USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot 170:sc= 0 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.86 K(o=0.86,f=-6.4!) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.616 K(o=1.2,f=0.53) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= 0.59 USER MOD Single : A 6 SER OG : rot 180:sc= 0.384 USER MOD Single : A 7 HIS : no HD1:sc= -0.736 X(o=-0.74,f=-0.97) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 90:sc= 0.513 USER MOD Single : A 13 GLN : amide:sc= -0.0486 X(o=-0.049,f=-0.19) USER MOD Single : A 15 SER OG : rot 180:sc= -0.105 USER MOD Single : A 17 ASN : amide:sc= 0.105 K(o=0.11,f=-3!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -149:sc= -1.06 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -1.28 USER MOD Single : A 32 SER OG : rot 58:sc= 1.5 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= -0.024 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -140:sc= -0.137 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -3.983 -0.647 -10.400 1.00 1.05 N ATOM 78 CA ALA A 5 -4.129 -2.024 -9.899 1.00 0.86 C ATOM 79 C ALA A 5 -5.023 -2.037 -8.647 1.00 0.67 C ATOM 80 O ALA A 5 -4.937 -1.107 -7.844 1.00 0.71 O ATOM 81 CB ALA A 5 -2.749 -2.613 -9.589 1.00 1.00 C ATOM 0 HA ALA A 5 -4.603 -2.638 -10.665 1.00 0.86 H new ATOM 0 HB1 ALA A 5 -2.863 -3.632 -9.219 1.00 1.00 H new ATOM 0 HB2 ALA A 5 -2.145 -2.622 -10.496 1.00 1.00 H new ATOM 0 HB3 ALA A 5 -2.256 -2.005 -8.831 1.00 1.00 H new ATOM 87 N SER A 6 -5.867 -3.053 -8.433 1.00 0.62 N ATOM 88 CA SER A 6 -6.663 -3.082 -7.195 1.00 0.59 C ATOM 89 C SER A 6 -5.817 -3.527 -6.002 1.00 0.48 C ATOM 90 O SER A 6 -4.896 -4.334 -6.123 1.00 0.41 O ATOM 91 CB SER A 6 -7.967 -3.873 -7.321 1.00 0.66 C ATOM 92 OG SER A 6 -7.769 -5.269 -7.305 1.00 0.68 O ATOM 0 H SER A 6 -6.016 -3.836 -9.069 1.00 0.62 H new ATOM 0 HA SER A 6 -6.978 -2.055 -7.009 1.00 0.59 H new ATOM 0 HB2 SER A 6 -8.633 -3.597 -6.504 1.00 0.66 H new ATOM 0 HB3 SER A 6 -8.467 -3.593 -8.248 1.00 0.66 H new ATOM 0 HG SER A 6 -8.634 -5.723 -7.387 1.00 0.68 H new ATOM 98 N HIS A 7 -6.157 -3.022 -4.816 1.00 0.57 N ATOM 99 CA HIS A 7 -5.542 -3.441 -3.539 1.00 0.56 C ATOM 100 C HIS A 7 -5.720 -4.946 -3.294 1.00 0.59 C ATOM 101 O HIS A 7 -4.848 -5.610 -2.740 1.00 0.71 O ATOM 102 CB HIS A 7 -6.103 -2.588 -2.381 1.00 0.79 C ATOM 103 CG HIS A 7 -7.467 -1.977 -2.622 1.00 0.98 C ATOM 104 ND1 HIS A 7 -8.693 -2.609 -2.400 1.00 1.35 N ATOM 105 CD2 HIS A 7 -7.699 -0.750 -3.174 1.00 1.14 C ATOM 106 CE1 HIS A 7 -9.636 -1.747 -2.823 1.00 1.66 C ATOM 107 NE2 HIS A 7 -9.066 -0.625 -3.293 1.00 1.52 N ATOM 0 H HIS A 7 -6.873 -2.304 -4.705 1.00 0.57 H new ATOM 0 HA HIS A 7 -4.467 -3.268 -3.594 1.00 0.56 H new ATOM 0 HB2 HIS A 7 -6.156 -3.210 -1.487 1.00 0.79 H new ATOM 0 HB3 HIS A 7 -5.397 -1.785 -2.169 1.00 0.79 H new ATOM 0 HD2 HIS A 7 -6.956 -0.020 -3.461 1.00 1.14 H new ATOM 0 HE1 HIS A 7 -10.700 -1.931 -2.789 1.00 1.66 H new ATOM 0 HE2 HIS A 7 -9.561 0.182 -3.673 1.00 1.52 H new ATOM 115 N LYS A 8 -6.815 -5.483 -3.825 1.00 0.70 N ATOM 116 CA LYS A 8 -7.167 -6.905 -3.855 1.00 0.83 C ATOM 117 C LYS A 8 -6.159 -7.714 -4.673 1.00 0.71 C ATOM 118 O LYS A 8 -5.452 -8.564 -4.133 1.00 0.80 O ATOM 119 CB LYS A 8 -8.588 -7.086 -4.421 1.00 0.97 C ATOM 120 CG LYS A 8 -9.669 -6.135 -3.882 1.00 2.63 C ATOM 121 CD LYS A 8 -9.774 -6.108 -2.350 1.00 3.52 C ATOM 122 CE LYS A 8 -11.155 -5.579 -1.933 1.00 5.27 C ATOM 123 NZ LYS A 8 -11.677 -6.275 -0.737 1.00 5.92 N ATOM 0 H LYS A 8 -7.525 -4.904 -4.274 1.00 0.70 H new ATOM 0 HA LYS A 8 -7.140 -7.281 -2.832 1.00 0.83 H new ATOM 0 HB2 LYS A 8 -8.541 -6.970 -5.504 1.00 0.97 H new ATOM 0 HB3 LYS A 8 -8.906 -8.110 -4.224 1.00 0.97 H new ATOM 0 HG2 LYS A 8 -9.461 -5.126 -4.239 1.00 2.63 H new ATOM 0 HG3 LYS A 8 -10.634 -6.427 -4.296 1.00 2.63 H new ATOM 0 HD2 LYS A 8 -9.621 -7.110 -1.948 1.00 3.52 H new ATOM 0 HD3 LYS A 8 -8.991 -5.475 -1.934 1.00 3.52 H new ATOM 0 HE2 LYS A 8 -11.088 -4.510 -1.730 1.00 5.27 H new ATOM 0 HE3 LYS A 8 -11.855 -5.703 -2.759 1.00 5.27 H new ATOM 0 HZ1 LYS A 8 -12.610 -5.888 -0.490 1.00 5.92 H new ATOM 0 HZ2 LYS A 8 -11.766 -7.291 -0.938 1.00 5.92 H new ATOM 0 HZ3 LYS A 8 -11.022 -6.136 0.059 1.00 5.92 H new ATOM 137 N ASP A 9 -6.048 -7.405 -5.962 1.00 0.63 N ATOM 138 CA ASP A 9 -5.139 -8.037 -6.918 1.00 0.70 C ATOM 139 C ASP A 9 -3.650 -7.830 -6.578 1.00 0.64 C ATOM 140 O ASP A 9 -2.821 -8.678 -6.925 1.00 0.73 O ATOM 141 CB ASP A 9 -5.455 -7.457 -8.306 1.00 0.85 C ATOM 142 CG ASP A 9 -6.600 -8.143 -9.065 1.00 1.98 C ATOM 143 OD1 ASP A 9 -7.047 -9.253 -8.673 1.00 3.35 O ATOM 144 OD2 ASP A 9 -7.013 -7.592 -10.116 1.00 2.47 O ATOM 0 H ASP A 9 -6.615 -6.673 -6.390 1.00 0.63 H new ATOM 0 HA ASP A 9 -5.298 -9.115 -6.885 1.00 0.70 H new ATOM 0 HB2 ASP A 9 -5.700 -6.401 -8.192 1.00 0.85 H new ATOM 0 HB3 ASP A 9 -4.554 -7.511 -8.917 1.00 0.85 H new ATOM 149 N ALA A 10 -3.300 -6.749 -5.874 1.00 0.57 N ATOM 150 CA ALA A 10 -1.957 -6.496 -5.346 1.00 0.57 C ATOM 151 C ALA A 10 -1.655 -7.225 -4.016 1.00 0.60 C ATOM 152 O ALA A 10 -0.516 -7.209 -3.547 1.00 0.69 O ATOM 153 CB ALA A 10 -1.782 -4.979 -5.209 1.00 0.52 C ATOM 0 H ALA A 10 -3.962 -6.006 -5.650 1.00 0.57 H new ATOM 0 HA ALA A 10 -1.233 -6.908 -6.049 1.00 0.57 H new ATOM 0 HB1 ALA A 10 -0.789 -4.761 -4.817 1.00 0.52 H new ATOM 0 HB2 ALA A 10 -1.897 -4.510 -6.186 1.00 0.52 H new ATOM 0 HB3 ALA A 10 -2.535 -4.586 -4.526 1.00 0.52 H new ATOM 159 N GLY A 11 -2.653 -7.854 -3.384 1.00 0.63 N ATOM 160 CA GLY A 11 -2.493 -8.549 -2.103 1.00 0.76 C ATOM 161 C GLY A 11 -2.246 -7.620 -0.907 1.00 0.65 C ATOM 162 O GLY A 11 -1.605 -8.041 0.059 1.00 0.79 O ATOM 0 H GLY A 11 -3.603 -7.895 -3.752 1.00 0.63 H new ATOM 0 HA2 GLY A 11 -3.388 -9.141 -1.910 1.00 0.76 H new ATOM 0 HA3 GLY A 11 -1.660 -9.248 -2.184 1.00 0.76 H new ATOM 166 N TYR A 12 -2.720 -6.368 -0.969 1.00 0.54 N ATOM 167 CA TYR A 12 -2.602 -5.385 0.113 1.00 0.63 C ATOM 168 C TYR A 12 -3.354 -5.866 1.365 1.00 0.79 C ATOM 169 O TYR A 12 -4.535 -6.238 1.310 1.00 1.34 O ATOM 170 CB TYR A 12 -3.019 -3.983 -0.380 1.00 0.74 C ATOM 171 CG TYR A 12 -3.375 -2.943 0.664 1.00 1.71 C ATOM 172 CD1 TYR A 12 -4.683 -2.901 1.191 1.00 1.99 C ATOM 173 CD2 TYR A 12 -2.452 -1.935 1.002 1.00 3.57 C ATOM 174 CE1 TYR A 12 -5.069 -1.855 2.051 1.00 2.89 C ATOM 175 CE2 TYR A 12 -2.842 -0.881 1.849 1.00 4.64 C ATOM 176 CZ TYR A 12 -4.144 -0.843 2.382 1.00 4.03 C ATOM 177 OH TYR A 12 -4.521 0.192 3.176 1.00 5.17 O ATOM 0 H TYR A 12 -3.205 -6.005 -1.789 1.00 0.54 H new ATOM 0 HA TYR A 12 -1.559 -5.292 0.415 1.00 0.63 H new ATOM 0 HB2 TYR A 12 -2.204 -3.585 -0.985 1.00 0.74 H new ATOM 0 HB3 TYR A 12 -3.878 -4.102 -1.040 1.00 0.74 H new ATOM 0 HD1 TYR A 12 -5.391 -3.675 0.934 1.00 1.99 H new ATOM 0 HD2 TYR A 12 -1.446 -1.971 0.612 1.00 3.57 H new ATOM 0 HE1 TYR A 12 -6.070 -1.828 2.456 1.00 2.89 H new ATOM 0 HE2 TYR A 12 -2.139 -0.098 2.091 1.00 4.64 H new ATOM 0 HH TYR A 12 -4.356 -0.038 4.114 1.00 5.17 H new ATOM 187 N GLN A 13 -2.633 -5.890 2.485 1.00 0.62 N ATOM 188 CA GLN A 13 -3.072 -6.387 3.792 1.00 0.68 C ATOM 189 C GLN A 13 -3.453 -5.238 4.733 1.00 0.64 C ATOM 190 O GLN A 13 -3.139 -4.079 4.486 1.00 0.65 O ATOM 191 CB GLN A 13 -2.033 -7.366 4.386 1.00 0.72 C ATOM 192 CG GLN A 13 -0.551 -7.016 4.158 1.00 0.72 C ATOM 193 CD GLN A 13 0.402 -8.021 4.768 1.00 0.80 C ATOM 194 OE1 GLN A 13 0.173 -9.225 4.825 1.00 0.88 O ATOM 195 NE2 GLN A 13 1.521 -7.560 5.261 1.00 0.85 N ATOM 0 H GLN A 13 -1.674 -5.544 2.508 1.00 0.62 H new ATOM 0 HA GLN A 13 -3.987 -6.963 3.658 1.00 0.68 H new ATOM 0 HB2 GLN A 13 -2.206 -7.437 5.460 1.00 0.72 H new ATOM 0 HB3 GLN A 13 -2.218 -8.355 3.968 1.00 0.72 H new ATOM 0 HG2 GLN A 13 -0.361 -6.950 3.087 1.00 0.72 H new ATOM 0 HG3 GLN A 13 -0.348 -6.031 4.579 1.00 0.72 H new ATOM 0 HE21 GLN A 13 1.723 -6.561 5.220 1.00 0.85 H new ATOM 0 HE22 GLN A 13 2.192 -8.199 5.687 1.00 0.85 H new ATOM 204 N GLU A 14 -4.168 -5.538 5.820 1.00 0.73 N ATOM 205 CA GLU A 14 -4.574 -4.504 6.787 1.00 0.78 C ATOM 206 C GLU A 14 -3.439 -4.055 7.734 1.00 0.73 C ATOM 207 O GLU A 14 -3.608 -3.078 8.470 1.00 0.77 O ATOM 208 CB GLU A 14 -5.817 -4.965 7.567 1.00 0.97 C ATOM 209 CG GLU A 14 -5.502 -6.072 8.577 1.00 1.09 C ATOM 210 CD GLU A 14 -6.590 -6.245 9.640 1.00 1.24 C ATOM 211 OE1 GLU A 14 -7.378 -7.224 9.580 1.00 2.05 O ATOM 212 OE2 GLU A 14 -6.640 -5.391 10.561 1.00 1.92 O ATOM 0 H GLU A 14 -4.478 -6.481 6.056 1.00 0.73 H new ATOM 0 HA GLU A 14 -4.827 -3.616 6.208 1.00 0.78 H new ATOM 0 HB2 GLU A 14 -6.249 -4.113 8.091 1.00 0.97 H new ATOM 0 HB3 GLU A 14 -6.570 -5.323 6.865 1.00 0.97 H new ATOM 0 HG2 GLU A 14 -5.370 -7.014 8.045 1.00 1.09 H new ATOM 0 HG3 GLU A 14 -4.555 -5.848 9.068 1.00 1.09 H new ATOM 219 N SER A 15 -2.311 -4.777 7.755 1.00 0.74 N ATOM 220 CA SER A 15 -1.157 -4.497 8.626 1.00 0.70 C ATOM 221 C SER A 15 0.190 -4.790 7.934 1.00 0.81 C ATOM 222 O SER A 15 0.252 -5.723 7.133 1.00 1.17 O ATOM 223 CB SER A 15 -1.203 -5.252 9.972 1.00 0.73 C ATOM 224 OG SER A 15 -2.365 -6.040 10.182 1.00 1.33 O ATOM 0 H SER A 15 -2.170 -5.590 7.155 1.00 0.74 H new ATOM 0 HA SER A 15 -1.231 -3.429 8.833 1.00 0.70 H new ATOM 0 HB2 SER A 15 -0.328 -5.898 10.038 1.00 0.73 H new ATOM 0 HB3 SER A 15 -1.125 -4.526 10.781 1.00 0.73 H new ATOM 0 HG SER A 15 -2.308 -6.481 11.055 1.00 1.33 H new ATOM 230 N PRO A 16 1.280 -4.069 8.281 1.00 0.61 N ATOM 231 CA PRO A 16 2.603 -4.166 7.643 1.00 0.54 C ATOM 232 C PRO A 16 3.231 -5.568 7.602 1.00 0.52 C ATOM 233 O PRO A 16 2.884 -6.452 8.389 1.00 0.67 O ATOM 234 CB PRO A 16 3.500 -3.214 8.444 1.00 0.48 C ATOM 235 CG PRO A 16 2.524 -2.152 8.937 1.00 0.61 C ATOM 236 CD PRO A 16 1.299 -2.991 9.263 1.00 0.50 C ATOM 0 HA PRO A 16 2.496 -3.910 6.589 1.00 0.54 H new ATOM 0 HB2 PRO A 16 3.992 -3.725 9.272 1.00 0.48 H new ATOM 0 HB3 PRO A 16 4.286 -2.783 7.824 1.00 0.48 H new ATOM 0 HG2 PRO A 16 2.902 -1.622 9.811 1.00 0.61 H new ATOM 0 HG3 PRO A 16 2.316 -1.401 8.175 1.00 0.61 H new ATOM 0 HD2 PRO A 16 1.355 -3.387 10.277 1.00 0.50 H new ATOM 0 HD3 PRO A 16 0.389 -2.393 9.205 1.00 0.50 H new ATOM 244 N ASN A 17 4.221 -5.765 6.728 1.00 0.47 N ATOM 245 CA ASN A 17 5.050 -6.975 6.670 1.00 0.54 C ATOM 246 C ASN A 17 6.408 -6.710 7.338 1.00 0.47 C ATOM 247 O ASN A 17 7.330 -6.185 6.709 1.00 0.52 O ATOM 248 CB ASN A 17 5.149 -7.432 5.204 1.00 0.69 C ATOM 249 CG ASN A 17 6.067 -8.627 4.988 1.00 0.84 C ATOM 250 OD1 ASN A 17 6.733 -9.131 5.886 1.00 1.02 O ATOM 251 ND2 ASN A 17 6.129 -9.127 3.780 1.00 0.94 N ATOM 0 H ASN A 17 4.476 -5.072 6.024 1.00 0.47 H new ATOM 0 HA ASN A 17 4.601 -7.795 7.230 1.00 0.54 H new ATOM 0 HB2 ASN A 17 4.151 -7.684 4.845 1.00 0.69 H new ATOM 0 HB3 ASN A 17 5.505 -6.599 4.598 1.00 0.69 H new ATOM 0 HD21 ASN A 17 6.728 -9.930 3.591 1.00 0.94 H new ATOM 0 HD22 ASN A 17 5.578 -8.713 3.028 1.00 0.94 H new ATOM 258 N GLY A 18 6.528 -7.072 8.619 1.00 0.60 N ATOM 259 CA GLY A 18 7.695 -6.766 9.447 1.00 0.66 C ATOM 260 C GLY A 18 7.988 -5.264 9.459 1.00 0.69 C ATOM 261 O GLY A 18 7.218 -4.484 10.022 1.00 0.91 O ATOM 0 H GLY A 18 5.806 -7.593 9.116 1.00 0.60 H new ATOM 0 HA2 GLY A 18 7.522 -7.113 10.466 1.00 0.66 H new ATOM 0 HA3 GLY A 18 8.564 -7.305 9.069 1.00 0.66 H new ATOM 265 N ALA A 19 9.077 -4.859 8.802 1.00 0.79 N ATOM 266 CA ALA A 19 9.455 -3.455 8.639 1.00 1.06 C ATOM 267 C ALA A 19 8.817 -2.748 7.422 1.00 0.88 C ATOM 268 O ALA A 19 8.821 -1.510 7.366 1.00 1.27 O ATOM 269 CB ALA A 19 10.986 -3.388 8.581 1.00 1.50 C ATOM 0 H ALA A 19 9.730 -5.507 8.362 1.00 0.79 H new ATOM 0 HA ALA A 19 9.063 -2.906 9.495 1.00 1.06 H new ATOM 0 HB1 ALA A 19 11.300 -2.351 8.459 1.00 1.50 H new ATOM 0 HB2 ALA A 19 11.403 -3.788 9.505 1.00 1.50 H new ATOM 0 HB3 ALA A 19 11.344 -3.977 7.737 1.00 1.50 H new ATOM 275 N LYS A 20 8.303 -3.486 6.422 1.00 0.46 N ATOM 276 CA LYS A 20 7.805 -2.915 5.161 1.00 0.45 C ATOM 277 C LYS A 20 6.332 -2.539 5.273 1.00 0.36 C ATOM 278 O LYS A 20 5.498 -3.338 5.697 1.00 0.30 O ATOM 279 CB LYS A 20 8.022 -3.895 4.008 1.00 0.63 C ATOM 280 CG LYS A 20 9.490 -4.321 3.838 1.00 0.83 C ATOM 281 CD LYS A 20 9.554 -5.844 3.820 1.00 0.76 C ATOM 282 CE LYS A 20 11.009 -6.323 3.866 1.00 1.05 C ATOM 283 NZ LYS A 20 11.088 -7.797 3.851 1.00 1.63 N ATOM 0 H LYS A 20 8.222 -4.502 6.468 1.00 0.46 H new ATOM 0 HA LYS A 20 8.370 -2.005 4.956 1.00 0.45 H new ATOM 0 HB2 LYS A 20 7.411 -4.782 4.175 1.00 0.63 H new ATOM 0 HB3 LYS A 20 7.674 -3.438 3.082 1.00 0.63 H new ATOM 0 HG2 LYS A 20 9.898 -3.914 2.913 1.00 0.83 H new ATOM 0 HG3 LYS A 20 10.096 -3.926 4.654 1.00 0.83 H new ATOM 0 HD2 LYS A 20 9.006 -6.247 4.672 1.00 0.76 H new ATOM 0 HD3 LYS A 20 9.069 -6.223 2.921 1.00 0.76 H new ATOM 0 HE2 LYS A 20 11.555 -5.919 3.013 1.00 1.05 H new ATOM 0 HE3 LYS A 20 11.492 -5.940 4.765 1.00 1.05 H new ATOM 0 HZ1 LYS A 20 12.085 -8.092 3.883 1.00 1.63 H new ATOM 0 HZ2 LYS A 20 10.587 -8.180 4.678 1.00 1.63 H new ATOM 0 HZ3 LYS A 20 10.648 -8.159 2.981 1.00 1.63 H new ATOM 297 N ARG A 21 6.022 -1.312 4.858 1.00 0.44 N ATOM 298 CA ARG A 21 4.721 -0.645 5.016 1.00 0.38 C ATOM 299 C ARG A 21 4.497 0.343 3.879 1.00 0.42 C ATOM 300 O ARG A 21 5.468 0.896 3.367 1.00 0.70 O ATOM 301 CB ARG A 21 4.685 -0.004 6.422 1.00 0.62 C ATOM 302 CG ARG A 21 4.131 1.421 6.572 1.00 0.46 C ATOM 303 CD ARG A 21 3.985 1.734 8.070 1.00 0.64 C ATOM 304 NE ARG A 21 3.169 2.933 8.342 1.00 1.03 N ATOM 305 CZ ARG A 21 2.830 3.354 9.555 1.00 2.27 C ATOM 306 NH1 ARG A 21 3.215 2.735 10.632 1.00 3.23 N ATOM 307 NH2 ARG A 21 2.089 4.405 9.749 1.00 2.71 N ATOM 0 H ARG A 21 6.702 -0.723 4.378 1.00 0.44 H new ATOM 0 HA ARG A 21 3.894 -1.352 4.952 1.00 0.38 H new ATOM 0 HB2 ARG A 21 4.097 -0.656 7.067 1.00 0.62 H new ATOM 0 HB3 ARG A 21 5.703 -0.005 6.811 1.00 0.62 H new ATOM 0 HG2 ARG A 21 4.801 2.139 6.099 1.00 0.46 H new ATOM 0 HG3 ARG A 21 3.166 1.507 6.072 1.00 0.46 H new ATOM 0 HD2 ARG A 21 3.535 0.876 8.570 1.00 0.64 H new ATOM 0 HD3 ARG A 21 4.976 1.872 8.503 1.00 0.64 H new ATOM 0 HE ARG A 21 2.843 3.476 7.543 1.00 1.03 H new ATOM 0 HH11 ARG A 21 3.795 1.899 10.560 1.00 3.23 H new ATOM 0 HH12 ARG A 21 2.937 3.085 11.549 1.00 3.23 H new ATOM 0 HH21 ARG A 21 1.745 4.940 8.952 1.00 2.71 H new ATOM 0 HH22 ARG A 21 1.852 4.694 10.698 1.00 2.71 H new ATOM 321 N CYS A 22 3.249 0.625 3.522 1.00 0.35 N ATOM 322 CA CYS A 22 2.901 1.561 2.454 1.00 0.42 C ATOM 323 C CYS A 22 3.613 2.914 2.597 1.00 0.63 C ATOM 324 O CYS A 22 4.355 3.350 1.718 1.00 1.25 O ATOM 325 CB CYS A 22 1.382 1.725 2.477 1.00 0.40 C ATOM 326 SG CYS A 22 0.653 0.241 1.786 1.00 0.40 S ATOM 0 H CYS A 22 2.436 0.204 3.972 1.00 0.35 H new ATOM 0 HA CYS A 22 3.235 1.163 1.496 1.00 0.42 H new ATOM 0 HB2 CYS A 22 1.031 1.882 3.497 1.00 0.40 H new ATOM 0 HB3 CYS A 22 1.085 2.600 1.899 1.00 0.40 H new ATOM 0 HG CYS A 22 -0.465 0.542 1.194 1.00 0.40 H new ATOM 331 N GLY A 23 3.498 3.523 3.770 1.00 0.76 N ATOM 332 CA GLY A 23 4.142 4.783 4.123 1.00 0.88 C ATOM 333 C GLY A 23 5.684 4.822 4.092 1.00 1.41 C ATOM 334 O GLY A 23 6.249 5.912 4.206 1.00 2.00 O ATOM 0 H GLY A 23 2.934 3.140 4.529 1.00 0.76 H new ATOM 0 HA2 GLY A 23 3.771 5.553 3.446 1.00 0.88 H new ATOM 0 HA3 GLY A 23 3.818 5.058 5.127 1.00 0.88 H new ATOM 338 N THR A 24 6.363 3.676 3.907 1.00 1.53 N ATOM 339 CA THR A 24 7.818 3.554 3.638 1.00 2.19 C ATOM 340 C THR A 24 8.141 2.912 2.271 1.00 1.95 C ATOM 341 O THR A 24 9.261 3.046 1.777 1.00 2.74 O ATOM 342 CB THR A 24 8.544 2.869 4.808 1.00 2.88 C ATOM 343 OG1 THR A 24 9.945 2.931 4.667 1.00 3.21 O ATOM 344 CG2 THR A 24 8.169 1.404 4.960 1.00 4.45 C ATOM 0 H THR A 24 5.899 2.768 3.941 1.00 1.53 H new ATOM 0 HA THR A 24 8.207 4.569 3.564 1.00 2.19 H new ATOM 0 HB THR A 24 8.224 3.420 5.692 1.00 2.88 H new ATOM 0 HG1 THR A 24 10.371 2.487 5.430 1.00 3.21 H new ATOM 0 HG21 THR A 24 8.713 0.975 5.801 1.00 4.45 H new ATOM 0 HG22 THR A 24 7.097 1.320 5.139 1.00 4.45 H new ATOM 0 HG23 THR A 24 8.428 0.866 4.048 1.00 4.45 H new ATOM 352 N CYS A 25 7.154 2.293 1.604 1.00 1.13 N ATOM 353 CA CYS A 25 7.194 1.805 0.216 1.00 0.85 C ATOM 354 C CYS A 25 7.490 2.920 -0.794 1.00 1.05 C ATOM 355 O CYS A 25 8.089 2.709 -1.850 1.00 2.04 O ATOM 356 CB CYS A 25 5.807 1.214 -0.090 1.00 0.84 C ATOM 357 SG CYS A 25 5.670 0.515 -1.724 1.00 0.78 S ATOM 0 H CYS A 25 6.253 2.109 2.045 1.00 1.13 H new ATOM 0 HA CYS A 25 7.994 1.071 0.123 1.00 0.85 H new ATOM 0 HB2 CYS A 25 5.580 0.442 0.646 1.00 0.84 H new ATOM 0 HB3 CYS A 25 5.056 1.995 0.026 1.00 0.84 H new ATOM 0 HG CYS A 25 4.472 0.040 -1.894 1.00 0.78 H new ATOM 362 N ARG A 26 7.057 4.142 -0.466 1.00 2.07 N ATOM 363 CA ARG A 26 7.120 5.340 -1.324 1.00 2.71 C ATOM 364 C ARG A 26 6.265 5.245 -2.594 1.00 1.90 C ATOM 365 O ARG A 26 6.125 6.243 -3.298 1.00 2.46 O ATOM 366 CB ARG A 26 8.570 5.795 -1.602 1.00 3.77 C ATOM 367 CG ARG A 26 9.553 5.455 -0.468 1.00 4.29 C ATOM 368 CD ARG A 26 10.937 6.077 -0.659 1.00 4.76 C ATOM 369 NE ARG A 26 10.921 7.542 -0.545 1.00 6.00 N ATOM 370 CZ ARG A 26 11.048 8.266 0.545 1.00 7.28 C ATOM 371 NH1 ARG A 26 11.197 7.752 1.729 1.00 7.77 N ATOM 372 NH2 ARG A 26 11.027 9.560 0.460 1.00 8.44 N ATOM 0 H ARG A 26 6.635 4.336 0.442 1.00 2.07 H new ATOM 0 HA ARG A 26 6.656 6.135 -0.740 1.00 2.71 H new ATOM 0 HB2 ARG A 26 8.917 5.329 -2.524 1.00 3.77 H new ATOM 0 HB3 ARG A 26 8.578 6.872 -1.767 1.00 3.77 H new ATOM 0 HG2 ARG A 26 9.136 5.797 0.479 1.00 4.29 H new ATOM 0 HG3 ARG A 26 9.656 4.372 -0.398 1.00 4.29 H new ATOM 0 HD2 ARG A 26 11.621 5.666 0.084 1.00 4.76 H new ATOM 0 HD3 ARG A 26 11.325 5.797 -1.639 1.00 4.76 H new ATOM 0 HE ARG A 26 10.796 8.059 -1.415 1.00 6.00 H new ATOM 0 HH11 ARG A 26 11.220 6.739 1.846 1.00 7.77 H new ATOM 0 HH12 ARG A 26 11.291 8.362 2.541 1.00 7.77 H new ATOM 0 HH21 ARG A 26 10.912 10.010 -0.448 1.00 8.44 H new ATOM 0 HH22 ARG A 26 11.125 10.128 1.302 1.00 8.44 H new ATOM 386 N GLN A 27 5.605 4.104 -2.840 1.00 0.91 N ATOM 387 CA GLN A 27 4.415 4.074 -3.690 1.00 1.12 C ATOM 388 C GLN A 27 3.227 4.770 -2.999 1.00 1.18 C ATOM 389 O GLN A 27 2.380 5.327 -3.689 1.00 2.00 O ATOM 390 CB GLN A 27 4.060 2.633 -4.081 1.00 1.62 C ATOM 391 CG GLN A 27 5.187 1.864 -4.791 1.00 2.17 C ATOM 392 CD GLN A 27 5.672 2.542 -6.065 1.00 2.23 C ATOM 393 OE1 GLN A 27 6.712 3.192 -6.098 1.00 2.50 O ATOM 394 NE2 GLN A 27 4.966 2.416 -7.161 1.00 2.93 N ATOM 0 H GLN A 27 5.877 3.196 -2.463 1.00 0.91 H new ATOM 0 HA GLN A 27 4.638 4.624 -4.604 1.00 1.12 H new ATOM 0 HB2 GLN A 27 3.776 2.086 -3.182 1.00 1.62 H new ATOM 0 HB3 GLN A 27 3.186 2.652 -4.732 1.00 1.62 H new ATOM 0 HG2 GLN A 27 6.027 1.751 -4.106 1.00 2.17 H new ATOM 0 HG3 GLN A 27 4.836 0.861 -5.033 1.00 2.17 H new ATOM 0 HE21 GLN A 27 4.099 1.879 -7.150 1.00 2.93 H new ATOM 0 HE22 GLN A 27 5.283 2.855 -8.025 1.00 2.93 H new ATOM 403 N PHE A 28 3.185 4.830 -1.660 1.00 0.79 N ATOM 404 CA PHE A 28 2.165 5.595 -0.940 1.00 0.69 C ATOM 405 C PHE A 28 2.223 7.097 -1.260 1.00 0.68 C ATOM 406 O PHE A 28 3.285 7.738 -1.257 1.00 1.10 O ATOM 407 CB PHE A 28 2.247 5.355 0.567 1.00 0.75 C ATOM 408 CG PHE A 28 1.199 6.128 1.344 1.00 0.65 C ATOM 409 CD1 PHE A 28 -0.137 5.685 1.348 1.00 2.07 C ATOM 410 CD2 PHE A 28 1.540 7.327 1.998 1.00 2.00 C ATOM 411 CE1 PHE A 28 -1.129 6.440 1.996 1.00 2.26 C ATOM 412 CE2 PHE A 28 0.546 8.080 2.647 1.00 1.88 C ATOM 413 CZ PHE A 28 -0.787 7.639 2.644 1.00 0.89 C ATOM 0 H PHE A 28 3.852 4.353 -1.053 1.00 0.79 H new ATOM 0 HA PHE A 28 1.200 5.230 -1.291 1.00 0.69 H new ATOM 0 HB2 PHE A 28 2.129 4.290 0.767 1.00 0.75 H new ATOM 0 HB3 PHE A 28 3.238 5.638 0.922 1.00 0.75 H new ATOM 0 HD1 PHE A 28 -0.400 4.763 0.852 1.00 2.07 H new ATOM 0 HD2 PHE A 28 2.565 7.668 2.001 1.00 2.00 H new ATOM 0 HE1 PHE A 28 -2.154 6.099 1.996 1.00 2.26 H new ATOM 0 HE2 PHE A 28 0.808 9.000 3.149 1.00 1.88 H new ATOM 0 HZ PHE A 28 -1.550 8.221 3.140 1.00 0.89 H new ATOM 423 N ARG A 29 1.040 7.653 -1.513 1.00 0.48 N ATOM 424 CA ARG A 29 0.809 8.939 -2.164 1.00 0.51 C ATOM 425 C ARG A 29 -0.265 9.708 -1.367 1.00 0.62 C ATOM 426 O ARG A 29 -1.458 9.497 -1.594 1.00 0.84 O ATOM 427 CB ARG A 29 0.439 8.589 -3.623 1.00 0.63 C ATOM 428 CG ARG A 29 0.113 9.774 -4.524 1.00 0.86 C ATOM 429 CD ARG A 29 1.327 10.687 -4.716 1.00 0.97 C ATOM 430 NE ARG A 29 0.970 11.895 -5.478 1.00 1.19 N ATOM 431 CZ ARG A 29 1.735 12.559 -6.324 1.00 1.88 C ATOM 432 NH1 ARG A 29 2.913 12.157 -6.698 1.00 2.71 N ATOM 433 NH2 ARG A 29 1.328 13.679 -6.830 1.00 2.06 N ATOM 0 H ARG A 29 0.168 7.191 -1.254 1.00 0.48 H new ATOM 0 HA ARG A 29 1.667 9.611 -2.184 1.00 0.51 H new ATOM 0 HB2 ARG A 29 1.267 8.036 -4.066 1.00 0.63 H new ATOM 0 HB3 ARG A 29 -0.420 7.919 -3.610 1.00 0.63 H new ATOM 0 HG2 ARG A 29 -0.227 9.411 -5.494 1.00 0.86 H new ATOM 0 HG3 ARG A 29 -0.708 10.346 -4.091 1.00 0.86 H new ATOM 0 HD2 ARG A 29 1.728 10.973 -3.743 1.00 0.97 H new ATOM 0 HD3 ARG A 29 2.115 10.144 -5.238 1.00 0.97 H new ATOM 0 HE ARG A 29 0.028 12.259 -5.337 1.00 1.19 H new ATOM 0 HH11 ARG A 29 3.293 11.283 -6.334 1.00 2.71 H new ATOM 0 HH12 ARG A 29 3.457 12.715 -7.356 1.00 2.71 H new ATOM 0 HH21 ARG A 29 0.413 14.051 -6.575 1.00 2.06 H new ATOM 0 HH22 ARG A 29 1.922 14.189 -7.483 1.00 2.06 H new ATOM 447 N PRO A 30 0.121 10.548 -0.386 1.00 0.62 N ATOM 448 CA PRO A 30 -0.797 11.103 0.615 1.00 0.69 C ATOM 449 C PRO A 30 -1.874 12.034 0.021 1.00 0.78 C ATOM 450 O PRO A 30 -1.644 12.625 -1.039 1.00 0.82 O ATOM 451 CB PRO A 30 0.093 11.841 1.625 1.00 0.80 C ATOM 452 CG PRO A 30 1.346 12.185 0.822 1.00 1.21 C ATOM 453 CD PRO A 30 1.483 10.983 -0.106 1.00 0.70 C ATOM 0 HA PRO A 30 -1.372 10.302 1.079 1.00 0.69 H new ATOM 0 HB2 PRO A 30 -0.395 12.737 2.009 1.00 0.80 H new ATOM 0 HB3 PRO A 30 0.328 11.213 2.485 1.00 0.80 H new ATOM 0 HG2 PRO A 30 1.229 13.115 0.266 1.00 1.21 H new ATOM 0 HG3 PRO A 30 2.219 12.304 1.463 1.00 1.21 H new ATOM 0 HD2 PRO A 30 2.005 11.254 -1.024 1.00 0.70 H new ATOM 0 HD3 PRO A 30 2.060 10.187 0.366 1.00 0.70 H new ATOM 461 N PRO A 31 -3.035 12.202 0.690 1.00 0.88 N ATOM 462 CA PRO A 31 -3.396 11.606 1.983 1.00 0.91 C ATOM 463 C PRO A 31 -3.876 10.142 1.921 1.00 0.89 C ATOM 464 O PRO A 31 -3.767 9.442 2.926 1.00 0.92 O ATOM 465 CB PRO A 31 -4.501 12.518 2.529 1.00 1.06 C ATOM 466 CG PRO A 31 -5.208 13.006 1.266 1.00 1.12 C ATOM 467 CD PRO A 31 -4.053 13.161 0.279 1.00 1.04 C ATOM 0 HA PRO A 31 -2.512 11.549 2.618 1.00 0.91 H new ATOM 0 HB2 PRO A 31 -5.181 11.977 3.187 1.00 1.06 H new ATOM 0 HB3 PRO A 31 -4.090 13.347 3.106 1.00 1.06 H new ATOM 0 HG2 PRO A 31 -5.950 12.289 0.913 1.00 1.12 H new ATOM 0 HG3 PRO A 31 -5.730 13.949 1.432 1.00 1.12 H new ATOM 0 HD2 PRO A 31 -4.384 12.965 -0.741 1.00 1.04 H new ATOM 0 HD3 PRO A 31 -3.660 14.177 0.296 1.00 1.04 H new ATOM 475 N SER A 32 -4.395 9.659 0.783 1.00 0.92 N ATOM 476 CA SER A 32 -4.953 8.299 0.660 1.00 0.97 C ATOM 477 C SER A 32 -4.989 7.800 -0.797 1.00 1.10 C ATOM 478 O SER A 32 -6.050 7.597 -1.392 1.00 1.60 O ATOM 479 CB SER A 32 -6.339 8.249 1.320 1.00 1.01 C ATOM 480 OG SER A 32 -6.790 6.918 1.452 1.00 2.12 O ATOM 0 H SER A 32 -4.441 10.199 -0.081 1.00 0.92 H new ATOM 0 HA SER A 32 -4.289 7.613 1.185 1.00 0.97 H new ATOM 0 HB2 SER A 32 -6.295 8.721 2.302 1.00 1.01 H new ATOM 0 HB3 SER A 32 -7.050 8.820 0.723 1.00 1.01 H new ATOM 0 HG SER A 32 -6.141 6.403 1.976 1.00 2.12 H new ATOM 486 N SER A 33 -3.810 7.613 -1.394 1.00 0.78 N ATOM 487 CA SER A 33 -3.604 6.977 -2.705 1.00 0.73 C ATOM 488 C SER A 33 -2.310 6.163 -2.706 1.00 0.54 C ATOM 489 O SER A 33 -1.445 6.346 -1.847 1.00 0.56 O ATOM 490 CB SER A 33 -3.515 8.002 -3.848 1.00 0.86 C ATOM 491 OG SER A 33 -4.656 8.832 -3.936 1.00 1.10 O ATOM 0 H SER A 33 -2.935 7.911 -0.963 1.00 0.78 H new ATOM 0 HA SER A 33 -4.470 6.336 -2.871 1.00 0.73 H new ATOM 0 HB2 SER A 33 -2.631 8.623 -3.704 1.00 0.86 H new ATOM 0 HB3 SER A 33 -3.383 7.474 -4.792 1.00 0.86 H new ATOM 0 HG SER A 33 -4.545 9.464 -4.677 1.00 1.10 H new ATOM 497 N CYS A 34 -2.148 5.292 -3.700 1.00 0.47 N ATOM 498 CA CYS A 34 -0.879 4.644 -4.032 1.00 0.38 C ATOM 499 C CYS A 34 -0.524 4.858 -5.518 1.00 0.48 C ATOM 500 O CYS A 34 -1.379 5.198 -6.343 1.00 0.70 O ATOM 501 CB CYS A 34 -0.967 3.177 -3.598 1.00 0.27 C ATOM 502 SG CYS A 34 0.495 2.246 -4.047 1.00 0.38 S ATOM 0 H CYS A 34 -2.914 5.010 -4.312 1.00 0.47 H new ATOM 0 HA CYS A 34 -0.047 5.094 -3.490 1.00 0.38 H new ATOM 0 HB2 CYS A 34 -1.109 3.128 -2.518 1.00 0.27 H new ATOM 0 HB3 CYS A 34 -1.843 2.717 -4.056 1.00 0.27 H new ATOM 0 HG CYS A 34 0.363 1.014 -3.652 1.00 0.38 H new ATOM 507 N ILE A 35 0.753 4.708 -5.867 1.00 0.44 N ATOM 508 CA ILE A 35 1.264 4.866 -7.236 1.00 0.55 C ATOM 509 C ILE A 35 1.117 3.576 -8.038 1.00 0.62 C ATOM 510 O ILE A 35 0.862 3.657 -9.241 1.00 0.93 O ATOM 511 CB ILE A 35 2.712 5.405 -7.216 1.00 0.87 C ATOM 512 CG1 ILE A 35 2.764 6.854 -6.677 1.00 1.08 C ATOM 513 CG2 ILE A 35 3.392 5.324 -8.596 1.00 1.24 C ATOM 514 CD1 ILE A 35 2.047 7.915 -7.529 1.00 2.03 C ATOM 0 H ILE A 35 1.481 4.468 -5.194 1.00 0.44 H new ATOM 0 HA ILE A 35 0.657 5.610 -7.752 1.00 0.55 H new ATOM 0 HB ILE A 35 3.270 4.758 -6.539 1.00 0.87 H new ATOM 0 HG12 ILE A 35 2.330 6.865 -5.677 1.00 1.08 H new ATOM 0 HG13 ILE A 35 3.809 7.145 -6.573 1.00 1.08 H new ATOM 0 HG21 ILE A 35 4.407 5.715 -8.525 1.00 1.24 H new ATOM 0 HG22 ILE A 35 3.426 4.285 -8.925 1.00 1.24 H new ATOM 0 HG23 ILE A 35 2.825 5.914 -9.316 1.00 1.24 H new ATOM 0 HD11 ILE A 35 2.149 8.891 -7.055 1.00 2.03 H new ATOM 0 HD12 ILE A 35 2.493 7.946 -8.523 1.00 2.03 H new ATOM 0 HD13 ILE A 35 0.990 7.661 -7.613 1.00 2.03 H new ATOM 526 N THR A 36 1.192 2.399 -7.409 1.00 0.68 N ATOM 527 CA THR A 36 0.849 1.135 -8.087 1.00 1.01 C ATOM 528 C THR A 36 -0.618 0.768 -7.868 1.00 0.93 C ATOM 529 O THR A 36 -1.276 0.332 -8.817 1.00 1.37 O ATOM 530 CB THR A 36 1.780 -0.022 -7.682 1.00 1.44 C ATOM 531 OG1 THR A 36 3.123 0.359 -7.896 1.00 2.05 O ATOM 532 CG2 THR A 36 1.544 -1.250 -8.561 1.00 2.34 C ATOM 0 H THR A 36 1.485 2.290 -6.438 1.00 0.68 H new ATOM 0 HA THR A 36 1.000 1.301 -9.154 1.00 1.01 H new ATOM 0 HB THR A 36 1.577 -0.252 -6.636 1.00 1.44 H new ATOM 0 HG1 THR A 36 3.717 -0.376 -7.637 1.00 2.05 H new ATOM 0 HG21 THR A 36 2.215 -2.052 -8.253 1.00 2.34 H new ATOM 0 HG22 THR A 36 0.511 -1.580 -8.455 1.00 2.34 H new ATOM 0 HG23 THR A 36 1.738 -0.995 -9.603 1.00 2.34 H new ATOM 540 N VAL A 37 -1.128 0.985 -6.652 1.00 0.58 N ATOM 541 CA VAL A 37 -2.418 0.472 -6.163 1.00 0.58 C ATOM 542 C VAL A 37 -3.512 1.557 -6.138 1.00 0.57 C ATOM 543 O VAL A 37 -3.230 2.749 -6.062 1.00 0.57 O ATOM 544 CB VAL A 37 -2.195 -0.204 -4.787 1.00 0.66 C ATOM 545 CG1 VAL A 37 -3.475 -0.778 -4.181 1.00 1.70 C ATOM 546 CG2 VAL A 37 -1.193 -1.363 -4.910 1.00 1.63 C ATOM 0 H VAL A 37 -0.638 1.543 -5.953 1.00 0.58 H new ATOM 0 HA VAL A 37 -2.795 -0.277 -6.859 1.00 0.58 H new ATOM 0 HB VAL A 37 -1.820 0.586 -4.136 1.00 0.66 H new ATOM 0 HG11 VAL A 37 -3.248 -1.237 -3.219 1.00 1.70 H new ATOM 0 HG12 VAL A 37 -4.201 0.022 -4.039 1.00 1.70 H new ATOM 0 HG13 VAL A 37 -3.890 -1.530 -4.852 1.00 1.70 H new ATOM 0 HG21 VAL A 37 -1.050 -1.825 -3.933 1.00 1.63 H new ATOM 0 HG22 VAL A 37 -1.579 -2.105 -5.609 1.00 1.63 H new ATOM 0 HG23 VAL A 37 -0.239 -0.982 -5.275 1.00 1.63 H new ATOM 556 N GLU A 38 -4.776 1.149 -6.234 1.00 0.62 N ATOM 557 CA GLU A 38 -5.992 1.971 -6.117 1.00 0.63 C ATOM 558 C GLU A 38 -6.078 2.831 -4.842 1.00 0.63 C ATOM 559 O GLU A 38 -5.391 2.606 -3.849 1.00 0.79 O ATOM 560 CB GLU A 38 -7.223 1.037 -6.170 1.00 0.80 C ATOM 561 CG GLU A 38 -7.972 1.042 -7.506 1.00 1.07 C ATOM 562 CD GLU A 38 -8.792 2.325 -7.685 1.00 2.06 C ATOM 563 OE1 GLU A 38 -8.247 3.327 -8.199 1.00 3.36 O ATOM 564 OE2 GLU A 38 -9.980 2.348 -7.282 1.00 2.65 O ATOM 0 H GLU A 38 -4.999 0.169 -6.407 1.00 0.62 H new ATOM 0 HA GLU A 38 -5.962 2.675 -6.949 1.00 0.63 H new ATOM 0 HB2 GLU A 38 -6.899 0.019 -5.954 1.00 0.80 H new ATOM 0 HB3 GLU A 38 -7.916 1.326 -5.379 1.00 0.80 H new ATOM 0 HG2 GLU A 38 -7.259 0.948 -8.325 1.00 1.07 H new ATOM 0 HG3 GLU A 38 -8.633 0.176 -7.557 1.00 1.07 H new ATOM 571 N SER A 39 -7.000 3.792 -4.878 1.00 0.64 N ATOM 572 CA SER A 39 -7.401 4.653 -3.756 1.00 0.75 C ATOM 573 C SER A 39 -8.873 4.393 -3.365 1.00 0.97 C ATOM 574 O SER A 39 -9.669 4.037 -4.243 1.00 1.13 O ATOM 575 CB SER A 39 -7.185 6.126 -4.140 1.00 0.83 C ATOM 576 OG SER A 39 -7.757 6.423 -5.404 1.00 1.66 O ATOM 0 H SER A 39 -7.516 4.005 -5.732 1.00 0.64 H new ATOM 0 HA SER A 39 -6.785 4.420 -2.888 1.00 0.75 H new ATOM 0 HB2 SER A 39 -7.626 6.770 -3.379 1.00 0.83 H new ATOM 0 HB3 SER A 39 -6.117 6.345 -4.162 1.00 0.83 H new ATOM 0 HG SER A 39 -7.604 7.367 -5.619 1.00 1.66 H new ATOM 582 N PRO A 40 -9.295 4.576 -2.097 1.00 1.03 N ATOM 583 CA PRO A 40 -8.496 4.978 -0.937 1.00 0.90 C ATOM 584 C PRO A 40 -7.572 3.865 -0.420 1.00 0.80 C ATOM 585 O PRO A 40 -7.876 2.673 -0.503 1.00 0.95 O ATOM 586 CB PRO A 40 -9.516 5.386 0.130 1.00 1.03 C ATOM 587 CG PRO A 40 -10.713 4.485 -0.171 1.00 1.34 C ATOM 588 CD PRO A 40 -10.687 4.399 -1.696 1.00 1.26 C ATOM 0 HA PRO A 40 -7.820 5.790 -1.205 1.00 0.90 H new ATOM 0 HB2 PRO A 40 -9.132 5.223 1.137 1.00 1.03 H new ATOM 0 HB3 PRO A 40 -9.777 6.442 0.055 1.00 1.03 H new ATOM 0 HG2 PRO A 40 -10.609 3.504 0.293 1.00 1.34 H new ATOM 0 HG3 PRO A 40 -11.646 4.914 0.195 1.00 1.34 H new ATOM 0 HD2 PRO A 40 -11.070 3.437 -2.037 1.00 1.26 H new ATOM 0 HD3 PRO A 40 -11.319 5.169 -2.139 1.00 1.26 H new ATOM 596 N ILE A 41 -6.441 4.275 0.152 1.00 0.68 N ATOM 597 CA ILE A 41 -5.409 3.398 0.722 1.00 0.67 C ATOM 598 C ILE A 41 -4.874 3.988 2.038 1.00 0.69 C ATOM 599 O ILE A 41 -4.923 5.205 2.240 1.00 0.81 O ATOM 600 CB ILE A 41 -4.302 3.141 -0.335 1.00 0.69 C ATOM 601 CG1 ILE A 41 -3.729 1.713 -0.296 1.00 0.89 C ATOM 602 CG2 ILE A 41 -3.130 4.121 -0.200 1.00 1.39 C ATOM 603 CD1 ILE A 41 -4.732 0.634 -0.716 1.00 1.85 C ATOM 0 H ILE A 41 -6.206 5.264 0.236 1.00 0.68 H new ATOM 0 HA ILE A 41 -5.836 2.428 0.976 1.00 0.67 H new ATOM 0 HB ILE A 41 -4.810 3.289 -1.288 1.00 0.69 H new ATOM 0 HG12 ILE A 41 -2.859 1.662 -0.951 1.00 0.89 H new ATOM 0 HG13 ILE A 41 -3.380 1.499 0.714 1.00 0.89 H new ATOM 0 HG21 ILE A 41 -2.382 3.900 -0.961 1.00 1.39 H new ATOM 0 HG22 ILE A 41 -3.492 5.141 -0.331 1.00 1.39 H new ATOM 0 HG23 ILE A 41 -2.683 4.019 0.789 1.00 1.39 H new ATOM 0 HD11 ILE A 41 -4.256 -0.345 -0.663 1.00 1.85 H new ATOM 0 HD12 ILE A 41 -5.592 0.656 -0.047 1.00 1.85 H new ATOM 0 HD13 ILE A 41 -5.063 0.822 -1.737 1.00 1.85 H new ATOM 615 N SER A 42 -4.355 3.145 2.925 1.00 0.73 N ATOM 616 CA SER A 42 -3.742 3.577 4.185 1.00 0.82 C ATOM 617 C SER A 42 -2.232 3.765 4.054 1.00 0.72 C ATOM 618 O SER A 42 -1.580 3.130 3.228 1.00 0.77 O ATOM 619 CB SER A 42 -4.023 2.551 5.279 1.00 0.93 C ATOM 620 OG SER A 42 -3.800 3.139 6.546 1.00 1.18 O ATOM 0 H SER A 42 -4.346 2.134 2.792 1.00 0.73 H new ATOM 0 HA SER A 42 -4.183 4.539 4.445 1.00 0.82 H new ATOM 0 HB2 SER A 42 -5.052 2.198 5.206 1.00 0.93 H new ATOM 0 HB3 SER A 42 -3.378 1.682 5.151 1.00 0.93 H new ATOM 0 HG SER A 42 -4.131 2.540 7.247 1.00 1.18 H new ATOM 626 N GLU A 43 -1.637 4.562 4.939 1.00 0.70 N ATOM 627 CA GLU A 43 -0.184 4.617 5.084 1.00 0.64 C ATOM 628 C GLU A 43 0.416 3.402 5.821 1.00 0.51 C ATOM 629 O GLU A 43 1.637 3.337 5.942 1.00 0.60 O ATOM 630 CB GLU A 43 0.237 5.935 5.740 1.00 0.83 C ATOM 631 CG GLU A 43 -0.248 6.107 7.177 1.00 0.85 C ATOM 632 CD GLU A 43 0.489 7.267 7.850 1.00 1.25 C ATOM 633 OE1 GLU A 43 1.382 7.003 8.692 1.00 2.38 O ATOM 634 OE2 GLU A 43 0.247 8.447 7.504 1.00 2.05 O ATOM 0 H GLU A 43 -2.143 5.183 5.571 1.00 0.70 H new ATOM 0 HA GLU A 43 0.229 4.573 4.076 1.00 0.64 H new ATOM 0 HB2 GLU A 43 1.325 6.003 5.726 1.00 0.83 H new ATOM 0 HB3 GLU A 43 -0.142 6.763 5.140 1.00 0.83 H new ATOM 0 HG2 GLU A 43 -1.322 6.295 7.186 1.00 0.85 H new ATOM 0 HG3 GLU A 43 -0.081 5.187 7.737 1.00 0.85 H new ATOM 641 N ASN A 44 -0.394 2.452 6.315 1.00 0.48 N ATOM 642 CA ASN A 44 0.075 1.211 6.955 1.00 0.51 C ATOM 643 C ASN A 44 0.281 0.048 5.958 1.00 0.71 C ATOM 644 O ASN A 44 1.414 -0.177 5.534 1.00 1.97 O ATOM 645 CB ASN A 44 -0.717 0.904 8.246 1.00 0.89 C ATOM 646 CG ASN A 44 -2.225 0.757 8.162 1.00 1.53 C ATOM 647 OD1 ASN A 44 -2.811 0.238 7.225 1.00 2.22 O ATOM 648 ND2 ASN A 44 -2.893 1.154 9.216 1.00 1.82 N ATOM 0 H ASN A 44 -1.411 2.525 6.281 1.00 0.48 H new ATOM 0 HA ASN A 44 1.093 1.369 7.311 1.00 0.51 H new ATOM 0 HB2 ASN A 44 -0.318 -0.020 8.666 1.00 0.89 H new ATOM 0 HB3 ASN A 44 -0.502 1.698 8.961 1.00 0.89 H new ATOM 0 HD21 ASN A 44 -3.905 1.030 9.255 1.00 1.82 H new ATOM 0 HD22 ASN A 44 -2.402 1.587 9.998 1.00 1.82 H new ATOM 655 N GLY A 45 -0.779 -0.651 5.556 1.00 0.78 N ATOM 656 CA GLY A 45 -0.835 -1.538 4.392 1.00 0.90 C ATOM 657 C GLY A 45 0.294 -2.561 4.233 1.00 1.32 C ATOM 658 O GLY A 45 0.397 -3.516 5.000 1.00 2.98 O ATOM 0 H GLY A 45 -1.667 -0.613 6.057 1.00 0.78 H new ATOM 0 HA2 GLY A 45 -1.780 -2.081 4.427 1.00 0.90 H new ATOM 0 HA3 GLY A 45 -0.857 -0.918 3.496 1.00 0.90 H new ATOM 662 N TRP A 46 1.140 -2.317 3.228 1.00 0.87 N ATOM 663 CA TRP A 46 1.978 -3.276 2.497 1.00 0.70 C ATOM 664 C TRP A 46 1.199 -4.203 1.550 1.00 0.57 C ATOM 665 O TRP A 46 0.151 -4.746 1.902 1.00 0.40 O ATOM 666 CB TRP A 46 2.923 -4.070 3.402 1.00 0.62 C ATOM 667 CG TRP A 46 3.999 -4.796 2.655 1.00 0.67 C ATOM 668 CD1 TRP A 46 5.156 -4.242 2.236 1.00 0.81 C ATOM 669 CD2 TRP A 46 4.009 -6.164 2.136 1.00 0.63 C ATOM 670 NE1 TRP A 46 5.890 -5.167 1.520 1.00 0.83 N ATOM 671 CE2 TRP A 46 5.223 -6.367 1.411 1.00 0.71 C ATOM 672 CE3 TRP A 46 3.103 -7.247 2.175 1.00 0.61 C ATOM 673 CZ2 TRP A 46 5.518 -7.574 0.759 1.00 0.72 C ATOM 674 CZ3 TRP A 46 3.400 -8.472 1.550 1.00 0.66 C ATOM 675 CH2 TRP A 46 4.602 -8.635 0.841 1.00 0.70 C ATOM 0 H TRP A 46 1.268 -1.368 2.875 1.00 0.87 H new ATOM 0 HA TRP A 46 2.597 -2.645 1.860 1.00 0.70 H new ATOM 0 HB2 TRP A 46 3.385 -3.389 4.117 1.00 0.62 H new ATOM 0 HB3 TRP A 46 2.342 -4.791 3.977 1.00 0.62 H new ATOM 0 HD1 TRP A 46 5.463 -3.225 2.432 1.00 0.81 H new ATOM 0 HE1 TRP A 46 6.811 -4.984 1.122 1.00 0.83 H new ATOM 0 HE3 TRP A 46 2.163 -7.132 2.695 1.00 0.61 H new ATOM 0 HZ2 TRP A 46 6.437 -7.685 0.202 1.00 0.72 H new ATOM 0 HZ3 TRP A 46 2.700 -9.292 1.616 1.00 0.66 H new ATOM 0 HH2 TRP A 46 4.821 -9.576 0.359 1.00 0.70 H new ATOM 686 N CYS A 47 1.754 -4.426 0.356 1.00 0.79 N ATOM 687 CA CYS A 47 1.262 -5.337 -0.675 1.00 0.69 C ATOM 688 C CYS A 47 2.422 -6.022 -1.419 1.00 0.66 C ATOM 689 O CYS A 47 3.589 -5.651 -1.281 1.00 0.73 O ATOM 690 CB CYS A 47 0.399 -4.523 -1.644 1.00 0.63 C ATOM 691 SG CYS A 47 1.350 -3.654 -2.891 1.00 0.55 S ATOM 0 H CYS A 47 2.608 -3.947 0.069 1.00 0.79 H new ATOM 0 HA CYS A 47 0.673 -6.131 -0.216 1.00 0.69 H new ATOM 0 HB2 CYS A 47 -0.308 -5.190 -2.137 1.00 0.63 H new ATOM 0 HB3 CYS A 47 -0.188 -3.800 -1.077 1.00 0.63 H new ATOM 0 HG CYS A 47 0.840 -2.474 -3.081 1.00 0.55 H new ATOM 696 N ARG A 48 2.109 -7.004 -2.273 1.00 0.65 N ATOM 697 CA ARG A 48 3.108 -7.749 -3.062 1.00 0.78 C ATOM 698 C ARG A 48 3.674 -6.966 -4.256 1.00 0.73 C ATOM 699 O ARG A 48 4.493 -7.515 -5.004 1.00 1.07 O ATOM 700 CB ARG A 48 2.516 -9.116 -3.472 1.00 0.94 C ATOM 701 CG ARG A 48 2.583 -10.158 -2.353 1.00 1.14 C ATOM 702 CD ARG A 48 3.992 -10.750 -2.206 1.00 2.34 C ATOM 703 NE ARG A 48 4.057 -11.650 -1.047 1.00 2.82 N ATOM 704 CZ ARG A 48 5.042 -12.456 -0.705 1.00 3.95 C ATOM 705 NH1 ARG A 48 6.129 -12.594 -1.406 1.00 4.83 N ATOM 706 NH2 ARG A 48 4.906 -13.129 0.394 1.00 4.88 N ATOM 0 H ARG A 48 1.150 -7.309 -2.440 1.00 0.65 H new ATOM 0 HA ARG A 48 3.977 -7.912 -2.424 1.00 0.78 H new ATOM 0 HB2 ARG A 48 1.477 -8.980 -3.772 1.00 0.94 H new ATOM 0 HB3 ARG A 48 3.053 -9.492 -4.343 1.00 0.94 H new ATOM 0 HG2 ARG A 48 2.282 -9.699 -1.411 1.00 1.14 H new ATOM 0 HG3 ARG A 48 1.873 -10.958 -2.559 1.00 1.14 H new ATOM 0 HD2 ARG A 48 4.260 -11.295 -3.111 1.00 2.34 H new ATOM 0 HD3 ARG A 48 4.720 -9.947 -2.090 1.00 2.34 H new ATOM 0 HE ARG A 48 3.242 -11.651 -0.433 1.00 2.82 H new ATOM 0 HH11 ARG A 48 6.251 -12.063 -2.268 1.00 4.83 H new ATOM 0 HH12 ARG A 48 6.860 -13.233 -1.093 1.00 4.83 H new ATOM 0 HH21 ARG A 48 4.061 -13.023 0.956 1.00 4.88 H new ATOM 0 HH22 ARG A 48 5.644 -13.765 0.697 1.00 4.88 H new ATOM 720 N LEU A 49 3.296 -5.697 -4.432 1.00 0.58 N ATOM 721 CA LEU A 49 3.830 -4.787 -5.455 1.00 0.79 C ATOM 722 C LEU A 49 4.875 -3.791 -4.901 1.00 0.95 C ATOM 723 O LEU A 49 5.400 -2.987 -5.678 1.00 1.30 O ATOM 724 CB LEU A 49 2.661 -4.095 -6.192 1.00 1.12 C ATOM 725 CG LEU A 49 2.007 -4.880 -7.349 1.00 1.16 C ATOM 726 CD1 LEU A 49 2.953 -5.055 -8.542 1.00 1.90 C ATOM 727 CD2 LEU A 49 1.496 -6.263 -6.946 1.00 2.15 C ATOM 0 H LEU A 49 2.585 -5.257 -3.847 1.00 0.58 H new ATOM 0 HA LEU A 49 4.387 -5.380 -6.180 1.00 0.79 H new ATOM 0 HB2 LEU A 49 1.888 -3.862 -5.460 1.00 1.12 H new ATOM 0 HB3 LEU A 49 3.023 -3.146 -6.587 1.00 1.12 H new ATOM 0 HG LEU A 49 1.154 -4.264 -7.632 1.00 1.16 H new ATOM 0 HD11 LEU A 49 2.446 -5.613 -9.329 1.00 1.90 H new ATOM 0 HD12 LEU A 49 3.245 -4.076 -8.922 1.00 1.90 H new ATOM 0 HD13 LEU A 49 3.842 -5.601 -8.225 1.00 1.90 H new ATOM 0 HD21 LEU A 49 1.050 -6.753 -7.812 1.00 2.15 H new ATOM 0 HD22 LEU A 49 2.327 -6.864 -6.577 1.00 2.15 H new ATOM 0 HD23 LEU A 49 0.746 -6.160 -6.162 1.00 2.15 H new ATOM 739 N TYR A 50 5.238 -3.902 -3.617 1.00 1.05 N ATOM 740 CA TYR A 50 6.220 -3.079 -2.891 1.00 1.32 C ATOM 741 C TYR A 50 7.514 -2.724 -3.660 1.00 1.48 C ATOM 742 O TYR A 50 8.018 -3.482 -4.500 1.00 1.83 O ATOM 743 CB TYR A 50 6.572 -3.814 -1.589 1.00 1.79 C ATOM 744 CG TYR A 50 7.375 -3.015 -0.577 1.00 1.77 C ATOM 745 CD1 TYR A 50 6.710 -2.103 0.262 1.00 2.79 C ATOM 746 CD2 TYR A 50 8.763 -3.212 -0.437 1.00 2.76 C ATOM 747 CE1 TYR A 50 7.423 -1.417 1.264 1.00 3.58 C ATOM 748 CE2 TYR A 50 9.486 -2.499 0.541 1.00 4.01 C ATOM 749 CZ TYR A 50 8.811 -1.607 1.403 1.00 4.08 C ATOM 750 OH TYR A 50 9.466 -0.957 2.398 1.00 5.43 O ATOM 0 H TYR A 50 4.827 -4.616 -3.015 1.00 1.05 H new ATOM 0 HA TYR A 50 5.743 -2.114 -2.721 1.00 1.32 H new ATOM 0 HB2 TYR A 50 5.646 -4.139 -1.115 1.00 1.79 H new ATOM 0 HB3 TYR A 50 7.133 -4.714 -1.842 1.00 1.79 H new ATOM 0 HD1 TYR A 50 5.651 -1.929 0.138 1.00 2.79 H new ATOM 0 HD2 TYR A 50 9.275 -3.912 -1.081 1.00 2.76 H new ATOM 0 HE1 TYR A 50 6.903 -0.743 1.928 1.00 3.58 H new ATOM 0 HE2 TYR A 50 10.554 -2.635 0.631 1.00 4.01 H new ATOM 0 HH TYR A 50 10.418 -1.188 2.369 1.00 5.43 H new