USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 343 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= -0.524 X(o=-0.52,f=-0.64) USER MOD Single : A 12 GLN : amide:sc= -1.84 K(o=-1.8,f=-5.8!) USER MOD Single : A 13 ASN : amide:sc= -0.184 K(o=-0.18,f=-1.4) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= -0.0817 (180deg=-0.569) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.026) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.463 -1.867 -2.383 1.00 0.00 N ATOM 2 CA SER A 1 10.709 -3.112 -2.465 1.00 0.00 C ATOM 3 C SER A 1 9.502 -3.079 -1.532 1.00 0.00 C ATOM 4 O SER A 1 8.357 -3.081 -1.981 1.00 0.00 O ATOM 5 CB SER A 1 11.606 -4.300 -2.116 1.00 0.00 C ATOM 6 OG SER A 1 11.091 -5.505 -2.656 1.00 0.00 O ATOM 0 H1 SER A 1 12.279 -1.912 -3.026 1.00 0.00 H new ATOM 0 H2 SER A 1 10.851 -1.072 -2.656 1.00 0.00 H new ATOM 0 H3 SER A 1 11.798 -1.727 -1.408 1.00 0.00 H new ATOM 0 HA SER A 1 10.352 -3.225 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.611 -4.126 -2.501 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.690 -4.390 -1.033 1.00 0.00 H new ATOM 0 HG SER A 1 11.684 -6.249 -2.420 1.00 0.00 H new ATOM 12 N GLU A 2 9.770 -3.049 -0.230 1.00 0.00 N ATOM 13 CA GLU A 2 8.707 -3.016 0.767 1.00 0.00 C ATOM 14 C GLU A 2 7.854 -1.760 0.612 1.00 0.00 C ATOM 15 O GLU A 2 6.625 -1.828 0.599 1.00 0.00 O ATOM 16 CB GLU A 2 9.298 -3.072 2.178 1.00 0.00 C ATOM 17 CG GLU A 2 8.366 -3.695 3.204 1.00 0.00 C ATOM 18 CD GLU A 2 7.998 -5.126 2.865 1.00 0.00 C ATOM 19 OE1 GLU A 2 8.852 -6.018 3.053 1.00 0.00 O ATOM 20 OE2 GLU A 2 6.857 -5.355 2.411 1.00 0.00 O ATOM 0 H GLU A 2 10.713 -3.047 0.158 1.00 0.00 H new ATOM 0 HA GLU A 2 8.072 -3.888 0.611 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.227 -3.641 2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.552 -2.061 2.497 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.842 -3.669 4.184 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.457 -3.097 3.274 1.00 0.00 H new ATOM 27 N LYS A 3 8.515 -0.614 0.494 1.00 0.00 N ATOM 28 CA LYS A 3 7.820 0.658 0.338 1.00 0.00 C ATOM 29 C LYS A 3 8.707 1.681 -0.364 1.00 0.00 C ATOM 30 O LYS A 3 9.238 2.606 0.252 1.00 0.00 O ATOM 31 CB LYS A 3 7.386 1.197 1.704 1.00 0.00 C ATOM 32 CG LYS A 3 6.008 0.724 2.134 1.00 0.00 C ATOM 33 CD LYS A 3 5.313 1.753 3.010 1.00 0.00 C ATOM 34 CE LYS A 3 4.657 2.843 2.176 1.00 0.00 C ATOM 35 NZ LYS A 3 3.338 2.410 1.636 1.00 0.00 N ATOM 0 H LYS A 3 9.532 -0.540 0.503 1.00 0.00 H new ATOM 0 HA LYS A 3 6.936 0.487 -0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.116 0.893 2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.394 2.287 1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.399 0.525 1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.098 -0.216 2.678 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.559 1.260 3.624 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.037 2.201 3.691 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.524 3.737 2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.316 3.115 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.923 3.180 1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.468 1.572 1.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.701 2.175 2.424 1.00 0.00 H new ATOM 49 N PRO A 4 8.873 1.514 -1.685 1.00 0.00 N ATOM 50 CA PRO A 4 9.695 2.414 -2.499 1.00 0.00 C ATOM 51 C PRO A 4 9.065 3.794 -2.654 1.00 0.00 C ATOM 52 O PRO A 4 9.692 4.718 -3.171 1.00 0.00 O ATOM 53 CB PRO A 4 9.764 1.703 -3.853 1.00 0.00 C ATOM 54 CG PRO A 4 8.536 0.861 -3.902 1.00 0.00 C ATOM 55 CD PRO A 4 8.270 0.434 -2.484 1.00 0.00 C ATOM 0 HA PRO A 4 10.670 2.596 -2.047 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.786 2.418 -4.675 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.665 1.095 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.693 1.423 -4.305 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.681 -0.004 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.202 0.336 -2.287 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.725 -0.532 -2.263 1.00 0.00 H new ATOM 63 N GLN A 5 7.822 3.926 -2.201 1.00 0.00 N ATOM 64 CA GLN A 5 7.109 5.195 -2.287 1.00 0.00 C ATOM 65 C GLN A 5 7.246 5.986 -0.991 1.00 0.00 C ATOM 66 O GLN A 5 6.406 6.829 -0.676 1.00 0.00 O ATOM 67 CB GLN A 5 5.631 4.953 -2.597 1.00 0.00 C ATOM 68 CG GLN A 5 5.367 4.572 -4.045 1.00 0.00 C ATOM 69 CD GLN A 5 3.896 4.625 -4.404 1.00 0.00 C ATOM 70 OE1 GLN A 5 3.395 5.647 -4.873 1.00 0.00 O ATOM 71 NE2 GLN A 5 3.193 3.519 -4.185 1.00 0.00 N ATOM 0 H GLN A 5 7.289 3.170 -1.771 1.00 0.00 H new ATOM 0 HA GLN A 5 7.552 5.778 -3.095 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.257 4.161 -1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.066 5.854 -2.358 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.921 5.244 -4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.745 3.566 -4.227 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.649 2.694 -3.795 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.198 3.495 -4.407 1.00 0.00 H new ATOM 80 N GLN A 6 8.310 5.708 -0.243 1.00 0.00 N ATOM 81 CA GLN A 6 8.555 6.393 1.020 1.00 0.00 C ATOM 82 C GLN A 6 9.279 7.716 0.791 1.00 0.00 C ATOM 83 O GLN A 6 9.067 8.684 1.520 1.00 0.00 O ATOM 84 CB GLN A 6 9.376 5.504 1.956 1.00 0.00 C ATOM 85 CG GLN A 6 8.537 4.770 2.989 1.00 0.00 C ATOM 86 CD GLN A 6 9.375 3.926 3.929 1.00 0.00 C ATOM 87 OE1 GLN A 6 10.524 4.260 4.224 1.00 0.00 O ATOM 88 NE2 GLN A 6 8.805 2.827 4.407 1.00 0.00 N ATOM 0 H GLN A 6 9.015 5.014 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 6 7.591 6.603 1.483 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.925 4.774 1.361 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.116 6.118 2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.966 5.495 3.569 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.816 4.131 2.479 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.851 2.588 4.136 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.321 2.221 5.045 1.00 0.00 H new ATOM 97 N GLU A 7 10.134 7.748 -0.226 1.00 0.00 N ATOM 98 CA GLU A 7 10.889 8.953 -0.550 1.00 0.00 C ATOM 99 C GLU A 7 9.972 10.034 -1.114 1.00 0.00 C ATOM 100 O GLU A 7 10.281 11.225 -1.043 1.00 0.00 O ATOM 101 CB GLU A 7 11.997 8.632 -1.556 1.00 0.00 C ATOM 102 CG GLU A 7 13.242 8.037 -0.922 1.00 0.00 C ATOM 103 CD GLU A 7 14.190 7.441 -1.944 1.00 0.00 C ATOM 104 OE1 GLU A 7 13.782 6.494 -2.649 1.00 0.00 O ATOM 105 OE2 GLU A 7 15.339 7.920 -2.039 1.00 0.00 O ATOM 0 H GLU A 7 10.321 6.955 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 7 11.340 9.327 0.369 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.610 7.935 -2.300 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.270 9.544 -2.086 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.762 8.810 -0.357 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.949 7.265 -0.210 1.00 0.00 H new ATOM 112 N LEU A 8 8.844 9.612 -1.674 1.00 0.00 N ATOM 113 CA LEU A 8 7.880 10.544 -2.249 1.00 0.00 C ATOM 114 C LEU A 8 7.186 11.352 -1.158 1.00 0.00 C ATOM 115 O LEU A 8 6.962 12.552 -1.310 1.00 0.00 O ATOM 116 CB LEU A 8 6.841 9.786 -3.078 1.00 0.00 C ATOM 117 CG LEU A 8 5.899 10.646 -3.921 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.689 11.504 -4.897 1.00 0.00 C ATOM 119 CD2 LEU A 8 4.901 9.770 -4.665 1.00 0.00 C ATOM 0 H LEU A 8 8.574 8.631 -1.742 1.00 0.00 H new ATOM 0 HA LEU A 8 8.420 11.234 -2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.366 9.099 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.239 9.178 -2.402 1.00 0.00 H new ATOM 0 HG LEU A 8 5.346 11.307 -3.254 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.002 12.109 -5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.364 12.157 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.269 10.861 -5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.238 10.398 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.437 9.084 -5.321 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.312 9.199 -3.947 1.00 0.00 H new ATOM 131 N GLU A 9 6.851 10.686 -0.058 1.00 0.00 N ATOM 132 CA GLU A 9 6.184 11.344 1.060 1.00 0.00 C ATOM 133 C GLU A 9 6.996 12.539 1.550 1.00 0.00 C ATOM 134 O GLU A 9 6.519 13.673 1.537 1.00 0.00 O ATOM 135 CB GLU A 9 5.968 10.355 2.208 1.00 0.00 C ATOM 136 CG GLU A 9 4.994 9.238 1.873 1.00 0.00 C ATOM 137 CD GLU A 9 4.890 8.205 2.978 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.506 8.580 4.106 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.192 7.022 2.716 1.00 0.00 O ATOM 0 H GLU A 9 7.030 9.692 0.083 1.00 0.00 H new ATOM 0 HA GLU A 9 5.215 11.702 0.712 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.927 9.918 2.486 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.601 10.897 3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.009 9.664 1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.311 8.749 0.952 1.00 0.00 H new ATOM 146 N GLU A 10 8.226 12.275 1.982 1.00 0.00 N ATOM 147 CA GLU A 10 9.103 13.329 2.478 1.00 0.00 C ATOM 148 C GLU A 10 9.301 14.414 1.424 1.00 0.00 C ATOM 149 O GLU A 10 9.254 15.607 1.727 1.00 0.00 O ATOM 150 CB GLU A 10 10.457 12.745 2.886 1.00 0.00 C ATOM 151 CG GLU A 10 11.104 11.896 1.805 1.00 0.00 C ATOM 152 CD GLU A 10 12.039 12.693 0.917 1.00 0.00 C ATOM 153 OE1 GLU A 10 12.115 13.927 1.094 1.00 0.00 O ATOM 154 OE2 GLU A 10 12.693 12.085 0.045 1.00 0.00 O ATOM 0 H GLU A 10 8.637 11.341 1.998 1.00 0.00 H new ATOM 0 HA GLU A 10 8.631 13.778 3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.131 13.561 3.148 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.327 12.139 3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.659 11.082 2.271 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.326 11.441 1.191 1.00 0.00 H new ATOM 161 N CYS A 11 9.523 13.992 0.184 1.00 0.00 N ATOM 162 CA CYS A 11 9.727 14.926 -0.917 1.00 0.00 C ATOM 163 C CYS A 11 8.561 15.903 -1.025 1.00 0.00 C ATOM 164 O CYS A 11 8.757 17.118 -1.055 1.00 0.00 O ATOM 165 CB CYS A 11 9.893 14.165 -2.234 1.00 0.00 C ATOM 166 SG CYS A 11 10.823 15.077 -3.508 1.00 0.00 S ATOM 0 H CYS A 11 9.566 13.009 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 11 10.636 15.494 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.401 13.221 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.906 13.919 -2.626 1.00 0.00 H new ATOM 171 N GLN A 12 7.347 15.364 -1.082 1.00 0.00 N ATOM 172 CA GLN A 12 6.149 16.189 -1.186 1.00 0.00 C ATOM 173 C GLN A 12 5.958 17.032 0.071 1.00 0.00 C ATOM 174 O GLN A 12 5.753 18.242 -0.008 1.00 0.00 O ATOM 175 CB GLN A 12 4.918 15.310 -1.417 1.00 0.00 C ATOM 176 CG GLN A 12 5.047 14.385 -2.617 1.00 0.00 C ATOM 177 CD GLN A 12 4.579 15.032 -3.905 1.00 0.00 C ATOM 178 OE1 GLN A 12 5.362 15.659 -4.619 1.00 0.00 O ATOM 179 NE2 GLN A 12 3.295 14.882 -4.211 1.00 0.00 N ATOM 0 H GLN A 12 7.167 14.360 -1.058 1.00 0.00 H new ATOM 0 HA GLN A 12 6.273 16.860 -2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.737 14.711 -0.525 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.046 15.949 -1.554 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.088 14.080 -2.725 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.466 13.480 -2.438 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.681 14.354 -3.590 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.923 15.295 -5.066 1.00 0.00 H new ATOM 188 N ASN A 13 6.027 16.383 1.228 1.00 0.00 N ATOM 189 CA ASN A 13 5.859 17.073 2.502 1.00 0.00 C ATOM 190 C ASN A 13 6.744 18.313 2.570 1.00 0.00 C ATOM 191 O ASN A 13 6.354 19.338 3.129 1.00 0.00 O ATOM 192 CB ASN A 13 6.190 16.132 3.663 1.00 0.00 C ATOM 193 CG ASN A 13 5.168 15.022 3.817 1.00 0.00 C ATOM 194 OD1 ASN A 13 4.165 14.983 3.104 1.00 0.00 O ATOM 195 ND2 ASN A 13 5.419 14.113 4.751 1.00 0.00 N ATOM 0 H ASN A 13 6.198 15.381 1.310 1.00 0.00 H new ATOM 0 HA ASN A 13 4.818 17.387 2.582 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.176 15.695 3.503 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.242 16.705 4.588 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.768 13.342 4.901 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.263 14.185 5.319 1.00 0.00 H new ATOM 202 N VAL A 14 7.939 18.213 1.996 1.00 0.00 N ATOM 203 CA VAL A 14 8.880 19.327 1.988 1.00 0.00 C ATOM 204 C VAL A 14 8.430 20.419 1.023 1.00 0.00 C ATOM 205 O VAL A 14 8.495 21.607 1.339 1.00 0.00 O ATOM 206 CB VAL A 14 10.296 18.863 1.598 1.00 0.00 C ATOM 207 CG1 VAL A 14 11.233 20.055 1.473 1.00 0.00 C ATOM 208 CG2 VAL A 14 10.826 17.861 2.612 1.00 0.00 C ATOM 0 H VAL A 14 8.278 17.371 1.530 1.00 0.00 H new ATOM 0 HA VAL A 14 8.904 19.729 3.001 1.00 0.00 H new ATOM 0 HB VAL A 14 10.244 18.370 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.229 19.708 1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 14 10.859 20.733 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.283 20.580 2.427 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.827 17.544 2.321 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.865 18.326 3.597 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.166 16.994 2.646 1.00 0.00 H new ATOM 218 N CYS A 15 7.975 20.008 -0.156 1.00 0.00 N ATOM 219 CA CYS A 15 7.515 20.950 -1.169 1.00 0.00 C ATOM 220 C CYS A 15 6.394 21.831 -0.624 1.00 0.00 C ATOM 221 O CYS A 15 6.351 23.032 -0.888 1.00 0.00 O ATOM 222 CB CYS A 15 7.030 20.199 -2.411 1.00 0.00 C ATOM 223 SG CYS A 15 8.360 19.388 -3.355 1.00 0.00 S ATOM 0 H CYS A 15 7.915 19.028 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 15 8.355 21.589 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.304 19.446 -2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.509 20.898 -3.065 1.00 0.00 H new ATOM 228 N ARG A 16 5.490 21.224 0.138 1.00 0.00 N ATOM 229 CA ARG A 16 4.369 21.952 0.720 1.00 0.00 C ATOM 230 C ARG A 16 4.840 22.869 1.844 1.00 0.00 C ATOM 231 O ARG A 16 4.126 23.783 2.254 1.00 0.00 O ATOM 232 CB ARG A 16 3.319 20.975 1.251 1.00 0.00 C ATOM 233 CG ARG A 16 2.820 19.990 0.206 1.00 0.00 C ATOM 234 CD ARG A 16 2.469 18.647 0.828 1.00 0.00 C ATOM 235 NE ARG A 16 2.373 17.588 -0.173 1.00 0.00 N ATOM 236 CZ ARG A 16 1.715 16.451 0.022 1.00 0.00 C ATOM 237 NH1 ARG A 16 1.098 16.227 1.174 1.00 0.00 N ATOM 238 NH2 ARG A 16 1.673 15.535 -0.938 1.00 0.00 N ATOM 0 H ARG A 16 5.512 20.230 0.367 1.00 0.00 H new ATOM 0 HA ARG A 16 3.922 22.565 -0.062 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.742 20.420 2.088 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.472 21.541 1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.943 20.401 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.585 19.850 -0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.226 18.381 1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.521 18.730 1.359 1.00 0.00 H new ATOM 0 HE ARG A 16 2.836 17.729 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.128 16.929 1.913 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.593 15.353 1.321 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.146 15.704 -1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.168 14.662 -0.788 1.00 0.00 H new ATOM 252 N MET A 17 6.048 22.617 2.339 1.00 0.00 N ATOM 253 CA MET A 17 6.615 23.421 3.416 1.00 0.00 C ATOM 254 C MET A 17 7.490 24.538 2.857 1.00 0.00 C ATOM 255 O MET A 17 8.181 25.232 3.603 1.00 0.00 O ATOM 256 CB MET A 17 7.434 22.540 4.361 1.00 0.00 C ATOM 257 CG MET A 17 6.684 22.140 5.621 1.00 0.00 C ATOM 258 SD MET A 17 7.492 22.721 7.125 1.00 0.00 S ATOM 259 CE MET A 17 6.335 22.157 8.371 1.00 0.00 C ATOM 0 H MET A 17 6.652 21.863 2.012 1.00 0.00 H new ATOM 0 HA MET A 17 5.793 23.871 3.972 1.00 0.00 H new ATOM 0 HB2 MET A 17 7.742 21.639 3.830 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.344 23.071 4.642 1.00 0.00 H new ATOM 0 HG2 MET A 17 5.671 22.541 5.579 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.595 21.054 5.657 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.697 22.442 9.359 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.361 22.613 8.196 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.243 21.072 8.317 1.00 0.00 H new ATOM 269 N LYS A 18 7.457 24.707 1.539 1.00 0.00 N ATOM 270 CA LYS A 18 8.246 25.740 0.879 1.00 0.00 C ATOM 271 C LYS A 18 7.632 27.119 1.100 1.00 0.00 C ATOM 272 O LYS A 18 6.472 27.353 0.763 1.00 0.00 O ATOM 273 CB LYS A 18 8.351 25.451 -0.620 1.00 0.00 C ATOM 274 CG LYS A 18 9.120 24.182 -0.942 1.00 0.00 C ATOM 275 CD LYS A 18 10.524 24.218 -0.362 1.00 0.00 C ATOM 276 CE LYS A 18 11.512 23.472 -1.246 1.00 0.00 C ATOM 277 NZ LYS A 18 11.669 24.125 -2.575 1.00 0.00 N ATOM 0 H LYS A 18 6.891 24.141 0.907 1.00 0.00 H new ATOM 0 HA LYS A 18 9.245 25.733 1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.347 25.373 -1.038 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.836 26.294 -1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.584 23.320 -0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.175 24.053 -2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.845 25.253 -0.249 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.519 23.775 0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.480 23.424 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.173 22.445 -1.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.618 23.925 -2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.952 23.754 -3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.547 25.153 -2.473 1.00 0.00 H new ATOM 291 N ARG A 19 8.419 28.028 1.667 1.00 0.00 N ATOM 292 CA ARG A 19 7.951 29.383 1.934 1.00 0.00 C ATOM 293 C ARG A 19 8.281 30.311 0.768 1.00 0.00 C ATOM 294 O ARG A 19 8.740 31.435 0.968 1.00 0.00 O ATOM 295 CB ARG A 19 8.582 29.919 3.220 1.00 0.00 C ATOM 296 CG ARG A 19 7.997 29.311 4.485 1.00 0.00 C ATOM 297 CD ARG A 19 8.697 29.833 5.730 1.00 0.00 C ATOM 298 NE ARG A 19 8.153 29.246 6.951 1.00 0.00 N ATOM 299 CZ ARG A 19 8.457 29.674 8.171 1.00 0.00 C ATOM 300 NH1 ARG A 19 9.297 30.687 8.331 1.00 0.00 N ATOM 301 NH2 ARG A 19 7.920 29.088 9.234 1.00 0.00 N ATOM 0 H ARG A 19 9.383 27.851 1.950 1.00 0.00 H new ATOM 0 HA ARG A 19 6.868 29.350 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.654 29.726 3.196 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.454 31.001 3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.933 29.540 4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.087 28.226 4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 19 9.763 29.613 5.666 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.598 30.918 5.774 1.00 0.00 H new ATOM 0 HE ARG A 19 7.504 28.464 6.862 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.711 31.140 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.529 31.014 9.269 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.273 28.308 9.114 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.154 29.417 10.171 1.00 0.00 H new ATOM 315 N TRP A 20 8.043 29.832 -0.447 1.00 0.00 N ATOM 316 CA TRP A 20 8.314 30.619 -1.645 1.00 0.00 C ATOM 317 C TRP A 20 7.020 31.145 -2.256 1.00 0.00 C ATOM 318 O TRP A 20 6.791 32.354 -2.300 1.00 0.00 O ATOM 319 CB TRP A 20 9.072 29.776 -2.673 1.00 0.00 C ATOM 320 CG TRP A 20 10.560 29.833 -2.507 1.00 0.00 C ATOM 321 CD1 TRP A 20 11.330 29.018 -1.728 1.00 0.00 C ATOM 322 CD2 TRP A 20 11.457 30.757 -3.134 1.00 0.00 C ATOM 323 NE1 TRP A 20 12.652 29.378 -1.832 1.00 0.00 N ATOM 324 CE2 TRP A 20 12.756 30.442 -2.689 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.290 31.817 -4.028 1.00 0.00 C ATOM 326 CZ2 TRP A 20 13.879 31.151 -3.109 1.00 0.00 C ATOM 327 CZ3 TRP A 20 12.405 32.520 -4.443 1.00 0.00 C ATOM 328 CH2 TRP A 20 13.686 32.185 -3.985 1.00 0.00 C ATOM 0 H TRP A 20 7.663 28.903 -0.629 1.00 0.00 H new ATOM 0 HA TRP A 20 8.930 31.471 -1.358 1.00 0.00 H new ATOM 0 HB2 TRP A 20 8.744 28.739 -2.595 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.812 30.118 -3.675 1.00 0.00 H new ATOM 0 HD1 TRP A 20 10.955 28.209 -1.119 1.00 0.00 H new ATOM 0 HE1 TRP A 20 13.429 28.927 -1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 20 10.307 32.082 -4.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 14.867 30.894 -2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.287 33.343 -5.133 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.537 32.753 -4.330 1.00 0.00 H new ATOM 339 N SER A 21 6.177 30.231 -2.724 1.00 0.00 N ATOM 340 CA SER A 21 4.906 30.604 -3.334 1.00 0.00 C ATOM 341 C SER A 21 4.102 29.365 -3.716 1.00 0.00 C ATOM 342 O SER A 21 4.666 28.310 -4.010 1.00 0.00 O ATOM 343 CB SER A 21 5.146 31.472 -4.571 1.00 0.00 C ATOM 344 OG SER A 21 5.982 30.811 -5.504 1.00 0.00 O ATOM 0 H SER A 21 6.351 29.226 -2.693 1.00 0.00 H new ATOM 0 HA SER A 21 4.334 31.175 -2.603 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.192 31.713 -5.040 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.603 32.416 -4.274 1.00 0.00 H new ATOM 0 HG SER A 21 6.118 31.386 -6.286 1.00 0.00 H new ATOM 350 N THR A 22 2.780 29.500 -3.710 1.00 0.00 N ATOM 351 CA THR A 22 1.896 28.394 -4.055 1.00 0.00 C ATOM 352 C THR A 22 2.293 27.768 -5.387 1.00 0.00 C ATOM 353 O THR A 22 2.247 26.550 -5.549 1.00 0.00 O ATOM 354 CB THR A 22 0.427 28.850 -4.132 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.400 27.766 -4.568 1.00 0.00 O ATOM 356 CG2 THR A 22 0.276 30.026 -5.086 1.00 0.00 C ATOM 0 H THR A 22 2.297 30.366 -3.470 1.00 0.00 H new ATOM 0 HA THR A 22 1.996 27.651 -3.263 1.00 0.00 H new ATOM 0 HB THR A 22 0.114 29.167 -3.137 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.333 28.064 -4.613 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.770 30.331 -5.125 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.885 30.859 -4.735 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.605 29.731 -6.082 1.00 0.00 H new ATOM 364 N GLU A 23 2.684 28.611 -6.338 1.00 0.00 N ATOM 365 CA GLU A 23 3.090 28.139 -7.657 1.00 0.00 C ATOM 366 C GLU A 23 4.285 27.196 -7.553 1.00 0.00 C ATOM 367 O GLU A 23 4.325 26.153 -8.205 1.00 0.00 O ATOM 368 CB GLU A 23 3.438 29.322 -8.562 1.00 0.00 C ATOM 369 CG GLU A 23 2.235 29.916 -9.276 1.00 0.00 C ATOM 370 CD GLU A 23 1.469 28.886 -10.084 1.00 0.00 C ATOM 371 OE1 GLU A 23 1.998 28.435 -11.122 1.00 0.00 O ATOM 372 OE2 GLU A 23 0.343 28.532 -9.679 1.00 0.00 O ATOM 0 H GLU A 23 2.728 29.623 -6.220 1.00 0.00 H new ATOM 0 HA GLU A 23 2.254 27.592 -8.092 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.915 30.098 -7.964 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.168 28.999 -9.304 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.567 30.366 -8.542 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.568 30.716 -9.937 1.00 0.00 H new ATOM 379 N MET A 24 5.258 27.572 -6.728 1.00 0.00 N ATOM 380 CA MET A 24 6.455 26.761 -6.539 1.00 0.00 C ATOM 381 C MET A 24 6.110 25.427 -5.884 1.00 0.00 C ATOM 382 O MET A 24 6.700 24.395 -6.206 1.00 0.00 O ATOM 383 CB MET A 24 7.477 27.513 -5.685 1.00 0.00 C ATOM 384 CG MET A 24 8.327 28.493 -6.476 1.00 0.00 C ATOM 385 SD MET A 24 9.581 27.674 -7.479 1.00 0.00 S ATOM 386 CE MET A 24 11.032 27.891 -6.452 1.00 0.00 C ATOM 0 H MET A 24 5.240 28.432 -6.180 1.00 0.00 H new ATOM 0 HA MET A 24 6.888 26.563 -7.520 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.952 28.054 -4.897 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.130 26.791 -5.195 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.682 29.088 -7.123 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.813 29.184 -5.787 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.894 27.436 -6.939 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.218 28.955 -6.305 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.868 27.415 -5.485 1.00 0.00 H new ATOM 396 N VAL A 25 5.152 25.455 -4.964 1.00 0.00 N ATOM 397 CA VAL A 25 4.727 24.248 -4.265 1.00 0.00 C ATOM 398 C VAL A 25 4.120 23.238 -5.233 1.00 0.00 C ATOM 399 O VAL A 25 4.467 22.056 -5.212 1.00 0.00 O ATOM 400 CB VAL A 25 3.699 24.568 -3.164 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.269 23.297 -2.448 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.272 25.577 -2.179 1.00 0.00 C ATOM 0 H VAL A 25 4.655 26.301 -4.685 1.00 0.00 H new ATOM 0 HA VAL A 25 5.617 23.819 -3.806 1.00 0.00 H new ATOM 0 HB VAL A 25 2.818 25.009 -3.630 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.543 23.544 -1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.817 22.611 -3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.139 22.824 -1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.533 25.792 -1.407 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.169 25.165 -1.717 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.525 26.497 -2.706 1.00 0.00 H new ATOM 412 N HIS A 26 3.212 23.710 -6.080 1.00 0.00 N ATOM 413 CA HIS A 26 2.558 22.848 -7.059 1.00 0.00 C ATOM 414 C HIS A 26 3.582 22.217 -7.997 1.00 0.00 C ATOM 415 O HIS A 26 3.553 21.011 -8.242 1.00 0.00 O ATOM 416 CB HIS A 26 1.533 23.645 -7.866 1.00 0.00 C ATOM 417 CG HIS A 26 0.265 22.893 -8.133 1.00 0.00 C ATOM 418 ND1 HIS A 26 -0.388 22.925 -9.347 1.00 0.00 N ATOM 419 CD2 HIS A 26 -0.469 22.084 -7.333 1.00 0.00 C ATOM 420 CE1 HIS A 26 -1.470 22.169 -9.282 1.00 0.00 C ATOM 421 NE2 HIS A 26 -1.542 21.647 -8.071 1.00 0.00 N ATOM 0 H HIS A 26 2.912 24.684 -6.109 1.00 0.00 H new ATOM 0 HA HIS A 26 2.045 22.051 -6.520 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.295 24.563 -7.329 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.979 23.938 -8.816 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.251 21.830 -6.306 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.176 22.006 -10.083 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.275 21.021 -7.738 1.00 0.00 H new ATOM 429 N ARG A 27 4.486 23.040 -8.519 1.00 0.00 N ATOM 430 CA ARG A 27 5.518 22.562 -9.431 1.00 0.00 C ATOM 431 C ARG A 27 6.463 21.596 -8.724 1.00 0.00 C ATOM 432 O ARG A 27 6.844 20.564 -9.279 1.00 0.00 O ATOM 433 CB ARG A 27 6.309 23.740 -10.002 1.00 0.00 C ATOM 434 CG ARG A 27 5.466 24.694 -10.834 1.00 0.00 C ATOM 435 CD ARG A 27 6.256 25.931 -11.233 1.00 0.00 C ATOM 436 NE ARG A 27 5.434 26.892 -11.964 1.00 0.00 N ATOM 437 CZ ARG A 27 5.901 28.034 -12.455 1.00 0.00 C ATOM 438 NH1 ARG A 27 7.177 28.356 -12.296 1.00 0.00 N ATOM 439 NH2 ARG A 27 5.091 28.857 -13.109 1.00 0.00 N ATOM 0 H ARG A 27 4.524 24.041 -8.326 1.00 0.00 H new ATOM 0 HA ARG A 27 5.029 22.032 -10.248 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.764 24.293 -9.181 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.123 23.356 -10.618 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.112 24.183 -11.729 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.584 24.991 -10.267 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.662 26.406 -10.340 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.105 25.636 -11.850 1.00 0.00 H new ATOM 0 HE ARG A 27 4.448 26.674 -12.105 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.803 27.726 -11.795 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.532 29.234 -12.674 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.109 28.613 -13.235 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.451 29.734 -13.486 1.00 0.00 H new ATOM 453 N CYS A 28 6.840 21.936 -7.496 1.00 0.00 N ATOM 454 CA CYS A 28 7.739 21.100 -6.711 1.00 0.00 C ATOM 455 C CYS A 28 7.151 19.705 -6.513 1.00 0.00 C ATOM 456 O CYS A 28 7.824 18.700 -6.738 1.00 0.00 O ATOM 457 CB CYS A 28 8.015 21.746 -5.352 1.00 0.00 C ATOM 458 SG CYS A 28 9.265 20.873 -4.354 1.00 0.00 S ATOM 0 H CYS A 28 6.536 22.787 -7.023 1.00 0.00 H new ATOM 0 HA CYS A 28 8.677 21.006 -7.258 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.344 22.773 -5.510 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.083 21.793 -4.788 1.00 0.00 H new ATOM 463 N GLU A 29 5.891 19.655 -6.092 1.00 0.00 N ATOM 464 CA GLU A 29 5.214 18.384 -5.861 1.00 0.00 C ATOM 465 C GLU A 29 5.218 17.528 -7.125 1.00 0.00 C ATOM 466 O GLU A 29 5.661 16.379 -7.109 1.00 0.00 O ATOM 467 CB GLU A 29 3.776 18.624 -5.399 1.00 0.00 C ATOM 468 CG GLU A 29 3.674 19.189 -3.992 1.00 0.00 C ATOM 469 CD GLU A 29 2.442 18.703 -3.255 1.00 0.00 C ATOM 470 OE1 GLU A 29 2.077 17.520 -3.427 1.00 0.00 O ATOM 471 OE2 GLU A 29 1.842 19.503 -2.508 1.00 0.00 O ATOM 0 H GLU A 29 5.319 20.478 -5.904 1.00 0.00 H new ATOM 0 HA GLU A 29 5.755 17.850 -5.080 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.290 19.310 -6.093 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.227 17.683 -5.444 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.564 18.910 -3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.657 20.278 -4.042 1.00 0.00 H new ATOM 478 N LYS A 30 4.722 18.096 -8.218 1.00 0.00 N ATOM 479 CA LYS A 30 4.669 17.389 -9.492 1.00 0.00 C ATOM 480 C LYS A 30 6.049 16.870 -9.884 1.00 0.00 C ATOM 481 O LYS A 30 6.172 15.829 -10.530 1.00 0.00 O ATOM 482 CB LYS A 30 4.128 18.309 -10.588 1.00 0.00 C ATOM 483 CG LYS A 30 2.632 18.557 -10.491 1.00 0.00 C ATOM 484 CD LYS A 30 2.060 19.038 -11.814 1.00 0.00 C ATOM 485 CE LYS A 30 1.640 17.873 -12.697 1.00 0.00 C ATOM 486 NZ LYS A 30 0.239 17.447 -12.424 1.00 0.00 N ATOM 0 H LYS A 30 4.350 19.045 -8.247 1.00 0.00 H new ATOM 0 HA LYS A 30 3.999 16.537 -9.378 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.650 19.265 -10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.353 17.872 -11.561 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.129 17.639 -10.188 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.435 19.299 -9.717 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.201 19.682 -11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.803 19.641 -12.335 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.735 18.159 -13.745 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.314 17.032 -12.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.009 16.651 -13.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.154 17.150 -11.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.407 18.242 -12.605 1.00 0.00 H new ATOM 500 N LYS A 31 7.085 17.601 -9.489 1.00 0.00 N ATOM 501 CA LYS A 31 8.457 17.215 -9.797 1.00 0.00 C ATOM 502 C LYS A 31 8.862 15.973 -9.011 1.00 0.00 C ATOM 503 O LYS A 31 9.381 15.010 -9.576 1.00 0.00 O ATOM 504 CB LYS A 31 9.415 18.366 -9.482 1.00 0.00 C ATOM 505 CG LYS A 31 9.708 19.258 -10.676 1.00 0.00 C ATOM 506 CD LYS A 31 10.237 20.615 -10.242 1.00 0.00 C ATOM 507 CE LYS A 31 11.722 20.556 -9.918 1.00 0.00 C ATOM 508 NZ LYS A 31 12.563 20.780 -11.126 1.00 0.00 N ATOM 0 H LYS A 31 7.001 18.465 -8.954 1.00 0.00 H new ATOM 0 HA LYS A 31 8.513 16.984 -10.861 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.990 18.972 -8.682 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.353 17.955 -9.107 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.438 18.772 -11.324 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.799 19.391 -11.263 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.065 21.344 -11.034 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.686 20.959 -9.367 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.960 21.308 -9.166 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.961 19.585 -9.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.568 20.732 -10.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.355 20.048 -11.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.354 21.717 -11.526 1.00 0.00 H new ATOM 522 N CYS A 32 8.620 16.000 -7.704 1.00 0.00 N ATOM 523 CA CYS A 32 8.958 14.875 -6.840 1.00 0.00 C ATOM 524 C CYS A 32 8.289 13.593 -7.330 1.00 0.00 C ATOM 525 O CYS A 32 8.896 12.523 -7.322 1.00 0.00 O ATOM 526 CB CYS A 32 8.533 15.167 -5.400 1.00 0.00 C ATOM 527 SG CYS A 32 9.626 16.332 -4.524 1.00 0.00 S ATOM 0 H CYS A 32 8.191 16.789 -7.220 1.00 0.00 H new ATOM 0 HA CYS A 32 10.039 14.735 -6.872 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.520 15.570 -5.406 1.00 0.00 H new ATOM 0 HB3 CYS A 32 8.500 14.229 -4.845 1.00 0.00 H new ATOM 532 N GLU A 33 7.035 13.712 -7.755 1.00 0.00 N ATOM 533 CA GLU A 33 6.284 12.563 -8.247 1.00 0.00 C ATOM 534 C GLU A 33 6.738 12.178 -9.652 1.00 0.00 C ATOM 535 O GLU A 33 6.960 11.003 -9.943 1.00 0.00 O ATOM 536 CB GLU A 33 4.785 12.868 -8.249 1.00 0.00 C ATOM 537 CG GLU A 33 4.039 12.243 -9.416 1.00 0.00 C ATOM 538 CD GLU A 33 4.158 10.732 -9.444 1.00 0.00 C ATOM 539 OE1 GLU A 33 4.183 10.118 -8.357 1.00 0.00 O ATOM 540 OE2 GLU A 33 4.228 10.163 -10.554 1.00 0.00 O ATOM 0 H GLU A 33 6.518 14.591 -7.769 1.00 0.00 H new ATOM 0 HA GLU A 33 6.475 11.723 -7.579 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.349 12.511 -7.316 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.642 13.948 -8.274 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.986 12.520 -9.359 1.00 0.00 H new ATOM 0 HG3 GLU A 33 4.426 12.651 -10.350 1.00 0.00 H new ATOM 547 N GLU A 34 6.873 13.177 -10.519 1.00 0.00 N ATOM 548 CA GLU A 34 7.299 12.942 -11.894 1.00 0.00 C ATOM 549 C GLU A 34 8.655 12.243 -11.932 1.00 0.00 C ATOM 550 O GLU A 34 8.817 11.212 -12.583 1.00 0.00 O ATOM 551 CB GLU A 34 7.372 14.264 -12.661 1.00 0.00 C ATOM 552 CG GLU A 34 6.031 14.726 -13.207 1.00 0.00 C ATOM 553 CD GLU A 34 5.956 14.640 -14.719 1.00 0.00 C ATOM 554 OE1 GLU A 34 6.314 15.631 -15.388 1.00 0.00 O ATOM 555 OE2 GLU A 34 5.540 13.581 -15.232 1.00 0.00 O ATOM 0 H GLU A 34 6.694 14.156 -10.294 1.00 0.00 H new ATOM 0 HA GLU A 34 6.563 12.294 -12.370 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.772 15.035 -12.002 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.074 14.156 -13.488 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.237 14.118 -12.772 1.00 0.00 H new ATOM 0 HG3 GLU A 34 5.851 15.755 -12.896 1.00 0.00 H new ATOM 562 N LYS A 35 9.628 12.814 -11.229 1.00 0.00 N ATOM 563 CA LYS A 35 10.970 12.247 -11.180 1.00 0.00 C ATOM 564 C LYS A 35 10.962 10.887 -10.490 1.00 0.00 C ATOM 565 O LYS A 35 11.926 10.127 -10.582 1.00 0.00 O ATOM 566 CB LYS A 35 11.920 13.197 -10.446 1.00 0.00 C ATOM 567 CG LYS A 35 13.151 13.571 -11.254 1.00 0.00 C ATOM 568 CD LYS A 35 14.150 12.427 -11.311 1.00 0.00 C ATOM 569 CE LYS A 35 15.381 12.802 -12.121 1.00 0.00 C ATOM 570 NZ LYS A 35 15.107 12.790 -13.584 1.00 0.00 N ATOM 0 H LYS A 35 9.512 13.669 -10.685 1.00 0.00 H new ATOM 0 HA LYS A 35 11.318 12.113 -12.204 1.00 0.00 H new ATOM 0 HB2 LYS A 35 11.379 14.106 -10.182 1.00 0.00 H new ATOM 0 HB3 LYS A 35 12.236 12.732 -9.512 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.853 13.846 -12.266 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.625 14.447 -10.812 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.449 12.153 -10.299 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.676 11.550 -11.752 1.00 0.00 H new ATOM 0 HE2 LYS A 35 15.723 13.793 -11.824 1.00 0.00 H new ATOM 0 HE3 LYS A 35 16.189 12.106 -11.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 15.971 13.051 -14.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 14.805 11.838 -13.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.354 13.473 -13.802 1.00 0.00 H new ATOM 584 N PHE A 36 9.867 10.585 -9.800 1.00 0.00 N ATOM 585 CA PHE A 36 9.732 9.315 -9.097 1.00 0.00 C ATOM 586 C PHE A 36 9.477 8.174 -10.078 1.00 0.00 C ATOM 587 O PHE A 36 10.062 7.098 -9.960 1.00 0.00 O ATOM 588 CB PHE A 36 8.594 9.390 -8.077 1.00 0.00 C ATOM 589 CG PHE A 36 8.961 8.843 -6.727 1.00 0.00 C ATOM 590 CD1 PHE A 36 9.566 9.652 -5.779 1.00 0.00 C ATOM 591 CD2 PHE A 36 8.702 7.520 -6.407 1.00 0.00 C ATOM 592 CE1 PHE A 36 9.905 9.152 -4.536 1.00 0.00 C ATOM 593 CE2 PHE A 36 9.038 7.015 -5.166 1.00 0.00 C ATOM 594 CZ PHE A 36 9.642 7.831 -4.229 1.00 0.00 C ATOM 0 H PHE A 36 9.060 11.203 -9.713 1.00 0.00 H new ATOM 0 HA PHE A 36 10.667 9.118 -8.573 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.284 10.429 -7.967 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.735 8.840 -8.462 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.775 10.685 -6.014 1.00 0.00 H new ATOM 0 HD2 PHE A 36 8.232 6.876 -7.136 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.375 9.793 -3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 36 8.829 5.983 -4.928 1.00 0.00 H new ATOM 0 HZ PHE A 36 9.908 7.437 -3.259 1.00 0.00 H new ATOM 604 N GLU A 37 8.597 8.419 -11.045 1.00 0.00 N ATOM 605 CA GLU A 37 8.263 7.412 -12.044 1.00 0.00 C ATOM 606 C GLU A 37 9.434 7.177 -12.994 1.00 0.00 C ATOM 607 O GLU A 37 9.765 8.035 -13.812 1.00 0.00 O ATOM 608 CB GLU A 37 7.027 7.840 -12.838 1.00 0.00 C ATOM 609 CG GLU A 37 6.838 7.070 -14.134 1.00 0.00 C ATOM 610 CD GLU A 37 6.655 5.582 -13.907 1.00 0.00 C ATOM 611 OE1 GLU A 37 7.674 4.867 -13.811 1.00 0.00 O ATOM 612 OE2 GLU A 37 5.493 5.132 -13.825 1.00 0.00 O ATOM 0 H GLU A 37 8.104 9.305 -11.157 1.00 0.00 H new ATOM 0 HA GLU A 37 8.047 6.479 -11.523 1.00 0.00 H new ATOM 0 HB2 GLU A 37 6.142 7.709 -12.215 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.102 8.903 -13.065 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.969 7.463 -14.662 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.702 7.232 -14.778 1.00 0.00 H new ATOM 619 N ARG A 38 10.057 6.009 -12.877 1.00 0.00 N ATOM 620 CA ARG A 38 11.193 5.661 -13.722 1.00 0.00 C ATOM 621 C ARG A 38 10.758 5.489 -15.174 1.00 0.00 C ATOM 622 O ARG A 38 11.192 6.232 -16.054 1.00 0.00 O ATOM 623 CB ARG A 38 11.855 4.376 -13.221 1.00 0.00 C ATOM 624 CG ARG A 38 12.837 4.601 -12.082 1.00 0.00 C ATOM 625 CD ARG A 38 12.164 4.442 -10.728 1.00 0.00 C ATOM 626 NE ARG A 38 11.841 3.048 -10.437 1.00 0.00 N ATOM 627 CZ ARG A 38 11.260 2.648 -9.311 1.00 0.00 C ATOM 628 NH1 ARG A 38 10.938 3.532 -8.377 1.00 0.00 N ATOM 629 NH2 ARG A 38 10.998 1.361 -9.120 1.00 0.00 N ATOM 0 H ARG A 38 9.794 5.288 -12.205 1.00 0.00 H new ATOM 0 HA ARG A 38 11.914 6.477 -13.671 1.00 0.00 H new ATOM 0 HB2 ARG A 38 11.081 3.683 -12.891 1.00 0.00 H new ATOM 0 HB3 ARG A 38 12.377 3.899 -14.051 1.00 0.00 H new ATOM 0 HG2 ARG A 38 13.661 3.893 -12.165 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.266 5.600 -12.162 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.820 4.832 -9.949 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.252 5.038 -10.705 1.00 0.00 H new ATOM 0 HE ARG A 38 12.074 2.343 -11.136 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.136 4.522 -8.522 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.492 3.222 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.243 0.679 -9.838 1.00 0.00 H new ATOM 0 HH22 ARG A 38 10.552 1.054 -8.256 1.00 0.00 H new ATOM 643 N GLN A 39 9.899 4.504 -15.416 1.00 0.00 N ATOM 644 CA GLN A 39 9.407 4.234 -16.762 1.00 0.00 C ATOM 645 C GLN A 39 8.567 5.397 -17.278 1.00 0.00 C ATOM 646 O GLN A 39 7.425 5.584 -16.859 1.00 0.00 O ATOM 647 CB GLN A 39 8.580 2.947 -16.776 1.00 0.00 C ATOM 648 CG GLN A 39 9.223 1.819 -17.567 1.00 0.00 C ATOM 649 CD GLN A 39 8.290 0.642 -17.769 1.00 0.00 C ATOM 650 OE1 GLN A 39 7.177 0.796 -18.273 1.00 0.00 O ATOM 651 NE2 GLN A 39 8.740 -0.545 -17.377 1.00 0.00 N ATOM 0 H GLN A 39 9.530 3.880 -14.698 1.00 0.00 H new ATOM 0 HA GLN A 39 10.268 4.112 -17.419 1.00 0.00 H new ATOM 0 HB2 GLN A 39 8.422 2.616 -15.750 1.00 0.00 H new ATOM 0 HB3 GLN A 39 7.598 3.161 -17.197 1.00 0.00 H new ATOM 0 HG2 GLN A 39 9.540 2.197 -18.539 1.00 0.00 H new ATOM 0 HG3 GLN A 39 10.120 1.482 -17.048 1.00 0.00 H new ATOM 0 HE21 GLN A 39 9.669 -0.627 -16.964 1.00 0.00 H new ATOM 0 HE22 GLN A 39 8.156 -1.374 -17.489 1.00 0.00 H new ATOM 660 N GLN A 40 9.140 6.176 -18.190 1.00 0.00 N ATOM 661 CA GLN A 40 8.444 7.322 -18.763 1.00 0.00 C ATOM 662 C GLN A 40 7.441 6.875 -19.822 1.00 0.00 C ATOM 663 O GLN A 40 7.721 5.976 -20.615 1.00 0.00 O ATOM 664 CB GLN A 40 9.447 8.302 -19.373 1.00 0.00 C ATOM 665 CG GLN A 40 10.028 7.832 -20.697 1.00 0.00 C ATOM 666 CD GLN A 40 11.132 8.739 -21.204 1.00 0.00 C ATOM 667 OE1 GLN A 40 11.765 9.458 -20.431 1.00 0.00 O ATOM 668 NE2 GLN A 40 11.369 8.710 -22.510 1.00 0.00 N ATOM 0 H GLN A 40 10.085 6.034 -18.548 1.00 0.00 H new ATOM 0 HA GLN A 40 7.900 7.823 -17.962 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.958 9.265 -19.522 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.260 8.464 -18.666 1.00 0.00 H new ATOM 0 HG2 GLN A 40 10.418 6.821 -20.580 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.233 7.782 -21.441 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.820 8.099 -23.114 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.100 9.299 -22.909 1.00 0.00 H new ATOM 677 N ARG A 41 6.274 7.510 -19.829 1.00 0.00 N ATOM 678 CA ARG A 41 5.229 7.177 -20.790 1.00 0.00 C ATOM 679 C ARG A 41 5.407 7.969 -22.082 1.00 0.00 C ATOM 680 O ARG A 41 6.192 8.915 -22.139 1.00 0.00 O ATOM 681 CB ARG A 41 3.849 7.457 -20.193 1.00 0.00 C ATOM 682 CG ARG A 41 2.878 6.296 -20.331 1.00 0.00 C ATOM 683 CD ARG A 41 2.627 5.950 -21.790 1.00 0.00 C ATOM 684 NE ARG A 41 1.563 4.961 -21.943 1.00 0.00 N ATOM 685 CZ ARG A 41 1.329 4.302 -23.072 1.00 0.00 C ATOM 686 NH1 ARG A 41 2.081 4.524 -24.141 1.00 0.00 N ATOM 687 NH2 ARG A 41 0.342 3.417 -23.133 1.00 0.00 N ATOM 0 H ARG A 41 6.028 8.258 -19.180 1.00 0.00 H new ATOM 0 HA ARG A 41 5.308 6.115 -21.021 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.962 7.701 -19.137 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.424 8.335 -20.679 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.276 5.424 -19.812 1.00 0.00 H new ATOM 0 HG3 ARG A 41 1.934 6.550 -19.849 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.362 6.855 -22.337 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.545 5.566 -22.235 1.00 0.00 H new ATOM 0 HE ARG A 41 0.967 4.766 -21.139 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.842 5.202 -24.098 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.899 4.016 -25.007 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.238 3.242 -22.312 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.163 2.911 -24.001 1.00 0.00 H new TER 701 ARG A 41