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 42 SER OG : rot -157:sc= 1.23 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.84 K(o=3.1,f=-7.2!) USER MOD Set 2.1: A 34 CYS SG : rot 150:sc= 2.89 USER MOD Set 2.2: A 36 THR OG1 : rot -17:sc= 1.36 USER MOD Set 3.1: A 12 TYR OH : rot -7:sc= 0.0508 USER MOD Set 3.2: A 22 CYS SG : rot -140:sc= -0.774 USER MOD Single : A 4 LYS NZ :NH3+ -163:sc= 1.25 (180deg=0.82) USER MOD Single : A 6 SER OG : rot -93:sc= 1.22 USER MOD Single : A 7 HIS : no HD1:sc= 0.576 K(o=0.58,f=-3.2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= 0.0505 X(o=0.05,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.164 K(o=-0.16,f=-3.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 15:sc= 0.0954 USER MOD Single : A 25 CYS SG : rot 180:sc= -1.86! USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.27) 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 39 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -1.43 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -11.040 6.559 3.732 1.00 2.91 N ATOM 56 CA LYS A 4 -10.008 5.602 3.316 1.00 1.88 C ATOM 57 C LYS A 4 -10.604 4.244 2.955 1.00 1.62 C ATOM 58 O LYS A 4 -11.600 3.796 3.525 1.00 1.91 O ATOM 59 CB LYS A 4 -8.951 5.443 4.414 1.00 1.22 C ATOM 60 CG LYS A 4 -8.291 6.791 4.710 1.00 1.42 C ATOM 61 CD LYS A 4 -7.173 6.692 5.754 1.00 1.84 C ATOM 62 CE LYS A 4 -5.955 5.951 5.205 1.00 2.97 C ATOM 63 NZ LYS A 4 -4.929 5.747 6.247 1.00 4.42 N ATOM 0 HA LYS A 4 -9.534 6.003 2.420 1.00 1.88 H new ATOM 0 HB2 LYS A 4 -9.413 5.049 5.319 1.00 1.22 H new ATOM 0 HB3 LYS A 4 -8.197 4.721 4.101 1.00 1.22 H new ATOM 0 HG2 LYS A 4 -7.883 7.201 3.786 1.00 1.42 H new ATOM 0 HG3 LYS A 4 -9.049 7.491 5.062 1.00 1.42 H new ATOM 0 HD2 LYS A 4 -6.879 7.693 6.069 1.00 1.84 H new ATOM 0 HD3 LYS A 4 -7.545 6.176 6.639 1.00 1.84 H new ATOM 0 HE2 LYS A 4 -6.265 4.986 4.805 1.00 2.97 H new ATOM 0 HE3 LYS A 4 -5.527 6.516 4.377 1.00 2.97 H new ATOM 0 HZ1 LYS A 4 -4.021 5.512 5.798 1.00 4.42 H new ATOM 0 HZ2 LYS A 4 -4.824 6.618 6.806 1.00 4.42 H new ATOM 0 HZ3 LYS A 4 -5.219 4.968 6.872 1.00 4.42 H new ATOM 77 N ALA A 5 -9.956 3.583 2.012 1.00 1.29 N ATOM 78 CA ALA A 5 -10.349 2.271 1.517 1.00 1.11 C ATOM 79 C ALA A 5 -9.908 1.150 2.474 1.00 0.80 C ATOM 80 O ALA A 5 -8.761 1.120 2.925 1.00 0.73 O ATOM 81 CB ALA A 5 -9.778 2.087 0.105 1.00 1.28 C ATOM 0 H ALA A 5 -9.121 3.951 1.557 1.00 1.29 H new ATOM 0 HA ALA A 5 -11.436 2.210 1.468 1.00 1.11 H new ATOM 0 HB1 ALA A 5 -10.065 1.108 -0.279 1.00 1.28 H new ATOM 0 HB2 ALA A 5 -10.172 2.863 -0.551 1.00 1.28 H new ATOM 0 HB3 ALA A 5 -8.691 2.159 0.140 1.00 1.28 H new ATOM 87 N SER A 6 -10.799 0.192 2.742 1.00 0.83 N ATOM 88 CA SER A 6 -10.417 -1.066 3.396 1.00 0.83 C ATOM 89 C SER A 6 -9.473 -1.898 2.516 1.00 0.71 C ATOM 90 O SER A 6 -9.381 -1.690 1.301 1.00 0.71 O ATOM 91 CB SER A 6 -11.652 -1.870 3.818 1.00 1.08 C ATOM 92 OG SER A 6 -12.253 -2.572 2.739 1.00 1.14 O ATOM 0 H SER A 6 -11.791 0.262 2.517 1.00 0.83 H new ATOM 0 HA SER A 6 -9.867 -0.810 4.302 1.00 0.83 H new ATOM 0 HB2 SER A 6 -11.368 -2.581 4.594 1.00 1.08 H new ATOM 0 HB3 SER A 6 -12.385 -1.194 4.258 1.00 1.08 H new ATOM 0 HG SER A 6 -12.960 -2.021 2.343 1.00 1.14 H new ATOM 98 N HIS A 7 -8.773 -2.872 3.102 1.00 0.76 N ATOM 99 CA HIS A 7 -7.800 -3.707 2.369 1.00 0.77 C ATOM 100 C HIS A 7 -8.456 -4.528 1.242 1.00 0.85 C ATOM 101 O HIS A 7 -7.810 -4.827 0.231 1.00 0.97 O ATOM 102 CB HIS A 7 -7.031 -4.595 3.361 1.00 0.99 C ATOM 103 CG HIS A 7 -6.064 -3.864 4.268 1.00 1.62 C ATOM 104 ND1 HIS A 7 -5.031 -4.477 4.981 1.00 2.70 N ATOM 105 CD2 HIS A 7 -6.030 -2.522 4.529 1.00 1.92 C ATOM 106 CE1 HIS A 7 -4.389 -3.490 5.629 1.00 3.27 C ATOM 107 NE2 HIS A 7 -4.976 -2.308 5.384 1.00 2.81 N ATOM 0 H HIS A 7 -8.859 -3.108 4.091 1.00 0.76 H new ATOM 0 HA HIS A 7 -7.091 -3.046 1.871 1.00 0.77 H new ATOM 0 HB2 HIS A 7 -7.752 -5.128 3.980 1.00 0.99 H new ATOM 0 HB3 HIS A 7 -6.478 -5.346 2.797 1.00 0.99 H new ATOM 0 HD2 HIS A 7 -6.703 -1.773 4.138 1.00 1.92 H new ATOM 0 HE1 HIS A 7 -3.522 -3.628 6.259 1.00 3.27 H new ATOM 0 HE2 HIS A 7 -4.689 -1.407 5.766 1.00 2.81 H new ATOM 115 N LYS A 8 -9.760 -4.810 1.361 1.00 0.95 N ATOM 116 CA LYS A 8 -10.608 -5.362 0.299 1.00 1.09 C ATOM 117 C LYS A 8 -10.832 -4.351 -0.825 1.00 1.10 C ATOM 118 O LYS A 8 -10.463 -4.611 -1.968 1.00 1.22 O ATOM 119 CB LYS A 8 -11.932 -5.851 0.908 1.00 1.27 C ATOM 120 CG LYS A 8 -12.745 -6.677 -0.095 1.00 2.05 C ATOM 121 CD LYS A 8 -12.239 -8.124 -0.197 1.00 2.11 C ATOM 122 CE LYS A 8 -12.961 -8.870 -1.322 1.00 3.48 C ATOM 123 NZ LYS A 8 -12.511 -10.277 -1.386 1.00 3.97 N ATOM 0 H LYS A 8 -10.270 -4.654 2.230 1.00 0.95 H new ATOM 0 HA LYS A 8 -10.100 -6.213 -0.156 1.00 1.09 H new ATOM 0 HB2 LYS A 8 -11.725 -6.453 1.793 1.00 1.27 H new ATOM 0 HB3 LYS A 8 -12.521 -4.994 1.236 1.00 1.27 H new ATOM 0 HG2 LYS A 8 -13.793 -6.680 0.204 1.00 2.05 H new ATOM 0 HG3 LYS A 8 -12.695 -6.206 -1.077 1.00 2.05 H new ATOM 0 HD2 LYS A 8 -11.165 -8.127 -0.382 1.00 2.11 H new ATOM 0 HD3 LYS A 8 -12.400 -8.639 0.750 1.00 2.11 H new ATOM 0 HE2 LYS A 8 -14.038 -8.834 -1.157 1.00 3.48 H new ATOM 0 HE3 LYS A 8 -12.768 -8.377 -2.275 1.00 3.48 H new ATOM 0 HZ1 LYS A 8 -13.012 -10.767 -2.155 1.00 3.97 H new ATOM 0 HZ2 LYS A 8 -11.487 -10.306 -1.566 1.00 3.97 H new ATOM 0 HZ3 LYS A 8 -12.717 -10.749 -0.483 1.00 3.97 H new ATOM 137 N ASP A 9 -11.382 -3.186 -0.493 1.00 1.07 N ATOM 138 CA ASP A 9 -11.743 -2.111 -1.414 1.00 1.18 C ATOM 139 C ASP A 9 -10.561 -1.519 -2.200 1.00 1.20 C ATOM 140 O ASP A 9 -10.740 -1.044 -3.326 1.00 1.46 O ATOM 141 CB ASP A 9 -12.407 -1.020 -0.571 1.00 1.19 C ATOM 142 CG ASP A 9 -13.739 -1.444 0.041 1.00 2.08 C ATOM 143 OD1 ASP A 9 -14.559 -2.068 -0.676 1.00 2.60 O ATOM 144 OD2 ASP A 9 -13.950 -1.158 1.245 1.00 3.58 O ATOM 0 H ASP A 9 -11.599 -2.954 0.476 1.00 1.07 H new ATOM 0 HA ASP A 9 -12.405 -2.523 -2.176 1.00 1.18 H new ATOM 0 HB2 ASP A 9 -11.727 -0.726 0.229 1.00 1.19 H new ATOM 0 HB3 ASP A 9 -12.567 -0.139 -1.193 1.00 1.19 H new ATOM 149 N ALA A 10 -9.360 -1.568 -1.621 1.00 1.02 N ATOM 150 CA ALA A 10 -8.101 -1.178 -2.253 1.00 1.11 C ATOM 151 C ALA A 10 -7.464 -2.287 -3.119 1.00 1.19 C ATOM 152 O ALA A 10 -6.537 -2.014 -3.889 1.00 1.32 O ATOM 153 CB ALA A 10 -7.156 -0.762 -1.123 1.00 1.02 C ATOM 0 H ALA A 10 -9.234 -1.893 -0.662 1.00 1.02 H new ATOM 0 HA ALA A 10 -8.294 -0.363 -2.950 1.00 1.11 H new ATOM 0 HB1 ALA A 10 -6.197 -0.460 -1.543 1.00 1.02 H new ATOM 0 HB2 ALA A 10 -7.591 0.073 -0.574 1.00 1.02 H new ATOM 0 HB3 ALA A 10 -7.007 -1.603 -0.445 1.00 1.02 H new ATOM 159 N GLY A 11 -7.926 -3.538 -2.991 1.00 1.22 N ATOM 160 CA GLY A 11 -7.315 -4.712 -3.622 1.00 1.39 C ATOM 161 C GLY A 11 -5.929 -5.061 -3.061 1.00 1.36 C ATOM 162 O GLY A 11 -5.095 -5.581 -3.800 1.00 1.53 O ATOM 0 H GLY A 11 -8.751 -3.765 -2.435 1.00 1.22 H new ATOM 0 HA2 GLY A 11 -7.976 -5.569 -3.493 1.00 1.39 H new ATOM 0 HA3 GLY A 11 -7.229 -4.534 -4.694 1.00 1.39 H new ATOM 166 N TYR A 12 -5.659 -4.737 -1.791 1.00 1.23 N ATOM 167 CA TYR A 12 -4.327 -4.788 -1.174 1.00 1.26 C ATOM 168 C TYR A 12 -3.803 -6.221 -0.968 1.00 1.47 C ATOM 169 O TYR A 12 -4.579 -7.153 -0.718 1.00 1.67 O ATOM 170 CB TYR A 12 -4.367 -4.005 0.148 1.00 1.45 C ATOM 171 CG TYR A 12 -3.004 -3.652 0.714 1.00 2.01 C ATOM 172 CD1 TYR A 12 -2.322 -2.519 0.232 1.00 3.44 C ATOM 173 CD2 TYR A 12 -2.429 -4.430 1.738 1.00 2.12 C ATOM 174 CE1 TYR A 12 -1.082 -2.149 0.782 1.00 4.22 C ATOM 175 CE2 TYR A 12 -1.184 -4.065 2.288 1.00 2.69 C ATOM 176 CZ TYR A 12 -0.514 -2.915 1.822 1.00 3.57 C ATOM 177 OH TYR A 12 0.661 -2.534 2.391 1.00 4.40 O ATOM 0 H TYR A 12 -6.383 -4.423 -1.144 1.00 1.23 H new ATOM 0 HA TYR A 12 -3.618 -4.325 -1.861 1.00 1.26 H new ATOM 0 HB2 TYR A 12 -4.931 -3.085 -0.007 1.00 1.45 H new ATOM 0 HB3 TYR A 12 -4.912 -4.593 0.887 1.00 1.45 H new ATOM 0 HD1 TYR A 12 -2.753 -1.931 -0.564 1.00 3.44 H new ATOM 0 HD2 TYR A 12 -2.943 -5.307 2.102 1.00 2.12 H new ATOM 0 HE1 TYR A 12 -0.564 -1.278 0.408 1.00 4.22 H new ATOM 0 HE2 TYR A 12 -0.742 -4.667 3.068 1.00 2.69 H new ATOM 0 HH TYR A 12 1.032 -1.773 1.897 1.00 4.40 H new ATOM 187 N GLN A 13 -2.482 -6.403 -1.058 1.00 1.57 N ATOM 188 CA GLN A 13 -1.819 -7.713 -1.074 1.00 1.79 C ATOM 189 C GLN A 13 -0.614 -7.822 -0.133 1.00 2.02 C ATOM 190 O GLN A 13 0.025 -6.834 0.227 1.00 2.06 O ATOM 191 CB GLN A 13 -1.458 -8.132 -2.515 1.00 1.59 C ATOM 192 CG GLN A 13 -0.915 -7.026 -3.437 1.00 1.13 C ATOM 193 CD GLN A 13 -0.736 -7.496 -4.861 1.00 1.10 C ATOM 194 OE1 GLN A 13 -1.642 -8.007 -5.517 1.00 1.43 O ATOM 195 NE2 GLN A 13 0.463 -7.349 -5.360 1.00 0.98 N ATOM 0 H GLN A 13 -1.826 -5.624 -1.123 1.00 1.57 H new ATOM 0 HA GLN A 13 -2.549 -8.419 -0.678 1.00 1.79 H new ATOM 0 HB2 GLN A 13 -0.715 -8.928 -2.463 1.00 1.59 H new ATOM 0 HB3 GLN A 13 -2.348 -8.557 -2.980 1.00 1.59 H new ATOM 0 HG2 GLN A 13 -1.598 -6.177 -3.421 1.00 1.13 H new ATOM 0 HG3 GLN A 13 0.041 -6.673 -3.051 1.00 1.13 H new ATOM 0 HE21 GLN A 13 1.200 -6.923 -4.799 1.00 0.98 H new ATOM 0 HE22 GLN A 13 0.661 -7.661 -6.311 1.00 0.98 H new ATOM 204 N GLU A 14 -0.287 -9.061 0.247 1.00 2.31 N ATOM 205 CA GLU A 14 0.793 -9.361 1.198 1.00 2.65 C ATOM 206 C GLU A 14 2.200 -9.075 0.649 1.00 2.67 C ATOM 207 O GLU A 14 3.153 -8.985 1.425 1.00 3.06 O ATOM 208 CB GLU A 14 0.664 -10.802 1.719 1.00 3.02 C ATOM 209 CG GLU A 14 1.063 -11.893 0.713 1.00 3.20 C ATOM 210 CD GLU A 14 0.928 -13.296 1.316 1.00 3.87 C ATOM 211 OE1 GLU A 14 0.361 -14.191 0.644 1.00 3.93 O ATOM 212 OE2 GLU A 14 1.415 -13.512 2.453 1.00 4.94 O ATOM 0 H GLU A 14 -0.767 -9.892 -0.098 1.00 2.31 H new ATOM 0 HA GLU A 14 0.671 -8.673 2.035 1.00 2.65 H new ATOM 0 HB2 GLU A 14 1.282 -10.907 2.611 1.00 3.02 H new ATOM 0 HB3 GLU A 14 -0.368 -10.971 2.025 1.00 3.02 H new ATOM 0 HG2 GLU A 14 0.435 -11.816 -0.175 1.00 3.20 H new ATOM 0 HG3 GLU A 14 2.092 -11.733 0.391 1.00 3.20 H new ATOM 219 N SER A 15 2.334 -8.915 -0.671 1.00 2.35 N ATOM 220 CA SER A 15 3.591 -8.560 -1.344 1.00 2.56 C ATOM 221 C SER A 15 3.342 -7.884 -2.708 1.00 1.73 C ATOM 222 O SER A 15 2.317 -8.159 -3.342 1.00 1.17 O ATOM 223 CB SER A 15 4.541 -9.768 -1.502 1.00 3.32 C ATOM 224 OG SER A 15 3.936 -11.041 -1.334 1.00 3.79 O ATOM 0 H SER A 15 1.554 -9.031 -1.318 1.00 2.35 H new ATOM 0 HA SER A 15 4.086 -7.839 -0.693 1.00 2.56 H new ATOM 0 HB2 SER A 15 4.993 -9.727 -2.493 1.00 3.32 H new ATOM 0 HB3 SER A 15 5.350 -9.670 -0.778 1.00 3.32 H new ATOM 0 HG SER A 15 4.610 -11.742 -1.453 1.00 3.79 H new ATOM 230 N PRO A 16 4.260 -7.015 -3.176 1.00 2.07 N ATOM 231 CA PRO A 16 4.077 -6.139 -4.341 1.00 1.80 C ATOM 232 C PRO A 16 4.071 -6.873 -5.688 1.00 1.13 C ATOM 233 O PRO A 16 4.600 -7.979 -5.812 1.00 1.40 O ATOM 234 CB PRO A 16 5.235 -5.136 -4.270 1.00 2.73 C ATOM 235 CG PRO A 16 6.328 -5.877 -3.512 1.00 3.12 C ATOM 236 CD PRO A 16 5.524 -6.710 -2.523 1.00 3.10 C ATOM 0 HA PRO A 16 3.095 -5.667 -4.298 1.00 1.80 H new ATOM 0 HB2 PRO A 16 5.569 -4.843 -5.265 1.00 2.73 H new ATOM 0 HB3 PRO A 16 4.940 -4.224 -3.752 1.00 2.73 H new ATOM 0 HG2 PRO A 16 6.932 -6.499 -4.173 1.00 3.12 H new ATOM 0 HG3 PRO A 16 7.010 -5.192 -3.008 1.00 3.12 H new ATOM 0 HD2 PRO A 16 6.057 -7.624 -2.262 1.00 3.10 H new ATOM 0 HD3 PRO A 16 5.360 -6.161 -1.596 1.00 3.10 H new ATOM 244 N ASN A 17 3.550 -6.226 -6.739 1.00 0.96 N ATOM 245 CA ASN A 17 3.524 -6.750 -8.110 1.00 0.98 C ATOM 246 C ASN A 17 4.841 -6.540 -8.887 1.00 1.14 C ATOM 247 O ASN A 17 4.865 -6.240 -10.083 1.00 2.04 O ATOM 248 CB ASN A 17 2.259 -6.270 -8.818 1.00 1.47 C ATOM 249 CG ASN A 17 2.361 -4.854 -9.326 1.00 1.04 C ATOM 250 OD1 ASN A 17 3.152 -4.038 -8.880 1.00 2.55 O ATOM 251 ND2 ASN A 17 1.582 -4.551 -10.321 1.00 1.41 N ATOM 0 H ASN A 17 3.125 -5.302 -6.657 1.00 0.96 H new ATOM 0 HA ASN A 17 3.467 -7.838 -8.065 1.00 0.98 H new ATOM 0 HB2 ASN A 17 2.045 -6.934 -9.655 1.00 1.47 H new ATOM 0 HB3 ASN A 17 1.416 -6.342 -8.130 1.00 1.47 H new ATOM 0 HD21 ASN A 17 1.627 -3.622 -10.739 1.00 1.41 H new ATOM 0 HD22 ASN A 17 0.926 -5.242 -10.684 1.00 1.41 H new ATOM 258 N GLY A 18 5.954 -6.723 -8.184 1.00 1.27 N ATOM 259 CA GLY A 18 7.307 -6.453 -8.661 1.00 1.44 C ATOM 260 C GLY A 18 7.709 -4.977 -8.566 1.00 1.41 C ATOM 261 O GLY A 18 8.254 -4.538 -7.546 1.00 1.90 O ATOM 0 H GLY A 18 5.938 -7.078 -7.228 1.00 1.27 H new ATOM 0 HA2 GLY A 18 8.013 -7.051 -8.084 1.00 1.44 H new ATOM 0 HA3 GLY A 18 7.389 -6.777 -9.699 1.00 1.44 H new ATOM 265 N ALA A 19 7.476 -4.215 -9.638 1.00 1.55 N ATOM 266 CA ALA A 19 7.975 -2.847 -9.785 1.00 2.12 C ATOM 267 C ALA A 19 7.299 -1.815 -8.865 1.00 1.85 C ATOM 268 O ALA A 19 7.981 -0.890 -8.412 1.00 1.96 O ATOM 269 CB ALA A 19 7.840 -2.434 -11.256 1.00 3.04 C ATOM 0 H ALA A 19 6.929 -4.535 -10.437 1.00 1.55 H new ATOM 0 HA ALA A 19 9.019 -2.853 -9.471 1.00 2.12 H new ATOM 0 HB1 ALA A 19 8.208 -1.416 -11.383 1.00 3.04 H new ATOM 0 HB2 ALA A 19 8.424 -3.111 -11.879 1.00 3.04 H new ATOM 0 HB3 ALA A 19 6.792 -2.481 -11.552 1.00 3.04 H new ATOM 275 N LYS A 20 6.004 -1.958 -8.552 1.00 1.58 N ATOM 276 CA LYS A 20 5.256 -1.001 -7.716 1.00 1.40 C ATOM 277 C LYS A 20 5.109 -1.528 -6.286 1.00 1.17 C ATOM 278 O LYS A 20 4.749 -2.685 -6.090 1.00 1.17 O ATOM 279 CB LYS A 20 3.884 -0.653 -8.323 1.00 1.51 C ATOM 280 CG LYS A 20 3.903 -0.227 -9.803 1.00 1.80 C ATOM 281 CD LYS A 20 3.576 -1.407 -10.728 1.00 1.84 C ATOM 282 CE LYS A 20 3.662 -1.022 -12.207 1.00 2.06 C ATOM 283 NZ LYS A 20 3.295 -2.168 -13.071 1.00 2.46 N ATOM 0 H LYS A 20 5.440 -2.745 -8.872 1.00 1.58 H new ATOM 0 HA LYS A 20 5.833 -0.077 -7.683 1.00 1.40 H new ATOM 0 HB2 LYS A 20 3.231 -1.519 -8.221 1.00 1.51 H new ATOM 0 HB3 LYS A 20 3.440 0.152 -7.737 1.00 1.51 H new ATOM 0 HG2 LYS A 20 3.181 0.574 -9.962 1.00 1.80 H new ATOM 0 HG3 LYS A 20 4.884 0.174 -10.055 1.00 1.80 H new ATOM 0 HD2 LYS A 20 4.266 -2.227 -10.527 1.00 1.84 H new ATOM 0 HD3 LYS A 20 2.573 -1.773 -10.507 1.00 1.84 H new ATOM 0 HE2 LYS A 20 2.997 -0.182 -12.408 1.00 2.06 H new ATOM 0 HE3 LYS A 20 4.674 -0.692 -12.443 1.00 2.06 H new ATOM 0 HZ1 LYS A 20 3.360 -1.885 -14.070 1.00 2.46 H new ATOM 0 HZ2 LYS A 20 3.945 -2.960 -12.892 1.00 2.46 H new ATOM 0 HZ3 LYS A 20 2.321 -2.465 -12.858 1.00 2.46 H new ATOM 297 N ARG A 21 5.398 -0.686 -5.291 1.00 1.07 N ATOM 298 CA ARG A 21 5.447 -1.039 -3.857 1.00 0.91 C ATOM 299 C ARG A 21 5.016 0.148 -2.993 1.00 0.79 C ATOM 300 O ARG A 21 5.281 1.290 -3.354 1.00 1.13 O ATOM 301 CB ARG A 21 6.876 -1.547 -3.526 1.00 1.48 C ATOM 302 CG ARG A 21 7.424 -1.134 -2.150 1.00 1.07 C ATOM 303 CD ARG A 21 8.786 -1.758 -1.841 1.00 1.60 C ATOM 304 NE ARG A 21 9.115 -1.544 -0.422 1.00 1.48 N ATOM 305 CZ ARG A 21 10.141 -0.910 0.112 1.00 2.14 C ATOM 306 NH1 ARG A 21 11.059 -0.286 -0.567 1.00 3.18 N ATOM 307 NH2 ARG A 21 10.244 -0.888 1.404 1.00 2.22 N ATOM 0 H ARG A 21 5.613 0.297 -5.460 1.00 1.07 H new ATOM 0 HA ARG A 21 4.742 -1.839 -3.633 1.00 0.91 H new ATOM 0 HB2 ARG A 21 6.879 -2.635 -3.587 1.00 1.48 H new ATOM 0 HB3 ARG A 21 7.559 -1.183 -4.294 1.00 1.48 H new ATOM 0 HG2 ARG A 21 7.510 -0.048 -2.109 1.00 1.07 H new ATOM 0 HG3 ARG A 21 6.712 -1.427 -1.378 1.00 1.07 H new ATOM 0 HD2 ARG A 21 8.768 -2.825 -2.064 1.00 1.60 H new ATOM 0 HD3 ARG A 21 9.554 -1.313 -2.474 1.00 1.60 H new ATOM 0 HE ARG A 21 8.454 -1.944 0.244 1.00 1.48 H new ATOM 0 HH11 ARG A 21 11.014 -0.265 -1.586 1.00 3.18 H new ATOM 0 HH12 ARG A 21 11.824 0.182 -0.080 1.00 3.18 H new ATOM 0 HH21 ARG A 21 9.542 -1.353 1.980 1.00 2.22 H new ATOM 0 HH22 ARG A 21 11.027 -0.405 1.845 1.00 2.22 H new ATOM 321 N CYS A 22 4.450 -0.114 -1.814 1.00 0.59 N ATOM 322 CA CYS A 22 4.091 0.920 -0.836 1.00 0.67 C ATOM 323 C CYS A 22 5.286 1.798 -0.412 1.00 0.94 C ATOM 324 O CYS A 22 5.227 3.011 -0.574 1.00 1.53 O ATOM 325 CB CYS A 22 3.385 0.250 0.341 1.00 0.69 C ATOM 326 SG CYS A 22 1.712 -0.243 -0.162 1.00 0.65 S ATOM 0 H CYS A 22 4.225 -1.060 -1.506 1.00 0.59 H new ATOM 0 HA CYS A 22 3.405 1.627 -1.303 1.00 0.67 H new ATOM 0 HB2 CYS A 22 3.950 -0.622 0.670 1.00 0.69 H new ATOM 0 HB3 CYS A 22 3.335 0.935 1.187 1.00 0.69 H new ATOM 0 HG CYS A 22 0.880 -0.010 0.810 1.00 0.65 H new ATOM 331 N GLY A 23 6.419 1.225 0.016 1.00 0.92 N ATOM 332 CA GLY A 23 7.645 1.989 0.325 1.00 1.11 C ATOM 333 C GLY A 23 8.230 2.844 -0.822 1.00 1.34 C ATOM 334 O GLY A 23 9.076 3.704 -0.578 1.00 1.84 O ATOM 0 H GLY A 23 6.516 0.220 0.159 1.00 0.92 H new ATOM 0 HA2 GLY A 23 7.434 2.647 1.168 1.00 1.11 H new ATOM 0 HA3 GLY A 23 8.412 1.287 0.653 1.00 1.11 H new ATOM 338 N THR A 24 7.763 2.661 -2.061 1.00 1.33 N ATOM 339 CA THR A 24 8.116 3.455 -3.257 1.00 1.68 C ATOM 340 C THR A 24 6.883 4.100 -3.913 1.00 1.40 C ATOM 341 O THR A 24 6.933 4.544 -5.067 1.00 1.73 O ATOM 342 CB THR A 24 8.914 2.611 -4.266 1.00 2.38 C ATOM 343 OG1 THR A 24 8.250 1.400 -4.548 1.00 3.48 O ATOM 344 CG2 THR A 24 10.296 2.250 -3.730 1.00 3.07 C ATOM 0 H THR A 24 7.095 1.920 -2.275 1.00 1.33 H new ATOM 0 HA THR A 24 8.755 4.272 -2.922 1.00 1.68 H new ATOM 0 HB THR A 24 9.007 3.220 -5.165 1.00 2.38 H new ATOM 0 HG1 THR A 24 7.325 1.452 -4.229 1.00 3.48 H new ATOM 0 HG21 THR A 24 10.829 1.654 -4.471 1.00 3.07 H new ATOM 0 HG22 THR A 24 10.857 3.162 -3.526 1.00 3.07 H new ATOM 0 HG23 THR A 24 10.191 1.676 -2.810 1.00 3.07 H new ATOM 352 N CYS A 25 5.763 4.173 -3.187 1.00 1.26 N ATOM 353 CA CYS A 25 4.526 4.812 -3.624 1.00 1.13 C ATOM 354 C CYS A 25 4.637 6.338 -3.592 1.00 1.45 C ATOM 355 O CYS A 25 5.515 6.918 -2.945 1.00 2.27 O ATOM 356 CB CYS A 25 3.363 4.289 -2.772 1.00 1.08 C ATOM 357 SG CYS A 25 1.825 5.184 -3.045 1.00 1.02 S ATOM 0 H CYS A 25 5.694 3.775 -2.250 1.00 1.26 H new ATOM 0 HA CYS A 25 4.334 4.553 -4.665 1.00 1.13 H new ATOM 0 HB2 CYS A 25 3.206 3.233 -2.993 1.00 1.08 H new ATOM 0 HB3 CYS A 25 3.634 4.357 -1.718 1.00 1.08 H new ATOM 0 HG CYS A 25 0.891 4.682 -2.292 1.00 1.02 H new ATOM 362 N ARG A 26 3.702 6.994 -4.279 1.00 1.25 N ATOM 363 CA ARG A 26 3.614 8.454 -4.398 1.00 1.60 C ATOM 364 C ARG A 26 3.163 9.124 -3.091 1.00 1.42 C ATOM 365 O ARG A 26 3.377 10.327 -2.944 1.00 1.70 O ATOM 366 CB ARG A 26 2.707 8.777 -5.611 1.00 2.02 C ATOM 367 CG ARG A 26 3.123 10.042 -6.377 1.00 3.23 C ATOM 368 CD ARG A 26 2.429 11.333 -5.921 1.00 3.79 C ATOM 369 NE ARG A 26 3.249 12.513 -6.254 1.00 5.15 N ATOM 370 CZ ARG A 26 4.266 12.983 -5.557 1.00 6.47 C ATOM 371 NH1 ARG A 26 4.628 12.478 -4.413 1.00 7.04 N ATOM 372 NH2 ARG A 26 4.955 13.977 -6.020 1.00 7.78 N ATOM 0 H ARG A 26 2.960 6.511 -4.785 1.00 1.25 H new ATOM 0 HA ARG A 26 4.603 8.877 -4.577 1.00 1.60 H new ATOM 0 HB2 ARG A 26 2.717 7.929 -6.296 1.00 2.02 H new ATOM 0 HB3 ARG A 26 1.680 8.895 -5.264 1.00 2.02 H new ATOM 0 HG2 ARG A 26 4.201 10.172 -6.277 1.00 3.23 H new ATOM 0 HG3 ARG A 26 2.917 9.891 -7.437 1.00 3.23 H new ATOM 0 HD2 ARG A 26 1.453 11.416 -6.400 1.00 3.79 H new ATOM 0 HD3 ARG A 26 2.254 11.297 -4.846 1.00 3.79 H new ATOM 0 HE ARG A 26 3.006 13.015 -7.108 1.00 5.15 H new ATOM 0 HH11 ARG A 26 4.118 11.686 -4.021 1.00 7.04 H new ATOM 0 HH12 ARG A 26 5.421 12.874 -3.909 1.00 7.04 H new ATOM 0 HH21 ARG A 26 4.710 14.392 -6.919 1.00 7.78 H new ATOM 0 HH22 ARG A 26 5.742 14.345 -5.486 1.00 7.78 H new ATOM 386 N GLN A 27 2.559 8.376 -2.156 1.00 1.18 N ATOM 387 CA GLN A 27 1.870 8.929 -0.972 1.00 1.42 C ATOM 388 C GLN A 27 2.075 8.178 0.370 1.00 1.21 C ATOM 389 O GLN A 27 1.471 8.557 1.376 1.00 1.63 O ATOM 390 CB GLN A 27 0.389 9.157 -1.345 1.00 2.04 C ATOM 391 CG GLN A 27 -0.423 7.882 -1.665 1.00 2.91 C ATOM 392 CD GLN A 27 -1.642 8.144 -2.558 1.00 3.86 C ATOM 393 OE1 GLN A 27 -2.127 9.258 -2.722 1.00 3.96 O ATOM 394 NE2 GLN A 27 -2.165 7.136 -3.216 1.00 5.22 N ATOM 0 H GLN A 27 2.533 7.357 -2.198 1.00 1.18 H new ATOM 0 HA GLN A 27 2.351 9.878 -0.734 1.00 1.42 H new ATOM 0 HB2 GLN A 27 -0.098 9.679 -0.522 1.00 2.04 H new ATOM 0 HB3 GLN A 27 0.349 9.819 -2.210 1.00 2.04 H new ATOM 0 HG2 GLN A 27 0.229 7.159 -2.155 1.00 2.91 H new ATOM 0 HG3 GLN A 27 -0.757 7.429 -0.731 1.00 2.91 H new ATOM 0 HE21 GLN A 27 -1.783 6.198 -3.100 1.00 5.22 H new ATOM 0 HE22 GLN A 27 -2.954 7.291 -3.844 1.00 5.22 H new ATOM 403 N PHE A 28 2.945 7.163 0.432 1.00 1.07 N ATOM 404 CA PHE A 28 3.254 6.396 1.657 1.00 0.95 C ATOM 405 C PHE A 28 4.115 7.170 2.675 1.00 1.22 C ATOM 406 O PHE A 28 5.033 7.894 2.281 1.00 3.07 O ATOM 407 CB PHE A 28 3.980 5.108 1.251 1.00 1.05 C ATOM 408 CG PHE A 28 4.306 4.146 2.383 1.00 1.02 C ATOM 409 CD1 PHE A 28 3.331 3.241 2.844 1.00 2.59 C ATOM 410 CD2 PHE A 28 5.597 4.126 2.948 1.00 2.01 C ATOM 411 CE1 PHE A 28 3.645 2.317 3.855 1.00 2.65 C ATOM 412 CE2 PHE A 28 5.910 3.205 3.965 1.00 2.00 C ATOM 413 CZ PHE A 28 4.933 2.300 4.418 1.00 1.15 C ATOM 0 H PHE A 28 3.468 6.841 -0.382 1.00 1.07 H new ATOM 0 HA PHE A 28 2.307 6.188 2.155 1.00 0.95 H new ATOM 0 HB2 PHE A 28 3.366 4.583 0.519 1.00 1.05 H new ATOM 0 HB3 PHE A 28 4.910 5.380 0.751 1.00 1.05 H new ATOM 0 HD1 PHE A 28 2.338 3.257 2.419 1.00 2.59 H new ATOM 0 HD2 PHE A 28 6.348 4.819 2.600 1.00 2.01 H new ATOM 0 HE1 PHE A 28 2.896 1.619 4.200 1.00 2.65 H new ATOM 0 HE2 PHE A 28 6.900 3.193 4.397 1.00 2.00 H new ATOM 0 HZ PHE A 28 5.172 1.592 5.198 1.00 1.15 H new ATOM 423 N ARG A 29 3.871 6.959 3.979 1.00 1.11 N ATOM 424 CA ARG A 29 4.689 7.446 5.110 1.00 1.27 C ATOM 425 C ARG A 29 5.163 6.269 5.996 1.00 1.40 C ATOM 426 O ARG A 29 4.322 5.524 6.510 1.00 1.74 O ATOM 427 CB ARG A 29 3.900 8.455 5.972 1.00 1.57 C ATOM 428 CG ARG A 29 3.892 9.911 5.475 1.00 1.71 C ATOM 429 CD ARG A 29 3.138 10.122 4.157 1.00 2.59 C ATOM 430 NE ARG A 29 2.815 11.543 3.944 1.00 3.08 N ATOM 431 CZ ARG A 29 1.955 12.015 3.065 1.00 4.45 C ATOM 432 NH1 ARG A 29 1.342 11.272 2.194 1.00 5.79 N ATOM 433 NH2 ARG A 29 1.645 13.273 3.033 1.00 4.97 N ATOM 0 H ARG A 29 3.063 6.421 4.291 1.00 1.11 H new ATOM 0 HA ARG A 29 5.561 7.948 4.689 1.00 1.27 H new ATOM 0 HB2 ARG A 29 2.868 8.111 6.043 1.00 1.57 H new ATOM 0 HB3 ARG A 29 4.312 8.439 6.981 1.00 1.57 H new ATOM 0 HG2 ARG A 29 3.443 10.542 6.242 1.00 1.71 H new ATOM 0 HG3 ARG A 29 4.922 10.246 5.349 1.00 1.71 H new ATOM 0 HD2 ARG A 29 3.743 9.757 3.327 1.00 2.59 H new ATOM 0 HD3 ARG A 29 2.219 9.536 4.164 1.00 2.59 H new ATOM 0 HE ARG A 29 3.301 12.222 4.530 1.00 3.08 H new ATOM 0 HH11 ARG A 29 1.517 10.267 2.167 1.00 5.79 H new ATOM 0 HH12 ARG A 29 0.685 11.693 1.537 1.00 5.79 H new ATOM 0 HH21 ARG A 29 2.070 13.920 3.697 1.00 4.97 H new ATOM 0 HH22 ARG A 29 0.976 13.616 2.343 1.00 4.97 H new ATOM 447 N PRO A 30 6.479 6.109 6.248 1.00 1.31 N ATOM 448 CA PRO A 30 6.998 5.121 7.199 1.00 1.35 C ATOM 449 C PRO A 30 6.559 5.383 8.658 1.00 1.45 C ATOM 450 O PRO A 30 6.480 6.548 9.067 1.00 1.57 O ATOM 451 CB PRO A 30 8.527 5.179 7.067 1.00 1.44 C ATOM 452 CG PRO A 30 8.750 5.741 5.664 1.00 1.53 C ATOM 453 CD PRO A 30 7.584 6.715 5.516 1.00 1.38 C ATOM 0 HA PRO A 30 6.598 4.135 6.965 1.00 1.35 H new ATOM 0 HB2 PRO A 30 8.970 5.819 7.830 1.00 1.44 H new ATOM 0 HB3 PRO A 30 8.976 4.192 7.179 1.00 1.44 H new ATOM 0 HG2 PRO A 30 9.713 6.243 5.575 1.00 1.53 H new ATOM 0 HG3 PRO A 30 8.727 4.960 4.904 1.00 1.53 H new ATOM 0 HD2 PRO A 30 7.836 7.694 5.924 1.00 1.38 H new ATOM 0 HD3 PRO A 30 7.326 6.863 4.467 1.00 1.38 H new ATOM 461 N PRO A 31 6.344 4.339 9.488 1.00 1.51 N ATOM 462 CA PRO A 31 6.589 2.923 9.191 1.00 1.49 C ATOM 463 C PRO A 31 5.437 2.209 8.463 1.00 1.36 C ATOM 464 O PRO A 31 5.683 1.232 7.748 1.00 1.32 O ATOM 465 CB PRO A 31 6.821 2.277 10.563 1.00 1.71 C ATOM 466 CG PRO A 31 5.948 3.107 11.502 1.00 1.79 C ATOM 467 CD PRO A 31 6.054 4.510 10.908 1.00 1.70 C ATOM 0 HA PRO A 31 7.431 2.835 8.504 1.00 1.49 H new ATOM 0 HB2 PRO A 31 6.528 1.227 10.567 1.00 1.71 H new ATOM 0 HB3 PRO A 31 7.871 2.316 10.852 1.00 1.71 H new ATOM 0 HG2 PRO A 31 4.918 2.751 11.518 1.00 1.79 H new ATOM 0 HG3 PRO A 31 6.312 3.074 12.529 1.00 1.79 H new ATOM 0 HD2 PRO A 31 5.125 5.062 11.050 1.00 1.70 H new ATOM 0 HD3 PRO A 31 6.843 5.080 11.399 1.00 1.70 H new ATOM 475 N SER A 32 4.190 2.650 8.663 1.00 1.38 N ATOM 476 CA SER A 32 2.999 1.814 8.435 1.00 1.46 C ATOM 477 C SER A 32 1.759 2.559 7.916 1.00 1.43 C ATOM 478 O SER A 32 0.635 2.104 8.144 1.00 1.56 O ATOM 479 CB SER A 32 2.692 1.014 9.716 1.00 1.55 C ATOM 480 OG SER A 32 2.377 1.863 10.807 1.00 1.70 O ATOM 0 H SER A 32 3.975 3.593 8.986 1.00 1.38 H new ATOM 0 HA SER A 32 3.249 1.140 7.616 1.00 1.46 H new ATOM 0 HB2 SER A 32 1.858 0.337 9.530 1.00 1.55 H new ATOM 0 HB3 SER A 32 3.553 0.396 9.973 1.00 1.55 H new ATOM 0 HG SER A 32 2.187 1.320 11.600 1.00 1.70 H new ATOM 486 N SER A 33 1.932 3.683 7.209 1.00 1.41 N ATOM 487 CA SER A 33 0.818 4.531 6.755 1.00 1.42 C ATOM 488 C SER A 33 0.743 4.696 5.232 1.00 1.52 C ATOM 489 O SER A 33 1.507 5.453 4.633 1.00 2.21 O ATOM 490 CB SER A 33 0.904 5.912 7.409 1.00 1.51 C ATOM 491 OG SER A 33 0.721 5.824 8.809 1.00 1.67 O ATOM 0 H SER A 33 2.850 4.032 6.934 1.00 1.41 H new ATOM 0 HA SER A 33 -0.092 4.015 7.061 1.00 1.42 H new ATOM 0 HB2 SER A 33 1.874 6.360 7.193 1.00 1.51 H new ATOM 0 HB3 SER A 33 0.147 6.569 6.981 1.00 1.51 H new ATOM 0 HG SER A 33 0.782 6.719 9.204 1.00 1.67 H new ATOM 497 N CYS A 34 -0.270 4.079 4.617 1.00 1.25 N ATOM 498 CA CYS A 34 -0.891 4.624 3.405 1.00 0.91 C ATOM 499 C CYS A 34 -1.892 5.717 3.807 1.00 0.75 C ATOM 500 O CYS A 34 -2.553 5.581 4.838 1.00 1.02 O ATOM 501 CB CYS A 34 -1.590 3.507 2.622 1.00 0.98 C ATOM 502 SG CYS A 34 -2.343 4.236 1.151 1.00 0.75 S ATOM 0 H CYS A 34 -0.678 3.201 4.938 1.00 1.25 H new ATOM 0 HA CYS A 34 -0.127 5.058 2.760 1.00 0.91 H new ATOM 0 HB2 CYS A 34 -0.874 2.735 2.340 1.00 0.98 H new ATOM 0 HB3 CYS A 34 -2.349 3.027 3.240 1.00 0.98 H new ATOM 0 HG CYS A 34 -2.370 3.355 0.196 1.00 0.75 H new ATOM 507 N ILE A 35 -2.041 6.765 2.991 1.00 0.73 N ATOM 508 CA ILE A 35 -3.065 7.813 3.183 1.00 1.03 C ATOM 509 C ILE A 35 -4.315 7.608 2.310 1.00 0.96 C ATOM 510 O ILE A 35 -5.245 8.409 2.375 1.00 1.29 O ATOM 511 CB ILE A 35 -2.469 9.242 3.137 1.00 1.59 C ATOM 512 CG1 ILE A 35 -1.877 9.676 1.779 1.00 1.85 C ATOM 513 CG2 ILE A 35 -1.374 9.378 4.214 1.00 2.86 C ATOM 514 CD1 ILE A 35 -2.912 10.071 0.723 1.00 2.70 C ATOM 0 H ILE A 35 -1.454 6.917 2.171 1.00 0.73 H new ATOM 0 HA ILE A 35 -3.436 7.701 4.202 1.00 1.03 H new ATOM 0 HB ILE A 35 -3.316 9.903 3.318 1.00 1.59 H new ATOM 0 HG12 ILE A 35 -1.207 10.520 1.944 1.00 1.85 H new ATOM 0 HG13 ILE A 35 -1.271 8.860 1.386 1.00 1.85 H new ATOM 0 HG21 ILE A 35 -0.955 10.384 4.182 1.00 2.86 H new ATOM 0 HG22 ILE A 35 -1.807 9.197 5.198 1.00 2.86 H new ATOM 0 HG23 ILE A 35 -0.585 8.650 4.025 1.00 2.86 H new ATOM 0 HD11 ILE A 35 -2.402 10.360 -0.196 1.00 2.70 H new ATOM 0 HD12 ILE A 35 -3.568 9.224 0.522 1.00 2.70 H new ATOM 0 HD13 ILE A 35 -3.504 10.910 1.089 1.00 2.70 H new ATOM 526 N THR A 36 -4.382 6.517 1.535 1.00 0.81 N ATOM 527 CA THR A 36 -5.608 6.081 0.827 1.00 1.16 C ATOM 528 C THR A 36 -6.176 4.768 1.363 1.00 0.93 C ATOM 529 O THR A 36 -7.393 4.601 1.377 1.00 1.21 O ATOM 530 CB THR A 36 -5.420 5.967 -0.695 1.00 1.62 C ATOM 531 OG1 THR A 36 -4.470 4.986 -1.061 1.00 1.74 O ATOM 532 CG2 THR A 36 -5.001 7.284 -1.339 1.00 3.11 C ATOM 0 H THR A 36 -3.584 5.902 1.376 1.00 0.81 H new ATOM 0 HA THR A 36 -6.327 6.876 1.027 1.00 1.16 H new ATOM 0 HB THR A 36 -6.404 5.676 -1.063 1.00 1.62 H new ATOM 0 HG1 THR A 36 -3.920 4.757 -0.283 1.00 1.74 H new ATOM 0 HG21 THR A 36 -4.883 7.142 -2.413 1.00 3.11 H new ATOM 0 HG22 THR A 36 -5.765 8.039 -1.154 1.00 3.11 H new ATOM 0 HG23 THR A 36 -4.054 7.613 -0.911 1.00 3.11 H new ATOM 540 N VAL A 37 -5.326 3.861 1.854 1.00 0.61 N ATOM 541 CA VAL A 37 -5.712 2.544 2.387 1.00 0.57 C ATOM 542 C VAL A 37 -5.589 2.521 3.913 1.00 0.59 C ATOM 543 O VAL A 37 -4.743 3.213 4.483 1.00 0.67 O ATOM 544 CB VAL A 37 -4.886 1.422 1.725 1.00 0.67 C ATOM 545 CG1 VAL A 37 -5.423 0.027 2.077 1.00 1.74 C ATOM 546 CG2 VAL A 37 -4.905 1.550 0.197 1.00 2.18 C ATOM 0 H VAL A 37 -4.320 4.024 1.894 1.00 0.61 H new ATOM 0 HA VAL A 37 -6.759 2.363 2.142 1.00 0.57 H new ATOM 0 HB VAL A 37 -3.871 1.532 2.107 1.00 0.67 H new ATOM 0 HG11 VAL A 37 -4.811 -0.732 1.589 1.00 1.74 H new ATOM 0 HG12 VAL A 37 -5.385 -0.115 3.157 1.00 1.74 H new ATOM 0 HG13 VAL A 37 -6.454 -0.063 1.735 1.00 1.74 H new ATOM 0 HG21 VAL A 37 -4.315 0.746 -0.243 1.00 2.18 H new ATOM 0 HG22 VAL A 37 -5.932 1.484 -0.161 1.00 2.18 H new ATOM 0 HG23 VAL A 37 -4.481 2.512 -0.093 1.00 2.18 H new ATOM 556 N GLU A 38 -6.452 1.759 4.589 1.00 0.62 N ATOM 557 CA GLU A 38 -6.466 1.662 6.054 1.00 0.73 C ATOM 558 C GLU A 38 -5.136 1.217 6.679 1.00 0.67 C ATOM 559 O GLU A 38 -4.393 0.393 6.141 1.00 0.69 O ATOM 560 CB GLU A 38 -7.583 0.732 6.546 1.00 0.95 C ATOM 561 CG GLU A 38 -8.959 1.406 6.601 1.00 2.30 C ATOM 562 CD GLU A 38 -9.027 2.430 7.738 1.00 3.60 C ATOM 563 OE1 GLU A 38 -9.038 3.654 7.470 1.00 4.85 O ATOM 564 OE2 GLU A 38 -9.039 2.031 8.928 1.00 4.01 O ATOM 0 H GLU A 38 -7.165 1.188 4.135 1.00 0.62 H new ATOM 0 HA GLU A 38 -6.648 2.684 6.387 1.00 0.73 H new ATOM 0 HB2 GLU A 38 -7.638 -0.136 5.889 1.00 0.95 H new ATOM 0 HB3 GLU A 38 -7.327 0.364 7.540 1.00 0.95 H new ATOM 0 HG2 GLU A 38 -9.164 1.899 5.651 1.00 2.30 H new ATOM 0 HG3 GLU A 38 -9.732 0.650 6.741 1.00 2.30 H new ATOM 571 N SER A 39 -4.887 1.753 7.870 1.00 0.79 N ATOM 572 CA SER A 39 -3.653 1.590 8.650 1.00 0.92 C ATOM 573 C SER A 39 -3.914 0.932 10.020 1.00 1.24 C ATOM 574 O SER A 39 -5.025 1.064 10.548 1.00 1.59 O ATOM 575 CB SER A 39 -2.963 2.956 8.806 1.00 1.50 C ATOM 576 OG SER A 39 -3.568 3.710 9.839 1.00 2.21 O ATOM 0 H SER A 39 -5.570 2.343 8.345 1.00 0.79 H new ATOM 0 HA SER A 39 -2.991 0.914 8.108 1.00 0.92 H new ATOM 0 HB2 SER A 39 -1.906 2.811 9.027 1.00 1.50 H new ATOM 0 HB3 SER A 39 -3.020 3.506 7.867 1.00 1.50 H new ATOM 0 HG SER A 39 -3.113 4.574 9.923 1.00 2.21 H new ATOM 582 N PRO A 40 -2.921 0.267 10.648 1.00 1.38 N ATOM 583 CA PRO A 40 -1.544 0.085 10.176 1.00 1.27 C ATOM 584 C PRO A 40 -1.418 -0.858 8.965 1.00 1.15 C ATOM 585 O PRO A 40 -2.258 -1.741 8.753 1.00 1.28 O ATOM 586 CB PRO A 40 -0.750 -0.420 11.385 1.00 1.56 C ATOM 587 CG PRO A 40 -1.610 -0.042 12.590 1.00 2.04 C ATOM 588 CD PRO A 40 -3.020 -0.187 12.027 1.00 1.82 C ATOM 0 HA PRO A 40 -1.153 1.031 9.801 1.00 1.27 H new ATOM 0 HB2 PRO A 40 -0.590 -1.497 11.333 1.00 1.56 H new ATOM 0 HB3 PRO A 40 0.234 0.046 11.437 1.00 1.56 H new ATOM 0 HG2 PRO A 40 -1.439 -0.705 13.438 1.00 2.04 H new ATOM 0 HG3 PRO A 40 -1.409 0.973 12.933 1.00 2.04 H new ATOM 0 HD2 PRO A 40 -3.362 -1.221 12.079 1.00 1.82 H new ATOM 0 HD3 PRO A 40 -3.734 0.414 12.590 1.00 1.82 H new ATOM 596 N ILE A 41 -0.378 -0.625 8.156 1.00 1.12 N ATOM 597 CA ILE A 41 -0.143 -1.268 6.853 1.00 1.12 C ATOM 598 C ILE A 41 1.343 -1.632 6.633 1.00 1.06 C ATOM 599 O ILE A 41 2.230 -1.136 7.335 1.00 1.14 O ATOM 600 CB ILE A 41 -0.734 -0.359 5.738 1.00 1.27 C ATOM 601 CG1 ILE A 41 -1.552 -1.229 4.770 1.00 2.13 C ATOM 602 CG2 ILE A 41 0.308 0.510 5.010 1.00 1.35 C ATOM 603 CD1 ILE A 41 -2.204 -0.466 3.612 1.00 2.56 C ATOM 0 H ILE A 41 0.354 0.043 8.399 1.00 1.12 H new ATOM 0 HA ILE A 41 -0.658 -2.228 6.821 1.00 1.12 H new ATOM 0 HB ILE A 41 -1.387 0.370 6.218 1.00 1.27 H new ATOM 0 HG12 ILE A 41 -0.900 -1.999 4.357 1.00 2.13 H new ATOM 0 HG13 ILE A 41 -2.332 -1.740 5.334 1.00 2.13 H new ATOM 0 HG21 ILE A 41 -0.188 1.112 4.249 1.00 1.35 H new ATOM 0 HG22 ILE A 41 0.800 1.166 5.728 1.00 1.35 H new ATOM 0 HG23 ILE A 41 1.051 -0.132 4.537 1.00 1.35 H new ATOM 0 HD11 ILE A 41 -2.759 -1.163 2.984 1.00 2.56 H new ATOM 0 HD12 ILE A 41 -2.886 0.286 4.010 1.00 2.56 H new ATOM 0 HD13 ILE A 41 -1.432 0.023 3.018 1.00 2.56 H new ATOM 615 N SER A 42 1.632 -2.493 5.653 1.00 1.08 N ATOM 616 CA SER A 42 2.988 -2.971 5.342 1.00 1.15 C ATOM 617 C SER A 42 3.785 -2.013 4.440 1.00 0.91 C ATOM 618 O SER A 42 3.221 -1.272 3.638 1.00 1.13 O ATOM 619 CB SER A 42 2.898 -4.348 4.683 1.00 1.60 C ATOM 620 OG SER A 42 4.189 -4.922 4.557 1.00 2.40 O ATOM 0 H SER A 42 0.918 -2.887 5.040 1.00 1.08 H new ATOM 0 HA SER A 42 3.530 -3.026 6.286 1.00 1.15 H new ATOM 0 HB2 SER A 42 2.259 -5.001 5.277 1.00 1.60 H new ATOM 0 HB3 SER A 42 2.436 -4.258 3.700 1.00 1.60 H new ATOM 0 HG SER A 42 4.181 -5.590 3.840 1.00 2.40 H new ATOM 626 N GLU A 43 5.119 -2.065 4.511 1.00 0.85 N ATOM 627 CA GLU A 43 6.014 -1.318 3.618 1.00 0.86 C ATOM 628 C GLU A 43 6.281 -2.008 2.263 1.00 0.76 C ATOM 629 O GLU A 43 6.908 -1.409 1.385 1.00 0.98 O ATOM 630 CB GLU A 43 7.298 -0.945 4.375 1.00 1.25 C ATOM 631 CG GLU A 43 8.196 -2.108 4.810 1.00 1.36 C ATOM 632 CD GLU A 43 9.412 -1.604 5.607 1.00 2.37 C ATOM 633 OE1 GLU A 43 9.374 -1.610 6.860 1.00 3.57 O ATOM 634 OE2 GLU A 43 10.429 -1.174 5.003 1.00 2.77 O ATOM 0 H GLU A 43 5.615 -2.633 5.198 1.00 0.85 H new ATOM 0 HA GLU A 43 5.500 -0.401 3.331 1.00 0.86 H new ATOM 0 HB2 GLU A 43 7.885 -0.278 3.744 1.00 1.25 H new ATOM 0 HB3 GLU A 43 7.018 -0.379 5.263 1.00 1.25 H new ATOM 0 HG2 GLU A 43 7.622 -2.806 5.420 1.00 1.36 H new ATOM 0 HG3 GLU A 43 8.536 -2.657 3.932 1.00 1.36 H new ATOM 641 N ASN A 44 5.787 -3.237 2.059 1.00 0.79 N ATOM 642 CA ASN A 44 5.862 -3.959 0.779 1.00 1.05 C ATOM 643 C ASN A 44 4.609 -3.702 -0.099 1.00 1.52 C ATOM 644 O ASN A 44 4.682 -2.922 -1.049 1.00 2.99 O ATOM 645 CB ASN A 44 6.313 -5.424 1.013 1.00 1.16 C ATOM 646 CG ASN A 44 5.415 -6.361 1.787 1.00 1.49 C ATOM 647 OD1 ASN A 44 4.284 -6.083 2.152 1.00 2.50 O ATOM 648 ND2 ASN A 44 5.944 -7.500 2.125 1.00 1.89 N ATOM 0 H ASN A 44 5.315 -3.768 2.791 1.00 0.79 H new ATOM 0 HA ASN A 44 6.653 -3.557 0.145 1.00 1.05 H new ATOM 0 HB2 ASN A 44 6.489 -5.872 0.035 1.00 1.16 H new ATOM 0 HB3 ASN A 44 7.274 -5.393 1.527 1.00 1.16 H new ATOM 0 HD21 ASN A 44 5.414 -8.160 2.694 1.00 1.89 H new ATOM 0 HD22 ASN A 44 6.889 -7.734 1.821 1.00 1.89 H new ATOM 655 N GLY A 45 3.452 -4.257 0.268 1.00 0.88 N ATOM 656 CA GLY A 45 2.116 -3.796 -0.119 1.00 1.11 C ATOM 657 C GLY A 45 1.770 -3.785 -1.609 1.00 1.05 C ATOM 658 O GLY A 45 1.729 -4.837 -2.246 1.00 1.68 O ATOM 0 H GLY A 45 3.419 -5.079 0.871 1.00 0.88 H new ATOM 0 HA2 GLY A 45 1.384 -4.423 0.390 1.00 1.11 H new ATOM 0 HA3 GLY A 45 1.988 -2.783 0.262 1.00 1.11 H new ATOM 662 N TRP A 46 1.510 -2.578 -2.127 1.00 0.90 N ATOM 663 CA TRP A 46 0.753 -2.257 -3.348 1.00 0.74 C ATOM 664 C TRP A 46 -0.775 -2.444 -3.203 1.00 0.67 C ATOM 665 O TRP A 46 -1.278 -3.565 -3.087 1.00 0.97 O ATOM 666 CB TRP A 46 1.325 -2.974 -4.593 1.00 0.81 C ATOM 667 CG TRP A 46 0.945 -2.367 -5.912 1.00 0.85 C ATOM 668 CD1 TRP A 46 1.179 -1.086 -6.289 1.00 1.17 C ATOM 669 CD2 TRP A 46 0.178 -2.965 -7.006 1.00 0.95 C ATOM 670 NE1 TRP A 46 0.610 -0.852 -7.529 1.00 1.20 N ATOM 671 CE2 TRP A 46 -0.058 -1.962 -7.994 1.00 0.98 C ATOM 672 CE3 TRP A 46 -0.421 -4.227 -7.220 1.00 1.34 C ATOM 673 CZ2 TRP A 46 -0.881 -2.180 -9.107 1.00 1.10 C ATOM 674 CZ3 TRP A 46 -1.250 -4.455 -8.338 1.00 1.59 C ATOM 675 CH2 TRP A 46 -1.488 -3.434 -9.274 1.00 1.36 C ATOM 0 H TRP A 46 1.849 -1.732 -1.668 1.00 0.90 H new ATOM 0 HA TRP A 46 0.892 -1.187 -3.505 1.00 0.74 H new ATOM 0 HB2 TRP A 46 2.412 -2.987 -4.517 1.00 0.81 H new ATOM 0 HB3 TRP A 46 0.992 -4.012 -4.580 1.00 0.81 H new ATOM 0 HD1 TRP A 46 1.727 -0.358 -5.709 1.00 1.17 H new ATOM 0 HE1 TRP A 46 0.677 0.031 -8.034 1.00 1.20 H new ATOM 0 HE3 TRP A 46 -0.242 -5.028 -6.518 1.00 1.34 H new ATOM 0 HZ2 TRP A 46 -1.046 -1.393 -9.827 1.00 1.10 H new ATOM 0 HZ3 TRP A 46 -1.707 -5.424 -8.476 1.00 1.59 H new ATOM 0 HH2 TRP A 46 -2.136 -3.614 -10.119 1.00 1.36 H new ATOM 686 N CYS A 47 -1.539 -1.346 -3.294 1.00 0.84 N ATOM 687 CA CYS A 47 -2.955 -1.335 -3.708 1.00 0.81 C ATOM 688 C CYS A 47 -3.049 -1.274 -5.246 1.00 0.86 C ATOM 689 O CYS A 47 -2.014 -1.265 -5.901 1.00 1.32 O ATOM 690 CB CYS A 47 -3.610 -0.119 -3.053 1.00 0.83 C ATOM 691 SG CYS A 47 -2.985 1.423 -3.752 1.00 0.79 S ATOM 0 H CYS A 47 -1.183 -0.415 -3.077 1.00 0.84 H new ATOM 0 HA CYS A 47 -3.470 -2.242 -3.392 1.00 0.81 H new ATOM 0 HB2 CYS A 47 -4.690 -0.169 -3.188 1.00 0.83 H new ATOM 0 HB3 CYS A 47 -3.421 -0.136 -1.980 1.00 0.83 H new ATOM 0 HG CYS A 47 -3.567 2.430 -3.171 1.00 0.79 H new ATOM 696 N ARG A 48 -4.234 -1.208 -5.871 1.00 0.90 N ATOM 697 CA ARG A 48 -4.341 -1.071 -7.350 1.00 1.09 C ATOM 698 C ARG A 48 -4.093 0.378 -7.829 1.00 1.31 C ATOM 699 O ARG A 48 -4.922 0.983 -8.511 1.00 1.43 O ATOM 700 CB ARG A 48 -5.621 -1.753 -7.884 1.00 1.32 C ATOM 701 CG ARG A 48 -5.379 -2.521 -9.201 1.00 1.90 C ATOM 702 CD ARG A 48 -5.075 -1.652 -10.434 1.00 3.75 C ATOM 703 NE ARG A 48 -6.275 -0.946 -10.924 1.00 4.72 N ATOM 704 CZ ARG A 48 -6.945 -1.187 -12.039 1.00 5.89 C ATOM 705 NH1 ARG A 48 -6.657 -2.127 -12.889 1.00 6.38 N ATOM 706 NH2 ARG A 48 -7.967 -0.456 -12.347 1.00 7.24 N ATOM 0 H ARG A 48 -5.132 -1.246 -5.388 1.00 0.90 H new ATOM 0 HA ARG A 48 -3.524 -1.625 -7.813 1.00 1.09 H new ATOM 0 HB2 ARG A 48 -6.002 -2.442 -7.131 1.00 1.32 H new ATOM 0 HB3 ARG A 48 -6.391 -0.998 -8.044 1.00 1.32 H new ATOM 0 HG2 ARG A 48 -4.548 -3.210 -9.051 1.00 1.90 H new ATOM 0 HG3 ARG A 48 -6.260 -3.126 -9.414 1.00 1.90 H new ATOM 0 HD2 ARG A 48 -4.304 -0.924 -10.183 1.00 3.75 H new ATOM 0 HD3 ARG A 48 -4.674 -2.280 -11.230 1.00 3.75 H new ATOM 0 HE ARG A 48 -6.627 -0.189 -10.338 1.00 4.72 H new ATOM 0 HH11 ARG A 48 -5.863 -2.744 -12.717 1.00 6.38 H new ATOM 0 HH12 ARG A 48 -7.225 -2.248 -13.728 1.00 6.38 H new ATOM 0 HH21 ARG A 48 -8.255 0.304 -11.731 1.00 7.24 H new ATOM 0 HH22 ARG A 48 -8.485 -0.640 -13.206 1.00 7.24 H new ATOM 720 N LEU A 49 -2.942 0.928 -7.436 1.00 1.90 N ATOM 721 CA LEU A 49 -2.459 2.283 -7.718 1.00 2.36 C ATOM 722 C LEU A 49 -1.966 2.455 -9.165 1.00 3.08 C ATOM 723 O LEU A 49 -1.207 1.626 -9.676 1.00 4.24 O ATOM 724 CB LEU A 49 -1.313 2.584 -6.727 1.00 3.45 C ATOM 725 CG LEU A 49 -0.634 3.962 -6.855 1.00 4.65 C ATOM 726 CD1 LEU A 49 -1.570 5.109 -6.474 1.00 4.69 C ATOM 727 CD2 LEU A 49 0.584 4.020 -5.939 1.00 6.07 C ATOM 0 H LEU A 49 -2.275 0.401 -6.872 1.00 1.90 H new ATOM 0 HA LEU A 49 -3.287 2.981 -7.597 1.00 2.36 H new ATOM 0 HB2 LEU A 49 -1.705 2.490 -5.714 1.00 3.45 H new ATOM 0 HB3 LEU A 49 -0.549 1.815 -6.846 1.00 3.45 H new ATOM 0 HG LEU A 49 -0.349 4.080 -7.900 1.00 4.65 H new ATOM 0 HD11 LEU A 49 -1.045 6.058 -6.581 1.00 4.69 H new ATOM 0 HD12 LEU A 49 -2.441 5.101 -7.129 1.00 4.69 H new ATOM 0 HD13 LEU A 49 -1.893 4.987 -5.440 1.00 4.69 H new ATOM 0 HD21 LEU A 49 1.062 4.995 -6.031 1.00 6.07 H new ATOM 0 HD22 LEU A 49 0.270 3.866 -4.907 1.00 6.07 H new ATOM 0 HD23 LEU A 49 1.291 3.241 -6.224 1.00 6.07 H new