5.329 -1.475 1.00 0.00 C ATOM 469 CE LYS A 31 11.503 -5.765 -0.154 1.00 0.00 C ATOM 470 NZ LYS A 31 11.720 -4.756 0.918 1.00 0.00 N ATOM 0 H LYS A 31 7.988 -6.365 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 31 8.915 -3.676 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.949 -6.096 -2.364 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.879 -5.041 -3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.729 -3.970 -3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.962 -3.522 -1.581 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.311 -6.205 -2.094 1.00 0.00 H new ATOM 0 HD3 LYS A 31 13.078 -4.850 -1.290 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.434 -5.929 -0.287 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.936 -6.718 0.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.537 -5.190 1.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.703 -4.417 0.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.072 -3.955 0.777 1.00 0.00 H new ATOM 484 N LEU A 32 7.335 -4.442 -4.161 1.00 0.00 N ATOM 485 CA LEU A 32 6.601 -3.858 -5.280 1.00 0.00 C ATOM 486 C LEU A 32 5.592 -2.816 -4.768 1.00 0.00 C ATOM 487 O LEU A 32 5.153 -1.939 -5.514 1.00 0.00 O ATOM 488 CB LEU A 32 5.936 -4.975 -6.120 1.00 0.00 C ATOM 489 CG LEU A 32 4.430 -5.132 -5.962 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.092 -5.130 -4.496 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.689 -4.026 -6.700 1.00 0.00 C ATOM 0 H LEU A 32 7.352 -5.462 -4.152 1.00 0.00 H new ATOM 0 HA LEU A 32 7.291 -3.332 -5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.152 -4.787 -7.172 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.408 -5.923 -5.863 1.00 0.00 H new ATOM 0 HG LEU A 32 4.114 -6.078 -6.401 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.015 -5.242 -4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.603 -5.958 -4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.413 -4.189 -4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.615 -4.160 -6.572 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.985 -3.058 -6.296 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.936 -4.067 -7.761 1.00 0.00 H new ATOM 503 N ILE A 33 5.254 -2.916 -3.477 1.00 0.00 N ATOM 504 CA ILE A 33 4.330 -1.996 -2.831 1.00 0.00 C ATOM 505 C ILE A 33 5.017 -0.657 -2.581 1.00 0.00 C ATOM 506 O ILE A 33 4.549 0.390 -3.030 1.00 0.00 O ATOM 507 CB ILE A 33 3.822 -2.602 -1.493 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.620 -3.513 -1.762 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.468 -1.527 -0.468 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.869 -3.940 -0.517 1.00 0.00 C ATOM 0 H ILE A 33 5.617 -3.640 -2.857 1.00 0.00 H new ATOM 0 HA ILE A 33 3.474 -1.833 -3.486 1.00 0.00 H new ATOM 0 HB ILE A 33 4.633 -3.189 -1.063 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.930 -2.996 -2.429 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.965 -4.404 -2.287 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.118 -2.000 0.450 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.351 -0.925 -0.252 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.682 -0.887 -0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.034 -4.582 -0.798 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.541 -4.487 0.144 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.490 -3.058 -0.000 1.00 0.00 H new ATOM 522 N ASN A 34 6.129 -0.705 -1.857 1.00 0.00 N ATOM 523 CA ASN A 34 6.892 0.497 -1.536 1.00 0.00 C ATOM 524 C ASN A 34 7.230 1.300 -2.792 1.00 0.00 C ATOM 525 O ASN A 34 7.480 2.504 -2.719 1.00 0.00 O ATOM 526 CB ASN A 34 8.176 0.117 -0.799 1.00 0.00 C ATOM 527 CG ASN A 34 8.579 1.151 0.235 1.00 0.00 C ATOM 528 OD1 ASN A 34 7.730 1.730 0.913 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.879 1.389 0.359 1.00 0.00 N ATOM 0 H ASN A 34 6.524 -1.566 -1.480 1.00 0.00 H new ATOM 0 HA ASN A 34 6.274 1.125 -0.894 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.039 -0.847 -0.310 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.983 -0.004 -1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.209 2.075 1.037 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.548 0.885 -0.224 1.00 0.00 H new ATOM 536 N ASN A 35 7.246 0.631 -3.941 1.00 0.00 N ATOM 537 CA ASN A 35 7.563 1.289 -5.206 1.00 0.00 C ATOM 538 C ASN A 35 6.479 2.288 -5.605 1.00 0.00 C ATOM 539 O ASN A 35 6.755 3.272 -6.293 1.00 0.00 O ATOM 540 CB ASN A 35 7.743 0.248 -6.312 1.00 0.00 C ATOM 541 CG ASN A 35 9.167 -0.264 -6.398 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.515 -1.271 -5.783 1.00 0.00 O ATOM 543 ND2 ASN A 35 10.001 0.431 -7.164 1.00 0.00 N ATOM 0 H ASN A 35 7.044 -0.365 -4.023 1.00 0.00 H new ATOM 0 HA ASN A 35 8.495 1.838 -5.070 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.069 -0.590 -6.132 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.459 0.686 -7.269 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.972 0.135 -7.260 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.670 1.261 -7.657 1.00 0.00 H new ATOM 550 N ALA A 36 5.246 2.031 -5.177 1.00 0.00 N ATOM 551 CA ALA A 36 4.127 2.910 -5.502 1.00 0.00 C ATOM 552 C ALA A 36 4.382 4.337 -5.027 1.00 0.00 C ATOM 553 O ALA A 36 4.993 4.558 -3.982 1.00 0.00 O ATOM 554 CB ALA A 36 2.838 2.372 -4.902 1.00 0.00 C ATOM 0 H ALA A 36 4.997 1.223 -4.606 1.00 0.00 H new ATOM 0 HA ALA A 36 4.027 2.934 -6.587 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.013 3.039 -5.154 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.637 1.379 -5.303 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.938 2.312 -3.818 1.00 0.00 H new ATOM 560 N LYS A 37 3.905 5.302 -5.808 1.00 0.00 N ATOM 561 CA LYS A 37 4.073 6.712 -5.479 1.00 0.00 C ATOM 562 C LYS A 37 2.913 7.209 -4.621 1.00 0.00 C ATOM 563 O LYS A 37 3.093 8.025 -3.724 1.00 0.00 O ATOM 564 CB LYS A 37 4.169 7.537 -6.761 1.00 0.00 C ATOM 565 CG LYS A 37 5.597 7.831 -7.189 1.00 0.00 C ATOM 566 CD LYS A 37 6.409 6.554 -7.341 1.00 0.00 C ATOM 567 CE LYS A 37 5.808 5.633 -8.390 1.00 0.00 C ATOM 568 NZ LYS A 37 6.779 5.318 -9.476 1.00 0.00 N ATOM 0 H LYS A 37 3.397 5.131 -6.676 1.00 0.00 H new ATOM 0 HA LYS A 37 4.995 6.827 -4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.660 7.005 -7.565 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.640 8.479 -6.617 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.590 8.373 -8.135 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.072 8.480 -6.453 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.433 6.804 -7.618 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.456 6.035 -6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.481 4.708 -7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.922 6.101 -8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.330 4.688 -10.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.072 6.198 -9.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.613 4.848 -9.070 1.00 0.00 H new ATOM 582 N THR A 38 1.721 6.694 -4.899 1.00 0.00 N ATOM 583 CA THR A 38 0.526 7.070 -4.152 1.00 0.00 C ATOM 584 C THR A 38 0.319 6.104 -2.990 1.00 0.00 C ATOM 585 O THR A 38 1.273 5.480 -2.526 1.00 0.00 O ATOM 586 CB THR A 38 -0.696 7.070 -5.074 1.00 0.00 C ATOM 587 OG1 THR A 38 -1.102 5.746 -5.368 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.454 7.780 -6.389 1.00 0.00 C ATOM 0 H THR A 38 1.556 6.012 -5.639 1.00 0.00 H new ATOM 0 HA THR A 38 0.656 8.076 -3.754 1.00 0.00 H new ATOM 0 HB THR A 38 -1.470 7.608 -4.527 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.885 5.767 -5.957 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.360 7.743 -6.994 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.188 8.819 -6.198 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.360 7.289 -6.923 1.00 0.00 H new ATOM 596 N VAL A 39 -0.918 5.971 -2.517 1.00 0.00 N ATOM 597 CA VAL A 39 -1.199 5.064 -1.414 1.00 0.00 C ATOM 598 C VAL A 39 -2.423 4.190 -1.679 1.00 0.00 C ATOM 599 O VAL A 39 -2.414 2.995 -1.386 1.00 0.00 O ATOM 600 CB VAL A 39 -1.364 5.807 -0.081 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.802 6.208 0.169 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.858 4.927 1.038 1.00 0.00 C ATOM 0 H VAL A 39 -1.730 6.473 -2.876 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.328 4.413 -1.337 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.781 6.727 -0.124 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.873 6.731 1.123 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.141 6.866 -0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.429 5.317 0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.971 5.447 1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.432 4.001 1.060 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.195 4.698 0.873 1.00 0.00 H new ATOM 612 N GLU A 40 -3.476 4.788 -2.226 1.00 0.00 N ATOM 613 CA GLU A 40 -4.702 4.051 -2.519 1.00 0.00 C ATOM 614 C GLU A 40 -4.397 2.760 -3.270 1.00 0.00 C ATOM 615 O GLU A 40 -5.053 1.738 -3.061 1.00 0.00 O ATOM 616 CB GLU A 40 -5.663 4.918 -3.333 1.00 0.00 C ATOM 617 CG GLU A 40 -7.128 4.608 -3.075 1.00 0.00 C ATOM 618 CD GLU A 40 -7.646 5.261 -1.809 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.199 6.385 -1.495 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.505 4.653 -1.137 1.00 0.00 O ATOM 0 H GLU A 40 -3.506 5.777 -2.475 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.175 3.793 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.476 5.967 -3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.453 4.782 -4.394 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.722 4.946 -3.924 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.260 3.528 -3.003 1.00 0.00 H new ATOM 627 N GLY A 41 -3.390 2.808 -4.134 1.00 0.00 N ATOM 628 CA GLY A 41 -3.008 1.632 -4.889 1.00 0.00 C ATOM 629 C GLY A 41 -2.076 0.733 -4.103 1.00 0.00 C ATOM 630 O GLY A 41 -2.091 -0.484 -4.266 1.00 0.00 O ATOM 0 H GLY A 41 -2.832 3.640 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.902 1.073 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.522 1.938 -5.815 1.00 0.00 H new ATOM 634 N VAL A 42 -1.263 1.341 -3.247 1.00 0.00 N ATOM 635 CA VAL A 42 -0.313 0.602 -2.425 1.00 0.00 C ATOM 636 C VAL A 42 -1.006 -0.470 -1.586 1.00 0.00 C ATOM 637 O VAL A 42 -0.570 -1.621 -1.545 1.00 0.00 O ATOM 638 CB VAL A 42 0.460 1.536 -1.480 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.485 0.743 -0.701 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.133 2.660 -2.250 1.00 0.00 C ATOM 0 H VAL A 42 -1.243 2.351 -3.104 1.00 0.00 H new ATOM 0 HA VAL A 42 0.382 0.126 -3.117 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.249 1.986 -0.785 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.030 1.410 -0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.982 -0.026 -0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.184 0.272 -1.393 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.672 3.305 -1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.833 2.239 -2.972 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.378 3.244 -2.775 1.00 0.00 H new ATOM 650 N GLU A 43 -2.076 -0.082 -0.907 1.00 0.00 N ATOM 651 CA GLU A 43 -2.819 -1.013 -0.058 1.00 0.00 C ATOM 652 C GLU A 43 -3.522 -2.068 -0.903 1.00 0.00 C ATOM 653 O GLU A 43 -3.298 -3.267 -0.731 1.00 0.00 O ATOM 654 CB GLU A 43 -3.840 -0.270 0.810 1.00 0.00 C ATOM 655 CG GLU A 43 -4.348 1.025 0.194 1.00 0.00 C ATOM 656 CD GLU A 43 -5.540 1.597 0.936 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.619 0.967 0.900 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.396 2.675 1.549 1.00 0.00 O ATOM 0 H GLU A 43 -2.451 0.866 -0.925 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.103 -1.508 0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.688 -0.928 0.999 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.387 -0.048 1.776 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.543 1.760 0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.624 0.845 -0.845 1.00 0.00 H new ATOM 665 N SER A 44 -4.365 -1.615 -1.821 1.00 0.00 N ATOM 666 CA SER A 44 -5.092 -2.518 -2.699 1.00 0.00 C ATOM 667 C SER A 44 -4.121 -3.349 -3.534 1.00 0.00 C ATOM 668 O SER A 44 -4.461 -4.433 -4.007 1.00 0.00 O ATOM 669 CB SER A 44 -6.027 -1.720 -3.606 1.00 0.00 C ATOM 670 OG SER A 44 -7.331 -2.276 -3.611 1.00 0.00 O ATOM 0 H SER A 44 -4.562 -0.626 -1.976 1.00 0.00 H new ATOM 0 HA SER A 44 -5.687 -3.198 -2.089 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.071 -0.685 -3.267 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.630 -1.707 -4.621 1.00 0.00 H new ATOM 0 HG SER A 44 -7.910 -1.746 -4.197 1.00 0.00 H new ATOM 676 N LEU A 45 -2.904 -2.833 -3.701 1.00 0.00 N ATOM 677 CA LEU A 45 -1.870 -3.522 -4.466 1.00 0.00 C ATOM 678 C LEU A 45 -1.664 -4.936 -3.934 1.00 0.00 C ATOM 679 O LEU A 45 -1.832 -5.915 -4.661 1.00 0.00 O ATOM 680 CB LEU A 45 -0.553 -2.737 -4.392 1.00 0.00 C ATOM 681 CG LEU A 45 -0.119 -2.000 -5.673 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.025 -2.730 -6.356 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.278 -1.775 -6.637 1.00 0.00 C ATOM 0 H LEU A 45 -2.611 -1.936 -3.314 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.191 -3.585 -5.506 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.637 -2.005 -3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.241 -3.429 -4.111 1.00 0.00 H new ATOM 0 HG LEU A 45 0.232 -1.014 -5.369 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.314 -2.191 -7.258 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.877 -2.786 -5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.706 -3.738 -6.622 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.918 -1.252 -7.523 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.700 -2.737 -6.930 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.046 -1.175 -6.149 1.00 0.00 H new ATOM 694 N LYS A 46 -1.307 -5.034 -2.658 1.00 0.00 N ATOM 695 CA LYS A 46 -1.087 -6.328 -2.029 1.00 0.00 C ATOM 696 C LYS A 46 -2.413 -7.075 -1.875 1.00 0.00 C ATOM 697 O LYS A 46 -2.499 -8.273 -2.128 1.00 0.00 O ATOM 698 CB LYS A 46 -0.380 -6.144 -0.673 1.00 0.00 C ATOM 699 CG LYS A 46 -0.913 -7.016 0.458 1.00 0.00 C ATOM 700 CD LYS A 46 -2.134 -6.394 1.119 1.00 0.00 C ATOM 701 CE LYS A 46 -2.509 -7.123 2.396 1.00 0.00 C ATOM 702 NZ LYS A 46 -3.127 -6.211 3.397 1.00 0.00 N ATOM 0 H LYS A 46 -1.164 -4.234 -2.042 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.439 -6.931 -2.665 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.682 -6.354 -0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.464 -5.099 -0.376 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.172 -8.000 0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.131 -7.164 1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.933 -5.346 1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.975 -6.417 0.426 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.204 -7.930 2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.619 -7.583 2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.786 -6.748 3.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.383 -5.792 3.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.645 -5.455 2.905 1.00 0.00 H new ATOM 716 N ASN A 47 -3.447 -6.363 -1.465 1.00 0.00 N ATOM 717 CA ASN A 47 -4.757 -6.979 -1.291 1.00 0.00 C ATOM 718 C ASN A 47 -5.245 -7.568 -2.609 1.00 0.00 C ATOM 719 O ASN A 47 -5.999 -8.541 -2.626 1.00 0.00 O ATOM 720 CB ASN A 47 -5.764 -5.956 -0.761 1.00 0.00 C ATOM 721 CG ASN A 47 -7.066 -6.598 -0.323 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.919 -6.927 -1.148 1.00 0.00 O ATOM 723 ND2 ASN A 47 -7.225 -6.780 0.983 1.00 0.00 N ATOM 0 H ASN A 47 -3.410 -5.367 -1.247 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.666 -7.784 -0.562 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.325 -5.421 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.969 -5.217 -1.536 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -8.080 -7.208 1.338 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.492 -6.492 1.631 1.00 0.00 H new ATOM 730 N GLU A 48 -4.793 -6.982 -3.711 1.00 0.00 N ATOM 731 CA GLU A 48 -5.166 -7.460 -5.036 1.00 0.00 C ATOM 732 C GLU A 48 -4.343 -8.690 -5.389 1.00 0.00 C ATOM 733 O GLU A 48 -4.841 -9.633 -6.007 1.00 0.00 O ATOM 734 CB GLU A 48 -4.955 -6.366 -6.084 1.00 0.00 C ATOM 735 CG GLU A 48 -6.164 -5.465 -6.279 1.00 0.00 C ATOM 736 CD GLU A 48 -6.405 -5.121 -7.735 1.00 0.00 C ATOM 737 OE1 GLU A 48 -5.659 -4.278 -8.278 1.00 0.00 O ATOM 738 OE2 GLU A 48 -7.340 -5.694 -8.334 1.00 0.00 O ATOM 0 H GLU A 48 -4.168 -6.176 -3.713 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.223 -7.726 -5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.101 -5.755 -5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.703 -6.832 -7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.048 -5.957 -5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.023 -4.546 -5.711 1.00 0.00 H new ATOM 745 N ILE A 49 -3.084 -8.681 -4.965 1.00 0.00 N ATOM 746 CA ILE A 49 -2.190 -9.806 -5.208 1.00 0.00 C ATOM 747 C ILE A 49 -2.692 -11.029 -4.457 1.00 0.00 C ATOM 748 O ILE A 49 -2.474 -12.169 -4.867 1.00 0.00 O ATOM 749 CB ILE A 49 -0.734 -9.485 -4.778 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.571 -9.515 -3.249 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.306 -8.133 -5.331 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.787 -9.967 -2.789 1.00 0.00 C ATOM 0 H ILE A 49 -2.660 -7.908 -4.452 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.184 -10.005 -6.280 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.089 -10.260 -5.192 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.764 -8.518 -2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.326 -10.178 -2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.717 -7.921 -5.022 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.359 -8.152 -6.420 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.969 -7.357 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.823 -9.961 -1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.977 -10.977 -3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.547 -9.291 -3.181 1.00 0.00 H new ATOM 764 N LEU A 50 -3.370 -10.764 -3.347 1.00 0.00 N ATOM 765 CA LEU A 50 -3.923 -11.808 -2.507 1.00 0.00 C ATOM 766 C LEU A 50 -5.230 -12.322 -3.092 1.00 0.00 C ATOM 767 O LEU A 50 -5.561 -13.500 -2.957 1.00 0.00 O ATOM 768 CB LEU A 50 -4.130 -11.260 -1.098 1.00 0.00 C ATOM 769 CG LEU A 50 -2.833 -10.974 -0.341 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.968 -9.710 0.491 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.447 -12.161 0.529 1.00 0.00 C ATOM 0 H LEU A 50 -3.549 -9.819 -3.008 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.229 -12.647 -2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.712 -10.340 -1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.722 -11.974 -0.526 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.037 -10.816 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.035 -9.523 1.023 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.189 -8.866 -0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.777 -9.833 1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.521 -11.938 1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.240 -12.357 1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.302 -13.040 -0.099 1.00 0.00 H new ATOM 783 N LYS A 51 -5.958 -11.439 -3.768 1.00 0.00 N ATOM 784 CA LYS A 51 -7.211 -11.826 -4.399 1.00 0.00 C ATOM 785 C LYS A 51 -6.948 -12.887 -5.463 1.00 0.00 C ATOM 786 O LYS A 51 -7.846 -13.634 -5.849 1.00 0.00 O ATOM 787 CB LYS A 51 -7.893 -10.608 -5.026 1.00 0.00 C ATOM 788 CG LYS A 51 -9.409 -10.636 -4.912 1.00 0.00 C ATOM 789 CD LYS A 51 -9.869 -10.309 -3.498 1.00 0.00 C ATOM 790 CE LYS A 51 -10.663 -9.014 -3.455 1.00 0.00 C ATOM 791 NZ LYS A 51 -12.064 -9.205 -3.922 1.00 0.00 N ATOM 0 H LYS A 51 -5.703 -10.459 -3.891 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.874 -12.239 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.517 -9.704 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.617 -10.549 -6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.841 -9.919 -5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.778 -11.621 -5.197 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.482 -11.125 -3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.002 -10.227 -2.842 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.670 -8.626 -2.436 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.172 -8.266 -4.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -12.572 -8.298 -3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.059 -9.551 -4.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.541 -9.899 -3.313 1.00 0.00 H new ATOM 805 N ALA A 52 -5.700 -12.947 -5.929 1.00 0.00 N ATOM 806 CA ALA A 52 -5.301 -13.913 -6.941 1.00 0.00 C ATOM 807 C ALA A 52 -3.850 -14.346 -6.746 1.00 0.00 C ATOM 808 O ALA A 52 -3.037 -14.267 -7.667 1.00 0.00 O ATOM 809 CB ALA A 52 -5.496 -13.327 -8.331 1.00 0.00 C ATOM 0 H ALA A 52 -4.948 -12.333 -5.617 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.932 -14.795 -6.837 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.194 -14.059 -9.080 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.546 -13.073 -8.475 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.888 -12.429 -8.436 1.00 0.00 H new