USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 304 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 14 LYS NZ :NH3+ -156:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 ASN : amide:sc= -0.261 K(o=-0.26,f=-1.8!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= 0.0412 USER MOD Set 2.2: A 23 THR OG1 : rot -179:sc= 0.484 USER MOD Single : A 6 TYR OH : rot 116:sc= 0.44 USER MOD Single : A 7 THR OG1 : rot 27:sc= -0.678 USER MOD Single : A 8 SER OG : rot -24:sc= 0.63 USER MOD Single : A 10 THR OG1 : rot -94:sc= 0.418 USER MOD Single : A 17 SER OG : rot -80:sc= -0.0237 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0.084) USER MOD Single : A 25 SER OG : rot 134:sc= -0.712! USER MOD Single : A 30 ASN : amide:sc= -1.61 K(o=-1.6,f=-5.9!) USER MOD Single : A 31 CYS SG : rot 139:sc= 0.699 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 CYS SG : rot -109:sc= -7.88! USER MOD Single : A 38 GLN : amide:sc= -0.615 X(o=-0.61,f=-0.62) USER MOD Single : A 41 SER OG : rot 180:sc= -0.323 USER MOD Single : A 45 SER OG : rot 180:sc= -1.93! USER MOD Single : A 46 GLN : amide:sc=-0.00564 X(o=-0.0056,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl -108:sc= -0.116 (180deg=-2.39!) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.485 -6.202 -5.665 1.00 0.00 N ATOM 14 CA ILE A 2 5.545 -5.984 -4.579 1.00 0.00 C ATOM 15 C ILE A 2 4.545 -7.141 -4.535 1.00 0.00 C ATOM 16 O ILE A 2 4.047 -7.496 -3.468 1.00 0.00 O ATOM 17 CB ILE A 2 4.889 -4.608 -4.706 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.538 -4.709 -5.417 1.00 0.00 C ATOM 19 CG2 ILE A 2 5.826 -3.615 -5.396 1.00 0.00 C ATOM 20 CD1 ILE A 2 2.897 -3.329 -5.575 1.00 0.00 C ATOM 0 HA ILE A 2 6.065 -5.976 -3.621 1.00 0.00 H new ATOM 0 HB ILE A 2 4.698 -4.227 -3.703 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.672 -5.166 -6.397 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.873 -5.360 -4.850 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.335 -2.645 -5.473 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.741 -3.513 -4.813 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.070 -3.979 -6.394 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.938 -3.429 -6.083 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.742 -2.885 -4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.554 -2.688 -6.163 1.00 0.00 H new ATOM 32 N GLU A 3 4.280 -7.697 -5.708 1.00 0.00 N ATOM 33 CA GLU A 3 3.349 -8.806 -5.818 1.00 0.00 C ATOM 34 C GLU A 3 3.838 -9.994 -4.987 1.00 0.00 C ATOM 35 O GLU A 3 3.033 -10.770 -4.472 1.00 0.00 O ATOM 36 CB GLU A 3 3.143 -9.207 -7.280 1.00 0.00 C ATOM 37 CG GLU A 3 4.466 -9.620 -7.927 1.00 0.00 C ATOM 38 CD GLU A 3 4.225 -10.448 -9.190 1.00 0.00 C ATOM 39 OE1 GLU A 3 3.197 -11.160 -9.214 1.00 0.00 O ATOM 40 OE2 GLU A 3 5.072 -10.351 -10.104 1.00 0.00 O ATOM 0 H GLU A 3 4.695 -7.399 -6.591 1.00 0.00 H new ATOM 0 HA GLU A 3 2.384 -8.485 -5.425 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.433 -10.032 -7.338 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.709 -8.373 -7.832 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.046 -8.731 -8.176 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.057 -10.198 -7.217 1.00 0.00 H new ATOM 47 N ASP A 4 5.154 -10.100 -4.882 1.00 0.00 N ATOM 48 CA ASP A 4 5.760 -11.180 -4.123 1.00 0.00 C ATOM 49 C ASP A 4 5.584 -10.908 -2.627 1.00 0.00 C ATOM 50 O ASP A 4 5.940 -11.741 -1.795 1.00 0.00 O ATOM 51 CB ASP A 4 7.259 -11.283 -4.411 1.00 0.00 C ATOM 52 CG ASP A 4 7.618 -11.608 -5.862 1.00 0.00 C ATOM 53 OD1 ASP A 4 6.711 -12.089 -6.577 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.789 -11.368 -6.225 1.00 0.00 O ATOM 0 H ASP A 4 5.818 -9.455 -5.310 1.00 0.00 H new ATOM 0 HA ASP A 4 5.272 -12.111 -4.413 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.732 -10.339 -4.138 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.686 -12.051 -3.766 1.00 0.00 H new ATOM 59 N PHE A 5 5.035 -9.739 -2.332 1.00 0.00 N ATOM 60 CA PHE A 5 4.807 -9.347 -0.952 1.00 0.00 C ATOM 61 C PHE A 5 3.353 -8.921 -0.735 1.00 0.00 C ATOM 62 O PHE A 5 3.025 -8.315 0.284 1.00 0.00 O ATOM 63 CB PHE A 5 5.723 -8.154 -0.669 1.00 0.00 C ATOM 64 CG PHE A 5 7.127 -8.544 -0.203 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.358 -8.811 1.110 1.00 0.00 C ATOM 66 CD2 PHE A 5 8.144 -8.624 -1.103 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.662 -9.174 1.542 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.447 -8.986 -0.671 1.00 0.00 C ATOM 69 CZ PHE A 5 9.678 -9.253 0.642 1.00 0.00 C ATOM 0 H PHE A 5 4.741 -9.051 -3.025 1.00 0.00 H new ATOM 0 HA PHE A 5 5.014 -10.186 -0.288 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.806 -7.550 -1.573 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.260 -7.526 0.092 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.551 -8.747 1.824 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.960 -8.412 -2.146 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.846 -9.387 2.585 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.255 -9.049 -1.385 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.669 -9.528 0.970 1.00 0.00 H new ATOM 79 N TYR A 6 2.521 -9.256 -1.710 1.00 0.00 N ATOM 80 CA TYR A 6 1.110 -8.916 -1.639 1.00 0.00 C ATOM 81 C TYR A 6 0.360 -9.880 -0.718 1.00 0.00 C ATOM 82 O TYR A 6 0.467 -11.096 -0.866 1.00 0.00 O ATOM 83 CB TYR A 6 0.568 -9.064 -3.062 1.00 0.00 C ATOM 84 CG TYR A 6 -0.845 -8.511 -3.251 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.280 -7.451 -2.481 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.686 -9.071 -4.191 1.00 0.00 C ATOM 87 CE1 TYR A 6 -2.611 -6.930 -2.658 1.00 0.00 C ATOM 88 CE2 TYR A 6 -3.017 -8.550 -4.368 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.413 -7.505 -3.593 1.00 0.00 C ATOM 90 OH TYR A 6 -4.670 -7.013 -3.761 1.00 0.00 O ATOM 0 H TYR A 6 2.797 -9.759 -2.553 1.00 0.00 H new ATOM 0 HA TYR A 6 0.977 -7.909 -1.244 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.242 -8.554 -3.751 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.573 -10.120 -3.334 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.622 -7.012 -1.746 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.346 -9.900 -4.794 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.964 -6.102 -2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.685 -8.979 -5.100 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.758 -6.641 -4.663 1.00 0.00 H new ATOM 100 N THR A 7 -0.383 -9.300 0.213 1.00 0.00 N ATOM 101 CA THR A 7 -1.151 -10.092 1.159 1.00 0.00 C ATOM 102 C THR A 7 -2.650 -9.866 0.951 1.00 0.00 C ATOM 103 O THR A 7 -3.238 -8.975 1.561 1.00 0.00 O ATOM 104 CB THR A 7 -0.674 -9.739 2.569 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.296 -8.487 2.843 1.00 0.00 O ATOM 106 CG2 THR A 7 0.824 -9.430 2.620 1.00 0.00 C ATOM 0 H THR A 7 -0.470 -8.291 0.333 1.00 0.00 H new ATOM 0 HA THR A 7 -0.990 -11.159 1.003 1.00 0.00 H new ATOM 0 HB THR A 7 -0.898 -10.564 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.127 -8.415 2.329 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.111 -9.186 3.643 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.387 -10.301 2.284 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.043 -8.583 1.970 1.00 0.00 H new ATOM 114 N SER A 8 -3.225 -10.689 0.086 1.00 0.00 N ATOM 115 CA SER A 8 -4.644 -10.590 -0.211 1.00 0.00 C ATOM 116 C SER A 8 -5.464 -11.075 0.986 1.00 0.00 C ATOM 117 O SER A 8 -6.691 -10.985 0.980 1.00 0.00 O ATOM 118 CB SER A 8 -5.003 -11.394 -1.462 1.00 0.00 C ATOM 119 OG SER A 8 -6.404 -11.381 -1.721 1.00 0.00 O ATOM 0 H SER A 8 -2.734 -11.427 -0.418 1.00 0.00 H new ATOM 0 HA SER A 8 -4.880 -9.544 -0.405 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.472 -10.984 -2.321 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.666 -12.424 -1.340 1.00 0.00 H new ATOM 0 HG SER A 8 -6.889 -11.213 -0.886 1.00 0.00 H new ATOM 125 N GLU A 9 -4.754 -11.580 1.984 1.00 0.00 N ATOM 126 CA GLU A 9 -5.400 -12.080 3.185 1.00 0.00 C ATOM 127 C GLU A 9 -5.916 -10.916 4.034 1.00 0.00 C ATOM 128 O GLU A 9 -7.064 -10.926 4.475 1.00 0.00 O ATOM 129 CB GLU A 9 -4.449 -12.966 3.991 1.00 0.00 C ATOM 130 CG GLU A 9 -5.128 -14.278 4.389 1.00 0.00 C ATOM 131 CD GLU A 9 -4.738 -14.688 5.811 1.00 0.00 C ATOM 132 OE1 GLU A 9 -5.106 -13.936 6.739 1.00 0.00 O ATOM 133 OE2 GLU A 9 -4.081 -15.744 5.938 1.00 0.00 O ATOM 0 H GLU A 9 -3.737 -11.654 1.985 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.251 -12.693 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.557 -13.178 3.402 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.122 -12.436 4.885 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.210 -14.166 4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.845 -15.065 3.689 1.00 0.00 H new ATOM 140 N THR A 10 -5.043 -9.940 4.236 1.00 0.00 N ATOM 141 CA THR A 10 -5.397 -8.771 5.024 1.00 0.00 C ATOM 142 C THR A 10 -5.814 -7.618 4.109 1.00 0.00 C ATOM 143 O THR A 10 -6.582 -6.746 4.515 1.00 0.00 O ATOM 144 CB THR A 10 -4.208 -8.432 5.925 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.464 -7.096 6.349 1.00 0.00 O ATOM 146 CG2 THR A 10 -2.894 -8.331 5.149 1.00 0.00 C ATOM 0 H THR A 10 -4.092 -9.934 3.868 1.00 0.00 H new ATOM 0 HA THR A 10 -6.260 -8.968 5.660 1.00 0.00 H new ATOM 0 HB THR A 10 -4.113 -9.192 6.701 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.009 -6.469 5.748 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.083 -8.089 5.836 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.685 -9.284 4.662 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.976 -7.549 4.395 1.00 0.00 H new ATOM 154 N CYS A 11 -5.291 -7.651 2.892 1.00 0.00 N ATOM 155 CA CYS A 11 -5.600 -6.619 1.917 1.00 0.00 C ATOM 156 C CYS A 11 -7.093 -6.697 1.591 1.00 0.00 C ATOM 157 O CYS A 11 -7.634 -7.786 1.402 1.00 0.00 O ATOM 158 CB CYS A 11 -4.734 -6.749 0.662 1.00 0.00 C ATOM 159 SG CYS A 11 -4.776 -5.299 -0.453 1.00 0.00 S ATOM 0 H CYS A 11 -4.655 -8.376 2.559 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.372 -5.639 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.702 -6.926 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.057 -7.628 0.104 1.00 0.00 H new ATOM 164 N PRO A 12 -7.732 -5.499 1.533 1.00 0.00 N ATOM 165 CA PRO A 12 -9.152 -5.421 1.233 1.00 0.00 C ATOM 166 C PRO A 12 -9.412 -5.671 -0.254 1.00 0.00 C ATOM 167 O PRO A 12 -10.526 -6.019 -0.642 1.00 0.00 O ATOM 168 CB PRO A 12 -9.574 -4.033 1.685 1.00 0.00 C ATOM 169 CG PRO A 12 -8.294 -3.221 1.790 1.00 0.00 C ATOM 170 CD PRO A 12 -7.123 -4.190 1.751 1.00 0.00 C ATOM 0 HA PRO A 12 -9.734 -6.186 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.264 -3.583 0.971 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.090 -4.075 2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.226 -2.507 0.969 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.282 -2.645 2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.427 -3.939 0.950 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.558 -4.166 2.683 1.00 0.00 H new ATOM 178 N TYR A 13 -8.366 -5.484 -1.045 1.00 0.00 N ATOM 179 CA TYR A 13 -8.468 -5.685 -2.480 1.00 0.00 C ATOM 180 C TYR A 13 -7.870 -7.033 -2.889 1.00 0.00 C ATOM 181 O TYR A 13 -7.359 -7.770 -2.048 1.00 0.00 O ATOM 182 CB TYR A 13 -7.650 -4.562 -3.122 1.00 0.00 C ATOM 183 CG TYR A 13 -8.284 -3.176 -2.991 1.00 0.00 C ATOM 184 CD1 TYR A 13 -9.240 -2.767 -3.898 1.00 0.00 C ATOM 185 CD2 TYR A 13 -7.901 -2.336 -1.965 1.00 0.00 C ATOM 186 CE1 TYR A 13 -9.838 -1.462 -3.774 1.00 0.00 C ATOM 187 CE2 TYR A 13 -8.498 -1.032 -1.842 1.00 0.00 C ATOM 188 CZ TYR A 13 -9.437 -0.659 -2.752 1.00 0.00 C ATOM 189 OH TYR A 13 -10.001 0.573 -2.636 1.00 0.00 O ATOM 0 H TYR A 13 -7.444 -5.195 -0.719 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.511 -5.676 -2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.660 -4.542 -2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.510 -4.787 -4.179 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.540 -3.425 -4.700 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.154 -2.657 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.588 -1.129 -4.477 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.207 -0.365 -1.045 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.620 1.036 -1.861 1.00 0.00 H new ATOM 199 N LYS A 14 -7.955 -7.314 -4.181 1.00 0.00 N ATOM 200 CA LYS A 14 -7.429 -8.560 -4.712 1.00 0.00 C ATOM 201 C LYS A 14 -7.106 -8.381 -6.196 1.00 0.00 C ATOM 202 O LYS A 14 -6.933 -7.258 -6.666 1.00 0.00 O ATOM 203 CB LYS A 14 -8.394 -9.713 -4.427 1.00 0.00 C ATOM 204 CG LYS A 14 -9.832 -9.323 -4.777 1.00 0.00 C ATOM 205 CD LYS A 14 -10.124 -9.577 -6.257 1.00 0.00 C ATOM 206 CE LYS A 14 -10.513 -8.280 -6.970 1.00 0.00 C ATOM 207 NZ LYS A 14 -11.025 -8.568 -8.328 1.00 0.00 N ATOM 0 H LYS A 14 -8.380 -6.700 -4.876 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.497 -8.824 -4.212 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.100 -10.589 -5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.334 -9.990 -3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.527 -9.894 -4.162 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.993 -8.270 -4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.245 -10.010 -6.736 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.930 -10.305 -6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.273 -7.755 -6.392 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.648 -7.620 -7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.902 -7.729 -8.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.498 -9.367 -8.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.035 -8.811 -8.274 1.00 0.00 H new ATOM 221 N ASN A 15 -7.034 -9.506 -6.893 1.00 0.00 N ATOM 222 CA ASN A 15 -6.734 -9.487 -8.315 1.00 0.00 C ATOM 223 C ASN A 15 -5.235 -9.254 -8.512 1.00 0.00 C ATOM 224 O ASN A 15 -4.520 -10.142 -8.975 1.00 0.00 O ATOM 225 CB ASN A 15 -7.485 -8.357 -9.021 1.00 0.00 C ATOM 226 CG ASN A 15 -8.284 -8.891 -10.212 1.00 0.00 C ATOM 227 OD1 ASN A 15 -8.659 -10.050 -10.272 1.00 0.00 O ATOM 228 ND2 ASN A 15 -8.523 -7.983 -11.154 1.00 0.00 N ATOM 0 H ASN A 15 -7.178 -10.436 -6.500 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.042 -10.443 -8.738 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -8.158 -7.867 -8.317 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -6.777 -7.602 -9.363 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.049 -8.241 -11.989 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -8.180 -7.029 -11.041 1.00 0.00 H new ATOM 235 N ASP A 16 -4.802 -8.054 -8.152 1.00 0.00 N ATOM 236 CA ASP A 16 -3.401 -7.693 -8.284 1.00 0.00 C ATOM 237 C ASP A 16 -2.991 -6.816 -7.099 1.00 0.00 C ATOM 238 O ASP A 16 -3.843 -6.228 -6.434 1.00 0.00 O ATOM 239 CB ASP A 16 -3.156 -6.899 -9.568 1.00 0.00 C ATOM 240 CG ASP A 16 -1.794 -7.135 -10.224 1.00 0.00 C ATOM 241 OD1 ASP A 16 -0.799 -6.621 -9.668 1.00 0.00 O ATOM 242 OD2 ASP A 16 -1.778 -7.824 -11.267 1.00 0.00 O ATOM 0 H ASP A 16 -5.397 -7.320 -7.769 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.817 -8.613 -8.312 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.937 -7.149 -10.286 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.256 -5.837 -9.345 1.00 0.00 H new ATOM 247 N SER A 17 -1.688 -6.754 -6.872 1.00 0.00 N ATOM 248 CA SER A 17 -1.155 -5.958 -5.780 1.00 0.00 C ATOM 249 C SER A 17 -1.153 -4.477 -6.163 1.00 0.00 C ATOM 250 O SER A 17 -1.308 -3.610 -5.305 1.00 0.00 O ATOM 251 CB SER A 17 0.258 -6.411 -5.406 1.00 0.00 C ATOM 252 OG SER A 17 1.162 -6.298 -6.502 1.00 0.00 O ATOM 0 H SER A 17 -0.985 -7.242 -7.426 1.00 0.00 H new ATOM 0 HA SER A 17 -1.796 -6.101 -4.910 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.622 -5.811 -4.572 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.229 -7.446 -5.065 1.00 0.00 H new ATOM 0 HG SER A 17 1.048 -7.065 -7.101 1.00 0.00 H new ATOM 258 N GLN A 18 -0.976 -4.233 -7.454 1.00 0.00 N ATOM 259 CA GLN A 18 -0.953 -2.872 -7.962 1.00 0.00 C ATOM 260 C GLN A 18 -2.320 -2.212 -7.774 1.00 0.00 C ATOM 261 O GLN A 18 -2.432 -0.987 -7.809 1.00 0.00 O ATOM 262 CB GLN A 18 -0.526 -2.842 -9.431 1.00 0.00 C ATOM 263 CG GLN A 18 0.971 -3.121 -9.573 1.00 0.00 C ATOM 264 CD GLN A 18 1.279 -3.794 -10.911 1.00 0.00 C ATOM 265 OE1 GLN A 18 1.309 -5.008 -11.033 1.00 0.00 O ATOM 266 NE2 GLN A 18 1.507 -2.941 -11.906 1.00 0.00 N ATOM 0 H GLN A 18 -0.847 -4.955 -8.163 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.217 -2.305 -7.393 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.093 -3.584 -9.993 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.760 -1.869 -9.862 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.528 -2.187 -9.495 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.305 -3.760 -8.755 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.466 -1.936 -11.736 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.723 -3.292 -12.839 1.00 0.00 H new ATOM 275 N LEU A 19 -3.326 -3.052 -7.579 1.00 0.00 N ATOM 276 CA LEU A 19 -4.681 -2.565 -7.386 1.00 0.00 C ATOM 277 C LEU A 19 -4.777 -1.861 -6.031 1.00 0.00 C ATOM 278 O LEU A 19 -5.184 -0.703 -5.958 1.00 0.00 O ATOM 279 CB LEU A 19 -5.689 -3.703 -7.561 1.00 0.00 C ATOM 280 CG LEU A 19 -7.147 -3.363 -7.243 1.00 0.00 C ATOM 281 CD1 LEU A 19 -7.702 -2.343 -8.239 1.00 0.00 C ATOM 282 CD2 LEU A 19 -8.004 -4.628 -7.180 1.00 0.00 C ATOM 0 H LEU A 19 -3.230 -4.067 -7.551 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.933 -1.827 -8.148 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.635 -4.054 -8.591 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.383 -4.534 -6.925 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.183 -2.901 -6.256 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.739 -2.119 -7.990 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.111 -1.428 -8.190 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.651 -2.754 -9.247 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.035 -4.358 -6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.967 -5.141 -8.141 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.622 -5.288 -6.401 1.00 0.00 H new ATOM 294 N ALA A 20 -4.396 -2.590 -4.993 1.00 0.00 N ATOM 295 CA ALA A 20 -4.434 -2.050 -3.645 1.00 0.00 C ATOM 296 C ALA A 20 -3.386 -0.944 -3.513 1.00 0.00 C ATOM 297 O ALA A 20 -3.596 0.034 -2.797 1.00 0.00 O ATOM 298 CB ALA A 20 -4.220 -3.180 -2.636 1.00 0.00 C ATOM 0 H ALA A 20 -4.059 -3.551 -5.058 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.408 -1.607 -3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.248 -2.775 -1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.008 -3.925 -2.751 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.251 -3.647 -2.813 1.00 0.00 H new ATOM 304 N TRP A 21 -2.279 -1.135 -4.216 1.00 0.00 N ATOM 305 CA TRP A 21 -1.197 -0.166 -4.187 1.00 0.00 C ATOM 306 C TRP A 21 -1.678 1.102 -4.895 1.00 0.00 C ATOM 307 O TRP A 21 -1.356 2.212 -4.475 1.00 0.00 O ATOM 308 CB TRP A 21 0.077 -0.748 -4.803 1.00 0.00 C ATOM 309 CG TRP A 21 1.136 0.301 -5.149 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.177 1.110 -6.217 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.312 0.622 -4.378 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.290 1.927 -6.189 1.00 0.00 N ATOM 313 CE2 TRP A 21 3.002 1.621 -5.035 1.00 0.00 C ATOM 314 CE3 TRP A 21 2.778 0.088 -3.164 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.197 2.170 -4.557 1.00 0.00 C ATOM 316 CZ3 TRP A 21 3.974 0.648 -2.699 1.00 0.00 C ATOM 317 CH2 TRP A 21 4.680 1.653 -3.349 1.00 0.00 C ATOM 0 H TRP A 21 -2.108 -1.947 -4.809 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.934 0.087 -3.160 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.508 -1.469 -4.108 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.187 -1.296 -5.708 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.434 1.121 -7.000 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.543 2.626 -6.887 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.255 -0.693 -2.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.719 2.950 -5.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.376 0.272 -1.770 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.597 2.034 -2.924 1.00 0.00 H new ATOM 328 N ASP A 22 -2.442 0.894 -5.958 1.00 0.00 N ATOM 329 CA ASP A 22 -2.971 2.006 -6.728 1.00 0.00 C ATOM 330 C ASP A 22 -3.945 2.805 -5.860 1.00 0.00 C ATOM 331 O ASP A 22 -4.303 3.932 -6.198 1.00 0.00 O ATOM 332 CB ASP A 22 -3.733 1.510 -7.959 1.00 0.00 C ATOM 333 CG ASP A 22 -2.951 1.576 -9.273 1.00 0.00 C ATOM 334 OD1 ASP A 22 -2.892 2.686 -9.843 1.00 0.00 O ATOM 335 OD2 ASP A 22 -2.430 0.514 -9.677 1.00 0.00 O ATOM 0 H ASP A 22 -2.707 -0.028 -6.304 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.132 2.624 -7.047 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.039 0.478 -7.787 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.644 2.099 -8.066 1.00 0.00 H new ATOM 340 N THR A 23 -4.346 2.189 -4.757 1.00 0.00 N ATOM 341 CA THR A 23 -5.272 2.829 -3.838 1.00 0.00 C ATOM 342 C THR A 23 -4.515 3.730 -2.860 1.00 0.00 C ATOM 343 O THR A 23 -4.634 4.953 -2.918 1.00 0.00 O ATOM 344 CB THR A 23 -6.086 1.733 -3.148 1.00 0.00 C ATOM 345 OG1 THR A 23 -7.377 1.832 -3.743 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.335 2.032 -1.668 1.00 0.00 C ATOM 0 H THR A 23 -4.047 1.254 -4.479 1.00 0.00 H new ATOM 0 HA THR A 23 -5.964 3.485 -4.366 1.00 0.00 H new ATOM 0 HB THR A 23 -5.565 0.780 -3.244 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.972 1.162 -3.346 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.917 1.223 -1.226 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.381 2.118 -1.149 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.885 2.968 -1.573 1.00 0.00 H new ATOM 354 N CYS A 24 -3.753 3.092 -1.985 1.00 0.00 N ATOM 355 CA CYS A 24 -2.977 3.820 -0.996 1.00 0.00 C ATOM 356 C CYS A 24 -1.842 4.549 -1.718 1.00 0.00 C ATOM 357 O CYS A 24 -1.867 5.773 -1.845 1.00 0.00 O ATOM 358 CB CYS A 24 -2.452 2.896 0.105 1.00 0.00 C ATOM 359 SG CYS A 24 -0.773 3.300 0.710 1.00 0.00 S ATOM 0 H CYS A 24 -3.656 2.078 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.615 4.548 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.144 2.928 0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.452 1.872 -0.269 1.00 0.00 H new ATOM 364 N SER A 25 -0.874 3.767 -2.172 1.00 0.00 N ATOM 365 CA SER A 25 0.268 4.323 -2.878 1.00 0.00 C ATOM 366 C SER A 25 -0.122 4.661 -4.319 1.00 0.00 C ATOM 367 O SER A 25 0.543 4.233 -5.262 1.00 0.00 O ATOM 368 CB SER A 25 1.451 3.353 -2.862 1.00 0.00 C ATOM 369 OG SER A 25 1.040 2.014 -2.599 1.00 0.00 O ATOM 0 H SER A 25 -0.857 2.753 -2.065 1.00 0.00 H new ATOM 0 HA SER A 25 0.575 5.236 -2.367 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.965 3.392 -3.822 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.168 3.668 -2.104 1.00 0.00 H new ATOM 0 HG SER A 25 1.476 1.407 -3.233 1.00 0.00 H new ATOM 375 N GLY A 26 -1.197 5.425 -4.444 1.00 0.00 N ATOM 376 CA GLY A 26 -1.683 5.825 -5.754 1.00 0.00 C ATOM 377 C GLY A 26 -1.825 7.346 -5.845 1.00 0.00 C ATOM 378 O GLY A 26 -2.292 7.870 -6.855 1.00 0.00 O ATOM 0 H GLY A 26 -1.745 5.778 -3.660 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.996 5.474 -6.524 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.647 5.354 -5.948 1.00 0.00 H new ATOM 410 N ASN A 30 -6.738 6.028 0.434 1.00 0.00 N ATOM 411 CA ASN A 30 -6.436 5.834 1.842 1.00 0.00 C ATOM 412 C ASN A 30 -4.922 5.712 2.023 1.00 0.00 C ATOM 413 O ASN A 30 -4.449 4.854 2.767 1.00 0.00 O ATOM 414 CB ASN A 30 -7.081 4.552 2.372 1.00 0.00 C ATOM 415 CG ASN A 30 -7.045 3.444 1.318 1.00 0.00 C ATOM 416 OD1 ASN A 30 -7.808 3.433 0.366 1.00 0.00 O ATOM 417 ND2 ASN A 30 -6.118 2.516 1.539 1.00 0.00 N ATOM 0 HA ASN A 30 -6.829 6.689 2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.558 4.222 3.270 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.113 4.752 2.660 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.014 1.735 0.891 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.511 2.585 2.356 1.00 0.00 H new ATOM 424 N CYS A 31 -4.203 6.583 1.330 1.00 0.00 N ATOM 425 CA CYS A 31 -2.752 6.584 1.405 1.00 0.00 C ATOM 426 C CYS A 31 -2.346 6.870 2.852 1.00 0.00 C ATOM 427 O CYS A 31 -2.846 7.811 3.467 1.00 0.00 O ATOM 428 CB CYS A 31 -2.136 7.589 0.430 1.00 0.00 C ATOM 429 SG CYS A 31 -1.870 9.263 1.120 1.00 0.00 S ATOM 0 H CYS A 31 -4.599 7.293 0.714 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.369 5.608 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.179 7.198 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.783 7.670 -0.444 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.723 9.722 0.715 1.00 0.00 H new ATOM 434 N GLY A 32 -1.443 6.040 3.355 1.00 0.00 N ATOM 435 CA GLY A 32 -0.964 6.192 4.718 1.00 0.00 C ATOM 436 C GLY A 32 0.119 5.159 5.037 1.00 0.00 C ATOM 437 O GLY A 32 0.503 4.371 4.174 1.00 0.00 O ATOM 0 H GLY A 32 -1.031 5.260 2.843 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.565 7.197 4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.795 6.080 5.414 1.00 0.00 H new ATOM 441 N THR A 33 0.580 5.196 6.278 1.00 0.00 N ATOM 442 CA THR A 33 1.611 4.273 6.722 1.00 0.00 C ATOM 443 C THR A 33 0.985 2.953 7.176 1.00 0.00 C ATOM 444 O THR A 33 1.697 1.997 7.482 1.00 0.00 O ATOM 445 CB THR A 33 2.428 4.966 7.814 1.00 0.00 C ATOM 446 OG1 THR A 33 2.972 6.113 7.166 1.00 0.00 O ATOM 447 CG2 THR A 33 3.656 4.155 8.230 1.00 0.00 C ATOM 0 H THR A 33 0.259 5.851 6.991 1.00 0.00 H new ATOM 0 HA THR A 33 2.287 4.013 5.907 1.00 0.00 H new ATOM 0 HB THR A 33 1.796 5.139 8.685 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.516 6.622 7.803 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.200 4.692 9.007 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.339 3.185 8.613 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.305 4.009 7.367 1.00 0.00 H new ATOM 455 N VAL A 34 -0.340 2.943 7.207 1.00 0.00 N ATOM 456 CA VAL A 34 -1.069 1.755 7.619 1.00 0.00 C ATOM 457 C VAL A 34 -1.165 0.786 6.440 1.00 0.00 C ATOM 458 O VAL A 34 -1.137 -0.430 6.627 1.00 0.00 O ATOM 459 CB VAL A 34 -2.436 2.150 8.181 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.303 0.915 8.434 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.286 2.985 9.454 1.00 0.00 C ATOM 0 H VAL A 34 -0.927 3.738 6.954 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.539 1.240 8.420 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.939 2.765 7.435 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.269 1.224 8.833 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.453 0.377 7.498 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.806 0.262 9.152 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.273 3.252 9.832 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.753 2.406 10.208 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.725 3.893 9.230 1.00 0.00 H new ATOM 471 N CYS A 35 -1.275 1.359 5.251 1.00 0.00 N ATOM 472 CA CYS A 35 -1.374 0.561 4.041 1.00 0.00 C ATOM 473 C CYS A 35 -0.083 -0.246 3.890 1.00 0.00 C ATOM 474 O CYS A 35 -0.046 -1.234 3.158 1.00 0.00 O ATOM 475 CB CYS A 35 -1.651 1.429 2.811 1.00 0.00 C ATOM 476 SG CYS A 35 -0.351 1.376 1.525 1.00 0.00 S ATOM 0 H CYS A 35 -1.298 2.367 5.099 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.221 -0.121 4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.595 1.114 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.780 2.462 3.134 1.00 0.00 H new ATOM 481 N CYS A 36 0.944 0.204 4.595 1.00 0.00 N ATOM 482 CA CYS A 36 2.234 -0.464 4.549 1.00 0.00 C ATOM 483 C CYS A 36 2.025 -1.937 4.905 1.00 0.00 C ATOM 484 O CYS A 36 2.020 -2.797 4.026 1.00 0.00 O ATOM 485 CB CYS A 36 3.252 0.208 5.472 1.00 0.00 C ATOM 486 SG CYS A 36 3.535 1.985 5.139 1.00 0.00 S ATOM 0 H CYS A 36 0.909 1.023 5.202 1.00 0.00 H new ATOM 0 HA CYS A 36 2.649 -0.390 3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.917 0.095 6.503 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.202 -0.319 5.386 1.00 0.00 H new ATOM 0 HG CYS A 36 4.717 2.147 4.622 1.00 0.00 H new ATOM 491 N GLY A 37 1.856 -2.182 6.196 1.00 0.00 N ATOM 492 CA GLY A 37 1.647 -3.537 6.679 1.00 0.00 C ATOM 493 C GLY A 37 0.164 -3.910 6.640 1.00 0.00 C ATOM 494 O GLY A 37 -0.375 -4.429 7.617 1.00 0.00 O ATOM 0 H GLY A 37 1.859 -1.466 6.922 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.218 -4.237 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.021 -3.625 7.699 1.00 0.00 H new ATOM 498 N GLN A 38 -0.454 -3.631 5.502 1.00 0.00 N ATOM 499 CA GLN A 38 -1.864 -3.931 5.323 1.00 0.00 C ATOM 500 C GLN A 38 -2.059 -4.882 4.140 1.00 0.00 C ATOM 501 O GLN A 38 -2.736 -5.901 4.264 1.00 0.00 O ATOM 502 CB GLN A 38 -2.678 -2.649 5.135 1.00 0.00 C ATOM 503 CG GLN A 38 -3.925 -2.655 6.022 1.00 0.00 C ATOM 504 CD GLN A 38 -3.544 -2.649 7.504 1.00 0.00 C ATOM 505 OE1 GLN A 38 -2.430 -2.327 7.883 1.00 0.00 O ATOM 506 NE2 GLN A 38 -4.528 -3.021 8.317 1.00 0.00 N ATOM 0 H GLN A 38 -0.004 -3.200 4.694 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.227 -4.424 6.225 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.061 -1.784 5.376 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.971 -2.550 4.090 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.540 -1.783 5.797 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.528 -3.536 5.802 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.437 -3.278 7.933 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.374 -3.049 9.325 1.00 0.00 H new ATOM 515 N CYS A 39 -1.453 -4.514 3.021 1.00 0.00 N ATOM 516 CA CYS A 39 -1.551 -5.322 1.817 1.00 0.00 C ATOM 517 C CYS A 39 -0.157 -5.854 1.480 1.00 0.00 C ATOM 518 O CYS A 39 -0.018 -6.971 0.984 1.00 0.00 O ATOM 519 CB CYS A 39 -2.157 -4.533 0.654 1.00 0.00 C ATOM 520 SG CYS A 39 -3.861 -3.930 0.941 1.00 0.00 S ATOM 0 H CYS A 39 -0.892 -3.668 2.922 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.226 -6.160 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.515 -3.678 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.155 -5.164 -0.235 1.00 0.00 H new ATOM 525 N PHE A 40 0.840 -5.029 1.764 1.00 0.00 N ATOM 526 CA PHE A 40 2.219 -5.403 1.497 1.00 0.00 C ATOM 527 C PHE A 40 3.037 -5.438 2.790 1.00 0.00 C ATOM 528 O PHE A 40 2.524 -5.122 3.862 1.00 0.00 O ATOM 529 CB PHE A 40 2.800 -4.334 0.569 1.00 0.00 C ATOM 530 CG PHE A 40 1.779 -3.721 -0.390 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.070 -2.622 -0.016 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.579 -4.274 -1.616 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.121 -2.052 -0.907 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.631 -3.704 -2.507 1.00 0.00 C ATOM 535 CZ PHE A 40 -0.078 -2.605 -2.133 1.00 0.00 C ATOM 0 H PHE A 40 0.721 -4.104 2.176 1.00 0.00 H new ATOM 0 HA PHE A 40 2.256 -6.396 1.048 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.236 -3.540 1.175 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.611 -4.774 -0.012 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.228 -2.183 0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.141 -5.147 -1.912 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.442 -1.180 -0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.473 -4.143 -3.481 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.799 -2.172 -2.810 1.00 0.00 H new ATOM 545 N SER A 41 4.296 -5.826 2.645 1.00 0.00 N ATOM 546 CA SER A 41 5.190 -5.907 3.788 1.00 0.00 C ATOM 547 C SER A 41 6.585 -5.416 3.396 1.00 0.00 C ATOM 548 O SER A 41 6.932 -5.397 2.216 1.00 0.00 O ATOM 549 CB SER A 41 5.263 -7.336 4.330 1.00 0.00 C ATOM 550 OG SER A 41 4.997 -8.304 3.319 1.00 0.00 O ATOM 0 H SER A 41 4.718 -6.088 1.754 1.00 0.00 H new ATOM 0 HA SER A 41 4.795 -5.268 4.578 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.252 -7.514 4.751 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.545 -7.453 5.142 1.00 0.00 H new ATOM 0 HG SER A 41 5.055 -9.203 3.704 1.00 0.00 H new ATOM 556 N PHE A 42 7.348 -5.031 4.409 1.00 0.00 N ATOM 557 CA PHE A 42 8.697 -4.541 4.186 1.00 0.00 C ATOM 558 C PHE A 42 9.527 -5.559 3.399 1.00 0.00 C ATOM 559 O PHE A 42 9.243 -6.755 3.433 1.00 0.00 O ATOM 560 CB PHE A 42 9.333 -4.338 5.562 1.00 0.00 C ATOM 561 CG PHE A 42 9.906 -2.936 5.783 1.00 0.00 C ATOM 562 CD1 PHE A 42 9.068 -1.884 5.984 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.252 -2.743 5.777 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.600 -0.583 6.189 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.783 -1.442 5.981 1.00 0.00 C ATOM 566 CZ PHE A 42 10.946 -0.390 6.183 1.00 0.00 C ATOM 0 H PHE A 42 7.057 -5.049 5.386 1.00 0.00 H new ATOM 0 HA PHE A 42 8.666 -3.615 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.585 -4.539 6.329 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.130 -5.070 5.694 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.999 -2.038 5.988 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.917 -3.579 5.617 1.00 0.00 H new ATOM 0 HE1 PHE A 42 8.935 0.253 6.350 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.852 -1.288 5.976 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.350 0.599 6.339 1.00 0.00 H new ATOM 576 N PRO A 43 10.562 -5.032 2.691 1.00 0.00 N ATOM 577 CA PRO A 43 10.828 -3.604 2.705 1.00 0.00 C ATOM 578 C PRO A 43 9.811 -2.848 1.848 1.00 0.00 C ATOM 579 O PRO A 43 9.954 -1.647 1.624 1.00 0.00 O ATOM 580 CB PRO A 43 12.254 -3.465 2.197 1.00 0.00 C ATOM 581 CG PRO A 43 12.570 -4.768 1.481 1.00 0.00 C ATOM 582 CD PRO A 43 11.502 -5.780 1.861 1.00 0.00 C ATOM 0 HA PRO A 43 10.729 -3.167 3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.347 -2.615 1.521 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.947 -3.294 3.021 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.585 -4.616 0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.558 -5.130 1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.012 -6.189 0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.930 -6.621 2.407 1.00 0.00 H new ATOM 590 N VAL A 44 8.807 -3.582 1.392 1.00 0.00 N ATOM 591 CA VAL A 44 7.767 -2.996 0.564 1.00 0.00 C ATOM 592 C VAL A 44 6.901 -2.070 1.420 1.00 0.00 C ATOM 593 O VAL A 44 6.478 -1.010 0.962 1.00 0.00 O ATOM 594 CB VAL A 44 6.962 -4.100 -0.125 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.285 -3.575 -1.393 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.845 -5.310 -0.435 1.00 0.00 C ATOM 0 H VAL A 44 8.692 -4.578 1.580 1.00 0.00 H new ATOM 0 HA VAL A 44 8.206 -2.390 -0.228 1.00 0.00 H new ATOM 0 HB VAL A 44 6.180 -4.424 0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.720 -4.379 -1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.609 -2.760 -1.134 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.043 -3.211 -2.086 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.248 -6.080 -0.924 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.658 -5.007 -1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.258 -5.706 0.493 1.00 0.00 H new ATOM 606 N SER A 45 6.663 -2.503 2.650 1.00 0.00 N ATOM 607 CA SER A 45 5.856 -1.727 3.574 1.00 0.00 C ATOM 608 C SER A 45 6.390 -0.296 3.661 1.00 0.00 C ATOM 609 O SER A 45 5.682 0.610 4.099 1.00 0.00 O ATOM 610 CB SER A 45 5.834 -2.371 4.962 1.00 0.00 C ATOM 611 OG SER A 45 5.934 -1.401 6.002 1.00 0.00 O ATOM 0 H SER A 45 7.016 -3.382 3.027 1.00 0.00 H new ATOM 0 HA SER A 45 4.833 -1.704 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.912 -2.939 5.084 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.658 -3.079 5.046 1.00 0.00 H new ATOM 0 HG SER A 45 5.915 -1.851 6.872 1.00 0.00 H new ATOM 617 N GLN A 46 7.635 -0.136 3.237 1.00 0.00 N ATOM 618 CA GLN A 46 8.273 1.169 3.262 1.00 0.00 C ATOM 619 C GLN A 46 7.951 1.942 1.981 1.00 0.00 C ATOM 620 O GLN A 46 7.974 3.171 1.971 1.00 0.00 O ATOM 621 CB GLN A 46 9.784 1.038 3.457 1.00 0.00 C ATOM 622 CG GLN A 46 10.522 2.230 2.845 1.00 0.00 C ATOM 623 CD GLN A 46 11.992 2.243 3.272 1.00 0.00 C ATOM 624 OE1 GLN A 46 12.329 2.467 4.422 1.00 0.00 O ATOM 625 NE2 GLN A 46 12.844 1.990 2.282 1.00 0.00 N ATOM 0 H GLN A 46 8.219 -0.889 2.874 1.00 0.00 H new ATOM 0 HA GLN A 46 7.878 1.728 4.110 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.012 0.972 4.521 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.135 0.114 2.997 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.456 2.184 1.758 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.041 3.158 3.155 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.494 1.811 1.341 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.848 1.975 2.464 1.00 0.00 H new ATOM 634 N SER A 47 7.658 1.188 0.931 1.00 0.00 N ATOM 635 CA SER A 47 7.331 1.786 -0.352 1.00 0.00 C ATOM 636 C SER A 47 5.913 2.358 -0.317 1.00 0.00 C ATOM 637 O SER A 47 5.650 3.411 -0.896 1.00 0.00 O ATOM 638 CB SER A 47 7.465 0.767 -1.485 1.00 0.00 C ATOM 639 OG SER A 47 8.638 -0.031 -1.349 1.00 0.00 O ATOM 0 H SER A 47 7.640 0.168 0.943 1.00 0.00 H new ATOM 0 HA SER A 47 8.037 2.595 -0.542 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.587 0.121 -1.498 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.491 1.289 -2.441 1.00 0.00 H new ATOM 0 HG SER A 47 8.687 -0.670 -2.090 1.00 0.00 H new ATOM 645 N CYS A 48 5.036 1.639 0.368 1.00 0.00 N ATOM 646 CA CYS A 48 3.651 2.062 0.486 1.00 0.00 C ATOM 647 C CYS A 48 3.630 3.496 1.019 1.00 0.00 C ATOM 648 O CYS A 48 3.204 4.415 0.321 1.00 0.00 O ATOM 649 CB CYS A 48 2.843 1.112 1.373 1.00 0.00 C ATOM 650 SG CYS A 48 1.415 1.881 2.221 1.00 0.00 S ATOM 0 H CYS A 48 5.258 0.766 0.847 1.00 0.00 H new ATOM 0 HA CYS A 48 3.175 2.033 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.482 0.285 0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.508 0.686 2.125 1.00 0.00 H new ATOM 655 N ALA A 49 4.096 3.643 2.250 1.00 0.00 N ATOM 656 CA ALA A 49 4.136 4.950 2.884 1.00 0.00 C ATOM 657 C ALA A 49 4.990 5.896 2.038 1.00 0.00 C ATOM 658 O ALA A 49 4.921 7.113 2.201 1.00 0.00 O ATOM 659 CB ALA A 49 4.663 4.808 4.313 1.00 0.00 C ATOM 0 H ALA A 49 4.449 2.879 2.826 1.00 0.00 H new ATOM 0 HA ALA A 49 3.135 5.377 2.947 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.693 5.788 4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.005 4.150 4.880 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.667 4.385 4.290 1.00 0.00 H new ATOM 665 N GLY A 50 5.776 5.301 1.154 1.00 0.00 N ATOM 666 CA GLY A 50 6.643 6.075 0.282 1.00 0.00 C ATOM 667 C GLY A 50 5.866 6.627 -0.915 1.00 0.00 C ATOM 668 O GLY A 50 5.880 7.831 -1.168 1.00 0.00 O ATOM 0 H GLY A 50 5.831 4.291 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.087 6.898 0.842 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.463 5.449 -0.070 1.00 0.00 H new ATOM 672 N MET A 51 5.205 5.720 -1.620 1.00 0.00 N ATOM 673 CA MET A 51 4.424 6.101 -2.784 1.00 0.00 C ATOM 674 C MET A 51 3.017 6.544 -2.378 1.00 0.00 C ATOM 675 O MET A 51 2.123 6.633 -3.219 1.00 0.00 O ATOM 676 CB MET A 51 4.328 4.914 -3.745 1.00 0.00 C ATOM 677 CG MET A 51 3.707 5.336 -5.078 1.00 0.00 C ATOM 678 SD MET A 51 4.920 5.219 -6.381 1.00 0.00 S ATOM 679 CE MET A 51 3.869 4.735 -7.741 1.00 0.00 C ATOM 0 H MET A 51 5.195 4.723 -1.407 1.00 0.00 H new ATOM 0 HA MET A 51 4.921 6.938 -3.275 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.321 4.500 -3.918 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.727 4.124 -3.294 1.00 0.00 H new ATOM 0 HG2 MET A 51 2.852 4.700 -5.308 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.334 6.358 -5.008 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.054 3.690 -7.990 1.00 0.00 H new ATOM 0 HE2 MET A 51 2.824 4.861 -7.456 1.00 0.00 H new ATOM 0 HE3 MET A 51 4.086 5.358 -8.608 1.00 0.00 H new ATOM 689 N ALA A 52 2.864 6.812 -1.090 1.00 0.00 N ATOM 690 CA ALA A 52 1.580 7.244 -0.562 1.00 0.00 C ATOM 691 C ALA A 52 1.493 8.770 -0.634 1.00 0.00 C ATOM 692 O ALA A 52 0.724 9.386 0.103 1.00 0.00 O ATOM 693 CB ALA A 52 1.411 6.717 0.864 1.00 0.00 C ATOM 0 H ALA A 52 3.608 6.739 -0.396 1.00 0.00 H new ATOM 0 HA ALA A 52 0.763 6.838 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.448 7.041 1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.452 5.628 0.857 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.212 7.106 1.493 1.00 0.00 H new