USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 VAL N :NH3+ -139:sc= -0.669 (180deg=-0.857) USER MOD Single : A 2 SER OG : rot 110:sc= 0.75 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.63 X(o=-0.63,f=-0.13) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0.049 (180deg=0.0329) USER MOD Single : A 16 GLN : amide:sc= -0.452 X(o=-0.45,f=-0.087) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.866 0.078 -1.075 1.00 1.00 N ATOM 2 CA VAL A 1 1.818 0.190 -2.224 1.00 1.00 C ATOM 3 C VAL A 1 3.252 0.321 -1.696 1.00 1.00 C ATOM 4 O VAL A 1 3.492 0.934 -0.670 1.00 1.00 O ATOM 5 CB VAL A 1 1.472 1.419 -3.085 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.005 1.361 -3.509 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.721 2.708 -2.289 1.00 1.00 C ATOM 0 H1 VAL A 1 0.141 -0.635 -1.293 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.386 -0.206 -0.220 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.408 0.998 -0.912 1.00 1.00 H new ATOM 0 HA VAL A 1 1.736 -0.707 -2.838 1.00 1.00 H new ATOM 0 HB VAL A 1 2.107 1.415 -3.971 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.233 2.233 -4.118 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.171 0.455 -4.089 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.630 1.353 -2.623 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.473 3.571 -2.907 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.097 2.710 -1.396 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.770 2.759 -1.998 1.00 1.00 H new ATOM 19 N SER A 2 4.208 -0.240 -2.394 1.00 1.00 N ATOM 20 CA SER A 2 5.628 -0.149 -1.944 1.00 1.00 C ATOM 21 C SER A 2 6.205 1.210 -2.317 1.00 1.00 C ATOM 22 O SER A 2 5.836 1.803 -3.317 1.00 1.00 O ATOM 23 CB SER A 2 6.467 -1.246 -2.621 1.00 1.00 C ATOM 24 OG SER A 2 7.840 -0.849 -2.666 1.00 1.00 O ATOM 0 H SER A 2 4.063 -0.759 -3.260 1.00 1.00 H new ATOM 0 HA SER A 2 5.658 -0.279 -0.862 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.368 -2.183 -2.072 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.098 -1.427 -3.631 1.00 1.00 H new ATOM 0 HG SER A 2 8.361 -1.403 -2.048 1.00 1.00 H new ATOM 30 N CYS A 3 7.137 1.690 -1.534 1.00 1.00 N ATOM 31 CA CYS A 3 7.785 2.986 -1.836 1.00 1.00 C ATOM 32 C CYS A 3 9.269 2.728 -2.126 1.00 1.00 C ATOM 33 O CYS A 3 10.119 3.572 -1.902 1.00 1.00 O ATOM 34 CB CYS A 3 7.616 3.943 -0.649 1.00 1.00 C ATOM 35 SG CYS A 3 5.939 3.787 0.014 1.00 1.00 S ATOM 0 H CYS A 3 7.475 1.228 -0.690 1.00 1.00 H new ATOM 0 HA CYS A 3 7.322 3.450 -2.707 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.348 3.713 0.125 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.800 4.970 -0.966 1.00 1.00 H new ATOM 40 N GLU A 4 9.573 1.553 -2.635 1.00 1.00 N ATOM 41 CA GLU A 4 10.976 1.195 -2.963 1.00 1.00 C ATOM 42 C GLU A 4 10.984 0.366 -4.255 1.00 1.00 C ATOM 43 O GLU A 4 11.567 0.761 -5.250 1.00 1.00 O ATOM 44 CB GLU A 4 11.571 0.383 -1.808 1.00 1.00 C ATOM 45 CG GLU A 4 12.978 -0.082 -2.180 1.00 1.00 C ATOM 46 CD GLU A 4 14.011 0.945 -1.720 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.199 1.923 -2.429 1.00 1.00 O ATOM 48 OE2 GLU A 4 14.596 0.744 -0.668 1.00 1.00 O ATOM 0 H GLU A 4 8.890 0.822 -2.836 1.00 1.00 H new ATOM 0 HA GLU A 4 11.574 2.094 -3.107 1.00 1.00 H new ATOM 0 HB2 GLU A 4 11.605 0.990 -0.903 1.00 1.00 H new ATOM 0 HB3 GLU A 4 10.938 -0.478 -1.591 1.00 1.00 H new ATOM 0 HG2 GLU A 4 13.184 -1.048 -1.718 1.00 1.00 H new ATOM 0 HG3 GLU A 4 13.049 -0.223 -3.259 1.00 1.00 H new ATOM 55 N ASP A 5 10.316 -0.758 -4.250 1.00 1.00 N ATOM 56 CA ASP A 5 10.255 -1.614 -5.476 1.00 1.00 C ATOM 57 C ASP A 5 9.360 -0.938 -6.524 1.00 1.00 C ATOM 58 O ASP A 5 9.630 -0.999 -7.709 1.00 1.00 O ATOM 59 CB ASP A 5 9.675 -2.987 -5.118 1.00 1.00 C ATOM 60 CG ASP A 5 10.088 -4.013 -6.178 1.00 1.00 C ATOM 61 OD1 ASP A 5 9.375 -4.141 -7.161 1.00 1.00 O ATOM 62 OD2 ASP A 5 11.109 -4.654 -5.989 1.00 1.00 O ATOM 0 H ASP A 5 9.807 -1.123 -3.445 1.00 1.00 H new ATOM 0 HA ASP A 5 11.259 -1.741 -5.880 1.00 1.00 H new ATOM 0 HB2 ASP A 5 10.033 -3.299 -4.137 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.588 -2.929 -5.058 1.00 1.00 H new ATOM 67 N CYS A 6 8.296 -0.296 -6.087 1.00 1.00 N ATOM 68 CA CYS A 6 7.370 0.385 -7.040 1.00 1.00 C ATOM 69 C CYS A 6 8.134 1.451 -7.857 1.00 1.00 C ATOM 70 O CYS A 6 8.055 1.444 -9.071 1.00 1.00 O ATOM 71 CB CYS A 6 6.225 1.037 -6.258 1.00 1.00 C ATOM 72 SG CYS A 6 5.195 2.013 -7.378 1.00 1.00 S ATOM 0 H CYS A 6 8.033 -0.218 -5.105 1.00 1.00 H new ATOM 0 HA CYS A 6 6.960 -0.351 -7.732 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.623 0.270 -5.771 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.627 1.675 -5.471 1.00 1.00 H new ATOM 77 N PRO A 7 8.862 2.328 -7.179 1.00 1.00 N ATOM 78 CA PRO A 7 9.651 3.384 -7.849 1.00 1.00 C ATOM 79 C PRO A 7 10.871 2.792 -8.568 1.00 1.00 C ATOM 80 O PRO A 7 11.214 3.219 -9.656 1.00 1.00 O ATOM 81 CB PRO A 7 10.064 4.319 -6.707 1.00 1.00 C ATOM 82 CG PRO A 7 9.969 3.484 -5.412 1.00 1.00 C ATOM 83 CD PRO A 7 8.975 2.346 -5.703 1.00 1.00 C ATOM 0 HA PRO A 7 9.088 3.904 -8.624 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.077 4.692 -6.856 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.408 5.188 -6.659 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.945 3.086 -5.134 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.625 4.097 -4.579 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.339 1.392 -5.320 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.009 2.531 -5.232 1.00 1.00 H new ATOM 91 N GLU A 8 11.522 1.805 -7.985 1.00 1.00 N ATOM 92 CA GLU A 8 12.707 1.191 -8.666 1.00 1.00 C ATOM 93 C GLU A 8 12.254 0.543 -9.972 1.00 1.00 C ATOM 94 O GLU A 8 12.844 0.747 -11.023 1.00 1.00 O ATOM 95 CB GLU A 8 13.349 0.131 -7.760 1.00 1.00 C ATOM 96 CG GLU A 8 14.680 0.659 -7.213 1.00 1.00 C ATOM 97 CD GLU A 8 14.514 1.059 -5.744 1.00 1.00 C ATOM 98 OE1 GLU A 8 14.111 2.186 -5.496 1.00 1.00 O ATOM 99 OE2 GLU A 8 14.793 0.234 -4.891 1.00 1.00 O ATOM 0 H GLU A 8 11.285 1.405 -7.077 1.00 1.00 H new ATOM 0 HA GLU A 8 13.444 1.967 -8.874 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.677 -0.113 -6.937 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.514 -0.789 -8.321 1.00 1.00 H new ATOM 0 HG2 GLU A 8 15.451 -0.106 -7.306 1.00 1.00 H new ATOM 0 HG3 GLU A 8 15.010 1.517 -7.798 1.00 1.00 H new ATOM 106 N HIS A 9 11.191 -0.207 -9.915 1.00 1.00 N ATOM 107 CA HIS A 9 10.662 -0.856 -11.148 1.00 1.00 C ATOM 108 C HIS A 9 10.149 0.218 -12.099 1.00 1.00 C ATOM 109 O HIS A 9 10.142 0.041 -13.303 1.00 1.00 O ATOM 110 CB HIS A 9 9.528 -1.824 -10.792 1.00 1.00 C ATOM 111 CG HIS A 9 9.529 -2.978 -11.756 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.124 -2.842 -13.076 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.887 -4.294 -11.609 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.247 -4.045 -13.664 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.708 -4.967 -12.815 1.00 1.00 N ATOM 0 H HIS A 9 10.662 -0.400 -9.064 1.00 1.00 H new ATOM 0 HA HIS A 9 11.461 -1.419 -11.630 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.654 -2.189 -9.773 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.569 -1.307 -10.829 1.00 1.00 H new ATOM 0 HD2 HIS A 9 10.252 -4.741 -10.696 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.003 -4.242 -14.697 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.890 -5.952 -13.008 1.00 1.00 H new ATOM 123 N CYS A 10 9.763 1.352 -11.568 1.00 1.00 N ATOM 124 CA CYS A 10 9.302 2.465 -12.438 1.00 1.00 C ATOM 125 C CYS A 10 10.541 3.065 -13.115 1.00 1.00 C ATOM 126 O CYS A 10 10.492 3.502 -14.248 1.00 1.00 O ATOM 127 CB CYS A 10 8.598 3.533 -11.591 1.00 1.00 C ATOM 128 SG CYS A 10 7.156 4.167 -12.484 1.00 1.00 S ATOM 0 H CYS A 10 9.749 1.550 -10.568 1.00 1.00 H new ATOM 0 HA CYS A 10 8.595 2.102 -13.185 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.289 3.108 -10.636 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.287 4.348 -11.369 1.00 1.00 H new ATOM 133 N SER A 11 11.667 3.046 -12.429 1.00 1.00 N ATOM 134 CA SER A 11 12.932 3.587 -13.021 1.00 1.00 C ATOM 135 C SER A 11 13.296 2.764 -14.263 1.00 1.00 C ATOM 136 O SER A 11 13.896 3.269 -15.194 1.00 1.00 O ATOM 137 CB SER A 11 14.062 3.494 -11.991 1.00 1.00 C ATOM 138 OG SER A 11 15.030 4.500 -12.264 1.00 1.00 O ATOM 0 H SER A 11 11.760 2.677 -11.483 1.00 1.00 H new ATOM 0 HA SER A 11 12.790 4.631 -13.302 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.663 3.620 -10.984 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.525 2.508 -12.029 1.00 1.00 H new ATOM 0 HG SER A 11 15.754 4.445 -11.606 1.00 1.00 H new ATOM 144 N THR A 12 12.923 1.502 -14.266 1.00 1.00 N ATOM 145 CA THR A 12 13.212 0.594 -15.426 1.00 1.00 C ATOM 146 C THR A 12 12.993 1.324 -16.764 1.00 1.00 C ATOM 147 O THR A 12 13.814 1.236 -17.660 1.00 1.00 O ATOM 148 CB THR A 12 12.264 -0.600 -15.356 1.00 1.00 C ATOM 149 OG1 THR A 12 12.483 -1.307 -14.140 1.00 1.00 O ATOM 150 CG2 THR A 12 12.517 -1.539 -16.539 1.00 1.00 C ATOM 0 H THR A 12 12.421 1.056 -13.498 1.00 1.00 H new ATOM 0 HA THR A 12 14.252 0.271 -15.371 1.00 1.00 H new ATOM 0 HB THR A 12 11.235 -0.242 -15.395 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.874 -2.073 -14.093 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.836 -2.388 -16.481 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.349 -1.002 -17.472 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.546 -1.896 -16.506 1.00 1.00 H new ATOM 158 N GLN A 13 11.892 2.030 -16.907 1.00 1.00 N ATOM 159 CA GLN A 13 11.616 2.750 -18.192 1.00 1.00 C ATOM 160 C GLN A 13 11.635 4.272 -17.963 1.00 1.00 C ATOM 161 O GLN A 13 10.767 4.989 -18.433 1.00 1.00 O ATOM 162 CB GLN A 13 10.244 2.310 -18.725 1.00 1.00 C ATOM 163 CG GLN A 13 10.427 1.486 -20.005 1.00 1.00 C ATOM 164 CD GLN A 13 10.932 0.085 -19.651 1.00 1.00 C ATOM 165 OE1 GLN A 13 10.165 -0.756 -19.238 1.00 1.00 O ATOM 166 NE2 GLN A 13 12.199 -0.190 -19.794 1.00 1.00 N ATOM 0 H GLN A 13 11.175 2.137 -16.189 1.00 1.00 H new ATOM 0 HA GLN A 13 12.387 2.504 -18.922 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.723 1.719 -17.972 1.00 1.00 H new ATOM 0 HB3 GLN A 13 9.625 3.184 -18.929 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.481 1.417 -20.542 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.135 1.981 -20.669 1.00 1.00 H new ATOM 0 HE21 GLN A 13 12.840 0.523 -20.142 1.00 1.00 H new ATOM 0 HE22 GLN A 13 12.549 -1.118 -19.557 1.00 1.00 H new ATOM 175 N LYS A 14 12.629 4.767 -17.254 1.00 1.00 N ATOM 176 CA LYS A 14 12.725 6.241 -16.990 1.00 1.00 C ATOM 177 C LYS A 14 11.423 6.746 -16.343 1.00 1.00 C ATOM 178 O LYS A 14 10.979 7.855 -16.595 1.00 1.00 O ATOM 179 CB LYS A 14 12.976 6.978 -18.316 1.00 1.00 C ATOM 180 CG LYS A 14 14.251 7.818 -18.201 1.00 1.00 C ATOM 181 CD LYS A 14 14.095 9.101 -19.024 1.00 1.00 C ATOM 182 CE LYS A 14 14.160 8.766 -20.518 1.00 1.00 C ATOM 183 NZ LYS A 14 12.871 9.136 -21.171 1.00 1.00 N ATOM 0 H LYS A 14 13.379 4.209 -16.846 1.00 1.00 H new ATOM 0 HA LYS A 14 13.551 6.435 -16.306 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.073 6.260 -19.130 1.00 1.00 H new ATOM 0 HB3 LYS A 14 12.127 7.618 -18.555 1.00 1.00 H new ATOM 0 HG2 LYS A 14 14.444 8.064 -17.157 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.108 7.247 -18.557 1.00 1.00 H new ATOM 0 HD2 LYS A 14 13.145 9.582 -18.790 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.883 9.809 -18.765 1.00 1.00 H new ATOM 0 HE2 LYS A 14 14.984 9.305 -20.986 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.356 7.702 -20.654 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 12.892 8.846 -22.170 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 12.086 8.655 -20.687 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 12.735 10.165 -21.112 1.00 1.00 H new ATOM 197 N ALA A 15 10.813 5.936 -15.512 1.00 1.00 N ATOM 198 CA ALA A 15 9.543 6.346 -14.841 1.00 1.00 C ATOM 199 C ALA A 15 9.806 6.593 -13.348 1.00 1.00 C ATOM 200 O ALA A 15 10.722 6.032 -12.770 1.00 1.00 O ATOM 201 CB ALA A 15 8.506 5.232 -15.011 1.00 1.00 C ATOM 0 H ALA A 15 11.144 5.002 -15.269 1.00 1.00 H new ATOM 0 HA ALA A 15 9.167 7.265 -15.291 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.576 5.524 -14.524 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.323 5.064 -16.072 1.00 1.00 H new ATOM 0 HB3 ALA A 15 8.881 4.314 -14.558 1.00 1.00 H new ATOM 207 N GLN A 16 9.016 7.436 -12.724 1.00 1.00 N ATOM 208 CA GLN A 16 9.221 7.735 -11.270 1.00 1.00 C ATOM 209 C GLN A 16 7.938 7.426 -10.494 1.00 1.00 C ATOM 210 O GLN A 16 6.930 8.091 -10.652 1.00 1.00 O ATOM 211 CB GLN A 16 9.576 9.217 -11.088 1.00 1.00 C ATOM 212 CG GLN A 16 10.697 9.617 -12.057 1.00 1.00 C ATOM 213 CD GLN A 16 10.192 10.720 -12.991 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.394 11.891 -12.733 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.541 10.397 -14.075 1.00 1.00 N ATOM 0 H GLN A 16 8.237 7.930 -13.160 1.00 1.00 H new ATOM 0 HA GLN A 16 10.035 7.117 -10.892 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.695 9.834 -11.265 1.00 1.00 H new ATOM 0 HB3 GLN A 16 9.891 9.399 -10.061 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.567 9.966 -11.500 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.017 8.752 -12.638 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.370 9.416 -14.294 1.00 1.00 H new ATOM 0 HE22 GLN A 16 9.203 11.126 -14.703 1.00 1.00 H new ATOM 224 N ALA A 17 7.972 6.421 -9.650 1.00 1.00 N ATOM 225 CA ALA A 17 6.768 6.060 -8.852 1.00 1.00 C ATOM 226 C ALA A 17 6.805 6.794 -7.509 1.00 1.00 C ATOM 227 O ALA A 17 7.498 6.393 -6.589 1.00 1.00 O ATOM 228 CB ALA A 17 6.733 4.549 -8.620 1.00 1.00 C ATOM 0 H ALA A 17 8.790 5.835 -9.483 1.00 1.00 H new ATOM 0 HA ALA A 17 5.872 6.355 -9.398 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.850 4.291 -8.036 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.696 4.034 -9.580 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.628 4.243 -8.079 1.00 1.00 H new ATOM 234 N LYS A 18 6.068 7.873 -7.393 1.00 1.00 N ATOM 235 CA LYS A 18 6.056 8.644 -6.118 1.00 1.00 C ATOM 236 C LYS A 18 5.073 7.994 -5.135 1.00 1.00 C ATOM 237 O LYS A 18 3.869 8.115 -5.273 1.00 1.00 O ATOM 238 CB LYS A 18 5.638 10.093 -6.393 1.00 1.00 C ATOM 239 CG LYS A 18 6.257 11.016 -5.340 1.00 1.00 C ATOM 240 CD LYS A 18 5.275 11.206 -4.177 1.00 1.00 C ATOM 241 CE LYS A 18 4.244 12.280 -4.539 1.00 1.00 C ATOM 242 NZ LYS A 18 4.788 13.628 -4.206 1.00 1.00 N ATOM 0 H LYS A 18 5.474 8.251 -8.131 1.00 1.00 H new ATOM 0 HA LYS A 18 7.055 8.639 -5.682 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.963 10.393 -7.389 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.552 10.179 -6.372 1.00 1.00 H new ATOM 0 HG2 LYS A 18 7.191 10.591 -4.974 1.00 1.00 H new ATOM 0 HG3 LYS A 18 6.499 11.981 -5.785 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.771 10.265 -3.957 1.00 1.00 H new ATOM 0 HD3 LYS A 18 5.816 11.497 -3.276 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.005 12.225 -5.601 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.316 12.106 -3.994 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 4.087 14.356 -4.452 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 4.995 13.677 -3.188 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 5.662 13.793 -4.745 1.00 1.00 H new ATOM 256 N CYS A 19 5.586 7.311 -4.138 1.00 1.00 N ATOM 257 CA CYS A 19 4.697 6.657 -3.131 1.00 1.00 C ATOM 258 C CYS A 19 4.242 7.716 -2.117 1.00 1.00 C ATOM 259 O CYS A 19 5.039 8.251 -1.365 1.00 1.00 O ATOM 260 CB CYS A 19 5.474 5.533 -2.424 1.00 1.00 C ATOM 261 SG CYS A 19 4.944 5.396 -0.696 1.00 1.00 S ATOM 0 H CYS A 19 6.585 7.180 -3.980 1.00 1.00 H new ATOM 0 HA CYS A 19 3.822 6.225 -3.617 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.308 4.587 -2.939 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.544 5.737 -2.469 1.00 1.00 H new ATOM 266 N ASP A 20 2.968 8.034 -2.106 1.00 1.00 N ATOM 267 CA ASP A 20 2.454 9.071 -1.157 1.00 1.00 C ATOM 268 C ASP A 20 1.086 8.651 -0.611 1.00 1.00 C ATOM 269 O ASP A 20 0.198 8.284 -1.358 1.00 1.00 O ATOM 270 CB ASP A 20 2.343 10.425 -1.879 1.00 1.00 C ATOM 271 CG ASP A 20 1.436 10.303 -3.112 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.934 9.907 -4.155 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.262 10.611 -2.994 1.00 1.00 O ATOM 0 H ASP A 20 2.262 7.619 -2.714 1.00 1.00 H new ATOM 0 HA ASP A 20 3.149 9.168 -0.323 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.942 11.175 -1.198 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.334 10.765 -2.181 1.00 1.00 H new ATOM 278 N ASN A 21 0.920 8.703 0.688 1.00 1.00 N ATOM 279 CA ASN A 21 -0.374 8.297 1.309 1.00 1.00 C ATOM 280 C ASN A 21 -0.745 6.886 0.827 1.00 1.00 C ATOM 281 O ASN A 21 -1.884 6.607 0.492 1.00 1.00 O ATOM 282 CB ASN A 21 -1.466 9.300 0.906 1.00 1.00 C ATOM 283 CG ASN A 21 -2.502 9.413 2.027 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.517 8.746 2.000 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.287 10.233 3.021 1.00 1.00 N ATOM 0 H ASN A 21 1.633 9.012 1.348 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.281 8.290 2.395 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.022 10.276 0.708 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.948 8.976 -0.016 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -2.971 10.313 3.773 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.435 10.793 3.045 1.00 1.00 H new ATOM 292 N ASP A 22 0.221 6.003 0.775 1.00 1.00 N ATOM 293 CA ASP A 22 -0.018 4.606 0.300 1.00 1.00 C ATOM 294 C ASP A 22 -0.473 4.638 -1.164 1.00 1.00 C ATOM 295 O ASP A 22 -1.203 3.770 -1.614 1.00 1.00 O ATOM 296 CB ASP A 22 -1.096 3.943 1.173 1.00 1.00 C ATOM 297 CG ASP A 22 -0.838 2.434 1.254 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.051 2.031 2.095 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.435 1.708 0.475 1.00 1.00 O ATOM 0 H ASP A 22 1.185 6.196 1.048 1.00 1.00 H new ATOM 0 HA ASP A 22 0.904 4.029 0.376 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.086 4.378 2.173 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.084 4.131 0.753 1.00 1.00 H new ATOM 304 N LYS A 23 -0.043 5.630 -1.916 1.00 1.00 N ATOM 305 CA LYS A 23 -0.441 5.719 -3.355 1.00 1.00 C ATOM 306 C LYS A 23 0.802 5.897 -4.219 1.00 1.00 C ATOM 307 O LYS A 23 1.385 6.965 -4.275 1.00 1.00 O ATOM 308 CB LYS A 23 -1.385 6.914 -3.562 1.00 1.00 C ATOM 309 CG LYS A 23 -2.683 6.695 -2.779 1.00 1.00 C ATOM 310 CD LYS A 23 -3.673 5.899 -3.636 1.00 1.00 C ATOM 311 CE LYS A 23 -3.596 4.415 -3.267 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.752 3.689 -3.866 1.00 1.00 N ATOM 0 H LYS A 23 0.567 6.380 -1.591 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.955 4.801 -3.641 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -0.901 7.833 -3.231 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.606 7.035 -4.623 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.475 6.159 -1.853 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.118 7.655 -2.500 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.686 6.271 -3.479 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.444 6.033 -4.693 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.660 3.989 -3.627 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.603 4.299 -2.183 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.697 2.681 -3.614 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.640 4.089 -3.502 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.726 3.789 -4.901 1.00 1.00 H new ATOM 326 N CYS A 24 1.222 4.849 -4.886 1.00 1.00 N ATOM 327 CA CYS A 24 2.439 4.930 -5.747 1.00 1.00 C ATOM 328 C CYS A 24 2.051 5.458 -7.134 1.00 1.00 C ATOM 329 O CYS A 24 1.483 4.746 -7.943 1.00 1.00 O ATOM 330 CB CYS A 24 3.064 3.539 -5.873 1.00 1.00 C ATOM 331 SG CYS A 24 4.804 3.700 -6.337 1.00 1.00 S ATOM 0 H CYS A 24 0.769 3.935 -4.869 1.00 1.00 H new ATOM 0 HA CYS A 24 3.163 5.609 -5.297 1.00 1.00 H new ATOM 0 HB2 CYS A 24 2.977 3.002 -4.928 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.529 2.955 -6.622 1.00 1.00 H new ATOM 336 N VAL A 25 2.359 6.705 -7.410 1.00 1.00 N ATOM 337 CA VAL A 25 2.018 7.295 -8.739 1.00 1.00 C ATOM 338 C VAL A 25 3.217 7.129 -9.690 1.00 1.00 C ATOM 339 O VAL A 25 4.194 7.854 -9.613 1.00 1.00 O ATOM 340 CB VAL A 25 1.652 8.785 -8.570 1.00 1.00 C ATOM 341 CG1 VAL A 25 2.776 9.539 -7.851 1.00 1.00 C ATOM 342 CG2 VAL A 25 1.415 9.415 -9.947 1.00 1.00 C ATOM 0 H VAL A 25 2.834 7.339 -6.767 1.00 1.00 H new ATOM 0 HA VAL A 25 1.158 6.779 -9.165 1.00 1.00 H new ATOM 0 HB VAL A 25 0.744 8.854 -7.971 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.499 10.587 -7.742 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.936 9.101 -6.866 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.694 9.465 -8.434 1.00 1.00 H new ATOM 0 HG21 VAL A 25 1.157 10.467 -9.826 1.00 1.00 H new ATOM 0 HG22 VAL A 25 2.321 9.330 -10.547 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.598 8.896 -10.449 1.00 1.00 H new ATOM 352 N CYS A 26 3.145 6.164 -10.578 1.00 1.00 N ATOM 353 CA CYS A 26 4.263 5.918 -11.537 1.00 1.00 C ATOM 354 C CYS A 26 4.177 6.900 -12.711 1.00 1.00 C ATOM 355 O CYS A 26 3.182 6.964 -13.409 1.00 1.00 O ATOM 356 CB CYS A 26 4.179 4.479 -12.062 1.00 1.00 C ATOM 357 SG CYS A 26 5.569 3.515 -11.417 1.00 1.00 S ATOM 0 H CYS A 26 2.350 5.532 -10.677 1.00 1.00 H new ATOM 0 HA CYS A 26 5.213 6.065 -11.022 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.236 4.025 -11.758 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.197 4.477 -13.152 1.00 1.00 H new ATOM 362 N GLU A 27 5.221 7.669 -12.924 1.00 1.00 N ATOM 363 CA GLU A 27 5.238 8.656 -14.038 1.00 1.00 C ATOM 364 C GLU A 27 6.289 8.232 -15.078 1.00 1.00 C ATOM 365 O GLU A 27 7.461 8.519 -14.918 1.00 1.00 O ATOM 366 CB GLU A 27 5.597 10.031 -13.470 1.00 1.00 C ATOM 367 CG GLU A 27 5.194 11.111 -14.465 1.00 1.00 C ATOM 368 CD GLU A 27 6.417 11.550 -15.280 1.00 1.00 C ATOM 369 OE1 GLU A 27 7.174 12.370 -14.785 1.00 1.00 O ATOM 370 OE2 GLU A 27 6.576 11.060 -16.387 1.00 1.00 O ATOM 0 H GLU A 27 6.071 7.649 -12.361 1.00 1.00 H new ATOM 0 HA GLU A 27 4.260 8.700 -14.517 1.00 1.00 H new ATOM 0 HB2 GLU A 27 5.087 10.188 -12.520 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.667 10.086 -13.271 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.418 10.733 -15.131 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.772 11.966 -13.937 1.00 1.00 H new ATOM 377 N PRO A 28 5.838 7.557 -16.114 1.00 1.00 N ATOM 378 CA PRO A 28 6.720 7.076 -17.199 1.00 1.00 C ATOM 379 C PRO A 28 7.093 8.221 -18.151 1.00 1.00 C ATOM 380 O PRO A 28 6.235 8.906 -18.679 1.00 1.00 O ATOM 381 CB PRO A 28 5.866 6.023 -17.912 1.00 1.00 C ATOM 382 CG PRO A 28 4.392 6.355 -17.580 1.00 1.00 C ATOM 383 CD PRO A 28 4.412 7.213 -16.302 1.00 1.00 C ATOM 0 HA PRO A 28 7.666 6.677 -16.833 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.037 6.049 -18.988 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.124 5.020 -17.573 1.00 1.00 H new ATOM 0 HG2 PRO A 28 3.922 6.895 -18.402 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.815 5.443 -17.426 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.799 8.107 -16.414 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.020 6.662 -15.447 1.00 1.00 H new ATOM 391 N ILE A 29 8.371 8.421 -18.376 1.00 1.00 N ATOM 392 CA ILE A 29 8.818 9.512 -19.298 1.00 1.00 C ATOM 393 C ILE A 29 9.072 8.923 -20.698 1.00 1.00 C ATOM 394 O ILE A 29 9.899 8.028 -20.808 1.00 1.00 O ATOM 395 CB ILE A 29 10.108 10.154 -18.763 1.00 1.00 C ATOM 396 CG1 ILE A 29 9.851 10.737 -17.368 1.00 1.00 C ATOM 397 CG2 ILE A 29 10.553 11.277 -19.705 1.00 1.00 C ATOM 398 CD1 ILE A 29 11.184 11.109 -16.713 1.00 1.00 C ATOM 399 OXT ILE A 29 8.435 9.377 -21.633 1.00 1.00 O ATOM 0 H ILE A 29 9.124 7.874 -17.959 1.00 1.00 H new ATOM 0 HA ILE A 29 8.042 10.275 -19.358 1.00 1.00 H new ATOM 0 HB ILE A 29 10.889 9.396 -18.705 1.00 1.00 H new ATOM 0 HG12 ILE A 29 9.213 11.617 -17.443 1.00 1.00 H new ATOM 0 HG13 ILE A 29 9.321 10.011 -16.751 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.468 11.731 -19.324 1.00 1.00 H new ATOM 0 HG22 ILE A 29 10.738 10.867 -20.698 1.00 1.00 H new ATOM 0 HG23 ILE A 29 9.770 12.033 -19.765 1.00 1.00 H new ATOM 0 HD11 ILE A 29 10.999 11.523 -15.722 1.00 1.00 H new ATOM 0 HD12 ILE A 29 11.807 10.219 -16.624 1.00 1.00 H new ATOM 0 HD13 ILE A 29 11.696 11.850 -17.326 1.00 1.00 H new TER 411 ILE A 29