USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 325 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 37 THR OG1 : rot -150:sc= -2.78! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -11.2! C(o=-14!,f=-17!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.9! C(o=-17!,f=-19!) USER MOD Set 2.2: A 36 TYR OH : rot -140:sc= -6.55! USER MOD Set 3.1: A 32 CYS SG : rot -61:sc= -4.99! USER MOD Set 3.2: A 41 CYS SG : rot 20:sc= -8.09! USER MOD Set 4.1: A 6 CYS SG : rot 165:sc= -1.1! USER MOD Set 4.2: A 14 CYS SG : rot -159:sc= -0.04! USER MOD Set 4.3: A 19 CYS SG : rot -128:sc= -0.33! USER MOD Set 4.4: A 30 CYS SG : rot -134:sc= 0.407! USER MOD Set 5.1: A 7 SER OG : rot -150:sc= -1.29 USER MOD Set 5.2: A 10 MET CE :methyl 171:sc= -3.33! (180deg=-2.23) USER MOD Single : A 2 SER OG : rot 34:sc= 0.735 USER MOD Single : A 4 THR OG1 : rot 123:sc= 0.663 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.61) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0557 F(o=-0.61,f=-0.056) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 57:sc= 0.00658 USER MOD Single : A 27 GLN : amide:sc= -5.83! C(o=-5.8!,f=-8.1!) USER MOD Single : A 28 ASN :FLIP amide:sc= -2.13! C(o=-3.1!,f=-2.1!) USER MOD Single : A 29 TYR OH : rot -80:sc= -1.64 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.543 12.364 -4.621 1.00 0.00 N ATOM 20 CA SER A 2 -6.441 13.134 -3.976 1.00 0.00 C ATOM 21 C SER A 2 -5.636 12.230 -3.038 1.00 0.00 C ATOM 22 O SER A 2 -6.088 11.863 -1.972 1.00 0.00 O ATOM 23 CB SER A 2 -7.139 14.237 -3.183 1.00 0.00 C ATOM 24 OG SER A 2 -8.206 14.768 -3.959 1.00 0.00 O ATOM 0 HA SER A 2 -5.740 13.536 -4.707 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.520 13.839 -2.243 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.429 15.025 -2.931 1.00 0.00 H new ATOM 0 HG SER A 2 -8.600 14.056 -4.505 1.00 0.00 H new ATOM 30 N ILE A 3 -4.442 11.872 -3.428 1.00 0.00 N ATOM 31 CA ILE A 3 -3.603 10.999 -2.560 1.00 0.00 C ATOM 32 C ILE A 3 -2.211 11.612 -2.391 1.00 0.00 C ATOM 33 O ILE A 3 -1.771 12.406 -3.199 1.00 0.00 O ATOM 34 CB ILE A 3 -3.514 9.666 -3.301 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.887 8.615 -2.382 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.645 9.832 -4.550 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.666 7.304 -2.499 1.00 0.00 C ATOM 0 H ILE A 3 -4.012 12.147 -4.311 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.025 10.880 -1.562 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.514 9.346 -3.594 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.843 8.456 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.898 8.966 -1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.582 8.881 -5.078 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.089 10.582 -5.205 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.645 10.152 -4.258 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.219 6.556 -1.844 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.703 7.470 -2.206 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.632 6.951 -3.530 1.00 0.00 H new ATOM 49 N THR A 4 -1.516 11.255 -1.347 1.00 0.00 N ATOM 50 CA THR A 4 -0.154 11.821 -1.129 1.00 0.00 C ATOM 51 C THR A 4 0.882 10.697 -1.059 1.00 0.00 C ATOM 52 O THR A 4 0.546 9.534 -0.960 1.00 0.00 O ATOM 53 CB THR A 4 -0.240 12.556 0.209 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.576 12.991 0.422 1.00 0.00 O ATOM 55 CG2 THR A 4 0.694 13.766 0.190 1.00 0.00 C ATOM 0 H THR A 4 -1.831 10.596 -0.635 1.00 0.00 H new ATOM 0 HA THR A 4 0.152 12.483 -1.939 1.00 0.00 H new ATOM 0 HB THR A 4 0.058 11.883 1.013 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.908 12.627 1.269 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.632 14.289 1.144 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.719 13.432 0.025 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.399 14.441 -0.613 1.00 0.00 H new ATOM 63 N LYS A 5 2.142 11.035 -1.111 1.00 0.00 N ATOM 64 CA LYS A 5 3.199 9.986 -1.046 1.00 0.00 C ATOM 65 C LYS A 5 3.748 9.875 0.379 1.00 0.00 C ATOM 66 O LYS A 5 3.620 10.784 1.176 1.00 0.00 O ATOM 67 CB LYS A 5 4.290 10.462 -2.006 1.00 0.00 C ATOM 68 CG LYS A 5 4.999 9.250 -2.616 1.00 0.00 C ATOM 69 CD LYS A 5 6.450 9.210 -2.132 1.00 0.00 C ATOM 70 CE LYS A 5 7.358 9.844 -3.187 1.00 0.00 C ATOM 71 NZ LYS A 5 7.658 11.207 -2.664 1.00 0.00 N ATOM 0 H LYS A 5 2.485 11.992 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 5 2.820 9.001 -1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.853 11.076 -2.794 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.008 11.088 -1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.484 8.333 -2.331 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.969 9.307 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.544 9.745 -1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.754 8.180 -1.947 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.270 9.263 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.863 9.893 -4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.278 11.707 -3.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.771 11.738 -2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.135 11.128 -1.743 1.00 0.00 H new ATOM 85 N CYS A 6 4.359 8.769 0.706 1.00 0.00 N ATOM 86 CA CYS A 6 4.915 8.604 2.079 1.00 0.00 C ATOM 87 C CYS A 6 6.439 8.757 2.053 1.00 0.00 C ATOM 88 O CYS A 6 6.984 9.499 1.259 1.00 0.00 O ATOM 89 CB CYS A 6 4.526 7.184 2.495 1.00 0.00 C ATOM 90 SG CYS A 6 2.726 7.004 2.411 1.00 0.00 S ATOM 0 H CYS A 6 4.497 7.974 0.083 1.00 0.00 H new ATOM 0 HA CYS A 6 4.532 9.352 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.006 6.457 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.876 6.981 3.507 1.00 0.00 H new ATOM 0 HG CYS A 6 2.414 5.742 2.444 1.00 0.00 H new ATOM 95 N SER A 7 7.130 8.063 2.915 1.00 0.00 N ATOM 96 CA SER A 7 8.617 8.172 2.938 1.00 0.00 C ATOM 97 C SER A 7 9.251 6.780 2.856 1.00 0.00 C ATOM 98 O SER A 7 8.579 5.793 2.629 1.00 0.00 O ATOM 99 CB SER A 7 8.945 8.831 4.276 1.00 0.00 C ATOM 100 OG SER A 7 7.886 9.706 4.640 1.00 0.00 O ATOM 0 H SER A 7 6.730 7.426 3.604 1.00 0.00 H new ATOM 0 HA SER A 7 9.002 8.746 2.095 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.084 8.071 5.045 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.881 9.385 4.202 1.00 0.00 H new ATOM 0 HG SER A 7 8.242 10.446 5.174 1.00 0.00 H new ATOM 106 N SER A 8 10.541 6.694 3.038 1.00 0.00 N ATOM 107 CA SER A 8 11.216 5.367 2.971 1.00 0.00 C ATOM 108 C SER A 8 11.024 4.610 4.288 1.00 0.00 C ATOM 109 O SER A 8 10.538 3.497 4.310 1.00 0.00 O ATOM 110 CB SER A 8 12.693 5.684 2.745 1.00 0.00 C ATOM 111 OG SER A 8 13.478 4.558 3.113 1.00 0.00 O ATOM 0 H SER A 8 11.156 7.485 3.230 1.00 0.00 H new ATOM 0 HA SER A 8 10.810 4.736 2.180 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.866 5.936 1.699 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.984 6.553 3.335 1.00 0.00 H new ATOM 0 HG SER A 8 14.426 4.759 2.967 1.00 0.00 H new ATOM 117 N ASP A 9 11.401 5.205 5.385 1.00 0.00 N ATOM 118 CA ASP A 9 11.238 4.520 6.700 1.00 0.00 C ATOM 119 C ASP A 9 9.753 4.275 6.987 1.00 0.00 C ATOM 120 O ASP A 9 9.397 3.557 7.900 1.00 0.00 O ATOM 121 CB ASP A 9 11.832 5.484 7.727 1.00 0.00 C ATOM 122 CG ASP A 9 10.917 6.701 7.874 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.865 7.495 6.949 1.00 0.00 O ATOM 124 OD2 ASP A 9 10.284 6.819 8.910 1.00 0.00 O ATOM 0 H ASP A 9 11.815 6.136 5.429 1.00 0.00 H new ATOM 0 HA ASP A 9 11.731 3.548 6.723 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.946 4.983 8.688 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.827 5.800 7.412 1.00 0.00 H new ATOM 129 N MET A 10 8.885 4.869 6.215 1.00 0.00 N ATOM 130 CA MET A 10 7.423 4.671 6.443 1.00 0.00 C ATOM 131 C MET A 10 6.929 3.443 5.674 1.00 0.00 C ATOM 132 O MET A 10 5.776 3.357 5.299 1.00 0.00 O ATOM 133 CB MET A 10 6.765 5.943 5.906 1.00 0.00 C ATOM 134 CG MET A 10 5.757 6.467 6.930 1.00 0.00 C ATOM 135 SD MET A 10 5.403 8.209 6.590 1.00 0.00 S ATOM 136 CE MET A 10 6.993 8.875 7.140 1.00 0.00 C ATOM 0 H MET A 10 9.123 5.483 5.436 1.00 0.00 H new ATOM 0 HA MET A 10 7.187 4.502 7.494 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.523 6.700 5.705 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.264 5.735 4.960 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.838 5.882 6.884 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.155 6.356 7.938 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.059 9.929 6.871 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.076 8.771 8.222 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.803 8.327 6.659 1.00 0.00 H new ATOM 146 N ASN A 11 7.791 2.493 5.434 1.00 0.00 N ATOM 147 CA ASN A 11 7.369 1.272 4.690 1.00 0.00 C ATOM 148 C ASN A 11 7.622 0.022 5.537 1.00 0.00 C ATOM 149 O ASN A 11 8.493 -0.772 5.242 1.00 0.00 O ATOM 150 CB ASN A 11 8.242 1.254 3.434 1.00 0.00 C ATOM 151 CG ASN A 11 7.594 2.114 2.346 1.00 0.00 C ATOM 152 OD1 ASN A 11 7.909 3.280 2.210 1.00 0.00 O ATOM 153 ND2 ASN A 11 6.697 1.584 1.561 1.00 0.00 N ATOM 0 H ASN A 11 8.770 2.509 5.721 1.00 0.00 H new ATOM 0 HA ASN A 11 6.306 1.282 4.449 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.238 1.632 3.666 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.364 0.231 3.078 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.260 2.148 0.832 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.433 0.605 1.676 1.00 0.00 H new ATOM 160 N GLY A 12 6.870 -0.158 6.588 1.00 0.00 N ATOM 161 CA GLY A 12 7.074 -1.357 7.451 1.00 0.00 C ATOM 162 C GLY A 12 5.795 -2.197 7.480 1.00 0.00 C ATOM 163 O GLY A 12 5.714 -3.195 8.169 1.00 0.00 O ATOM 0 H GLY A 12 6.125 0.471 6.886 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.903 -1.953 7.071 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.340 -1.048 8.462 1.00 0.00 H new ATOM 167 N TYR A 13 4.795 -1.806 6.737 1.00 0.00 N ATOM 168 CA TYR A 13 3.526 -2.588 6.727 1.00 0.00 C ATOM 169 C TYR A 13 3.366 -3.318 5.391 1.00 0.00 C ATOM 170 O TYR A 13 3.116 -4.507 5.348 1.00 0.00 O ATOM 171 CB TYR A 13 2.416 -1.553 6.907 1.00 0.00 C ATOM 172 CG TYR A 13 1.077 -2.245 6.890 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.794 -3.229 7.842 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.120 -1.904 5.926 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.446 -3.874 7.833 1.00 0.00 C ATOM 176 CE2 TYR A 13 -1.122 -2.549 5.918 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.405 -3.534 6.871 1.00 0.00 C ATOM 178 OH TYR A 13 -2.630 -4.172 6.863 1.00 0.00 O ATOM 0 H TYR A 13 4.802 -0.981 6.138 1.00 0.00 H new ATOM 0 HA TYR A 13 3.505 -3.346 7.510 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.550 -1.020 7.848 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.464 -0.810 6.111 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.533 -3.491 8.584 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.340 -1.145 5.190 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.664 -4.635 8.568 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.862 -2.287 5.176 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.179 -3.818 6.132 1.00 0.00 H new ATOM 188 N CYS A 14 3.509 -2.618 4.301 1.00 0.00 N ATOM 189 CA CYS A 14 3.366 -3.275 2.970 1.00 0.00 C ATOM 190 C CYS A 14 4.742 -3.490 2.334 1.00 0.00 C ATOM 191 O CYS A 14 5.482 -2.555 2.101 1.00 0.00 O ATOM 192 CB CYS A 14 2.526 -2.309 2.131 1.00 0.00 C ATOM 193 SG CYS A 14 3.316 -0.680 2.097 1.00 0.00 S ATOM 0 H CYS A 14 3.719 -1.620 4.273 1.00 0.00 H new ATOM 0 HA CYS A 14 2.896 -4.256 3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.419 -2.693 1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.522 -2.228 2.549 1.00 0.00 H new ATOM 0 HG CYS A 14 2.432 0.225 1.796 1.00 0.00 H new ATOM 198 N LEU A 15 5.092 -4.717 2.058 1.00 0.00 N ATOM 199 CA LEU A 15 6.423 -4.993 1.440 1.00 0.00 C ATOM 200 C LEU A 15 6.321 -4.968 -0.088 1.00 0.00 C ATOM 201 O LEU A 15 7.169 -4.425 -0.767 1.00 0.00 O ATOM 202 CB LEU A 15 6.813 -6.395 1.924 1.00 0.00 C ATOM 203 CG LEU A 15 6.717 -6.479 3.453 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.536 -7.673 3.948 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.268 -5.195 4.081 1.00 0.00 C ATOM 0 H LEU A 15 4.516 -5.540 2.233 1.00 0.00 H new ATOM 0 HA LEU A 15 7.163 -4.244 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.157 -7.139 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.829 -6.628 1.604 1.00 0.00 H new ATOM 0 HG LEU A 15 5.673 -6.602 3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.469 -7.735 5.034 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.145 -8.590 3.508 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.578 -7.546 3.655 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.197 -5.261 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.312 -5.068 3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.688 -4.341 3.731 1.00 0.00 H new ATOM 217 N HIS A 16 5.296 -5.562 -0.636 1.00 0.00 N ATOM 218 CA HIS A 16 5.149 -5.580 -2.122 1.00 0.00 C ATOM 219 C HIS A 16 3.973 -4.698 -2.549 1.00 0.00 C ATOM 220 O HIS A 16 2.861 -5.163 -2.707 1.00 0.00 O ATOM 221 CB HIS A 16 4.880 -7.046 -2.484 1.00 0.00 C ATOM 222 CG HIS A 16 5.762 -7.942 -1.657 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.501 -8.195 -0.323 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.905 -8.640 -1.957 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.466 -9.010 0.133 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.349 -9.315 -0.822 1.00 0.00 N ATOM 0 H HIS A 16 4.554 -6.036 -0.121 1.00 0.00 H new ATOM 0 HA HIS A 16 6.036 -5.194 -2.626 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.832 -7.288 -2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.071 -7.210 -3.545 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.386 -8.663 -2.924 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.521 -9.374 1.148 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.171 -9.913 -0.738 1.00 0.00 H new ATOM 234 N GLY A 17 4.209 -3.429 -2.738 1.00 0.00 N ATOM 235 CA GLY A 17 3.105 -2.520 -3.155 1.00 0.00 C ATOM 236 C GLY A 17 3.597 -1.072 -3.130 1.00 0.00 C ATOM 237 O GLY A 17 4.647 -0.754 -3.652 1.00 0.00 O ATOM 0 H GLY A 17 5.119 -2.982 -2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.763 -2.782 -4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.252 -2.637 -2.487 1.00 0.00 H new ATOM 241 N GLN A 18 2.849 -0.192 -2.525 1.00 0.00 N ATOM 242 CA GLN A 18 3.274 1.235 -2.464 1.00 0.00 C ATOM 243 C GLN A 18 2.537 1.959 -1.335 1.00 0.00 C ATOM 244 O GLN A 18 1.417 1.628 -0.999 1.00 0.00 O ATOM 245 CB GLN A 18 2.894 1.825 -3.824 1.00 0.00 C ATOM 246 CG GLN A 18 1.371 1.939 -3.935 1.00 0.00 C ATOM 247 CD GLN A 18 1.013 2.883 -5.084 1.00 0.00 C ATOM 248 OE1 GLN A 18 1.848 3.027 -6.076 1.00 0.00 O flip ATOM 249 NE2 GLN A 18 -0.036 3.496 -5.077 1.00 0.00 N flip ATOM 0 H GLN A 18 1.960 -0.399 -2.069 1.00 0.00 H new ATOM 0 HA GLN A 18 4.340 1.339 -2.262 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.351 2.807 -3.945 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.280 1.194 -4.625 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.934 0.956 -4.108 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.954 2.313 -3.000 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.688 3.382 -4.301 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.265 4.124 -5.847 1.00 0.00 H new ATOM 258 N CYS A 19 3.155 2.947 -0.747 1.00 0.00 N ATOM 259 CA CYS A 19 2.487 3.691 0.359 1.00 0.00 C ATOM 260 C CYS A 19 1.785 4.936 -0.190 1.00 0.00 C ATOM 261 O CYS A 19 2.231 5.543 -1.143 1.00 0.00 O ATOM 262 CB CYS A 19 3.617 4.089 1.310 1.00 0.00 C ATOM 263 SG CYS A 19 3.000 4.095 3.011 1.00 0.00 S ATOM 0 H CYS A 19 4.093 3.271 -0.984 1.00 0.00 H new ATOM 0 HA CYS A 19 1.726 3.091 0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.449 3.391 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.998 5.076 1.047 1.00 0.00 H new ATOM 0 HG CYS A 19 3.285 5.232 3.572 1.00 0.00 H new ATOM 268 N ILE A 20 0.690 5.320 0.406 1.00 0.00 N ATOM 269 CA ILE A 20 -0.041 6.525 -0.079 1.00 0.00 C ATOM 270 C ILE A 20 -0.918 7.093 1.040 1.00 0.00 C ATOM 271 O ILE A 20 -1.128 6.462 2.057 1.00 0.00 O ATOM 272 CB ILE A 20 -0.903 6.026 -1.237 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.678 4.790 -0.796 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.014 5.666 -2.428 1.00 0.00 C ATOM 275 CD1 ILE A 20 -2.763 4.478 -1.830 1.00 0.00 C ATOM 0 H ILE A 20 0.269 4.851 1.208 1.00 0.00 H new ATOM 0 HA ILE A 20 0.634 7.322 -0.390 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.599 6.812 -1.530 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.003 3.941 -0.693 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.129 4.959 0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.634 5.311 -3.251 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.542 6.548 -2.747 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.685 4.882 -2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.320 3.594 -1.518 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.443 5.326 -1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.300 4.292 -2.799 1.00 0.00 H new ATOM 287 N TYR A 21 -1.432 8.279 0.862 1.00 0.00 N ATOM 288 CA TYR A 21 -2.295 8.884 1.919 1.00 0.00 C ATOM 289 C TYR A 21 -3.687 9.177 1.356 1.00 0.00 C ATOM 290 O TYR A 21 -3.842 9.943 0.426 1.00 0.00 O ATOM 291 CB TYR A 21 -1.591 10.183 2.310 1.00 0.00 C ATOM 292 CG TYR A 21 -2.508 11.008 3.180 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.521 11.778 2.595 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.346 11.004 4.570 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.372 12.544 3.400 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.197 11.770 5.376 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.210 12.540 4.792 1.00 0.00 C ATOM 298 OH TYR A 21 -5.048 13.295 5.586 1.00 0.00 O ATOM 0 H TYR A 21 -1.293 8.855 0.032 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.429 8.221 2.774 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.667 9.962 2.844 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.317 10.744 1.417 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.646 11.781 1.522 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.565 10.410 5.021 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.153 13.138 2.949 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.072 11.767 6.449 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.800 13.178 6.527 1.00 0.00 H new ATOM 308 N LEU A 22 -4.700 8.570 1.908 1.00 0.00 N ATOM 309 CA LEU A 22 -6.080 8.812 1.398 1.00 0.00 C ATOM 310 C LEU A 22 -6.671 10.081 2.014 1.00 0.00 C ATOM 311 O LEU A 22 -6.559 10.321 3.201 1.00 0.00 O ATOM 312 CB LEU A 22 -6.873 7.576 1.831 1.00 0.00 C ATOM 313 CG LEU A 22 -6.540 6.397 0.924 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.600 5.318 1.119 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.534 6.841 -0.540 1.00 0.00 C ATOM 0 H LEU A 22 -4.633 7.918 2.689 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.102 8.959 0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.637 7.327 2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.942 7.787 1.789 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.553 6.011 1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.375 4.467 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.604 4.995 2.160 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.580 5.720 0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.295 5.990 -1.177 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.517 7.229 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.786 7.621 -0.681 1.00 0.00 H new ATOM 327 N VAL A 23 -7.303 10.895 1.212 1.00 0.00 N ATOM 328 CA VAL A 23 -7.908 12.152 1.742 1.00 0.00 C ATOM 329 C VAL A 23 -9.336 11.885 2.225 1.00 0.00 C ATOM 330 O VAL A 23 -9.824 12.531 3.131 1.00 0.00 O ATOM 331 CB VAL A 23 -7.906 13.127 0.566 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.695 12.530 -0.600 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.554 14.443 1.002 1.00 0.00 C ATOM 0 H VAL A 23 -7.427 10.744 0.211 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.355 12.550 2.593 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.880 13.311 0.247 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.691 13.228 -1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.234 11.591 -0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.722 12.344 -0.287 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.555 15.143 0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.580 14.256 1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.989 14.869 1.831 1.00 0.00 H new ATOM 343 N ASP A 24 -10.005 10.929 1.639 1.00 0.00 N ATOM 344 CA ASP A 24 -11.394 10.617 2.085 1.00 0.00 C ATOM 345 C ASP A 24 -11.323 9.793 3.369 1.00 0.00 C ATOM 346 O ASP A 24 -12.241 9.769 4.165 1.00 0.00 O ATOM 347 CB ASP A 24 -12.008 9.802 0.947 1.00 0.00 C ATOM 348 CG ASP A 24 -11.182 8.534 0.723 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.163 7.698 1.611 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.583 8.420 -0.333 1.00 0.00 O ATOM 0 H ASP A 24 -9.652 10.353 0.875 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.987 11.507 2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -13.038 9.540 1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.036 10.396 0.034 1.00 0.00 H new ATOM 355 N MET A 25 -10.216 9.140 3.581 1.00 0.00 N ATOM 356 CA MET A 25 -10.030 8.334 4.815 1.00 0.00 C ATOM 357 C MET A 25 -8.646 8.646 5.379 1.00 0.00 C ATOM 358 O MET A 25 -7.795 7.788 5.464 1.00 0.00 O ATOM 359 CB MET A 25 -10.119 6.875 4.364 1.00 0.00 C ATOM 360 CG MET A 25 -11.575 6.408 4.426 1.00 0.00 C ATOM 361 SD MET A 25 -11.866 5.543 5.989 1.00 0.00 S ATOM 362 CE MET A 25 -13.594 6.032 6.203 1.00 0.00 C ATOM 0 H MET A 25 -9.422 9.131 2.941 1.00 0.00 H new ATOM 0 HA MET A 25 -10.769 8.545 5.588 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.737 6.774 3.348 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.497 6.248 5.003 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.246 7.263 4.341 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.792 5.747 3.587 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.983 5.600 7.125 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.661 7.119 6.255 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.181 5.673 5.358 1.00 0.00 H new ATOM 372 N SER A 26 -8.426 9.892 5.727 1.00 0.00 N ATOM 373 CA SER A 26 -7.100 10.338 6.262 1.00 0.00 C ATOM 374 C SER A 26 -6.368 9.207 6.987 1.00 0.00 C ATOM 375 O SER A 26 -6.454 9.062 8.191 1.00 0.00 O ATOM 376 CB SER A 26 -7.432 11.468 7.234 1.00 0.00 C ATOM 377 OG SER A 26 -8.601 11.128 7.967 1.00 0.00 O ATOM 0 H SER A 26 -9.124 10.633 5.661 1.00 0.00 H new ATOM 0 HA SER A 26 -6.434 10.655 5.459 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.597 11.635 7.915 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.589 12.398 6.688 1.00 0.00 H new ATOM 0 HG SER A 26 -8.464 10.271 8.422 1.00 0.00 H new ATOM 383 N GLN A 27 -5.638 8.413 6.254 1.00 0.00 N ATOM 384 CA GLN A 27 -4.883 7.293 6.876 1.00 0.00 C ATOM 385 C GLN A 27 -3.778 6.828 5.923 1.00 0.00 C ATOM 386 O GLN A 27 -3.757 7.189 4.758 1.00 0.00 O ATOM 387 CB GLN A 27 -5.918 6.185 7.107 1.00 0.00 C ATOM 388 CG GLN A 27 -6.152 5.405 5.810 1.00 0.00 C ATOM 389 CD GLN A 27 -7.634 5.047 5.689 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.411 5.315 6.585 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.062 4.448 4.612 1.00 0.00 N ATOM 0 H GLN A 27 -5.532 8.494 5.243 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.399 7.579 7.810 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.571 5.510 7.889 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.856 6.619 7.454 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.840 6.002 4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.547 4.499 5.804 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.410 4.223 3.860 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.048 4.205 4.522 1.00 0.00 H new ATOM 400 N ASN A 28 -2.867 6.028 6.401 1.00 0.00 N ATOM 401 CA ASN A 28 -1.772 5.541 5.517 1.00 0.00 C ATOM 402 C ASN A 28 -2.260 4.343 4.700 1.00 0.00 C ATOM 403 O ASN A 28 -2.156 3.207 5.118 1.00 0.00 O ATOM 404 CB ASN A 28 -0.645 5.128 6.464 1.00 0.00 C ATOM 405 CG ASN A 28 -1.182 4.135 7.497 1.00 0.00 C ATOM 406 OD1 ASN A 28 -1.587 4.573 8.656 1.00 0.00 O flip ATOM 407 ND2 ASN A 28 -1.233 2.947 7.245 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.833 5.691 7.363 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.441 6.299 4.808 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.171 4.676 5.900 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.238 6.006 6.966 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.916 2.604 6.338 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.593 2.293 7.940 1.00 0.00 H new ATOM 414 N TYR A 29 -2.797 4.593 3.539 1.00 0.00 N ATOM 415 CA TYR A 29 -3.300 3.476 2.690 1.00 0.00 C ATOM 416 C TYR A 29 -2.138 2.802 1.957 1.00 0.00 C ATOM 417 O TYR A 29 -1.302 3.453 1.365 1.00 0.00 O ATOM 418 CB TYR A 29 -4.249 4.145 1.699 1.00 0.00 C ATOM 419 CG TYR A 29 -4.796 3.115 0.743 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.954 2.519 -0.203 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.146 2.759 0.803 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.464 1.564 -1.090 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.658 1.804 -0.084 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.817 1.207 -1.031 1.00 0.00 C ATOM 425 OH TYR A 29 -6.320 0.265 -1.906 1.00 0.00 O ATOM 0 H TYR A 29 -2.910 5.525 3.140 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.795 2.698 3.272 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.066 4.629 2.234 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.723 4.924 1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.911 2.796 -0.248 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.794 3.220 1.533 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.815 1.103 -1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.701 1.528 -0.038 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.495 0.685 -2.774 1.00 0.00 H new ATOM 435 N CYS A 30 -2.077 1.498 1.995 1.00 0.00 N ATOM 436 CA CYS A 30 -0.968 0.784 1.300 1.00 0.00 C ATOM 437 C CYS A 30 -1.529 -0.173 0.245 1.00 0.00 C ATOM 438 O CYS A 30 -2.172 -1.154 0.563 1.00 0.00 O ATOM 439 CB CYS A 30 -0.248 -0.002 2.397 1.00 0.00 C ATOM 440 SG CYS A 30 1.069 1.019 3.106 1.00 0.00 S ATOM 0 H CYS A 30 -2.746 0.897 2.477 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.300 1.473 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.955 -0.294 3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.171 -0.921 1.986 1.00 0.00 H new ATOM 0 HG CYS A 30 2.155 0.312 3.216 1.00 0.00 H new ATOM 445 N ARG A 31 -1.283 0.097 -1.008 1.00 0.00 N ATOM 446 CA ARG A 31 -1.796 -0.810 -2.077 1.00 0.00 C ATOM 447 C ARG A 31 -0.854 -2.006 -2.226 1.00 0.00 C ATOM 448 O ARG A 31 0.301 -1.858 -2.573 1.00 0.00 O ATOM 449 CB ARG A 31 -1.811 0.037 -3.355 1.00 0.00 C ATOM 450 CG ARG A 31 -1.991 -0.866 -4.581 1.00 0.00 C ATOM 451 CD ARG A 31 -3.470 -1.227 -4.744 1.00 0.00 C ATOM 452 NE ARG A 31 -3.787 -2.094 -3.576 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.958 -2.020 -3.005 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.989 -1.596 -3.685 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.099 -2.369 -1.756 1.00 0.00 N ATOM 0 H ARG A 31 -0.751 0.903 -1.338 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.787 -1.205 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.620 0.766 -3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.880 0.598 -3.440 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.630 -0.358 -5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.396 -1.772 -4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.095 -0.334 -4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.647 -1.750 -5.684 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.088 -2.747 -3.222 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.879 -1.323 -4.662 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.905 -1.538 -3.240 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.294 -2.700 -1.225 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.015 -2.311 -1.310 1.00 0.00 H new ATOM 469 N CYS A 32 -1.335 -3.188 -1.962 1.00 0.00 N ATOM 470 CA CYS A 32 -0.456 -4.391 -2.087 1.00 0.00 C ATOM 471 C CYS A 32 -0.327 -4.798 -3.554 1.00 0.00 C ATOM 472 O CYS A 32 -0.979 -4.250 -4.421 1.00 0.00 O ATOM 473 CB CYS A 32 -1.151 -5.496 -1.285 1.00 0.00 C ATOM 474 SG CYS A 32 -0.989 -5.148 0.484 1.00 0.00 S ATOM 0 H CYS A 32 -2.293 -3.376 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 32 0.551 -4.199 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.204 -5.553 -1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.707 -6.464 -1.519 1.00 0.00 H new ATOM 0 HG CYS A 32 0.270 -5.126 0.809 1.00 0.00 H new ATOM 479 N GLU A 33 0.511 -5.755 -3.840 1.00 0.00 N ATOM 480 CA GLU A 33 0.681 -6.193 -5.253 1.00 0.00 C ATOM 481 C GLU A 33 -0.466 -7.119 -5.652 1.00 0.00 C ATOM 482 O GLU A 33 -0.583 -8.228 -5.169 1.00 0.00 O ATOM 483 CB GLU A 33 2.016 -6.937 -5.279 1.00 0.00 C ATOM 484 CG GLU A 33 2.097 -7.809 -6.534 1.00 0.00 C ATOM 485 CD GLU A 33 3.459 -8.503 -6.588 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.419 -7.918 -6.115 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.519 -9.608 -7.100 1.00 0.00 O ATOM 0 H GLU A 33 1.084 -6.252 -3.158 1.00 0.00 H new ATOM 0 HA GLU A 33 0.672 -5.358 -5.954 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.841 -6.224 -5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.116 -7.556 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.299 -8.552 -6.526 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.954 -7.197 -7.424 1.00 0.00 H new ATOM 494 N VAL A 34 -1.314 -6.668 -6.530 1.00 0.00 N ATOM 495 CA VAL A 34 -2.458 -7.517 -6.965 1.00 0.00 C ATOM 496 C VAL A 34 -1.952 -8.912 -7.343 1.00 0.00 C ATOM 497 O VAL A 34 -1.374 -9.111 -8.393 1.00 0.00 O ATOM 498 CB VAL A 34 -3.047 -6.803 -8.183 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.321 -7.521 -8.630 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.390 -5.357 -7.813 1.00 0.00 C ATOM 0 H VAL A 34 -1.266 -5.747 -6.967 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.203 -7.648 -6.180 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.317 -6.812 -8.993 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.740 -7.012 -9.498 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.084 -8.552 -8.893 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.048 -7.512 -7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.810 -4.849 -8.681 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.119 -5.352 -7.002 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.486 -4.839 -7.492 1.00 0.00 H new ATOM 510 N GLY A 35 -2.163 -9.878 -6.491 1.00 0.00 N ATOM 511 CA GLY A 35 -1.689 -11.258 -6.799 1.00 0.00 C ATOM 512 C GLY A 35 -1.162 -11.923 -5.524 1.00 0.00 C ATOM 513 O GLY A 35 -0.848 -13.096 -5.512 1.00 0.00 O ATOM 0 H GLY A 35 -2.642 -9.772 -5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.505 -11.848 -7.217 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.903 -11.222 -7.553 1.00 0.00 H new ATOM 517 N TYR A 36 -1.064 -11.185 -4.449 1.00 0.00 N ATOM 518 CA TYR A 36 -0.559 -11.786 -3.179 1.00 0.00 C ATOM 519 C TYR A 36 -1.676 -12.580 -2.502 1.00 0.00 C ATOM 520 O TYR A 36 -2.780 -12.658 -3.003 1.00 0.00 O ATOM 521 CB TYR A 36 -0.138 -10.596 -2.316 1.00 0.00 C ATOM 522 CG TYR A 36 1.355 -10.638 -2.103 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.212 -10.037 -3.033 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.882 -11.282 -0.979 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.598 -10.078 -2.837 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.268 -11.326 -0.783 1.00 0.00 C ATOM 527 CZ TYR A 36 4.126 -10.724 -1.712 1.00 0.00 C ATOM 528 OH TYR A 36 5.491 -10.766 -1.519 1.00 0.00 O ATOM 0 H TYR A 36 -1.311 -10.197 -4.395 1.00 0.00 H new ATOM 0 HA TYR A 36 0.269 -12.476 -3.342 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.422 -9.662 -2.801 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.655 -10.627 -1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.804 -9.542 -3.902 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.220 -11.745 -0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.259 -9.612 -3.553 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.675 -11.824 0.084 1.00 0.00 H new ATOM 0 HH TYR A 36 5.746 -11.649 -1.178 1.00 0.00 H new ATOM 538 N THR A 37 -1.408 -13.178 -1.371 1.00 0.00 N ATOM 539 CA THR A 37 -2.483 -13.968 -0.694 1.00 0.00 C ATOM 540 C THR A 37 -2.834 -13.353 0.665 1.00 0.00 C ATOM 541 O THR A 37 -3.345 -14.016 1.544 1.00 0.00 O ATOM 542 CB THR A 37 -1.930 -15.395 -0.526 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.416 -15.949 0.688 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.397 -15.387 -0.499 1.00 0.00 C ATOM 0 H THR A 37 -0.508 -13.156 -0.892 1.00 0.00 H new ATOM 0 HA THR A 37 -3.401 -13.971 -1.282 1.00 0.00 H new ATOM 0 HB THR A 37 -2.261 -15.996 -1.373 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.762 -16.588 1.041 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.030 -16.406 -0.379 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.019 -14.972 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.051 -14.777 0.335 1.00 0.00 H new ATOM 552 N GLY A 38 -2.578 -12.089 0.838 1.00 0.00 N ATOM 553 CA GLY A 38 -2.909 -11.439 2.137 1.00 0.00 C ATOM 554 C GLY A 38 -3.245 -9.965 1.902 1.00 0.00 C ATOM 555 O GLY A 38 -2.848 -9.378 0.916 1.00 0.00 O ATOM 0 H GLY A 38 -2.155 -11.478 0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.754 -11.945 2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.067 -11.526 2.824 1.00 0.00 H new ATOM 559 N VAL A 39 -3.968 -9.360 2.805 1.00 0.00 N ATOM 560 CA VAL A 39 -4.320 -7.919 2.636 1.00 0.00 C ATOM 561 C VAL A 39 -3.195 -7.042 3.191 1.00 0.00 C ATOM 562 O VAL A 39 -3.433 -6.040 3.836 1.00 0.00 O ATOM 563 CB VAL A 39 -5.600 -7.725 3.449 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.276 -7.814 4.941 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.194 -6.349 3.140 1.00 0.00 C ATOM 0 H VAL A 39 -4.330 -9.799 3.651 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.458 -7.644 1.590 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.319 -8.501 3.186 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.189 -7.676 5.520 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.850 -8.792 5.163 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.558 -7.037 5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.107 -6.209 3.719 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.474 -5.574 3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.425 -6.283 2.077 1.00 0.00 H new ATOM 575 N ARG A 40 -1.970 -7.421 2.949 1.00 0.00 N ATOM 576 CA ARG A 40 -0.821 -6.627 3.464 1.00 0.00 C ATOM 577 C ARG A 40 0.442 -6.959 2.668 1.00 0.00 C ATOM 578 O ARG A 40 1.542 -6.736 3.123 1.00 0.00 O ATOM 579 CB ARG A 40 -0.678 -7.069 4.920 1.00 0.00 C ATOM 580 CG ARG A 40 0.552 -6.392 5.550 1.00 0.00 C ATOM 581 CD ARG A 40 1.764 -7.348 5.657 1.00 0.00 C ATOM 582 NE ARG A 40 1.254 -8.737 5.470 1.00 0.00 N ATOM 583 CZ ARG A 40 1.087 -9.516 6.506 1.00 0.00 C ATOM 584 NH1 ARG A 40 0.961 -9.002 7.698 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.041 -10.810 6.347 1.00 0.00 N ATOM 0 H ARG A 40 -1.715 -8.251 2.414 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.974 -5.551 3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.576 -6.806 5.480 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.575 -8.153 4.973 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.830 -5.523 4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.293 -6.027 6.544 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.510 -7.108 4.900 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.250 -7.245 6.627 1.00 0.00 H new ATOM 0 HE ARG A 40 1.036 -9.079 4.534 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.993 -7.990 7.823 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.831 -9.612 8.505 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.135 -11.213 5.415 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.911 -11.419 7.155 1.00 0.00 H new ATOM 599 N CYS A 41 0.283 -7.487 1.476 1.00 0.00 N ATOM 600 CA CYS A 41 1.465 -7.850 0.629 1.00 0.00 C ATOM 601 C CYS A 41 2.643 -8.290 1.502 1.00 0.00 C ATOM 602 O CYS A 41 3.509 -7.506 1.837 1.00 0.00 O ATOM 603 CB CYS A 41 1.821 -6.590 -0.175 1.00 0.00 C ATOM 604 SG CYS A 41 1.973 -5.159 0.924 1.00 0.00 S ATOM 0 H CYS A 41 -0.623 -7.683 1.051 1.00 0.00 H new ATOM 0 HA CYS A 41 1.236 -8.686 -0.032 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.757 -6.746 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.053 -6.400 -0.925 1.00 0.00 H new ATOM 0 HG CYS A 41 2.175 -5.567 2.142 1.00 0.00 H new ATOM 609 N GLU A 42 2.674 -9.538 1.878 1.00 0.00 N ATOM 610 CA GLU A 42 3.790 -10.034 2.731 1.00 0.00 C ATOM 611 C GLU A 42 4.116 -11.484 2.373 1.00 0.00 C ATOM 612 O GLU A 42 5.267 -11.867 2.291 1.00 0.00 O ATOM 613 CB GLU A 42 3.271 -9.935 4.165 1.00 0.00 C ATOM 614 CG GLU A 42 4.242 -10.645 5.110 1.00 0.00 C ATOM 615 CD GLU A 42 4.049 -10.116 6.533 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.609 -8.986 6.669 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.346 -10.849 7.461 1.00 0.00 O ATOM 0 H GLU A 42 1.974 -10.237 1.631 1.00 0.00 H new ATOM 0 HA GLU A 42 4.705 -9.458 2.593 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.166 -8.889 4.453 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.282 -10.387 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.070 -11.721 5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.269 -10.479 4.785 1.00 0.00 H new ATOM 624 N HIS A 43 3.117 -12.296 2.151 1.00 0.00 N ATOM 625 CA HIS A 43 3.393 -13.713 1.791 1.00 0.00 C ATOM 626 C HIS A 43 2.814 -14.035 0.407 1.00 0.00 C ATOM 627 O HIS A 43 1.665 -13.758 0.104 1.00 0.00 O ATOM 628 CB HIS A 43 2.774 -14.549 2.926 1.00 0.00 C ATOM 629 CG HIS A 43 1.410 -15.076 2.571 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.247 -14.402 2.909 1.00 0.00 N ATOM 631 CD2 HIS A 43 1.007 -16.250 1.984 1.00 0.00 C ATOM 632 CE1 HIS A 43 -0.791 -15.173 2.534 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.383 -16.310 1.966 1.00 0.00 N ATOM 0 H HIS A 43 2.131 -12.041 2.203 1.00 0.00 H new ATOM 0 HA HIS A 43 4.457 -13.933 1.706 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.434 -15.384 3.160 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.702 -13.938 3.826 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.188 -13.489 3.360 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.668 -17.011 1.596 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.827 -14.904 2.675 1.00 0.00 H new ATOM 641 N PHE A 44 3.636 -14.591 -0.443 1.00 0.00 N ATOM 642 CA PHE A 44 3.206 -14.923 -1.831 1.00 0.00 C ATOM 643 C PHE A 44 2.555 -16.308 -1.872 1.00 0.00 C ATOM 644 O PHE A 44 3.092 -17.275 -1.368 1.00 0.00 O ATOM 645 CB PHE A 44 4.516 -14.902 -2.625 1.00 0.00 C ATOM 646 CG PHE A 44 4.259 -15.105 -4.102 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.384 -14.259 -4.794 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.918 -16.136 -4.784 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.168 -14.442 -6.164 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.700 -16.321 -6.155 1.00 0.00 C ATOM 651 CZ PHE A 44 3.826 -15.473 -6.845 1.00 0.00 C ATOM 0 H PHE A 44 4.604 -14.833 -0.229 1.00 0.00 H new ATOM 0 HA PHE A 44 2.463 -14.232 -2.230 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.025 -13.951 -2.468 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.181 -15.684 -2.257 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.875 -13.464 -4.269 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.595 -16.789 -4.252 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.493 -13.788 -6.696 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.206 -17.118 -6.680 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.659 -15.614 -7.903 1.00 0.00 H new ATOM 661 N PHE A 45 1.399 -16.410 -2.469 1.00 0.00 N ATOM 662 CA PHE A 45 0.705 -17.727 -2.545 1.00 0.00 C ATOM 663 C PHE A 45 1.100 -18.450 -3.839 1.00 0.00 C ATOM 664 O PHE A 45 1.253 -19.655 -3.870 1.00 0.00 O ATOM 665 CB PHE A 45 -0.793 -17.368 -2.512 1.00 0.00 C ATOM 666 CG PHE A 45 -1.545 -18.017 -3.656 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.541 -19.409 -3.798 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.245 -17.222 -4.572 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.236 -20.007 -4.856 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.940 -17.820 -5.629 1.00 0.00 C ATOM 671 CZ PHE A 45 -2.935 -19.212 -5.772 1.00 0.00 C ATOM 0 H PHE A 45 0.903 -15.635 -2.909 1.00 0.00 H new ATOM 0 HA PHE A 45 0.967 -18.406 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.224 -17.688 -1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.910 -16.286 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.002 -20.022 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.248 -16.148 -4.463 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.233 -21.081 -4.965 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.481 -17.207 -6.335 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.470 -19.673 -6.589 1.00 0.00 H new ATOM 681 N LEU A 46 1.257 -17.719 -4.905 1.00 0.00 N ATOM 682 CA LEU A 46 1.633 -18.354 -6.199 1.00 0.00 C ATOM 683 C LEU A 46 3.136 -18.643 -6.229 1.00 0.00 C ATOM 684 O LEU A 46 3.725 -18.719 -5.164 1.00 0.00 O ATOM 685 CB LEU A 46 1.262 -17.321 -7.262 1.00 0.00 C ATOM 686 CG LEU A 46 -0.258 -17.183 -7.332 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.631 -15.701 -7.404 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.776 -17.904 -8.577 1.00 0.00 C ATOM 689 OXT LEU A 46 3.671 -18.781 -7.317 1.00 0.00 O ATOM 0 H LEU A 46 1.141 -16.706 -4.937 1.00 0.00 H new ATOM 0 HA LEU A 46 1.126 -19.306 -6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.714 -16.359 -7.022 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.655 -17.625 -8.232 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.707 -17.626 -6.443 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.715 -15.601 -7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.260 -15.189 -6.516 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.184 -15.256 -8.293 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.860 -17.807 -8.629 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.329 -17.461 -9.467 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.508 -18.959 -8.524 1.00 0.00 H new