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 12 TYR OH : rot -24:sc= 0.575 USER MOD Set 1.2: A 22 CYS SG : rot -138:sc= 1.41 USER MOD Single : A 4 LYS NZ :NH3+ -152:sc= 1.25 (180deg=1.11) USER MOD Single : A 6 SER OG : rot 180:sc= 0.547 USER MOD Single : A 7 HIS : no HD1:sc= 0.782 K(o=0.78,f=-3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.152 K(o=-0.15,f=-0.91) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.12 K(o=1.1,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.293 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 174:sc= -1.99 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 160:sc= 0.185 USER MOD Single : A 44 ASN : amide:sc= -0.148 K(o=-0.15,f=-2) USER MOD Single : A 47 CYS SG : rot 18:sc= -0.137 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.603 6.298 4.218 1.00 2.64 N ATOM 56 CA LYS A 4 -10.549 5.728 3.360 1.00 1.93 C ATOM 57 C LYS A 4 -10.990 4.436 2.659 1.00 1.90 C ATOM 58 O LYS A 4 -12.098 3.942 2.877 1.00 2.43 O ATOM 59 CB LYS A 4 -9.299 5.524 4.233 1.00 1.38 C ATOM 60 CG LYS A 4 -8.830 6.877 4.795 1.00 1.49 C ATOM 61 CD LYS A 4 -7.572 6.779 5.659 1.00 1.80 C ATOM 62 CE LYS A 4 -6.334 6.455 4.821 1.00 2.57 C ATOM 63 NZ LYS A 4 -5.153 6.236 5.686 1.00 3.94 N ATOM 0 HA LYS A 4 -10.326 6.418 2.546 1.00 1.93 H new ATOM 0 HB2 LYS A 4 -9.523 4.838 5.050 1.00 1.38 H new ATOM 0 HB3 LYS A 4 -8.503 5.069 3.644 1.00 1.38 H new ATOM 0 HG2 LYS A 4 -8.639 7.559 3.966 1.00 1.49 H new ATOM 0 HG3 LYS A 4 -9.634 7.313 5.387 1.00 1.49 H new ATOM 0 HD2 LYS A 4 -7.418 7.721 6.186 1.00 1.80 H new ATOM 0 HD3 LYS A 4 -7.710 6.008 6.417 1.00 1.80 H new ATOM 0 HE2 LYS A 4 -6.520 5.565 4.220 1.00 2.57 H new ATOM 0 HE3 LYS A 4 -6.135 7.272 4.128 1.00 2.57 H new ATOM 0 HZ1 LYS A 4 -4.289 6.486 5.164 1.00 3.94 H new ATOM 0 HZ2 LYS A 4 -5.229 6.832 6.535 1.00 3.94 H new ATOM 0 HZ3 LYS A 4 -5.110 5.236 5.968 1.00 3.94 H new ATOM 77 N ALA A 5 -10.135 3.879 1.804 1.00 1.46 N ATOM 78 CA ALA A 5 -10.363 2.558 1.207 1.00 1.32 C ATOM 79 C ALA A 5 -9.996 1.424 2.184 1.00 0.99 C ATOM 80 O ALA A 5 -8.983 1.510 2.877 1.00 0.88 O ATOM 81 CB ALA A 5 -9.586 2.452 -0.109 1.00 1.43 C ATOM 0 H ALA A 5 -9.268 4.325 1.504 1.00 1.46 H new ATOM 0 HA ALA A 5 -11.426 2.446 0.993 1.00 1.32 H new ATOM 0 HB1 ALA A 5 -9.755 1.471 -0.553 1.00 1.43 H new ATOM 0 HB2 ALA A 5 -9.928 3.225 -0.797 1.00 1.43 H new ATOM 0 HB3 ALA A 5 -8.522 2.584 0.085 1.00 1.43 H new ATOM 87 N SER A 6 -10.772 0.339 2.212 1.00 1.01 N ATOM 88 CA SER A 6 -10.383 -0.898 2.904 1.00 0.94 C ATOM 89 C SER A 6 -9.269 -1.629 2.144 1.00 0.79 C ATOM 90 O SER A 6 -9.050 -1.382 0.955 1.00 0.82 O ATOM 91 CB SER A 6 -11.599 -1.813 3.077 1.00 1.11 C ATOM 92 OG SER A 6 -12.021 -2.309 1.822 1.00 1.18 O ATOM 0 H SER A 6 -11.684 0.290 1.759 1.00 1.01 H new ATOM 0 HA SER A 6 -10.000 -0.630 3.888 1.00 0.94 H new ATOM 0 HB2 SER A 6 -11.348 -2.643 3.738 1.00 1.11 H new ATOM 0 HB3 SER A 6 -12.412 -1.263 3.551 1.00 1.11 H new ATOM 0 HG SER A 6 -12.798 -2.894 1.946 1.00 1.18 H new ATOM 98 N HIS A 7 -8.587 -2.584 2.786 1.00 0.78 N ATOM 99 CA HIS A 7 -7.576 -3.416 2.106 1.00 0.78 C ATOM 100 C HIS A 7 -8.216 -4.272 0.998 1.00 0.84 C ATOM 101 O HIS A 7 -7.585 -4.531 -0.028 1.00 0.94 O ATOM 102 CB HIS A 7 -6.821 -4.287 3.129 1.00 0.98 C ATOM 103 CG HIS A 7 -5.907 -3.543 4.082 1.00 1.69 C ATOM 104 ND1 HIS A 7 -4.773 -4.092 4.693 1.00 2.66 N ATOM 105 CD2 HIS A 7 -6.031 -2.250 4.503 1.00 2.06 C ATOM 106 CE1 HIS A 7 -4.225 -3.108 5.427 1.00 3.32 C ATOM 107 NE2 HIS A 7 -4.967 -1.997 5.334 1.00 2.92 N ATOM 0 H HIS A 7 -8.713 -2.803 3.774 1.00 0.78 H new ATOM 0 HA HIS A 7 -6.853 -2.756 1.627 1.00 0.78 H new ATOM 0 HB2 HIS A 7 -7.553 -4.841 3.716 1.00 0.98 H new ATOM 0 HB3 HIS A 7 -6.227 -5.021 2.585 1.00 0.98 H new ATOM 0 HD2 HIS A 7 -6.816 -1.558 4.234 1.00 2.06 H new ATOM 0 HE1 HIS A 7 -3.319 -3.200 6.007 1.00 3.32 H new ATOM 0 HE2 HIS A 7 -4.774 -1.111 5.802 1.00 2.92 H new ATOM 115 N LYS A 8 -9.499 -4.628 1.167 1.00 0.95 N ATOM 116 CA LYS A 8 -10.342 -5.292 0.162 1.00 1.08 C ATOM 117 C LYS A 8 -10.554 -4.401 -1.066 1.00 1.10 C ATOM 118 O LYS A 8 -10.216 -4.802 -2.180 1.00 1.23 O ATOM 119 CB LYS A 8 -11.708 -5.665 0.773 1.00 1.28 C ATOM 120 CG LYS A 8 -11.688 -6.512 2.056 1.00 2.37 C ATOM 121 CD LYS A 8 -11.336 -7.985 1.805 1.00 2.60 C ATOM 122 CE LYS A 8 -11.223 -8.836 3.080 1.00 4.14 C ATOM 123 NZ LYS A 8 -12.444 -8.804 3.921 1.00 5.21 N ATOM 0 H LYS A 8 -9.996 -4.454 2.041 1.00 0.95 H new ATOM 0 HA LYS A 8 -9.826 -6.198 -0.156 1.00 1.08 H new ATOM 0 HB2 LYS A 8 -12.249 -4.742 0.984 1.00 1.28 H new ATOM 0 HB3 LYS A 8 -12.281 -6.205 0.019 1.00 1.28 H new ATOM 0 HG2 LYS A 8 -10.966 -6.087 2.753 1.00 2.37 H new ATOM 0 HG3 LYS A 8 -12.665 -6.456 2.536 1.00 2.37 H new ATOM 0 HD2 LYS A 8 -12.095 -8.422 1.157 1.00 2.60 H new ATOM 0 HD3 LYS A 8 -10.390 -8.033 1.265 1.00 2.60 H new ATOM 0 HE2 LYS A 8 -11.010 -9.868 2.801 1.00 4.14 H new ATOM 0 HE3 LYS A 8 -10.376 -8.484 3.669 1.00 4.14 H new ATOM 0 HZ1 LYS A 8 -12.301 -9.397 4.763 1.00 5.21 H new ATOM 0 HZ2 LYS A 8 -12.637 -7.825 4.216 1.00 5.21 H new ATOM 0 HZ3 LYS A 8 -13.251 -9.167 3.375 1.00 5.21 H new ATOM 137 N ASP A 9 -11.080 -3.193 -0.867 1.00 1.11 N ATOM 138 CA ASP A 9 -11.377 -2.210 -1.930 1.00 1.28 C ATOM 139 C ASP A 9 -10.112 -1.774 -2.689 1.00 1.33 C ATOM 140 O ASP A 9 -10.098 -1.707 -3.918 1.00 1.65 O ATOM 141 CB ASP A 9 -12.077 -0.987 -1.312 1.00 1.36 C ATOM 142 CG ASP A 9 -12.901 -0.157 -2.308 1.00 2.23 C ATOM 143 OD1 ASP A 9 -12.962 1.088 -2.145 1.00 3.21 O ATOM 144 OD2 ASP A 9 -13.566 -0.745 -3.197 1.00 2.89 O ATOM 0 H ASP A 9 -11.322 -2.853 0.064 1.00 1.11 H new ATOM 0 HA ASP A 9 -12.035 -2.688 -2.656 1.00 1.28 H new ATOM 0 HB2 ASP A 9 -12.733 -1.326 -0.510 1.00 1.36 H new ATOM 0 HB3 ASP A 9 -11.324 -0.344 -0.857 1.00 1.36 H new ATOM 149 N ALA A 10 -9.019 -1.570 -1.951 1.00 1.11 N ATOM 150 CA ALA A 10 -7.703 -1.229 -2.493 1.00 1.21 C ATOM 151 C ALA A 10 -7.002 -2.378 -3.251 1.00 1.28 C ATOM 152 O ALA A 10 -5.959 -2.150 -3.870 1.00 1.44 O ATOM 153 CB ALA A 10 -6.839 -0.718 -1.333 1.00 1.10 C ATOM 0 H ALA A 10 -9.025 -1.639 -0.933 1.00 1.11 H new ATOM 0 HA ALA A 10 -7.844 -0.460 -3.253 1.00 1.21 H new ATOM 0 HB1 ALA A 10 -5.849 -0.455 -1.705 1.00 1.10 H new ATOM 0 HB2 ALA A 10 -7.306 0.162 -0.891 1.00 1.10 H new ATOM 0 HB3 ALA A 10 -6.747 -1.498 -0.577 1.00 1.10 H new ATOM 159 N GLY A 11 -7.534 -3.607 -3.203 1.00 1.26 N ATOM 160 CA GLY A 11 -6.936 -4.786 -3.840 1.00 1.41 C ATOM 161 C GLY A 11 -5.572 -5.172 -3.257 1.00 1.37 C ATOM 162 O GLY A 11 -4.694 -5.633 -3.990 1.00 1.53 O ATOM 0 H GLY A 11 -8.405 -3.812 -2.713 1.00 1.26 H new ATOM 0 HA2 GLY A 11 -7.618 -5.630 -3.737 1.00 1.41 H new ATOM 0 HA3 GLY A 11 -6.825 -4.595 -4.907 1.00 1.41 H new ATOM 166 N TYR A 12 -5.379 -4.929 -1.958 1.00 1.21 N ATOM 167 CA TYR A 12 -4.095 -5.064 -1.270 1.00 1.21 C ATOM 168 C TYR A 12 -3.634 -6.525 -1.152 1.00 1.37 C ATOM 169 O TYR A 12 -4.426 -7.459 -1.322 1.00 1.43 O ATOM 170 CB TYR A 12 -4.178 -4.371 0.098 1.00 1.32 C ATOM 171 CG TYR A 12 -2.840 -3.863 0.591 1.00 1.90 C ATOM 172 CD1 TYR A 12 -2.232 -2.791 -0.086 1.00 3.34 C ATOM 173 CD2 TYR A 12 -2.203 -4.447 1.704 1.00 2.14 C ATOM 174 CE1 TYR A 12 -0.996 -2.291 0.352 1.00 4.23 C ATOM 175 CE2 TYR A 12 -0.960 -3.948 2.143 1.00 2.79 C ATOM 176 CZ TYR A 12 -0.361 -2.859 1.473 1.00 3.69 C ATOM 177 OH TYR A 12 0.825 -2.357 1.904 1.00 4.63 O ATOM 0 H TYR A 12 -6.132 -4.625 -1.341 1.00 1.21 H new ATOM 0 HA TYR A 12 -3.331 -4.571 -1.871 1.00 1.21 H new ATOM 0 HB2 TYR A 12 -4.875 -3.536 0.033 1.00 1.32 H new ATOM 0 HB3 TYR A 12 -4.585 -5.070 0.828 1.00 1.32 H new ATOM 0 HD1 TYR A 12 -2.717 -2.351 -0.945 1.00 3.34 H new ATOM 0 HD2 TYR A 12 -2.666 -5.275 2.220 1.00 2.14 H new ATOM 0 HE1 TYR A 12 -0.531 -1.469 -0.172 1.00 4.23 H new ATOM 0 HE2 TYR A 12 -0.466 -4.398 2.991 1.00 2.79 H new ATOM 0 HH TYR A 12 1.276 -1.902 1.163 1.00 4.63 H new ATOM 187 N GLN A 13 -2.348 -6.746 -0.874 1.00 1.62 N ATOM 188 CA GLN A 13 -1.711 -8.066 -0.990 1.00 1.79 C ATOM 189 C GLN A 13 -0.601 -8.335 0.037 1.00 1.97 C ATOM 190 O GLN A 13 -0.159 -7.453 0.776 1.00 2.12 O ATOM 191 CB GLN A 13 -1.248 -8.292 -2.443 1.00 1.67 C ATOM 192 CG GLN A 13 -0.520 -7.113 -3.116 1.00 1.37 C ATOM 193 CD GLN A 13 -0.347 -7.305 -4.604 1.00 1.26 C ATOM 194 OE1 GLN A 13 -1.130 -7.961 -5.285 1.00 1.52 O ATOM 195 NE2 GLN A 13 0.702 -6.751 -5.152 1.00 1.12 N ATOM 0 H GLN A 13 -1.713 -6.012 -0.560 1.00 1.62 H new ATOM 0 HA GLN A 13 -2.470 -8.807 -0.739 1.00 1.79 H new ATOM 0 HB2 GLN A 13 -0.587 -9.158 -2.461 1.00 1.67 H new ATOM 0 HB3 GLN A 13 -2.121 -8.545 -3.045 1.00 1.67 H new ATOM 0 HG2 GLN A 13 -1.080 -6.195 -2.935 1.00 1.37 H new ATOM 0 HG3 GLN A 13 0.459 -6.985 -2.654 1.00 1.37 H new ATOM 0 HE21 GLN A 13 1.349 -6.207 -4.581 1.00 1.12 H new ATOM 0 HE22 GLN A 13 0.874 -6.862 -6.151 1.00 1.12 H new ATOM 204 N GLU A 14 -0.184 -9.598 0.100 1.00 2.12 N ATOM 205 CA GLU A 14 0.823 -10.143 1.020 1.00 2.33 C ATOM 206 C GLU A 14 2.275 -10.027 0.512 1.00 2.25 C ATOM 207 O GLU A 14 3.218 -10.232 1.281 1.00 2.47 O ATOM 208 CB GLU A 14 0.445 -11.591 1.377 1.00 2.62 C ATOM 209 CG GLU A 14 0.443 -12.567 0.190 1.00 2.60 C ATOM 210 CD GLU A 14 -0.926 -12.685 -0.493 1.00 2.93 C ATOM 211 OE1 GLU A 14 -1.318 -11.786 -1.272 1.00 3.90 O ATOM 212 OE2 GLU A 14 -1.662 -13.673 -0.242 1.00 3.53 O ATOM 0 H GLU A 14 -0.559 -10.313 -0.524 1.00 2.12 H new ATOM 0 HA GLU A 14 0.811 -9.528 1.920 1.00 2.33 H new ATOM 0 HB2 GLU A 14 1.142 -11.958 2.130 1.00 2.62 H new ATOM 0 HB3 GLU A 14 -0.546 -11.592 1.832 1.00 2.62 H new ATOM 0 HG2 GLU A 14 1.180 -12.239 -0.543 1.00 2.60 H new ATOM 0 HG3 GLU A 14 0.755 -13.552 0.537 1.00 2.60 H new ATOM 219 N SER A 15 2.456 -9.684 -0.766 1.00 2.04 N ATOM 220 CA SER A 15 3.760 -9.506 -1.428 1.00 2.14 C ATOM 221 C SER A 15 3.648 -8.547 -2.628 1.00 1.56 C ATOM 222 O SER A 15 2.553 -8.423 -3.185 1.00 1.26 O ATOM 223 CB SER A 15 4.352 -10.861 -1.852 1.00 2.68 C ATOM 224 OG SER A 15 3.383 -11.796 -2.297 1.00 2.82 O ATOM 0 H SER A 15 1.671 -9.515 -1.396 1.00 2.04 H new ATOM 0 HA SER A 15 4.442 -9.055 -0.707 1.00 2.14 H new ATOM 0 HB2 SER A 15 5.077 -10.696 -2.649 1.00 2.68 H new ATOM 0 HB3 SER A 15 4.896 -11.289 -1.010 1.00 2.68 H new ATOM 0 HG SER A 15 3.827 -12.632 -2.552 1.00 2.82 H new ATOM 230 N PRO A 16 4.737 -7.864 -3.037 1.00 1.69 N ATOM 231 CA PRO A 16 4.675 -6.687 -3.906 1.00 1.52 C ATOM 232 C PRO A 16 4.364 -7.024 -5.370 1.00 1.17 C ATOM 233 O PRO A 16 4.537 -8.159 -5.823 1.00 1.30 O ATOM 234 CB PRO A 16 6.028 -5.986 -3.738 1.00 2.13 C ATOM 235 CG PRO A 16 6.980 -7.141 -3.441 1.00 2.40 C ATOM 236 CD PRO A 16 6.115 -8.108 -2.631 1.00 2.30 C ATOM 0 HA PRO A 16 3.848 -6.038 -3.618 1.00 1.52 H new ATOM 0 HB2 PRO A 16 6.317 -5.446 -4.640 1.00 2.13 H new ATOM 0 HB3 PRO A 16 6.008 -5.260 -2.925 1.00 2.13 H new ATOM 0 HG2 PRO A 16 7.351 -7.603 -4.356 1.00 2.40 H new ATOM 0 HG3 PRO A 16 7.851 -6.810 -2.876 1.00 2.40 H new ATOM 0 HD2 PRO A 16 6.400 -9.142 -2.826 1.00 2.30 H new ATOM 0 HD3 PRO A 16 6.241 -7.939 -1.561 1.00 2.30 H new ATOM 244 N ASN A 17 3.937 -6.019 -6.137 1.00 1.01 N ATOM 245 CA ASN A 17 3.671 -6.127 -7.572 1.00 0.95 C ATOM 246 C ASN A 17 4.975 -5.908 -8.365 1.00 1.02 C ATOM 247 O ASN A 17 5.154 -4.908 -9.060 1.00 1.13 O ATOM 248 CB ASN A 17 2.505 -5.180 -7.918 1.00 1.00 C ATOM 249 CG ASN A 17 2.094 -5.180 -9.384 1.00 1.01 C ATOM 250 OD1 ASN A 17 2.690 -5.811 -10.248 1.00 1.30 O ATOM 251 ND2 ASN A 17 1.018 -4.509 -9.707 1.00 1.32 N ATOM 0 H ASN A 17 3.762 -5.084 -5.768 1.00 1.01 H new ATOM 0 HA ASN A 17 3.345 -7.126 -7.863 1.00 0.95 H new ATOM 0 HB2 ASN A 17 1.641 -5.455 -7.313 1.00 1.00 H new ATOM 0 HB3 ASN A 17 2.783 -4.165 -7.634 1.00 1.00 H new ATOM 0 HD21 ASN A 17 0.683 -4.515 -10.671 1.00 1.32 H new ATOM 0 HD22 ASN A 17 0.514 -3.980 -8.995 1.00 1.32 H new ATOM 258 N GLY A 18 5.923 -6.838 -8.212 1.00 1.22 N ATOM 259 CA GLY A 18 7.240 -6.788 -8.845 1.00 1.30 C ATOM 260 C GLY A 18 8.010 -5.523 -8.470 1.00 1.16 C ATOM 261 O GLY A 18 8.372 -5.328 -7.310 1.00 1.41 O ATOM 0 H GLY A 18 5.790 -7.665 -7.630 1.00 1.22 H new ATOM 0 HA2 GLY A 18 7.817 -7.664 -8.550 1.00 1.30 H new ATOM 0 HA3 GLY A 18 7.123 -6.833 -9.928 1.00 1.30 H new ATOM 265 N ALA A 19 8.234 -4.645 -9.447 1.00 1.19 N ATOM 266 CA ALA A 19 8.883 -3.350 -9.252 1.00 1.45 C ATOM 267 C ALA A 19 7.997 -2.295 -8.554 1.00 1.31 C ATOM 268 O ALA A 19 8.510 -1.239 -8.178 1.00 1.58 O ATOM 269 CB ALA A 19 9.385 -2.860 -10.616 1.00 2.00 C ATOM 0 H ALA A 19 7.964 -4.818 -10.415 1.00 1.19 H new ATOM 0 HA ALA A 19 9.716 -3.491 -8.563 1.00 1.45 H new ATOM 0 HB1 ALA A 19 9.874 -1.893 -10.498 1.00 2.00 H new ATOM 0 HB2 ALA A 19 10.096 -3.579 -11.022 1.00 2.00 H new ATOM 0 HB3 ALA A 19 8.542 -2.759 -11.299 1.00 2.00 H new ATOM 275 N LYS A 20 6.692 -2.547 -8.372 1.00 1.05 N ATOM 276 CA LYS A 20 5.743 -1.629 -7.722 1.00 0.99 C ATOM 277 C LYS A 20 5.422 -2.099 -6.295 1.00 0.87 C ATOM 278 O LYS A 20 5.020 -3.245 -6.078 1.00 0.97 O ATOM 279 CB LYS A 20 4.482 -1.435 -8.586 1.00 1.01 C ATOM 280 CG LYS A 20 4.748 -1.037 -10.052 1.00 1.25 C ATOM 281 CD LYS A 20 4.682 -2.225 -11.025 1.00 1.24 C ATOM 282 CE LYS A 20 4.936 -1.763 -12.465 1.00 1.52 C ATOM 283 NZ LYS A 20 4.577 -2.811 -13.449 1.00 2.19 N ATOM 0 H LYS A 20 6.256 -3.416 -8.680 1.00 1.05 H new ATOM 0 HA LYS A 20 6.210 -0.648 -7.632 1.00 0.99 H new ATOM 0 HB2 LYS A 20 3.908 -2.361 -8.576 1.00 1.01 H new ATOM 0 HB3 LYS A 20 3.859 -0.668 -8.125 1.00 1.01 H new ATOM 0 HG2 LYS A 20 4.018 -0.286 -10.356 1.00 1.25 H new ATOM 0 HG3 LYS A 20 5.732 -0.572 -10.123 1.00 1.25 H new ATOM 0 HD2 LYS A 20 5.422 -2.974 -10.743 1.00 1.24 H new ATOM 0 HD3 LYS A 20 3.704 -2.702 -10.958 1.00 1.24 H new ATOM 0 HE2 LYS A 20 4.356 -0.862 -12.665 1.00 1.52 H new ATOM 0 HE3 LYS A 20 5.987 -1.499 -12.582 1.00 1.52 H new ATOM 0 HZ1 LYS A 20 4.762 -2.462 -14.411 1.00 2.19 H new ATOM 0 HZ2 LYS A 20 5.148 -3.662 -13.273 1.00 2.19 H new ATOM 0 HZ3 LYS A 20 3.568 -3.045 -13.354 1.00 2.19 H new ATOM 297 N ARG A 21 5.630 -1.209 -5.318 1.00 0.78 N ATOM 298 CA ARG A 21 5.647 -1.486 -3.866 1.00 0.80 C ATOM 299 C ARG A 21 5.237 -0.247 -3.056 1.00 0.70 C ATOM 300 O ARG A 21 5.502 0.879 -3.484 1.00 0.98 O ATOM 301 CB ARG A 21 7.061 -2.013 -3.527 1.00 1.37 C ATOM 302 CG ARG A 21 7.515 -1.899 -2.064 1.00 0.93 C ATOM 303 CD ARG A 21 8.540 -2.988 -1.721 1.00 1.31 C ATOM 304 NE ARG A 21 9.013 -2.830 -0.339 1.00 1.53 N ATOM 305 CZ ARG A 21 9.983 -3.491 0.260 1.00 2.33 C ATOM 306 NH1 ARG A 21 10.619 -4.481 -0.289 1.00 3.16 N ATOM 307 NH2 ARG A 21 10.341 -3.141 1.451 1.00 2.59 N ATOM 0 H ARG A 21 5.800 -0.224 -5.523 1.00 0.78 H new ATOM 0 HA ARG A 21 4.911 -2.242 -3.593 1.00 0.80 H new ATOM 0 HB2 ARG A 21 7.110 -3.063 -3.816 1.00 1.37 H new ATOM 0 HB3 ARG A 21 7.780 -1.478 -4.148 1.00 1.37 H new ATOM 0 HG2 ARG A 21 7.952 -0.916 -1.890 1.00 0.93 H new ATOM 0 HG3 ARG A 21 6.652 -1.986 -1.404 1.00 0.93 H new ATOM 0 HD2 ARG A 21 8.090 -3.973 -1.848 1.00 1.31 H new ATOM 0 HD3 ARG A 21 9.383 -2.932 -2.409 1.00 1.31 H new ATOM 0 HE ARG A 21 8.534 -2.126 0.223 1.00 1.53 H new ATOM 0 HH11 ARG A 21 10.375 -4.783 -1.232 1.00 3.16 H new ATOM 0 HH12 ARG A 21 11.362 -4.956 0.223 1.00 3.16 H new ATOM 0 HH21 ARG A 21 9.874 -2.362 1.916 1.00 2.59 H new ATOM 0 HH22 ARG A 21 11.090 -3.644 1.927 1.00 2.59 H new ATOM 321 N CYS A 22 4.628 -0.442 -1.884 1.00 0.62 N ATOM 322 CA CYS A 22 4.244 0.626 -0.952 1.00 0.68 C ATOM 323 C CYS A 22 5.433 1.498 -0.511 1.00 0.87 C ATOM 324 O CYS A 22 5.361 2.716 -0.624 1.00 1.40 O ATOM 325 CB CYS A 22 3.518 -0.002 0.243 1.00 0.76 C ATOM 326 SG CYS A 22 1.819 -0.480 -0.170 1.00 0.63 S ATOM 0 H CYS A 22 4.381 -1.372 -1.546 1.00 0.62 H new ATOM 0 HA CYS A 22 3.572 1.310 -1.470 1.00 0.68 H new ATOM 0 HB2 CYS A 22 4.069 -0.879 0.582 1.00 0.76 H new ATOM 0 HB3 CYS A 22 3.504 0.706 1.072 1.00 0.76 H new ATOM 0 HG CYS A 22 1.028 -0.160 0.811 1.00 0.63 H new ATOM 331 N GLY A 23 6.557 0.905 -0.097 1.00 0.95 N ATOM 332 CA GLY A 23 7.742 1.635 0.382 1.00 1.09 C ATOM 333 C GLY A 23 8.362 2.649 -0.597 1.00 1.34 C ATOM 334 O GLY A 23 9.006 3.599 -0.149 1.00 1.80 O ATOM 0 H GLY A 23 6.674 -0.108 -0.084 1.00 0.95 H new ATOM 0 HA2 GLY A 23 7.471 2.164 1.296 1.00 1.09 H new ATOM 0 HA3 GLY A 23 8.507 0.906 0.650 1.00 1.09 H new ATOM 338 N THR A 24 8.114 2.515 -1.908 1.00 1.34 N ATOM 339 CA THR A 24 8.469 3.508 -2.947 1.00 1.64 C ATOM 340 C THR A 24 7.244 4.093 -3.669 1.00 1.37 C ATOM 341 O THR A 24 7.362 4.646 -4.765 1.00 1.64 O ATOM 342 CB THR A 24 9.516 2.972 -3.943 1.00 2.22 C ATOM 343 OG1 THR A 24 9.103 1.763 -4.549 1.00 3.17 O ATOM 344 CG2 THR A 24 10.861 2.708 -3.274 1.00 3.10 C ATOM 0 H THR A 24 7.648 1.692 -2.291 1.00 1.34 H new ATOM 0 HA THR A 24 8.932 4.336 -2.410 1.00 1.64 H new ATOM 0 HB THR A 24 9.619 3.753 -4.696 1.00 2.22 H new ATOM 0 HG1 THR A 24 9.793 1.458 -5.174 1.00 3.17 H new ATOM 0 HG21 THR A 24 11.568 2.332 -4.014 1.00 3.10 H new ATOM 0 HG22 THR A 24 11.243 3.635 -2.846 1.00 3.10 H new ATOM 0 HG23 THR A 24 10.735 1.968 -2.483 1.00 3.10 H new ATOM 352 N CYS A 25 6.061 4.023 -3.052 1.00 1.29 N ATOM 353 CA CYS A 25 4.833 4.664 -3.522 1.00 1.15 C ATOM 354 C CYS A 25 4.757 6.134 -3.090 1.00 1.59 C ATOM 355 O CYS A 25 5.249 6.513 -2.023 1.00 2.64 O ATOM 356 CB CYS A 25 3.638 3.873 -2.990 1.00 1.08 C ATOM 357 SG CYS A 25 2.116 4.559 -3.645 1.00 1.30 S ATOM 0 H CYS A 25 5.929 3.502 -2.185 1.00 1.29 H new ATOM 0 HA CYS A 25 4.824 4.661 -4.612 1.00 1.15 H new ATOM 0 HB2 CYS A 25 3.728 2.825 -3.275 1.00 1.08 H new ATOM 0 HB3 CYS A 25 3.624 3.907 -1.901 1.00 1.08 H new ATOM 0 HG CYS A 25 1.104 3.881 -3.191 1.00 1.30 H new ATOM 362 N ARG A 26 4.080 6.971 -3.883 1.00 1.25 N ATOM 363 CA ARG A 26 3.954 8.429 -3.659 1.00 1.61 C ATOM 364 C ARG A 26 2.803 8.794 -2.707 1.00 1.32 C ATOM 365 O ARG A 26 2.475 9.965 -2.533 1.00 1.68 O ATOM 366 CB ARG A 26 3.952 9.171 -5.012 1.00 2.41 C ATOM 367 CG ARG A 26 5.242 8.840 -5.788 1.00 4.23 C ATOM 368 CD ARG A 26 5.335 9.439 -7.193 1.00 5.27 C ATOM 369 NE ARG A 26 6.582 8.962 -7.814 1.00 7.16 N ATOM 370 CZ ARG A 26 7.307 9.529 -8.753 1.00 8.67 C ATOM 371 NH1 ARG A 26 6.920 10.560 -9.436 1.00 8.86 N ATOM 372 NH2 ARG A 26 8.485 9.072 -9.047 1.00 10.41 N ATOM 0 H ARG A 26 3.590 6.654 -4.720 1.00 1.25 H new ATOM 0 HA ARG A 26 4.833 8.781 -3.118 1.00 1.61 H new ATOM 0 HB2 ARG A 26 3.080 8.879 -5.596 1.00 2.41 H new ATOM 0 HB3 ARG A 26 3.881 10.246 -4.848 1.00 2.41 H new ATOM 0 HG2 ARG A 26 6.095 9.188 -5.206 1.00 4.23 H new ATOM 0 HG3 ARG A 26 5.330 7.756 -5.867 1.00 4.23 H new ATOM 0 HD2 ARG A 26 4.474 9.141 -7.791 1.00 5.27 H new ATOM 0 HD3 ARG A 26 5.327 10.528 -7.143 1.00 5.27 H new ATOM 0 HE ARG A 26 6.932 8.068 -7.468 1.00 7.16 H new ATOM 0 HH11 ARG A 26 6.006 10.977 -9.257 1.00 8.86 H new ATOM 0 HH12 ARG A 26 7.529 10.955 -10.153 1.00 8.86 H new ATOM 0 HH21 ARG A 26 8.858 8.264 -8.548 1.00 10.41 H new ATOM 0 HH22 ARG A 26 9.038 9.520 -9.777 1.00 10.41 H new ATOM 386 N GLN A 27 2.202 7.787 -2.069 1.00 1.18 N ATOM 387 CA GLN A 27 1.151 7.914 -1.050 1.00 1.63 C ATOM 388 C GLN A 27 1.589 7.426 0.352 1.00 1.28 C ATOM 389 O GLN A 27 0.906 7.708 1.341 1.00 1.62 O ATOM 390 CB GLN A 27 -0.101 7.190 -1.580 1.00 2.49 C ATOM 391 CG GLN A 27 -0.688 7.932 -2.802 1.00 3.25 C ATOM 392 CD GLN A 27 -2.204 7.827 -2.951 1.00 4.33 C ATOM 393 OE1 GLN A 27 -2.950 8.724 -2.572 1.00 4.49 O ATOM 394 NE2 GLN A 27 -2.740 6.790 -3.548 1.00 5.68 N ATOM 0 H GLN A 27 2.445 6.814 -2.256 1.00 1.18 H new ATOM 0 HA GLN A 27 0.927 8.969 -0.891 1.00 1.63 H new ATOM 0 HB2 GLN A 27 0.155 6.168 -1.858 1.00 2.49 H new ATOM 0 HB3 GLN A 27 -0.851 7.127 -0.792 1.00 2.49 H new ATOM 0 HG2 GLN A 27 -0.416 8.985 -2.734 1.00 3.25 H new ATOM 0 HG3 GLN A 27 -0.221 7.540 -3.705 1.00 3.25 H new ATOM 0 HE21 GLN A 27 -2.147 6.027 -3.875 1.00 5.68 H new ATOM 0 HE22 GLN A 27 -3.750 6.746 -3.685 1.00 5.68 H new ATOM 403 N PHE A 28 2.742 6.758 0.462 1.00 1.07 N ATOM 404 CA PHE A 28 3.250 6.129 1.689 1.00 0.87 C ATOM 405 C PHE A 28 3.814 7.124 2.726 1.00 1.10 C ATOM 406 O PHE A 28 4.210 8.246 2.390 1.00 2.89 O ATOM 407 CB PHE A 28 4.313 5.099 1.278 1.00 0.93 C ATOM 408 CG PHE A 28 4.788 4.177 2.386 1.00 0.86 C ATOM 409 CD1 PHE A 28 3.923 3.192 2.900 1.00 1.48 C ATOM 410 CD2 PHE A 28 6.095 4.291 2.900 1.00 1.77 C ATOM 411 CE1 PHE A 28 4.359 2.333 3.925 1.00 1.52 C ATOM 412 CE2 PHE A 28 6.529 3.426 3.922 1.00 1.78 C ATOM 413 CZ PHE A 28 5.662 2.447 4.435 1.00 0.95 C ATOM 0 H PHE A 28 3.372 6.635 -0.331 1.00 1.07 H new ATOM 0 HA PHE A 28 2.411 5.655 2.197 1.00 0.87 H new ATOM 0 HB2 PHE A 28 3.910 4.490 0.469 1.00 0.93 H new ATOM 0 HB3 PHE A 28 5.175 5.632 0.877 1.00 0.93 H new ATOM 0 HD1 PHE A 28 2.922 3.096 2.506 1.00 1.48 H new ATOM 0 HD2 PHE A 28 6.765 5.043 2.509 1.00 1.77 H new ATOM 0 HE1 PHE A 28 3.689 1.584 4.321 1.00 1.52 H new ATOM 0 HE2 PHE A 28 7.532 3.515 4.313 1.00 1.78 H new ATOM 0 HZ PHE A 28 5.997 1.784 5.219 1.00 0.95 H new ATOM 423 N ARG A 29 3.878 6.703 3.993 1.00 1.27 N ATOM 424 CA ARG A 29 4.532 7.388 5.124 1.00 1.31 C ATOM 425 C ARG A 29 5.117 6.330 6.082 1.00 1.37 C ATOM 426 O ARG A 29 4.341 5.595 6.697 1.00 1.69 O ATOM 427 CB ARG A 29 3.501 8.310 5.812 1.00 1.49 C ATOM 428 CG ARG A 29 3.835 8.830 7.228 1.00 2.83 C ATOM 429 CD ARG A 29 5.129 9.651 7.314 1.00 3.91 C ATOM 430 NE ARG A 29 5.137 10.530 8.502 1.00 5.29 N ATOM 431 CZ ARG A 29 5.973 10.530 9.527 1.00 6.99 C ATOM 432 NH1 ARG A 29 6.817 9.576 9.779 1.00 7.87 N ATOM 433 NH2 ARG A 29 5.975 11.507 10.379 1.00 8.09 N ATOM 0 H ARG A 29 3.450 5.822 4.279 1.00 1.27 H new ATOM 0 HA ARG A 29 5.358 8.013 4.785 1.00 1.31 H new ATOM 0 HB2 ARG A 29 3.340 9.174 5.167 1.00 1.49 H new ATOM 0 HB3 ARG A 29 2.554 7.773 5.867 1.00 1.49 H new ATOM 0 HG2 ARG A 29 3.006 9.443 7.581 1.00 2.83 H new ATOM 0 HG3 ARG A 29 3.913 7.979 7.905 1.00 2.83 H new ATOM 0 HD2 ARG A 29 5.986 8.978 7.353 1.00 3.91 H new ATOM 0 HD3 ARG A 29 5.238 10.255 6.413 1.00 3.91 H new ATOM 0 HE ARG A 29 4.398 11.232 8.536 1.00 5.29 H new ATOM 0 HH11 ARG A 29 6.863 8.761 9.167 1.00 7.87 H new ATOM 0 HH12 ARG A 29 7.434 9.641 10.589 1.00 7.87 H new ATOM 0 HH21 ARG A 29 5.327 12.286 10.263 1.00 8.09 H new ATOM 0 HH22 ARG A 29 6.624 11.496 11.166 1.00 8.09 H new ATOM 447 N PRO A 30 6.451 6.257 6.256 1.00 1.23 N ATOM 448 CA PRO A 30 7.066 5.412 7.276 1.00 1.22 C ATOM 449 C PRO A 30 6.577 5.775 8.694 1.00 1.20 C ATOM 450 O PRO A 30 6.338 6.958 8.954 1.00 1.29 O ATOM 451 CB PRO A 30 8.580 5.623 7.143 1.00 1.32 C ATOM 452 CG PRO A 30 8.762 6.111 5.708 1.00 1.36 C ATOM 453 CD PRO A 30 7.480 6.900 5.452 1.00 1.26 C ATOM 0 HA PRO A 30 6.793 4.367 7.129 1.00 1.22 H new ATOM 0 HB2 PRO A 30 8.945 6.356 7.863 1.00 1.32 H new ATOM 0 HB3 PRO A 30 9.129 4.699 7.323 1.00 1.32 H new ATOM 0 HG2 PRO A 30 9.649 6.736 5.603 1.00 1.36 H new ATOM 0 HG3 PRO A 30 8.872 5.281 5.010 1.00 1.36 H new ATOM 0 HD2 PRO A 30 7.601 7.946 5.735 1.00 1.26 H new ATOM 0 HD3 PRO A 30 7.216 6.885 4.395 1.00 1.26 H new ATOM 461 N PRO A 31 6.465 4.812 9.629 1.00 1.20 N ATOM 462 CA PRO A 31 6.791 3.396 9.455 1.00 1.19 C ATOM 463 C PRO A 31 5.718 2.593 8.705 1.00 1.08 C ATOM 464 O PRO A 31 6.082 1.686 7.958 1.00 1.00 O ATOM 465 CB PRO A 31 6.983 2.861 10.880 1.00 1.32 C ATOM 466 CG PRO A 31 6.062 3.741 11.725 1.00 1.35 C ATOM 467 CD PRO A 31 6.155 5.095 11.022 1.00 1.29 C ATOM 0 HA PRO A 31 7.679 3.289 8.831 1.00 1.19 H new ATOM 0 HB2 PRO A 31 6.709 1.809 10.953 1.00 1.32 H new ATOM 0 HB3 PRO A 31 8.021 2.943 11.202 1.00 1.32 H new ATOM 0 HG2 PRO A 31 5.040 3.361 11.740 1.00 1.35 H new ATOM 0 HG3 PRO A 31 6.395 3.799 12.761 1.00 1.35 H new ATOM 0 HD2 PRO A 31 5.217 5.643 11.108 1.00 1.29 H new ATOM 0 HD3 PRO A 31 6.929 5.715 11.474 1.00 1.29 H new ATOM 475 N SER A 32 4.425 2.890 8.894 1.00 1.22 N ATOM 476 CA SER A 32 3.325 1.999 8.487 1.00 1.32 C ATOM 477 C SER A 32 2.017 2.734 8.142 1.00 1.31 C ATOM 478 O SER A 32 0.938 2.307 8.562 1.00 1.46 O ATOM 479 CB SER A 32 3.108 0.918 9.565 1.00 1.59 C ATOM 480 OG SER A 32 2.760 1.469 10.829 1.00 1.87 O ATOM 0 H SER A 32 4.110 3.755 9.334 1.00 1.22 H new ATOM 0 HA SER A 32 3.628 1.525 7.553 1.00 1.32 H new ATOM 0 HB2 SER A 32 2.320 0.238 9.240 1.00 1.59 H new ATOM 0 HB3 SER A 32 4.017 0.326 9.669 1.00 1.59 H new ATOM 0 HG SER A 32 2.632 0.745 11.477 1.00 1.87 H new ATOM 486 N SER A 33 2.090 3.834 7.381 1.00 1.30 N ATOM 487 CA SER A 33 0.933 4.648 6.959 1.00 1.31 C ATOM 488 C SER A 33 0.837 4.847 5.435 1.00 1.40 C ATOM 489 O SER A 33 1.847 4.867 4.735 1.00 2.66 O ATOM 490 CB SER A 33 0.992 6.011 7.656 1.00 1.41 C ATOM 491 OG SER A 33 0.762 5.887 9.050 1.00 1.60 O ATOM 0 H SER A 33 2.977 4.195 7.030 1.00 1.30 H new ATOM 0 HA SER A 33 0.039 4.098 7.252 1.00 1.31 H new ATOM 0 HB2 SER A 33 1.967 6.467 7.485 1.00 1.41 H new ATOM 0 HB3 SER A 33 0.248 6.677 7.220 1.00 1.41 H new ATOM 0 HG SER A 33 0.807 6.772 9.469 1.00 1.60 H new ATOM 497 N CYS A 34 -0.383 5.034 4.914 1.00 0.70 N ATOM 498 CA CYS A 34 -0.684 5.357 3.509 1.00 0.56 C ATOM 499 C CYS A 34 -1.849 6.352 3.418 1.00 0.68 C ATOM 500 O CYS A 34 -2.825 6.255 4.164 1.00 0.95 O ATOM 501 CB CYS A 34 -1.005 4.076 2.729 1.00 0.61 C ATOM 502 SG CYS A 34 -1.712 4.474 1.116 1.00 0.64 S ATOM 0 H CYS A 34 -1.226 4.961 5.484 1.00 0.70 H new ATOM 0 HA CYS A 34 0.195 5.824 3.065 1.00 0.56 H new ATOM 0 HB2 CYS A 34 -0.098 3.486 2.599 1.00 0.61 H new ATOM 0 HB3 CYS A 34 -1.705 3.463 3.298 1.00 0.61 H new ATOM 0 HG CYS A 34 -1.855 3.383 0.424 1.00 0.64 H new ATOM 507 N ILE A 35 -1.770 7.312 2.493 1.00 0.84 N ATOM 508 CA ILE A 35 -2.738 8.414 2.379 1.00 1.15 C ATOM 509 C ILE A 35 -3.997 8.065 1.559 1.00 1.15 C ATOM 510 O ILE A 35 -4.834 8.943 1.336 1.00 1.60 O ATOM 511 CB ILE A 35 -2.002 9.717 1.965 1.00 1.55 C ATOM 512 CG1 ILE A 35 -2.625 11.021 2.503 1.00 2.52 C ATOM 513 CG2 ILE A 35 -1.854 9.847 0.446 1.00 2.92 C ATOM 514 CD1 ILE A 35 -2.590 11.132 4.030 1.00 3.88 C ATOM 0 H ILE A 35 -1.027 7.350 1.795 1.00 0.84 H new ATOM 0 HA ILE A 35 -3.169 8.600 3.363 1.00 1.15 H new ATOM 0 HB ILE A 35 -1.025 9.603 2.435 1.00 1.55 H new ATOM 0 HG12 ILE A 35 -2.096 11.871 2.073 1.00 2.52 H new ATOM 0 HG13 ILE A 35 -3.660 11.086 2.166 1.00 2.52 H new ATOM 0 HG21 ILE A 35 -1.333 10.775 0.209 1.00 2.92 H new ATOM 0 HG22 ILE A 35 -1.283 9.002 0.062 1.00 2.92 H new ATOM 0 HG23 ILE A 35 -2.841 9.857 -0.016 1.00 2.92 H new ATOM 0 HD11 ILE A 35 -3.045 12.074 4.337 1.00 3.88 H new ATOM 0 HD12 ILE A 35 -3.144 10.302 4.468 1.00 3.88 H new ATOM 0 HD13 ILE A 35 -1.556 11.099 4.374 1.00 3.88 H new ATOM 526 N THR A 36 -4.184 6.802 1.137 1.00 0.88 N ATOM 527 CA THR A 36 -5.418 6.342 0.452 1.00 1.17 C ATOM 528 C THR A 36 -6.119 5.150 1.121 1.00 1.08 C ATOM 529 O THR A 36 -7.352 5.152 1.226 1.00 1.41 O ATOM 530 CB THR A 36 -5.155 6.092 -1.044 1.00 1.59 C ATOM 531 OG1 THR A 36 -6.364 6.087 -1.766 1.00 2.82 O ATOM 532 CG2 THR A 36 -4.415 4.799 -1.379 1.00 1.86 C ATOM 0 H THR A 36 -3.487 6.067 1.258 1.00 0.88 H new ATOM 0 HA THR A 36 -6.130 7.162 0.550 1.00 1.17 H new ATOM 0 HB THR A 36 -4.502 6.916 -1.331 1.00 1.59 H new ATOM 0 HG1 THR A 36 -6.178 5.928 -2.715 1.00 2.82 H new ATOM 0 HG21 THR A 36 -4.283 4.724 -2.458 1.00 1.86 H new ATOM 0 HG22 THR A 36 -3.439 4.802 -0.894 1.00 1.86 H new ATOM 0 HG23 THR A 36 -4.994 3.946 -1.024 1.00 1.86 H new ATOM 540 N VAL A 37 -5.371 4.165 1.635 1.00 0.81 N ATOM 541 CA VAL A 37 -5.912 2.926 2.235 1.00 0.79 C ATOM 542 C VAL A 37 -5.855 2.954 3.771 1.00 0.79 C ATOM 543 O VAL A 37 -5.050 3.671 4.360 1.00 0.78 O ATOM 544 CB VAL A 37 -5.225 1.688 1.615 1.00 0.84 C ATOM 545 CG1 VAL A 37 -3.750 1.572 1.997 1.00 2.02 C ATOM 546 CG2 VAL A 37 -5.904 0.362 1.967 1.00 1.91 C ATOM 0 H VAL A 37 -4.352 4.202 1.648 1.00 0.81 H new ATOM 0 HA VAL A 37 -6.973 2.857 1.994 1.00 0.79 H new ATOM 0 HB VAL A 37 -5.319 1.860 0.543 1.00 0.84 H new ATOM 0 HG11 VAL A 37 -3.322 0.684 1.532 1.00 2.02 H new ATOM 0 HG12 VAL A 37 -3.214 2.456 1.652 1.00 2.02 H new ATOM 0 HG13 VAL A 37 -3.660 1.493 3.080 1.00 2.02 H new ATOM 0 HG21 VAL A 37 -5.365 -0.459 1.496 1.00 1.91 H new ATOM 0 HG22 VAL A 37 -5.899 0.226 3.049 1.00 1.91 H new ATOM 0 HG23 VAL A 37 -6.933 0.374 1.608 1.00 1.91 H new ATOM 556 N GLU A 38 -6.741 2.205 4.428 1.00 0.88 N ATOM 557 CA GLU A 38 -6.758 2.016 5.883 1.00 0.96 C ATOM 558 C GLU A 38 -5.460 1.409 6.442 1.00 0.80 C ATOM 559 O GLU A 38 -4.701 0.747 5.737 1.00 0.93 O ATOM 560 CB GLU A 38 -7.963 1.153 6.296 1.00 1.27 C ATOM 561 CG GLU A 38 -9.281 1.938 6.333 1.00 2.74 C ATOM 562 CD GLU A 38 -9.377 2.980 7.463 1.00 4.02 C ATOM 563 OE1 GLU A 38 -8.417 3.183 8.249 1.00 4.60 O ATOM 564 OE2 GLU A 38 -10.454 3.612 7.580 1.00 5.13 O ATOM 0 H GLU A 38 -7.488 1.698 3.952 1.00 0.88 H new ATOM 0 HA GLU A 38 -6.845 3.012 6.317 1.00 0.96 H new ATOM 0 HB2 GLU A 38 -8.062 0.321 5.599 1.00 1.27 H new ATOM 0 HB3 GLU A 38 -7.775 0.724 7.280 1.00 1.27 H new ATOM 0 HG2 GLU A 38 -9.413 2.445 5.377 1.00 2.74 H new ATOM 0 HG3 GLU A 38 -10.106 1.233 6.436 1.00 2.74 H new ATOM 571 N SER A 39 -5.210 1.619 7.736 1.00 0.79 N ATOM 572 CA SER A 39 -3.893 1.415 8.354 1.00 0.94 C ATOM 573 C SER A 39 -3.953 0.673 9.707 1.00 1.23 C ATOM 574 O SER A 39 -5.035 0.592 10.304 1.00 1.54 O ATOM 575 CB SER A 39 -3.217 2.784 8.476 1.00 1.45 C ATOM 576 OG SER A 39 -3.884 3.615 9.408 1.00 2.16 O ATOM 0 H SER A 39 -5.922 1.939 8.393 1.00 0.79 H new ATOM 0 HA SER A 39 -3.304 0.756 7.716 1.00 0.94 H new ATOM 0 HB2 SER A 39 -2.180 2.652 8.783 1.00 1.45 H new ATOM 0 HB3 SER A 39 -3.201 3.270 7.501 1.00 1.45 H new ATOM 0 HG SER A 39 -3.426 4.479 9.462 1.00 2.16 H new ATOM 582 N PRO A 40 -2.833 0.127 10.233 1.00 1.33 N ATOM 583 CA PRO A 40 -1.470 0.118 9.675 1.00 1.19 C ATOM 584 C PRO A 40 -1.346 -0.581 8.314 1.00 1.01 C ATOM 585 O PRO A 40 -2.133 -1.474 7.991 1.00 1.20 O ATOM 586 CB PRO A 40 -0.585 -0.563 10.724 1.00 1.53 C ATOM 587 CG PRO A 40 -1.351 -0.336 12.024 1.00 1.77 C ATOM 588 CD PRO A 40 -2.801 -0.443 11.571 1.00 1.73 C ATOM 0 HA PRO A 40 -1.163 1.144 9.472 1.00 1.19 H new ATOM 0 HB2 PRO A 40 -0.454 -1.624 10.513 1.00 1.53 H new ATOM 0 HB3 PRO A 40 0.410 -0.120 10.760 1.00 1.53 H new ATOM 0 HG2 PRO A 40 -1.104 -1.084 12.777 1.00 1.77 H new ATOM 0 HG3 PRO A 40 -1.132 0.639 12.460 1.00 1.77 H new ATOM 0 HD2 PRO A 40 -3.134 -1.481 11.564 1.00 1.73 H new ATOM 0 HD3 PRO A 40 -3.464 0.100 12.245 1.00 1.73 H new ATOM 596 N ILE A 41 -0.360 -0.163 7.519 1.00 0.92 N ATOM 597 CA ILE A 41 -0.096 -0.659 6.158 1.00 1.01 C ATOM 598 C ILE A 41 1.353 -1.163 6.030 1.00 1.10 C ATOM 599 O ILE A 41 2.209 -0.808 6.845 1.00 1.08 O ATOM 600 CB ILE A 41 -0.480 0.446 5.139 1.00 1.07 C ATOM 601 CG1 ILE A 41 -0.879 -0.051 3.741 1.00 1.75 C ATOM 602 CG2 ILE A 41 0.661 1.452 4.953 1.00 1.45 C ATOM 603 CD1 ILE A 41 -2.067 -1.016 3.733 1.00 2.54 C ATOM 0 H ILE A 41 0.303 0.555 7.811 1.00 0.92 H new ATOM 0 HA ILE A 41 -0.715 -1.528 5.936 1.00 1.01 H new ATOM 0 HB ILE A 41 -1.361 0.902 5.590 1.00 1.07 H new ATOM 0 HG12 ILE A 41 -1.120 0.810 3.117 1.00 1.75 H new ATOM 0 HG13 ILE A 41 -0.021 -0.545 3.285 1.00 1.75 H new ATOM 0 HG21 ILE A 41 0.361 2.213 4.233 1.00 1.45 H new ATOM 0 HG22 ILE A 41 0.888 1.925 5.908 1.00 1.45 H new ATOM 0 HG23 ILE A 41 1.547 0.934 4.585 1.00 1.45 H new ATOM 0 HD11 ILE A 41 -2.283 -1.318 2.708 1.00 2.54 H new ATOM 0 HD12 ILE A 41 -1.824 -1.897 4.328 1.00 2.54 H new ATOM 0 HD13 ILE A 41 -2.941 -0.521 4.157 1.00 2.54 H new ATOM 615 N SER A 42 1.642 -2.002 5.032 1.00 1.35 N ATOM 616 CA SER A 42 2.969 -2.607 4.845 1.00 1.39 C ATOM 617 C SER A 42 3.962 -1.663 4.157 1.00 1.03 C ATOM 618 O SER A 42 3.581 -0.831 3.337 1.00 1.37 O ATOM 619 CB SER A 42 2.847 -3.900 4.036 1.00 2.07 C ATOM 620 OG SER A 42 4.066 -4.612 4.058 1.00 2.74 O ATOM 0 H SER A 42 0.961 -2.284 4.327 1.00 1.35 H new ATOM 0 HA SER A 42 3.360 -2.820 5.840 1.00 1.39 H new ATOM 0 HB2 SER A 42 2.049 -4.519 4.447 1.00 2.07 H new ATOM 0 HB3 SER A 42 2.573 -3.668 3.007 1.00 2.07 H new ATOM 0 HG SER A 42 3.901 -5.551 3.830 1.00 2.74 H new ATOM 626 N GLU A 43 5.260 -1.874 4.385 1.00 0.83 N ATOM 627 CA GLU A 43 6.330 -1.350 3.525 1.00 0.85 C ATOM 628 C GLU A 43 6.330 -2.000 2.120 1.00 0.77 C ATOM 629 O GLU A 43 7.064 -1.566 1.231 1.00 0.98 O ATOM 630 CB GLU A 43 7.680 -1.553 4.248 1.00 1.24 C ATOM 631 CG GLU A 43 8.108 -3.025 4.365 1.00 1.39 C ATOM 632 CD GLU A 43 9.458 -3.216 5.083 1.00 2.12 C ATOM 633 OE1 GLU A 43 9.652 -2.731 6.225 1.00 2.98 O ATOM 634 OE2 GLU A 43 10.344 -3.927 4.543 1.00 2.91 O ATOM 0 H GLU A 43 5.604 -2.417 5.177 1.00 0.83 H new ATOM 0 HA GLU A 43 6.159 -0.287 3.354 1.00 0.85 H new ATOM 0 HB2 GLU A 43 8.454 -1.001 3.714 1.00 1.24 H new ATOM 0 HB3 GLU A 43 7.614 -1.123 5.248 1.00 1.24 H new ATOM 0 HG2 GLU A 43 7.338 -3.578 4.903 1.00 1.39 H new ATOM 0 HG3 GLU A 43 8.172 -3.457 3.366 1.00 1.39 H new ATOM 641 N ASN A 44 5.535 -3.059 1.917 1.00 0.86 N ATOM 642 CA ASN A 44 5.667 -4.040 0.840 1.00 0.96 C ATOM 643 C ASN A 44 4.499 -3.962 -0.174 1.00 1.45 C ATOM 644 O ASN A 44 4.573 -3.174 -1.113 1.00 2.88 O ATOM 645 CB ASN A 44 5.902 -5.396 1.536 1.00 1.07 C ATOM 646 CG ASN A 44 6.639 -6.417 0.729 1.00 2.08 C ATOM 647 OD1 ASN A 44 7.370 -6.143 -0.212 1.00 3.82 O ATOM 648 ND2 ASN A 44 6.456 -7.648 1.118 1.00 2.35 N ATOM 0 H ASN A 44 4.746 -3.261 2.531 1.00 0.86 H new ATOM 0 HA ASN A 44 6.517 -3.846 0.186 1.00 0.96 H new ATOM 0 HB2 ASN A 44 6.455 -5.220 2.458 1.00 1.07 H new ATOM 0 HB3 ASN A 44 4.935 -5.811 1.819 1.00 1.07 H new ATOM 0 HD21 ASN A 44 6.929 -8.411 0.634 1.00 2.35 H new ATOM 0 HD22 ASN A 44 5.840 -7.848 1.906 1.00 2.35 H new ATOM 655 N GLY A 45 3.399 -4.700 0.026 1.00 1.09 N ATOM 656 CA GLY A 45 2.066 -4.383 -0.520 1.00 1.22 C ATOM 657 C GLY A 45 1.916 -4.060 -2.014 1.00 1.30 C ATOM 658 O GLY A 45 1.861 -4.971 -2.841 1.00 1.98 O ATOM 0 H GLY A 45 3.408 -5.554 0.584 1.00 1.09 H new ATOM 0 HA2 GLY A 45 1.415 -5.229 -0.302 1.00 1.22 H new ATOM 0 HA3 GLY A 45 1.679 -3.531 0.039 1.00 1.22 H new ATOM 662 N TRP A 46 1.790 -2.762 -2.331 1.00 0.99 N ATOM 663 CA TRP A 46 1.145 -2.191 -3.530 1.00 0.87 C ATOM 664 C TRP A 46 -0.388 -2.355 -3.572 1.00 0.82 C ATOM 665 O TRP A 46 -0.944 -3.372 -3.148 1.00 1.00 O ATOM 666 CB TRP A 46 1.838 -2.626 -4.832 1.00 1.11 C ATOM 667 CG TRP A 46 1.246 -2.094 -6.102 1.00 1.03 C ATOM 668 CD1 TRP A 46 1.613 -0.961 -6.741 1.00 1.25 C ATOM 669 CD2 TRP A 46 0.161 -2.663 -6.898 1.00 0.91 C ATOM 670 NE1 TRP A 46 0.880 -0.828 -7.906 1.00 1.24 N ATOM 671 CE2 TRP A 46 -0.041 -1.841 -8.045 1.00 1.02 C ATOM 672 CE3 TRP A 46 -0.680 -3.789 -6.760 1.00 0.95 C ATOM 673 CZ2 TRP A 46 -1.014 -2.129 -9.014 1.00 1.07 C ATOM 674 CZ3 TRP A 46 -1.667 -4.083 -7.721 1.00 1.09 C ATOM 675 CH2 TRP A 46 -1.832 -3.258 -8.848 1.00 1.10 C ATOM 0 H TRP A 46 2.159 -2.034 -1.719 1.00 0.99 H new ATOM 0 HA TRP A 46 1.293 -1.114 -3.444 1.00 0.87 H new ATOM 0 HB2 TRP A 46 2.882 -2.318 -4.785 1.00 1.11 H new ATOM 0 HB3 TRP A 46 1.829 -3.715 -4.879 1.00 1.11 H new ATOM 0 HD1 TRP A 46 2.364 -0.266 -6.395 1.00 1.25 H new ATOM 0 HE1 TRP A 46 1.006 -0.072 -8.579 1.00 1.24 H new ATOM 0 HE3 TRP A 46 -0.564 -4.436 -5.903 1.00 0.95 H new ATOM 0 HZ2 TRP A 46 -1.132 -1.490 -9.877 1.00 1.07 H new ATOM 0 HZ3 TRP A 46 -2.301 -4.948 -7.592 1.00 1.09 H new ATOM 0 HH2 TRP A 46 -2.586 -3.492 -9.584 1.00 1.10 H new ATOM 686 N CYS A 47 -1.077 -1.342 -4.117 1.00 0.76 N ATOM 687 CA CYS A 47 -2.535 -1.289 -4.281 1.00 0.70 C ATOM 688 C CYS A 47 -2.982 -1.035 -5.732 1.00 0.74 C ATOM 689 O CYS A 47 -2.284 -0.402 -6.531 1.00 1.11 O ATOM 690 CB CYS A 47 -3.089 -0.194 -3.362 1.00 0.72 C ATOM 691 SG CYS A 47 -2.628 1.459 -3.920 1.00 0.70 S ATOM 0 H CYS A 47 -0.614 -0.504 -4.469 1.00 0.76 H new ATOM 0 HA CYS A 47 -2.931 -2.268 -4.012 1.00 0.70 H new ATOM 0 HB2 CYS A 47 -4.175 -0.272 -3.320 1.00 0.72 H new ATOM 0 HB3 CYS A 47 -2.719 -0.350 -2.349 1.00 0.72 H new ATOM 0 HG CYS A 47 -2.258 1.409 -5.165 1.00 0.70 H new ATOM 696 N ARG A 48 -4.225 -1.427 -6.036 1.00 1.01 N ATOM 697 CA ARG A 48 -4.911 -1.194 -7.321 1.00 1.28 C ATOM 698 C ARG A 48 -5.432 0.247 -7.504 1.00 1.71 C ATOM 699 O ARG A 48 -6.120 0.518 -8.491 1.00 2.12 O ATOM 700 CB ARG A 48 -6.052 -2.221 -7.479 1.00 1.61 C ATOM 701 CG ARG A 48 -5.574 -3.682 -7.525 1.00 1.79 C ATOM 702 CD ARG A 48 -6.760 -4.618 -7.804 1.00 2.60 C ATOM 703 NE ARG A 48 -6.321 -6.000 -8.069 1.00 3.57 N ATOM 704 CZ ARG A 48 -7.099 -7.040 -8.303 1.00 4.30 C ATOM 705 NH1 ARG A 48 -8.397 -6.985 -8.218 1.00 4.46 N ATOM 706 NH2 ARG A 48 -6.565 -8.175 -8.640 1.00 5.40 N ATOM 0 H ARG A 48 -4.807 -1.936 -5.370 1.00 1.01 H new ATOM 0 HA ARG A 48 -4.170 -1.328 -8.109 1.00 1.28 H new ATOM 0 HB2 ARG A 48 -6.751 -2.104 -6.651 1.00 1.61 H new ATOM 0 HB3 ARG A 48 -6.602 -2.000 -8.394 1.00 1.61 H new ATOM 0 HG2 ARG A 48 -4.817 -3.801 -8.300 1.00 1.79 H new ATOM 0 HG3 ARG A 48 -5.105 -3.949 -6.578 1.00 1.79 H new ATOM 0 HD2 ARG A 48 -7.437 -4.610 -6.950 1.00 2.60 H new ATOM 0 HD3 ARG A 48 -7.322 -4.246 -8.660 1.00 2.60 H new ATOM 0 HE ARG A 48 -5.315 -6.169 -8.072 1.00 3.57 H new ATOM 0 HH11 ARG A 48 -8.855 -6.110 -7.961 1.00 4.46 H new ATOM 0 HH12 ARG A 48 -8.956 -7.816 -8.409 1.00 4.46 H new ATOM 0 HH21 ARG A 48 -5.552 -8.257 -8.722 1.00 5.40 H new ATOM 0 HH22 ARG A 48 -7.159 -8.984 -8.823 1.00 5.40 H new ATOM 720 N LEU A 49 -5.149 1.153 -6.561 1.00 1.85 N ATOM 721 CA LEU A 49 -5.601 2.555 -6.538 1.00 2.48 C ATOM 722 C LEU A 49 -4.568 3.496 -7.188 1.00 2.24 C ATOM 723 O LEU A 49 -3.423 3.088 -7.412 1.00 2.53 O ATOM 724 CB LEU A 49 -5.898 2.965 -5.079 1.00 3.54 C ATOM 725 CG LEU A 49 -6.928 2.081 -4.349 1.00 5.35 C ATOM 726 CD1 LEU A 49 -7.080 2.550 -2.904 1.00 6.11 C ATOM 727 CD2 LEU A 49 -8.309 2.107 -5.004 1.00 6.79 C ATOM 0 H LEU A 49 -4.571 0.921 -5.753 1.00 1.85 H new ATOM 0 HA LEU A 49 -6.513 2.643 -7.128 1.00 2.48 H new ATOM 0 HB2 LEU A 49 -4.965 2.949 -4.516 1.00 3.54 H new ATOM 0 HB3 LEU A 49 -6.256 3.994 -5.073 1.00 3.54 H new ATOM 0 HG LEU A 49 -6.548 1.061 -4.399 1.00 5.35 H new ATOM 0 HD11 LEU A 49 -7.809 1.922 -2.392 1.00 6.11 H new ATOM 0 HD12 LEU A 49 -6.119 2.478 -2.395 1.00 6.11 H new ATOM 0 HD13 LEU A 49 -7.421 3.585 -2.891 1.00 6.11 H new ATOM 0 HD21 LEU A 49 -8.989 1.465 -4.444 1.00 6.79 H new ATOM 0 HD22 LEU A 49 -8.692 3.128 -5.006 1.00 6.79 H new ATOM 0 HD23 LEU A 49 -8.232 1.747 -6.030 1.00 6.79 H new