USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.57 USER MOD Single : A 13 GLN : amide:sc= -2.02 K(o=-2,f=-5.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.0601 X(o=-0.06,f=-0.011) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.924 0.653 7.321 1.00 1.00 N ATOM 24 CA GLU A 3 0.894 -0.087 6.624 1.00 1.00 C ATOM 25 C GLU A 3 -0.314 0.783 6.669 1.00 1.00 C ATOM 26 O GLU A 3 -0.410 1.643 7.556 1.00 1.00 O ATOM 27 CB GLU A 3 0.598 -1.428 7.311 1.00 1.00 C ATOM 28 CG GLU A 3 1.835 -2.193 7.758 1.00 1.00 C ATOM 29 CD GLU A 3 2.222 -1.902 9.198 1.00 1.00 C ATOM 30 OE1 GLU A 3 1.588 -1.024 9.822 1.00 1.00 O ATOM 31 OE2 GLU A 3 3.160 -2.556 9.703 1.00 1.00 O ATOM 0 HA GLU A 3 1.204 -0.323 5.606 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.035 -1.245 8.180 1.00 1.00 H new ATOM 0 HB3 GLU A 3 0.026 -2.054 6.626 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.656 -3.262 7.644 1.00 1.00 H new ATOM 0 HG3 GLU A 3 2.669 -1.938 7.104 1.00 1.00 H new ATOM 38 N ILE A 4 -1.223 0.601 5.773 1.00 1.00 N ATOM 39 CA ILE A 4 -2.433 1.364 5.838 1.00 1.00 C ATOM 40 C ILE A 4 -3.586 0.409 5.662 1.00 1.00 C ATOM 41 O ILE A 4 -3.428 -0.582 4.940 1.00 1.00 O ATOM 42 CB ILE A 4 -2.490 2.473 4.750 1.00 1.00 C ATOM 43 CG1 ILE A 4 -2.534 1.862 3.324 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.299 3.409 4.891 1.00 1.00 C ATOM 45 CD1 ILE A 4 -3.216 2.735 2.300 1.00 1.00 C ATOM 0 H ILE A 4 -1.159 -0.057 4.996 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.482 1.871 6.802 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.407 3.043 4.896 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -1.514 1.663 2.994 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -3.048 0.902 3.368 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -1.350 4.181 4.123 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -1.317 3.875 5.876 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.375 2.842 4.774 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.204 2.236 1.331 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -4.247 2.914 2.604 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.690 3.686 2.225 1.00 1.00 H new ATOM 57 N ASN A 5 -4.733 0.640 6.299 1.00 1.00 N ATOM 58 CA ASN A 5 -5.809 -0.285 6.048 1.00 1.00 C ATOM 59 C ASN A 5 -6.418 0.146 4.734 1.00 1.00 C ATOM 60 O ASN A 5 -7.080 1.180 4.639 1.00 1.00 O ATOM 61 CB ASN A 5 -6.853 -0.245 7.170 1.00 1.00 C ATOM 62 CG ASN A 5 -6.337 -0.834 8.470 1.00 1.00 C ATOM 63 OD1 ASN A 5 -5.166 -1.199 8.579 1.00 1.00 O ATOM 64 ND2 ASN A 5 -7.212 -0.932 9.466 1.00 1.00 N ATOM 0 H ASN A 5 -4.925 1.405 6.946 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.446 -1.312 6.009 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -7.159 0.787 7.340 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.741 -0.793 6.855 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -6.922 -1.322 10.363 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.173 -0.617 9.333 1.00 1.00 H new ATOM 71 N VAL A 6 -6.184 -0.671 3.722 1.00 1.00 N ATOM 72 CA VAL A 6 -6.685 -0.409 2.394 1.00 1.00 C ATOM 73 C VAL A 6 -7.166 -1.713 1.761 1.00 1.00 C ATOM 74 O VAL A 6 -6.565 -2.766 1.988 1.00 1.00 O ATOM 75 CB VAL A 6 -5.615 0.351 1.497 1.00 1.00 C ATOM 76 CG1 VAL A 6 -4.981 -0.535 0.423 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.264 1.565 0.848 1.00 1.00 C ATOM 0 H VAL A 6 -5.642 -1.531 3.802 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.538 0.265 2.465 1.00 1.00 H new ATOM 0 HB VAL A 6 -4.807 0.657 2.162 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.261 0.048 -0.151 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.472 -1.374 0.897 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.757 -0.911 -0.243 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.529 2.085 0.233 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.097 1.242 0.223 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.631 2.239 1.622 1.00 1.00 H new ATOM 87 N LYS A 7 -8.233 -1.660 0.979 1.00 1.00 N ATOM 88 CA LYS A 7 -8.705 -2.861 0.313 1.00 1.00 C ATOM 89 C LYS A 7 -7.837 -3.073 -0.918 1.00 1.00 C ATOM 90 O LYS A 7 -7.880 -2.277 -1.856 1.00 1.00 O ATOM 91 CB LYS A 7 -10.180 -2.725 -0.081 1.00 1.00 C ATOM 92 CG LYS A 7 -10.933 -4.049 -0.107 1.00 1.00 C ATOM 93 CD LYS A 7 -11.588 -4.351 1.237 1.00 1.00 C ATOM 94 CE LYS A 7 -12.420 -5.623 1.182 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.876 -5.332 1.060 1.00 1.00 N ATOM 0 H LYS A 7 -8.777 -0.818 0.793 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.631 -3.717 0.983 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.673 -2.051 0.619 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.242 -2.263 -1.066 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -11.696 -4.019 -0.885 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.245 -4.854 -0.366 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -10.819 -4.452 2.003 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.222 -3.514 1.530 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.099 -6.230 0.335 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.242 -6.212 2.082 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.407 -6.226 1.026 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.189 -4.775 1.881 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.050 -4.792 0.188 1.00 1.00 H new ATOM 109 N CYS A 8 -7.048 -4.147 -0.925 1.00 1.00 N ATOM 110 CA CYS A 8 -6.159 -4.408 -2.053 1.00 1.00 C ATOM 111 C CYS A 8 -6.352 -5.799 -2.624 1.00 1.00 C ATOM 112 O CYS A 8 -6.822 -6.725 -1.963 1.00 1.00 O ATOM 113 CB CYS A 8 -4.658 -4.205 -1.669 1.00 1.00 C ATOM 114 SG CYS A 8 -3.787 -5.652 -0.953 1.00 1.00 S ATOM 0 H CYS A 8 -7.007 -4.838 -0.176 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.427 -3.681 -2.820 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.118 -3.891 -2.562 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.598 -3.384 -0.955 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.555 -5.330 -0.689 1.00 1.00 H new ATOM 119 N SER A 9 -5.972 -5.896 -3.874 1.00 1.00 N ATOM 120 CA SER A 9 -5.999 -7.120 -4.623 1.00 1.00 C ATOM 121 C SER A 9 -4.833 -7.016 -5.586 1.00 1.00 C ATOM 122 O SER A 9 -4.785 -6.085 -6.386 1.00 1.00 O ATOM 123 CB SER A 9 -7.343 -7.209 -5.338 1.00 1.00 C ATOM 124 OG SER A 9 -7.213 -7.658 -6.677 1.00 1.00 O ATOM 0 H SER A 9 -5.626 -5.100 -4.410 1.00 1.00 H new ATOM 0 HA SER A 9 -5.902 -8.020 -4.016 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.998 -7.888 -4.792 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.821 -6.230 -5.331 1.00 1.00 H new ATOM 0 HG SER A 9 -8.098 -7.701 -7.095 1.00 1.00 H new ATOM 130 N GLY A 10 -3.932 -7.977 -5.568 1.00 1.00 N ATOM 131 CA GLY A 10 -2.760 -7.849 -6.405 1.00 1.00 C ATOM 132 C GLY A 10 -1.891 -6.696 -5.915 1.00 1.00 C ATOM 133 O GLY A 10 -2.346 -5.877 -5.119 1.00 1.00 O ATOM 0 H GLY A 10 -3.984 -8.826 -5.005 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.189 -8.777 -6.389 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -3.059 -7.676 -7.439 1.00 1.00 H new ATOM 137 N SER A 11 -0.655 -6.621 -6.383 1.00 1.00 N ATOM 138 CA SER A 11 0.264 -5.563 -5.953 1.00 1.00 C ATOM 139 C SER A 11 -0.170 -4.157 -6.420 1.00 1.00 C ATOM 140 O SER A 11 -0.219 -3.215 -5.623 1.00 1.00 O ATOM 141 CB SER A 11 1.687 -5.865 -6.447 1.00 1.00 C ATOM 142 OG SER A 11 1.702 -6.971 -7.337 1.00 1.00 O ATOM 0 H SER A 11 -0.260 -7.275 -7.059 1.00 1.00 H new ATOM 0 HA SER A 11 0.242 -5.554 -4.863 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.094 -4.987 -6.948 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.333 -6.073 -5.594 1.00 1.00 H new ATOM 0 HG SER A 11 2.620 -7.138 -7.636 1.00 1.00 H new ATOM 148 N PRO A 12 -0.490 -3.995 -7.715 1.00 1.00 N ATOM 149 CA PRO A 12 -0.874 -2.693 -8.285 1.00 1.00 C ATOM 150 C PRO A 12 -2.030 -2.004 -7.567 1.00 1.00 C ATOM 151 O PRO A 12 -2.079 -0.776 -7.503 1.00 1.00 O ATOM 152 CB PRO A 12 -1.305 -3.049 -9.700 1.00 1.00 C ATOM 153 CG PRO A 12 -0.494 -4.253 -10.017 1.00 1.00 C ATOM 154 CD PRO A 12 -0.471 -5.048 -8.742 1.00 1.00 C ATOM 0 HA PRO A 12 -0.047 -1.987 -8.209 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.373 -3.259 -9.753 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -1.105 -2.235 -10.397 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.938 -4.825 -10.832 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.513 -3.980 -10.331 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.332 -5.711 -8.661 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.420 -5.672 -8.668 1.00 1.00 H new ATOM 162 N GLN A 13 -2.970 -2.781 -7.042 1.00 1.00 N ATOM 163 CA GLN A 13 -4.114 -2.199 -6.347 1.00 1.00 C ATOM 164 C GLN A 13 -3.663 -1.389 -5.138 1.00 1.00 C ATOM 165 O GLN A 13 -4.250 -0.354 -4.835 1.00 1.00 O ATOM 166 CB GLN A 13 -5.089 -3.283 -5.920 1.00 1.00 C ATOM 167 CG GLN A 13 -6.029 -3.742 -7.033 1.00 1.00 C ATOM 168 CD GLN A 13 -5.308 -4.074 -8.330 1.00 1.00 C ATOM 169 OE1 GLN A 13 -4.221 -4.653 -8.324 1.00 1.00 O ATOM 170 NE2 GLN A 13 -5.912 -3.703 -9.455 1.00 1.00 N ATOM 0 H GLN A 13 -2.965 -3.800 -7.082 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.621 -1.527 -7.040 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.526 -4.142 -5.556 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.684 -2.915 -5.084 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.579 -4.621 -6.696 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.764 -2.960 -7.224 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -6.812 -3.225 -9.417 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -5.475 -3.896 -10.356 1.00 1.00 H new ATOM 179 N CYS A 14 -2.630 -1.864 -4.441 1.00 1.00 N ATOM 180 CA CYS A 14 -2.099 -1.128 -3.293 1.00 1.00 C ATOM 181 C CYS A 14 -1.231 0.032 -3.789 1.00 1.00 C ATOM 182 O CYS A 14 -1.029 1.021 -3.077 1.00 1.00 O ATOM 183 CB CYS A 14 -1.310 -2.045 -2.347 1.00 1.00 C ATOM 184 SG CYS A 14 -2.125 -2.322 -0.731 1.00 1.00 S ATOM 0 H CYS A 14 -2.151 -2.741 -4.646 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.935 -0.729 -2.719 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.156 -3.008 -2.835 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.324 -1.613 -2.176 1.00 1.00 H new ATOM 189 N LEU A 15 -0.726 -0.091 -5.017 1.00 1.00 N ATOM 190 CA LEU A 15 0.064 0.971 -5.622 1.00 1.00 C ATOM 191 C LEU A 15 -0.772 2.251 -5.757 1.00 1.00 C ATOM 192 O LEU A 15 -0.240 3.356 -5.667 1.00 1.00 O ATOM 193 CB LEU A 15 0.581 0.527 -7.000 1.00 1.00 C ATOM 194 CG LEU A 15 2.090 0.293 -7.097 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.474 -0.117 -8.510 1.00 1.00 C ATOM 196 CD2 LEU A 15 2.852 1.541 -6.679 1.00 1.00 C ATOM 0 H LEU A 15 -0.852 -0.914 -5.607 1.00 1.00 H new ATOM 0 HA LEU A 15 0.917 1.181 -4.976 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.070 -0.394 -7.280 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.301 1.283 -7.734 1.00 1.00 H new ATOM 0 HG LEU A 15 2.357 -0.516 -6.418 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.551 -0.280 -8.562 1.00 1.00 H new ATOM 0 HD12 LEU A 15 1.955 -1.038 -8.775 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.192 0.672 -9.207 1.00 1.00 H new ATOM 0 HD21 LEU A 15 3.923 1.355 -6.754 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.580 2.369 -7.333 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.599 1.794 -5.649 1.00 1.00 H new ATOM 208 N LYS A 16 -2.086 2.098 -5.976 1.00 1.00 N ATOM 209 CA LYS A 16 -2.963 3.259 -6.146 1.00 1.00 C ATOM 210 C LYS A 16 -3.096 4.074 -4.858 1.00 1.00 C ATOM 211 O LYS A 16 -2.853 5.281 -4.869 1.00 1.00 O ATOM 212 CB LYS A 16 -4.346 2.822 -6.653 1.00 1.00 C ATOM 213 CG LYS A 16 -4.729 3.444 -7.993 1.00 1.00 C ATOM 214 CD LYS A 16 -6.193 3.196 -8.329 1.00 1.00 C ATOM 215 CE LYS A 16 -6.649 4.055 -9.500 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.897 3.532 -10.123 1.00 1.00 N ATOM 0 H LYS A 16 -2.557 1.195 -6.038 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.501 3.906 -6.892 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.363 1.736 -6.748 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.097 3.089 -5.910 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.539 4.517 -7.964 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.099 3.029 -8.780 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.339 2.143 -8.570 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.809 3.412 -7.456 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.815 5.076 -9.157 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.859 4.095 -10.250 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.173 4.146 -10.916 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.732 2.567 -10.473 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.659 3.518 -9.415 1.00 1.00 H new ATOM 230 N PRO A 17 -3.484 3.450 -3.728 1.00 1.00 N ATOM 231 CA PRO A 17 -3.590 4.176 -2.448 1.00 1.00 C ATOM 232 C PRO A 17 -2.270 4.853 -2.035 1.00 1.00 C ATOM 233 O PRO A 17 -2.255 6.009 -1.575 1.00 1.00 O ATOM 234 CB PRO A 17 -3.974 3.059 -1.462 1.00 1.00 C ATOM 235 CG PRO A 17 -4.706 2.076 -2.312 1.00 1.00 C ATOM 236 CD PRO A 17 -3.975 2.055 -3.616 1.00 1.00 C ATOM 0 HA PRO A 17 -4.306 4.997 -2.492 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.094 2.612 -1.000 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.601 3.436 -0.654 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -4.715 1.088 -1.851 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.746 2.373 -2.449 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.156 1.335 -3.611 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.630 1.787 -4.445 1.00 1.00 H new ATOM 244 N CYS A 18 -1.150 4.168 -2.260 1.00 1.00 N ATOM 245 CA CYS A 18 0.149 4.728 -1.898 1.00 1.00 C ATOM 246 C CYS A 18 0.552 5.853 -2.858 1.00 1.00 C ATOM 247 O CYS A 18 1.351 6.720 -2.503 1.00 1.00 O ATOM 248 CB CYS A 18 1.225 3.635 -1.854 1.00 1.00 C ATOM 249 SG CYS A 18 2.386 3.780 -0.444 1.00 1.00 S ATOM 0 H CYS A 18 -1.115 3.241 -2.684 1.00 1.00 H new ATOM 0 HA CYS A 18 0.061 5.156 -0.899 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.737 2.662 -1.809 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.794 3.664 -2.783 1.00 1.00 H new ATOM 254 N LYS A 19 -0.001 5.839 -4.074 1.00 1.00 N ATOM 255 CA LYS A 19 0.304 6.878 -5.058 1.00 1.00 C ATOM 256 C LYS A 19 -0.153 8.240 -4.547 1.00 1.00 C ATOM 257 O LYS A 19 0.598 9.215 -4.585 1.00 1.00 O ATOM 258 CB LYS A 19 -0.371 6.578 -6.400 1.00 1.00 C ATOM 259 CG LYS A 19 -0.063 7.612 -7.476 1.00 1.00 C ATOM 260 CD LYS A 19 -0.942 7.428 -8.705 1.00 1.00 C ATOM 261 CE LYS A 19 -0.539 8.376 -9.825 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.691 8.728 -10.701 1.00 1.00 N ATOM 0 H LYS A 19 -0.656 5.127 -4.397 1.00 1.00 H new ATOM 0 HA LYS A 19 1.384 6.892 -5.208 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.051 5.596 -6.748 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.450 6.528 -6.253 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.210 8.613 -7.071 1.00 1.00 H new ATOM 0 HG3 LYS A 19 0.985 7.535 -7.764 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.870 6.398 -9.055 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.984 7.601 -8.438 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -0.119 9.286 -9.396 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.245 7.915 -10.425 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.372 9.375 -11.450 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.077 7.863 -11.131 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.429 9.192 -10.134 1.00 1.00 H new ATOM 276 N ASP A 20 -1.395 8.299 -4.073 1.00 1.00 N ATOM 277 CA ASP A 20 -1.951 9.537 -3.546 1.00 1.00 C ATOM 278 C ASP A 20 -1.334 9.882 -2.191 1.00 1.00 C ATOM 279 O ASP A 20 -1.426 11.024 -1.739 1.00 1.00 O ATOM 280 CB ASP A 20 -3.473 9.441 -3.427 1.00 1.00 C ATOM 281 CG ASP A 20 -4.167 10.728 -3.838 1.00 1.00 C ATOM 282 OD1 ASP A 20 -5.244 10.649 -4.467 1.00 1.00 O ATOM 283 OD2 ASP A 20 -3.634 11.817 -3.531 1.00 1.00 O ATOM 0 H ASP A 20 -2.033 7.504 -4.044 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.708 10.336 -4.246 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.833 8.622 -4.050 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.740 9.200 -2.398 1.00 1.00 H new ATOM 288 N ALA A 21 -0.701 8.899 -1.539 1.00 1.00 N ATOM 289 CA ALA A 21 -0.067 9.150 -0.245 1.00 1.00 C ATOM 290 C ALA A 21 1.276 9.891 -0.382 1.00 1.00 C ATOM 291 O ALA A 21 1.868 10.292 0.620 1.00 1.00 O ATOM 292 CB ALA A 21 0.133 7.839 0.500 1.00 1.00 C ATOM 0 H ALA A 21 -0.616 7.941 -1.880 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.735 9.798 0.322 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.606 8.036 1.462 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.833 7.361 0.661 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.770 7.179 -0.089 1.00 1.00 H new ATOM 298 N GLY A 22 1.755 10.077 -1.617 1.00 1.00 N ATOM 299 CA GLY A 22 2.998 10.808 -1.834 1.00 1.00 C ATOM 300 C GLY A 22 4.266 10.038 -1.480 1.00 1.00 C ATOM 301 O GLY A 22 5.328 10.641 -1.318 1.00 1.00 O ATOM 0 H GLY A 22 1.305 9.736 -2.467 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.050 11.104 -2.882 1.00 1.00 H new ATOM 0 HA3 GLY A 22 2.971 11.725 -1.245 1.00 1.00 H new ATOM 305 N MET A 23 4.171 8.717 -1.359 1.00 1.00 N ATOM 306 CA MET A 23 5.339 7.895 -1.028 1.00 1.00 C ATOM 307 C MET A 23 5.717 6.988 -2.202 1.00 1.00 C ATOM 308 O MET A 23 5.110 7.065 -3.271 1.00 1.00 O ATOM 309 CB MET A 23 5.067 7.065 0.228 1.00 1.00 C ATOM 310 CG MET A 23 4.951 7.904 1.494 1.00 1.00 C ATOM 311 SD MET A 23 6.423 8.903 1.806 1.00 1.00 S ATOM 312 CE MET A 23 5.726 10.257 2.752 1.00 1.00 C ATOM 0 H MET A 23 3.305 8.192 -1.483 1.00 1.00 H new ATOM 0 HA MET A 23 6.180 8.559 -0.830 1.00 1.00 H new ATOM 0 HB2 MET A 23 4.145 6.501 0.089 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.869 6.338 0.355 1.00 1.00 H new ATOM 0 HG2 MET A 23 4.083 8.559 1.413 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.776 7.247 2.346 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.516 10.959 3.019 1.00 1.00 H new ATOM 0 HE2 MET A 23 4.972 10.769 2.154 1.00 1.00 H new ATOM 0 HE3 MET A 23 5.265 9.867 3.660 1.00 1.00 H new ATOM 322 N ARG A 24 6.723 6.130 -2.007 1.00 1.00 N ATOM 323 CA ARG A 24 7.168 5.224 -3.071 1.00 1.00 C ATOM 324 C ARG A 24 7.174 3.759 -2.611 1.00 1.00 C ATOM 325 O ARG A 24 7.362 3.469 -1.429 1.00 1.00 O ATOM 326 CB ARG A 24 8.578 5.613 -3.542 1.00 1.00 C ATOM 327 CG ARG A 24 8.680 7.022 -4.115 1.00 1.00 C ATOM 328 CD ARG A 24 10.079 7.304 -4.656 1.00 1.00 C ATOM 329 NE ARG A 24 10.305 8.732 -4.891 1.00 1.00 N ATOM 330 CZ ARG A 24 11.450 9.243 -5.351 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.482 8.451 -5.625 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.564 10.551 -5.534 1.00 1.00 N ATOM 0 H ARG A 24 7.240 6.044 -1.132 1.00 1.00 H new ATOM 0 HA ARG A 24 6.460 5.319 -3.894 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.267 5.524 -2.702 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.905 4.901 -4.299 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.948 7.146 -4.913 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.434 7.750 -3.342 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.821 6.932 -3.950 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.223 6.757 -5.588 1.00 1.00 H new ATOM 0 HE ARG A 24 9.540 9.376 -4.691 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.403 7.444 -5.484 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.352 8.851 -5.976 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.778 11.166 -5.324 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.438 10.943 -5.885 1.00 1.00 H new ATOM 346 N PHE A 25 6.986 2.846 -3.572 1.00 1.00 N ATOM 347 CA PHE A 25 6.981 1.397 -3.315 1.00 1.00 C ATOM 348 C PHE A 25 5.944 0.982 -2.259 1.00 1.00 C ATOM 349 O PHE A 25 5.588 1.760 -1.373 1.00 1.00 O ATOM 350 CB PHE A 25 8.379 0.934 -2.888 1.00 1.00 C ATOM 351 CG PHE A 25 9.447 1.188 -3.920 1.00 1.00 C ATOM 352 CD1 PHE A 25 9.229 0.884 -5.255 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.671 1.729 -3.554 1.00 1.00 C ATOM 354 CE1 PHE A 25 10.209 1.114 -6.204 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.655 1.961 -4.499 1.00 1.00 C ATOM 356 CZ PHE A 25 11.423 1.654 -5.825 1.00 1.00 C ATOM 0 H PHE A 25 6.833 3.089 -4.551 1.00 1.00 H new ATOM 0 HA PHE A 25 6.697 0.910 -4.248 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.653 1.442 -1.963 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.346 -0.133 -2.668 1.00 1.00 H new ATOM 0 HD1 PHE A 25 8.282 0.462 -5.558 1.00 1.00 H new ATOM 0 HD2 PHE A 25 10.858 1.972 -2.519 1.00 1.00 H new ATOM 0 HE1 PHE A 25 10.025 0.872 -7.240 1.00 1.00 H new ATOM 0 HE2 PHE A 25 12.604 2.382 -4.200 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.189 1.836 -6.564 1.00 1.00 H new ATOM 460 N LYS A 32 -5.238 -5.579 4.371 1.00 1.00 N ATOM 461 CA LYS A 32 -4.352 -4.460 4.721 1.00 1.00 C ATOM 462 C LYS A 32 -3.349 -4.158 3.592 1.00 1.00 C ATOM 463 O LYS A 32 -3.105 -5.000 2.729 1.00 1.00 O ATOM 464 CB LYS A 32 -3.614 -4.752 6.034 1.00 1.00 C ATOM 465 CG LYS A 32 -4.257 -4.103 7.254 1.00 1.00 C ATOM 466 CD LYS A 32 -5.074 -5.106 8.059 1.00 1.00 C ATOM 467 CE LYS A 32 -5.150 -4.718 9.528 1.00 1.00 C ATOM 468 NZ LYS A 32 -6.021 -5.643 10.305 1.00 1.00 N ATOM 0 HA LYS A 32 -4.973 -3.574 4.856 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.573 -5.831 6.186 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.585 -4.403 5.948 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -3.482 -3.672 7.888 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -4.900 -3.283 6.934 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -6.081 -5.170 7.647 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -4.628 -6.096 7.967 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -4.147 -4.719 9.956 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -5.532 -3.701 9.615 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.045 -5.343 11.300 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -6.984 -5.623 9.914 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -5.642 -6.610 10.244 1.00 1.00 H new ATOM 482 N CYS A 33 -2.774 -2.947 3.613 1.00 1.00 N ATOM 483 CA CYS A 33 -1.808 -2.514 2.590 1.00 1.00 C ATOM 484 C CYS A 33 -0.391 -2.406 3.162 1.00 1.00 C ATOM 485 O CYS A 33 -0.196 -2.434 4.379 1.00 1.00 O ATOM 486 CB CYS A 33 -2.148 -1.109 2.105 1.00 1.00 C ATOM 487 SG CYS A 33 -1.576 -0.723 0.405 1.00 1.00 S ATOM 0 H CYS A 33 -2.962 -2.246 4.330 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.857 -3.256 1.793 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.229 -0.976 2.148 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.710 -0.386 2.794 1.00 1.00 H new ATOM 492 N HIS A 34 0.588 -2.287 2.269 1.00 1.00 N ATOM 493 CA HIS A 34 1.979 -2.088 2.667 1.00 1.00 C ATOM 494 C HIS A 34 2.548 -0.853 1.948 1.00 1.00 C ATOM 495 O HIS A 34 2.539 -0.799 0.718 1.00 1.00 O ATOM 496 CB HIS A 34 2.815 -3.335 2.347 1.00 1.00 C ATOM 497 CG HIS A 34 3.501 -3.923 3.544 1.00 1.00 C ATOM 498 ND1 HIS A 34 3.522 -5.277 3.811 1.00 1.00 N ATOM 499 CD2 HIS A 34 4.194 -3.335 4.549 1.00 1.00 C ATOM 500 CE1 HIS A 34 4.196 -5.496 4.926 1.00 1.00 C ATOM 501 NE2 HIS A 34 4.615 -4.335 5.394 1.00 1.00 N ATOM 0 H HIS A 34 0.443 -2.325 1.260 1.00 1.00 H new ATOM 0 HA HIS A 34 2.022 -1.923 3.744 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.168 -4.091 1.902 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.565 -3.077 1.599 1.00 1.00 H new ATOM 0 HD2 HIS A 34 4.381 -2.278 4.665 1.00 1.00 H new ATOM 0 HE1 HIS A 34 4.374 -6.461 5.378 1.00 1.00 H new ATOM 0 HE2 HIS A 34 5.162 -4.201 6.244 1.00 1.00 H new ATOM 509 N CYS A 35 3.042 0.136 2.702 1.00 1.00 N ATOM 510 CA CYS A 35 3.618 1.342 2.089 1.00 1.00 C ATOM 511 C CYS A 35 5.042 1.584 2.612 1.00 1.00 C ATOM 512 O CYS A 35 5.328 1.302 3.776 1.00 1.00 O ATOM 513 CB CYS A 35 2.755 2.582 2.352 1.00 1.00 C ATOM 514 SG CYS A 35 1.442 2.855 1.106 1.00 1.00 S ATOM 0 H CYS A 35 3.056 0.128 3.722 1.00 1.00 H new ATOM 0 HA CYS A 35 3.650 1.173 1.013 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.294 2.489 3.336 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.400 3.460 2.384 1.00 1.00 H new ATOM 519 N THR A 36 5.936 2.103 1.762 1.00 1.00 N ATOM 520 CA THR A 36 7.317 2.367 2.187 1.00 1.00 C ATOM 521 C THR A 36 7.705 3.844 2.006 1.00 1.00 C ATOM 522 O THR A 36 7.943 4.288 0.883 1.00 1.00 O ATOM 523 CB THR A 36 8.318 1.500 1.398 1.00 1.00 C ATOM 524 OG1 THR A 36 7.858 0.145 1.340 1.00 1.00 O ATOM 525 CG2 THR A 36 9.696 1.543 2.041 1.00 1.00 C ATOM 0 H THR A 36 5.734 2.345 0.792 1.00 1.00 H new ATOM 0 HA THR A 36 7.361 2.115 3.247 1.00 1.00 H new ATOM 0 HB THR A 36 8.391 1.902 0.387 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.500 -0.397 0.835 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.385 0.924 1.467 1.00 1.00 H new ATOM 0 HG22 THR A 36 10.058 2.571 2.056 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.633 1.165 3.061 1.00 1.00 H new ATOM 533 N PRO A 37 7.786 4.626 3.110 1.00 1.00 N ATOM 534 CA PRO A 37 8.158 6.046 3.051 1.00 1.00 C ATOM 535 C PRO A 37 9.662 6.272 2.840 1.00 1.00 C ATOM 536 O PRO A 37 10.479 5.419 3.188 1.00 1.00 O ATOM 537 CB PRO A 37 7.723 6.580 4.412 1.00 1.00 C ATOM 538 CG PRO A 37 7.848 5.413 5.327 1.00 1.00 C ATOM 539 CD PRO A 37 7.517 4.196 4.501 1.00 1.00 C ATOM 0 HA PRO A 37 7.688 6.546 2.204 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.356 7.407 4.735 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.700 6.954 4.383 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.856 5.344 5.735 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.167 5.507 6.173 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.134 3.343 4.782 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.478 3.895 4.632 1.00 1.00 H new