USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 1 LYS N :NH3+ 141:sc= -0.154 (180deg=-1.54) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= -0.103 USER MOD Single : A 5 ASN : amide:sc= -0.332 X(o=-0.33,f=-0.34) USER MOD Single : A 8 HIS : no HD1:sc= -3.81 K(o=-3.8,f=-6.3!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.062 X(o=-0.062,f=-0.32) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00139 K(o=-0.0014,f=-0.64) USER MOD Single : A 31 ASN : amide:sc= -0.0302 K(o=-0.03,f=-0.92!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.414 1.960 -9.771 1.00 0.00 N ATOM 2 CA LYS A 1 7.409 2.909 -8.662 1.00 0.00 C ATOM 3 C LYS A 1 6.005 3.140 -8.154 1.00 0.00 C ATOM 4 O LYS A 1 5.039 3.221 -8.918 1.00 0.00 O ATOM 5 CB LYS A 1 8.061 4.243 -9.119 1.00 0.00 C ATOM 6 CG LYS A 1 7.169 5.067 -10.081 1.00 0.00 C ATOM 7 CD LYS A 1 7.114 4.539 -11.518 1.00 0.00 C ATOM 8 CE LYS A 1 6.661 5.668 -12.454 1.00 0.00 C ATOM 9 NZ LYS A 1 7.845 6.352 -13.004 1.00 0.00 N ATOM 0 H1 LYS A 1 8.105 2.265 -10.486 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.674 1.016 -9.419 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.467 1.921 -10.199 1.00 0.00 H new ATOM 0 HA LYS A 1 7.990 2.494 -7.838 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.289 4.847 -8.241 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.009 4.025 -9.611 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.156 5.095 -9.680 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.532 6.094 -10.100 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.094 4.171 -11.821 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.424 3.698 -11.583 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.053 5.263 -13.263 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.037 6.378 -11.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.540 7.117 -13.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.408 6.751 -12.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.423 5.671 -13.536 1.00 0.00 H new ATOM 25 N TYR A 2 5.872 3.245 -6.845 1.00 0.00 N ATOM 26 CA TYR A 2 4.591 3.569 -6.224 1.00 0.00 C ATOM 27 C TYR A 2 4.381 5.064 -6.155 1.00 0.00 C ATOM 28 O TYR A 2 5.325 5.858 -6.175 1.00 0.00 O ATOM 29 CB TYR A 2 4.517 3.012 -4.772 1.00 0.00 C ATOM 30 CG TYR A 2 4.806 1.518 -4.588 1.00 0.00 C ATOM 31 CD1 TYR A 2 4.513 0.604 -5.605 1.00 0.00 C ATOM 32 CD2 TYR A 2 5.369 1.062 -3.392 1.00 0.00 C ATOM 33 CE1 TYR A 2 4.788 -0.750 -5.427 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.642 -0.291 -3.217 1.00 0.00 C ATOM 35 CZ TYR A 2 5.351 -1.195 -4.235 1.00 0.00 C ATOM 36 OH TYR A 2 5.622 -2.524 -4.066 1.00 0.00 O ATOM 0 H TYR A 2 6.637 3.111 -6.184 1.00 0.00 H new ATOM 0 HA TYR A 2 3.819 3.111 -6.842 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.221 3.572 -4.157 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.520 3.216 -4.381 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.073 0.948 -6.529 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.593 1.763 -2.601 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.564 -1.454 -6.214 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.079 -0.639 -2.293 1.00 0.00 H new ATOM 0 HH TYR A 2 6.014 -2.668 -3.179 1.00 0.00 H new ATOM 46 N TYR A 3 3.126 5.463 -6.073 1.00 0.00 N ATOM 47 CA TYR A 3 2.766 6.863 -5.869 1.00 0.00 C ATOM 48 C TYR A 3 1.971 7.032 -4.594 1.00 0.00 C ATOM 49 O TYR A 3 1.089 7.887 -4.478 1.00 0.00 O ATOM 50 CB TYR A 3 1.910 7.395 -7.056 1.00 0.00 C ATOM 51 CG TYR A 3 2.653 7.658 -8.372 1.00 0.00 C ATOM 52 CD1 TYR A 3 3.781 6.909 -8.718 1.00 0.00 C ATOM 53 CD2 TYR A 3 2.194 8.654 -9.240 1.00 0.00 C ATOM 54 CE1 TYR A 3 4.453 7.167 -9.911 1.00 0.00 C ATOM 55 CE2 TYR A 3 2.871 8.914 -10.428 1.00 0.00 C ATOM 56 CZ TYR A 3 3.997 8.168 -10.763 1.00 0.00 C ATOM 57 OH TYR A 3 4.661 8.421 -11.931 1.00 0.00 O ATOM 0 H TYR A 3 2.327 4.833 -6.145 1.00 0.00 H new ATOM 0 HA TYR A 3 3.695 7.430 -5.803 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.114 6.677 -7.251 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.432 8.323 -6.743 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.133 6.129 -8.059 1.00 0.00 H new ATOM 0 HD2 TYR A 3 1.311 9.223 -8.988 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.327 6.590 -10.174 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.523 9.694 -11.089 1.00 0.00 H new ATOM 0 HH TYR A 3 4.213 9.149 -12.411 1.00 0.00 H new ATOM 67 N GLY A 4 2.289 6.213 -3.609 1.00 0.00 N ATOM 68 CA GLY A 4 1.608 6.229 -2.318 1.00 0.00 C ATOM 69 C GLY A 4 1.157 4.841 -1.924 1.00 0.00 C ATOM 70 O GLY A 4 1.948 3.894 -1.876 1.00 0.00 O ATOM 0 H GLY A 4 3.029 5.514 -3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.277 6.628 -1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.746 6.895 -2.366 1.00 0.00 H new ATOM 74 N ASN A 5 -0.120 4.700 -1.621 1.00 0.00 N ATOM 75 CA ASN A 5 -0.676 3.410 -1.220 1.00 0.00 C ATOM 76 C ASN A 5 -0.928 2.531 -2.423 1.00 0.00 C ATOM 77 O ASN A 5 -2.028 2.488 -2.980 1.00 0.00 O ATOM 78 CB ASN A 5 -1.991 3.629 -0.416 1.00 0.00 C ATOM 79 CG ASN A 5 -2.842 4.852 -0.771 1.00 0.00 C ATOM 80 OD1 ASN A 5 -2.698 5.931 -0.215 1.00 0.00 O ATOM 81 ND2 ASN A 5 -3.770 4.729 -1.681 1.00 0.00 N ATOM 0 H ASN A 5 -0.798 5.462 -1.643 1.00 0.00 H new ATOM 0 HA ASN A 5 0.049 2.902 -0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -2.611 2.741 -0.538 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.732 3.695 0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.361 5.526 -1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.904 3.836 -2.155 1.00 0.00 H new ATOM 88 N GLY A 6 0.098 1.805 -2.829 1.00 0.00 N ATOM 89 CA GLY A 6 0.044 0.945 -4.005 1.00 0.00 C ATOM 90 C GLY A 6 -0.609 1.621 -5.186 1.00 0.00 C ATOM 91 O GLY A 6 -1.521 1.078 -5.823 1.00 0.00 O ATOM 0 H GLY A 6 0.999 1.793 -2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.055 0.643 -4.277 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.506 0.036 -3.761 1.00 0.00 H new ATOM 95 N VAL A 7 -0.168 2.824 -5.499 1.00 0.00 N ATOM 96 CA VAL A 7 -0.643 3.532 -6.687 1.00 0.00 C ATOM 97 C VAL A 7 0.362 3.439 -7.810 1.00 0.00 C ATOM 98 O VAL A 7 1.160 4.352 -8.049 1.00 0.00 O ATOM 99 CB VAL A 7 -0.941 5.040 -6.322 1.00 0.00 C ATOM 100 CG1 VAL A 7 -1.382 5.965 -7.489 1.00 0.00 C ATOM 101 CG2 VAL A 7 -2.022 5.219 -5.228 1.00 0.00 C ATOM 0 H VAL A 7 0.520 3.338 -4.950 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.564 3.062 -7.031 1.00 0.00 H new ATOM 0 HB VAL A 7 0.048 5.343 -5.978 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.556 6.972 -7.109 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.599 5.993 -8.247 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.301 5.580 -7.931 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.170 6.281 -5.033 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.959 4.778 -5.567 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.699 4.724 -4.312 1.00 0.00 H new ATOM 111 N HIS A 8 0.332 2.334 -8.532 1.00 0.00 N ATOM 112 CA HIS A 8 1.324 2.065 -9.570 1.00 0.00 C ATOM 113 C HIS A 8 0.874 2.602 -10.909 1.00 0.00 C ATOM 114 O HIS A 8 -0.121 2.163 -11.490 1.00 0.00 O ATOM 115 CB HIS A 8 1.481 0.536 -9.635 1.00 0.00 C ATOM 116 CG HIS A 8 1.333 -0.125 -8.296 1.00 0.00 C ATOM 117 ND1 HIS A 8 0.130 -0.442 -7.671 1.00 0.00 N ATOM 118 CD2 HIS A 8 2.422 -0.502 -7.522 1.00 0.00 C ATOM 119 CE1 HIS A 8 0.598 -1.000 -6.539 1.00 0.00 C ATOM 120 NE2 HIS A 8 1.947 -1.074 -6.371 1.00 0.00 N ATOM 0 H HIS A 8 -0.370 1.602 -8.422 1.00 0.00 H new ATOM 0 HA HIS A 8 2.269 2.556 -9.335 1.00 0.00 H new ATOM 0 HB2 HIS A 8 0.737 0.128 -10.320 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.460 0.294 -10.048 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.462 -0.368 -7.782 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.077 -1.378 -5.786 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.472 -1.459 -5.586 1.00 0.00 H new ATOM 129 N CYS A 9 1.611 3.572 -11.418 1.00 0.00 N ATOM 130 CA CYS A 9 1.382 4.118 -12.752 1.00 0.00 C ATOM 131 C CYS A 9 2.245 3.419 -13.775 1.00 0.00 C ATOM 132 O CYS A 9 3.423 3.128 -13.547 1.00 0.00 O ATOM 133 CB CYS A 9 1.636 5.638 -12.709 1.00 0.00 C ATOM 134 SG CYS A 9 0.302 6.488 -11.835 1.00 0.00 S ATOM 0 H CYS A 9 2.388 4.007 -10.921 1.00 0.00 H new ATOM 0 HA CYS A 9 0.350 3.946 -13.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.586 5.838 -12.214 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.717 6.026 -13.724 1.00 0.00 H new ATOM 139 N THR A 10 1.663 3.128 -14.923 1.00 0.00 N ATOM 140 CA THR A 10 2.354 2.384 -15.973 1.00 0.00 C ATOM 141 C THR A 10 2.243 3.093 -17.301 1.00 0.00 C ATOM 142 O THR A 10 1.688 4.190 -17.414 1.00 0.00 O ATOM 143 CB THR A 10 1.792 0.926 -16.075 1.00 0.00 C ATOM 144 OG1 THR A 10 1.165 0.547 -14.857 1.00 0.00 O ATOM 145 CG2 THR A 10 2.826 -0.189 -16.341 1.00 0.00 C ATOM 0 H THR A 10 0.707 3.395 -15.158 1.00 0.00 H new ATOM 0 HA THR A 10 3.410 2.328 -15.709 1.00 0.00 H new ATOM 0 HB THR A 10 1.121 0.992 -16.931 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.818 -0.366 -14.938 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.318 -1.152 -16.391 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.333 0.003 -17.287 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.558 -0.206 -15.534 1.00 0.00 H new ATOM 153 N LYS A 11 2.786 2.474 -18.333 1.00 0.00 N ATOM 154 CA LYS A 11 2.658 2.984 -19.695 1.00 0.00 C ATOM 155 C LYS A 11 1.213 3.013 -20.133 1.00 0.00 C ATOM 156 O LYS A 11 0.801 3.849 -20.950 1.00 0.00 O ATOM 157 CB LYS A 11 3.514 2.113 -20.656 1.00 0.00 C ATOM 158 CG LYS A 11 2.733 1.603 -21.893 1.00 0.00 C ATOM 159 CD LYS A 11 3.475 1.744 -23.225 1.00 0.00 C ATOM 160 CE LYS A 11 3.104 0.568 -24.138 1.00 0.00 C ATOM 161 NZ LYS A 11 4.138 -0.477 -24.037 1.00 0.00 N ATOM 0 H LYS A 11 3.324 1.611 -18.258 1.00 0.00 H new ATOM 0 HA LYS A 11 3.025 4.010 -19.723 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.372 2.695 -20.993 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.905 1.257 -20.106 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.485 0.552 -21.741 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.790 2.146 -21.959 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.212 2.688 -23.703 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.551 1.762 -23.055 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.133 0.163 -23.851 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.015 0.908 -25.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.887 -1.274 -24.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.056 -0.086 -24.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.202 -0.809 -23.053 1.00 0.00 H new ATOM 175 N SER A 12 0.413 2.100 -19.616 1.00 0.00 N ATOM 176 CA SER A 12 -0.981 1.970 -20.042 1.00 0.00 C ATOM 177 C SER A 12 -1.917 2.871 -19.267 1.00 0.00 C ATOM 178 O SER A 12 -3.102 3.005 -19.618 1.00 0.00 O ATOM 179 CB SER A 12 -1.435 0.489 -19.959 1.00 0.00 C ATOM 180 OG SER A 12 -1.397 -0.028 -18.625 1.00 0.00 O ATOM 0 H SER A 12 0.698 1.433 -18.899 1.00 0.00 H new ATOM 0 HA SER A 12 -1.031 2.298 -21.080 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.449 0.402 -20.349 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.795 -0.119 -20.598 1.00 0.00 H new ATOM 0 HG SER A 12 -1.693 -0.962 -18.628 1.00 0.00 H new ATOM 186 N GLY A 13 -1.434 3.515 -18.224 1.00 0.00 N ATOM 187 CA GLY A 13 -2.253 4.434 -17.436 1.00 0.00 C ATOM 188 C GLY A 13 -2.104 4.160 -15.959 1.00 0.00 C ATOM 189 O GLY A 13 -1.624 3.105 -15.535 1.00 0.00 O ATOM 0 H GLY A 13 -0.473 3.423 -17.895 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.961 5.462 -17.650 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.299 4.333 -17.725 1.00 0.00 H new ATOM 193 N CYS A 14 -2.524 5.113 -15.148 1.00 0.00 N ATOM 194 CA CYS A 14 -2.462 4.975 -13.696 1.00 0.00 C ATOM 195 C CYS A 14 -3.582 4.098 -13.188 1.00 0.00 C ATOM 196 O CYS A 14 -4.740 4.213 -13.598 1.00 0.00 O ATOM 197 CB CYS A 14 -2.484 6.382 -13.068 1.00 0.00 C ATOM 198 SG CYS A 14 -0.901 7.219 -13.312 1.00 0.00 S ATOM 0 H CYS A 14 -2.915 5.999 -15.468 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.536 4.480 -13.405 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.285 6.972 -13.514 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.700 6.306 -12.002 1.00 0.00 H new ATOM 203 N SER A 15 -3.249 3.210 -12.269 1.00 0.00 N ATOM 204 CA SER A 15 -4.236 2.338 -11.641 1.00 0.00 C ATOM 205 C SER A 15 -3.803 1.946 -10.248 1.00 0.00 C ATOM 206 O SER A 15 -2.654 1.569 -10.003 1.00 0.00 O ATOM 207 CB SER A 15 -4.514 1.095 -12.523 1.00 0.00 C ATOM 208 OG SER A 15 -5.269 0.086 -11.842 1.00 0.00 O ATOM 0 H SER A 15 -2.295 3.070 -11.936 1.00 0.00 H new ATOM 0 HA SER A 15 -5.170 2.892 -11.549 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.054 1.404 -13.418 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.566 0.671 -12.854 1.00 0.00 H new ATOM 0 HG SER A 15 -5.417 -0.673 -12.443 1.00 0.00 H new ATOM 214 N VAL A 16 -4.723 2.043 -9.307 1.00 0.00 N ATOM 215 CA VAL A 16 -4.418 1.803 -7.900 1.00 0.00 C ATOM 216 C VAL A 16 -4.776 0.392 -7.500 1.00 0.00 C ATOM 217 O VAL A 16 -5.946 0.003 -7.445 1.00 0.00 O ATOM 218 CB VAL A 16 -5.183 2.853 -6.999 1.00 0.00 C ATOM 219 CG1 VAL A 16 -5.182 2.504 -5.491 1.00 0.00 C ATOM 220 CG2 VAL A 16 -4.685 4.323 -7.080 1.00 0.00 C ATOM 0 H VAL A 16 -5.696 2.288 -9.489 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.345 1.925 -7.751 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.180 2.783 -7.435 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.726 3.271 -4.940 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.664 1.538 -5.341 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.155 2.457 -5.129 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.286 4.948 -6.419 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.640 4.371 -6.773 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.779 4.683 -8.104 1.00 0.00 H new ATOM 230 N ASN A 17 -3.761 -0.404 -7.210 1.00 0.00 N ATOM 231 CA ASN A 17 -3.967 -1.758 -6.703 1.00 0.00 C ATOM 232 C ASN A 17 -4.531 -1.731 -5.303 1.00 0.00 C ATOM 233 O ASN A 17 -3.805 -1.636 -4.308 1.00 0.00 O ATOM 234 CB ASN A 17 -2.622 -2.543 -6.738 1.00 0.00 C ATOM 235 CG ASN A 17 -2.712 -4.061 -6.925 1.00 0.00 C ATOM 236 OD1 ASN A 17 -3.764 -4.672 -6.804 1.00 0.00 O ATOM 237 ND2 ASN A 17 -1.627 -4.724 -7.223 1.00 0.00 N ATOM 0 H ASN A 17 -2.782 -0.139 -7.316 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.690 -2.264 -7.343 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.013 -2.137 -7.545 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.090 -2.346 -5.807 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.666 -5.735 -7.351 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.740 -4.231 -7.328 1.00 0.00 H new ATOM 244 N TRP A 18 -5.844 -1.803 -5.206 1.00 0.00 N ATOM 245 CA TRP A 18 -6.541 -1.704 -3.924 1.00 0.00 C ATOM 246 C TRP A 18 -6.387 -2.930 -3.055 1.00 0.00 C ATOM 247 O TRP A 18 -6.977 -3.006 -1.959 1.00 0.00 O ATOM 248 CB TRP A 18 -8.055 -1.469 -4.211 1.00 0.00 C ATOM 249 CG TRP A 18 -8.425 0.006 -4.400 1.00 0.00 C ATOM 250 CD1 TRP A 18 -8.906 0.591 -5.590 1.00 0.00 C ATOM 251 CD2 TRP A 18 -8.274 1.042 -3.502 1.00 0.00 C ATOM 252 NE1 TRP A 18 -9.072 1.983 -5.452 1.00 0.00 N ATOM 253 CE2 TRP A 18 -8.673 2.238 -4.149 1.00 0.00 C ATOM 254 CE3 TRP A 18 -7.782 1.067 -2.171 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -8.642 3.462 -3.445 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -7.706 2.297 -1.518 1.00 0.00 C ATOM 257 CH2 TRP A 18 -8.138 3.477 -2.141 1.00 0.00 C ATOM 0 H TRP A 18 -6.463 -1.931 -6.007 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.095 -0.876 -3.373 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -8.336 -2.022 -5.107 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -8.640 -1.878 -3.387 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -9.120 0.040 -6.494 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -9.408 2.648 -6.148 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.474 0.157 -1.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.001 4.370 -3.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.308 2.342 -0.515 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.080 4.413 -1.605 1.00 0.00 H new ATOM 268 N GLY A 19 -5.629 -3.917 -3.490 1.00 0.00 N ATOM 269 CA GLY A 19 -5.336 -5.085 -2.660 1.00 0.00 C ATOM 270 C GLY A 19 -3.957 -4.995 -2.054 1.00 0.00 C ATOM 271 O GLY A 19 -3.772 -5.104 -0.836 1.00 0.00 O ATOM 0 H GLY A 19 -5.200 -3.940 -4.415 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.079 -5.166 -1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.413 -5.990 -3.262 1.00 0.00 H new ATOM 275 N GLU A 20 -2.958 -4.792 -2.892 1.00 0.00 N ATOM 276 CA GLU A 20 -1.590 -4.580 -2.416 1.00 0.00 C ATOM 277 C GLU A 20 -1.457 -3.346 -1.549 1.00 0.00 C ATOM 278 O GLU A 20 -0.500 -3.198 -0.780 1.00 0.00 O ATOM 279 CB GLU A 20 -0.656 -4.490 -3.656 1.00 0.00 C ATOM 280 CG GLU A 20 -0.161 -5.838 -4.279 1.00 0.00 C ATOM 281 CD GLU A 20 1.131 -6.457 -3.742 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.259 -6.836 -2.586 1.00 0.00 O ATOM 283 OE2 GLU A 20 2.123 -6.546 -4.672 1.00 0.00 O ATOM 0 H GLU A 20 -3.061 -4.768 -3.907 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.306 -5.420 -1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.178 -3.931 -4.432 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.220 -3.905 -3.377 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.957 -6.572 -4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.034 -5.682 -5.350 1.00 0.00 H new ATOM 291 N ALA A 21 -2.420 -2.449 -1.640 1.00 0.00 N ATOM 292 CA ALA A 21 -2.398 -1.207 -0.875 1.00 0.00 C ATOM 293 C ALA A 21 -2.957 -1.417 0.512 1.00 0.00 C ATOM 294 O ALA A 21 -2.440 -0.900 1.508 1.00 0.00 O ATOM 295 CB ALA A 21 -3.175 -0.150 -1.678 1.00 0.00 C ATOM 0 H ALA A 21 -3.237 -2.555 -2.241 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.376 -0.859 -0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.177 0.793 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.698 -0.006 -2.648 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.201 -0.487 -1.825 1.00 0.00 H new ATOM 301 N PHE A 22 -4.027 -2.187 0.603 1.00 0.00 N ATOM 302 CA PHE A 22 -4.592 -2.560 1.898 1.00 0.00 C ATOM 303 C PHE A 22 -3.577 -3.307 2.731 1.00 0.00 C ATOM 304 O PHE A 22 -3.375 -3.038 3.918 1.00 0.00 O ATOM 305 CB PHE A 22 -5.844 -3.468 1.706 1.00 0.00 C ATOM 306 CG PHE A 22 -6.188 -4.404 2.877 1.00 0.00 C ATOM 307 CD1 PHE A 22 -5.412 -5.546 3.101 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.298 -4.155 3.688 1.00 0.00 C ATOM 309 CE1 PHE A 22 -5.746 -6.433 4.118 1.00 0.00 C ATOM 310 CE2 PHE A 22 -7.627 -5.042 4.710 1.00 0.00 C ATOM 311 CZ PHE A 22 -6.853 -6.180 4.925 1.00 0.00 C ATOM 0 H PHE A 22 -4.525 -2.568 -0.201 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.877 -1.641 2.410 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.705 -2.828 1.514 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.693 -4.076 0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.549 -5.740 2.481 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.901 -3.274 3.522 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.148 -7.317 4.282 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.484 -4.847 5.337 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.111 -6.867 5.718 1.00 0.00 H new ATOM 321 N SER A 23 -2.918 -4.267 2.107 1.00 0.00 N ATOM 322 CA SER A 23 -1.869 -5.041 2.765 1.00 0.00 C ATOM 323 C SER A 23 -0.744 -4.144 3.224 1.00 0.00 C ATOM 324 O SER A 23 -0.205 -4.287 4.326 1.00 0.00 O ATOM 325 CB SER A 23 -1.354 -6.173 1.841 1.00 0.00 C ATOM 326 OG SER A 23 0.066 -6.342 1.905 1.00 0.00 O ATOM 0 H SER A 23 -3.089 -4.534 1.138 1.00 0.00 H new ATOM 0 HA SER A 23 -2.297 -5.510 3.651 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.839 -7.109 2.117 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.643 -5.955 0.813 1.00 0.00 H new ATOM 0 HG SER A 23 0.336 -7.068 1.305 1.00 0.00 H new ATOM 332 N ALA A 24 -0.362 -3.207 2.377 1.00 0.00 N ATOM 333 CA ALA A 24 0.635 -2.202 2.740 1.00 0.00 C ATOM 334 C ALA A 24 0.281 -1.547 4.055 1.00 0.00 C ATOM 335 O ALA A 24 1.095 -1.430 4.975 1.00 0.00 O ATOM 336 CB ALA A 24 0.732 -1.198 1.579 1.00 0.00 C ATOM 0 H ALA A 24 -0.725 -3.116 1.428 1.00 0.00 H new ATOM 0 HA ALA A 24 1.613 -2.659 2.892 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.470 -0.433 1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.034 -1.720 0.671 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.239 -0.728 1.422 1.00 0.00 H new ATOM 342 N GLY A 25 -0.965 -1.120 4.165 1.00 0.00 N ATOM 343 CA GLY A 25 -1.442 -0.436 5.363 1.00 0.00 C ATOM 344 C GLY A 25 -1.417 -1.359 6.560 1.00 0.00 C ATOM 345 O GLY A 25 -0.924 -1.007 7.635 1.00 0.00 O ATOM 0 H GLY A 25 -1.671 -1.234 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.820 0.437 5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.457 -0.074 5.200 1.00 0.00 H new ATOM 349 N VAL A 26 -1.937 -2.559 6.384 1.00 0.00 N ATOM 350 CA VAL A 26 -2.007 -3.552 7.452 1.00 0.00 C ATOM 351 C VAL A 26 -0.630 -3.921 7.948 1.00 0.00 C ATOM 352 O VAL A 26 -0.454 -4.281 9.122 1.00 0.00 O ATOM 353 CB VAL A 26 -2.780 -4.833 6.943 1.00 0.00 C ATOM 354 CG1 VAL A 26 -1.921 -6.122 6.937 1.00 0.00 C ATOM 355 CG2 VAL A 26 -4.079 -5.209 7.706 1.00 0.00 C ATOM 0 H VAL A 26 -2.325 -2.878 5.496 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.552 -3.118 8.291 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.038 -4.505 5.936 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.521 -6.957 6.576 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.061 -5.983 6.282 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.576 -6.334 7.949 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.515 -6.104 7.262 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.843 -5.401 8.753 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.791 -4.387 7.639 1.00 0.00 H new ATOM 365 N HIS A 27 0.363 -3.865 7.081 1.00 0.00 N ATOM 366 CA HIS A 27 1.751 -4.060 7.511 1.00 0.00 C ATOM 367 C HIS A 27 2.163 -2.924 8.423 1.00 0.00 C ATOM 368 O HIS A 27 2.921 -3.093 9.381 1.00 0.00 O ATOM 369 CB HIS A 27 2.607 -4.112 6.235 1.00 0.00 C ATOM 370 CG HIS A 27 2.510 -5.450 5.553 1.00 0.00 C ATOM 371 ND1 HIS A 27 1.580 -6.444 5.848 1.00 0.00 N ATOM 372 CD2 HIS A 27 3.362 -5.838 4.529 1.00 0.00 C ATOM 373 CE1 HIS A 27 1.950 -7.377 4.950 1.00 0.00 C ATOM 374 NE2 HIS A 27 3.001 -7.099 4.132 1.00 0.00 N ATOM 0 H HIS A 27 0.246 -3.689 6.083 1.00 0.00 H new ATOM 0 HA HIS A 27 1.879 -4.983 8.077 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.284 -3.329 5.548 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.648 -3.906 6.486 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.168 -5.249 4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.427 -8.319 4.881 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.416 -7.683 3.406 1.00 0.00 H new ATOM 383 N ARG A 28 1.664 -1.739 8.116 1.00 0.00 N ATOM 384 CA ARG A 28 1.829 -0.580 8.988 1.00 0.00 C ATOM 385 C ARG A 28 1.257 -0.857 10.358 1.00 0.00 C ATOM 386 O ARG A 28 1.986 -0.947 11.356 1.00 0.00 O ATOM 387 CB ARG A 28 1.156 0.657 8.331 1.00 0.00 C ATOM 388 CG ARG A 28 2.126 1.768 7.852 1.00 0.00 C ATOM 389 CD ARG A 28 1.405 2.870 7.058 1.00 0.00 C ATOM 390 NE ARG A 28 0.165 3.228 7.791 1.00 0.00 N ATOM 391 CZ ARG A 28 -1.037 3.416 7.265 1.00 0.00 C ATOM 392 NH1 ARG A 28 -1.307 3.318 5.998 1.00 0.00 N ATOM 393 NH2 ARG A 28 -1.997 3.716 8.068 1.00 0.00 N ATOM 0 H ARG A 28 1.137 -1.550 7.264 1.00 0.00 H new ATOM 0 HA ARG A 28 2.891 -0.372 9.118 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.569 0.319 7.477 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.458 1.092 9.046 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.622 2.211 8.715 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.904 1.325 7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.048 3.743 6.948 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.166 2.521 6.053 1.00 0.00 H new ATOM 0 HE ARG A 28 0.246 3.341 8.802 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.568 3.082 5.336 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.258 3.477 5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.817 3.801 9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.937 3.869 7.704 1.00 0.00 H new ATOM 407 N LEU A 29 -0.052 -0.982 10.446 1.00 0.00 N ATOM 408 CA LEU A 29 -0.708 -1.367 11.697 1.00 0.00 C ATOM 409 C LEU A 29 -0.077 -2.598 12.302 1.00 0.00 C ATOM 410 O LEU A 29 -0.091 -2.804 13.522 1.00 0.00 O ATOM 411 CB LEU A 29 -2.237 -1.569 11.476 1.00 0.00 C ATOM 412 CG LEU A 29 -2.912 -1.132 10.139 1.00 0.00 C ATOM 413 CD1 LEU A 29 -4.333 -1.700 9.990 1.00 0.00 C ATOM 414 CD2 LEU A 29 -2.953 0.398 10.042 1.00 0.00 C ATOM 0 H LEU A 29 -0.692 -0.824 9.667 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.570 -0.553 12.408 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.443 -2.631 11.607 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.750 -1.043 12.281 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.308 -1.538 9.327 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.760 -1.368 9.044 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.293 -2.789 10.008 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.954 -1.346 10.813 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.426 0.691 9.105 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.525 0.800 10.878 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.937 0.792 10.074 1.00 0.00 H new ATOM 426 N ALA A 30 0.483 -3.448 11.462 1.00 0.00 N ATOM 427 CA ALA A 30 1.224 -4.618 11.931 1.00 0.00 C ATOM 428 C ALA A 30 2.711 -4.345 11.975 1.00 0.00 C ATOM 429 O ALA A 30 3.544 -5.119 11.498 1.00 0.00 O ATOM 430 CB ALA A 30 0.866 -5.802 11.018 1.00 0.00 C ATOM 0 H ALA A 30 0.442 -3.355 10.447 1.00 0.00 H new ATOM 0 HA ALA A 30 0.942 -4.862 12.955 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.406 -6.690 11.346 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.206 -5.990 11.069 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.144 -5.567 9.991 1.00 0.00 H new ATOM 436 N ASN A 31 3.059 -3.219 12.575 1.00 0.00 N ATOM 437 CA ASN A 31 4.451 -2.852 12.815 1.00 0.00 C ATOM 438 C ASN A 31 4.611 -2.244 14.190 1.00 0.00 C ATOM 439 O ASN A 31 5.505 -2.598 14.964 1.00 0.00 O ATOM 440 CB ASN A 31 4.935 -1.866 11.713 1.00 0.00 C ATOM 441 CG ASN A 31 6.439 -1.575 11.657 1.00 0.00 C ATOM 442 OD1 ASN A 31 7.166 -1.708 12.630 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.962 -1.183 10.526 1.00 0.00 N ATOM 0 H ASN A 31 2.386 -2.530 12.911 1.00 0.00 H new ATOM 0 HA ASN A 31 5.066 -3.751 12.773 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.630 -2.262 10.745 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.411 -0.920 11.850 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.962 -0.993 10.465 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.370 -1.067 9.704 1.00 0.00 H new