USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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 4 LYS NZ :NH3+ 155:sc= 2.23 (180deg=1.03) USER MOD Set 1.2: A 39 SER OG : rot 155:sc= 0.98 USER MOD Set 2.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -86:sc= 1.65 USER MOD Single : A 7 HIS : no HD1:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0233 X(o=-0.023,f=-0.032) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.281 K(o=0.28,f=-2.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 160:sc= -0.315 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot -22:sc= 1.15! USER MOD Single : A 27 GLN : amide:sc= -0.279 K(o=-0.28,f=-2.2!) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.845! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.116 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 47 CYS SG : rot 19:sc= -0.281 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.035 4.922 6.984 1.00 2.54 N ATOM 56 CA LYS A 4 -10.161 4.764 5.807 1.00 2.01 C ATOM 57 C LYS A 4 -10.772 3.858 4.745 1.00 1.61 C ATOM 58 O LYS A 4 -11.701 3.087 5.013 1.00 1.71 O ATOM 59 CB LYS A 4 -8.767 4.267 6.239 1.00 2.10 C ATOM 60 CG LYS A 4 -8.199 5.229 7.293 1.00 2.82 C ATOM 61 CD LYS A 4 -6.743 4.981 7.682 1.00 3.75 C ATOM 62 CE LYS A 4 -5.802 5.396 6.553 1.00 3.93 C ATOM 63 NZ LYS A 4 -4.396 5.298 6.993 1.00 5.20 N ATOM 0 HA LYS A 4 -10.053 5.745 5.345 1.00 2.01 H new ATOM 0 HB2 LYS A 4 -8.836 3.259 6.648 1.00 2.10 H new ATOM 0 HB3 LYS A 4 -8.101 4.217 5.377 1.00 2.10 H new ATOM 0 HG2 LYS A 4 -8.290 6.248 6.918 1.00 2.82 H new ATOM 0 HG3 LYS A 4 -8.814 5.164 8.190 1.00 2.82 H new ATOM 0 HD2 LYS A 4 -6.503 5.541 8.586 1.00 3.75 H new ATOM 0 HD3 LYS A 4 -6.598 3.926 7.913 1.00 3.75 H new ATOM 0 HE2 LYS A 4 -5.963 4.758 5.684 1.00 3.93 H new ATOM 0 HE3 LYS A 4 -6.023 6.418 6.244 1.00 3.93 H new ATOM 0 HZ1 LYS A 4 -3.782 5.162 6.165 1.00 5.20 H new ATOM 0 HZ2 LYS A 4 -4.125 6.173 7.486 1.00 5.20 H new ATOM 0 HZ3 LYS A 4 -4.290 4.490 7.639 1.00 5.20 H new ATOM 77 N ALA A 5 -10.220 3.929 3.541 1.00 1.46 N ATOM 78 CA ALA A 5 -10.544 2.980 2.473 1.00 1.32 C ATOM 79 C ALA A 5 -10.056 1.571 2.862 1.00 0.98 C ATOM 80 O ALA A 5 -8.935 1.416 3.340 1.00 0.85 O ATOM 81 CB ALA A 5 -9.930 3.476 1.161 1.00 1.69 C ATOM 0 H ALA A 5 -9.539 4.640 3.274 1.00 1.46 H new ATOM 0 HA ALA A 5 -11.623 2.914 2.330 1.00 1.32 H new ATOM 0 HB1 ALA A 5 -10.167 2.775 0.361 1.00 1.69 H new ATOM 0 HB2 ALA A 5 -10.338 4.457 0.916 1.00 1.69 H new ATOM 0 HB3 ALA A 5 -8.848 3.550 1.271 1.00 1.69 H new ATOM 87 N SER A 6 -10.890 0.545 2.704 1.00 1.00 N ATOM 88 CA SER A 6 -10.540 -0.821 3.122 1.00 0.93 C ATOM 89 C SER A 6 -9.474 -1.477 2.228 1.00 0.85 C ATOM 90 O SER A 6 -9.213 -1.022 1.112 1.00 0.97 O ATOM 91 CB SER A 6 -11.802 -1.686 3.168 1.00 1.15 C ATOM 92 OG SER A 6 -12.291 -1.903 1.862 1.00 1.38 O ATOM 0 H SER A 6 -11.818 0.629 2.288 1.00 1.00 H new ATOM 0 HA SER A 6 -10.100 -0.746 4.117 1.00 0.93 H new ATOM 0 HB2 SER A 6 -11.580 -2.641 3.645 1.00 1.15 H new ATOM 0 HB3 SER A 6 -12.565 -1.197 3.774 1.00 1.15 H new ATOM 0 HG SER A 6 -12.876 -1.160 1.604 1.00 1.38 H new ATOM 98 N HIS A 7 -8.914 -2.617 2.659 1.00 0.84 N ATOM 99 CA HIS A 7 -8.115 -3.497 1.780 1.00 0.90 C ATOM 100 C HIS A 7 -8.844 -3.814 0.459 1.00 1.27 C ATOM 101 O HIS A 7 -8.207 -3.924 -0.590 1.00 1.39 O ATOM 102 CB HIS A 7 -7.809 -4.833 2.486 1.00 1.36 C ATOM 103 CG HIS A 7 -6.810 -4.825 3.621 1.00 1.72 C ATOM 104 ND1 HIS A 7 -6.509 -5.949 4.397 1.00 3.03 N ATOM 105 CD2 HIS A 7 -6.045 -3.784 4.057 1.00 1.85 C ATOM 106 CE1 HIS A 7 -5.584 -5.553 5.290 1.00 3.55 C ATOM 107 NE2 HIS A 7 -5.291 -4.256 5.110 1.00 2.83 N ATOM 0 H HIS A 7 -8.998 -2.957 3.617 1.00 0.84 H new ATOM 0 HA HIS A 7 -7.194 -2.958 1.559 1.00 0.90 H new ATOM 0 HB2 HIS A 7 -8.748 -5.230 2.871 1.00 1.36 H new ATOM 0 HB3 HIS A 7 -7.452 -5.535 1.732 1.00 1.36 H new ATOM 0 HD2 HIS A 7 -6.032 -2.782 3.655 1.00 1.85 H new ATOM 0 HE1 HIS A 7 -5.141 -6.188 6.043 1.00 3.55 H new ATOM 0 HE2 HIS A 7 -4.625 -3.712 5.658 1.00 2.83 H new ATOM 115 N LYS A 8 -10.178 -3.923 0.505 1.00 1.56 N ATOM 116 CA LYS A 8 -11.052 -4.252 -0.630 1.00 1.85 C ATOM 117 C LYS A 8 -11.179 -3.093 -1.622 1.00 1.91 C ATOM 118 O LYS A 8 -10.918 -3.240 -2.815 1.00 2.08 O ATOM 119 CB LYS A 8 -12.446 -4.626 -0.106 1.00 2.12 C ATOM 120 CG LYS A 8 -12.521 -5.697 0.996 1.00 2.14 C ATOM 121 CD LYS A 8 -12.202 -7.115 0.506 1.00 2.29 C ATOM 122 CE LYS A 8 -12.196 -8.105 1.678 1.00 3.30 C ATOM 123 NZ LYS A 8 -13.547 -8.424 2.199 1.00 4.43 N ATOM 0 H LYS A 8 -10.700 -3.779 1.369 1.00 1.56 H new ATOM 0 HA LYS A 8 -10.601 -5.091 -1.160 1.00 1.85 H new ATOM 0 HB2 LYS A 8 -12.919 -3.719 0.272 1.00 2.12 H new ATOM 0 HB3 LYS A 8 -13.043 -4.969 -0.951 1.00 2.12 H new ATOM 0 HG2 LYS A 8 -11.826 -5.434 1.793 1.00 2.14 H new ATOM 0 HG3 LYS A 8 -13.521 -5.689 1.429 1.00 2.14 H new ATOM 0 HD2 LYS A 8 -12.940 -7.424 -0.234 1.00 2.29 H new ATOM 0 HD3 LYS A 8 -11.231 -7.124 0.011 1.00 2.29 H new ATOM 0 HE2 LYS A 8 -11.713 -9.028 1.359 1.00 3.30 H new ATOM 0 HE3 LYS A 8 -11.593 -7.692 2.487 1.00 3.30 H new ATOM 0 HZ1 LYS A 8 -13.465 -9.097 2.988 1.00 4.43 H new ATOM 0 HZ2 LYS A 8 -14.005 -7.552 2.534 1.00 4.43 H new ATOM 0 HZ3 LYS A 8 -14.120 -8.847 1.441 1.00 4.43 H new ATOM 137 N ASP A 9 -11.518 -1.917 -1.100 1.00 1.84 N ATOM 138 CA ASP A 9 -11.532 -0.629 -1.793 1.00 2.06 C ATOM 139 C ASP A 9 -10.182 -0.270 -2.446 1.00 1.90 C ATOM 140 O ASP A 9 -10.147 0.435 -3.461 1.00 2.37 O ATOM 141 CB ASP A 9 -11.829 0.443 -0.744 1.00 2.12 C ATOM 142 CG ASP A 9 -13.260 0.492 -0.225 1.00 2.27 C ATOM 143 OD1 ASP A 9 -13.443 0.228 0.985 1.00 3.11 O ATOM 144 OD2 ASP A 9 -14.188 0.888 -0.971 1.00 2.80 O ATOM 0 H ASP A 9 -11.807 -1.831 -0.126 1.00 1.84 H new ATOM 0 HA ASP A 9 -12.277 -0.687 -2.587 1.00 2.06 H new ATOM 0 HB2 ASP A 9 -11.161 0.288 0.104 1.00 2.12 H new ATOM 0 HB3 ASP A 9 -11.584 1.416 -1.169 1.00 2.12 H new ATOM 149 N ALA A 10 -9.078 -0.738 -1.855 1.00 1.38 N ATOM 150 CA ALA A 10 -7.710 -0.551 -2.334 1.00 1.34 C ATOM 151 C ALA A 10 -7.212 -1.667 -3.282 1.00 1.33 C ATOM 152 O ALA A 10 -6.099 -1.566 -3.802 1.00 1.40 O ATOM 153 CB ALA A 10 -6.803 -0.392 -1.107 1.00 1.14 C ATOM 0 H ALA A 10 -9.118 -1.281 -0.992 1.00 1.38 H new ATOM 0 HA ALA A 10 -7.683 0.346 -2.953 1.00 1.34 H new ATOM 0 HB1 ALA A 10 -5.772 -0.250 -1.432 1.00 1.14 H new ATOM 0 HB2 ALA A 10 -7.123 0.474 -0.528 1.00 1.14 H new ATOM 0 HB3 ALA A 10 -6.868 -1.287 -0.488 1.00 1.14 H new ATOM 159 N GLY A 11 -7.989 -2.739 -3.500 1.00 1.46 N ATOM 160 CA GLY A 11 -7.594 -3.900 -4.315 1.00 1.62 C ATOM 161 C GLY A 11 -6.321 -4.606 -3.822 1.00 1.50 C ATOM 162 O GLY A 11 -5.541 -5.116 -4.625 1.00 1.61 O ATOM 0 H GLY A 11 -8.927 -2.826 -3.108 1.00 1.46 H new ATOM 0 HA2 GLY A 11 -8.414 -4.618 -4.327 1.00 1.62 H new ATOM 0 HA3 GLY A 11 -7.441 -3.574 -5.344 1.00 1.62 H new ATOM 166 N TYR A 12 -6.075 -4.571 -2.511 1.00 1.36 N ATOM 167 CA TYR A 12 -4.780 -4.825 -1.871 1.00 1.33 C ATOM 168 C TYR A 12 -4.239 -6.255 -2.048 1.00 1.37 C ATOM 169 O TYR A 12 -4.996 -7.235 -2.078 1.00 1.48 O ATOM 170 CB TYR A 12 -4.939 -4.469 -0.384 1.00 1.44 C ATOM 171 CG TYR A 12 -3.759 -4.788 0.514 1.00 1.63 C ATOM 172 CD1 TYR A 12 -2.578 -4.025 0.438 1.00 2.83 C ATOM 173 CD2 TYR A 12 -3.854 -5.843 1.443 1.00 2.36 C ATOM 174 CE1 TYR A 12 -1.504 -4.305 1.303 1.00 3.18 C ATOM 175 CE2 TYR A 12 -2.781 -6.126 2.310 1.00 2.58 C ATOM 176 CZ TYR A 12 -1.606 -5.348 2.246 1.00 2.41 C ATOM 177 OH TYR A 12 -0.569 -5.607 3.085 1.00 2.88 O ATOM 0 H TYR A 12 -6.806 -4.355 -1.834 1.00 1.36 H new ATOM 0 HA TYR A 12 -4.030 -4.205 -2.362 1.00 1.33 H new ATOM 0 HB2 TYR A 12 -5.148 -3.402 -0.308 1.00 1.44 H new ATOM 0 HB3 TYR A 12 -5.814 -4.993 0.001 1.00 1.44 H new ATOM 0 HD1 TYR A 12 -2.497 -3.226 -0.284 1.00 2.83 H new ATOM 0 HD2 TYR A 12 -4.754 -6.438 1.490 1.00 2.36 H new ATOM 0 HE1 TYR A 12 -0.599 -3.719 1.244 1.00 3.18 H new ATOM 0 HE2 TYR A 12 -2.857 -6.935 3.021 1.00 2.58 H new ATOM 0 HH TYR A 12 -0.803 -6.356 3.672 1.00 2.88 H new ATOM 187 N GLN A 13 -2.907 -6.369 -2.083 1.00 1.42 N ATOM 188 CA GLN A 13 -2.149 -7.606 -1.880 1.00 1.50 C ATOM 189 C GLN A 13 -0.969 -7.368 -0.928 1.00 1.96 C ATOM 190 O GLN A 13 -0.296 -6.339 -0.992 1.00 2.19 O ATOM 191 CB GLN A 13 -1.667 -8.188 -3.223 1.00 1.25 C ATOM 192 CG GLN A 13 -0.871 -7.198 -4.093 1.00 0.94 C ATOM 193 CD GLN A 13 -0.359 -7.797 -5.384 1.00 1.03 C ATOM 194 OE1 GLN A 13 -1.014 -8.568 -6.077 1.00 1.47 O ATOM 195 NE2 GLN A 13 0.849 -7.453 -5.752 1.00 0.95 N ATOM 0 H GLN A 13 -2.303 -5.567 -2.261 1.00 1.42 H new ATOM 0 HA GLN A 13 -2.813 -8.338 -1.421 1.00 1.50 H new ATOM 0 HB2 GLN A 13 -1.045 -9.061 -3.025 1.00 1.25 H new ATOM 0 HB3 GLN A 13 -2.533 -8.535 -3.787 1.00 1.25 H new ATOM 0 HG2 GLN A 13 -1.505 -6.342 -4.326 1.00 0.94 H new ATOM 0 HG3 GLN A 13 -0.026 -6.821 -3.518 1.00 0.94 H new ATOM 0 HE21 GLN A 13 1.394 -6.812 -5.176 1.00 0.95 H new ATOM 0 HE22 GLN A 13 1.245 -7.826 -6.615 1.00 0.95 H new ATOM 204 N GLU A 14 -0.653 -8.359 -0.087 1.00 2.45 N ATOM 205 CA GLU A 14 0.459 -8.249 0.872 1.00 3.11 C ATOM 206 C GLU A 14 1.860 -8.345 0.241 1.00 2.91 C ATOM 207 O GLU A 14 2.860 -8.185 0.948 1.00 3.39 O ATOM 208 CB GLU A 14 0.274 -9.245 2.025 1.00 3.91 C ATOM 209 CG GLU A 14 0.509 -10.722 1.673 1.00 4.06 C ATOM 210 CD GLU A 14 0.515 -11.576 2.948 1.00 5.33 C ATOM 211 OE1 GLU A 14 -0.573 -11.896 3.487 1.00 6.12 O ATOM 212 OE2 GLU A 14 1.618 -11.901 3.452 1.00 6.08 O ATOM 0 H GLU A 14 -1.151 -9.249 -0.049 1.00 2.45 H new ATOM 0 HA GLU A 14 0.415 -7.236 1.271 1.00 3.11 H new ATOM 0 HB2 GLU A 14 0.954 -8.970 2.831 1.00 3.91 H new ATOM 0 HB3 GLU A 14 -0.739 -9.140 2.413 1.00 3.91 H new ATOM 0 HG2 GLU A 14 -0.271 -11.071 0.997 1.00 4.06 H new ATOM 0 HG3 GLU A 14 1.458 -10.832 1.148 1.00 4.06 H new ATOM 219 N SER A 15 1.937 -8.609 -1.067 1.00 2.28 N ATOM 220 CA SER A 15 3.182 -8.737 -1.836 1.00 2.16 C ATOM 221 C SER A 15 3.472 -7.570 -2.790 1.00 1.94 C ATOM 222 O SER A 15 2.545 -6.936 -3.305 1.00 1.90 O ATOM 223 CB SER A 15 3.240 -10.058 -2.616 1.00 2.28 C ATOM 224 OG SER A 15 2.018 -10.362 -3.280 1.00 2.37 O ATOM 0 H SER A 15 1.105 -8.745 -1.641 1.00 2.28 H new ATOM 0 HA SER A 15 3.962 -8.721 -1.075 1.00 2.16 H new ATOM 0 HB2 SER A 15 4.044 -10.006 -3.350 1.00 2.28 H new ATOM 0 HB3 SER A 15 3.487 -10.869 -1.930 1.00 2.28 H new ATOM 0 HG SER A 15 2.110 -11.210 -3.762 1.00 2.37 H new ATOM 230 N PRO A 16 4.759 -7.346 -3.124 1.00 1.94 N ATOM 231 CA PRO A 16 5.161 -6.449 -4.203 1.00 1.68 C ATOM 232 C PRO A 16 4.531 -6.865 -5.537 1.00 1.23 C ATOM 233 O PRO A 16 4.355 -8.059 -5.802 1.00 1.33 O ATOM 234 CB PRO A 16 6.691 -6.539 -4.288 1.00 1.93 C ATOM 235 CG PRO A 16 7.114 -7.132 -2.946 1.00 2.59 C ATOM 236 CD PRO A 16 5.923 -7.996 -2.542 1.00 2.35 C ATOM 0 HA PRO A 16 4.827 -5.431 -4.002 1.00 1.68 H new ATOM 0 HB2 PRO A 16 7.006 -7.171 -5.118 1.00 1.93 H new ATOM 0 HB3 PRO A 16 7.138 -5.558 -4.447 1.00 1.93 H new ATOM 0 HG2 PRO A 16 8.025 -7.723 -3.039 1.00 2.59 H new ATOM 0 HG3 PRO A 16 7.313 -6.354 -2.209 1.00 2.59 H new ATOM 0 HD2 PRO A 16 6.032 -9.014 -2.915 1.00 2.35 H new ATOM 0 HD3 PRO A 16 5.835 -8.062 -1.458 1.00 2.35 H new ATOM 244 N ASN A 17 4.247 -5.893 -6.401 1.00 1.04 N ATOM 245 CA ASN A 17 3.864 -6.119 -7.793 1.00 0.91 C ATOM 246 C ASN A 17 5.060 -5.754 -8.692 1.00 1.01 C ATOM 247 O ASN A 17 5.245 -4.594 -9.060 1.00 1.20 O ATOM 248 CB ASN A 17 2.572 -5.328 -8.071 1.00 0.95 C ATOM 249 CG ASN A 17 2.091 -5.417 -9.511 1.00 1.08 C ATOM 250 OD1 ASN A 17 2.717 -6.016 -10.376 1.00 1.38 O ATOM 251 ND2 ASN A 17 0.967 -4.827 -9.832 1.00 1.46 N ATOM 0 H ASN A 17 4.277 -4.905 -6.148 1.00 1.04 H new ATOM 0 HA ASN A 17 3.634 -7.162 -8.010 1.00 0.91 H new ATOM 0 HB2 ASN A 17 1.785 -5.695 -7.412 1.00 0.95 H new ATOM 0 HB3 ASN A 17 2.738 -4.281 -7.818 1.00 0.95 H new ATOM 0 HD21 ASN A 17 0.624 -4.870 -10.792 1.00 1.46 H new ATOM 0 HD22 ASN A 17 0.434 -4.324 -9.122 1.00 1.46 H new ATOM 258 N GLY A 18 5.907 -6.740 -9.004 1.00 1.13 N ATOM 259 CA GLY A 18 7.136 -6.535 -9.777 1.00 1.29 C ATOM 260 C GLY A 18 8.176 -5.738 -8.989 1.00 1.19 C ATOM 261 O GLY A 18 8.866 -6.292 -8.126 1.00 1.53 O ATOM 0 H GLY A 18 5.758 -7.710 -8.725 1.00 1.13 H new ATOM 0 HA2 GLY A 18 7.555 -7.502 -10.057 1.00 1.29 H new ATOM 0 HA3 GLY A 18 6.900 -6.010 -10.702 1.00 1.29 H new ATOM 265 N ALA A 19 8.277 -4.436 -9.262 1.00 1.21 N ATOM 266 CA ALA A 19 9.049 -3.479 -8.468 1.00 1.38 C ATOM 267 C ALA A 19 8.185 -2.378 -7.818 1.00 1.18 C ATOM 268 O ALA A 19 8.721 -1.531 -7.091 1.00 1.35 O ATOM 269 CB ALA A 19 10.168 -2.918 -9.347 1.00 1.94 C ATOM 0 H ALA A 19 7.812 -4.007 -10.062 1.00 1.21 H new ATOM 0 HA ALA A 19 9.485 -4.001 -7.616 1.00 1.38 H new ATOM 0 HB1 ALA A 19 10.756 -2.202 -8.774 1.00 1.94 H new ATOM 0 HB2 ALA A 19 10.812 -3.732 -9.680 1.00 1.94 H new ATOM 0 HB3 ALA A 19 9.734 -2.420 -10.214 1.00 1.94 H new ATOM 275 N LYS A 20 6.860 -2.377 -8.038 1.00 1.00 N ATOM 276 CA LYS A 20 5.919 -1.446 -7.407 1.00 0.93 C ATOM 277 C LYS A 20 5.505 -1.990 -6.038 1.00 0.82 C ATOM 278 O LYS A 20 4.970 -3.096 -5.942 1.00 0.96 O ATOM 279 CB LYS A 20 4.693 -1.259 -8.315 1.00 0.94 C ATOM 280 CG LYS A 20 5.021 -0.762 -9.740 1.00 1.15 C ATOM 281 CD LYS A 20 4.289 -1.615 -10.782 1.00 1.33 C ATOM 282 CE LYS A 20 4.515 -1.092 -12.202 1.00 1.54 C ATOM 283 NZ LYS A 20 3.665 -1.819 -13.171 1.00 2.24 N ATOM 0 H LYS A 20 6.408 -3.036 -8.671 1.00 1.00 H new ATOM 0 HA LYS A 20 6.395 -0.476 -7.266 1.00 0.93 H new ATOM 0 HB2 LYS A 20 4.163 -2.208 -8.388 1.00 0.94 H new ATOM 0 HB3 LYS A 20 4.013 -0.549 -7.844 1.00 0.94 H new ATOM 0 HG2 LYS A 20 4.728 0.283 -9.845 1.00 1.15 H new ATOM 0 HG3 LYS A 20 6.096 -0.810 -9.911 1.00 1.15 H new ATOM 0 HD2 LYS A 20 4.634 -2.647 -10.715 1.00 1.33 H new ATOM 0 HD3 LYS A 20 3.221 -1.621 -10.562 1.00 1.33 H new ATOM 0 HE2 LYS A 20 4.290 -0.026 -12.242 1.00 1.54 H new ATOM 0 HE3 LYS A 20 5.564 -1.207 -12.474 1.00 1.54 H new ATOM 0 HZ1 LYS A 20 3.834 -1.448 -14.128 1.00 2.24 H new ATOM 0 HZ2 LYS A 20 3.899 -2.832 -13.146 1.00 2.24 H new ATOM 0 HZ3 LYS A 20 2.664 -1.688 -12.921 1.00 2.24 H new ATOM 297 N ARG A 21 5.745 -1.217 -4.977 1.00 0.70 N ATOM 298 CA ARG A 21 5.310 -1.523 -3.602 1.00 0.70 C ATOM 299 C ARG A 21 5.138 -0.237 -2.784 1.00 0.67 C ATOM 300 O ARG A 21 5.699 0.792 -3.162 1.00 1.06 O ATOM 301 CB ARG A 21 6.306 -2.506 -2.943 1.00 1.02 C ATOM 302 CG ARG A 21 7.498 -1.802 -2.283 1.00 0.94 C ATOM 303 CD ARG A 21 8.540 -2.783 -1.738 1.00 1.27 C ATOM 304 NE ARG A 21 9.312 -2.143 -0.661 1.00 1.43 N ATOM 305 CZ ARG A 21 10.302 -1.283 -0.810 1.00 2.07 C ATOM 306 NH1 ARG A 21 10.790 -0.939 -1.968 1.00 2.88 N ATOM 307 NH2 ARG A 21 10.823 -0.680 0.215 1.00 2.36 N ATOM 0 H ARG A 21 6.259 -0.339 -5.046 1.00 0.70 H new ATOM 0 HA ARG A 21 4.334 -2.008 -3.634 1.00 0.70 H new ATOM 0 HB2 ARG A 21 5.781 -3.098 -2.194 1.00 1.02 H new ATOM 0 HB3 ARG A 21 6.674 -3.201 -3.698 1.00 1.02 H new ATOM 0 HG2 ARG A 21 7.972 -1.142 -3.010 1.00 0.94 H new ATOM 0 HG3 ARG A 21 7.137 -1.173 -1.469 1.00 0.94 H new ATOM 0 HD2 ARG A 21 8.047 -3.679 -1.361 1.00 1.27 H new ATOM 0 HD3 ARG A 21 9.209 -3.099 -2.539 1.00 1.27 H new ATOM 0 HE ARG A 21 9.057 -2.388 0.296 1.00 1.43 H new ATOM 0 HH11 ARG A 21 10.405 -1.340 -2.823 1.00 2.88 H new ATOM 0 HH12 ARG A 21 11.557 -0.268 -2.019 1.00 2.88 H new ATOM 0 HH21 ARG A 21 10.468 -0.868 1.152 1.00 2.36 H new ATOM 0 HH22 ARG A 21 11.588 -0.018 0.083 1.00 2.36 H new ATOM 321 N CYS A 22 4.484 -0.320 -1.628 1.00 0.57 N ATOM 322 CA CYS A 22 4.315 0.769 -0.658 1.00 0.68 C ATOM 323 C CYS A 22 5.561 1.651 -0.422 1.00 0.87 C ATOM 324 O CYS A 22 5.483 2.868 -0.556 1.00 1.42 O ATOM 325 CB CYS A 22 3.828 0.117 0.635 1.00 0.77 C ATOM 326 SG CYS A 22 2.168 -0.582 0.397 1.00 0.78 S ATOM 0 H CYS A 22 4.036 -1.185 -1.325 1.00 0.57 H new ATOM 0 HA CYS A 22 3.596 1.482 -1.062 1.00 0.68 H new ATOM 0 HB2 CYS A 22 4.521 -0.668 0.939 1.00 0.77 H new ATOM 0 HB3 CYS A 22 3.809 0.854 1.438 1.00 0.77 H new ATOM 0 HG CYS A 22 1.938 -1.475 1.313 1.00 0.78 H new ATOM 331 N GLY A 23 6.739 1.079 -0.151 1.00 0.95 N ATOM 332 CA GLY A 23 7.976 1.845 0.082 1.00 1.10 C ATOM 333 C GLY A 23 8.414 2.810 -1.041 1.00 1.39 C ATOM 334 O GLY A 23 9.208 3.717 -0.773 1.00 1.92 O ATOM 0 H GLY A 23 6.866 0.069 -0.086 1.00 0.95 H new ATOM 0 HA2 GLY A 23 7.852 2.423 0.998 1.00 1.10 H new ATOM 0 HA3 GLY A 23 8.786 1.138 0.259 1.00 1.10 H new ATOM 338 N THR A 24 7.895 2.651 -2.269 1.00 1.36 N ATOM 339 CA THR A 24 8.108 3.548 -3.424 1.00 1.72 C ATOM 340 C THR A 24 6.881 3.533 -4.364 1.00 1.78 C ATOM 341 O THR A 24 6.870 2.903 -5.426 1.00 2.63 O ATOM 342 CB THR A 24 9.462 3.273 -4.110 1.00 2.19 C ATOM 343 OG1 THR A 24 9.647 4.100 -5.240 1.00 3.34 O ATOM 344 CG2 THR A 24 9.660 1.818 -4.519 1.00 3.35 C ATOM 0 H THR A 24 7.290 1.862 -2.497 1.00 1.36 H new ATOM 0 HA THR A 24 8.186 4.577 -3.073 1.00 1.72 H new ATOM 0 HB THR A 24 10.211 3.505 -3.353 1.00 2.19 H new ATOM 0 HG1 THR A 24 10.514 3.903 -5.651 1.00 3.34 H new ATOM 0 HG21 THR A 24 10.634 1.703 -4.994 1.00 3.35 H new ATOM 0 HG22 THR A 24 9.610 1.182 -3.635 1.00 3.35 H new ATOM 0 HG23 THR A 24 8.878 1.527 -5.220 1.00 3.35 H new ATOM 352 N CYS A 25 5.798 4.204 -3.942 1.00 1.49 N ATOM 353 CA CYS A 25 4.453 4.104 -4.533 1.00 1.66 C ATOM 354 C CYS A 25 3.934 5.420 -5.146 1.00 2.41 C ATOM 355 O CYS A 25 4.118 5.668 -6.337 1.00 4.13 O ATOM 356 CB CYS A 25 3.498 3.504 -3.481 1.00 1.39 C ATOM 357 SG CYS A 25 3.012 4.557 -2.083 1.00 1.32 S ATOM 0 H CYS A 25 5.835 4.852 -3.155 1.00 1.49 H new ATOM 0 HA CYS A 25 4.506 3.436 -5.393 1.00 1.66 H new ATOM 0 HB2 CYS A 25 2.590 3.188 -3.994 1.00 1.39 H new ATOM 0 HB3 CYS A 25 3.965 2.606 -3.078 1.00 1.39 H new ATOM 0 HG CYS A 25 3.892 5.500 -1.924 1.00 1.32 H new ATOM 362 N ARG A 26 3.235 6.211 -4.328 1.00 1.60 N ATOM 363 CA ARG A 26 2.648 7.544 -4.559 1.00 2.05 C ATOM 364 C ARG A 26 2.278 8.291 -3.255 1.00 1.75 C ATOM 365 O ARG A 26 2.060 9.499 -3.313 1.00 2.18 O ATOM 366 CB ARG A 26 1.412 7.419 -5.479 1.00 2.65 C ATOM 367 CG ARG A 26 0.241 6.611 -4.882 1.00 4.28 C ATOM 368 CD ARG A 26 -0.920 6.420 -5.869 1.00 5.11 C ATOM 369 NE ARG A 26 -1.517 7.702 -6.294 1.00 5.50 N ATOM 370 CZ ARG A 26 -2.780 7.953 -6.587 1.00 6.64 C ATOM 371 NH1 ARG A 26 -3.712 7.052 -6.565 1.00 7.61 N ATOM 372 NH2 ARG A 26 -3.126 9.155 -6.926 1.00 7.21 N ATOM 0 H ARG A 26 3.042 5.901 -3.376 1.00 1.60 H new ATOM 0 HA ARG A 26 3.416 8.146 -5.044 1.00 2.05 H new ATOM 0 HB2 ARG A 26 1.057 8.420 -5.725 1.00 2.65 H new ATOM 0 HB3 ARG A 26 1.719 6.951 -6.414 1.00 2.65 H new ATOM 0 HG2 ARG A 26 0.605 5.634 -4.565 1.00 4.28 H new ATOM 0 HG3 ARG A 26 -0.127 7.119 -3.991 1.00 4.28 H new ATOM 0 HD2 ARG A 26 -0.562 5.881 -6.746 1.00 5.11 H new ATOM 0 HD3 ARG A 26 -1.688 5.801 -5.406 1.00 5.11 H new ATOM 0 HE ARG A 26 -0.875 8.491 -6.371 1.00 5.50 H new ATOM 0 HH11 ARG A 26 -3.486 6.090 -6.311 1.00 7.61 H new ATOM 0 HH12 ARG A 26 -4.672 7.305 -6.801 1.00 7.61 H new ATOM 0 HH21 ARG A 26 -2.426 9.896 -6.964 1.00 7.21 H new ATOM 0 HH22 ARG A 26 -4.099 9.360 -7.154 1.00 7.21 H new ATOM 386 N GLN A 27 2.187 7.604 -2.099 1.00 1.26 N ATOM 387 CA GLN A 27 1.871 8.202 -0.783 1.00 1.32 C ATOM 388 C GLN A 27 2.661 7.579 0.395 1.00 1.20 C ATOM 389 O GLN A 27 3.613 8.189 0.878 1.00 2.56 O ATOM 390 CB GLN A 27 0.349 8.157 -0.500 1.00 1.94 C ATOM 391 CG GLN A 27 -0.526 9.141 -1.304 1.00 2.70 C ATOM 392 CD GLN A 27 -0.283 10.618 -0.981 1.00 3.27 C ATOM 393 OE1 GLN A 27 0.621 10.997 -0.252 1.00 3.71 O ATOM 394 NE2 GLN A 27 -1.093 11.518 -1.486 1.00 4.34 N ATOM 0 H GLN A 27 2.334 6.596 -2.051 1.00 1.26 H new ATOM 0 HA GLN A 27 2.193 9.241 -0.850 1.00 1.32 H new ATOM 0 HB2 GLN A 27 -0.006 7.145 -0.696 1.00 1.94 H new ATOM 0 HB3 GLN A 27 0.193 8.349 0.561 1.00 1.94 H new ATOM 0 HG2 GLN A 27 -0.347 8.981 -2.367 1.00 2.70 H new ATOM 0 HG3 GLN A 27 -1.575 8.910 -1.119 1.00 2.70 H new ATOM 0 HE21 GLN A 27 -1.857 11.231 -2.098 1.00 4.34 H new ATOM 0 HE22 GLN A 27 -0.959 12.505 -1.267 1.00 4.34 H new ATOM 403 N PHE A 28 2.277 6.378 0.853 1.00 1.37 N ATOM 404 CA PHE A 28 2.840 5.579 1.966 1.00 1.10 C ATOM 405 C PHE A 28 2.856 6.152 3.392 1.00 1.42 C ATOM 406 O PHE A 28 2.471 5.424 4.306 1.00 2.56 O ATOM 407 CB PHE A 28 4.205 5.008 1.554 1.00 0.92 C ATOM 408 CG PHE A 28 4.910 4.078 2.535 1.00 0.83 C ATOM 409 CD1 PHE A 28 4.209 3.075 3.237 1.00 1.59 C ATOM 410 CD2 PHE A 28 6.301 4.199 2.721 1.00 1.70 C ATOM 411 CE1 PHE A 28 4.884 2.237 4.143 1.00 1.82 C ATOM 412 CE2 PHE A 28 6.979 3.359 3.625 1.00 1.68 C ATOM 413 CZ PHE A 28 6.267 2.384 4.343 1.00 1.19 C ATOM 0 H PHE A 28 1.493 5.892 0.418 1.00 1.37 H new ATOM 0 HA PHE A 28 2.091 4.799 2.099 1.00 1.10 H new ATOM 0 HB2 PHE A 28 4.073 4.468 0.616 1.00 0.92 H new ATOM 0 HB3 PHE A 28 4.871 5.846 1.349 1.00 0.92 H new ATOM 0 HD1 PHE A 28 3.148 2.950 3.078 1.00 1.59 H new ATOM 0 HD2 PHE A 28 6.852 4.943 2.165 1.00 1.70 H new ATOM 0 HE1 PHE A 28 4.338 1.479 4.686 1.00 1.82 H new ATOM 0 HE2 PHE A 28 8.045 3.464 3.766 1.00 1.68 H new ATOM 0 HZ PHE A 28 6.782 1.748 5.048 1.00 1.19 H new ATOM 423 N ARG A 29 3.253 7.410 3.618 1.00 1.17 N ATOM 424 CA ARG A 29 3.388 8.031 4.956 1.00 1.43 C ATOM 425 C ARG A 29 4.152 7.136 5.966 1.00 1.22 C ATOM 426 O ARG A 29 3.533 6.506 6.831 1.00 1.28 O ATOM 427 CB ARG A 29 1.995 8.497 5.430 1.00 1.85 C ATOM 428 CG ARG A 29 2.012 9.521 6.581 1.00 2.58 C ATOM 429 CD ARG A 29 2.815 10.803 6.293 1.00 3.03 C ATOM 430 NE ARG A 29 2.516 11.381 4.967 1.00 3.18 N ATOM 431 CZ ARG A 29 1.426 12.027 4.598 1.00 4.59 C ATOM 432 NH1 ARG A 29 0.477 12.335 5.426 1.00 6.16 N ATOM 433 NH2 ARG A 29 1.222 12.361 3.359 1.00 5.24 N ATOM 0 H ARG A 29 3.497 8.047 2.860 1.00 1.17 H new ATOM 0 HA ARG A 29 4.024 8.913 4.886 1.00 1.43 H new ATOM 0 HB2 ARG A 29 1.466 8.933 4.583 1.00 1.85 H new ATOM 0 HB3 ARG A 29 1.424 7.624 5.748 1.00 1.85 H new ATOM 0 HG2 ARG A 29 0.985 9.798 6.817 1.00 2.58 H new ATOM 0 HG3 ARG A 29 2.425 9.042 7.469 1.00 2.58 H new ATOM 0 HD2 ARG A 29 2.598 11.543 7.064 1.00 3.03 H new ATOM 0 HD3 ARG A 29 3.880 10.581 6.355 1.00 3.03 H new ATOM 0 HE ARG A 29 3.236 11.268 4.253 1.00 3.18 H new ATOM 0 HH11 ARG A 29 0.555 12.077 6.410 1.00 6.16 H new ATOM 0 HH12 ARG A 29 -0.347 12.835 5.094 1.00 6.16 H new ATOM 0 HH21 ARG A 29 1.912 12.124 2.647 1.00 5.24 H new ATOM 0 HH22 ARG A 29 0.371 12.860 3.099 1.00 5.24 H new ATOM 447 N PRO A 30 5.494 7.037 5.852 1.00 1.16 N ATOM 448 CA PRO A 30 6.307 6.109 6.642 1.00 1.04 C ATOM 449 C PRO A 30 6.139 6.278 8.168 1.00 1.02 C ATOM 450 O PRO A 30 5.982 7.410 8.642 1.00 1.15 O ATOM 451 CB PRO A 30 7.761 6.352 6.214 1.00 1.27 C ATOM 452 CG PRO A 30 7.645 6.969 4.823 1.00 1.52 C ATOM 453 CD PRO A 30 6.328 7.737 4.883 1.00 1.41 C ATOM 0 HA PRO A 30 5.985 5.086 6.449 1.00 1.04 H new ATOM 0 HB2 PRO A 30 8.273 7.022 6.905 1.00 1.27 H new ATOM 0 HB3 PRO A 30 8.330 5.422 6.191 1.00 1.27 H new ATOM 0 HG2 PRO A 30 8.485 7.629 4.605 1.00 1.52 H new ATOM 0 HG3 PRO A 30 7.629 6.206 4.045 1.00 1.52 H new ATOM 0 HD2 PRO A 30 6.493 8.771 5.186 1.00 1.41 H new ATOM 0 HD3 PRO A 30 5.848 7.765 3.905 1.00 1.41 H new ATOM 461 N PRO A 31 6.215 5.193 8.963 1.00 1.00 N ATOM 462 CA PRO A 31 6.628 3.843 8.563 1.00 1.03 C ATOM 463 C PRO A 31 5.492 2.928 8.067 1.00 0.98 C ATOM 464 O PRO A 31 5.788 1.834 7.586 1.00 0.98 O ATOM 465 CB PRO A 31 7.283 3.268 9.825 1.00 1.18 C ATOM 466 CG PRO A 31 6.452 3.882 10.951 1.00 1.21 C ATOM 467 CD PRO A 31 6.156 5.283 10.418 1.00 1.12 C ATOM 0 HA PRO A 31 7.289 3.898 7.698 1.00 1.03 H new ATOM 0 HB2 PRO A 31 7.243 2.179 9.841 1.00 1.18 H new ATOM 0 HB3 PRO A 31 8.334 3.549 9.899 1.00 1.18 H new ATOM 0 HG2 PRO A 31 5.538 3.317 11.136 1.00 1.21 H new ATOM 0 HG3 PRO A 31 7.003 3.914 11.891 1.00 1.21 H new ATOM 0 HD2 PRO A 31 5.174 5.624 10.746 1.00 1.12 H new ATOM 0 HD3 PRO A 31 6.884 6.002 10.792 1.00 1.12 H new ATOM 475 N SER A 32 4.216 3.318 8.218 1.00 1.01 N ATOM 476 CA SER A 32 3.079 2.387 8.060 1.00 1.12 C ATOM 477 C SER A 32 1.711 3.014 7.733 1.00 1.16 C ATOM 478 O SER A 32 0.716 2.287 7.686 1.00 1.52 O ATOM 479 CB SER A 32 2.927 1.600 9.371 1.00 1.19 C ATOM 480 OG SER A 32 2.380 2.429 10.385 1.00 1.54 O ATOM 0 H SER A 32 3.942 4.273 8.450 1.00 1.01 H new ATOM 0 HA SER A 32 3.332 1.778 7.192 1.00 1.12 H new ATOM 0 HB2 SER A 32 2.282 0.736 9.211 1.00 1.19 H new ATOM 0 HB3 SER A 32 3.898 1.219 9.688 1.00 1.19 H new ATOM 0 HG SER A 32 2.287 1.914 11.214 1.00 1.54 H new ATOM 486 N SER A 33 1.611 4.340 7.580 1.00 1.05 N ATOM 487 CA SER A 33 0.361 5.072 7.872 1.00 1.33 C ATOM 488 C SER A 33 -0.537 5.398 6.671 1.00 1.71 C ATOM 489 O SER A 33 -1.630 5.923 6.873 1.00 3.35 O ATOM 490 CB SER A 33 0.703 6.360 8.624 1.00 1.45 C ATOM 491 OG SER A 33 1.308 6.059 9.872 1.00 1.70 O ATOM 0 H SER A 33 2.376 4.932 7.257 1.00 1.05 H new ATOM 0 HA SER A 33 -0.235 4.385 8.473 1.00 1.33 H new ATOM 0 HB2 SER A 33 1.377 6.971 8.024 1.00 1.45 H new ATOM 0 HB3 SER A 33 -0.202 6.947 8.783 1.00 1.45 H new ATOM 0 HG SER A 33 1.523 6.892 10.341 1.00 1.70 H new ATOM 497 N CYS A 34 -0.077 5.103 5.451 1.00 0.80 N ATOM 498 CA CYS A 34 -0.720 5.246 4.127 1.00 0.67 C ATOM 499 C CYS A 34 -2.143 5.829 4.111 1.00 0.80 C ATOM 500 O CYS A 34 -3.099 5.200 4.565 1.00 1.33 O ATOM 501 CB CYS A 34 -0.752 3.879 3.439 1.00 0.75 C ATOM 502 SG CYS A 34 -1.502 4.156 1.819 1.00 0.71 S ATOM 0 H CYS A 34 0.860 4.714 5.349 1.00 0.80 H new ATOM 0 HA CYS A 34 -0.106 5.979 3.604 1.00 0.67 H new ATOM 0 HB2 CYS A 34 0.253 3.469 3.339 1.00 0.75 H new ATOM 0 HB3 CYS A 34 -1.332 3.163 4.021 1.00 0.75 H new ATOM 0 HG CYS A 34 -1.562 3.031 1.170 1.00 0.71 H new ATOM 507 N ILE A 35 -2.329 7.004 3.505 1.00 1.01 N ATOM 508 CA ILE A 35 -3.664 7.619 3.389 1.00 1.25 C ATOM 509 C ILE A 35 -4.587 6.907 2.375 1.00 1.08 C ATOM 510 O ILE A 35 -5.782 7.216 2.321 1.00 1.42 O ATOM 511 CB ILE A 35 -3.564 9.141 3.149 1.00 1.74 C ATOM 512 CG1 ILE A 35 -3.078 9.492 1.728 1.00 1.89 C ATOM 513 CG2 ILE A 35 -2.691 9.799 4.235 1.00 2.68 C ATOM 514 CD1 ILE A 35 -3.200 10.990 1.435 1.00 2.78 C ATOM 0 H ILE A 35 -1.577 7.552 3.086 1.00 1.01 H new ATOM 0 HA ILE A 35 -4.154 7.477 4.352 1.00 1.25 H new ATOM 0 HB ILE A 35 -4.572 9.549 3.224 1.00 1.74 H new ATOM 0 HG12 ILE A 35 -2.039 9.183 1.613 1.00 1.89 H new ATOM 0 HG13 ILE A 35 -3.660 8.931 0.997 1.00 1.89 H new ATOM 0 HG21 ILE A 35 -2.630 10.872 4.052 1.00 2.68 H new ATOM 0 HG22 ILE A 35 -3.135 9.623 5.215 1.00 2.68 H new ATOM 0 HG23 ILE A 35 -1.690 9.369 4.207 1.00 2.68 H new ATOM 0 HD11 ILE A 35 -2.847 11.193 0.424 1.00 2.78 H new ATOM 0 HD12 ILE A 35 -4.243 11.294 1.523 1.00 2.78 H new ATOM 0 HD13 ILE A 35 -2.597 11.551 2.149 1.00 2.78 H new ATOM 526 N THR A 36 -4.057 5.960 1.590 1.00 0.80 N ATOM 527 CA THR A 36 -4.765 5.227 0.525 1.00 1.02 C ATOM 528 C THR A 36 -5.519 3.998 1.047 1.00 1.01 C ATOM 529 O THR A 36 -6.465 3.562 0.387 1.00 1.55 O ATOM 530 CB THR A 36 -3.763 4.793 -0.567 1.00 1.42 C ATOM 531 OG1 THR A 36 -2.978 5.893 -0.982 1.00 1.69 O ATOM 532 CG2 THR A 36 -4.391 4.250 -1.850 1.00 1.86 C ATOM 0 H THR A 36 -3.083 5.670 1.681 1.00 0.80 H new ATOM 0 HA THR A 36 -5.508 5.909 0.111 1.00 1.02 H new ATOM 0 HB THR A 36 -3.193 3.998 -0.086 1.00 1.42 H new ATOM 0 HG1 THR A 36 -2.347 5.602 -1.673 1.00 1.69 H new ATOM 0 HG21 THR A 36 -3.604 3.974 -2.552 1.00 1.86 H new ATOM 0 HG22 THR A 36 -4.994 3.372 -1.617 1.00 1.86 H new ATOM 0 HG23 THR A 36 -5.024 5.016 -2.298 1.00 1.86 H new ATOM 540 N VAL A 37 -5.139 3.440 2.207 1.00 0.71 N ATOM 541 CA VAL A 37 -5.696 2.173 2.724 1.00 0.67 C ATOM 542 C VAL A 37 -5.740 2.098 4.262 1.00 0.70 C ATOM 543 O VAL A 37 -5.031 2.821 4.961 1.00 0.79 O ATOM 544 CB VAL A 37 -4.908 0.989 2.109 1.00 0.69 C ATOM 545 CG1 VAL A 37 -3.469 0.882 2.631 1.00 2.09 C ATOM 546 CG2 VAL A 37 -5.598 -0.365 2.304 1.00 2.18 C ATOM 0 H VAL A 37 -4.434 3.854 2.817 1.00 0.71 H new ATOM 0 HA VAL A 37 -6.741 2.118 2.417 1.00 0.67 H new ATOM 0 HB VAL A 37 -4.882 1.222 1.045 1.00 0.69 H new ATOM 0 HG11 VAL A 37 -2.973 0.033 2.160 1.00 2.09 H new ATOM 0 HG12 VAL A 37 -2.926 1.797 2.392 1.00 2.09 H new ATOM 0 HG13 VAL A 37 -3.484 0.740 3.712 1.00 2.09 H new ATOM 0 HG21 VAL A 37 -4.994 -1.150 1.850 1.00 2.18 H new ATOM 0 HG22 VAL A 37 -5.712 -0.565 3.369 1.00 2.18 H new ATOM 0 HG23 VAL A 37 -6.580 -0.344 1.832 1.00 2.18 H new ATOM 556 N GLU A 38 -6.584 1.219 4.807 1.00 0.73 N ATOM 557 CA GLU A 38 -6.625 0.862 6.229 1.00 0.86 C ATOM 558 C GLU A 38 -5.255 0.374 6.743 1.00 0.93 C ATOM 559 O GLU A 38 -4.574 -0.452 6.130 1.00 1.07 O ATOM 560 CB GLU A 38 -7.760 -0.142 6.518 1.00 0.96 C ATOM 561 CG GLU A 38 -7.594 -1.516 5.861 1.00 2.52 C ATOM 562 CD GLU A 38 -8.685 -2.493 6.307 1.00 3.78 C ATOM 563 OE1 GLU A 38 -9.579 -2.827 5.492 1.00 4.94 O ATOM 564 OE2 GLU A 38 -8.681 -2.918 7.488 1.00 4.30 O ATOM 0 H GLU A 38 -7.280 0.720 4.254 1.00 0.73 H new ATOM 0 HA GLU A 38 -6.851 1.768 6.791 1.00 0.86 H new ATOM 0 HB2 GLU A 38 -7.837 -0.279 7.597 1.00 0.96 H new ATOM 0 HB3 GLU A 38 -8.702 0.292 6.184 1.00 0.96 H new ATOM 0 HG2 GLU A 38 -7.624 -1.407 4.777 1.00 2.52 H new ATOM 0 HG3 GLU A 38 -6.615 -1.924 6.113 1.00 2.52 H new ATOM 571 N SER A 39 -4.840 0.908 7.889 1.00 0.99 N ATOM 572 CA SER A 39 -3.456 0.869 8.382 1.00 1.16 C ATOM 573 C SER A 39 -3.406 0.497 9.878 1.00 1.30 C ATOM 574 O SER A 39 -4.455 0.570 10.533 1.00 1.58 O ATOM 575 CB SER A 39 -2.816 2.229 8.074 1.00 1.72 C ATOM 576 OG SER A 39 -3.524 3.272 8.722 1.00 2.14 O ATOM 0 H SER A 39 -5.473 1.396 8.523 1.00 0.99 H new ATOM 0 HA SER A 39 -2.885 0.089 7.878 1.00 1.16 H new ATOM 0 HB2 SER A 39 -1.776 2.230 8.401 1.00 1.72 H new ATOM 0 HB3 SER A 39 -2.812 2.399 6.997 1.00 1.72 H new ATOM 0 HG SER A 39 -2.926 4.035 8.862 1.00 2.14 H new ATOM 582 N PRO A 40 -2.256 0.081 10.453 1.00 1.37 N ATOM 583 CA PRO A 40 -0.898 0.028 9.882 1.00 1.23 C ATOM 584 C PRO A 40 -0.733 -0.983 8.732 1.00 1.12 C ATOM 585 O PRO A 40 -1.490 -1.954 8.645 1.00 1.21 O ATOM 586 CB PRO A 40 0.025 -0.327 11.060 1.00 1.44 C ATOM 587 CG PRO A 40 -0.768 0.104 12.291 1.00 1.98 C ATOM 588 CD PRO A 40 -2.183 -0.258 11.868 1.00 1.76 C ATOM 0 HA PRO A 40 -0.657 0.987 9.424 1.00 1.23 H new ATOM 0 HB2 PRO A 40 0.251 -1.393 11.083 1.00 1.44 H new ATOM 0 HB3 PRO A 40 0.977 0.199 10.994 1.00 1.44 H new ATOM 0 HG2 PRO A 40 -0.457 -0.430 13.189 1.00 1.98 H new ATOM 0 HG3 PRO A 40 -0.660 1.168 12.499 1.00 1.98 H new ATOM 0 HD2 PRO A 40 -2.384 -1.317 12.030 1.00 1.76 H new ATOM 0 HD3 PRO A 40 -2.921 0.299 12.445 1.00 1.76 H new ATOM 596 N ILE A 41 0.273 -0.771 7.880 1.00 1.16 N ATOM 597 CA ILE A 41 0.759 -1.719 6.852 1.00 1.42 C ATOM 598 C ILE A 41 2.294 -1.885 6.922 1.00 1.29 C ATOM 599 O ILE A 41 2.961 -1.228 7.727 1.00 1.29 O ATOM 600 CB ILE A 41 0.288 -1.303 5.432 1.00 1.78 C ATOM 601 CG1 ILE A 41 0.785 0.103 5.024 1.00 2.12 C ATOM 602 CG2 ILE A 41 -1.240 -1.419 5.311 1.00 3.20 C ATOM 603 CD1 ILE A 41 0.525 0.445 3.551 1.00 3.11 C ATOM 0 H ILE A 41 0.800 0.102 7.881 1.00 1.16 H new ATOM 0 HA ILE A 41 0.319 -2.693 7.065 1.00 1.42 H new ATOM 0 HB ILE A 41 0.743 -2.000 4.728 1.00 1.78 H new ATOM 0 HG12 ILE A 41 0.297 0.848 5.653 1.00 2.12 H new ATOM 0 HG13 ILE A 41 1.855 0.172 5.221 1.00 2.12 H new ATOM 0 HG21 ILE A 41 -1.549 -1.123 4.309 1.00 3.20 H new ATOM 0 HG22 ILE A 41 -1.542 -2.450 5.494 1.00 3.20 H new ATOM 0 HG23 ILE A 41 -1.714 -0.766 6.044 1.00 3.20 H new ATOM 0 HD11 ILE A 41 0.900 1.446 3.338 1.00 3.11 H new ATOM 0 HD12 ILE A 41 1.036 -0.277 2.914 1.00 3.11 H new ATOM 0 HD13 ILE A 41 -0.546 0.409 3.353 1.00 3.11 H new ATOM 615 N SER A 42 2.870 -2.768 6.097 1.00 1.35 N ATOM 616 CA SER A 42 4.327 -2.871 5.880 1.00 1.33 C ATOM 617 C SER A 42 4.828 -1.854 4.838 1.00 1.16 C ATOM 618 O SER A 42 4.044 -1.185 4.164 1.00 1.36 O ATOM 619 CB SER A 42 4.692 -4.304 5.458 1.00 1.75 C ATOM 620 OG SER A 42 6.094 -4.487 5.508 1.00 3.02 O ATOM 0 H SER A 42 2.334 -3.443 5.552 1.00 1.35 H new ATOM 0 HA SER A 42 4.823 -2.635 6.821 1.00 1.33 H new ATOM 0 HB2 SER A 42 4.201 -5.021 6.116 1.00 1.75 H new ATOM 0 HB3 SER A 42 4.329 -4.497 4.449 1.00 1.75 H new ATOM 0 HG SER A 42 6.314 -5.403 5.239 1.00 3.02 H new ATOM 626 N GLU A 43 6.139 -1.803 4.608 1.00 1.11 N ATOM 627 CA GLU A 43 6.749 -1.161 3.437 1.00 1.06 C ATOM 628 C GLU A 43 6.576 -1.963 2.126 1.00 0.88 C ATOM 629 O GLU A 43 7.074 -1.543 1.082 1.00 0.98 O ATOM 630 CB GLU A 43 8.241 -0.904 3.719 1.00 1.36 C ATOM 631 CG GLU A 43 9.105 -2.169 3.837 1.00 1.53 C ATOM 632 CD GLU A 43 10.593 -1.811 3.932 1.00 2.11 C ATOM 633 OE1 GLU A 43 11.201 -1.925 5.026 1.00 2.73 O ATOM 634 OE2 GLU A 43 11.154 -1.392 2.890 1.00 2.91 O ATOM 0 H GLU A 43 6.824 -2.214 5.242 1.00 1.11 H new ATOM 0 HA GLU A 43 6.222 -0.220 3.278 1.00 1.06 H new ATOM 0 HB2 GLU A 43 8.644 -0.280 2.922 1.00 1.36 H new ATOM 0 HB3 GLU A 43 8.328 -0.335 4.644 1.00 1.36 H new ATOM 0 HG2 GLU A 43 8.807 -2.736 4.719 1.00 1.53 H new ATOM 0 HG3 GLU A 43 8.936 -2.811 2.972 1.00 1.53 H new ATOM 641 N ASN A 44 5.938 -3.138 2.176 1.00 0.84 N ATOM 642 CA ASN A 44 6.228 -4.252 1.262 1.00 1.20 C ATOM 643 C ASN A 44 5.056 -4.754 0.383 1.00 1.60 C ATOM 644 O ASN A 44 5.299 -5.513 -0.552 1.00 2.99 O ATOM 645 CB ASN A 44 6.817 -5.375 2.138 1.00 1.56 C ATOM 646 CG ASN A 44 7.812 -6.258 1.432 1.00 2.49 C ATOM 647 OD1 ASN A 44 8.695 -5.815 0.707 1.00 4.30 O ATOM 648 ND2 ASN A 44 7.745 -7.531 1.716 1.00 2.43 N ATOM 0 H ASN A 44 5.204 -3.345 2.853 1.00 0.84 H new ATOM 0 HA ASN A 44 6.924 -3.893 0.504 1.00 1.20 H new ATOM 0 HB2 ASN A 44 7.300 -4.926 3.006 1.00 1.56 H new ATOM 0 HB3 ASN A 44 6.001 -5.994 2.511 1.00 1.56 H new ATOM 0 HD21 ASN A 44 8.436 -8.176 1.332 1.00 2.43 H new ATOM 0 HD22 ASN A 44 7.002 -7.880 2.322 1.00 2.43 H new ATOM 655 N GLY A 45 3.808 -4.367 0.668 1.00 1.06 N ATOM 656 CA GLY A 45 2.615 -4.692 -0.135 1.00 1.40 C ATOM 657 C GLY A 45 2.412 -3.791 -1.361 1.00 1.36 C ATOM 658 O GLY A 45 3.242 -2.924 -1.651 1.00 3.09 O ATOM 0 H GLY A 45 3.589 -3.801 1.488 1.00 1.06 H new ATOM 0 HA2 GLY A 45 2.687 -5.727 -0.468 1.00 1.40 H new ATOM 0 HA3 GLY A 45 1.733 -4.623 0.502 1.00 1.40 H new ATOM 662 N TRP A 46 1.302 -3.982 -2.081 1.00 1.38 N ATOM 663 CA TRP A 46 0.884 -3.121 -3.198 1.00 1.02 C ATOM 664 C TRP A 46 -0.642 -2.919 -3.241 1.00 0.90 C ATOM 665 O TRP A 46 -1.410 -3.875 -3.079 1.00 1.13 O ATOM 666 CB TRP A 46 1.402 -3.716 -4.519 1.00 0.99 C ATOM 667 CG TRP A 46 1.101 -2.931 -5.765 1.00 0.90 C ATOM 668 CD1 TRP A 46 1.780 -1.840 -6.188 1.00 1.04 C ATOM 669 CD2 TRP A 46 0.053 -3.153 -6.765 1.00 0.87 C ATOM 670 NE1 TRP A 46 1.243 -1.381 -7.377 1.00 1.06 N ATOM 671 CE2 TRP A 46 0.172 -2.151 -7.776 1.00 0.94 C ATOM 672 CE3 TRP A 46 -0.988 -4.095 -6.923 1.00 1.02 C ATOM 673 CZ2 TRP A 46 -0.699 -2.086 -8.876 1.00 1.04 C ATOM 674 CZ3 TRP A 46 -1.862 -4.043 -8.029 1.00 1.17 C ATOM 675 CH2 TRP A 46 -1.715 -3.045 -9.007 1.00 1.14 C ATOM 0 H TRP A 46 0.656 -4.751 -1.903 1.00 1.38 H new ATOM 0 HA TRP A 46 1.319 -2.133 -3.049 1.00 1.02 H new ATOM 0 HB2 TRP A 46 2.483 -3.833 -4.441 1.00 0.99 H new ATOM 0 HB3 TRP A 46 0.980 -4.715 -4.633 1.00 0.99 H new ATOM 0 HD1 TRP A 46 2.618 -1.393 -5.673 1.00 1.04 H new ATOM 0 HE1 TRP A 46 1.595 -0.575 -7.893 1.00 1.06 H new ATOM 0 HE3 TRP A 46 -1.117 -4.870 -6.182 1.00 1.02 H new ATOM 0 HZ2 TRP A 46 -0.588 -1.305 -9.614 1.00 1.04 H new ATOM 0 HZ3 TRP A 46 -2.650 -4.776 -8.125 1.00 1.17 H new ATOM 0 HH2 TRP A 46 -2.381 -3.016 -9.856 1.00 1.14 H new ATOM 686 N CYS A 47 -1.081 -1.684 -3.522 1.00 0.79 N ATOM 687 CA CYS A 47 -2.477 -1.340 -3.781 1.00 0.72 C ATOM 688 C CYS A 47 -2.746 -1.144 -5.276 1.00 0.77 C ATOM 689 O CYS A 47 -1.914 -0.645 -6.036 1.00 1.05 O ATOM 690 CB CYS A 47 -2.863 -0.090 -2.978 1.00 0.74 C ATOM 691 SG CYS A 47 -2.111 1.451 -3.559 1.00 0.80 S ATOM 0 H CYS A 47 -0.456 -0.880 -3.576 1.00 0.79 H new ATOM 0 HA CYS A 47 -3.100 -2.173 -3.456 1.00 0.72 H new ATOM 0 HB2 CYS A 47 -3.947 0.020 -3.003 1.00 0.74 H new ATOM 0 HB3 CYS A 47 -2.582 -0.244 -1.936 1.00 0.74 H new ATOM 0 HG CYS A 47 -1.703 1.300 -4.784 1.00 0.80 H new ATOM 696 N ARG A 48 -3.976 -1.442 -5.695 1.00 1.03 N ATOM 697 CA ARG A 48 -4.457 -1.251 -7.071 1.00 1.23 C ATOM 698 C ARG A 48 -4.781 0.222 -7.390 1.00 1.43 C ATOM 699 O ARG A 48 -5.447 0.505 -8.389 1.00 1.79 O ATOM 700 CB ARG A 48 -5.655 -2.196 -7.300 1.00 1.60 C ATOM 701 CG ARG A 48 -5.762 -2.695 -8.743 1.00 1.63 C ATOM 702 CD ARG A 48 -7.164 -3.238 -9.058 1.00 2.32 C ATOM 703 NE ARG A 48 -7.550 -4.419 -8.264 1.00 2.94 N ATOM 704 CZ ARG A 48 -7.112 -5.656 -8.407 1.00 3.61 C ATOM 705 NH1 ARG A 48 -6.238 -5.983 -9.315 1.00 4.25 N ATOM 706 NH2 ARG A 48 -7.566 -6.602 -7.642 1.00 4.76 N ATOM 0 H ARG A 48 -4.686 -1.833 -5.075 1.00 1.03 H new ATOM 0 HA ARG A 48 -3.662 -1.508 -7.771 1.00 1.23 H new ATOM 0 HB2 ARG A 48 -5.567 -3.053 -6.632 1.00 1.60 H new ATOM 0 HB3 ARG A 48 -6.575 -1.677 -7.033 1.00 1.60 H new ATOM 0 HG2 ARG A 48 -5.526 -1.880 -9.427 1.00 1.63 H new ATOM 0 HG3 ARG A 48 -5.023 -3.478 -8.912 1.00 1.63 H new ATOM 0 HD2 ARG A 48 -7.894 -2.446 -8.888 1.00 2.32 H new ATOM 0 HD3 ARG A 48 -7.212 -3.495 -10.116 1.00 2.32 H new ATOM 0 HE ARG A 48 -8.232 -4.263 -7.521 1.00 2.94 H new ATOM 0 HH11 ARG A 48 -5.868 -5.272 -9.946 1.00 4.25 H new ATOM 0 HH12 ARG A 48 -5.923 -6.950 -9.395 1.00 4.25 H new ATOM 0 HH21 ARG A 48 -8.263 -6.390 -6.928 1.00 4.76 H new ATOM 0 HH22 ARG A 48 -7.226 -7.557 -7.755 1.00 4.76 H new ATOM 720 N LEU A 49 -4.344 1.175 -6.559 1.00 1.43 N ATOM 721 CA LEU A 49 -4.626 2.612 -6.698 1.00 1.83 C ATOM 722 C LEU A 49 -3.492 3.326 -7.456 1.00 1.83 C ATOM 723 O LEU A 49 -3.010 4.382 -7.049 1.00 2.43 O ATOM 724 CB LEU A 49 -4.989 3.202 -5.313 1.00 2.87 C ATOM 725 CG LEU A 49 -6.488 3.162 -4.951 1.00 4.52 C ATOM 726 CD1 LEU A 49 -7.282 4.213 -5.730 1.00 4.91 C ATOM 727 CD2 LEU A 49 -7.142 1.800 -5.189 1.00 6.13 C ATOM 0 H LEU A 49 -3.766 0.963 -5.745 1.00 1.43 H new ATOM 0 HA LEU A 49 -5.502 2.779 -7.325 1.00 1.83 H new ATOM 0 HB2 LEU A 49 -4.433 2.659 -4.548 1.00 2.87 H new ATOM 0 HB3 LEU A 49 -4.651 4.238 -5.278 1.00 2.87 H new ATOM 0 HG LEU A 49 -6.518 3.373 -3.882 1.00 4.52 H new ATOM 0 HD11 LEU A 49 -8.334 4.156 -5.450 1.00 4.91 H new ATOM 0 HD12 LEU A 49 -6.898 5.206 -5.497 1.00 4.91 H new ATOM 0 HD13 LEU A 49 -7.181 4.027 -6.799 1.00 4.91 H new ATOM 0 HD21 LEU A 49 -8.195 1.849 -4.912 1.00 6.13 H new ATOM 0 HD22 LEU A 49 -7.056 1.534 -6.243 1.00 6.13 H new ATOM 0 HD23 LEU A 49 -6.642 1.045 -4.582 1.00 6.13 H new