USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 383 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 87 ASN : amide:sc= 1.64 K(o=2.2,f=-3.5!) USER MOD Set 1.2: A 89 HIS : no HE2:sc= 0.544 K(o=2.2,f=-2.6!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= 1.08 K(o=1.1,f=0) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.323 USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 163:sc= 1.26 (180deg=1.19) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -170:sc= 1.23 (180deg=1.19) USER MOD Single : A 110 LYS NZ :NH3+ 149:sc= 1.26 (180deg=0.886) USER MOD Single : A 118 SER OG : rot 180:sc= 0 USER MOD Single : A 121 THR OG1 : rot 180:sc= 0 USER MOD Single : A 125 HIS : no HD1:sc= -0.0383 K(o=-0.038,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 2.512 0.173 -1.225 1.00 1.00 N ATOM 2 CA ALA A 79 2.777 1.224 -2.254 1.00 1.00 C ATOM 3 C ALA A 79 3.803 2.256 -1.747 1.00 1.00 C ATOM 4 O ALA A 79 4.090 2.306 -0.553 1.00 1.00 O ATOM 5 CB ALA A 79 1.462 1.903 -2.700 1.00 1.00 C ATOM 0 HA ALA A 79 3.211 0.738 -3.128 1.00 1.00 H new ATOM 0 HB1 ALA A 79 1.681 2.664 -3.449 1.00 1.00 H new ATOM 0 HB2 ALA A 79 0.793 1.156 -3.127 1.00 1.00 H new ATOM 0 HB3 ALA A 79 0.983 2.369 -1.839 1.00 1.00 H new ATOM 11 N ARG A 80 4.336 3.121 -2.626 1.00 1.00 N ATOM 12 CA ARG A 80 5.384 4.143 -2.331 1.00 1.00 C ATOM 13 C ARG A 80 4.868 5.389 -1.573 1.00 1.00 C ATOM 14 O ARG A 80 5.314 6.510 -1.820 1.00 1.00 O ATOM 15 CB ARG A 80 6.141 4.490 -3.622 1.00 1.00 C ATOM 16 CG ARG A 80 6.855 3.254 -4.189 1.00 1.00 C ATOM 17 CD ARG A 80 7.737 3.611 -5.391 1.00 1.00 C ATOM 18 NE ARG A 80 8.437 2.422 -5.917 1.00 1.00 N ATOM 19 CZ ARG A 80 9.214 2.370 -6.986 1.00 1.00 C ATOM 20 NH1 ARG A 80 9.453 3.423 -7.720 1.00 1.00 N ATOM 21 NH2 ARG A 80 9.779 1.247 -7.341 1.00 1.00 N ATOM 0 H ARG A 80 4.045 3.137 -3.603 1.00 1.00 H new ATOM 0 HA ARG A 80 6.083 3.696 -1.625 1.00 1.00 H new ATOM 0 HB2 ARG A 80 5.444 4.884 -4.362 1.00 1.00 H new ATOM 0 HB3 ARG A 80 6.870 5.275 -3.421 1.00 1.00 H new ATOM 0 HG2 ARG A 80 7.467 2.798 -3.411 1.00 1.00 H new ATOM 0 HG3 ARG A 80 6.115 2.511 -4.488 1.00 1.00 H new ATOM 0 HD2 ARG A 80 7.123 4.051 -6.177 1.00 1.00 H new ATOM 0 HD3 ARG A 80 8.467 4.365 -5.097 1.00 1.00 H new ATOM 0 HE ARG A 80 8.308 1.551 -5.403 1.00 1.00 H new ATOM 0 HH11 ARG A 80 9.035 4.321 -7.475 1.00 1.00 H new ATOM 0 HH12 ARG A 80 10.057 3.348 -8.538 1.00 1.00 H new ATOM 0 HH21 ARG A 80 9.622 0.402 -6.792 1.00 1.00 H new ATOM 0 HH22 ARG A 80 10.377 1.216 -8.167 1.00 1.00 H new ATOM 35 N LYS A 81 3.901 5.204 -0.666 1.00 1.00 N ATOM 36 CA LYS A 81 3.318 6.247 0.207 1.00 1.00 C ATOM 37 C LYS A 81 4.353 6.836 1.177 1.00 1.00 C ATOM 38 O LYS A 81 5.331 6.191 1.556 1.00 1.00 O ATOM 39 CB LYS A 81 2.129 5.652 0.990 1.00 1.00 C ATOM 40 CG LYS A 81 0.871 5.510 0.119 1.00 1.00 C ATOM 41 CD LYS A 81 -0.252 4.795 0.891 1.00 1.00 C ATOM 42 CE LYS A 81 -1.482 4.484 0.022 1.00 1.00 C ATOM 43 NZ LYS A 81 -2.239 5.710 -0.372 1.00 1.00 N ATOM 0 H LYS A 81 3.482 4.288 -0.509 1.00 1.00 H new ATOM 0 HA LYS A 81 2.974 7.064 -0.428 1.00 1.00 H new ATOM 0 HB2 LYS A 81 2.408 4.675 1.383 1.00 1.00 H new ATOM 0 HB3 LYS A 81 1.906 6.288 1.846 1.00 1.00 H new ATOM 0 HG2 LYS A 81 0.530 6.496 -0.198 1.00 1.00 H new ATOM 0 HG3 LYS A 81 1.111 4.950 -0.785 1.00 1.00 H new ATOM 0 HD2 LYS A 81 0.136 3.865 1.306 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -0.558 5.416 1.733 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -1.162 3.956 -0.876 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -2.146 3.813 0.567 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -3.056 5.441 -0.956 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -2.571 6.203 0.482 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -1.618 6.342 -0.917 1.00 1.00 H new ATOM 57 N VAL A 82 4.096 8.074 1.599 1.00 1.00 N ATOM 58 CA VAL A 82 4.896 8.796 2.606 1.00 1.00 C ATOM 59 C VAL A 82 4.665 8.200 3.996 1.00 1.00 C ATOM 60 O VAL A 82 3.529 7.902 4.362 1.00 1.00 O ATOM 61 CB VAL A 82 4.524 10.295 2.611 1.00 1.00 C ATOM 62 CG1 VAL A 82 5.226 11.103 3.715 1.00 1.00 C ATOM 63 CG2 VAL A 82 4.877 10.936 1.263 1.00 1.00 C ATOM 0 H VAL A 82 3.310 8.621 1.247 1.00 1.00 H new ATOM 0 HA VAL A 82 5.950 8.693 2.348 1.00 1.00 H new ATOM 0 HB VAL A 82 3.451 10.326 2.801 1.00 1.00 H new ATOM 0 HG11 VAL A 82 4.916 12.146 3.656 1.00 1.00 H new ATOM 0 HG12 VAL A 82 4.955 10.699 4.690 1.00 1.00 H new ATOM 0 HG13 VAL A 82 6.306 11.038 3.583 1.00 1.00 H new ATOM 0 HG21 VAL A 82 4.609 11.992 1.281 1.00 1.00 H new ATOM 0 HG22 VAL A 82 5.947 10.836 1.082 1.00 1.00 H new ATOM 0 HG23 VAL A 82 4.326 10.436 0.467 1.00 1.00 H new ATOM 73 N LYS A 83 5.728 8.112 4.797 1.00 1.00 N ATOM 74 CA LYS A 83 5.697 7.790 6.227 1.00 1.00 C ATOM 75 C LYS A 83 6.147 9.021 7.012 1.00 1.00 C ATOM 76 O LYS A 83 7.247 9.537 6.805 1.00 1.00 O ATOM 77 CB LYS A 83 6.609 6.592 6.550 1.00 1.00 C ATOM 78 CG LYS A 83 5.966 5.253 6.174 1.00 1.00 C ATOM 79 CD LYS A 83 6.907 4.082 6.511 1.00 1.00 C ATOM 80 CE LYS A 83 6.152 2.744 6.452 1.00 1.00 C ATOM 81 NZ LYS A 83 7.066 1.578 6.656 1.00 1.00 N ATOM 0 H LYS A 83 6.675 8.270 4.453 1.00 1.00 H new ATOM 0 HA LYS A 83 4.681 7.513 6.509 1.00 1.00 H new ATOM 0 HB2 LYS A 83 7.553 6.702 6.015 1.00 1.00 H new ATOM 0 HB3 LYS A 83 6.844 6.594 7.614 1.00 1.00 H new ATOM 0 HG2 LYS A 83 5.024 5.134 6.709 1.00 1.00 H new ATOM 0 HG3 LYS A 83 5.732 5.243 5.109 1.00 1.00 H new ATOM 0 HD2 LYS A 83 7.741 4.066 5.810 1.00 1.00 H new ATOM 0 HD3 LYS A 83 7.330 4.223 7.506 1.00 1.00 H new ATOM 0 HE2 LYS A 83 5.373 2.733 7.215 1.00 1.00 H new ATOM 0 HE3 LYS A 83 5.654 2.650 5.487 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 6.518 0.695 6.609 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 7.794 1.574 5.913 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 7.522 1.653 7.588 1.00 1.00 H new ATOM 95 N GLN A 84 5.279 9.501 7.892 1.00 1.00 N ATOM 96 CA GLN A 84 5.599 10.514 8.892 1.00 1.00 C ATOM 97 C GLN A 84 6.150 9.794 10.131 1.00 1.00 C ATOM 98 O GLN A 84 5.729 8.685 10.453 1.00 1.00 O ATOM 99 CB GLN A 84 4.326 11.321 9.209 1.00 1.00 C ATOM 100 CG GLN A 84 4.554 12.498 10.171 1.00 1.00 C ATOM 101 CD GLN A 84 3.262 13.271 10.424 1.00 1.00 C ATOM 102 OE1 GLN A 84 2.536 13.025 11.381 1.00 1.00 O ATOM 103 NE2 GLN A 84 2.904 14.232 9.598 1.00 1.00 N ATOM 0 H GLN A 84 4.308 9.190 7.932 1.00 1.00 H new ATOM 0 HA GLN A 84 6.352 11.215 8.533 1.00 1.00 H new ATOM 0 HB2 GLN A 84 3.909 11.703 8.277 1.00 1.00 H new ATOM 0 HB3 GLN A 84 3.582 10.651 9.641 1.00 1.00 H new ATOM 0 HG2 GLN A 84 4.948 12.126 11.117 1.00 1.00 H new ATOM 0 HG3 GLN A 84 5.305 13.169 9.755 1.00 1.00 H new ATOM 0 HE21 GLN A 84 3.489 14.458 8.794 1.00 1.00 H new ATOM 0 HE22 GLN A 84 2.041 14.751 9.762 1.00 1.00 H new ATOM 112 N TYR A 85 7.077 10.431 10.836 1.00 1.00 N ATOM 113 CA TYR A 85 7.660 9.950 12.089 1.00 1.00 C ATOM 114 C TYR A 85 7.712 11.107 13.092 1.00 1.00 C ATOM 115 O TYR A 85 7.939 12.251 12.697 1.00 1.00 O ATOM 116 CB TYR A 85 9.088 9.427 11.847 1.00 1.00 C ATOM 117 CG TYR A 85 9.231 8.207 10.954 1.00 1.00 C ATOM 118 CD1 TYR A 85 9.239 8.343 9.550 1.00 1.00 C ATOM 119 CD2 TYR A 85 9.451 6.943 11.534 1.00 1.00 C ATOM 120 CE1 TYR A 85 9.467 7.218 8.735 1.00 1.00 C ATOM 121 CE2 TYR A 85 9.693 5.821 10.722 1.00 1.00 C ATOM 122 CZ TYR A 85 9.701 5.954 9.320 1.00 1.00 C ATOM 123 OH TYR A 85 9.948 4.864 8.545 1.00 1.00 O ATOM 0 H TYR A 85 7.459 11.330 10.543 1.00 1.00 H new ATOM 0 HA TYR A 85 7.046 9.139 12.480 1.00 1.00 H new ATOM 0 HB2 TYR A 85 9.676 10.236 11.413 1.00 1.00 H new ATOM 0 HB3 TYR A 85 9.532 9.193 12.815 1.00 1.00 H new ATOM 0 HD1 TYR A 85 9.070 9.310 9.100 1.00 1.00 H new ATOM 0 HD2 TYR A 85 9.434 6.835 12.608 1.00 1.00 H new ATOM 0 HE1 TYR A 85 9.463 7.322 7.660 1.00 1.00 H new ATOM 0 HE2 TYR A 85 9.873 4.857 11.174 1.00 1.00 H new ATOM 0 HH TYR A 85 10.087 4.081 9.117 1.00 1.00 H new ATOM 133 N LYS A 86 7.569 10.803 14.385 1.00 1.00 N ATOM 134 CA LYS A 86 7.676 11.762 15.496 1.00 1.00 C ATOM 135 C LYS A 86 8.624 11.221 16.563 1.00 1.00 C ATOM 136 O LYS A 86 8.535 10.049 16.916 1.00 1.00 O ATOM 137 CB LYS A 86 6.274 12.024 16.076 1.00 1.00 C ATOM 138 CG LYS A 86 6.265 13.066 17.209 1.00 1.00 C ATOM 139 CD LYS A 86 4.829 13.402 17.633 1.00 1.00 C ATOM 140 CE LYS A 86 4.829 14.446 18.761 1.00 1.00 C ATOM 141 NZ LYS A 86 3.441 14.788 19.186 1.00 1.00 N ATOM 0 H LYS A 86 7.369 9.854 14.701 1.00 1.00 H new ATOM 0 HA LYS A 86 8.085 12.705 15.134 1.00 1.00 H new ATOM 0 HB2 LYS A 86 5.616 12.363 15.276 1.00 1.00 H new ATOM 0 HB3 LYS A 86 5.863 11.087 16.451 1.00 1.00 H new ATOM 0 HG2 LYS A 86 6.821 12.683 18.065 1.00 1.00 H new ATOM 0 HG3 LYS A 86 6.772 13.972 16.879 1.00 1.00 H new ATOM 0 HD2 LYS A 86 4.271 13.783 16.778 1.00 1.00 H new ATOM 0 HD3 LYS A 86 4.322 12.497 17.967 1.00 1.00 H new ATOM 0 HE2 LYS A 86 5.388 14.062 19.614 1.00 1.00 H new ATOM 0 HE3 LYS A 86 5.341 15.348 18.424 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 3.476 15.495 19.948 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 2.916 15.177 18.377 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 2.962 13.931 19.530 1.00 1.00 H new ATOM 155 N ASN A 87 9.488 12.080 17.101 1.00 1.00 N ATOM 156 CA ASN A 87 10.449 11.730 18.152 1.00 1.00 C ATOM 157 C ASN A 87 10.072 12.415 19.479 1.00 1.00 C ATOM 158 O ASN A 87 10.506 13.540 19.733 1.00 1.00 O ATOM 159 CB ASN A 87 11.879 12.055 17.685 1.00 1.00 C ATOM 160 CG ASN A 87 12.942 11.492 18.619 1.00 1.00 C ATOM 161 OD1 ASN A 87 12.673 11.006 19.712 1.00 1.00 O ATOM 162 ND2 ASN A 87 14.184 11.501 18.202 1.00 1.00 N ATOM 0 H ASN A 87 9.543 13.058 16.815 1.00 1.00 H new ATOM 0 HA ASN A 87 10.414 10.657 18.342 1.00 1.00 H new ATOM 0 HB2 ASN A 87 12.031 11.652 16.683 1.00 1.00 H new ATOM 0 HB3 ASN A 87 11.998 13.136 17.615 1.00 1.00 H new ATOM 0 HD21 ASN A 87 14.921 11.105 18.786 1.00 1.00 H new ATOM 0 HD22 ASN A 87 14.414 11.904 17.294 1.00 1.00 H new ATOM 169 N PRO A 88 9.278 11.770 20.361 1.00 1.00 N ATOM 170 CA PRO A 88 8.813 12.385 21.612 1.00 1.00 C ATOM 171 C PRO A 88 9.933 12.771 22.602 1.00 1.00 C ATOM 172 O PRO A 88 9.693 13.560 23.518 1.00 1.00 O ATOM 173 CB PRO A 88 7.816 11.384 22.213 1.00 1.00 C ATOM 174 CG PRO A 88 8.221 10.043 21.600 1.00 1.00 C ATOM 175 CD PRO A 88 8.707 10.438 20.209 1.00 1.00 C ATOM 0 HA PRO A 88 8.352 13.349 21.399 1.00 1.00 H new ATOM 0 HB2 PRO A 88 7.881 11.361 23.301 1.00 1.00 H new ATOM 0 HB3 PRO A 88 6.788 11.644 21.960 1.00 1.00 H new ATOM 0 HG2 PRO A 88 9.005 9.555 22.178 1.00 1.00 H new ATOM 0 HG3 PRO A 88 7.381 9.350 21.553 1.00 1.00 H new ATOM 0 HD2 PRO A 88 9.450 9.732 19.838 1.00 1.00 H new ATOM 0 HD3 PRO A 88 7.886 10.442 19.493 1.00 1.00 H new ATOM 183 N HIS A 89 11.164 12.272 22.404 1.00 1.00 N ATOM 184 CA HIS A 89 12.358 12.647 23.187 1.00 1.00 C ATOM 185 C HIS A 89 12.842 14.084 22.921 1.00 1.00 C ATOM 186 O HIS A 89 13.498 14.675 23.778 1.00 1.00 O ATOM 187 CB HIS A 89 13.487 11.635 22.917 1.00 1.00 C ATOM 188 CG HIS A 89 13.036 10.207 23.076 1.00 1.00 C ATOM 189 ND1 HIS A 89 12.681 9.350 22.047 1.00 1.00 N ATOM 190 CD2 HIS A 89 12.826 9.560 24.261 1.00 1.00 C ATOM 191 CE1 HIS A 89 12.257 8.195 22.606 1.00 1.00 C ATOM 192 NE2 HIS A 89 12.345 8.302 23.950 1.00 1.00 N ATOM 0 H HIS A 89 11.364 11.582 21.680 1.00 1.00 H new ATOM 0 HA HIS A 89 12.072 12.620 24.239 1.00 1.00 H new ATOM 0 HB2 HIS A 89 13.867 11.782 21.906 1.00 1.00 H new ATOM 0 HB3 HIS A 89 14.314 11.829 23.600 1.00 1.00 H new ATOM 0 HD1 HIS A 89 12.731 9.554 21.049 1.00 1.00 H new ATOM 0 HD2 HIS A 89 13.002 9.955 25.250 1.00 1.00 H new ATOM 0 HE1 HIS A 89 11.905 7.328 22.067 1.00 1.00 H new ATOM 201 N THR A 90 12.509 14.649 21.755 1.00 1.00 N ATOM 202 CA THR A 90 12.938 15.993 21.308 1.00 1.00 C ATOM 203 C THR A 90 11.777 16.891 20.857 1.00 1.00 C ATOM 204 O THR A 90 11.918 18.115 20.855 1.00 1.00 O ATOM 205 CB THR A 90 13.930 15.876 20.139 1.00 1.00 C ATOM 206 OG1 THR A 90 13.275 15.306 19.029 1.00 1.00 O ATOM 207 CG2 THR A 90 15.119 14.973 20.458 1.00 1.00 C ATOM 0 H THR A 90 11.917 14.176 21.072 1.00 1.00 H new ATOM 0 HA THR A 90 13.402 16.456 22.179 1.00 1.00 H new ATOM 0 HB THR A 90 14.293 16.884 19.940 1.00 1.00 H new ATOM 0 HG1 THR A 90 13.904 15.231 18.281 1.00 1.00 H new ATOM 0 HG21 THR A 90 15.784 14.929 19.596 1.00 1.00 H new ATOM 0 HG22 THR A 90 15.661 15.374 21.314 1.00 1.00 H new ATOM 0 HG23 THR A 90 14.762 13.970 20.692 1.00 1.00 H new ATOM 215 N GLY A 91 10.636 16.301 20.484 1.00 1.00 N ATOM 216 CA GLY A 91 9.453 16.988 19.950 1.00 1.00 C ATOM 217 C GLY A 91 9.416 17.061 18.415 1.00 1.00 C ATOM 218 O GLY A 91 8.433 17.543 17.850 1.00 1.00 O ATOM 0 H GLY A 91 10.505 15.291 20.548 1.00 1.00 H new ATOM 0 HA2 GLY A 91 8.558 16.475 20.301 1.00 1.00 H new ATOM 0 HA3 GLY A 91 9.420 18.000 20.353 1.00 1.00 H new ATOM 222 N GLU A 92 10.470 16.605 17.728 1.00 1.00 N ATOM 223 CA GLU A 92 10.579 16.639 16.265 1.00 1.00 C ATOM 224 C GLU A 92 9.579 15.749 15.516 1.00 1.00 C ATOM 225 O GLU A 92 9.192 14.680 15.981 1.00 1.00 O ATOM 226 CB GLU A 92 11.992 16.219 15.838 1.00 1.00 C ATOM 227 CG GLU A 92 12.848 17.448 15.583 1.00 1.00 C ATOM 228 CD GLU A 92 14.341 17.096 15.425 1.00 1.00 C ATOM 229 OE1 GLU A 92 14.989 16.715 16.432 1.00 1.00 O ATOM 230 OE2 GLU A 92 14.884 17.228 14.299 1.00 1.00 O ATOM 0 H GLU A 92 11.286 16.194 18.182 1.00 1.00 H new ATOM 0 HA GLU A 92 10.350 17.670 15.994 1.00 1.00 H new ATOM 0 HB2 GLU A 92 12.447 15.604 16.614 1.00 1.00 H new ATOM 0 HB3 GLU A 92 11.941 15.608 14.937 1.00 1.00 H new ATOM 0 HG2 GLU A 92 12.498 17.952 14.682 1.00 1.00 H new ATOM 0 HG3 GLU A 92 12.727 18.150 16.408 1.00 1.00 H new ATOM 237 N VAL A 93 9.275 16.159 14.280 1.00 1.00 N ATOM 238 CA VAL A 93 8.509 15.422 13.272 1.00 1.00 C ATOM 239 C VAL A 93 9.225 15.523 11.921 1.00 1.00 C ATOM 240 O VAL A 93 9.734 16.586 11.558 1.00 1.00 O ATOM 241 CB VAL A 93 7.100 16.025 13.137 1.00 1.00 C ATOM 242 CG1 VAL A 93 6.201 15.225 12.184 1.00 1.00 C ATOM 243 CG2 VAL A 93 6.395 16.142 14.490 1.00 1.00 C ATOM 0 H VAL A 93 9.576 17.071 13.937 1.00 1.00 H new ATOM 0 HA VAL A 93 8.428 14.379 13.577 1.00 1.00 H new ATOM 0 HB VAL A 93 7.255 17.020 12.719 1.00 1.00 H new ATOM 0 HG11 VAL A 93 5.220 15.696 12.128 1.00 1.00 H new ATOM 0 HG12 VAL A 93 6.651 15.204 11.191 1.00 1.00 H new ATOM 0 HG13 VAL A 93 6.093 14.206 12.555 1.00 1.00 H new ATOM 0 HG21 VAL A 93 5.404 16.572 14.348 1.00 1.00 H new ATOM 0 HG22 VAL A 93 6.300 15.153 14.938 1.00 1.00 H new ATOM 0 HG23 VAL A 93 6.978 16.784 15.150 1.00 1.00 H new ATOM 253 N ILE A 94 9.219 14.430 11.157 1.00 1.00 N ATOM 254 CA ILE A 94 9.769 14.325 9.799 1.00 1.00 C ATOM 255 C ILE A 94 8.865 13.463 8.916 1.00 1.00 C ATOM 256 O ILE A 94 8.047 12.683 9.400 1.00 1.00 O ATOM 257 CB ILE A 94 11.215 13.759 9.804 1.00 1.00 C ATOM 258 CG1 ILE A 94 11.284 12.362 10.460 1.00 1.00 C ATOM 259 CG2 ILE A 94 12.183 14.762 10.451 1.00 1.00 C ATOM 260 CD1 ILE A 94 12.664 11.695 10.438 1.00 1.00 C ATOM 0 H ILE A 94 8.813 13.552 11.480 1.00 1.00 H new ATOM 0 HA ILE A 94 9.809 15.333 9.386 1.00 1.00 H new ATOM 0 HB ILE A 94 11.530 13.620 8.770 1.00 1.00 H new ATOM 0 HG12 ILE A 94 10.957 12.449 11.496 1.00 1.00 H new ATOM 0 HG13 ILE A 94 10.574 11.707 9.956 1.00 1.00 H new ATOM 0 HG21 ILE A 94 13.192 14.349 10.446 1.00 1.00 H new ATOM 0 HG22 ILE A 94 12.170 15.695 9.888 1.00 1.00 H new ATOM 0 HG23 ILE A 94 11.875 14.954 11.479 1.00 1.00 H new ATOM 0 HD11 ILE A 94 12.605 10.720 10.922 1.00 1.00 H new ATOM 0 HD12 ILE A 94 12.990 11.568 9.406 1.00 1.00 H new ATOM 0 HD13 ILE A 94 13.380 12.322 10.970 1.00 1.00 H new ATOM 272 N GLU A 95 9.069 13.566 7.609 1.00 1.00 N ATOM 273 CA GLU A 95 8.378 12.801 6.560 1.00 1.00 C ATOM 274 C GLU A 95 9.352 12.363 5.455 1.00 1.00 C ATOM 275 O GLU A 95 10.212 13.133 5.020 1.00 1.00 O ATOM 276 CB GLU A 95 7.253 13.657 5.948 1.00 1.00 C ATOM 277 CG GLU A 95 6.011 13.695 6.843 1.00 1.00 C ATOM 278 CD GLU A 95 4.961 14.734 6.401 1.00 1.00 C ATOM 279 OE1 GLU A 95 4.871 15.077 5.197 1.00 1.00 O ATOM 280 OE2 GLU A 95 4.198 15.193 7.286 1.00 1.00 O ATOM 0 H GLU A 95 9.754 14.216 7.225 1.00 1.00 H new ATOM 0 HA GLU A 95 7.955 11.906 7.016 1.00 1.00 H new ATOM 0 HB2 GLU A 95 7.616 14.672 5.788 1.00 1.00 H new ATOM 0 HB3 GLU A 95 6.984 13.257 4.971 1.00 1.00 H new ATOM 0 HG2 GLU A 95 5.550 12.707 6.852 1.00 1.00 H new ATOM 0 HG3 GLU A 95 6.318 13.914 7.866 1.00 1.00 H new ATOM 287 N THR A 96 9.197 11.122 4.990 1.00 1.00 N ATOM 288 CA THR A 96 9.981 10.514 3.894 1.00 1.00 C ATOM 289 C THR A 96 9.156 9.447 3.157 1.00 1.00 C ATOM 290 O THR A 96 8.190 8.921 3.707 1.00 1.00 O ATOM 291 CB THR A 96 11.309 9.947 4.440 1.00 1.00 C ATOM 292 OG1 THR A 96 11.948 9.159 3.455 1.00 1.00 O ATOM 293 CG2 THR A 96 11.154 9.052 5.671 1.00 1.00 C ATOM 0 H THR A 96 8.500 10.484 5.374 1.00 1.00 H new ATOM 0 HA THR A 96 10.226 11.285 3.164 1.00 1.00 H new ATOM 0 HB THR A 96 11.888 10.827 4.719 1.00 1.00 H new ATOM 0 HG1 THR A 96 12.790 8.807 3.813 1.00 1.00 H new ATOM 0 HG21 THR A 96 12.134 8.697 5.988 1.00 1.00 H new ATOM 0 HG22 THR A 96 10.695 9.621 6.479 1.00 1.00 H new ATOM 0 HG23 THR A 96 10.522 8.199 5.424 1.00 1.00 H new ATOM 301 N LYS A 97 9.528 9.098 1.918 1.00 1.00 N ATOM 302 CA LYS A 97 8.952 7.965 1.155 1.00 1.00 C ATOM 303 C LYS A 97 9.654 6.619 1.428 1.00 1.00 C ATOM 304 O LYS A 97 9.248 5.597 0.873 1.00 1.00 O ATOM 305 CB LYS A 97 8.948 8.316 -0.346 1.00 1.00 C ATOM 306 CG LYS A 97 7.976 9.469 -0.651 1.00 1.00 C ATOM 307 CD LYS A 97 7.978 9.898 -2.126 1.00 1.00 C ATOM 308 CE LYS A 97 7.414 8.819 -3.065 1.00 1.00 C ATOM 309 NZ LYS A 97 7.341 9.303 -4.474 1.00 1.00 N ATOM 0 H LYS A 97 10.251 9.600 1.402 1.00 1.00 H new ATOM 0 HA LYS A 97 7.928 7.820 1.498 1.00 1.00 H new ATOM 0 HB2 LYS A 97 9.954 8.594 -0.659 1.00 1.00 H new ATOM 0 HB3 LYS A 97 8.666 7.437 -0.926 1.00 1.00 H new ATOM 0 HG2 LYS A 97 6.967 9.167 -0.370 1.00 1.00 H new ATOM 0 HG3 LYS A 97 8.236 10.327 -0.031 1.00 1.00 H new ATOM 0 HD2 LYS A 97 7.391 10.810 -2.235 1.00 1.00 H new ATOM 0 HD3 LYS A 97 8.998 10.138 -2.428 1.00 1.00 H new ATOM 0 HE2 LYS A 97 8.042 7.929 -3.017 1.00 1.00 H new ATOM 0 HE3 LYS A 97 6.420 8.526 -2.728 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.956 8.550 -5.080 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 6.722 10.137 -4.523 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 8.294 9.559 -4.803 1.00 1.00 H new ATOM 323 N GLY A 98 10.701 6.611 2.265 1.00 1.00 N ATOM 324 CA GLY A 98 11.441 5.408 2.687 1.00 1.00 C ATOM 325 C GLY A 98 12.913 5.359 2.239 1.00 1.00 C ATOM 326 O GLY A 98 13.573 4.337 2.441 1.00 1.00 O ATOM 0 H GLY A 98 11.069 7.466 2.681 1.00 1.00 H new ATOM 0 HA2 GLY A 98 11.405 5.341 3.774 1.00 1.00 H new ATOM 0 HA3 GLY A 98 10.929 4.529 2.296 1.00 1.00 H new ATOM 330 N GLY A 99 13.427 6.429 1.619 1.00 1.00 N ATOM 331 CA GLY A 99 14.826 6.539 1.179 1.00 1.00 C ATOM 332 C GLY A 99 15.828 6.776 2.319 1.00 1.00 C ATOM 333 O GLY A 99 15.459 6.887 3.492 1.00 1.00 O ATOM 0 H GLY A 99 12.873 7.258 1.405 1.00 1.00 H new ATOM 0 HA2 GLY A 99 15.102 5.626 0.652 1.00 1.00 H new ATOM 0 HA3 GLY A 99 14.907 7.357 0.463 1.00 1.00 H new ATOM 337 N ASN A 100 17.116 6.867 1.969 1.00 1.00 N ATOM 338 CA ASN A 100 18.227 7.170 2.884 1.00 1.00 C ATOM 339 C ASN A 100 18.134 8.606 3.460 1.00 1.00 C ATOM 340 O ASN A 100 18.743 9.544 2.940 1.00 1.00 O ATOM 341 CB ASN A 100 19.554 6.896 2.145 1.00 1.00 C ATOM 342 CG ASN A 100 20.791 7.107 3.012 1.00 1.00 C ATOM 343 OD1 ASN A 100 20.749 7.089 4.235 1.00 1.00 O ATOM 344 ND2 ASN A 100 21.937 7.311 2.403 1.00 1.00 N ATOM 0 H ASN A 100 17.426 6.727 1.007 1.00 1.00 H new ATOM 0 HA ASN A 100 18.174 6.520 3.757 1.00 1.00 H new ATOM 0 HB2 ASN A 100 19.550 5.870 1.776 1.00 1.00 H new ATOM 0 HB3 ASN A 100 19.616 7.548 1.273 1.00 1.00 H new ATOM 0 HD21 ASN A 100 22.787 7.453 2.949 1.00 1.00 H new ATOM 0 HD22 ASN A 100 21.977 7.327 1.384 1.00 1.00 H new ATOM 351 N HIS A 101 17.349 8.780 4.533 1.00 1.00 N ATOM 352 CA HIS A 101 17.032 10.076 5.158 1.00 1.00 C ATOM 353 C HIS A 101 17.793 10.226 6.485 1.00 1.00 C ATOM 354 O HIS A 101 17.317 9.777 7.526 1.00 1.00 O ATOM 355 CB HIS A 101 15.496 10.189 5.294 1.00 1.00 C ATOM 356 CG HIS A 101 15.026 11.578 5.660 1.00 1.00 C ATOM 357 ND1 HIS A 101 14.788 12.059 6.936 1.00 1.00 N ATOM 358 CD2 HIS A 101 14.789 12.600 4.784 1.00 1.00 C ATOM 359 CE1 HIS A 101 14.459 13.367 6.842 1.00 1.00 C ATOM 360 NE2 HIS A 101 14.440 13.709 5.536 1.00 1.00 N ATOM 0 H HIS A 101 16.901 7.996 5.007 1.00 1.00 H new ATOM 0 HA HIS A 101 17.365 10.909 4.539 1.00 1.00 H new ATOM 0 HB2 HIS A 101 15.033 9.893 4.353 1.00 1.00 H new ATOM 0 HB3 HIS A 101 15.153 9.486 6.053 1.00 1.00 H new ATOM 0 HD2 HIS A 101 14.861 12.552 3.707 1.00 1.00 H new ATOM 0 HE1 HIS A 101 14.247 14.026 7.671 1.00 1.00 H new ATOM 0 HE2 HIS A 101 14.207 14.630 5.165 1.00 1.00 H new ATOM 369 N LYS A 102 18.969 10.860 6.452 1.00 1.00 N ATOM 370 CA LYS A 102 19.965 11.009 7.551 1.00 1.00 C ATOM 371 C LYS A 102 19.375 11.213 8.953 1.00 1.00 C ATOM 372 O LYS A 102 19.738 10.488 9.875 1.00 1.00 O ATOM 373 CB LYS A 102 20.925 12.141 7.113 1.00 1.00 C ATOM 374 CG LYS A 102 21.996 12.623 8.108 1.00 1.00 C ATOM 375 CD LYS A 102 22.905 11.516 8.667 1.00 1.00 C ATOM 376 CE LYS A 102 24.272 12.042 9.148 1.00 1.00 C ATOM 377 NZ LYS A 102 24.174 13.202 10.080 1.00 1.00 N ATOM 0 H LYS A 102 19.286 11.321 5.599 1.00 1.00 H new ATOM 0 HA LYS A 102 20.498 10.067 7.683 1.00 1.00 H new ATOM 0 HB2 LYS A 102 21.437 11.810 6.210 1.00 1.00 H new ATOM 0 HB3 LYS A 102 20.317 13.003 6.837 1.00 1.00 H new ATOM 0 HG2 LYS A 102 22.619 13.370 7.616 1.00 1.00 H new ATOM 0 HG3 LYS A 102 21.500 13.121 8.941 1.00 1.00 H new ATOM 0 HD2 LYS A 102 22.399 11.024 9.497 1.00 1.00 H new ATOM 0 HD3 LYS A 102 23.063 10.761 7.897 1.00 1.00 H new ATOM 0 HE2 LYS A 102 24.808 11.233 9.644 1.00 1.00 H new ATOM 0 HE3 LYS A 102 24.865 12.333 8.281 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 25.077 13.321 10.582 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 23.962 14.065 9.539 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 23.415 13.030 10.770 1.00 1.00 H new ATOM 391 N THR A 103 18.408 12.114 9.104 1.00 1.00 N ATOM 392 CA THR A 103 17.728 12.397 10.391 1.00 1.00 C ATOM 393 C THR A 103 16.986 11.179 10.959 1.00 1.00 C ATOM 394 O THR A 103 17.047 10.925 12.156 1.00 1.00 O ATOM 395 CB THR A 103 16.757 13.580 10.214 1.00 1.00 C ATOM 396 OG1 THR A 103 17.445 14.663 9.614 1.00 1.00 O ATOM 397 CG2 THR A 103 16.136 14.088 11.512 1.00 1.00 C ATOM 0 H THR A 103 18.061 12.683 8.332 1.00 1.00 H new ATOM 0 HA THR A 103 18.502 12.653 11.115 1.00 1.00 H new ATOM 0 HB THR A 103 15.945 13.202 9.593 1.00 1.00 H new ATOM 0 HG1 THR A 103 16.830 15.417 9.498 1.00 1.00 H new ATOM 0 HG21 THR A 103 15.467 14.920 11.294 1.00 1.00 H new ATOM 0 HG22 THR A 103 15.573 13.284 11.985 1.00 1.00 H new ATOM 0 HG23 THR A 103 16.924 14.423 12.186 1.00 1.00 H new ATOM 405 N LEU A 104 16.347 10.370 10.098 1.00 1.00 N ATOM 406 CA LEU A 104 15.691 9.121 10.505 1.00 1.00 C ATOM 407 C LEU A 104 16.751 8.087 10.895 1.00 1.00 C ATOM 408 O LEU A 104 16.630 7.453 11.935 1.00 1.00 O ATOM 409 CB LEU A 104 14.805 8.599 9.351 1.00 1.00 C ATOM 410 CG LEU A 104 13.957 7.363 9.712 1.00 1.00 C ATOM 411 CD1 LEU A 104 12.862 7.698 10.720 1.00 1.00 C ATOM 412 CD2 LEU A 104 13.282 6.800 8.464 1.00 1.00 C ATOM 0 H LEU A 104 16.272 10.566 9.100 1.00 1.00 H new ATOM 0 HA LEU A 104 15.054 9.304 11.371 1.00 1.00 H new ATOM 0 HB2 LEU A 104 14.140 9.400 9.028 1.00 1.00 H new ATOM 0 HB3 LEU A 104 15.442 8.352 8.502 1.00 1.00 H new ATOM 0 HG LEU A 104 14.639 6.634 10.149 1.00 1.00 H new ATOM 0 HD11 LEU A 104 12.289 6.799 10.946 1.00 1.00 H new ATOM 0 HD12 LEU A 104 13.314 8.080 11.635 1.00 1.00 H new ATOM 0 HD13 LEU A 104 12.200 8.455 10.300 1.00 1.00 H new ATOM 0 HD21 LEU A 104 12.687 5.928 8.734 1.00 1.00 H new ATOM 0 HD22 LEU A 104 12.634 7.560 8.026 1.00 1.00 H new ATOM 0 HD23 LEU A 104 14.042 6.510 7.739 1.00 1.00 H new ATOM 424 N LYS A 105 17.825 7.950 10.102 1.00 1.00 N ATOM 425 CA LYS A 105 18.938 7.029 10.395 1.00 1.00 C ATOM 426 C LYS A 105 19.559 7.293 11.759 1.00 1.00 C ATOM 427 O LYS A 105 19.771 6.361 12.530 1.00 1.00 O ATOM 428 CB LYS A 105 19.999 7.119 9.288 1.00 1.00 C ATOM 429 CG LYS A 105 20.811 5.817 9.190 1.00 1.00 C ATOM 430 CD LYS A 105 21.857 5.835 8.065 1.00 1.00 C ATOM 431 CE LYS A 105 23.057 6.742 8.386 1.00 1.00 C ATOM 432 NZ LYS A 105 24.119 6.634 7.344 1.00 1.00 N ATOM 0 H LYS A 105 17.948 8.476 9.237 1.00 1.00 H new ATOM 0 HA LYS A 105 18.532 6.018 10.422 1.00 1.00 H new ATOM 0 HB2 LYS A 105 19.515 7.322 8.333 1.00 1.00 H new ATOM 0 HB3 LYS A 105 20.669 7.955 9.490 1.00 1.00 H new ATOM 0 HG2 LYS A 105 21.313 5.638 10.141 1.00 1.00 H new ATOM 0 HG3 LYS A 105 20.128 4.983 9.028 1.00 1.00 H new ATOM 0 HD2 LYS A 105 22.211 4.820 7.887 1.00 1.00 H new ATOM 0 HD3 LYS A 105 21.387 6.174 7.142 1.00 1.00 H new ATOM 0 HE2 LYS A 105 22.723 7.777 8.460 1.00 1.00 H new ATOM 0 HE3 LYS A 105 23.470 6.470 9.357 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 24.913 7.258 7.592 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 24.455 5.651 7.291 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 23.731 6.917 6.422 1.00 1.00 H new ATOM 446 N GLU A 106 19.762 8.568 12.088 1.00 1.00 N ATOM 447 CA GLU A 106 20.209 8.971 13.419 1.00 1.00 C ATOM 448 C GLU A 106 19.255 8.524 14.526 1.00 1.00 C ATOM 449 O GLU A 106 19.699 8.017 15.552 1.00 1.00 O ATOM 450 CB GLU A 106 20.396 10.491 13.487 1.00 1.00 C ATOM 451 CG GLU A 106 21.804 10.860 13.041 1.00 1.00 C ATOM 452 CD GLU A 106 22.084 12.360 13.229 1.00 1.00 C ATOM 453 OE1 GLU A 106 21.974 12.855 14.379 1.00 1.00 O ATOM 454 OE2 GLU A 106 22.457 13.030 12.235 1.00 1.00 O ATOM 0 H GLU A 106 19.622 9.346 11.443 1.00 1.00 H new ATOM 0 HA GLU A 106 21.163 8.472 13.587 1.00 1.00 H new ATOM 0 HB2 GLU A 106 19.662 10.985 12.850 1.00 1.00 H new ATOM 0 HB3 GLU A 106 20.224 10.842 14.504 1.00 1.00 H new ATOM 0 HG2 GLU A 106 22.530 10.280 13.610 1.00 1.00 H new ATOM 0 HG3 GLU A 106 21.935 10.594 11.992 1.00 1.00 H new ATOM 461 N TRP A 107 17.950 8.667 14.313 1.00 1.00 N ATOM 462 CA TRP A 107 16.948 8.208 15.276 1.00 1.00 C ATOM 463 C TRP A 107 16.960 6.680 15.430 1.00 1.00 C ATOM 464 O TRP A 107 16.917 6.186 16.554 1.00 1.00 O ATOM 465 CB TRP A 107 15.554 8.741 14.912 1.00 1.00 C ATOM 466 CG TRP A 107 15.361 10.233 14.936 1.00 1.00 C ATOM 467 CD1 TRP A 107 16.289 11.158 15.279 1.00 1.00 C ATOM 468 CD2 TRP A 107 14.165 11.001 14.581 1.00 1.00 C ATOM 469 NE1 TRP A 107 15.762 12.428 15.166 1.00 1.00 N ATOM 470 CE2 TRP A 107 14.463 12.390 14.724 1.00 1.00 C ATOM 471 CE3 TRP A 107 12.853 10.675 14.162 1.00 1.00 C ATOM 472 CZ2 TRP A 107 13.534 13.395 14.441 1.00 1.00 C ATOM 473 CZ3 TRP A 107 11.895 11.683 13.920 1.00 1.00 C ATOM 474 CH2 TRP A 107 12.237 13.043 14.046 1.00 1.00 C ATOM 0 H TRP A 107 17.558 9.100 13.477 1.00 1.00 H new ATOM 0 HA TRP A 107 17.212 8.618 16.251 1.00 1.00 H new ATOM 0 HB2 TRP A 107 15.306 8.384 13.912 1.00 1.00 H new ATOM 0 HB3 TRP A 107 14.833 8.296 15.597 1.00 1.00 H new ATOM 0 HD1 TRP A 107 17.297 10.934 15.596 1.00 1.00 H new ATOM 0 HE1 TRP A 107 16.272 13.284 15.383 1.00 1.00 H new ATOM 0 HE3 TRP A 107 12.581 9.639 14.025 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 13.814 14.435 14.526 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 10.890 11.408 13.635 1.00 1.00 H new ATOM 0 HH2 TRP A 107 11.505 13.809 13.840 1.00 1.00 H new ATOM 485 N LYS A 108 17.094 5.919 14.332 1.00 1.00 N ATOM 486 CA LYS A 108 17.205 4.445 14.365 1.00 1.00 C ATOM 487 C LYS A 108 18.451 4.017 15.145 1.00 1.00 C ATOM 488 O LYS A 108 18.378 3.110 15.966 1.00 1.00 O ATOM 489 CB LYS A 108 17.206 3.857 12.934 1.00 1.00 C ATOM 490 CG LYS A 108 15.895 4.142 12.178 1.00 1.00 C ATOM 491 CD LYS A 108 15.855 3.519 10.766 1.00 1.00 C ATOM 492 CE LYS A 108 14.929 2.295 10.767 1.00 1.00 C ATOM 493 NZ LYS A 108 14.891 1.587 9.455 1.00 1.00 N ATOM 0 H LYS A 108 17.129 6.308 13.390 1.00 1.00 H new ATOM 0 HA LYS A 108 16.332 4.047 14.882 1.00 1.00 H new ATOM 0 HB2 LYS A 108 18.043 4.274 12.374 1.00 1.00 H new ATOM 0 HB3 LYS A 108 17.364 2.780 12.987 1.00 1.00 H new ATOM 0 HG2 LYS A 108 15.057 3.758 12.760 1.00 1.00 H new ATOM 0 HG3 LYS A 108 15.759 5.220 12.096 1.00 1.00 H new ATOM 0 HD2 LYS A 108 15.501 4.254 10.043 1.00 1.00 H new ATOM 0 HD3 LYS A 108 16.859 3.227 10.458 1.00 1.00 H new ATOM 0 HE2 LYS A 108 15.258 1.599 11.539 1.00 1.00 H new ATOM 0 HE3 LYS A 108 13.920 2.611 11.032 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 14.129 0.879 9.464 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 14.716 2.274 8.695 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 15.802 1.113 9.290 1.00 1.00 H new ATOM 507 N ALA A 109 19.561 4.729 14.969 1.00 1.00 N ATOM 508 CA ALA A 109 20.813 4.488 15.689 1.00 1.00 C ATOM 509 C ALA A 109 20.727 4.837 17.190 1.00 1.00 C ATOM 510 O ALA A 109 21.325 4.146 18.021 1.00 1.00 O ATOM 511 CB ALA A 109 21.918 5.297 15.001 1.00 1.00 C ATOM 0 H ALA A 109 19.619 5.505 14.310 1.00 1.00 H new ATOM 0 HA ALA A 109 21.033 3.421 15.652 1.00 1.00 H new ATOM 0 HB1 ALA A 109 22.863 5.135 15.519 1.00 1.00 H new ATOM 0 HB2 ALA A 109 22.012 4.975 13.964 1.00 1.00 H new ATOM 0 HB3 ALA A 109 21.665 6.357 15.030 1.00 1.00 H new ATOM 517 N LYS A 110 19.980 5.897 17.540 1.00 1.00 N ATOM 518 CA LYS A 110 19.940 6.473 18.906 1.00 1.00 C ATOM 519 C LYS A 110 18.764 6.030 19.796 1.00 1.00 C ATOM 520 O LYS A 110 18.881 6.123 21.019 1.00 1.00 O ATOM 521 CB LYS A 110 20.078 8.008 18.832 1.00 1.00 C ATOM 522 CG LYS A 110 21.524 8.393 18.456 1.00 1.00 C ATOM 523 CD LYS A 110 21.799 9.904 18.421 1.00 1.00 C ATOM 524 CE LYS A 110 21.369 10.560 17.099 1.00 1.00 C ATOM 525 NZ LYS A 110 21.788 11.992 17.040 1.00 1.00 N ATOM 0 H LYS A 110 19.378 6.388 16.879 1.00 1.00 H new ATOM 0 HA LYS A 110 20.800 6.050 19.425 1.00 1.00 H new ATOM 0 HB2 LYS A 110 19.383 8.408 18.094 1.00 1.00 H new ATOM 0 HB3 LYS A 110 19.813 8.451 19.792 1.00 1.00 H new ATOM 0 HG2 LYS A 110 22.206 7.930 19.170 1.00 1.00 H new ATOM 0 HG3 LYS A 110 21.754 7.973 17.477 1.00 1.00 H new ATOM 0 HD2 LYS A 110 21.273 10.383 19.247 1.00 1.00 H new ATOM 0 HD3 LYS A 110 22.864 10.078 18.578 1.00 1.00 H new ATOM 0 HE2 LYS A 110 21.807 10.016 16.262 1.00 1.00 H new ATOM 0 HE3 LYS A 110 20.286 10.491 16.992 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 21.979 12.258 16.053 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 21.028 12.592 17.419 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 22.650 12.125 17.607 1.00 1.00 H new ATOM 539 N TRP A 111 17.690 5.474 19.219 1.00 1.00 N ATOM 540 CA TRP A 111 16.526 4.929 19.956 1.00 1.00 C ATOM 541 C TRP A 111 16.082 3.519 19.518 1.00 1.00 C ATOM 542 O TRP A 111 15.236 2.916 20.182 1.00 1.00 O ATOM 543 CB TRP A 111 15.360 5.929 19.892 1.00 1.00 C ATOM 544 CG TRP A 111 15.600 7.176 20.690 1.00 1.00 C ATOM 545 CD1 TRP A 111 15.467 7.283 22.032 1.00 1.00 C ATOM 546 CD2 TRP A 111 16.097 8.473 20.244 1.00 1.00 C ATOM 547 NE1 TRP A 111 15.845 8.548 22.440 1.00 1.00 N ATOM 548 CE2 TRP A 111 16.255 9.322 21.378 1.00 1.00 C ATOM 549 CE3 TRP A 111 16.450 9.007 18.989 1.00 1.00 C ATOM 550 CZ2 TRP A 111 16.740 10.635 21.272 1.00 1.00 C ATOM 551 CZ3 TRP A 111 16.965 10.316 18.869 1.00 1.00 C ATOM 552 CH2 TRP A 111 17.099 11.133 20.007 1.00 1.00 C ATOM 0 H TRP A 111 17.598 5.385 18.207 1.00 1.00 H new ATOM 0 HA TRP A 111 16.853 4.799 20.988 1.00 1.00 H new ATOM 0 HB2 TRP A 111 15.181 6.201 18.852 1.00 1.00 H new ATOM 0 HB3 TRP A 111 14.454 5.443 20.255 1.00 1.00 H new ATOM 0 HD1 TRP A 111 15.118 6.498 22.686 1.00 1.00 H new ATOM 0 HE1 TRP A 111 15.823 8.869 23.408 1.00 1.00 H new ATOM 0 HE3 TRP A 111 16.324 8.404 18.102 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 16.836 11.255 22.151 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 17.257 10.692 17.900 1.00 1.00 H new ATOM 0 HH2 TRP A 111 17.477 12.140 19.909 1.00 1.00 H new ATOM 563 N GLY A 112 16.671 2.964 18.454 1.00 1.00 N ATOM 564 CA GLY A 112 16.436 1.600 17.964 1.00 1.00 C ATOM 565 C GLY A 112 15.543 1.578 16.715 1.00 1.00 C ATOM 566 O GLY A 112 14.479 2.202 16.715 1.00 1.00 O ATOM 0 H GLY A 112 17.351 3.471 17.888 1.00 1.00 H new ATOM 0 HA2 GLY A 112 17.392 1.129 17.734 1.00 1.00 H new ATOM 0 HA3 GLY A 112 15.970 1.008 18.752 1.00 1.00 H new ATOM 570 N PRO A 113 15.910 0.846 15.645 1.00 1.00 N ATOM 571 CA PRO A 113 15.155 0.836 14.391 1.00 1.00 C ATOM 572 C PRO A 113 13.724 0.303 14.544 1.00 1.00 C ATOM 573 O PRO A 113 12.808 0.842 13.929 1.00 1.00 O ATOM 574 CB PRO A 113 15.983 0.001 13.406 1.00 1.00 C ATOM 575 CG PRO A 113 16.951 -0.788 14.275 1.00 1.00 C ATOM 576 CD PRO A 113 17.135 0.073 15.512 1.00 1.00 C ATOM 0 HA PRO A 113 15.013 1.854 14.029 1.00 1.00 H new ATOM 0 HB2 PRO A 113 15.347 -0.663 12.820 1.00 1.00 H new ATOM 0 HB3 PRO A 113 16.516 0.638 12.700 1.00 1.00 H new ATOM 0 HG2 PRO A 113 16.548 -1.768 14.529 1.00 1.00 H new ATOM 0 HG3 PRO A 113 17.899 -0.956 13.763 1.00 1.00 H new ATOM 0 HD2 PRO A 113 17.306 -0.543 16.395 1.00 1.00 H new ATOM 0 HD3 PRO A 113 18.000 0.727 15.407 1.00 1.00 H new ATOM 584 N GLU A 114 13.502 -0.700 15.399 1.00 1.00 N ATOM 585 CA GLU A 114 12.171 -1.270 15.637 1.00 1.00 C ATOM 586 C GLU A 114 11.241 -0.276 16.345 1.00 1.00 C ATOM 587 O GLU A 114 10.066 -0.149 15.994 1.00 1.00 O ATOM 588 CB GLU A 114 12.294 -2.557 16.468 1.00 1.00 C ATOM 589 CG GLU A 114 12.993 -3.687 15.700 1.00 1.00 C ATOM 590 CD GLU A 114 13.046 -4.975 16.544 1.00 1.00 C ATOM 591 OE1 GLU A 114 14.004 -5.152 17.337 1.00 1.00 O ATOM 592 OE2 GLU A 114 12.135 -5.830 16.415 1.00 1.00 O ATOM 0 H GLU A 114 14.241 -1.141 15.947 1.00 1.00 H new ATOM 0 HA GLU A 114 11.731 -1.500 14.667 1.00 1.00 H new ATOM 0 HB2 GLU A 114 12.850 -2.344 17.381 1.00 1.00 H new ATOM 0 HB3 GLU A 114 11.300 -2.887 16.770 1.00 1.00 H new ATOM 0 HG2 GLU A 114 12.463 -3.880 14.767 1.00 1.00 H new ATOM 0 HG3 GLU A 114 14.004 -3.380 15.434 1.00 1.00 H new ATOM 599 N ALA A 115 11.783 0.472 17.314 1.00 1.00 N ATOM 600 CA ALA A 115 11.060 1.545 18.000 1.00 1.00 C ATOM 601 C ALA A 115 10.694 2.675 17.023 1.00 1.00 C ATOM 602 O ALA A 115 9.532 3.068 16.930 1.00 1.00 O ATOM 603 CB ALA A 115 11.930 2.058 19.152 1.00 1.00 C ATOM 0 H ALA A 115 12.740 0.348 17.644 1.00 1.00 H new ATOM 0 HA ALA A 115 10.122 1.161 18.401 1.00 1.00 H new ATOM 0 HB1 ALA A 115 11.407 2.859 19.675 1.00 1.00 H new ATOM 0 HB2 ALA A 115 12.132 1.243 19.847 1.00 1.00 H new ATOM 0 HB3 ALA A 115 12.871 2.438 18.756 1.00 1.00 H new ATOM 609 N VAL A 116 11.662 3.143 16.231 1.00 1.00 N ATOM 610 CA VAL A 116 11.447 4.207 15.241 1.00 1.00 C ATOM 611 C VAL A 116 10.463 3.787 14.146 1.00 1.00 C ATOM 612 O VAL A 116 9.587 4.564 13.784 1.00 1.00 O ATOM 613 CB VAL A 116 12.789 4.659 14.652 1.00 1.00 C ATOM 614 CG1 VAL A 116 12.626 5.699 13.537 1.00 1.00 C ATOM 615 CG2 VAL A 116 13.667 5.296 15.737 1.00 1.00 C ATOM 0 H VAL A 116 12.621 2.795 16.257 1.00 1.00 H new ATOM 0 HA VAL A 116 10.991 5.054 15.753 1.00 1.00 H new ATOM 0 HB VAL A 116 13.249 3.760 14.242 1.00 1.00 H new ATOM 0 HG11 VAL A 116 13.608 5.982 13.157 1.00 1.00 H new ATOM 0 HG12 VAL A 116 12.033 5.274 12.727 1.00 1.00 H new ATOM 0 HG13 VAL A 116 12.122 6.581 13.933 1.00 1.00 H new ATOM 0 HG21 VAL A 116 14.615 5.610 15.300 1.00 1.00 H new ATOM 0 HG22 VAL A 116 13.156 6.162 16.157 1.00 1.00 H new ATOM 0 HG23 VAL A 116 13.855 4.568 16.526 1.00 1.00 H new ATOM 625 N GLU A 117 10.517 2.549 13.650 1.00 1.00 N ATOM 626 CA GLU A 117 9.519 2.048 12.693 1.00 1.00 C ATOM 627 C GLU A 117 8.121 1.920 13.329 1.00 1.00 C ATOM 628 O GLU A 117 7.117 2.025 12.623 1.00 1.00 O ATOM 629 CB GLU A 117 9.988 0.718 12.082 1.00 1.00 C ATOM 630 CG GLU A 117 11.092 0.968 11.039 1.00 1.00 C ATOM 631 CD GLU A 117 11.711 -0.322 10.456 1.00 1.00 C ATOM 632 OE1 GLU A 117 11.061 -1.397 10.458 1.00 1.00 O ATOM 633 OE2 GLU A 117 12.855 -0.244 9.939 1.00 1.00 O ATOM 0 H GLU A 117 11.240 1.872 13.893 1.00 1.00 H new ATOM 0 HA GLU A 117 9.427 2.780 11.891 1.00 1.00 H new ATOM 0 HB2 GLU A 117 10.362 0.061 12.867 1.00 1.00 H new ATOM 0 HB3 GLU A 117 9.146 0.208 11.615 1.00 1.00 H new ATOM 0 HG2 GLU A 117 10.679 1.561 10.223 1.00 1.00 H new ATOM 0 HG3 GLU A 117 11.882 1.563 11.497 1.00 1.00 H new ATOM 640 N SER A 118 8.031 1.772 14.656 1.00 1.00 N ATOM 641 CA SER A 118 6.764 1.861 15.399 1.00 1.00 C ATOM 642 C SER A 118 6.259 3.313 15.545 1.00 1.00 C ATOM 643 O SER A 118 5.050 3.527 15.679 1.00 1.00 O ATOM 644 CB SER A 118 6.888 1.171 16.759 1.00 1.00 C ATOM 645 OG SER A 118 5.621 0.960 17.371 1.00 1.00 O ATOM 0 H SER A 118 8.839 1.586 15.250 1.00 1.00 H new ATOM 0 HA SER A 118 6.010 1.335 14.813 1.00 1.00 H new ATOM 0 HB2 SER A 118 7.393 0.213 16.634 1.00 1.00 H new ATOM 0 HB3 SER A 118 7.511 1.777 17.417 1.00 1.00 H new ATOM 0 HG SER A 118 5.745 0.516 18.236 1.00 1.00 H new ATOM 651 N TRP A 119 7.139 4.325 15.464 1.00 1.00 N ATOM 652 CA TRP A 119 6.747 5.746 15.376 1.00 1.00 C ATOM 653 C TRP A 119 6.127 6.115 14.010 1.00 1.00 C ATOM 654 O TRP A 119 5.493 7.168 13.894 1.00 1.00 O ATOM 655 CB TRP A 119 7.939 6.696 15.631 1.00 1.00 C ATOM 656 CG TRP A 119 8.778 6.532 16.868 1.00 1.00 C ATOM 657 CD1 TRP A 119 8.467 5.802 17.966 1.00 1.00 C ATOM 658 CD2 TRP A 119 10.085 7.134 17.154 1.00 1.00 C ATOM 659 NE1 TRP A 119 9.497 5.869 18.884 1.00 1.00 N ATOM 660 CE2 TRP A 119 10.525 6.666 18.429 1.00 1.00 C ATOM 661 CE3 TRP A 119 10.957 8.014 16.464 1.00 1.00 C ATOM 662 CZ2 TRP A 119 11.767 7.016 18.979 1.00 1.00 C ATOM 663 CZ3 TRP A 119 12.173 8.432 17.042 1.00 1.00 C ATOM 664 CH2 TRP A 119 12.585 7.925 18.288 1.00 1.00 C ATOM 0 H TRP A 119 8.149 4.182 15.458 1.00 1.00 H new ATOM 0 HA TRP A 119 5.996 5.874 16.156 1.00 1.00 H new ATOM 0 HB2 TRP A 119 8.607 6.616 14.773 1.00 1.00 H new ATOM 0 HB3 TRP A 119 7.548 7.713 15.637 1.00 1.00 H new ATOM 0 HD1 TRP A 119 7.549 5.249 18.103 1.00 1.00 H new ATOM 0 HE1 TRP A 119 9.497 5.389 19.784 1.00 1.00 H new ATOM 0 HE3 TRP A 119 10.685 8.369 15.481 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 12.089 6.593 19.919 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 12.794 9.148 16.524 1.00 1.00 H new ATOM 0 HH2 TRP A 119 13.529 8.234 18.712 1.00 1.00 H new ATOM 675 N ALA A 120 6.319 5.289 12.972 1.00 1.00 N ATOM 676 CA ALA A 120 5.854 5.570 11.612 1.00 1.00 C ATOM 677 C ALA A 120 4.317 5.675 11.483 1.00 1.00 C ATOM 678 O ALA A 120 3.565 4.908 12.091 1.00 1.00 O ATOM 679 CB ALA A 120 6.378 4.501 10.642 1.00 1.00 C ATOM 0 H ALA A 120 6.807 4.398 13.057 1.00 1.00 H new ATOM 0 HA ALA A 120 6.255 6.551 11.357 1.00 1.00 H new ATOM 0 HB1 ALA A 120 6.026 4.720 9.634 1.00 1.00 H new ATOM 0 HB2 ALA A 120 7.468 4.502 10.654 1.00 1.00 H new ATOM 0 HB3 ALA A 120 6.013 3.521 10.949 1.00 1.00 H new ATOM 685 N THR A 121 3.863 6.563 10.593 1.00 1.00 N ATOM 686 CA THR A 121 2.467 6.701 10.137 1.00 1.00 C ATOM 687 C THR A 121 2.409 6.965 8.638 1.00 1.00 C ATOM 688 O THR A 121 2.915 7.966 8.137 1.00 1.00 O ATOM 689 CB THR A 121 1.702 7.821 10.873 1.00 1.00 C ATOM 690 OG1 THR A 121 2.520 8.910 11.256 1.00 1.00 O ATOM 691 CG2 THR A 121 1.005 7.307 12.128 1.00 1.00 C ATOM 0 H THR A 121 4.484 7.239 10.147 1.00 1.00 H new ATOM 0 HA THR A 121 1.982 5.753 10.370 1.00 1.00 H new ATOM 0 HB THR A 121 0.971 8.168 10.142 1.00 1.00 H new ATOM 0 HG1 THR A 121 1.975 9.583 11.715 1.00 1.00 H new ATOM 0 HG21 THR A 121 0.479 8.129 12.614 1.00 1.00 H new ATOM 0 HG22 THR A 121 0.291 6.530 11.855 1.00 1.00 H new ATOM 0 HG23 THR A 121 1.746 6.895 12.813 1.00 1.00 H new ATOM 699 N LEU A 122 1.781 6.040 7.913 1.00 1.00 N ATOM 700 CA LEU A 122 1.471 6.186 6.490 1.00 1.00 C ATOM 701 C LEU A 122 0.503 7.359 6.260 1.00 1.00 C ATOM 702 O LEU A 122 -0.514 7.472 6.952 1.00 1.00 O ATOM 703 CB LEU A 122 0.848 4.866 6.001 1.00 1.00 C ATOM 704 CG LEU A 122 1.854 3.704 5.902 1.00 1.00 C ATOM 705 CD1 LEU A 122 1.114 2.375 5.751 1.00 1.00 C ATOM 706 CD2 LEU A 122 2.770 3.867 4.685 1.00 1.00 C ATOM 0 H LEU A 122 1.467 5.152 8.305 1.00 1.00 H new ATOM 0 HA LEU A 122 2.381 6.402 5.931 1.00 1.00 H new ATOM 0 HB2 LEU A 122 0.044 4.581 6.679 1.00 1.00 H new ATOM 0 HB3 LEU A 122 0.397 5.028 5.022 1.00 1.00 H new ATOM 0 HG LEU A 122 2.448 3.713 6.816 1.00 1.00 H new ATOM 0 HD11 LEU A 122 1.837 1.562 5.682 1.00 1.00 H new ATOM 0 HD12 LEU A 122 0.471 2.216 6.617 1.00 1.00 H new ATOM 0 HD13 LEU A 122 0.506 2.398 4.847 1.00 1.00 H new ATOM 0 HD21 LEU A 122 3.469 3.032 4.641 1.00 1.00 H new ATOM 0 HD22 LEU A 122 2.168 3.884 3.776 1.00 1.00 H new ATOM 0 HD23 LEU A 122 3.325 4.801 4.770 1.00 1.00 H new ATOM 718 N LEU A 123 0.802 8.215 5.277 1.00 1.00 N ATOM 719 CA LEU A 123 -0.052 9.344 4.882 1.00 1.00 C ATOM 720 C LEU A 123 -0.825 9.037 3.580 1.00 1.00 C ATOM 721 O LEU A 123 -0.510 8.085 2.861 1.00 1.00 O ATOM 722 CB LEU A 123 0.804 10.618 4.716 1.00 1.00 C ATOM 723 CG LEU A 123 1.691 11.018 5.913 1.00 1.00 C ATOM 724 CD1 LEU A 123 2.259 12.413 5.650 1.00 1.00 C ATOM 725 CD2 LEU A 123 0.918 11.065 7.232 1.00 1.00 C ATOM 0 H LEU A 123 1.656 8.143 4.724 1.00 1.00 H new ATOM 0 HA LEU A 123 -0.787 9.508 5.670 1.00 1.00 H new ATOM 0 HB2 LEU A 123 1.447 10.485 3.846 1.00 1.00 H new ATOM 0 HB3 LEU A 123 0.136 11.450 4.495 1.00 1.00 H new ATOM 0 HG LEU A 123 2.473 10.264 6.007 1.00 1.00 H new ATOM 0 HD11 LEU A 123 2.890 12.713 6.487 1.00 1.00 H new ATOM 0 HD12 LEU A 123 2.852 12.398 4.736 1.00 1.00 H new ATOM 0 HD13 LEU A 123 1.440 13.124 5.539 1.00 1.00 H new ATOM 0 HD21 LEU A 123 1.592 11.352 8.039 1.00 1.00 H new ATOM 0 HD22 LEU A 123 0.112 11.795 7.156 1.00 1.00 H new ATOM 0 HD23 LEU A 123 0.498 10.082 7.443 1.00 1.00 H new ATOM 737 N GLY A 124 -1.813 9.875 3.254 1.00 1.00 N ATOM 738 CA GLY A 124 -2.616 9.781 2.028 1.00 1.00 C ATOM 739 C GLY A 124 -3.663 10.901 1.902 1.00 1.00 C ATOM 740 O GLY A 124 -3.793 11.744 2.796 1.00 1.00 O ATOM 0 H GLY A 124 -2.085 10.658 3.849 1.00 1.00 H new ATOM 0 HA2 GLY A 124 -1.953 9.814 1.164 1.00 1.00 H new ATOM 0 HA3 GLY A 124 -3.122 8.816 2.006 1.00 1.00 H new ATOM 744 N HIS A 125 -4.408 10.905 0.789 1.00 1.00 N ATOM 745 CA HIS A 125 -5.485 11.868 0.489 1.00 1.00 C ATOM 746 C HIS A 125 -6.568 11.264 -0.429 1.00 1.00 C ATOM 747 O HIS A 125 -7.769 11.505 -0.170 1.00 1.00 O ATOM 748 CB HIS A 125 -4.890 13.169 -0.093 1.00 1.00 C ATOM 749 CG HIS A 125 -3.993 13.017 -1.304 1.00 1.00 C ATOM 750 ND1 HIS A 125 -4.153 12.107 -2.334 1.00 1.00 N ATOM 751 CD2 HIS A 125 -2.897 13.780 -1.599 1.00 1.00 C ATOM 752 CE1 HIS A 125 -3.167 12.303 -3.234 1.00 1.00 C ATOM 753 NE2 HIS A 125 -2.393 13.323 -2.806 1.00 1.00 N ATOM 0 H HIS A 125 -4.277 10.218 0.047 1.00 1.00 H new ATOM 0 HA HIS A 125 -5.988 12.114 1.424 1.00 1.00 H new ATOM 0 HB2 HIS A 125 -5.713 13.832 -0.359 1.00 1.00 H new ATOM 0 HB3 HIS A 125 -4.321 13.666 0.693 1.00 1.00 H new ATOM 0 HD2 HIS A 125 -2.499 14.588 -1.003 1.00 1.00 H new ATOM 0 HE1 HIS A 125 -3.021 11.739 -4.143 1.00 1.00 H new ATOM 0 HE2 HIS A 125 -1.575 13.694 -3.290 1.00 1.00 H new TER 762 HIS A 125