USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 334 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 18 HIS : no HD1:sc= -7.68! C(o=-22!,f=-17!) USER MOD Set 1.2: A 20 THR OG1 : rot 180:sc= 0.227 USER MOD Set 1.3: A 35 HIS : no HE2:sc= -1.33 K(o=-22,f=-19!) USER MOD Set 1.4: A 38 TYR OH : rot -32:sc= -12.8! USER MOD Single : A 1 VAL N :NH3+ 167:sc= -0.272 (180deg=-0.694) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00272 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc=-0.00344 USER MOD Single : A 12 HIS : no HD1:sc= -16.1! C(o=-16!,f=-14!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -2.12! USER MOD Single : A 14 GLN : amide:sc=-0.00411 X(o=-0.0041,f=-0.14) USER MOD Single : A 26 GLN : amide:sc= -8! C(o=-8!,f=-10!) USER MOD Single : A 29 LYS NZ :NH3+ 149:sc= -0.547 (180deg=-1.84!) USER MOD Single : A 36 SER OG : rot -63:sc= 1.03 USER MOD Single : A 45 HIS : no HD1:sc= -0.389 X(o=-0.39,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.805 17.581 13.072 1.00 0.00 N ATOM 2 CA VAL A 1 3.198 17.173 11.816 1.00 0.00 C ATOM 3 C VAL A 1 4.242 16.451 10.961 1.00 0.00 C ATOM 4 O VAL A 1 5.369 16.921 10.821 1.00 0.00 O ATOM 5 CB VAL A 1 2.585 18.385 11.112 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.132 18.594 11.546 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.418 19.644 11.363 1.00 0.00 C ATOM 0 H1 VAL A 1 3.179 18.254 13.558 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.950 16.746 13.675 1.00 0.00 H new ATOM 0 H3 VAL A 1 4.721 18.035 12.883 1.00 0.00 H new ATOM 0 HA VAL A 1 2.383 16.472 11.996 1.00 0.00 H new ATOM 0 HB VAL A 1 2.590 18.188 10.040 1.00 0.00 H new ATOM 0 HG11 VAL A 1 0.720 19.462 11.031 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.546 17.710 11.294 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.094 18.759 12.623 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.961 20.491 10.852 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.459 19.846 12.433 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.428 19.493 10.983 1.00 0.00 H new ATOM 17 N VAL A 2 3.829 15.318 10.412 1.00 0.00 N ATOM 18 CA VAL A 2 4.712 14.526 9.575 1.00 0.00 C ATOM 19 C VAL A 2 3.936 14.015 8.359 1.00 0.00 C ATOM 20 O VAL A 2 3.866 14.690 7.334 1.00 0.00 O ATOM 21 CB VAL A 2 5.343 13.400 10.398 1.00 0.00 C ATOM 22 CG1 VAL A 2 4.356 12.860 11.435 1.00 0.00 C ATOM 23 CG2 VAL A 2 5.855 12.278 9.492 1.00 0.00 C ATOM 0 H VAL A 2 2.893 14.930 10.531 1.00 0.00 H new ATOM 0 HA VAL A 2 5.533 15.138 9.202 1.00 0.00 H new ATOM 0 HB VAL A 2 6.198 13.815 10.932 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.829 12.061 12.006 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.062 13.664 12.110 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.473 12.470 10.928 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.298 11.491 10.102 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.025 11.867 8.917 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.607 12.675 8.810 1.00 0.00 H new ATOM 33 N SER A 3 3.372 12.825 8.515 1.00 0.00 N ATOM 34 CA SER A 3 2.603 12.216 7.444 1.00 0.00 C ATOM 35 C SER A 3 1.766 13.280 6.729 1.00 0.00 C ATOM 36 O SER A 3 1.126 14.108 7.375 1.00 0.00 O ATOM 37 CB SER A 3 1.701 11.102 7.977 1.00 0.00 C ATOM 38 OG SER A 3 1.242 11.374 9.299 1.00 0.00 O ATOM 0 H SER A 3 3.433 12.267 9.367 1.00 0.00 H new ATOM 0 HA SER A 3 3.300 11.773 6.733 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.845 10.980 7.314 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.247 10.159 7.970 1.00 0.00 H new ATOM 0 HG SER A 3 0.668 10.641 9.603 1.00 0.00 H new ATOM 44 N HIS A 4 1.799 13.223 5.406 1.00 0.00 N ATOM 45 CA HIS A 4 1.053 14.171 4.597 1.00 0.00 C ATOM 46 C HIS A 4 0.587 13.491 3.309 1.00 0.00 C ATOM 47 O HIS A 4 1.129 13.749 2.235 1.00 0.00 O ATOM 48 CB HIS A 4 1.879 15.433 4.337 1.00 0.00 C ATOM 49 CG HIS A 4 1.157 16.718 4.663 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.262 17.346 5.892 1.00 0.00 N ATOM 51 CD2 HIS A 4 0.320 17.486 3.909 1.00 0.00 C ATOM 52 CE1 HIS A 4 0.517 18.442 5.867 1.00 0.00 C ATOM 53 NE2 HIS A 4 -0.067 18.526 4.637 1.00 0.00 N ATOM 0 H HIS A 4 2.331 12.534 4.874 1.00 0.00 H new ATOM 0 HA HIS A 4 0.164 14.495 5.138 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.795 15.383 4.926 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.176 15.451 3.288 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.022 17.282 2.891 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.394 19.145 6.678 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.697 19.266 4.328 1.00 0.00 H new ATOM 61 N PHE A 5 -0.415 12.636 3.457 1.00 0.00 N ATOM 62 CA PHE A 5 -0.960 11.918 2.319 1.00 0.00 C ATOM 63 C PHE A 5 -2.295 12.521 1.878 1.00 0.00 C ATOM 64 O PHE A 5 -2.901 13.300 2.612 1.00 0.00 O ATOM 65 CB PHE A 5 -1.190 10.474 2.770 1.00 0.00 C ATOM 66 CG PHE A 5 -2.400 9.803 2.117 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.642 9.977 2.644 1.00 0.00 C ATOM 68 CD2 PHE A 5 -2.235 9.033 1.008 1.00 0.00 C ATOM 69 CE1 PHE A 5 -4.765 9.355 2.038 1.00 0.00 C ATOM 70 CE2 PHE A 5 -3.358 8.410 0.401 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.599 8.585 0.929 1.00 0.00 C ATOM 0 H PHE A 5 -0.863 12.425 4.349 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.270 11.977 1.477 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.298 9.888 2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.319 10.458 3.852 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.774 10.589 3.524 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.249 8.895 0.589 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.751 9.493 2.457 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.226 7.798 -0.479 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.453 8.112 0.467 1.00 0.00 H new ATOM 81 N ASN A 6 -2.716 12.136 0.682 1.00 0.00 N ATOM 82 CA ASN A 6 -3.968 12.629 0.134 1.00 0.00 C ATOM 83 C ASN A 6 -4.683 11.492 -0.598 1.00 0.00 C ATOM 84 O ASN A 6 -5.486 10.774 -0.006 1.00 0.00 O ATOM 85 CB ASN A 6 -3.724 13.758 -0.869 1.00 0.00 C ATOM 86 CG ASN A 6 -3.896 15.127 -0.207 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.930 15.768 -0.307 1.00 0.00 O ATOM 88 ND2 ASN A 6 -2.830 15.536 0.473 1.00 0.00 N ATOM 0 H ASN A 6 -2.212 11.488 0.077 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.572 13.005 0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.718 13.673 -1.280 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.419 13.664 -1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.845 16.436 0.952 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -1.997 14.949 0.516 1.00 0.00 H new ATOM 95 N ASP A 7 -4.363 11.362 -1.878 1.00 0.00 N ATOM 96 CA ASP A 7 -4.964 10.324 -2.698 1.00 0.00 C ATOM 97 C ASP A 7 -3.859 9.478 -3.333 1.00 0.00 C ATOM 98 O ASP A 7 -2.697 9.881 -3.352 1.00 0.00 O ATOM 99 CB ASP A 7 -5.802 10.929 -3.825 1.00 0.00 C ATOM 100 CG ASP A 7 -6.424 12.292 -3.510 1.00 0.00 C ATOM 101 OD1 ASP A 7 -5.653 13.305 -3.723 1.00 0.00 O ATOM 102 OD2 ASP A 7 -7.584 12.381 -3.082 1.00 0.00 O ATOM 0 H ASP A 7 -3.695 11.958 -2.367 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.604 9.717 -2.058 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.174 11.029 -4.710 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.601 10.232 -4.078 1.00 0.00 H new ATOM 107 N CYS A 8 -4.260 8.320 -3.836 1.00 0.00 N ATOM 108 CA CYS A 8 -3.317 7.413 -4.470 1.00 0.00 C ATOM 109 C CYS A 8 -3.627 7.369 -5.968 1.00 0.00 C ATOM 110 O CYS A 8 -4.586 6.725 -6.389 1.00 0.00 O ATOM 111 CB CYS A 8 -3.360 6.020 -3.838 1.00 0.00 C ATOM 112 SG CYS A 8 -3.340 4.634 -5.032 1.00 0.00 S ATOM 0 H CYS A 8 -5.224 7.989 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.301 7.777 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.508 5.915 -3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.259 5.941 -3.227 1.00 0.00 H new ATOM 117 N PRO A 9 -2.773 8.081 -6.752 1.00 0.00 N ATOM 118 CA PRO A 9 -2.946 8.130 -8.194 1.00 0.00 C ATOM 119 C PRO A 9 -2.502 6.818 -8.844 1.00 0.00 C ATOM 120 O PRO A 9 -2.189 5.853 -8.150 1.00 0.00 O ATOM 121 CB PRO A 9 -2.125 9.326 -8.649 1.00 0.00 C ATOM 122 CG PRO A 9 -1.156 9.621 -7.515 1.00 0.00 C ATOM 123 CD PRO A 9 -1.627 8.858 -6.288 1.00 0.00 C ATOM 0 HA PRO A 9 -3.989 8.245 -8.489 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.590 9.104 -9.572 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.765 10.185 -8.850 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.145 9.318 -7.788 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.123 10.691 -7.310 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.841 8.211 -5.898 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.909 9.537 -5.483 1.00 0.00 H new ATOM 131 N ASP A 10 -2.488 6.826 -10.169 1.00 0.00 N ATOM 132 CA ASP A 10 -2.087 5.649 -10.920 1.00 0.00 C ATOM 133 C ASP A 10 -0.907 4.978 -10.215 1.00 0.00 C ATOM 134 O ASP A 10 -0.883 3.757 -10.063 1.00 0.00 O ATOM 135 CB ASP A 10 -1.642 6.023 -12.335 1.00 0.00 C ATOM 136 CG ASP A 10 -2.074 5.044 -13.429 1.00 0.00 C ATOM 137 OD1 ASP A 10 -3.179 5.151 -13.982 1.00 0.00 O ATOM 138 OD2 ASP A 10 -1.211 4.128 -13.712 1.00 0.00 O ATOM 0 H ASP A 10 -2.748 7.629 -10.742 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.944 4.978 -10.978 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.037 7.010 -12.575 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.555 6.103 -12.349 1.00 0.00 H new ATOM 143 N SER A 11 0.045 5.804 -9.806 1.00 0.00 N ATOM 144 CA SER A 11 1.226 5.305 -9.122 1.00 0.00 C ATOM 145 C SER A 11 0.839 4.172 -8.169 1.00 0.00 C ATOM 146 O SER A 11 -0.317 4.066 -7.762 1.00 0.00 O ATOM 147 CB SER A 11 1.933 6.425 -8.356 1.00 0.00 C ATOM 148 OG SER A 11 3.194 6.007 -7.843 1.00 0.00 O ATOM 0 H SER A 11 0.022 6.816 -9.935 1.00 0.00 H new ATOM 0 HA SER A 11 1.918 4.921 -9.871 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.076 7.281 -9.015 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.299 6.758 -7.534 1.00 0.00 H new ATOM 0 HG SER A 11 3.614 6.750 -7.362 1.00 0.00 H new ATOM 154 N HIS A 12 1.829 3.354 -7.841 1.00 0.00 N ATOM 155 CA HIS A 12 1.607 2.233 -6.943 1.00 0.00 C ATOM 156 C HIS A 12 1.035 1.052 -7.729 1.00 0.00 C ATOM 157 O HIS A 12 1.516 -0.072 -7.604 1.00 0.00 O ATOM 158 CB HIS A 12 0.721 2.648 -5.766 1.00 0.00 C ATOM 159 CG HIS A 12 -0.585 1.893 -5.685 1.00 0.00 C ATOM 160 ND1 HIS A 12 -0.858 0.971 -4.690 1.00 0.00 N ATOM 161 CD2 HIS A 12 -1.689 1.935 -6.486 1.00 0.00 C ATOM 162 CE1 HIS A 12 -2.074 0.486 -4.892 1.00 0.00 C ATOM 163 NE2 HIS A 12 -2.587 1.084 -6.006 1.00 0.00 N ATOM 0 H HIS A 12 2.786 3.445 -8.181 1.00 0.00 H new ATOM 0 HA HIS A 12 2.556 1.912 -6.513 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.273 2.499 -4.838 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.508 3.714 -5.843 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.811 2.555 -7.362 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.572 -0.253 -4.282 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.509 0.906 -6.404 1.00 0.00 H new ATOM 171 N THR A 13 0.016 1.348 -8.523 1.00 0.00 N ATOM 172 CA THR A 13 -0.627 0.325 -9.330 1.00 0.00 C ATOM 173 C THR A 13 -0.954 -0.901 -8.474 1.00 0.00 C ATOM 174 O THR A 13 -2.041 -0.997 -7.908 1.00 0.00 O ATOM 175 CB THR A 13 0.288 0.013 -10.515 1.00 0.00 C ATOM 176 OG1 THR A 13 1.480 -0.483 -9.912 1.00 0.00 O ATOM 177 CG2 THR A 13 0.740 1.275 -11.253 1.00 0.00 C ATOM 0 H THR A 13 -0.380 2.282 -8.625 1.00 0.00 H new ATOM 0 HA THR A 13 -1.583 0.673 -9.723 1.00 0.00 H new ATOM 0 HB THR A 13 -0.230 -0.648 -11.210 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.129 -0.712 -10.610 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.387 0.998 -12.085 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.132 1.806 -11.633 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.288 1.921 -10.567 1.00 0.00 H new ATOM 185 N GLN A 14 0.010 -1.809 -8.407 1.00 0.00 N ATOM 186 CA GLN A 14 -0.161 -3.025 -7.630 1.00 0.00 C ATOM 187 C GLN A 14 0.404 -2.839 -6.221 1.00 0.00 C ATOM 188 O GLN A 14 -0.211 -2.181 -5.384 1.00 0.00 O ATOM 189 CB GLN A 14 0.492 -4.219 -8.330 1.00 0.00 C ATOM 190 CG GLN A 14 -0.286 -4.609 -9.588 1.00 0.00 C ATOM 191 CD GLN A 14 0.576 -4.436 -10.841 1.00 0.00 C ATOM 192 OE1 GLN A 14 1.718 -4.862 -10.905 1.00 0.00 O ATOM 193 NE2 GLN A 14 -0.033 -3.790 -11.831 1.00 0.00 N ATOM 0 H GLN A 14 0.911 -1.727 -8.878 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.228 -3.233 -7.547 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.520 -3.972 -8.596 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.534 -5.067 -7.647 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.616 -5.645 -9.509 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.182 -3.994 -9.671 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.991 -3.460 -11.711 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.457 -3.625 -12.710 1.00 0.00 H new ATOM 202 N PHE A 15 1.571 -3.430 -6.003 1.00 0.00 N ATOM 203 CA PHE A 15 2.226 -3.337 -4.709 1.00 0.00 C ATOM 204 C PHE A 15 1.520 -4.215 -3.674 1.00 0.00 C ATOM 205 O PHE A 15 1.963 -4.308 -2.529 1.00 0.00 O ATOM 206 CB PHE A 15 2.138 -1.875 -4.267 1.00 0.00 C ATOM 207 CG PHE A 15 3.457 -1.304 -3.741 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.331 -0.711 -4.599 1.00 0.00 C ATOM 209 CD2 PHE A 15 3.755 -1.389 -2.418 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.555 -0.182 -4.111 1.00 0.00 C ATOM 211 CE2 PHE A 15 4.979 -0.860 -1.929 1.00 0.00 C ATOM 212 CZ PHE A 15 5.853 -0.267 -2.787 1.00 0.00 C ATOM 0 H PHE A 15 2.079 -3.974 -6.700 1.00 0.00 H new ATOM 0 HA PHE A 15 3.259 -3.675 -4.789 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.803 -1.271 -5.110 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.379 -1.786 -3.489 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.094 -0.643 -5.650 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.060 -1.859 -1.738 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.249 0.288 -4.792 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.216 -0.928 -0.877 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.784 0.136 -2.416 1.00 0.00 H new ATOM 222 N CYS A 16 0.434 -4.834 -4.111 1.00 0.00 N ATOM 223 CA CYS A 16 -0.337 -5.700 -3.235 1.00 0.00 C ATOM 224 C CYS A 16 -1.278 -6.543 -4.100 1.00 0.00 C ATOM 225 O CYS A 16 -1.806 -6.060 -5.101 1.00 0.00 O ATOM 226 CB CYS A 16 -1.098 -4.901 -2.176 1.00 0.00 C ATOM 227 SG CYS A 16 -1.481 -3.174 -2.645 1.00 0.00 S ATOM 0 H CYS A 16 0.069 -4.753 -5.060 1.00 0.00 H new ATOM 0 HA CYS A 16 0.336 -6.357 -2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.032 -5.417 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.511 -4.892 -1.257 1.00 0.00 H new ATOM 232 N PHE A 17 -1.458 -7.787 -3.682 1.00 0.00 N ATOM 233 CA PHE A 17 -2.325 -8.701 -4.405 1.00 0.00 C ATOM 234 C PHE A 17 -3.792 -8.286 -4.272 1.00 0.00 C ATOM 235 O PHE A 17 -4.594 -8.529 -5.173 1.00 0.00 O ATOM 236 CB PHE A 17 -2.140 -10.085 -3.778 1.00 0.00 C ATOM 237 CG PHE A 17 -1.254 -11.025 -4.597 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.066 -10.583 -5.091 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.654 -12.304 -4.831 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.756 -11.456 -5.851 1.00 0.00 C ATOM 241 CE2 PHE A 17 -0.831 -13.176 -5.591 1.00 0.00 C ATOM 242 CZ PHE A 17 0.357 -12.734 -6.085 1.00 0.00 C ATOM 0 H PHE A 17 -1.018 -8.183 -2.852 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.068 -8.697 -5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.707 -9.968 -2.785 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.118 -10.547 -3.647 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.252 -9.568 -4.905 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.597 -12.656 -4.439 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.699 -11.104 -6.243 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.148 -14.191 -5.777 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.983 -13.398 -6.663 1.00 0.00 H new ATOM 252 N HIS A 18 -4.098 -7.666 -3.142 1.00 0.00 N ATOM 253 CA HIS A 18 -5.454 -7.215 -2.880 1.00 0.00 C ATOM 254 C HIS A 18 -5.501 -6.483 -1.537 1.00 0.00 C ATOM 255 O HIS A 18 -5.896 -7.059 -0.525 1.00 0.00 O ATOM 256 CB HIS A 18 -6.439 -8.383 -2.952 1.00 0.00 C ATOM 257 CG HIS A 18 -7.259 -8.574 -1.699 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.343 -7.774 -1.383 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.142 -9.482 -0.687 1.00 0.00 C ATOM 260 CE1 HIS A 18 -8.849 -8.189 -0.231 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.103 -9.248 0.199 1.00 0.00 N ATOM 0 H HIS A 18 -3.430 -7.465 -2.398 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.761 -6.508 -3.651 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.113 -8.225 -3.794 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.885 -9.300 -3.155 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.395 -10.259 -0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.702 -7.764 0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -8.258 -9.773 1.059 1.00 0.00 H new ATOM 269 N GLY A 19 -5.091 -5.223 -1.572 1.00 0.00 N ATOM 270 CA GLY A 19 -5.081 -4.407 -0.370 1.00 0.00 C ATOM 271 C GLY A 19 -5.380 -2.942 -0.700 1.00 0.00 C ATOM 272 O GLY A 19 -5.729 -2.616 -1.833 1.00 0.00 O ATOM 0 H GLY A 19 -4.764 -4.748 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.822 -4.783 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.109 -4.483 0.117 1.00 0.00 H new ATOM 276 N THR A 20 -5.230 -2.099 0.311 1.00 0.00 N ATOM 277 CA THR A 20 -5.479 -0.677 0.143 1.00 0.00 C ATOM 278 C THR A 20 -4.293 -0.006 -0.552 1.00 0.00 C ATOM 279 O THR A 20 -3.233 -0.613 -0.703 1.00 0.00 O ATOM 280 CB THR A 20 -5.792 -0.086 1.519 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.060 -1.224 2.333 1.00 0.00 O ATOM 282 CG2 THR A 20 -7.103 0.701 1.535 1.00 0.00 C ATOM 0 H THR A 20 -4.939 -2.373 1.249 1.00 0.00 H new ATOM 0 HA THR A 20 -6.337 -0.500 -0.505 1.00 0.00 H new ATOM 0 HB THR A 20 -4.975 0.566 1.828 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.271 -0.932 3.244 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.277 1.098 2.535 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.042 1.524 0.823 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.926 0.042 1.258 1.00 0.00 H new ATOM 290 N CYS A 21 -4.511 1.236 -0.957 1.00 0.00 N ATOM 291 CA CYS A 21 -3.473 1.996 -1.633 1.00 0.00 C ATOM 292 C CYS A 21 -3.285 3.320 -0.888 1.00 0.00 C ATOM 293 O CYS A 21 -4.233 3.854 -0.316 1.00 0.00 O ATOM 294 CB CYS A 21 -3.802 2.215 -3.110 1.00 0.00 C ATOM 295 SG CYS A 21 -2.597 3.247 -4.021 1.00 0.00 S ATOM 0 H CYS A 21 -5.391 1.735 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.539 1.434 -1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.871 1.244 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.785 2.679 -3.183 1.00 0.00 H new ATOM 300 N ARG A 22 -2.055 3.811 -0.920 1.00 0.00 N ATOM 301 CA ARG A 22 -1.730 5.062 -0.255 1.00 0.00 C ATOM 302 C ARG A 22 -0.495 5.698 -0.897 1.00 0.00 C ATOM 303 O ARG A 22 0.473 5.008 -1.207 1.00 0.00 O ATOM 304 CB ARG A 22 -1.466 4.841 1.235 1.00 0.00 C ATOM 305 CG ARG A 22 -2.710 5.164 2.066 1.00 0.00 C ATOM 306 CD ARG A 22 -2.649 4.479 3.433 1.00 0.00 C ATOM 307 NE ARG A 22 -2.770 5.487 4.509 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.945 5.890 5.040 1.00 0.00 C ATOM 309 NH1 ARG A 22 -5.052 5.258 4.699 1.00 0.00 N ATOM 310 NH2 ARG A 22 -3.985 6.925 5.906 1.00 0.00 N ATOM 0 H ARG A 22 -1.271 3.365 -1.396 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.585 5.729 -0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.169 3.806 1.406 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.635 5.469 1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.793 6.243 2.199 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.603 4.839 1.532 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.451 3.746 3.518 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.709 3.936 3.536 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.913 5.904 4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.012 4.478 4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.947 5.550 5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.124 7.408 6.163 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.876 7.224 6.303 1.00 0.00 H new ATOM 320 N PHE A 23 -0.570 7.010 -1.075 1.00 0.00 N ATOM 321 CA PHE A 23 0.529 7.747 -1.673 1.00 0.00 C ATOM 322 C PHE A 23 0.911 8.954 -0.813 1.00 0.00 C ATOM 323 O PHE A 23 0.165 9.928 -0.738 1.00 0.00 O ATOM 324 CB PHE A 23 0.046 8.241 -3.038 1.00 0.00 C ATOM 325 CG PHE A 23 1.115 8.977 -3.848 1.00 0.00 C ATOM 326 CD1 PHE A 23 1.991 8.272 -4.616 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.192 10.334 -3.801 1.00 0.00 C ATOM 328 CE1 PHE A 23 2.984 8.955 -5.367 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.184 11.016 -4.553 1.00 0.00 C ATOM 330 CZ PHE A 23 3.060 10.312 -5.320 1.00 0.00 C ATOM 0 H PHE A 23 -1.375 7.580 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 23 1.405 7.104 -1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.310 7.388 -3.616 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.806 8.905 -2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.931 7.194 -4.654 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.498 10.893 -3.191 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.679 8.396 -5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.243 12.094 -4.516 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.816 10.831 -5.891 1.00 0.00 H new ATOM 340 N LEU A 24 2.075 8.849 -0.187 1.00 0.00 N ATOM 341 CA LEU A 24 2.564 9.919 0.665 1.00 0.00 C ATOM 342 C LEU A 24 3.118 11.047 -0.209 1.00 0.00 C ATOM 343 O LEU A 24 4.327 11.136 -0.421 1.00 0.00 O ATOM 344 CB LEU A 24 3.572 9.377 1.680 1.00 0.00 C ATOM 345 CG LEU A 24 3.306 9.732 3.145 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.877 9.362 3.548 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.346 9.088 4.063 1.00 0.00 C ATOM 0 H LEU A 24 2.693 8.040 -0.253 1.00 0.00 H new ATOM 0 HA LEU A 24 1.749 10.341 1.253 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.601 8.291 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.562 9.746 1.411 1.00 0.00 H new ATOM 0 HG LEU A 24 3.403 10.812 3.258 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.714 9.625 4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.170 9.907 2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.728 8.290 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.134 9.356 5.098 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.306 8.004 3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.340 9.444 3.793 1.00 0.00 H new ATOM 359 N VAL A 25 2.208 11.879 -0.692 1.00 0.00 N ATOM 360 CA VAL A 25 2.590 12.998 -1.538 1.00 0.00 C ATOM 361 C VAL A 25 3.838 13.667 -0.958 1.00 0.00 C ATOM 362 O VAL A 25 4.775 13.981 -1.690 1.00 0.00 O ATOM 363 CB VAL A 25 1.412 13.962 -1.694 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.521 15.124 -0.705 1.00 0.00 C ATOM 365 CG2 VAL A 25 1.311 14.474 -3.132 1.00 0.00 C ATOM 0 H VAL A 25 1.207 11.801 -0.514 1.00 0.00 H new ATOM 0 HA VAL A 25 2.843 12.651 -2.540 1.00 0.00 H new ATOM 0 HB VAL A 25 0.497 13.414 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.672 15.795 -0.836 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.523 14.736 0.314 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.446 15.671 -0.886 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.466 15.157 -3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.229 14.998 -3.397 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.166 13.632 -3.809 1.00 0.00 H new ATOM 375 N GLN A 26 3.809 13.866 0.352 1.00 0.00 N ATOM 376 CA GLN A 26 4.927 14.492 1.038 1.00 0.00 C ATOM 377 C GLN A 26 6.239 13.810 0.647 1.00 0.00 C ATOM 378 O GLN A 26 7.254 14.477 0.447 1.00 0.00 O ATOM 379 CB GLN A 26 4.725 14.463 2.554 1.00 0.00 C ATOM 380 CG GLN A 26 4.051 13.160 2.993 1.00 0.00 C ATOM 381 CD GLN A 26 4.789 12.535 4.179 1.00 0.00 C ATOM 382 OE1 GLN A 26 5.379 11.471 4.086 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.722 13.253 5.297 1.00 0.00 N ATOM 0 H GLN A 26 3.030 13.605 0.956 1.00 0.00 H new ATOM 0 HA GLN A 26 4.978 15.537 0.731 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.688 14.565 3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.115 15.313 2.860 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.015 13.357 3.267 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.032 12.457 2.160 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.211 14.136 5.306 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.181 12.921 6.145 1.00 0.00 H new ATOM 392 N GLU A 27 6.178 12.490 0.550 1.00 0.00 N ATOM 393 CA GLU A 27 7.349 11.711 0.186 1.00 0.00 C ATOM 394 C GLU A 27 7.289 11.320 -1.292 1.00 0.00 C ATOM 395 O GLU A 27 8.149 10.588 -1.780 1.00 0.00 O ATOM 396 CB GLU A 27 7.482 10.473 1.075 1.00 0.00 C ATOM 397 CG GLU A 27 8.382 10.758 2.279 1.00 0.00 C ATOM 398 CD GLU A 27 8.815 9.457 2.959 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.888 8.923 2.480 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.148 8.995 3.896 1.00 0.00 O ATOM 0 H GLU A 27 5.335 11.940 0.717 1.00 0.00 H new ATOM 0 HA GLU A 27 8.234 12.328 0.343 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.496 10.160 1.419 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.894 9.647 0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.262 11.314 1.956 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.851 11.387 2.994 1.00 0.00 H new ATOM 407 N ASP A 28 6.264 11.825 -1.964 1.00 0.00 N ATOM 408 CA ASP A 28 6.079 11.537 -3.376 1.00 0.00 C ATOM 409 C ASP A 28 6.498 10.093 -3.657 1.00 0.00 C ATOM 410 O ASP A 28 7.250 9.832 -4.595 1.00 0.00 O ATOM 411 CB ASP A 28 6.943 12.457 -4.242 1.00 0.00 C ATOM 412 CG ASP A 28 6.606 12.444 -5.734 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.923 11.423 -6.130 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.977 13.361 -6.481 1.00 0.00 O ATOM 0 H ASP A 28 5.553 12.432 -1.556 1.00 0.00 H new ATOM 0 HA ASP A 28 5.028 11.695 -3.618 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.845 13.477 -3.872 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.988 12.172 -4.118 1.00 0.00 H new ATOM 419 N LYS A 29 5.993 9.192 -2.827 1.00 0.00 N ATOM 420 CA LYS A 29 6.304 7.781 -2.975 1.00 0.00 C ATOM 421 C LYS A 29 5.045 6.954 -2.708 1.00 0.00 C ATOM 422 O LYS A 29 4.283 7.256 -1.791 1.00 0.00 O ATOM 423 CB LYS A 29 7.490 7.399 -2.086 1.00 0.00 C ATOM 424 CG LYS A 29 7.033 7.114 -0.654 1.00 0.00 C ATOM 425 CD LYS A 29 8.228 6.816 0.254 1.00 0.00 C ATOM 426 CE LYS A 29 7.812 5.946 1.441 1.00 0.00 C ATOM 427 NZ LYS A 29 7.016 4.786 0.979 1.00 0.00 N ATOM 0 H LYS A 29 5.370 9.412 -2.050 1.00 0.00 H new ATOM 0 HA LYS A 29 6.617 7.565 -3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.987 6.519 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.222 8.206 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.482 7.971 -0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.348 6.266 -0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.006 6.310 -0.317 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.656 7.751 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.698 5.598 1.973 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.228 6.538 2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.177 3.979 1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.006 5.034 0.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.305 4.529 0.013 1.00 0.00 H new ATOM 440 N PRO A 30 4.861 5.901 -3.549 1.00 0.00 N ATOM 441 CA PRO A 30 3.708 5.028 -3.413 1.00 0.00 C ATOM 442 C PRO A 30 3.867 4.089 -2.215 1.00 0.00 C ATOM 443 O PRO A 30 4.983 3.706 -1.868 1.00 0.00 O ATOM 444 CB PRO A 30 3.614 4.290 -4.738 1.00 0.00 C ATOM 445 CG PRO A 30 4.981 4.430 -5.391 1.00 0.00 C ATOM 446 CD PRO A 30 5.743 5.514 -4.646 1.00 0.00 C ATOM 0 HA PRO A 30 2.788 5.577 -3.212 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.360 3.241 -4.584 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.834 4.717 -5.369 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.523 3.485 -5.350 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.876 4.692 -6.444 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.698 5.142 -4.274 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.962 6.361 -5.296 1.00 0.00 H new ATOM 454 N ALA A 31 2.735 3.747 -1.618 1.00 0.00 N ATOM 455 CA ALA A 31 2.737 2.860 -0.466 1.00 0.00 C ATOM 456 C ALA A 31 1.334 2.277 -0.276 1.00 0.00 C ATOM 457 O ALA A 31 0.410 2.989 0.114 1.00 0.00 O ATOM 458 CB ALA A 31 3.222 3.625 0.767 1.00 0.00 C ATOM 0 H ALA A 31 1.811 4.067 -1.909 1.00 0.00 H new ATOM 0 HA ALA A 31 3.423 2.027 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.223 2.960 1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.232 3.994 0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.556 4.467 0.958 1.00 0.00 H new ATOM 464 N CYS A 32 1.221 0.988 -0.561 1.00 0.00 N ATOM 465 CA CYS A 32 -0.052 0.302 -0.427 1.00 0.00 C ATOM 466 C CYS A 32 -0.078 -0.402 0.932 1.00 0.00 C ATOM 467 O CYS A 32 0.954 -0.525 1.590 1.00 0.00 O ATOM 468 CB CYS A 32 -0.294 -0.674 -1.580 1.00 0.00 C ATOM 469 SG CYS A 32 0.197 -2.403 -1.237 1.00 0.00 S ATOM 0 H CYS A 32 1.990 0.401 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.865 1.027 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.353 -0.656 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.252 -0.323 -2.456 1.00 0.00 H new ATOM 474 N VAL A 33 -1.267 -0.846 1.310 1.00 0.00 N ATOM 475 CA VAL A 33 -1.440 -1.535 2.579 1.00 0.00 C ATOM 476 C VAL A 33 -2.244 -2.817 2.352 1.00 0.00 C ATOM 477 O VAL A 33 -2.988 -2.923 1.378 1.00 0.00 O ATOM 478 CB VAL A 33 -2.084 -0.597 3.600 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.387 -1.334 4.907 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.204 0.628 3.852 1.00 0.00 C ATOM 0 H VAL A 33 -2.120 -0.743 0.761 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.474 -1.826 2.991 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.030 -0.249 3.185 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.845 -0.644 5.616 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.072 -2.159 4.709 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.460 -1.725 5.328 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.686 1.278 4.582 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.235 0.307 4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.063 1.173 2.919 1.00 0.00 H new ATOM 490 N CYS A 34 -2.069 -3.758 3.269 1.00 0.00 N ATOM 491 CA CYS A 34 -2.769 -5.027 3.181 1.00 0.00 C ATOM 492 C CYS A 34 -4.268 -4.761 3.333 1.00 0.00 C ATOM 493 O CYS A 34 -4.688 -3.611 3.452 1.00 0.00 O ATOM 494 CB CYS A 34 -2.260 -6.027 4.221 1.00 0.00 C ATOM 495 SG CYS A 34 -0.845 -7.052 3.673 1.00 0.00 S ATOM 0 H CYS A 34 -1.452 -3.666 4.076 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.578 -5.483 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.969 -5.480 5.118 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.081 -6.687 4.502 1.00 0.00 H new ATOM 500 N HIS A 35 -5.033 -5.842 3.324 1.00 0.00 N ATOM 501 CA HIS A 35 -6.476 -5.739 3.458 1.00 0.00 C ATOM 502 C HIS A 35 -6.946 -6.611 4.625 1.00 0.00 C ATOM 503 O HIS A 35 -8.142 -6.856 4.779 1.00 0.00 O ATOM 504 CB HIS A 35 -7.171 -6.087 2.140 1.00 0.00 C ATOM 505 CG HIS A 35 -8.038 -4.980 1.591 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.633 -3.657 1.562 1.00 0.00 N ATOM 507 CD2 HIS A 35 -9.290 -5.012 1.052 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.607 -2.934 1.027 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.633 -3.776 0.713 1.00 0.00 N ATOM 0 H HIS A 35 -4.681 -6.794 3.226 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.751 -4.709 3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.414 -6.343 1.399 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.785 -6.975 2.289 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.738 -3.299 1.895 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.899 -5.894 0.923 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.591 -1.866 0.868 1.00 0.00 H new ATOM 517 N SER A 36 -5.980 -7.056 5.416 1.00 0.00 N ATOM 518 CA SER A 36 -6.280 -7.895 6.563 1.00 0.00 C ATOM 519 C SER A 36 -6.521 -9.336 6.109 1.00 0.00 C ATOM 520 O SER A 36 -7.101 -9.568 5.050 1.00 0.00 O ATOM 521 CB SER A 36 -7.497 -7.368 7.328 1.00 0.00 C ATOM 522 OG SER A 36 -8.710 -7.960 6.872 1.00 0.00 O ATOM 0 H SER A 36 -4.989 -6.851 5.285 1.00 0.00 H new ATOM 0 HA SER A 36 -5.424 -7.872 7.237 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.372 -7.570 8.392 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.556 -6.286 7.214 1.00 0.00 H new ATOM 0 HG SER A 36 -8.861 -7.717 5.935 1.00 0.00 H new ATOM 528 N GLY A 37 -6.065 -10.267 6.935 1.00 0.00 N ATOM 529 CA GLY A 37 -6.224 -11.679 6.631 1.00 0.00 C ATOM 530 C GLY A 37 -5.265 -12.113 5.521 1.00 0.00 C ATOM 531 O GLY A 37 -5.568 -13.026 4.755 1.00 0.00 O ATOM 0 H GLY A 37 -5.586 -10.071 7.814 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.039 -12.271 7.528 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.252 -11.875 6.326 1.00 0.00 H new ATOM 535 N TYR A 38 -4.126 -11.437 5.469 1.00 0.00 N ATOM 536 CA TYR A 38 -3.120 -11.742 4.467 1.00 0.00 C ATOM 537 C TYR A 38 -1.940 -12.493 5.084 1.00 0.00 C ATOM 538 O TYR A 38 -1.964 -12.830 6.267 1.00 0.00 O ATOM 539 CB TYR A 38 -2.630 -10.392 3.938 1.00 0.00 C ATOM 540 CG TYR A 38 -3.195 -10.018 2.566 1.00 0.00 C ATOM 541 CD1 TYR A 38 -3.491 -11.006 1.649 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.408 -8.693 2.246 1.00 0.00 C ATOM 543 CE1 TYR A 38 -4.023 -10.654 0.358 1.00 0.00 C ATOM 544 CE2 TYR A 38 -3.941 -8.341 0.954 1.00 0.00 C ATOM 545 CZ TYR A 38 -4.222 -9.339 0.075 1.00 0.00 C ATOM 546 OH TYR A 38 -4.724 -9.006 -1.144 1.00 0.00 O ATOM 0 H TYR A 38 -3.878 -10.679 6.105 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.539 -12.372 3.682 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.897 -9.614 4.654 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.542 -10.410 3.879 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -3.324 -12.043 1.900 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.175 -7.920 2.963 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -4.259 -11.417 -0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.113 -7.308 0.690 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.416 -9.653 -1.812 1.00 0.00 H new ATOM 556 N VAL A 39 -0.935 -12.735 4.255 1.00 0.00 N ATOM 557 CA VAL A 39 0.253 -13.441 4.705 1.00 0.00 C ATOM 558 C VAL A 39 1.446 -13.028 3.839 1.00 0.00 C ATOM 559 O VAL A 39 1.564 -11.867 3.453 1.00 0.00 O ATOM 560 CB VAL A 39 0.001 -14.949 4.695 1.00 0.00 C ATOM 561 CG1 VAL A 39 0.918 -15.666 5.688 1.00 0.00 C ATOM 562 CG2 VAL A 39 -1.469 -15.261 4.982 1.00 0.00 C ATOM 0 H VAL A 39 -0.919 -12.455 3.274 1.00 0.00 H new ATOM 0 HA VAL A 39 0.490 -13.172 5.734 1.00 0.00 H new ATOM 0 HB VAL A 39 0.234 -15.320 3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.718 -16.737 5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.959 -15.484 5.419 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.732 -15.288 6.693 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.621 -16.340 4.969 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.740 -14.868 5.962 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.095 -14.797 4.220 1.00 0.00 H new ATOM 572 N GLY A 40 2.299 -14.003 3.560 1.00 0.00 N ATOM 573 CA GLY A 40 3.477 -13.755 2.746 1.00 0.00 C ATOM 574 C GLY A 40 4.086 -12.389 3.066 1.00 0.00 C ATOM 575 O GLY A 40 4.330 -12.070 4.228 1.00 0.00 O ATOM 0 H GLY A 40 2.198 -14.965 3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.216 -14.537 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.210 -13.800 1.690 1.00 0.00 H new ATOM 579 N ALA A 41 4.314 -11.618 2.013 1.00 0.00 N ATOM 580 CA ALA A 41 4.891 -10.293 2.166 1.00 0.00 C ATOM 581 C ALA A 41 4.329 -9.369 1.084 1.00 0.00 C ATOM 582 O ALA A 41 4.058 -9.807 -0.033 1.00 0.00 O ATOM 583 CB ALA A 41 6.418 -10.391 2.115 1.00 0.00 C ATOM 0 H ALA A 41 4.110 -11.885 1.050 1.00 0.00 H new ATOM 0 HA ALA A 41 4.624 -9.868 3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.850 -9.397 2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.768 -11.035 2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.724 -10.811 1.157 1.00 0.00 H new ATOM 589 N ARG A 42 4.171 -8.106 1.453 1.00 0.00 N ATOM 590 CA ARG A 42 3.646 -7.116 0.528 1.00 0.00 C ATOM 591 C ARG A 42 2.134 -7.285 0.371 1.00 0.00 C ATOM 592 O ARG A 42 1.492 -6.526 -0.354 1.00 0.00 O ATOM 593 CB ARG A 42 4.311 -7.239 -0.845 1.00 0.00 C ATOM 594 CG ARG A 42 5.031 -5.943 -1.223 1.00 0.00 C ATOM 595 CD ARG A 42 6.407 -6.236 -1.824 1.00 0.00 C ATOM 596 NE ARG A 42 6.725 -5.241 -2.871 1.00 0.00 N ATOM 597 CZ ARG A 42 7.749 -4.365 -2.798 1.00 0.00 C ATOM 598 NH1 ARG A 42 7.716 -3.346 -1.912 1.00 0.00 N ATOM 599 NH2 ARG A 42 8.783 -4.518 -3.603 1.00 0.00 N ATOM 0 H ARG A 42 4.397 -7.746 2.380 1.00 0.00 H new ATOM 0 HA ARG A 42 3.864 -6.130 0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.022 -8.065 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.559 -7.474 -1.598 1.00 0.00 H new ATOM 0 HG2 ARG A 42 4.429 -5.384 -1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.142 -5.314 -0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.167 -6.210 -1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.421 -7.240 -2.249 1.00 0.00 H new ATOM 0 HE ARG A 42 6.133 -5.215 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.913 -3.235 -1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.494 -2.688 -1.863 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.801 -5.290 -4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.564 -3.864 -3.559 1.00 0.00 H new ATOM 609 N CYS A 43 1.607 -8.284 1.065 1.00 0.00 N ATOM 610 CA CYS A 43 0.182 -8.561 1.013 1.00 0.00 C ATOM 611 C CYS A 43 -0.104 -9.368 -0.256 1.00 0.00 C ATOM 612 O CYS A 43 -1.247 -9.440 -0.706 1.00 0.00 O ATOM 613 CB CYS A 43 -0.647 -7.277 1.072 1.00 0.00 C ATOM 614 SG CYS A 43 -0.100 -6.068 2.331 1.00 0.00 S ATOM 0 H CYS A 43 2.142 -8.911 1.666 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.110 -9.143 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.620 -6.798 0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.686 -7.541 1.269 1.00 0.00 H new ATOM 619 N GLU A 44 0.954 -9.955 -0.797 1.00 0.00 N ATOM 620 CA GLU A 44 0.830 -10.753 -2.005 1.00 0.00 C ATOM 621 C GLU A 44 0.041 -12.030 -1.719 1.00 0.00 C ATOM 622 O GLU A 44 -0.931 -12.333 -2.411 1.00 0.00 O ATOM 623 CB GLU A 44 2.207 -11.077 -2.591 1.00 0.00 C ATOM 624 CG GLU A 44 2.782 -9.875 -3.340 1.00 0.00 C ATOM 625 CD GLU A 44 4.096 -10.240 -4.036 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.968 -10.971 -5.091 1.00 0.00 O ATOM 627 OE2 GLU A 44 5.173 -9.834 -3.577 1.00 0.00 O ATOM 0 H GLU A 44 1.900 -9.894 -0.421 1.00 0.00 H new ATOM 0 HA GLU A 44 0.283 -10.171 -2.747 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.887 -11.370 -1.791 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.127 -11.927 -3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.061 -9.523 -4.078 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.951 -9.054 -2.643 1.00 0.00 H new ATOM 634 N HIS A 45 0.486 -12.747 -0.697 1.00 0.00 N ATOM 635 CA HIS A 45 -0.167 -13.987 -0.311 1.00 0.00 C ATOM 636 C HIS A 45 -1.294 -13.685 0.679 1.00 0.00 C ATOM 637 O HIS A 45 -1.406 -12.565 1.176 1.00 0.00 O ATOM 638 CB HIS A 45 0.850 -14.988 0.237 1.00 0.00 C ATOM 639 CG HIS A 45 1.413 -15.925 -0.806 1.00 0.00 C ATOM 640 ND1 HIS A 45 2.465 -16.787 -0.551 1.00 0.00 N ATOM 641 CD2 HIS A 45 1.060 -16.124 -2.108 1.00 0.00 C ATOM 642 CE1 HIS A 45 2.725 -17.470 -1.656 1.00 0.00 C ATOM 643 NE2 HIS A 45 1.853 -17.057 -2.620 1.00 0.00 N ATOM 0 H HIS A 45 1.291 -12.493 -0.124 1.00 0.00 H new ATOM 0 HA HIS A 45 -0.615 -14.456 -1.187 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.671 -14.440 0.699 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.377 -15.577 1.023 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.269 -15.610 -2.634 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.492 -18.221 -1.773 1.00 0.00 H new ATOM 0 HE2 HIS A 45 1.816 -17.408 -3.577 1.00 0.00 H new ATOM 651 N ALA A 46 -2.100 -14.704 0.937 1.00 0.00 N ATOM 652 CA ALA A 46 -3.215 -14.562 1.858 1.00 0.00 C ATOM 653 C ALA A 46 -3.517 -15.918 2.498 1.00 0.00 C ATOM 654 O ALA A 46 -3.346 -16.960 1.866 1.00 0.00 O ATOM 655 CB ALA A 46 -4.422 -13.986 1.115 1.00 0.00 C ATOM 0 H ALA A 46 -2.003 -15.632 0.524 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.965 -13.867 2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.258 -13.880 1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.164 -13.010 0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.705 -14.658 0.304 1.00 0.00 H new ATOM 661 N ASP A 47 -3.962 -15.863 3.745 1.00 0.00 N ATOM 662 CA ASP A 47 -4.291 -17.073 4.477 1.00 0.00 C ATOM 663 C ASP A 47 -5.040 -18.036 3.554 1.00 0.00 C ATOM 664 O ASP A 47 -5.558 -17.629 2.515 1.00 0.00 O ATOM 665 CB ASP A 47 -5.195 -16.766 5.673 1.00 0.00 C ATOM 666 CG ASP A 47 -6.683 -16.639 5.343 1.00 0.00 C ATOM 667 OD1 ASP A 47 -6.943 -16.133 4.186 1.00 0.00 O ATOM 668 OD2 ASP A 47 -7.550 -17.006 6.151 1.00 0.00 O ATOM 0 H ASP A 47 -4.102 -14.998 4.267 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.360 -17.514 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.069 -17.553 6.416 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.860 -15.837 6.133 1.00 0.00 H new ATOM 673 N LEU A 48 -5.074 -19.295 3.966 1.00 0.00 N ATOM 674 CA LEU A 48 -5.752 -20.319 3.189 1.00 0.00 C ATOM 675 C LEU A 48 -6.483 -21.271 4.136 1.00 0.00 C ATOM 676 O LEU A 48 -6.264 -21.240 5.346 1.00 0.00 O ATOM 677 CB LEU A 48 -4.766 -21.020 2.251 1.00 0.00 C ATOM 678 CG LEU A 48 -3.580 -21.716 2.924 1.00 0.00 C ATOM 679 CD1 LEU A 48 -2.576 -20.693 3.460 1.00 0.00 C ATOM 680 CD2 LEU A 48 -4.056 -22.677 4.015 1.00 0.00 C ATOM 0 H LEU A 48 -4.643 -19.629 4.828 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.507 -19.870 2.543 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.313 -21.761 1.668 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.378 -20.284 1.547 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.062 -22.312 2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -1.743 -21.214 3.933 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.202 -20.084 2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.066 -20.052 4.192 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.194 -23.158 4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.611 -22.122 4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.703 -23.436 3.575 1.00 0.00 H new ATOM 692 N LEU A 49 -7.338 -22.097 3.550 1.00 0.00 N ATOM 693 CA LEU A 49 -8.104 -23.057 4.327 1.00 0.00 C ATOM 694 C LEU A 49 -7.831 -24.467 3.797 1.00 0.00 C ATOM 695 O LEU A 49 -6.751 -25.016 4.008 1.00 0.00 O ATOM 696 CB LEU A 49 -9.585 -22.678 4.336 1.00 0.00 C ATOM 697 CG LEU A 49 -9.955 -21.436 5.148 1.00 0.00 C ATOM 698 CD1 LEU A 49 -11.407 -21.027 4.893 1.00 0.00 C ATOM 699 CD2 LEU A 49 -9.672 -21.649 6.636 1.00 0.00 C ATOM 0 H LEU A 49 -7.517 -22.121 2.546 1.00 0.00 H new ATOM 0 HA LEU A 49 -7.790 -23.042 5.371 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.906 -22.523 3.306 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -10.154 -23.523 4.723 1.00 0.00 H new ATOM 0 HG LEU A 49 -9.325 -20.611 4.816 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.644 -20.141 5.482 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -11.542 -20.805 3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -12.071 -21.843 5.180 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -9.944 -20.751 7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -10.259 -22.492 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -8.611 -21.856 6.779 1.00 0.00 H new ATOM 711 N ALA A 50 -8.831 -25.013 3.120 1.00 0.00 N ATOM 712 CA ALA A 50 -8.713 -26.348 2.559 1.00 0.00 C ATOM 713 C ALA A 50 -9.379 -26.378 1.181 1.00 0.00 C ATOM 714 O ALA A 50 -9.639 -27.502 0.701 1.00 0.00 O ATOM 715 CB ALA A 50 -9.328 -27.363 3.525 1.00 0.00 C ATOM 0 H ALA A 50 -9.726 -24.555 2.948 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.665 -26.617 2.425 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -9.240 -28.365 3.105 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.802 -27.322 4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -10.381 -27.126 3.680 1.00 0.00 H new TER 721 ALA A 50