USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 370 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 Single : A 91 GLN : amide:sc= 0.282 X(o=0.28,f=-0.12) USER MOD Single : A 95 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0538) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot 20:sc= 0.499 USER MOD Single : A 98 TYR OH : rot 40:sc= 0.596 USER MOD Single : A 102 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.46) USER MOD Single : A 105 THR OG1 : rot 11:sc= 0.379 USER MOD Single : A 106 LYS NZ :NH3+ -114:sc= 1.48 (180deg=0.607) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 109 THR OG1 : rot 140:sc= 0.538 USER MOD Single : A 111 GLN : amide:sc= 0.446 X(o=0.45,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0.0915 USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 120 LYS NZ :NH3+ 164:sc= -0.0851 (180deg=-1.27) USER MOD Single : A 122 MET CE :methyl 166:sc= -0.0209 (180deg=-0.306) USER MOD Single : A 125 GLN : amide:sc= -1.1! C(o=-1.1!,f=-3.4!) USER MOD Single : A 127 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.163) USER MOD Single : A 128 SER OG : rot 180:sc= -0.272 USER MOD Single : A 135 LYS NZ :NH3+ 178:sc= 2.47 (180deg=2.36) USER MOD Single : A 136 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -3.031 -6.562 -12.024 1.00 0.00 N ATOM 2 CA ALA A 90 -2.367 -6.136 -10.778 1.00 0.00 C ATOM 3 C ALA A 90 -3.145 -6.650 -9.568 1.00 0.00 C ATOM 4 O ALA A 90 -4.252 -7.162 -9.720 1.00 0.00 O ATOM 5 CB ALA A 90 -2.255 -4.611 -10.731 1.00 0.00 C ATOM 0 HA ALA A 90 -1.362 -6.557 -10.753 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.763 -4.311 -9.806 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.670 -4.263 -11.583 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -3.252 -4.172 -10.771 1.00 0.00 H new ATOM 13 N GLN A 91 -2.560 -6.511 -8.371 1.00 0.00 N ATOM 14 CA GLN A 91 -3.200 -6.957 -7.141 1.00 0.00 C ATOM 15 C GLN A 91 -2.638 -6.175 -5.954 1.00 0.00 C ATOM 16 O GLN A 91 -3.399 -5.651 -5.144 1.00 0.00 O ATOM 17 CB GLN A 91 -2.971 -8.467 -6.966 1.00 0.00 C ATOM 18 CG GLN A 91 -3.599 -8.961 -5.655 1.00 0.00 C ATOM 19 CD GLN A 91 -5.110 -8.749 -5.642 1.00 0.00 C ATOM 20 OE1 GLN A 91 -5.862 -9.612 -6.083 1.00 0.00 O ATOM 21 NE2 GLN A 91 -5.554 -7.598 -5.132 1.00 0.00 N ATOM 0 H GLN A 91 -1.641 -6.091 -8.235 1.00 0.00 H new ATOM 0 HA GLN A 91 -4.273 -6.772 -7.193 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -3.404 -9.006 -7.809 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -1.902 -8.681 -6.967 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -3.378 -10.020 -5.521 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -3.150 -8.433 -4.814 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -4.892 -6.909 -4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -6.556 -7.408 -5.098 1.00 0.00 H new ATOM 30 N ARG A 92 -1.304 -6.102 -5.855 1.00 0.00 N ATOM 31 CA ARG A 92 -0.645 -5.384 -4.772 1.00 0.00 C ATOM 32 C ARG A 92 0.742 -4.909 -5.227 1.00 0.00 C ATOM 33 O ARG A 92 1.755 -5.436 -4.775 1.00 0.00 O ATOM 34 CB ARG A 92 -0.548 -6.296 -3.534 1.00 0.00 C ATOM 35 CG ARG A 92 -0.061 -7.703 -3.928 1.00 0.00 C ATOM 36 CD ARG A 92 0.241 -8.516 -2.666 1.00 0.00 C ATOM 37 NE ARG A 92 -0.980 -8.741 -1.874 1.00 0.00 N ATOM 38 CZ ARG A 92 -1.879 -9.703 -2.154 1.00 0.00 C ATOM 39 NH1 ARG A 92 -1.697 -10.516 -3.206 1.00 0.00 N ATOM 40 NH2 ARG A 92 -2.960 -9.849 -1.378 1.00 0.00 N ATOM 0 H ARG A 92 -0.663 -6.536 -6.519 1.00 0.00 H new ATOM 0 HA ARG A 92 -1.229 -4.504 -4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 92 0.137 -5.859 -2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 92 -1.523 -6.366 -3.051 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -0.821 -8.208 -4.524 1.00 0.00 H new ATOM 0 HG3 ARG A 92 0.833 -7.629 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 92 0.680 -9.474 -2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 92 0.979 -7.991 -2.060 1.00 0.00 H new ATOM 0 HE ARG A 92 -1.154 -8.136 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 92 -0.874 -10.407 -3.798 1.00 0.00 H new ATOM 0 HH12 ARG A 92 -2.382 -11.243 -3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -3.100 -9.232 -0.578 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -3.643 -10.577 -1.587 1.00 0.00 H new ATOM 54 N PRO A 93 0.795 -3.906 -6.130 1.00 0.00 N ATOM 55 CA PRO A 93 2.045 -3.379 -6.636 1.00 0.00 C ATOM 56 C PRO A 93 2.817 -2.682 -5.514 1.00 0.00 C ATOM 57 O PRO A 93 3.869 -3.158 -5.098 1.00 0.00 O ATOM 58 CB PRO A 93 1.662 -2.399 -7.751 1.00 0.00 C ATOM 59 CG PRO A 93 0.142 -2.211 -7.671 1.00 0.00 C ATOM 60 CD PRO A 93 -0.379 -3.260 -6.685 1.00 0.00 C ATOM 0 HA PRO A 93 2.698 -4.164 -7.018 1.00 0.00 H new ATOM 0 HB2 PRO A 93 2.177 -1.447 -7.623 1.00 0.00 H new ATOM 0 HB3 PRO A 93 1.953 -2.790 -8.726 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -0.106 -1.205 -7.333 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -0.316 -2.340 -8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -0.976 -2.795 -5.900 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -1.021 -3.983 -7.188 1.00 0.00 H new ATOM 68 N ALA A 94 2.283 -1.553 -5.029 1.00 0.00 N ATOM 69 CA ALA A 94 2.909 -0.785 -3.964 1.00 0.00 C ATOM 70 C ALA A 94 1.942 0.292 -3.481 1.00 0.00 C ATOM 71 O ALA A 94 0.962 0.596 -4.164 1.00 0.00 O ATOM 72 CB ALA A 94 4.201 -0.153 -4.480 1.00 0.00 C ATOM 0 H ALA A 94 1.408 -1.154 -5.368 1.00 0.00 H new ATOM 0 HA ALA A 94 3.152 -1.441 -3.128 1.00 0.00 H new ATOM 0 HB1 ALA A 94 4.669 0.422 -3.681 1.00 0.00 H new ATOM 0 HB2 ALA A 94 4.883 -0.937 -4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 94 3.974 0.507 -5.317 1.00 0.00 H new ATOM 78 N LYS A 95 2.220 0.865 -2.304 1.00 0.00 N ATOM 79 CA LYS A 95 1.374 1.901 -1.726 1.00 0.00 C ATOM 80 C LYS A 95 1.950 3.285 -2.029 1.00 0.00 C ATOM 81 O LYS A 95 1.211 4.191 -2.415 1.00 0.00 O ATOM 82 CB LYS A 95 1.277 1.673 -0.210 1.00 0.00 C ATOM 83 CG LYS A 95 0.459 2.787 0.464 1.00 0.00 C ATOM 84 CD LYS A 95 -0.969 2.819 -0.103 1.00 0.00 C ATOM 85 CE LYS A 95 -1.842 3.756 0.739 1.00 0.00 C ATOM 86 NZ LYS A 95 -1.380 5.153 0.639 1.00 0.00 N ATOM 0 H LYS A 95 3.031 0.623 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 95 0.377 1.850 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 95 0.813 0.706 -0.013 1.00 0.00 H new ATOM 0 HB3 LYS A 95 2.278 1.640 0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 95 0.426 2.622 1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 95 0.943 3.750 0.303 1.00 0.00 H new ATOM 0 HD2 LYS A 95 -0.951 3.157 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 95 -1.393 1.815 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 95 -2.878 3.689 0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 95 -1.821 3.437 1.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -2.048 5.776 1.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -0.439 5.239 1.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -1.327 5.430 -0.362 1.00 0.00 H new ATOM 100 N TYR A 96 3.267 3.446 -1.841 1.00 0.00 N ATOM 101 CA TYR A 96 3.938 4.724 -2.046 1.00 0.00 C ATOM 102 C TYR A 96 5.262 4.512 -2.769 1.00 0.00 C ATOM 103 O TYR A 96 5.608 3.382 -3.119 1.00 0.00 O ATOM 104 CB TYR A 96 4.172 5.380 -0.684 1.00 0.00 C ATOM 105 CG TYR A 96 3.538 6.746 -0.550 1.00 0.00 C ATOM 106 CD1 TYR A 96 2.139 6.874 -0.512 1.00 0.00 C ATOM 107 CD2 TYR A 96 4.350 7.890 -0.456 1.00 0.00 C ATOM 108 CE1 TYR A 96 1.553 8.144 -0.385 1.00 0.00 C ATOM 109 CE2 TYR A 96 3.763 9.158 -0.325 1.00 0.00 C ATOM 110 CZ TYR A 96 2.363 9.287 -0.291 1.00 0.00 C ATOM 111 OH TYR A 96 1.793 10.518 -0.168 1.00 0.00 O ATOM 0 H TYR A 96 3.889 2.694 -1.544 1.00 0.00 H new ATOM 0 HA TYR A 96 3.316 5.374 -2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 96 3.778 4.728 0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 96 5.245 5.469 -0.513 1.00 0.00 H new ATOM 0 HD1 TYR A 96 1.514 5.996 -0.580 1.00 0.00 H new ATOM 0 HD2 TYR A 96 5.425 7.793 -0.485 1.00 0.00 H new ATOM 0 HE1 TYR A 96 0.478 8.242 -0.360 1.00 0.00 H new ATOM 0 HE2 TYR A 96 4.387 10.036 -0.250 1.00 0.00 H new ATOM 0 HH TYR A 96 2.495 11.200 -0.114 1.00 0.00 H new ATOM 121 N SER A 97 6.003 5.606 -2.998 1.00 0.00 N ATOM 122 CA SER A 97 7.270 5.543 -3.700 1.00 0.00 C ATOM 123 C SER A 97 8.181 6.717 -3.313 1.00 0.00 C ATOM 124 O SER A 97 7.798 7.872 -3.458 1.00 0.00 O ATOM 125 CB SER A 97 6.988 5.571 -5.201 1.00 0.00 C ATOM 126 OG SER A 97 6.591 4.288 -5.637 1.00 0.00 O ATOM 0 H SER A 97 5.735 6.544 -2.701 1.00 0.00 H new ATOM 0 HA SER A 97 7.788 4.624 -3.426 1.00 0.00 H new ATOM 0 HB2 SER A 97 6.206 6.298 -5.420 1.00 0.00 H new ATOM 0 HB3 SER A 97 7.879 5.889 -5.742 1.00 0.00 H new ATOM 0 HG SER A 97 6.284 3.762 -4.869 1.00 0.00 H new ATOM 132 N TYR A 98 9.398 6.401 -2.837 1.00 0.00 N ATOM 133 CA TYR A 98 10.413 7.398 -2.497 1.00 0.00 C ATOM 134 C TYR A 98 11.723 6.668 -2.193 1.00 0.00 C ATOM 135 O TYR A 98 11.704 5.500 -1.808 1.00 0.00 O ATOM 136 CB TYR A 98 9.964 8.291 -1.316 1.00 0.00 C ATOM 137 CG TYR A 98 10.334 7.768 0.061 1.00 0.00 C ATOM 138 CD1 TYR A 98 11.625 7.971 0.574 1.00 0.00 C ATOM 139 CD2 TYR A 98 9.377 7.106 0.836 1.00 0.00 C ATOM 140 CE1 TYR A 98 11.957 7.497 1.858 1.00 0.00 C ATOM 141 CE2 TYR A 98 9.711 6.617 2.112 1.00 0.00 C ATOM 142 CZ TYR A 98 11.001 6.812 2.621 1.00 0.00 C ATOM 143 OH TYR A 98 11.319 6.345 3.865 1.00 0.00 O ATOM 0 H TYR A 98 9.701 5.440 -2.679 1.00 0.00 H new ATOM 0 HA TYR A 98 10.561 8.071 -3.341 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.402 9.281 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR A 98 8.882 8.413 -1.363 1.00 0.00 H new ATOM 0 HD1 TYR A 98 12.364 8.491 -0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 98 8.376 6.969 0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 98 12.948 7.661 2.255 1.00 0.00 H new ATOM 0 HE2 TYR A 98 8.973 6.091 2.699 1.00 0.00 H new ATOM 0 HH TYR A 98 11.868 7.008 4.333 1.00 0.00 H new ATOM 153 N VAL A 99 12.857 7.354 -2.377 1.00 0.00 N ATOM 154 CA VAL A 99 14.171 6.760 -2.150 1.00 0.00 C ATOM 155 C VAL A 99 14.414 6.586 -0.651 1.00 0.00 C ATOM 156 O VAL A 99 14.791 7.540 0.031 1.00 0.00 O ATOM 157 CB VAL A 99 15.253 7.655 -2.779 1.00 0.00 C ATOM 158 CG1 VAL A 99 16.629 7.002 -2.609 1.00 0.00 C ATOM 159 CG2 VAL A 99 14.969 7.843 -4.272 1.00 0.00 C ATOM 0 H VAL A 99 12.886 8.326 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 99 14.214 5.777 -2.618 1.00 0.00 H new ATOM 0 HB VAL A 99 15.243 8.624 -2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 99 17.392 7.639 -3.056 1.00 0.00 H new ATOM 0 HG12 VAL A 99 16.841 6.872 -1.548 1.00 0.00 H new ATOM 0 HG13 VAL A 99 16.634 6.030 -3.102 1.00 0.00 H new ATOM 0 HG21 VAL A 99 15.738 8.478 -4.712 1.00 0.00 H new ATOM 0 HG22 VAL A 99 14.972 6.872 -4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 99 13.994 8.313 -4.401 1.00 0.00 H new ATOM 169 N ASP A 100 14.205 5.368 -0.137 1.00 0.00 N ATOM 170 CA ASP A 100 14.419 5.078 1.272 1.00 0.00 C ATOM 171 C ASP A 100 15.906 4.831 1.516 1.00 0.00 C ATOM 172 O ASP A 100 16.511 3.970 0.881 1.00 0.00 O ATOM 173 CB ASP A 100 13.560 3.881 1.701 1.00 0.00 C ATOM 174 CG ASP A 100 13.818 2.656 0.832 1.00 0.00 C ATOM 175 OD1 ASP A 100 13.536 2.751 -0.384 1.00 0.00 O ATOM 176 OD2 ASP A 100 14.286 1.649 1.404 1.00 0.00 O ATOM 0 H ASP A 100 13.886 4.569 -0.685 1.00 0.00 H new ATOM 0 HA ASP A 100 14.113 5.930 1.879 1.00 0.00 H new ATOM 0 HB2 ASP A 100 13.770 3.638 2.743 1.00 0.00 H new ATOM 0 HB3 ASP A 100 12.506 4.152 1.643 1.00 0.00 H new ATOM 181 N GLU A 101 16.480 5.616 2.445 1.00 0.00 N ATOM 182 CA GLU A 101 17.895 5.557 2.797 1.00 0.00 C ATOM 183 C GLU A 101 18.752 5.970 1.598 1.00 0.00 C ATOM 184 O GLU A 101 19.180 7.119 1.520 1.00 0.00 O ATOM 185 CB GLU A 101 18.271 4.158 3.318 1.00 0.00 C ATOM 186 CG GLU A 101 17.457 3.845 4.579 1.00 0.00 C ATOM 187 CD GLU A 101 18.017 2.627 5.305 1.00 0.00 C ATOM 188 OE1 GLU A 101 18.478 1.705 4.602 1.00 0.00 O ATOM 189 OE2 GLU A 101 17.971 2.644 6.556 1.00 0.00 O ATOM 0 H GLU A 101 15.960 6.316 2.975 1.00 0.00 H new ATOM 0 HA GLU A 101 18.090 6.262 3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 101 18.076 3.408 2.551 1.00 0.00 H new ATOM 0 HB3 GLU A 101 19.337 4.116 3.541 1.00 0.00 H new ATOM 0 HG2 GLU A 101 17.468 4.707 5.246 1.00 0.00 H new ATOM 0 HG3 GLU A 101 16.417 3.665 4.309 1.00 0.00 H new ATOM 196 N ASN A 102 18.995 5.036 0.672 1.00 0.00 N ATOM 197 CA ASN A 102 19.814 5.290 -0.514 1.00 0.00 C ATOM 198 C ASN A 102 19.897 4.030 -1.378 1.00 0.00 C ATOM 199 O ASN A 102 19.919 4.123 -2.603 1.00 0.00 O ATOM 200 CB ASN A 102 21.230 5.741 -0.107 1.00 0.00 C ATOM 201 CG ASN A 102 21.885 4.744 0.845 1.00 0.00 C ATOM 202 OD1 ASN A 102 21.696 4.821 2.055 1.00 0.00 O ATOM 203 ND2 ASN A 102 22.659 3.807 0.295 1.00 0.00 N ATOM 0 H ASN A 102 18.629 4.085 0.725 1.00 0.00 H new ATOM 0 HA ASN A 102 19.346 6.087 -1.091 1.00 0.00 H new ATOM 0 HB2 ASN A 102 21.847 5.853 -0.998 1.00 0.00 H new ATOM 0 HB3 ASN A 102 21.178 6.720 0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 102 23.122 3.117 0.886 1.00 0.00 H new ATOM 0 HD22 ASN A 102 22.788 3.781 -0.717 1.00 0.00 H new ATOM 210 N GLY A 103 19.959 2.856 -0.734 1.00 0.00 N ATOM 211 CA GLY A 103 20.084 1.585 -1.435 1.00 0.00 C ATOM 212 C GLY A 103 18.901 1.360 -2.373 1.00 0.00 C ATOM 213 O GLY A 103 19.074 1.317 -3.590 1.00 0.00 O ATOM 0 H GLY A 103 19.924 2.768 0.282 1.00 0.00 H new ATOM 0 HA2 GLY A 103 21.013 1.570 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 103 20.140 0.771 -0.712 1.00 0.00 H new ATOM 217 N GLU A 104 17.702 1.208 -1.803 1.00 0.00 N ATOM 218 CA GLU A 104 16.504 0.963 -2.589 1.00 0.00 C ATOM 219 C GLU A 104 16.011 2.268 -3.210 1.00 0.00 C ATOM 220 O GLU A 104 16.461 3.352 -2.839 1.00 0.00 O ATOM 221 CB GLU A 104 15.429 0.339 -1.693 1.00 0.00 C ATOM 222 CG GLU A 104 15.885 -1.043 -1.204 1.00 0.00 C ATOM 223 CD GLU A 104 16.089 -2.001 -2.373 1.00 0.00 C ATOM 224 OE1 GLU A 104 15.099 -2.231 -3.100 1.00 0.00 O ATOM 225 OE2 GLU A 104 17.234 -2.485 -2.516 1.00 0.00 O ATOM 0 H GLU A 104 17.542 1.252 -0.797 1.00 0.00 H new ATOM 0 HA GLU A 104 16.730 0.269 -3.399 1.00 0.00 H new ATOM 0 HB2 GLU A 104 15.234 0.989 -0.840 1.00 0.00 H new ATOM 0 HB3 GLU A 104 14.493 0.247 -2.245 1.00 0.00 H new ATOM 0 HG2 GLU A 104 16.815 -0.945 -0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 104 15.142 -1.453 -0.520 1.00 0.00 H new ATOM 232 N THR A 105 15.087 2.155 -4.168 1.00 0.00 N ATOM 233 CA THR A 105 14.543 3.303 -4.875 1.00 0.00 C ATOM 234 C THR A 105 13.150 2.948 -5.397 1.00 0.00 C ATOM 235 O THR A 105 12.834 1.773 -5.561 1.00 0.00 O ATOM 236 CB THR A 105 15.505 3.681 -6.022 1.00 0.00 C ATOM 237 OG1 THR A 105 16.655 4.300 -5.487 1.00 0.00 O ATOM 238 CG2 THR A 105 14.838 4.650 -7.004 1.00 0.00 C ATOM 0 H THR A 105 14.699 1.262 -4.471 1.00 0.00 H new ATOM 0 HA THR A 105 14.447 4.163 -4.213 1.00 0.00 H new ATOM 0 HB THR A 105 15.774 2.768 -6.554 1.00 0.00 H new ATOM 0 HG1 THR A 105 16.664 4.188 -4.513 1.00 0.00 H new ATOM 0 HG21 THR A 105 15.538 4.899 -7.801 1.00 0.00 H new ATOM 0 HG22 THR A 105 13.952 4.181 -7.432 1.00 0.00 H new ATOM 0 HG23 THR A 105 14.549 5.560 -6.478 1.00 0.00 H new ATOM 246 N LYS A 106 12.327 3.977 -5.656 1.00 0.00 N ATOM 247 CA LYS A 106 10.973 3.806 -6.172 1.00 0.00 C ATOM 248 C LYS A 106 10.061 3.248 -5.068 1.00 0.00 C ATOM 249 O LYS A 106 9.950 3.855 -4.008 1.00 0.00 O ATOM 250 CB LYS A 106 10.995 2.915 -7.433 1.00 0.00 C ATOM 251 CG LYS A 106 9.670 3.044 -8.204 1.00 0.00 C ATOM 252 CD LYS A 106 9.744 4.205 -9.200 1.00 0.00 C ATOM 253 CE LYS A 106 8.502 4.177 -10.096 1.00 0.00 C ATOM 254 NZ LYS A 106 8.528 5.269 -11.084 1.00 0.00 N ATOM 0 H LYS A 106 12.590 4.952 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 106 10.564 4.771 -6.471 1.00 0.00 H new ATOM 0 HB2 LYS A 106 11.827 3.204 -8.076 1.00 0.00 H new ATOM 0 HB3 LYS A 106 11.158 1.875 -7.149 1.00 0.00 H new ATOM 0 HG2 LYS A 106 9.458 2.115 -8.733 1.00 0.00 H new ATOM 0 HG3 LYS A 106 8.849 3.207 -7.505 1.00 0.00 H new ATOM 0 HD2 LYS A 106 9.802 5.154 -8.667 1.00 0.00 H new ATOM 0 HD3 LYS A 106 10.647 4.124 -9.806 1.00 0.00 H new ATOM 0 HE2 LYS A 106 8.445 3.219 -10.612 1.00 0.00 H new ATOM 0 HE3 LYS A 106 7.606 4.262 -9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 7.755 5.936 -10.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 9.439 5.767 -11.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 8.408 4.876 -12.039 1.00 0.00 H new ATOM 268 N THR A 107 9.401 2.111 -5.323 1.00 0.00 N ATOM 269 CA THR A 107 8.451 1.524 -4.391 1.00 0.00 C ATOM 270 C THR A 107 9.138 1.025 -3.119 1.00 0.00 C ATOM 271 O THR A 107 10.311 0.660 -3.141 1.00 0.00 O ATOM 272 CB THR A 107 7.736 0.366 -5.092 1.00 0.00 C ATOM 273 OG1 THR A 107 8.691 -0.483 -5.694 1.00 0.00 O ATOM 274 CG2 THR A 107 6.793 0.912 -6.166 1.00 0.00 C ATOM 0 H THR A 107 9.516 1.577 -6.185 1.00 0.00 H new ATOM 0 HA THR A 107 7.735 2.289 -4.090 1.00 0.00 H new ATOM 0 HB THR A 107 7.159 -0.195 -4.357 1.00 0.00 H new ATOM 0 HG1 THR A 107 8.233 -1.225 -6.141 1.00 0.00 H new ATOM 0 HG21 THR A 107 6.287 0.083 -6.661 1.00 0.00 H new ATOM 0 HG22 THR A 107 6.053 1.564 -5.703 1.00 0.00 H new ATOM 0 HG23 THR A 107 7.366 1.478 -6.900 1.00 0.00 H new ATOM 282 N TRP A 108 8.377 1.003 -2.012 1.00 0.00 N ATOM 283 CA TRP A 108 8.859 0.507 -0.728 1.00 0.00 C ATOM 284 C TRP A 108 7.701 -0.153 0.019 1.00 0.00 C ATOM 285 O TRP A 108 7.718 -1.362 0.231 1.00 0.00 O ATOM 286 CB TRP A 108 9.470 1.653 0.098 1.00 0.00 C ATOM 287 CG TRP A 108 8.654 2.912 0.163 1.00 0.00 C ATOM 288 CD1 TRP A 108 8.575 3.829 -0.805 1.00 0.00 C ATOM 289 CD2 TRP A 108 7.801 3.420 1.243 1.00 0.00 C ATOM 290 NE1 TRP A 108 7.757 4.864 -0.442 1.00 0.00 N ATOM 291 CE2 TRP A 108 7.251 4.668 0.832 1.00 0.00 C ATOM 292 CE3 TRP A 108 7.433 2.960 2.525 1.00 0.00 C ATOM 293 CZ2 TRP A 108 6.398 5.421 1.651 1.00 0.00 C ATOM 294 CZ3 TRP A 108 6.567 3.709 3.350 1.00 0.00 C ATOM 295 CH2 TRP A 108 6.055 4.938 2.914 1.00 0.00 C ATOM 0 H TRP A 108 7.411 1.330 -1.990 1.00 0.00 H new ATOM 0 HA TRP A 108 9.643 -0.233 -0.893 1.00 0.00 H new ATOM 0 HB2 TRP A 108 9.636 1.296 1.114 1.00 0.00 H new ATOM 0 HB3 TRP A 108 10.448 1.896 -0.318 1.00 0.00 H new ATOM 0 HD1 TRP A 108 9.090 3.762 -1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 108 7.548 5.671 -1.030 1.00 0.00 H new ATOM 0 HE3 TRP A 108 7.821 2.017 2.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 6.009 6.368 1.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 6.297 3.332 4.325 1.00 0.00 H new ATOM 0 HH2 TRP A 108 5.398 5.509 3.553 1.00 0.00 H new ATOM 306 N THR A 109 6.697 0.653 0.409 1.00 0.00 N ATOM 307 CA THR A 109 5.522 0.175 1.139 1.00 0.00 C ATOM 308 C THR A 109 5.937 -0.384 2.513 1.00 0.00 C ATOM 309 O THR A 109 7.119 -0.604 2.777 1.00 0.00 O ATOM 310 CB THR A 109 4.783 -0.877 0.285 1.00 0.00 C ATOM 311 OG1 THR A 109 4.586 -0.363 -1.018 1.00 0.00 O ATOM 312 CG2 THR A 109 3.418 -1.206 0.901 1.00 0.00 C ATOM 0 H THR A 109 6.683 1.656 0.223 1.00 0.00 H new ATOM 0 HA THR A 109 4.838 1.003 1.324 1.00 0.00 H new ATOM 0 HB THR A 109 5.385 -1.785 0.248 1.00 0.00 H new ATOM 0 HG1 THR A 109 4.739 -1.073 -1.676 1.00 0.00 H new ATOM 0 HG21 THR A 109 2.911 -1.949 0.286 1.00 0.00 H new ATOM 0 HG22 THR A 109 3.559 -1.602 1.907 1.00 0.00 H new ATOM 0 HG23 THR A 109 2.813 -0.301 0.949 1.00 0.00 H new ATOM 320 N GLY A 110 4.954 -0.607 3.392 1.00 0.00 N ATOM 321 CA GLY A 110 5.206 -1.152 4.714 1.00 0.00 C ATOM 322 C GLY A 110 5.658 -0.054 5.673 1.00 0.00 C ATOM 323 O GLY A 110 4.909 0.327 6.571 1.00 0.00 O ATOM 0 H GLY A 110 3.971 -0.414 3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 110 4.302 -1.626 5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 110 5.971 -1.927 4.654 1.00 0.00 H new ATOM 327 N GLN A 111 6.887 0.446 5.489 1.00 0.00 N ATOM 328 CA GLN A 111 7.438 1.473 6.365 1.00 0.00 C ATOM 329 C GLN A 111 8.585 2.206 5.674 1.00 0.00 C ATOM 330 O GLN A 111 8.610 3.436 5.655 1.00 0.00 O ATOM 331 CB GLN A 111 7.939 0.811 7.657 1.00 0.00 C ATOM 332 CG GLN A 111 8.418 1.880 8.651 1.00 0.00 C ATOM 333 CD GLN A 111 9.460 1.308 9.604 1.00 0.00 C ATOM 334 OE1 GLN A 111 9.149 0.986 10.746 1.00 0.00 O ATOM 335 NE2 GLN A 111 10.703 1.182 9.131 1.00 0.00 N ATOM 0 H GLN A 111 7.514 0.152 4.740 1.00 0.00 H new ATOM 0 HA GLN A 111 6.661 2.200 6.601 1.00 0.00 H new ATOM 0 HB2 GLN A 111 7.140 0.220 8.105 1.00 0.00 H new ATOM 0 HB3 GLN A 111 8.754 0.124 7.430 1.00 0.00 H new ATOM 0 HG2 GLN A 111 8.841 2.724 8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 111 7.569 2.260 9.219 1.00 0.00 H new ATOM 0 HE21 GLN A 111 10.915 1.463 8.174 1.00 0.00 H new ATOM 0 HE22 GLN A 111 11.440 0.805 9.727 1.00 0.00 H new ATOM 344 N GLY A 112 9.544 1.454 5.128 1.00 0.00 N ATOM 345 CA GLY A 112 10.719 2.044 4.515 1.00 0.00 C ATOM 346 C GLY A 112 11.607 2.601 5.622 1.00 0.00 C ATOM 347 O GLY A 112 12.017 1.857 6.514 1.00 0.00 O ATOM 0 H GLY A 112 9.522 0.435 5.102 1.00 0.00 H new ATOM 0 HA2 GLY A 112 11.260 1.297 3.934 1.00 0.00 H new ATOM 0 HA3 GLY A 112 10.430 2.837 3.825 1.00 0.00 H new ATOM 351 N ARG A 113 11.893 3.908 5.579 1.00 0.00 N ATOM 352 CA ARG A 113 12.697 4.551 6.608 1.00 0.00 C ATOM 353 C ARG A 113 12.163 5.961 6.850 1.00 0.00 C ATOM 354 O ARG A 113 12.674 6.935 6.297 1.00 0.00 O ATOM 355 CB ARG A 113 14.175 4.561 6.183 1.00 0.00 C ATOM 356 CG ARG A 113 15.083 4.460 7.421 1.00 0.00 C ATOM 357 CD ARG A 113 14.764 5.579 8.421 1.00 0.00 C ATOM 358 NE ARG A 113 15.786 5.638 9.473 1.00 0.00 N ATOM 359 CZ ARG A 113 15.639 6.350 10.606 1.00 0.00 C ATOM 360 NH1 ARG A 113 14.494 7.002 10.860 1.00 0.00 N ATOM 361 NH2 ARG A 113 16.647 6.406 11.487 1.00 0.00 N ATOM 0 H ARG A 113 11.576 4.535 4.840 1.00 0.00 H new ATOM 0 HA ARG A 113 12.630 3.997 7.544 1.00 0.00 H new ATOM 0 HB2 ARG A 113 14.373 3.728 5.509 1.00 0.00 H new ATOM 0 HB3 ARG A 113 14.397 5.476 5.633 1.00 0.00 H new ATOM 0 HG2 ARG A 113 14.948 3.490 7.899 1.00 0.00 H new ATOM 0 HG3 ARG A 113 16.128 4.524 7.118 1.00 0.00 H new ATOM 0 HD2 ARG A 113 14.714 6.536 7.901 1.00 0.00 H new ATOM 0 HD3 ARG A 113 13.784 5.407 8.867 1.00 0.00 H new ATOM 0 HE ARG A 113 16.650 5.113 9.339 1.00 0.00 H new ATOM 0 HH11 ARG A 113 13.725 6.961 10.192 1.00 0.00 H new ATOM 0 HH12 ARG A 113 14.393 7.539 11.722 1.00 0.00 H new ATOM 0 HH21 ARG A 113 17.518 5.911 11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 113 16.543 6.944 12.348 1.00 0.00 H new ATOM 375 N THR A 114 11.130 6.062 7.688 1.00 0.00 N ATOM 376 CA THR A 114 10.520 7.336 8.024 1.00 0.00 C ATOM 377 C THR A 114 11.275 7.975 9.193 1.00 0.00 C ATOM 378 O THR A 114 11.844 7.261 10.020 1.00 0.00 O ATOM 379 CB THR A 114 9.052 7.097 8.404 1.00 0.00 C ATOM 380 OG1 THR A 114 8.919 5.827 9.013 1.00 0.00 O ATOM 381 CG2 THR A 114 8.179 7.153 7.152 1.00 0.00 C ATOM 0 H THR A 114 10.698 5.261 8.149 1.00 0.00 H new ATOM 0 HA THR A 114 10.567 8.011 7.170 1.00 0.00 H new ATOM 0 HB THR A 114 8.733 7.871 9.102 1.00 0.00 H new ATOM 0 HG1 THR A 114 7.982 5.677 9.256 1.00 0.00 H new ATOM 0 HG21 THR A 114 7.138 6.983 7.426 1.00 0.00 H new ATOM 0 HG22 THR A 114 8.276 8.133 6.685 1.00 0.00 H new ATOM 0 HG23 THR A 114 8.500 6.383 6.450 1.00 0.00 H new ATOM 389 N PRO A 115 11.283 9.324 9.283 1.00 0.00 N ATOM 390 CA PRO A 115 10.669 10.215 8.317 1.00 0.00 C ATOM 391 C PRO A 115 11.601 10.383 7.112 1.00 0.00 C ATOM 392 O PRO A 115 11.254 10.016 5.991 1.00 0.00 O ATOM 393 CB PRO A 115 10.495 11.540 9.060 1.00 0.00 C ATOM 394 CG PRO A 115 11.423 11.473 10.284 1.00 0.00 C ATOM 395 CD PRO A 115 11.907 10.023 10.385 1.00 0.00 C ATOM 0 HA PRO A 115 9.718 9.840 7.938 1.00 0.00 H new ATOM 0 HB2 PRO A 115 10.756 12.382 8.419 1.00 0.00 H new ATOM 0 HB3 PRO A 115 9.458 11.681 9.365 1.00 0.00 H new ATOM 0 HG2 PRO A 115 12.265 12.156 10.170 1.00 0.00 H new ATOM 0 HG3 PRO A 115 10.893 11.769 11.189 1.00 0.00 H new ATOM 0 HD2 PRO A 115 12.994 9.968 10.319 1.00 0.00 H new ATOM 0 HD3 PRO A 115 11.623 9.581 11.340 1.00 0.00 H new ATOM 403 N ALA A 116 12.791 10.941 7.368 1.00 0.00 N ATOM 404 CA ALA A 116 13.805 11.150 6.346 1.00 0.00 C ATOM 405 C ALA A 116 13.222 11.900 5.138 1.00 0.00 C ATOM 406 O ALA A 116 12.668 12.987 5.292 1.00 0.00 O ATOM 407 CB ALA A 116 14.402 9.794 5.944 1.00 0.00 C ATOM 0 H ALA A 116 13.071 11.259 8.296 1.00 0.00 H new ATOM 0 HA ALA A 116 14.603 11.775 6.747 1.00 0.00 H new ATOM 0 HB1 ALA A 116 15.163 9.944 5.178 1.00 0.00 H new ATOM 0 HB2 ALA A 116 14.854 9.322 6.817 1.00 0.00 H new ATOM 0 HB3 ALA A 116 13.614 9.151 5.551 1.00 0.00 H new ATOM 413 N VAL A 117 13.366 11.318 3.939 1.00 0.00 N ATOM 414 CA VAL A 117 12.927 11.937 2.696 1.00 0.00 C ATOM 415 C VAL A 117 11.437 12.299 2.733 1.00 0.00 C ATOM 416 O VAL A 117 11.042 13.298 2.139 1.00 0.00 O ATOM 417 CB VAL A 117 13.227 10.976 1.536 1.00 0.00 C ATOM 418 CG1 VAL A 117 12.715 11.564 0.218 1.00 0.00 C ATOM 419 CG2 VAL A 117 14.739 10.746 1.433 1.00 0.00 C ATOM 0 H VAL A 117 13.793 10.401 3.812 1.00 0.00 H new ATOM 0 HA VAL A 117 13.471 12.871 2.556 1.00 0.00 H new ATOM 0 HB VAL A 117 12.723 10.028 1.726 1.00 0.00 H new ATOM 0 HG11 VAL A 117 12.933 10.874 -0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 117 11.638 11.720 0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 117 13.209 12.517 0.029 1.00 0.00 H new ATOM 0 HG21 VAL A 117 14.948 10.064 0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 117 15.240 11.697 1.253 1.00 0.00 H new ATOM 0 HG23 VAL A 117 15.105 10.313 2.364 1.00 0.00 H new ATOM 429 N ILE A 118 10.609 11.493 3.417 1.00 0.00 N ATOM 430 CA ILE A 118 9.167 11.742 3.477 1.00 0.00 C ATOM 431 C ILE A 118 8.893 13.188 3.906 1.00 0.00 C ATOM 432 O ILE A 118 8.166 13.909 3.226 1.00 0.00 O ATOM 433 CB ILE A 118 8.508 10.751 4.455 1.00 0.00 C ATOM 434 CG1 ILE A 118 8.566 9.316 3.884 1.00 0.00 C ATOM 435 CG2 ILE A 118 7.054 11.166 4.719 1.00 0.00 C ATOM 436 CD1 ILE A 118 7.439 9.068 2.868 1.00 0.00 C ATOM 0 H ILE A 118 10.915 10.668 3.933 1.00 0.00 H new ATOM 0 HA ILE A 118 8.738 11.595 2.486 1.00 0.00 H new ATOM 0 HB ILE A 118 9.054 10.768 5.398 1.00 0.00 H new ATOM 0 HG12 ILE A 118 9.531 9.153 3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 118 8.488 8.596 4.698 1.00 0.00 H new ATOM 0 HG21 ILE A 118 6.594 10.461 5.411 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.034 12.166 5.153 1.00 0.00 H new ATOM 0 HG23 ILE A 118 6.500 11.167 3.780 1.00 0.00 H new ATOM 0 HD11 ILE A 118 7.510 8.049 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 118 6.474 9.207 3.355 1.00 0.00 H new ATOM 0 HD13 ILE A 118 7.533 9.772 2.041 1.00 0.00 H new ATOM 448 N LYS A 119 9.470 13.608 5.040 1.00 0.00 N ATOM 449 CA LYS A 119 9.253 14.951 5.566 1.00 0.00 C ATOM 450 C LYS A 119 10.217 15.953 4.933 1.00 0.00 C ATOM 451 O LYS A 119 9.846 17.100 4.709 1.00 0.00 O ATOM 452 CB LYS A 119 9.424 14.940 7.087 1.00 0.00 C ATOM 453 CG LYS A 119 8.272 14.159 7.733 1.00 0.00 C ATOM 454 CD LYS A 119 8.291 14.358 9.254 1.00 0.00 C ATOM 455 CE LYS A 119 7.652 15.706 9.615 1.00 0.00 C ATOM 456 NZ LYS A 119 7.624 15.905 11.076 1.00 0.00 N ATOM 0 H LYS A 119 10.091 13.031 5.608 1.00 0.00 H new ATOM 0 HA LYS A 119 8.238 15.261 5.317 1.00 0.00 H new ATOM 0 HB2 LYS A 119 10.378 14.484 7.352 1.00 0.00 H new ATOM 0 HB3 LYS A 119 9.442 15.961 7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 119 7.319 14.497 7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 119 8.362 13.099 7.496 1.00 0.00 H new ATOM 0 HD2 LYS A 119 7.750 13.547 9.742 1.00 0.00 H new ATOM 0 HD3 LYS A 119 9.317 14.323 9.621 1.00 0.00 H new ATOM 0 HE2 LYS A 119 8.212 16.515 9.145 1.00 0.00 H new ATOM 0 HE3 LYS A 119 6.637 15.749 9.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 7.187 16.824 11.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 7.070 15.145 11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 8.595 15.887 11.447 1.00 0.00 H new ATOM 470 N LYS A 120 11.454 15.530 4.653 1.00 0.00 N ATOM 471 CA LYS A 120 12.455 16.419 4.074 1.00 0.00 C ATOM 472 C LYS A 120 11.980 16.953 2.720 1.00 0.00 C ATOM 473 O LYS A 120 12.243 18.105 2.384 1.00 0.00 O ATOM 474 CB LYS A 120 13.779 15.664 3.927 1.00 0.00 C ATOM 475 CG LYS A 120 14.894 16.640 3.538 1.00 0.00 C ATOM 476 CD LYS A 120 16.223 15.882 3.419 1.00 0.00 C ATOM 477 CE LYS A 120 17.373 16.878 3.230 1.00 0.00 C ATOM 478 NZ LYS A 120 17.239 17.620 1.964 1.00 0.00 N ATOM 0 H LYS A 120 11.781 14.578 4.819 1.00 0.00 H new ATOM 0 HA LYS A 120 12.604 17.273 4.735 1.00 0.00 H new ATOM 0 HB2 LYS A 120 14.030 15.166 4.864 1.00 0.00 H new ATOM 0 HB3 LYS A 120 13.683 14.887 3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 120 14.654 17.124 2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 120 14.979 17.428 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 120 16.392 15.283 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 120 16.185 15.192 2.576 1.00 0.00 H new ATOM 0 HE2 LYS A 120 17.390 17.579 4.064 1.00 0.00 H new ATOM 0 HE3 LYS A 120 18.324 16.345 3.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 17.856 18.457 1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 17.515 17.006 1.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 16.251 17.922 1.841 1.00 0.00 H new ATOM 492 N ALA A 121 11.283 16.115 1.941 1.00 0.00 N ATOM 493 CA ALA A 121 10.804 16.501 0.621 1.00 0.00 C ATOM 494 C ALA A 121 9.521 17.335 0.722 1.00 0.00 C ATOM 495 O ALA A 121 8.549 17.065 0.020 1.00 0.00 O ATOM 496 CB ALA A 121 10.567 15.243 -0.210 1.00 0.00 C ATOM 0 H ALA A 121 11.041 15.162 2.211 1.00 0.00 H new ATOM 0 HA ALA A 121 11.557 17.121 0.135 1.00 0.00 H new ATOM 0 HB1 ALA A 121 10.208 15.523 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 121 11.501 14.689 -0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 121 9.823 14.617 0.282 1.00 0.00 H new ATOM 502 N MET A 122 9.535 18.355 1.587 1.00 0.00 N ATOM 503 CA MET A 122 8.416 19.274 1.742 1.00 0.00 C ATOM 504 C MET A 122 8.918 20.675 1.431 1.00 0.00 C ATOM 505 O MET A 122 8.438 21.319 0.499 1.00 0.00 O ATOM 506 CB MET A 122 7.860 19.190 3.166 1.00 0.00 C ATOM 507 CG MET A 122 7.103 17.871 3.352 1.00 0.00 C ATOM 508 SD MET A 122 6.481 17.602 5.033 1.00 0.00 S ATOM 509 CE MET A 122 5.295 18.968 5.138 1.00 0.00 C ATOM 0 H MET A 122 10.326 18.562 2.197 1.00 0.00 H new ATOM 0 HA MET A 122 7.606 19.015 1.060 1.00 0.00 H new ATOM 0 HB2 MET A 122 8.674 19.258 3.888 1.00 0.00 H new ATOM 0 HB3 MET A 122 7.194 20.032 3.356 1.00 0.00 H new ATOM 0 HG2 MET A 122 6.263 17.846 2.658 1.00 0.00 H new ATOM 0 HG3 MET A 122 7.763 17.046 3.084 1.00 0.00 H new ATOM 0 HE1 MET A 122 4.642 18.817 5.997 1.00 0.00 H new ATOM 0 HE2 MET A 122 5.833 19.909 5.252 1.00 0.00 H new ATOM 0 HE3 MET A 122 4.696 19.000 4.228 1.00 0.00 H new ATOM 519 N ASP A 123 9.904 21.135 2.210 1.00 0.00 N ATOM 520 CA ASP A 123 10.526 22.429 2.001 1.00 0.00 C ATOM 521 C ASP A 123 11.687 22.260 1.019 1.00 0.00 C ATOM 522 O ASP A 123 11.800 23.017 0.055 1.00 0.00 O ATOM 523 CB ASP A 123 10.995 23.005 3.348 1.00 0.00 C ATOM 524 CG ASP A 123 12.035 22.114 4.028 1.00 0.00 C ATOM 525 OD1 ASP A 123 11.843 20.878 3.995 1.00 0.00 O ATOM 526 OD2 ASP A 123 13.001 22.691 4.569 1.00 0.00 O ATOM 0 H ASP A 123 10.286 20.614 3.000 1.00 0.00 H new ATOM 0 HA ASP A 123 9.812 23.135 1.576 1.00 0.00 H new ATOM 0 HB2 ASP A 123 11.418 23.997 3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 123 10.136 23.126 4.008 1.00 0.00 H new ATOM 531 N GLU A 124 12.543 21.253 1.258 1.00 0.00 N ATOM 532 CA GLU A 124 13.661 20.961 0.376 1.00 0.00 C ATOM 533 C GLU A 124 13.156 20.139 -0.812 1.00 0.00 C ATOM 534 O GLU A 124 13.436 18.946 -0.906 1.00 0.00 O ATOM 535 CB GLU A 124 14.748 20.196 1.141 1.00 0.00 C ATOM 536 CG GLU A 124 15.404 21.111 2.180 1.00 0.00 C ATOM 537 CD GLU A 124 16.577 20.406 2.845 1.00 0.00 C ATOM 538 OE1 GLU A 124 17.615 20.253 2.158 1.00 0.00 O ATOM 539 OE2 GLU A 124 16.421 20.020 4.020 1.00 0.00 O ATOM 0 H GLU A 124 12.472 20.630 2.062 1.00 0.00 H new ATOM 0 HA GLU A 124 14.096 21.891 0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 124 14.313 19.326 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 124 15.500 19.825 0.445 1.00 0.00 H new ATOM 0 HG2 GLU A 124 15.747 22.028 1.701 1.00 0.00 H new ATOM 0 HG3 GLU A 124 14.671 21.400 2.933 1.00 0.00 H new ATOM 546 N GLN A 125 12.409 20.800 -1.709 1.00 0.00 N ATOM 547 CA GLN A 125 11.847 20.178 -2.905 1.00 0.00 C ATOM 548 C GLN A 125 10.652 19.301 -2.523 1.00 0.00 C ATOM 549 O GLN A 125 10.818 18.167 -2.079 1.00 0.00 O ATOM 550 CB GLN A 125 12.925 19.369 -3.652 1.00 0.00 C ATOM 551 CG GLN A 125 12.532 19.203 -5.129 1.00 0.00 C ATOM 552 CD GLN A 125 11.291 18.325 -5.282 1.00 0.00 C ATOM 553 OE1 GLN A 125 10.218 18.816 -5.628 1.00 0.00 O ATOM 554 NE2 GLN A 125 11.437 17.026 -5.023 1.00 0.00 N ATOM 0 H GLN A 125 12.179 21.790 -1.619 1.00 0.00 H new ATOM 0 HA GLN A 125 11.495 20.957 -3.581 1.00 0.00 H new ATOM 0 HB2 GLN A 125 13.887 19.876 -3.578 1.00 0.00 H new ATOM 0 HB3 GLN A 125 13.044 18.390 -3.187 1.00 0.00 H new ATOM 0 HG2 GLN A 125 12.343 20.182 -5.569 1.00 0.00 H new ATOM 0 HG3 GLN A 125 13.362 18.761 -5.680 1.00 0.00 H new ATOM 0 HE21 GLN A 125 12.346 16.662 -4.739 1.00 0.00 H new ATOM 0 HE22 GLN A 125 10.639 16.396 -5.109 1.00 0.00 H new ATOM 563 N GLY A 126 9.443 19.841 -2.710 1.00 0.00 N ATOM 564 CA GLY A 126 8.212 19.127 -2.426 1.00 0.00 C ATOM 565 C GLY A 126 7.149 19.550 -3.431 1.00 0.00 C ATOM 566 O GLY A 126 6.168 20.191 -3.066 1.00 0.00 O ATOM 0 H GLY A 126 9.300 20.787 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 126 8.379 18.051 -2.485 1.00 0.00 H new ATOM 0 HA3 GLY A 126 7.877 19.343 -1.411 1.00 0.00 H new ATOM 570 N LYS A 127 7.363 19.194 -4.707 1.00 0.00 N ATOM 571 CA LYS A 127 6.451 19.554 -5.784 1.00 0.00 C ATOM 572 C LYS A 127 5.023 19.109 -5.453 1.00 0.00 C ATOM 573 O LYS A 127 4.157 19.946 -5.200 1.00 0.00 O ATOM 574 CB LYS A 127 6.940 18.914 -7.090 1.00 0.00 C ATOM 575 CG LYS A 127 6.215 19.546 -8.286 1.00 0.00 C ATOM 576 CD LYS A 127 6.248 18.595 -9.495 1.00 0.00 C ATOM 577 CE LYS A 127 7.676 18.105 -9.771 1.00 0.00 C ATOM 578 NZ LYS A 127 8.609 19.233 -9.946 1.00 0.00 N ATOM 0 H LYS A 127 8.171 18.651 -5.012 1.00 0.00 H new ATOM 0 HA LYS A 127 6.437 20.637 -5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 127 8.016 19.052 -7.192 1.00 0.00 H new ATOM 0 HB3 LYS A 127 6.757 17.840 -7.069 1.00 0.00 H new ATOM 0 HG2 LYS A 127 5.182 19.768 -8.018 1.00 0.00 H new ATOM 0 HG3 LYS A 127 6.687 20.493 -8.547 1.00 0.00 H new ATOM 0 HD2 LYS A 127 5.597 17.741 -9.308 1.00 0.00 H new ATOM 0 HD3 LYS A 127 5.859 19.107 -10.375 1.00 0.00 H new ATOM 0 HE2 LYS A 127 8.013 17.478 -8.946 1.00 0.00 H new ATOM 0 HE3 LYS A 127 7.682 17.484 -10.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 9.336 18.977 -10.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 8.086 20.068 -10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 9.065 19.451 -9.037 1.00 0.00 H new ATOM 592 N SER A 128 4.776 17.791 -5.462 1.00 0.00 N ATOM 593 CA SER A 128 3.458 17.246 -5.178 1.00 0.00 C ATOM 594 C SER A 128 3.587 15.801 -4.708 1.00 0.00 C ATOM 595 O SER A 128 4.573 15.131 -5.016 1.00 0.00 O ATOM 596 CB SER A 128 2.592 17.313 -6.443 1.00 0.00 C ATOM 597 OG SER A 128 2.473 18.650 -6.885 1.00 0.00 O ATOM 0 H SER A 128 5.484 17.085 -5.666 1.00 0.00 H new ATOM 0 HA SER A 128 2.985 17.832 -4.390 1.00 0.00 H new ATOM 0 HB2 SER A 128 3.036 16.701 -7.229 1.00 0.00 H new ATOM 0 HB3 SER A 128 1.604 16.901 -6.238 1.00 0.00 H new ATOM 0 HG SER A 128 1.920 18.679 -7.693 1.00 0.00 H new ATOM 603 N LEU A 129 2.579 15.318 -3.970 1.00 0.00 N ATOM 604 CA LEU A 129 2.564 13.942 -3.490 1.00 0.00 C ATOM 605 C LEU A 129 2.431 12.977 -4.673 1.00 0.00 C ATOM 606 O LEU A 129 2.755 11.800 -4.549 1.00 0.00 O ATOM 607 CB LEU A 129 1.414 13.755 -2.485 1.00 0.00 C ATOM 608 CG LEU A 129 0.048 13.982 -3.163 1.00 0.00 C ATOM 609 CD1 LEU A 129 -0.606 12.634 -3.481 1.00 0.00 C ATOM 610 CD2 LEU A 129 -0.862 14.774 -2.220 1.00 0.00 C ATOM 0 H LEU A 129 1.764 15.866 -3.695 1.00 0.00 H new ATOM 0 HA LEU A 129 3.502 13.722 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 129 1.453 12.750 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 129 1.533 14.452 -1.656 1.00 0.00 H new ATOM 0 HG LEU A 129 0.196 14.539 -4.088 1.00 0.00 H new ATOM 0 HD11 LEU A 129 -1.571 12.802 -3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 129 0.038 12.066 -4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 129 -0.752 12.073 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 129 -1.828 14.936 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 129 -1.003 14.214 -1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 129 -0.403 15.737 -1.995 1.00 0.00 H new ATOM 622 N ASP A 130 1.958 13.488 -5.821 1.00 0.00 N ATOM 623 CA ASP A 130 1.799 12.696 -7.032 1.00 0.00 C ATOM 624 C ASP A 130 3.121 12.009 -7.388 1.00 0.00 C ATOM 625 O ASP A 130 3.138 10.824 -7.717 1.00 0.00 O ATOM 626 CB ASP A 130 1.340 13.626 -8.162 1.00 0.00 C ATOM 627 CG ASP A 130 1.322 12.903 -9.502 1.00 0.00 C ATOM 628 OD1 ASP A 130 0.772 11.784 -9.541 1.00 0.00 O ATOM 629 OD2 ASP A 130 1.862 13.488 -10.466 1.00 0.00 O ATOM 0 H ASP A 130 1.677 14.463 -5.927 1.00 0.00 H new ATOM 0 HA ASP A 130 1.052 11.917 -6.880 1.00 0.00 H new ATOM 0 HB2 ASP A 130 0.344 14.008 -7.939 1.00 0.00 H new ATOM 0 HB3 ASP A 130 2.006 14.487 -8.220 1.00 0.00 H new ATOM 634 N ASP A 131 4.228 12.756 -7.316 1.00 0.00 N ATOM 635 CA ASP A 131 5.548 12.219 -7.622 1.00 0.00 C ATOM 636 C ASP A 131 5.906 11.101 -6.638 1.00 0.00 C ATOM 637 O ASP A 131 6.609 10.161 -7.001 1.00 0.00 O ATOM 638 CB ASP A 131 6.579 13.346 -7.552 1.00 0.00 C ATOM 639 CG ASP A 131 6.264 14.436 -8.568 1.00 0.00 C ATOM 640 OD1 ASP A 131 6.323 14.119 -9.778 1.00 0.00 O ATOM 641 OD2 ASP A 131 5.966 15.561 -8.119 1.00 0.00 O ATOM 0 H ASP A 131 4.230 13.740 -7.046 1.00 0.00 H new ATOM 0 HA ASP A 131 5.545 11.798 -8.628 1.00 0.00 H new ATOM 0 HB2 ASP A 131 6.591 13.771 -6.548 1.00 0.00 H new ATOM 0 HB3 ASP A 131 7.575 12.945 -7.740 1.00 0.00 H new ATOM 646 N PHE A 132 5.421 11.211 -5.396 1.00 0.00 N ATOM 647 CA PHE A 132 5.696 10.222 -4.362 1.00 0.00 C ATOM 648 C PHE A 132 4.734 9.032 -4.471 1.00 0.00 C ATOM 649 O PHE A 132 4.911 8.035 -3.771 1.00 0.00 O ATOM 650 CB PHE A 132 5.582 10.882 -2.985 1.00 0.00 C ATOM 651 CG PHE A 132 6.895 11.435 -2.480 1.00 0.00 C ATOM 652 CD1 PHE A 132 7.537 12.477 -3.176 1.00 0.00 C ATOM 653 CD2 PHE A 132 7.481 10.903 -1.317 1.00 0.00 C ATOM 654 CE1 PHE A 132 8.762 12.981 -2.711 1.00 0.00 C ATOM 655 CE2 PHE A 132 8.705 11.409 -0.852 1.00 0.00 C ATOM 656 CZ PHE A 132 9.347 12.444 -1.551 1.00 0.00 C ATOM 0 H PHE A 132 4.832 11.984 -5.087 1.00 0.00 H new ATOM 0 HA PHE A 132 6.709 9.842 -4.497 1.00 0.00 H new ATOM 0 HB2 PHE A 132 4.851 11.689 -3.035 1.00 0.00 H new ATOM 0 HB3 PHE A 132 5.203 10.152 -2.270 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.087 12.888 -4.067 1.00 0.00 H new ATOM 0 HD2 PHE A 132 6.989 10.105 -0.781 1.00 0.00 H new ATOM 0 HE1 PHE A 132 9.255 13.781 -3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 132 9.153 11.003 0.043 1.00 0.00 H new ATOM 0 HZ PHE A 132 10.292 12.828 -1.197 1.00 0.00 H new ATOM 666 N LEU A 133 3.723 9.126 -5.343 1.00 0.00 N ATOM 667 CA LEU A 133 2.779 8.038 -5.547 1.00 0.00 C ATOM 668 C LEU A 133 3.371 7.054 -6.558 1.00 0.00 C ATOM 669 O LEU A 133 4.518 7.212 -6.980 1.00 0.00 O ATOM 670 CB LEU A 133 1.431 8.610 -6.035 1.00 0.00 C ATOM 671 CG LEU A 133 0.302 8.334 -5.020 1.00 0.00 C ATOM 672 CD1 LEU A 133 0.018 6.830 -4.927 1.00 0.00 C ATOM 673 CD2 LEU A 133 0.677 8.880 -3.637 1.00 0.00 C ATOM 0 H LEU A 133 3.543 9.950 -5.917 1.00 0.00 H new ATOM 0 HA LEU A 133 2.598 7.507 -4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 133 1.526 9.684 -6.193 1.00 0.00 H new ATOM 0 HB3 LEU A 133 1.173 8.168 -6.997 1.00 0.00 H new ATOM 0 HG LEU A 133 -0.598 8.841 -5.367 1.00 0.00 H new ATOM 0 HD11 LEU A 133 -0.781 6.654 -4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 133 -0.286 6.456 -5.905 1.00 0.00 H new ATOM 0 HD13 LEU A 133 0.919 6.309 -4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 133 -0.131 8.676 -2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 133 1.590 8.396 -3.290 1.00 0.00 H new ATOM 0 HD23 LEU A 133 0.839 9.956 -3.702 1.00 0.00 H new ATOM 685 N ILE A 134 2.597 6.033 -6.941 1.00 0.00 N ATOM 686 CA ILE A 134 3.060 5.022 -7.882 1.00 0.00 C ATOM 687 C ILE A 134 3.063 5.604 -9.301 1.00 0.00 C ATOM 688 O ILE A 134 2.233 5.240 -10.134 1.00 0.00 O ATOM 689 CB ILE A 134 2.156 3.776 -7.787 1.00 0.00 C ATOM 690 CG1 ILE A 134 1.981 3.340 -6.316 1.00 0.00 C ATOM 691 CG2 ILE A 134 2.771 2.625 -8.598 1.00 0.00 C ATOM 692 CD1 ILE A 134 3.337 3.241 -5.607 1.00 0.00 C ATOM 0 H ILE A 134 1.643 5.890 -6.609 1.00 0.00 H new ATOM 0 HA ILE A 134 4.079 4.722 -7.636 1.00 0.00 H new ATOM 0 HB ILE A 134 1.177 4.027 -8.194 1.00 0.00 H new ATOM 0 HG12 ILE A 134 1.345 4.055 -5.794 1.00 0.00 H new ATOM 0 HG13 ILE A 134 1.475 2.375 -6.277 1.00 0.00 H new ATOM 0 HG21 ILE A 134 2.129 1.747 -8.528 1.00 0.00 H new ATOM 0 HG22 ILE A 134 2.864 2.924 -9.642 1.00 0.00 H new ATOM 0 HG23 ILE A 134 3.757 2.386 -8.200 1.00 0.00 H new ATOM 0 HD11 ILE A 134 3.185 2.932 -4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 134 3.961 2.507 -6.117 1.00 0.00 H new ATOM 0 HD13 ILE A 134 3.830 4.213 -5.627 1.00 0.00 H new ATOM 704 N LYS A 135 4.006 6.514 -9.566 1.00 0.00 N ATOM 705 CA LYS A 135 4.135 7.143 -10.867 1.00 0.00 C ATOM 706 C LYS A 135 4.927 6.221 -11.794 1.00 0.00 C ATOM 707 O LYS A 135 6.115 6.445 -12.034 1.00 0.00 O ATOM 708 CB LYS A 135 4.825 8.504 -10.699 1.00 0.00 C ATOM 709 CG LYS A 135 4.827 9.258 -12.037 1.00 0.00 C ATOM 710 CD LYS A 135 5.242 10.719 -11.815 1.00 0.00 C ATOM 711 CE LYS A 135 4.052 11.524 -11.283 1.00 0.00 C ATOM 712 NZ LYS A 135 4.365 12.963 -11.223 1.00 0.00 N ATOM 0 H LYS A 135 4.694 6.828 -8.882 1.00 0.00 H new ATOM 0 HA LYS A 135 3.155 7.311 -11.313 1.00 0.00 H new ATOM 0 HB2 LYS A 135 4.308 9.092 -9.941 1.00 0.00 H new ATOM 0 HB3 LYS A 135 5.848 8.362 -10.350 1.00 0.00 H new ATOM 0 HG2 LYS A 135 5.514 8.778 -12.734 1.00 0.00 H new ATOM 0 HG3 LYS A 135 3.836 9.217 -12.488 1.00 0.00 H new ATOM 0 HD2 LYS A 135 6.070 10.767 -11.108 1.00 0.00 H new ATOM 0 HD3 LYS A 135 5.596 11.152 -12.751 1.00 0.00 H new ATOM 0 HE2 LYS A 135 3.186 11.364 -11.925 1.00 0.00 H new ATOM 0 HE3 LYS A 135 3.783 11.166 -10.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 3.530 13.486 -10.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 5.155 13.119 -10.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 4.631 13.300 -12.170 1.00 0.00 H new ATOM 726 N GLN A 136 4.253 5.180 -12.306 1.00 0.00 N ATOM 727 CA GLN A 136 4.861 4.208 -13.205 1.00 0.00 C ATOM 728 C GLN A 136 6.118 3.617 -12.558 1.00 0.00 C ATOM 729 O GLN A 136 5.962 3.074 -11.443 1.00 0.00 O ATOM 730 CB GLN A 136 5.173 4.882 -14.552 1.00 0.00 C ATOM 731 CG GLN A 136 5.494 3.818 -15.606 1.00 0.00 C ATOM 732 CD GLN A 136 5.966 4.463 -16.903 1.00 0.00 C ATOM 733 OE1 GLN A 136 5.254 4.447 -17.903 1.00 0.00 O ATOM 734 NE2 GLN A 136 7.171 5.034 -16.883 1.00 0.00 N ATOM 735 OXT GLN A 136 7.222 3.971 -13.034 1.00 0.00 O ATOM 0 H GLN A 136 3.271 4.995 -12.103 1.00 0.00 H new ATOM 0 HA GLN A 136 4.169 3.386 -13.392 1.00 0.00 H new ATOM 0 HB2 GLN A 136 4.321 5.481 -14.875 1.00 0.00 H new ATOM 0 HB3 GLN A 136 6.017 5.563 -14.441 1.00 0.00 H new ATOM 0 HG2 GLN A 136 6.265 3.146 -15.228 1.00 0.00 H new ATOM 0 HG3 GLN A 136 4.609 3.212 -15.798 1.00 0.00 H new ATOM 0 HE21 GLN A 136 7.727 5.022 -16.028 1.00 0.00 H new ATOM 0 HE22 GLN A 136 7.537 5.483 -17.723 1.00 0.00 H new TER 744 GLN A 136