USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 284 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 SER OG : rot 180:sc= 0.00389 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 1 LYS NZ :NH3+ -168:sc= 0.412 (180deg=0) USER MOD Set 2.2: A 2 TYR OH : rot 180:sc= 0.388 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.702 K(o=0.7,f=0) USER MOD Single : A 8 HIS : no HE2:sc= 0.858 K(o=0.86,f=-2.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.184 X(o=-0.18,f=-0.029) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.264 X(o=0.26,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.0892 K(o=-0.089,f=-0.89) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.365 K(o=-0.36,f=-1.1) USER MOD Single : A 42 ASN : amide:sc= 1.47 K(o=1.5,f=-0.16) USER MOD Single : A 43 LYS NZ :NH3+ 144:sc= 0.66 (180deg=0.119) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.220 0.373 -2.021 0.01 0.01 N ATOM 2 CA LYS A 1 -18.509 -0.834 -1.521 1.00 0.00 C ATOM 3 C LYS A 1 -17.830 -1.580 -2.681 1.00 0.00 C ATOM 4 O LYS A 1 -18.235 -1.422 -3.829 1.00 0.00 O ATOM 5 CB LYS A 1 -19.478 -1.739 -0.696 1.00 0.00 C ATOM 6 CG LYS A 1 -18.749 -2.780 0.170 1.00 0.00 C ATOM 7 CD LYS A 1 -19.743 -3.684 0.918 1.00 0.00 C ATOM 8 CE LYS A 1 -18.993 -4.757 1.717 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.911 -5.794 2.230 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.673 0.864 -1.224 0.01 0.01 H new ATOM 0 H2 LYS A 1 -18.539 1.012 -2.480 0.01 0.01 H new ATOM 0 H3 LYS A 1 -19.946 0.088 -2.709 0.01 0.01 H new ATOM 0 HA LYS A 1 -17.714 -0.528 -0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.094 -1.109 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.153 -2.254 -1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.103 -3.391 -0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.106 -2.272 0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.356 -3.083 1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.420 -4.158 0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.237 -5.221 1.084 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.468 -4.290 2.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -19.413 -6.384 2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -20.730 -5.340 2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.237 -6.389 1.442 1.00 0.00 H new ATOM 25 N TYR A 2 -16.783 -2.370 -2.383 1.00 0.00 N ATOM 26 CA TYR A 2 -16.041 -3.249 -3.319 1.00 0.00 C ATOM 27 C TYR A 2 -15.144 -2.491 -4.318 1.00 0.00 C ATOM 28 O TYR A 2 -14.753 -3.028 -5.350 1.00 0.00 O ATOM 29 CB TYR A 2 -16.950 -4.320 -3.972 1.00 0.00 C ATOM 30 CG TYR A 2 -17.901 -5.039 -3.037 1.00 0.00 C ATOM 31 CD1 TYR A 2 -17.380 -5.943 -2.090 1.00 0.00 C ATOM 32 CD2 TYR A 2 -19.285 -4.808 -3.114 1.00 0.00 C ATOM 33 CE1 TYR A 2 -18.265 -6.639 -1.243 1.00 0.00 C ATOM 34 CE2 TYR A 2 -20.178 -5.484 -2.258 1.00 0.00 C ATOM 35 CZ TYR A 2 -19.651 -6.403 -1.318 1.00 0.00 C ATOM 36 OH TYR A 2 -20.481 -7.077 -0.469 1.00 0.00 O ATOM 0 H TYR A 2 -16.408 -2.419 -1.436 1.00 0.00 H new ATOM 0 HA TYR A 2 -15.331 -3.801 -2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -17.535 -3.842 -4.758 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -16.315 -5.063 -4.455 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -16.314 -6.101 -2.014 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -19.669 -4.104 -3.838 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -17.879 -7.356 -0.534 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -21.241 -5.305 -2.318 1.00 0.00 H new ATOM 0 HH TYR A 2 -21.409 -6.810 -0.638 1.00 0.00 H new ATOM 46 N TYR A 3 -14.792 -1.234 -4.001 1.00 0.00 N ATOM 47 CA TYR A 3 -13.886 -0.367 -4.767 1.00 0.00 C ATOM 48 C TYR A 3 -12.497 -1.010 -4.989 1.00 0.00 C ATOM 49 O TYR A 3 -12.024 -1.118 -6.125 1.00 0.00 O ATOM 50 CB TYR A 3 -13.797 0.976 -4.027 1.00 0.00 C ATOM 51 CG TYR A 3 -12.621 1.856 -4.408 1.00 0.00 C ATOM 52 CD1 TYR A 3 -12.695 2.683 -5.535 1.00 0.00 C ATOM 53 CD2 TYR A 3 -11.450 1.845 -3.625 1.00 0.00 C ATOM 54 CE1 TYR A 3 -11.604 3.506 -5.885 1.00 0.00 C ATOM 55 CE2 TYR A 3 -10.354 2.658 -3.965 1.00 0.00 C ATOM 56 CZ TYR A 3 -10.421 3.484 -5.104 1.00 0.00 C ATOM 57 OH TYR A 3 -9.344 4.244 -5.444 1.00 0.00 O ATOM 0 H TYR A 3 -15.149 -0.774 -3.163 1.00 0.00 H new ATOM 0 HA TYR A 3 -14.282 -0.214 -5.771 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -14.717 1.532 -4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -13.748 0.778 -2.956 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -13.590 2.691 -6.139 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -11.393 1.206 -2.756 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.670 4.153 -6.748 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.463 2.649 -3.354 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.625 4.102 -4.794 1.00 0.00 H new ATOM 67 N GLY A 4 -11.867 -1.493 -3.905 1.00 0.00 N ATOM 68 CA GLY A 4 -10.727 -2.416 -3.915 1.00 0.00 C ATOM 69 C GLY A 4 -9.420 -1.924 -4.542 1.00 0.00 C ATOM 70 O GLY A 4 -8.489 -2.717 -4.706 1.00 0.00 O ATOM 0 H GLY A 4 -12.153 -1.238 -2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.518 -2.702 -2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.032 -3.320 -4.441 1.00 0.00 H new ATOM 74 N ASN A 5 -9.317 -0.632 -4.863 1.00 0.00 N ATOM 75 CA ASN A 5 -8.153 0.004 -5.497 1.00 0.00 C ATOM 76 C ASN A 5 -7.268 0.803 -4.491 1.00 0.00 C ATOM 77 O ASN A 5 -6.384 1.570 -4.882 1.00 0.00 O ATOM 78 CB ASN A 5 -8.643 0.804 -6.736 1.00 0.00 C ATOM 79 CG ASN A 5 -8.794 -0.092 -7.972 1.00 0.00 C ATOM 80 OD1 ASN A 5 -7.930 -0.146 -8.833 1.00 0.00 O ATOM 81 ND2 ASN A 5 -9.878 -0.820 -8.109 1.00 0.00 N ATOM 0 H ASN A 5 -10.072 0.029 -4.682 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.461 -0.758 -5.855 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.600 1.274 -6.509 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -7.937 1.606 -6.953 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.989 -1.420 -8.926 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.609 -0.786 -7.398 1.00 0.00 H new ATOM 88 N GLY A 6 -7.493 0.599 -3.184 1.00 0.00 N ATOM 89 CA GLY A 6 -6.763 1.247 -2.078 1.00 0.00 C ATOM 90 C GLY A 6 -7.571 1.408 -0.791 1.00 0.00 C ATOM 91 O GLY A 6 -7.012 1.597 0.284 1.00 0.00 O ATOM 0 H GLY A 6 -8.213 -0.044 -2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.869 0.664 -1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.429 2.231 -2.408 1.00 0.00 H new ATOM 95 N VAL A 7 -8.896 1.258 -0.856 1.00 0.00 N ATOM 96 CA VAL A 7 -9.873 1.433 0.216 1.00 0.00 C ATOM 97 C VAL A 7 -10.919 0.321 0.246 1.00 0.00 C ATOM 98 O VAL A 7 -11.223 -0.326 -0.755 1.00 0.00 O ATOM 99 CB VAL A 7 -10.499 2.830 0.033 1.00 0.00 C ATOM 100 CG1 VAL A 7 -12.022 2.974 0.232 1.00 0.00 C ATOM 101 CG2 VAL A 7 -9.835 3.743 1.037 1.00 0.00 C ATOM 0 H VAL A 7 -9.347 0.990 -1.731 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.381 1.365 1.186 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.336 3.070 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.314 4.012 0.070 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.544 2.335 -0.480 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.286 2.677 1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -10.248 4.747 0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.015 3.368 2.045 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.762 3.773 0.848 1.00 0.00 H new ATOM 111 N HIS A 8 -11.549 0.205 1.420 1.00 0.00 N ATOM 112 CA HIS A 8 -12.839 -0.421 1.684 1.00 0.00 C ATOM 113 C HIS A 8 -13.672 0.404 2.688 1.00 0.00 C ATOM 114 O HIS A 8 -13.176 0.922 3.683 1.00 0.00 O ATOM 115 CB HIS A 8 -12.633 -1.852 2.179 1.00 0.00 C ATOM 116 CG HIS A 8 -12.228 -1.992 3.631 1.00 0.00 C ATOM 117 ND1 HIS A 8 -11.242 -1.277 4.266 1.00 0.00 N ATOM 118 CD2 HIS A 8 -12.863 -2.757 4.565 1.00 0.00 C ATOM 119 CE1 HIS A 8 -11.295 -1.565 5.571 1.00 0.00 C ATOM 120 NE2 HIS A 8 -12.251 -2.496 5.786 1.00 0.00 N ATOM 0 H HIS A 8 -11.133 0.577 2.274 1.00 0.00 H new ATOM 0 HA HIS A 8 -13.403 -0.453 0.752 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -13.558 -2.407 2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -11.870 -2.325 1.561 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -10.584 -0.638 3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.684 -3.436 4.390 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -10.671 -1.123 6.334 1.00 0.00 H new ATOM 129 N CYS A 9 -14.968 0.559 2.410 1.00 0.00 N ATOM 130 CA CYS A 9 -15.937 1.212 3.285 1.00 0.00 C ATOM 131 C CYS A 9 -16.602 0.178 4.226 1.00 0.00 C ATOM 132 O CYS A 9 -17.781 -0.140 4.086 1.00 0.00 O ATOM 133 CB CYS A 9 -16.915 1.962 2.391 1.00 0.00 C ATOM 134 SG CYS A 9 -16.204 3.217 1.274 1.00 0.00 S ATOM 0 H CYS A 9 -15.383 0.222 1.541 1.00 0.00 H new ATOM 0 HA CYS A 9 -15.465 1.932 3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -17.452 1.232 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -17.652 2.451 3.028 1.00 0.00 H new ATOM 139 N GLY A 10 -15.822 -0.332 5.186 1.00 0.00 N ATOM 140 CA GLY A 10 -16.177 -1.416 6.113 1.00 0.00 C ATOM 141 C GLY A 10 -17.065 -0.963 7.267 1.00 0.00 C ATOM 142 O GLY A 10 -18.284 -1.146 7.248 1.00 0.00 O ATOM 0 H GLY A 10 -14.877 0.017 5.347 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.688 -2.204 5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.263 -1.851 6.517 1.00 0.00 H new ATOM 146 N LYS A 11 -16.470 -0.247 8.224 1.00 0.00 N ATOM 147 CA LYS A 11 -17.157 0.661 9.174 1.00 0.00 C ATOM 148 C LYS A 11 -17.690 1.937 8.488 1.00 0.00 C ATOM 149 O LYS A 11 -18.284 2.794 9.149 1.00 0.00 O ATOM 150 CB LYS A 11 -16.211 1.020 10.327 1.00 0.00 C ATOM 151 CG LYS A 11 -15.779 -0.199 11.163 1.00 0.00 C ATOM 152 CD LYS A 11 -14.973 0.190 12.401 1.00 0.00 C ATOM 153 CE LYS A 11 -13.645 0.847 12.041 1.00 0.00 C ATOM 154 NZ LYS A 11 -12.842 1.153 13.259 1.00 0.00 N ATOM 0 H LYS A 11 -15.461 -0.278 8.372 1.00 0.00 H new ATOM 0 HA LYS A 11 -18.025 0.132 9.568 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.324 1.507 9.922 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.702 1.743 10.979 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.664 -0.755 11.471 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.183 -0.867 10.542 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.560 0.874 13.015 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.785 -0.698 13.004 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.077 0.187 11.385 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.831 1.766 11.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.945 1.599 12.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.375 1.802 13.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.645 0.272 13.775 1.00 0.00 H new ATOM 168 N HIS A 12 -17.493 2.052 7.163 1.00 0.00 N ATOM 169 CA HIS A 12 -17.978 3.110 6.254 1.00 0.00 C ATOM 170 C HIS A 12 -17.269 4.471 6.389 1.00 0.00 C ATOM 171 O HIS A 12 -17.589 5.439 5.707 1.00 0.00 O ATOM 172 CB HIS A 12 -19.513 3.227 6.259 1.00 0.00 C ATOM 173 CG HIS A 12 -20.249 1.924 6.396 1.00 0.00 C ATOM 174 ND1 HIS A 12 -20.405 0.948 5.427 1.00 0.00 N ATOM 175 CD2 HIS A 12 -20.809 1.464 7.560 1.00 0.00 C ATOM 176 CE1 HIS A 12 -21.051 -0.086 6.003 1.00 0.00 C ATOM 177 NE2 HIS A 12 -21.312 0.200 7.299 1.00 0.00 N ATOM 0 H HIS A 12 -16.948 1.353 6.658 1.00 0.00 H new ATOM 0 HA HIS A 12 -17.685 2.768 5.261 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.810 3.882 7.078 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -19.829 3.710 5.334 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -20.850 1.989 8.503 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -21.320 -1.005 5.504 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -21.793 -0.406 7.964 1.00 0.00 H new ATOM 186 N SER A 13 -16.246 4.531 7.243 1.00 0.00 N ATOM 187 CA SER A 13 -15.201 5.574 7.217 1.00 0.00 C ATOM 188 C SER A 13 -14.371 5.583 5.918 1.00 0.00 C ATOM 189 O SER A 13 -13.730 6.584 5.599 1.00 0.00 O ATOM 190 CB SER A 13 -14.263 5.341 8.424 1.00 0.00 C ATOM 191 OG SER A 13 -13.832 3.982 8.442 1.00 0.00 O ATOM 0 H SER A 13 -16.112 3.847 7.988 1.00 0.00 H new ATOM 0 HA SER A 13 -15.699 6.542 7.268 1.00 0.00 H new ATOM 0 HB2 SER A 13 -13.401 6.005 8.361 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.782 5.580 9.352 1.00 0.00 H new ATOM 0 HG SER A 13 -13.236 3.838 9.207 1.00 0.00 H new ATOM 197 N CYS A 14 -14.432 4.497 5.132 1.00 0.00 N ATOM 198 CA CYS A 14 -13.775 4.286 3.833 1.00 0.00 C ATOM 199 C CYS A 14 -12.231 4.347 3.937 1.00 0.00 C ATOM 200 O CYS A 14 -11.600 5.374 3.664 1.00 0.00 O ATOM 201 CB CYS A 14 -14.370 5.202 2.760 1.00 0.00 C ATOM 202 SG CYS A 14 -16.127 4.939 2.375 1.00 0.00 S ATOM 0 H CYS A 14 -14.982 3.684 5.408 1.00 0.00 H new ATOM 0 HA CYS A 14 -13.986 3.267 3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.239 6.236 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.794 5.076 1.843 1.00 0.00 H new ATOM 207 N THR A 15 -11.620 3.230 4.351 1.00 0.00 N ATOM 208 CA THR A 15 -10.228 3.153 4.830 1.00 0.00 C ATOM 209 C THR A 15 -9.448 1.991 4.229 1.00 0.00 C ATOM 210 O THR A 15 -10.022 1.147 3.547 1.00 0.00 O ATOM 211 CB THR A 15 -10.243 2.980 6.348 1.00 0.00 C ATOM 212 OG1 THR A 15 -11.144 1.977 6.749 1.00 0.00 O ATOM 213 CG2 THR A 15 -10.593 4.278 7.076 1.00 0.00 C ATOM 0 H THR A 15 -12.092 2.326 4.364 1.00 0.00 H new ATOM 0 HA THR A 15 -9.734 4.075 4.523 1.00 0.00 H new ATOM 0 HB THR A 15 -9.230 2.686 6.622 1.00 0.00 H new ATOM 0 HG1 THR A 15 -11.126 1.892 7.725 1.00 0.00 H new ATOM 0 HG21 THR A 15 -10.591 4.104 8.152 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.856 5.043 6.831 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.582 4.614 6.765 1.00 0.00 H new ATOM 221 N VAL A 16 -8.138 1.934 4.482 1.00 0.00 N ATOM 222 CA VAL A 16 -7.126 0.959 4.044 1.00 0.00 C ATOM 223 C VAL A 16 -7.668 -0.349 3.453 1.00 0.00 C ATOM 224 O VAL A 16 -8.175 -1.236 4.142 1.00 0.00 O ATOM 225 CB VAL A 16 -6.141 0.687 5.224 1.00 0.00 C ATOM 226 CG1 VAL A 16 -5.330 -0.614 5.142 1.00 0.00 C ATOM 227 CG2 VAL A 16 -5.130 1.829 5.387 1.00 0.00 C ATOM 0 H VAL A 16 -7.708 2.651 5.066 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.609 1.418 3.201 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.815 0.601 6.076 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.682 -0.694 6.015 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.010 -1.466 5.115 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.722 -0.607 4.238 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.460 1.606 6.217 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.549 1.934 4.471 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.661 2.759 5.589 1.00 0.00 H new ATOM 237 N ASP A 17 -7.434 -0.504 2.152 1.00 0.00 N ATOM 238 CA ASP A 17 -6.646 -1.634 1.619 1.00 0.00 C ATOM 239 C ASP A 17 -5.139 -1.265 1.434 1.00 0.00 C ATOM 240 O ASP A 17 -4.275 -2.142 1.475 1.00 0.00 O ATOM 241 CB ASP A 17 -7.271 -2.089 0.289 1.00 0.00 C ATOM 242 CG ASP A 17 -6.596 -3.358 -0.283 1.00 0.00 C ATOM 243 OD1 ASP A 17 -6.866 -4.461 0.260 1.00 0.00 O ATOM 244 OD2 ASP A 17 -5.847 -3.257 -1.282 1.00 0.00 O ATOM 0 H ASP A 17 -7.777 0.138 1.437 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.675 -2.451 2.340 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.333 -2.283 0.439 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.194 -1.282 -0.439 1.00 0.00 H new ATOM 249 N TRP A 18 -4.824 0.033 1.271 1.00 0.00 N ATOM 250 CA TRP A 18 -3.520 0.610 0.861 1.00 0.00 C ATOM 251 C TRP A 18 -2.346 0.374 1.808 1.00 0.00 C ATOM 252 O TRP A 18 -1.186 0.480 1.398 1.00 0.00 O ATOM 253 CB TRP A 18 -3.682 2.126 0.592 1.00 0.00 C ATOM 254 CG TRP A 18 -3.986 3.033 1.763 1.00 0.00 C ATOM 255 CD1 TRP A 18 -5.205 3.562 2.047 1.00 0.00 C ATOM 256 CD2 TRP A 18 -3.081 3.578 2.790 1.00 0.00 C ATOM 257 NE1 TRP A 18 -5.111 4.401 3.145 1.00 0.00 N ATOM 258 CE2 TRP A 18 -3.833 4.451 3.641 1.00 0.00 C ATOM 259 CE3 TRP A 18 -1.711 3.427 3.089 1.00 0.00 C ATOM 260 CZ2 TRP A 18 -3.254 5.149 4.715 1.00 0.00 C ATOM 261 CZ3 TRP A 18 -1.118 4.127 4.159 1.00 0.00 C ATOM 262 CH2 TRP A 18 -1.883 4.992 4.966 1.00 0.00 C ATOM 0 H TRP A 18 -5.519 0.762 1.432 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.252 0.065 -0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.763 2.481 0.126 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -4.479 2.250 -0.141 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -6.113 3.358 1.498 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.897 4.919 3.537 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -1.106 2.764 2.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.855 5.796 5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.065 3.999 4.363 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.415 5.533 5.776 1.00 0.00 H new ATOM 273 N GLY A 19 -2.602 0.051 3.072 1.00 0.00 N ATOM 274 CA GLY A 19 -1.602 -0.065 4.150 1.00 0.00 C ATOM 275 C GLY A 19 -0.427 -0.981 3.798 1.00 0.00 C ATOM 276 O GLY A 19 0.718 -0.665 4.076 1.00 0.00 O ATOM 0 H GLY A 19 -3.549 -0.147 3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.220 0.928 4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.090 -0.443 5.048 1.00 0.00 H new ATOM 280 N THR A 20 -0.696 -2.099 3.122 1.00 0.00 N ATOM 281 CA THR A 20 0.302 -3.084 2.673 1.00 0.00 C ATOM 282 C THR A 20 1.228 -2.493 1.603 1.00 0.00 C ATOM 283 O THR A 20 2.449 -2.639 1.694 1.00 0.00 O ATOM 284 CB THR A 20 -0.373 -4.361 2.128 1.00 0.00 C ATOM 285 OG1 THR A 20 -1.219 -4.892 3.121 1.00 0.00 O ATOM 286 CG2 THR A 20 0.628 -5.458 1.747 1.00 0.00 C ATOM 0 H THR A 20 -1.647 -2.357 2.860 1.00 0.00 H new ATOM 0 HA THR A 20 0.900 -3.350 3.545 1.00 0.00 H new ATOM 0 HB THR A 20 -0.916 -4.067 1.230 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.653 -5.703 2.782 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.089 -6.328 1.371 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.299 -5.085 0.973 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.208 -5.742 2.625 1.00 0.00 H new ATOM 294 N ALA A 21 0.670 -1.797 0.614 1.00 0.00 N ATOM 295 CA ALA A 21 1.396 -1.136 -0.464 1.00 0.00 C ATOM 296 C ALA A 21 2.438 -0.127 0.042 1.00 0.00 C ATOM 297 O ALA A 21 3.634 -0.276 -0.224 1.00 0.00 O ATOM 298 CB ALA A 21 0.415 -0.463 -1.442 1.00 0.00 C ATOM 0 H ALA A 21 -0.340 -1.675 0.541 1.00 0.00 H new ATOM 0 HA ALA A 21 1.950 -1.913 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.974 0.025 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.246 -1.216 -1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.179 0.279 -0.909 1.00 0.00 H new ATOM 304 N ILE A 22 2.000 0.866 0.830 1.00 0.00 N ATOM 305 CA ILE A 22 2.856 1.857 1.460 1.00 0.00 C ATOM 306 C ILE A 22 3.799 1.233 2.510 1.00 0.00 C ATOM 307 O ILE A 22 4.934 1.686 2.681 1.00 0.00 O ATOM 308 CB ILE A 22 1.989 2.978 2.068 1.00 0.00 C ATOM 309 CG1 ILE A 22 1.019 3.589 1.018 1.00 0.00 C ATOM 310 CG2 ILE A 22 2.844 4.085 2.693 1.00 0.00 C ATOM 311 CD1 ILE A 22 1.673 4.286 -0.179 1.00 0.00 C ATOM 0 H ILE A 22 1.012 0.997 1.047 1.00 0.00 H new ATOM 0 HA ILE A 22 3.501 2.286 0.694 1.00 0.00 H new ATOM 0 HB ILE A 22 1.397 2.514 2.857 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.375 2.794 0.642 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.375 4.308 1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.195 4.855 3.110 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.462 3.664 3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.484 4.525 1.929 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.899 4.672 -0.843 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.293 5.110 0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.293 3.572 -0.721 1.00 0.00 H new ATOM 323 N GLY A 23 3.390 0.150 3.179 1.00 0.00 N ATOM 324 CA GLY A 23 4.244 -0.591 4.102 1.00 0.00 C ATOM 325 C GLY A 23 5.437 -1.252 3.416 1.00 0.00 C ATOM 326 O GLY A 23 6.584 -1.132 3.871 1.00 0.00 O ATOM 0 H GLY A 23 2.450 -0.236 3.092 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.607 0.086 4.875 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.650 -1.356 4.602 1.00 0.00 H new ATOM 330 N CYS A 24 5.186 -1.950 2.300 1.00 0.00 N ATOM 331 CA CYS A 24 6.200 -2.543 1.417 1.00 0.00 C ATOM 332 C CYS A 24 7.223 -1.481 0.946 1.00 0.00 C ATOM 333 O CYS A 24 8.402 -1.572 1.321 1.00 0.00 O ATOM 334 CB CYS A 24 5.500 -3.269 0.253 1.00 0.00 C ATOM 335 SG CYS A 24 4.652 -4.826 0.677 1.00 0.00 S ATOM 0 H CYS A 24 4.235 -2.124 1.975 1.00 0.00 H new ATOM 0 HA CYS A 24 6.780 -3.284 1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.770 -2.589 -0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.243 -3.481 -0.516 1.00 0.00 H new ATOM 340 N ILE A 25 6.764 -0.449 0.201 1.00 0.00 N ATOM 341 CA ILE A 25 7.466 0.816 -0.084 1.00 0.00 C ATOM 342 C ILE A 25 8.344 1.266 1.092 1.00 0.00 C ATOM 343 O ILE A 25 9.565 1.268 0.952 1.00 0.00 O ATOM 344 CB ILE A 25 6.453 1.898 -0.521 1.00 0.00 C ATOM 345 CG1 ILE A 25 6.000 1.592 -1.960 1.00 0.00 C ATOM 346 CG2 ILE A 25 7.002 3.335 -0.404 1.00 0.00 C ATOM 347 CD1 ILE A 25 4.758 2.335 -2.404 1.00 0.00 C ATOM 0 H ILE A 25 5.845 -0.482 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 25 8.153 0.650 -0.914 1.00 0.00 H new ATOM 0 HB ILE A 25 5.604 1.860 0.161 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.815 1.834 -2.642 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.817 0.521 -2.049 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.239 4.043 -0.727 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.271 3.539 0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.885 3.440 -1.035 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.515 2.057 -3.429 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.925 2.075 -1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.938 3.409 -2.353 1.00 0.00 H new ATOM 359 N GLY A 26 7.772 1.630 2.248 1.00 0.00 N ATOM 360 CA GLY A 26 8.510 2.249 3.359 1.00 0.00 C ATOM 361 C GLY A 26 9.735 1.458 3.849 1.00 0.00 C ATOM 362 O GLY A 26 10.854 1.984 3.932 1.00 0.00 O ATOM 0 H GLY A 26 6.778 1.503 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.838 3.241 3.049 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.827 2.386 4.197 1.00 0.00 H new ATOM 366 N ASN A 27 9.515 0.173 4.153 1.00 0.00 N ATOM 367 CA ASN A 27 10.538 -0.736 4.666 1.00 0.00 C ATOM 368 C ASN A 27 11.716 -0.944 3.684 1.00 0.00 C ATOM 369 O ASN A 27 12.853 -0.532 3.945 1.00 0.00 O ATOM 370 CB ASN A 27 9.842 -2.055 5.048 1.00 0.00 C ATOM 371 CG ASN A 27 10.803 -3.084 5.614 1.00 0.00 C ATOM 372 OD1 ASN A 27 11.577 -2.816 6.520 1.00 0.00 O ATOM 373 ND2 ASN A 27 10.824 -4.283 5.086 1.00 0.00 N ATOM 0 H ASN A 27 8.602 -0.269 4.046 1.00 0.00 H new ATOM 0 HA ASN A 27 11.005 -0.295 5.547 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.063 -1.850 5.782 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.350 -2.469 4.168 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.482 -4.981 5.432 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.182 -4.518 4.329 1.00 0.00 H new ATOM 380 N ASN A 28 11.463 -1.569 2.528 1.00 0.00 N ATOM 381 CA ASN A 28 12.536 -1.909 1.606 1.00 0.00 C ATOM 382 C ASN A 28 13.005 -0.721 0.751 1.00 0.00 C ATOM 383 O ASN A 28 14.102 -0.805 0.210 1.00 0.00 O ATOM 384 CB ASN A 28 12.213 -3.168 0.778 1.00 0.00 C ATOM 385 CG ASN A 28 13.409 -4.083 0.605 1.00 0.00 C ATOM 386 OD1 ASN A 28 13.471 -5.180 1.147 1.00 0.00 O ATOM 387 ND2 ASN A 28 14.398 -3.663 -0.155 1.00 0.00 N ATOM 0 H ASN A 28 10.531 -1.845 2.217 1.00 0.00 H new ATOM 0 HA ASN A 28 13.398 -2.164 2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 28 11.407 -3.719 1.263 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.847 -2.867 -0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.219 -4.251 -0.294 1.00 0.00 H new ATOM 0 HD22 ASN A 28 14.343 -2.749 -0.605 1.00 0.00 H new ATOM 394 N ALA A 29 12.287 0.416 0.679 1.00 0.00 N ATOM 395 CA ALA A 29 12.913 1.655 0.237 1.00 0.00 C ATOM 396 C ALA A 29 14.007 2.126 1.178 1.00 0.00 C ATOM 397 O ALA A 29 15.060 2.495 0.677 1.00 0.00 O ATOM 398 CB ALA A 29 11.961 2.834 0.044 1.00 0.00 C ATOM 0 H ALA A 29 11.298 0.493 0.917 1.00 0.00 H new ATOM 0 HA ALA A 29 13.318 1.373 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.525 3.707 -0.285 1.00 0.00 H new ATOM 0 HB2 ALA A 29 11.214 2.579 -0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.464 3.058 0.988 1.00 0.00 H new ATOM 404 N ALA A 30 13.812 2.151 2.501 1.00 0.00 N ATOM 405 CA ALA A 30 14.911 2.606 3.359 1.00 0.00 C ATOM 406 C ALA A 30 16.123 1.659 3.339 1.00 0.00 C ATOM 407 O ALA A 30 17.248 2.108 3.556 1.00 0.00 O ATOM 408 CB ALA A 30 14.391 2.854 4.774 1.00 0.00 C ATOM 0 H ALA A 30 12.954 1.878 2.981 1.00 0.00 H new ATOM 0 HA ALA A 30 15.283 3.547 2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 30 15.210 3.192 5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.614 3.618 4.747 1.00 0.00 H new ATOM 0 HB3 ALA A 30 13.977 1.929 5.177 1.00 0.00 H new ATOM 414 N ALA A 31 15.919 0.364 3.019 1.00 0.00 N ATOM 415 CA ALA A 31 17.003 -0.548 2.625 1.00 0.00 C ATOM 416 C ALA A 31 17.664 -0.169 1.270 1.00 0.00 C ATOM 417 O ALA A 31 18.894 -0.104 1.189 1.00 0.00 O ATOM 418 CB ALA A 31 16.481 -1.987 2.601 1.00 0.00 C ATOM 0 H ALA A 31 14.998 -0.074 3.028 1.00 0.00 H new ATOM 0 HA ALA A 31 17.791 -0.456 3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 31 17.286 -2.661 2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 31 16.121 -2.260 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 31 15.664 -2.066 1.884 1.00 0.00 H new ATOM 424 N ASN A 32 16.860 0.074 0.213 1.00 0.00 N ATOM 425 CA ASN A 32 17.299 0.398 -1.161 1.00 0.00 C ATOM 426 C ASN A 32 18.005 1.774 -1.299 1.00 0.00 C ATOM 427 O ASN A 32 19.042 1.913 -1.957 1.00 0.00 O ATOM 428 CB ASN A 32 16.081 0.382 -2.103 1.00 0.00 C ATOM 429 CG ASN A 32 15.548 -1.009 -2.413 1.00 0.00 C ATOM 430 OD1 ASN A 32 16.240 -2.005 -2.343 1.00 0.00 O ATOM 431 ND2 ASN A 32 14.300 -1.093 -2.823 1.00 0.00 N ATOM 0 H ASN A 32 15.844 0.049 0.298 1.00 0.00 H new ATOM 0 HA ASN A 32 18.033 -0.363 -1.426 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.282 0.973 -1.655 1.00 0.00 H new ATOM 0 HB3 ASN A 32 16.353 0.871 -3.038 1.00 0.00 H new ATOM 0 HD21 ASN A 32 13.909 -1.998 -3.084 1.00 0.00 H new ATOM 0 HD22 ASN A 32 13.724 -0.253 -2.880 1.00 0.00 H new ATOM 438 N TRP A 33 17.355 2.814 -0.778 1.00 0.00 N ATOM 439 CA TRP A 33 17.192 4.152 -1.356 1.00 0.00 C ATOM 440 C TRP A 33 16.214 4.991 -0.491 1.00 0.00 C ATOM 441 O TRP A 33 16.432 5.227 0.695 1.00 0.00 O ATOM 442 CB TRP A 33 16.704 3.968 -2.823 1.00 0.00 C ATOM 443 CG TRP A 33 16.515 5.178 -3.713 1.00 0.00 C ATOM 444 CD1 TRP A 33 15.929 5.161 -4.922 1.00 0.00 C ATOM 445 CD2 TRP A 33 16.900 6.575 -3.502 1.00 0.00 C ATOM 446 NE1 TRP A 33 15.991 6.410 -5.506 1.00 0.00 N ATOM 447 CE2 TRP A 33 16.615 7.319 -4.684 1.00 0.00 C ATOM 448 CE3 TRP A 33 17.428 7.302 -2.429 1.00 0.00 C ATOM 449 CZ2 TRP A 33 16.910 8.687 -4.816 1.00 0.00 C ATOM 450 CZ3 TRP A 33 17.745 8.670 -2.530 1.00 0.00 C ATOM 451 CH2 TRP A 33 17.500 9.358 -3.737 1.00 0.00 C ATOM 0 H TRP A 33 16.893 2.740 0.128 1.00 0.00 H new ATOM 0 HA TRP A 33 18.131 4.705 -1.366 1.00 0.00 H new ATOM 0 HB2 TRP A 33 17.413 3.307 -3.321 1.00 0.00 H new ATOM 0 HB3 TRP A 33 15.750 3.441 -2.784 1.00 0.00 H new ATOM 0 HD1 TRP A 33 15.473 4.292 -5.373 1.00 0.00 H new ATOM 0 HE1 TRP A 33 15.621 6.631 -6.430 1.00 0.00 H new ATOM 0 HE3 TRP A 33 17.598 6.796 -1.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 16.686 9.212 -5.733 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 18.174 9.191 -1.687 1.00 0.00 H new ATOM 0 HH2 TRP A 33 17.767 10.400 -3.829 1.00 0.00 H new ATOM 462 N ALA A 34 15.138 5.465 -1.132 1.00 0.00 N ATOM 463 CA ALA A 34 14.047 6.349 -0.730 1.00 0.00 C ATOM 464 C ALA A 34 12.728 5.921 -1.416 1.00 0.00 C ATOM 465 O ALA A 34 11.660 5.975 -0.795 1.00 0.00 O ATOM 466 CB ALA A 34 14.415 7.772 -1.149 1.00 0.00 C ATOM 0 H ALA A 34 14.998 5.187 -2.103 1.00 0.00 H new ATOM 0 HA ALA A 34 13.900 6.296 0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.616 8.455 -0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.341 8.068 -0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.551 7.809 -2.230 1.00 0.00 H new ATOM 472 N THR A 35 12.821 5.418 -2.655 1.00 0.00 N ATOM 473 CA THR A 35 11.915 4.459 -3.338 1.00 0.00 C ATOM 474 C THR A 35 12.607 3.770 -4.517 1.00 0.00 C ATOM 475 O THR A 35 12.604 4.278 -5.638 1.00 0.00 O ATOM 476 CB THR A 35 10.584 5.102 -3.829 1.00 0.00 C ATOM 477 OG1 THR A 35 10.691 6.495 -4.082 1.00 0.00 O ATOM 478 CG2 THR A 35 9.396 4.847 -2.899 1.00 0.00 C ATOM 0 H THR A 35 13.594 5.689 -3.263 1.00 0.00 H new ATOM 0 HA THR A 35 11.663 3.720 -2.578 1.00 0.00 H new ATOM 0 HB THR A 35 10.389 4.593 -4.773 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.826 6.839 -4.388 1.00 0.00 H new ATOM 0 HG21 THR A 35 8.505 5.325 -3.307 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.225 3.774 -2.813 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.610 5.260 -1.913 1.00 0.00 H new ATOM 486 N GLY A 36 13.174 2.578 -4.304 1.00 0.00 N ATOM 487 CA GLY A 36 13.117 1.568 -5.371 1.00 0.00 C ATOM 488 C GLY A 36 14.370 1.450 -6.213 1.00 0.00 C ATOM 489 O GLY A 36 14.288 1.130 -7.394 1.00 0.00 O ATOM 0 H GLY A 36 13.655 2.295 -3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.908 0.598 -4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.278 1.802 -6.027 1.00 0.00 H new ATOM 493 N GLY A 37 15.547 1.602 -5.609 1.00 0.00 N ATOM 494 CA GLY A 37 16.814 1.096 -6.175 1.00 0.00 C ATOM 495 C GLY A 37 16.760 -0.412 -6.509 1.00 0.00 C ATOM 496 O GLY A 37 17.595 -0.881 -7.282 1.00 0.00 O ATOM 0 H GLY A 37 15.658 2.078 -4.714 1.00 0.00 H new ATOM 0 HA2 GLY A 37 17.052 1.656 -7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 37 17.622 1.278 -5.466 1.00 0.00 H new ATOM 500 N ASN A 38 15.794 -1.159 -5.955 1.00 0.00 N ATOM 501 CA ASN A 38 15.440 -2.526 -6.372 1.00 0.00 C ATOM 502 C ASN A 38 13.961 -2.874 -6.124 1.00 0.00 C ATOM 503 O ASN A 38 13.296 -2.251 -5.294 1.00 0.00 O ATOM 504 CB ASN A 38 16.368 -3.518 -5.630 1.00 0.00 C ATOM 505 CG ASN A 38 16.240 -4.973 -6.068 1.00 0.00 C ATOM 506 OD1 ASN A 38 16.120 -5.300 -7.239 1.00 0.00 O ATOM 507 ND2 ASN A 38 16.179 -5.864 -5.108 1.00 0.00 N ATOM 0 H ASN A 38 15.220 -0.820 -5.182 1.00 0.00 H new ATOM 0 HA ASN A 38 15.581 -2.598 -7.450 1.00 0.00 H new ATOM 0 HB2 ASN A 38 17.401 -3.201 -5.773 1.00 0.00 H new ATOM 0 HB3 ASN A 38 16.160 -3.456 -4.562 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.029 -6.847 -5.334 1.00 0.00 H new ATOM 0 HD22 ASN A 38 16.281 -5.574 -4.136 1.00 0.00 H new ATOM 514 N ALA A 39 13.474 -3.971 -6.714 1.00 0.00 N ATOM 515 CA ALA A 39 12.169 -4.607 -6.479 1.00 0.00 C ATOM 516 C ALA A 39 12.112 -5.435 -5.161 1.00 0.00 C ATOM 517 O ALA A 39 11.228 -6.292 -4.995 1.00 0.00 O ATOM 518 CB ALA A 39 11.885 -5.475 -7.718 1.00 0.00 C ATOM 0 H ALA A 39 14.017 -4.474 -7.416 1.00 0.00 H new ATOM 0 HA ALA A 39 11.402 -3.844 -6.343 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.923 -5.975 -7.600 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.859 -4.844 -8.606 1.00 0.00 H new ATOM 0 HB3 ALA A 39 12.671 -6.222 -7.827 1.00 0.00 H new ATOM 524 N GLY A 40 13.028 -5.147 -4.234 1.00 0.00 N ATOM 525 CA GLY A 40 13.205 -5.794 -2.937 1.00 0.00 C ATOM 526 C GLY A 40 11.951 -5.847 -2.074 1.00 0.00 C ATOM 527 O GLY A 40 11.769 -6.827 -1.350 1.00 0.00 O ATOM 0 H GLY A 40 13.711 -4.404 -4.382 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.561 -6.811 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 40 13.985 -5.268 -2.387 1.00 0.00 H new ATOM 531 N TRP A 41 11.074 -4.841 -2.179 1.00 0.00 N ATOM 532 CA TRP A 41 9.659 -5.008 -1.825 1.00 0.00 C ATOM 533 C TRP A 41 8.778 -5.280 -3.039 1.00 0.00 C ATOM 534 O TRP A 41 7.771 -5.941 -2.868 1.00 0.00 O ATOM 535 CB TRP A 41 9.099 -3.765 -1.134 1.00 0.00 C ATOM 536 CG TRP A 41 8.449 -2.737 -1.983 1.00 0.00 C ATOM 537 CD1 TRP A 41 7.266 -2.867 -2.648 1.00 0.00 C ATOM 538 CD2 TRP A 41 8.997 -1.470 -2.378 1.00 0.00 C ATOM 539 NE1 TRP A 41 7.051 -1.719 -3.381 1.00 0.00 N ATOM 540 CE2 TRP A 41 8.109 -0.841 -3.290 1.00 0.00 C ATOM 541 CE3 TRP A 41 10.215 -0.859 -2.094 1.00 0.00 C ATOM 542 CZ2 TRP A 41 8.446 0.377 -3.922 1.00 0.00 C ATOM 543 CZ3 TRP A 41 10.537 0.372 -2.675 1.00 0.00 C ATOM 544 CH2 TRP A 41 9.664 0.995 -3.591 1.00 0.00 C ATOM 0 H TRP A 41 11.318 -3.906 -2.505 1.00 0.00 H new ATOM 0 HA TRP A 41 9.637 -5.866 -1.154 1.00 0.00 H new ATOM 0 HB2 TRP A 41 8.373 -4.093 -0.390 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.915 -3.286 -0.593 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.609 -3.723 -2.608 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.208 -1.541 -3.927 1.00 0.00 H new ATOM 0 HE3 TRP A 41 10.914 -1.337 -1.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.780 0.824 -4.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 11.469 0.853 -2.418 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.930 1.942 -4.036 1.00 0.00 H new ATOM 555 N ASN A 42 9.051 -4.630 -4.181 1.00 0.00 N ATOM 556 CA ASN A 42 8.158 -4.474 -5.350 1.00 0.00 C ATOM 557 C ASN A 42 7.637 -5.763 -5.997 1.00 0.00 C ATOM 558 O ASN A 42 6.806 -5.720 -6.916 1.00 0.00 O ATOM 559 CB ASN A 42 8.724 -3.454 -6.374 1.00 0.00 C ATOM 560 CG ASN A 42 7.614 -2.591 -6.942 1.00 0.00 C ATOM 561 OD1 ASN A 42 7.037 -2.842 -7.983 1.00 0.00 O ATOM 562 ND2 ASN A 42 7.280 -1.539 -6.205 1.00 0.00 N ATOM 0 H ASN A 42 9.951 -4.172 -4.326 1.00 0.00 H new ATOM 0 HA ASN A 42 7.245 -4.054 -4.927 1.00 0.00 H new ATOM 0 HB2 ASN A 42 9.471 -2.823 -5.892 1.00 0.00 H new ATOM 0 HB3 ASN A 42 9.228 -3.984 -7.182 1.00 0.00 H new ATOM 0 HD21 ASN A 42 6.526 -0.922 -6.508 1.00 0.00 H new ATOM 0 HD22 ASN A 42 7.777 -1.347 -5.335 1.00 0.00 H new ATOM 569 N LYS A 43 7.989 -6.919 -5.432 1.00 0.00 N ATOM 570 CA LYS A 43 7.051 -8.052 -5.324 1.00 0.00 C ATOM 571 C LYS A 43 5.584 -7.716 -4.951 1.00 0.00 C ATOM 572 O LYS A 43 4.667 -8.285 -5.552 1.00 0.00 O ATOM 573 CB LYS A 43 7.553 -9.190 -4.423 1.00 0.00 C ATOM 574 CG LYS A 43 8.004 -8.942 -2.984 1.00 0.00 C ATOM 575 CD LYS A 43 9.467 -8.532 -2.825 1.00 0.00 C ATOM 576 CE LYS A 43 10.401 -9.730 -3.038 1.00 0.00 C ATOM 577 NZ LYS A 43 11.826 -9.327 -2.978 1.00 0.00 N ATOM 0 H LYS A 43 8.913 -7.101 -5.041 1.00 0.00 H new ATOM 0 HA LYS A 43 7.028 -8.387 -6.361 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.756 -9.932 -4.380 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.393 -9.654 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.376 -8.163 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.832 -9.849 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.708 -7.747 -3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.625 -8.115 -1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.204 -10.486 -2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.192 -10.188 -4.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.382 -10.082 -2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 12.181 -9.164 -3.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.916 -8.452 -2.423 1.00 0.00 H new ATOM 591 N CYS A 44 5.353 -6.854 -3.962 1.00 0.00 N ATOM 592 CA CYS A 44 4.027 -6.517 -3.428 1.00 0.00 C ATOM 593 C CYS A 44 3.054 -5.994 -4.518 1.00 0.00 C ATOM 594 O CYS A 44 3.400 -5.039 -5.248 1.00 0.00 O ATOM 595 CB CYS A 44 4.131 -5.543 -2.239 1.00 0.00 C ATOM 596 SG CYS A 44 5.132 -6.104 -0.832 1.00 0.00 S ATOM 597 OXT CYS A 44 1.934 -6.536 -4.625 1.00 0.00 O ATOM 0 H CYS A 44 6.107 -6.352 -3.492 1.00 0.00 H new ATOM 0 HA CYS A 44 3.595 -7.447 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.545 -4.602 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.124 -5.331 -1.880 1.00 0.00 H new TER 602 CYS A 44