USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot -142:sc= 0.84 USER MOD Set 1.2: A 25 CYS SG : rot -117:sc= -0.554 USER MOD Set 1.3: A 44 CYS SG : rot -69:sc= -0.158 USER MOD Set 1.4: A 47 CYS SG : rot 79:sc= 0.91 USER MOD Set 2.1: A 5 CYS SG : rot 168:sc= -0.0539 USER MOD Set 2.2: A 8 CYS SG : rot 65:sc= -0.604 USER MOD Set 2.3: A 30 CYS SG : rot -41:sc= 0.969 USER MOD Set 2.4: A 33 CYS SG : rot 83:sc= 0.33 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0564 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= -0.154 (180deg=-1.03) USER MOD Single : A 19 THR OG1 : rot 51:sc= 0.93 USER MOD Single : A 20 ASN : amide:sc= -1.75 X(o=-1.8,f=-1.8) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.405 F(o=-1.1,f=-0.4) USER MOD Single : A 36 GLN :FLIP amide:sc= -2.1! C(o=-5.5!,f=-2.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0321 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 70:sc= -0.328 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -166:sc= -0.059 (180deg=-0.544) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 9.964 9.699 9.519 1.00 0.00 N ATOM 13 CA ASP A 2 11.321 9.452 9.045 1.00 0.00 C ATOM 14 C ASP A 2 11.307 8.631 7.759 1.00 0.00 C ATOM 15 O ASP A 2 12.357 8.320 7.198 1.00 0.00 O ATOM 16 CB ASP A 2 12.136 8.729 10.118 1.00 0.00 C ATOM 17 CG ASP A 2 12.771 9.687 11.106 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.797 9.317 11.716 1.00 0.00 O ATOM 19 OD2 ASP A 2 12.244 10.807 11.270 1.00 0.00 O ATOM 0 HA ASP A 2 11.786 10.415 8.835 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.490 8.034 10.654 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.915 8.135 9.640 1.00 0.00 H new ATOM 24 N ARG A 3 10.110 8.283 7.298 1.00 0.00 N ATOM 25 CA ARG A 3 9.958 7.496 6.080 1.00 0.00 C ATOM 26 C ARG A 3 10.133 6.008 6.369 1.00 0.00 C ATOM 27 O ARG A 3 11.111 5.392 5.944 1.00 0.00 O ATOM 28 CB ARG A 3 10.975 7.945 5.029 1.00 0.00 C ATOM 29 CG ARG A 3 11.226 9.444 5.025 1.00 0.00 C ATOM 30 CD ARG A 3 10.833 10.071 3.697 1.00 0.00 C ATOM 31 NE ARG A 3 10.422 11.464 3.849 1.00 0.00 N ATOM 32 CZ ARG A 3 10.462 12.355 2.864 1.00 0.00 C ATOM 33 NH1 ARG A 3 10.893 11.999 1.662 1.00 0.00 N ATOM 34 NH2 ARG A 3 10.070 13.603 3.082 1.00 0.00 N ATOM 0 H ARG A 3 9.231 8.534 7.750 1.00 0.00 H new ATOM 0 HA ARG A 3 8.951 7.658 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.918 7.428 5.204 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.624 7.641 4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.660 9.911 5.831 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.280 9.638 5.222 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.675 10.015 3.007 1.00 0.00 H new ATOM 0 HD3 ARG A 3 10.018 9.499 3.253 1.00 0.00 H new ATOM 0 HE ARG A 3 10.086 11.770 4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.195 11.040 1.492 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.923 12.684 0.907 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.738 13.879 4.006 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.101 14.287 2.326 1.00 0.00 H new ATOM 48 N THR A 4 9.179 5.436 7.097 1.00 0.00 N ATOM 49 CA THR A 4 9.226 4.022 7.445 1.00 0.00 C ATOM 50 C THR A 4 7.971 3.297 6.975 1.00 0.00 C ATOM 51 O THR A 4 6.862 3.819 7.086 1.00 0.00 O ATOM 52 CB THR A 4 9.383 3.822 8.965 1.00 0.00 C ATOM 53 OG1 THR A 4 9.550 5.089 9.610 1.00 0.00 O ATOM 54 CG2 THR A 4 10.574 2.928 9.274 1.00 0.00 C ATOM 0 H THR A 4 8.364 5.932 7.457 1.00 0.00 H new ATOM 0 HA THR A 4 10.095 3.601 6.939 1.00 0.00 H new ATOM 0 HB THR A 4 8.481 3.339 9.341 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.647 4.954 10.576 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.664 2.802 10.353 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.429 1.954 8.806 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.483 3.386 8.885 1.00 0.00 H new ATOM 62 N CYS A 5 8.152 2.090 6.450 1.00 0.00 N ATOM 63 CA CYS A 5 7.034 1.292 5.962 1.00 0.00 C ATOM 64 C CYS A 5 5.907 1.248 6.991 1.00 0.00 C ATOM 65 O CYS A 5 6.145 1.368 8.192 1.00 0.00 O ATOM 66 CB CYS A 5 7.498 -0.130 5.637 1.00 0.00 C ATOM 67 SG CYS A 5 6.278 -1.115 4.708 1.00 0.00 S ATOM 0 H CYS A 5 9.063 1.643 6.352 1.00 0.00 H new ATOM 0 HA CYS A 5 6.655 1.760 5.053 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.421 -0.077 5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.733 -0.646 6.568 1.00 0.00 H new ATOM 0 HG CYS A 5 6.844 -2.196 4.260 1.00 0.00 H new ATOM 72 N ALA A 6 4.681 1.075 6.510 1.00 0.00 N ATOM 73 CA ALA A 6 3.519 1.013 7.387 1.00 0.00 C ATOM 74 C ALA A 6 3.139 -0.431 7.694 1.00 0.00 C ATOM 75 O ALA A 6 2.147 -0.691 8.376 1.00 0.00 O ATOM 76 CB ALA A 6 2.343 1.747 6.759 1.00 0.00 C ATOM 0 H ALA A 6 4.467 0.975 5.518 1.00 0.00 H new ATOM 0 HA ALA A 6 3.778 1.501 8.326 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.482 1.692 7.425 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.610 2.791 6.597 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.093 1.284 5.804 1.00 0.00 H new ATOM 82 N ARG A 7 3.934 -1.367 7.188 1.00 0.00 N ATOM 83 CA ARG A 7 3.680 -2.787 7.407 1.00 0.00 C ATOM 84 C ARG A 7 4.890 -3.464 8.043 1.00 0.00 C ATOM 85 O ARG A 7 4.749 -4.309 8.927 1.00 0.00 O ATOM 86 CB ARG A 7 3.334 -3.474 6.085 1.00 0.00 C ATOM 87 CG ARG A 7 2.479 -2.623 5.161 1.00 0.00 C ATOM 88 CD ARG A 7 1.185 -2.194 5.836 1.00 0.00 C ATOM 89 NE ARG A 7 0.665 -3.227 6.728 1.00 0.00 N ATOM 90 CZ ARG A 7 -0.137 -2.974 7.756 1.00 0.00 C ATOM 91 NH1 ARG A 7 -0.509 -1.729 8.019 1.00 0.00 N ATOM 92 NH2 ARG A 7 -0.568 -3.967 8.523 1.00 0.00 N ATOM 0 H ARG A 7 4.760 -1.169 6.623 1.00 0.00 H new ATOM 0 HA ARG A 7 2.834 -2.879 8.089 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.258 -3.738 5.570 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.809 -4.406 6.296 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.040 -1.740 4.854 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.249 -3.185 4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.358 -1.279 6.403 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.439 -1.962 5.076 1.00 0.00 H new ATOM 0 HE ARG A 7 0.932 -4.195 6.552 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.179 -0.963 7.431 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.125 -1.537 8.809 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.283 -4.926 8.323 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.184 -3.771 9.312 1.00 0.00 H new ATOM 106 N CYS A 8 6.080 -3.086 7.587 1.00 0.00 N ATOM 107 CA CYS A 8 7.316 -3.657 8.111 1.00 0.00 C ATOM 108 C CYS A 8 7.973 -2.708 9.109 1.00 0.00 C ATOM 109 O CYS A 8 8.750 -3.133 9.963 1.00 0.00 O ATOM 110 CB CYS A 8 8.285 -3.963 6.967 1.00 0.00 C ATOM 111 SG CYS A 8 7.521 -4.823 5.555 1.00 0.00 S ATOM 0 H CYS A 8 6.215 -2.387 6.856 1.00 0.00 H new ATOM 0 HA CYS A 8 7.069 -4.585 8.627 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.722 -3.028 6.616 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.103 -4.573 7.351 1.00 0.00 H new ATOM 0 HG CYS A 8 6.647 -4.042 4.993 1.00 0.00 H new ATOM 116 N GLN A 9 7.655 -1.423 8.993 1.00 0.00 N ATOM 117 CA GLN A 9 8.215 -0.414 9.884 1.00 0.00 C ATOM 118 C GLN A 9 9.708 -0.233 9.633 1.00 0.00 C ATOM 119 O GLN A 9 10.464 0.106 10.543 1.00 0.00 O ATOM 120 CB GLN A 9 7.975 -0.804 11.344 1.00 0.00 C ATOM 121 CG GLN A 9 6.904 0.029 12.028 1.00 0.00 C ATOM 122 CD GLN A 9 6.043 -0.787 12.972 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.350 -0.915 14.157 1.00 0.00 O ATOM 124 NE2 GLN A 9 4.957 -1.345 12.450 1.00 0.00 N ATOM 0 H GLN A 9 7.013 -1.056 8.291 1.00 0.00 H new ATOM 0 HA GLN A 9 7.714 0.532 9.680 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.690 -1.855 11.388 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.909 -0.704 11.896 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.378 0.838 12.583 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.270 0.490 11.271 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.740 -1.213 11.462 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.339 -1.906 13.037 1.00 0.00 H new ATOM 133 N GLU A 10 10.126 -0.463 8.392 1.00 0.00 N ATOM 134 CA GLU A 10 11.530 -0.325 8.021 1.00 0.00 C ATOM 135 C GLU A 10 11.781 1.005 7.318 1.00 0.00 C ATOM 136 O GLU A 10 10.887 1.557 6.677 1.00 0.00 O ATOM 137 CB GLU A 10 11.956 -1.482 7.116 1.00 0.00 C ATOM 138 CG GLU A 10 12.530 -2.669 7.871 1.00 0.00 C ATOM 139 CD GLU A 10 13.429 -3.532 7.008 1.00 0.00 C ATOM 140 OE1 GLU A 10 14.625 -3.197 6.878 1.00 0.00 O ATOM 141 OE2 GLU A 10 12.938 -4.541 6.461 1.00 0.00 O ATOM 0 H GLU A 10 9.513 -0.745 7.627 1.00 0.00 H new ATOM 0 HA GLU A 10 12.124 -0.349 8.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.095 -1.814 6.536 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.699 -1.121 6.405 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.095 -2.309 8.731 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.713 -3.277 8.259 1.00 0.00 H new ATOM 148 N SER A 11 13.002 1.514 7.445 1.00 0.00 N ATOM 149 CA SER A 11 13.369 2.782 6.826 1.00 0.00 C ATOM 150 C SER A 11 13.119 2.745 5.322 1.00 0.00 C ATOM 151 O SER A 11 13.262 1.702 4.682 1.00 0.00 O ATOM 152 CB SER A 11 14.840 3.101 7.102 1.00 0.00 C ATOM 153 OG SER A 11 15.614 1.916 7.169 1.00 0.00 O ATOM 0 H SER A 11 13.754 1.068 7.971 1.00 0.00 H new ATOM 0 HA SER A 11 12.747 3.564 7.261 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.229 3.749 6.316 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.927 3.650 8.040 1.00 0.00 H new ATOM 0 HG SER A 11 16.550 2.146 7.344 1.00 0.00 H new ATOM 159 N LEU A 12 12.743 3.890 4.762 1.00 0.00 N ATOM 160 CA LEU A 12 12.472 3.990 3.333 1.00 0.00 C ATOM 161 C LEU A 12 13.623 4.679 2.607 1.00 0.00 C ATOM 162 O LEU A 12 13.430 5.294 1.559 1.00 0.00 O ATOM 163 CB LEU A 12 11.171 4.759 3.093 1.00 0.00 C ATOM 164 CG LEU A 12 9.877 3.976 3.323 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.269 3.550 1.996 1.00 0.00 C ATOM 166 CD2 LEU A 12 10.136 2.765 4.206 1.00 0.00 C ATOM 0 H LEU A 12 12.619 4.762 5.277 1.00 0.00 H new ATOM 0 HA LEU A 12 12.369 2.980 2.937 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.164 5.633 3.744 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.173 5.126 2.066 1.00 0.00 H new ATOM 0 HG LEU A 12 9.167 4.627 3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.349 2.994 2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.046 4.433 1.398 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.975 2.917 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.204 2.220 4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.863 2.112 3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.526 3.094 5.169 1.00 0.00 H new ATOM 178 N GLY A 13 14.822 4.570 3.172 1.00 0.00 N ATOM 179 CA GLY A 13 15.987 5.185 2.564 1.00 0.00 C ATOM 180 C GLY A 13 15.928 5.169 1.049 1.00 0.00 C ATOM 181 O GLY A 13 15.412 6.101 0.432 1.00 0.00 O ATOM 0 H GLY A 13 15.007 4.067 4.040 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.072 6.215 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.884 4.662 2.895 1.00 0.00 H new ATOM 185 N ARG A 14 16.458 4.109 0.448 1.00 0.00 N ATOM 186 CA ARG A 14 16.465 3.977 -1.003 1.00 0.00 C ATOM 187 C ARG A 14 15.142 3.406 -1.505 1.00 0.00 C ATOM 188 O ARG A 14 15.059 2.888 -2.618 1.00 0.00 O ATOM 189 CB ARG A 14 17.622 3.081 -1.450 1.00 0.00 C ATOM 190 CG ARG A 14 18.627 3.786 -2.346 1.00 0.00 C ATOM 191 CD ARG A 14 20.039 3.680 -1.791 1.00 0.00 C ATOM 192 NE ARG A 14 20.831 4.874 -2.076 1.00 0.00 N ATOM 193 CZ ARG A 14 20.530 6.082 -1.616 1.00 0.00 C ATOM 194 NH1 ARG A 14 19.461 6.257 -0.851 1.00 0.00 N ATOM 195 NH2 ARG A 14 21.299 7.119 -1.920 1.00 0.00 N ATOM 0 H ARG A 14 16.888 3.329 0.944 1.00 0.00 H new ATOM 0 HA ARG A 14 16.597 4.971 -1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.138 2.701 -0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.218 2.218 -1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.594 3.351 -3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.352 4.836 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.994 3.524 -0.713 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.532 2.807 -2.219 1.00 0.00 H new ATOM 0 HE ARG A 14 21.661 4.774 -2.661 1.00 0.00 H new ATOM 0 HH11 ARG A 14 18.867 5.462 -0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 14 19.232 7.187 -0.499 1.00 0.00 H new ATOM 0 HH21 ARG A 14 22.122 6.988 -2.508 1.00 0.00 H new ATOM 0 HH22 ARG A 14 21.067 8.047 -1.566 1.00 0.00 H new ATOM 209 N LEU A 15 14.110 3.503 -0.674 1.00 0.00 N ATOM 210 CA LEU A 15 12.790 2.995 -1.031 1.00 0.00 C ATOM 211 C LEU A 15 12.098 3.926 -2.022 1.00 0.00 C ATOM 212 O LEU A 15 11.406 3.474 -2.934 1.00 0.00 O ATOM 213 CB LEU A 15 11.927 2.833 0.222 1.00 0.00 C ATOM 214 CG LEU A 15 11.835 1.419 0.795 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.121 0.494 -0.178 1.00 0.00 C ATOM 216 CD2 LEU A 15 13.221 0.885 1.122 1.00 0.00 C ATOM 0 H LEU A 15 14.162 3.929 0.251 1.00 0.00 H new ATOM 0 HA LEU A 15 12.919 2.021 -1.504 1.00 0.00 H new ATOM 0 HB2 LEU A 15 12.319 3.493 0.996 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.919 3.176 -0.009 1.00 0.00 H new ATOM 0 HG LEU A 15 11.256 1.459 1.718 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.065 -0.508 0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.113 0.867 -0.362 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.672 0.459 -1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.136 -0.123 1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.825 0.860 0.215 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.697 1.534 1.857 1.00 0.00 H new ATOM 228 N SER A 16 12.292 5.228 -1.837 1.00 0.00 N ATOM 229 CA SER A 16 11.685 6.223 -2.713 1.00 0.00 C ATOM 230 C SER A 16 10.248 6.512 -2.294 1.00 0.00 C ATOM 231 O SER A 16 9.288 6.057 -2.919 1.00 0.00 O ATOM 232 CB SER A 16 11.719 5.743 -4.165 1.00 0.00 C ATOM 233 OG SER A 16 11.983 6.816 -5.052 1.00 0.00 O ATOM 0 H SER A 16 12.865 5.618 -1.089 1.00 0.00 H new ATOM 0 HA SER A 16 12.261 7.145 -2.629 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.485 4.976 -4.280 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.765 5.282 -4.421 1.00 0.00 H new ATOM 0 HG SER A 16 12.001 6.482 -5.973 1.00 0.00 H new ATOM 239 N PRO A 17 10.092 7.287 -1.211 1.00 0.00 N ATOM 240 CA PRO A 17 8.775 7.655 -0.683 1.00 0.00 C ATOM 241 C PRO A 17 8.032 8.620 -1.600 1.00 0.00 C ATOM 242 O PRO A 17 6.917 9.046 -1.299 1.00 0.00 O ATOM 243 CB PRO A 17 9.104 8.330 0.651 1.00 0.00 C ATOM 244 CG PRO A 17 10.491 8.845 0.483 1.00 0.00 C ATOM 245 CD PRO A 17 11.191 7.864 -0.418 1.00 0.00 C ATOM 0 HA PRO A 17 8.118 6.791 -0.588 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.405 9.138 0.869 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.042 7.623 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.486 9.843 0.045 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.998 8.922 1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 17 11.929 8.356 -1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 17 11.719 7.100 0.153 1.00 0.00 H new ATOM 253 N LYS A 18 8.657 8.963 -2.722 1.00 0.00 N ATOM 254 CA LYS A 18 8.055 9.878 -3.685 1.00 0.00 C ATOM 255 C LYS A 18 6.809 9.262 -4.314 1.00 0.00 C ATOM 256 O LYS A 18 5.855 9.967 -4.644 1.00 0.00 O ATOM 257 CB LYS A 18 9.065 10.237 -4.778 1.00 0.00 C ATOM 258 CG LYS A 18 9.363 11.724 -4.864 1.00 0.00 C ATOM 259 CD LYS A 18 10.814 11.981 -5.232 1.00 0.00 C ATOM 260 CE LYS A 18 10.942 12.541 -6.640 1.00 0.00 C ATOM 261 NZ LYS A 18 10.088 11.801 -7.610 1.00 0.00 N ATOM 0 H LYS A 18 9.581 8.621 -2.987 1.00 0.00 H new ATOM 0 HA LYS A 18 7.764 10.785 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.995 9.698 -4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.684 9.895 -5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.711 12.184 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.140 12.197 -3.907 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.252 12.680 -4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.380 11.052 -5.156 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.662 13.594 -6.639 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.983 12.489 -6.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.547 11.796 -8.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.959 10.822 -7.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.161 12.267 -7.683 1.00 0.00 H new ATOM 275 N THR A 19 6.822 7.942 -4.474 1.00 0.00 N ATOM 276 CA THR A 19 5.693 7.233 -5.061 1.00 0.00 C ATOM 277 C THR A 19 5.348 5.984 -4.256 1.00 0.00 C ATOM 278 O THR A 19 4.426 5.247 -4.601 1.00 0.00 O ATOM 279 CB THR A 19 5.982 6.826 -6.519 1.00 0.00 C ATOM 280 OG1 THR A 19 5.784 5.418 -6.683 1.00 0.00 O ATOM 281 CG2 THR A 19 7.405 7.192 -6.911 1.00 0.00 C ATOM 0 H THR A 19 7.603 7.343 -4.205 1.00 0.00 H new ATOM 0 HA THR A 19 4.846 7.919 -5.043 1.00 0.00 H new ATOM 0 HB THR A 19 5.293 7.367 -7.167 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.904 5.168 -6.332 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.586 6.895 -7.944 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.544 8.269 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 19 8.107 6.675 -6.257 1.00 0.00 H new ATOM 289 N ASN A 20 6.096 5.755 -3.182 1.00 0.00 N ATOM 290 CA ASN A 20 5.869 4.596 -2.327 1.00 0.00 C ATOM 291 C ASN A 20 4.824 4.902 -1.260 1.00 0.00 C ATOM 292 O ASN A 20 5.004 4.578 -0.085 1.00 0.00 O ATOM 293 CB ASN A 20 7.177 4.160 -1.664 1.00 0.00 C ATOM 294 CG ASN A 20 8.011 3.267 -2.563 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.679 3.058 -3.729 1.00 0.00 O ATOM 296 ND2 ASN A 20 9.101 2.736 -2.021 1.00 0.00 N ATOM 0 H ASN A 20 6.864 6.356 -2.883 1.00 0.00 H new ATOM 0 HA ASN A 20 5.497 3.784 -2.952 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.757 5.043 -1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.953 3.631 -0.738 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.702 2.127 -2.576 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.337 2.937 -1.049 1.00 0.00 H new ATOM 303 N THR A 21 3.727 5.530 -1.676 1.00 0.00 N ATOM 304 CA THR A 21 2.652 5.882 -0.756 1.00 0.00 C ATOM 305 C THR A 21 1.315 5.333 -1.239 1.00 0.00 C ATOM 306 O THR A 21 0.720 5.857 -2.181 1.00 0.00 O ATOM 307 CB THR A 21 2.536 7.408 -0.585 1.00 0.00 C ATOM 308 OG1 THR A 21 3.790 7.949 -0.155 1.00 0.00 O ATOM 309 CG2 THR A 21 1.454 7.759 0.424 1.00 0.00 C ATOM 0 H THR A 21 3.560 5.805 -2.644 1.00 0.00 H new ATOM 0 HA THR A 21 2.900 5.434 0.206 1.00 0.00 H new ATOM 0 HB THR A 21 2.265 7.840 -1.549 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.709 8.920 -0.050 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.391 8.842 0.528 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.495 7.371 0.079 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.699 7.316 1.389 1.00 0.00 H new ATOM 317 N CYS A 22 0.845 4.275 -0.587 1.00 0.00 N ATOM 318 CA CYS A 22 -0.424 3.654 -0.949 1.00 0.00 C ATOM 319 C CYS A 22 -1.516 4.707 -1.117 1.00 0.00 C ATOM 320 O CYS A 22 -1.733 5.538 -0.235 1.00 0.00 O ATOM 321 CB CYS A 22 -0.840 2.638 0.116 1.00 0.00 C ATOM 322 SG CYS A 22 -2.309 1.655 -0.328 1.00 0.00 S ATOM 0 H CYS A 22 1.324 3.829 0.195 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.290 3.139 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.006 1.961 0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.038 3.166 1.049 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.046 1.475 0.728 1.00 0.00 H new ATOM 327 N ARG A 23 -2.201 4.664 -2.255 1.00 0.00 N ATOM 328 CA ARG A 23 -3.269 5.614 -2.540 1.00 0.00 C ATOM 329 C ARG A 23 -4.549 5.229 -1.804 1.00 0.00 C ATOM 330 O ARG A 23 -5.589 5.863 -1.974 1.00 0.00 O ATOM 331 CB ARG A 23 -3.535 5.680 -4.045 1.00 0.00 C ATOM 332 CG ARG A 23 -2.408 5.103 -4.888 1.00 0.00 C ATOM 333 CD ARG A 23 -2.364 5.739 -6.269 1.00 0.00 C ATOM 334 NE ARG A 23 -1.694 7.036 -6.253 1.00 0.00 N ATOM 335 CZ ARG A 23 -0.397 7.191 -6.013 1.00 0.00 C ATOM 336 NH1 ARG A 23 0.367 6.134 -5.772 1.00 0.00 N ATOM 337 NH2 ARG A 23 0.140 8.404 -6.016 1.00 0.00 N ATOM 0 H ARG A 23 -2.035 3.981 -2.995 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.950 6.596 -2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.456 5.141 -4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.697 6.719 -4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.456 5.262 -4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.541 4.026 -4.986 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.847 5.072 -6.959 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.380 5.860 -6.645 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.253 7.869 -6.436 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.041 5.199 -5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.363 6.256 -5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.443 9.220 -6.203 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.136 8.521 -5.831 1.00 0.00 H new ATOM 351 N GLY A 24 -4.463 4.185 -0.984 1.00 0.00 N ATOM 352 CA GLY A 24 -5.621 3.734 -0.235 1.00 0.00 C ATOM 353 C GLY A 24 -5.609 4.222 1.201 1.00 0.00 C ATOM 354 O GLY A 24 -6.599 4.768 1.687 1.00 0.00 O ATOM 0 H GLY A 24 -3.613 3.644 -0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.528 4.085 -0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.655 2.645 -0.245 1.00 0.00 H new ATOM 358 N CYS A 25 -4.486 4.021 1.882 1.00 0.00 N ATOM 359 CA CYS A 25 -4.349 4.442 3.271 1.00 0.00 C ATOM 360 C CYS A 25 -3.479 5.691 3.378 1.00 0.00 C ATOM 361 O CYS A 25 -3.521 6.406 4.378 1.00 0.00 O ATOM 362 CB CYS A 25 -3.745 3.314 4.110 1.00 0.00 C ATOM 363 SG CYS A 25 -2.355 2.452 3.306 1.00 0.00 S ATOM 0 H CYS A 25 -3.658 3.569 1.495 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.342 4.679 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.403 3.725 5.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.525 2.588 4.339 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.670 1.206 3.114 1.00 0.00 H new ATOM 368 N ASN A 26 -2.693 5.949 2.338 1.00 0.00 N ATOM 369 CA ASN A 26 -1.813 7.112 2.314 1.00 0.00 C ATOM 370 C ASN A 26 -0.583 6.880 3.187 1.00 0.00 C ATOM 371 O ASN A 26 0.051 7.830 3.648 1.00 0.00 O ATOM 372 CB ASN A 26 -2.564 8.356 2.791 1.00 0.00 C ATOM 373 CG ASN A 26 -2.248 9.579 1.953 1.00 0.00 C ATOM 374 OD1 ASN A 26 -1.597 10.514 2.419 1.00 0.00 O ATOM 375 ND2 ASN A 26 -2.709 9.578 0.707 1.00 0.00 N ATOM 0 H ASN A 26 -2.647 5.368 1.501 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.484 7.267 1.287 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.636 8.164 2.759 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.307 8.556 3.831 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.527 10.374 0.095 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.244 8.781 0.362 1.00 0.00 H new ATOM 382 N HIS A 27 -0.251 5.613 3.408 1.00 0.00 N ATOM 383 CA HIS A 27 0.905 5.257 4.225 1.00 0.00 C ATOM 384 C HIS A 27 2.039 4.719 3.357 1.00 0.00 C ATOM 385 O HIS A 27 1.814 4.271 2.231 1.00 0.00 O ATOM 386 CB HIS A 27 0.513 4.217 5.274 1.00 0.00 C ATOM 387 CG HIS A 27 -0.493 4.715 6.266 1.00 0.00 C ATOM 388 ND1 HIS A 27 -1.596 4.125 6.781 1.00 0.00 N flip ATOM 389 CD2 HIS A 27 -0.425 5.967 6.842 1.00 0.00 C flip ATOM 390 CE1 HIS A 27 -2.168 5.020 7.652 1.00 0.00 C flip ATOM 391 NE2 HIS A 27 -1.441 6.123 7.671 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.765 4.815 3.034 1.00 0.00 H new ATOM 0 HA HIS A 27 1.254 6.158 4.730 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.110 3.339 4.770 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.408 3.896 5.807 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.340 6.704 6.646 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.066 4.850 8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.632 6.954 8.231 1.00 0.00 H new ATOM 399 N LEU A 28 3.256 4.767 3.886 1.00 0.00 N ATOM 400 CA LEU A 28 4.426 4.286 3.160 1.00 0.00 C ATOM 401 C LEU A 28 4.455 2.761 3.123 1.00 0.00 C ATOM 402 O LEU A 28 4.104 2.100 4.101 1.00 0.00 O ATOM 403 CB LEU A 28 5.707 4.816 3.806 1.00 0.00 C ATOM 404 CG LEU A 28 6.064 6.269 3.494 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.348 6.669 4.205 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.198 6.475 1.993 1.00 0.00 C ATOM 0 H LEU A 28 3.459 5.134 4.816 1.00 0.00 H new ATOM 0 HA LEU A 28 4.364 4.655 2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.616 4.709 4.887 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.537 4.183 3.492 1.00 0.00 H new ATOM 0 HG LEU A 28 5.258 6.906 3.858 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.586 7.707 3.971 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.216 6.561 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.163 6.026 3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.452 7.515 1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.984 5.827 1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.254 6.231 1.506 1.00 0.00 H new ATOM 418 N VAL A 29 4.877 2.209 1.991 1.00 0.00 N ATOM 419 CA VAL A 29 4.956 0.762 1.827 1.00 0.00 C ATOM 420 C VAL A 29 6.098 0.375 0.895 1.00 0.00 C ATOM 421 O VAL A 29 6.092 0.719 -0.287 1.00 0.00 O ATOM 422 CB VAL A 29 3.639 0.188 1.273 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.091 -0.885 2.202 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.619 1.298 1.068 1.00 0.00 C ATOM 0 H VAL A 29 5.170 2.742 1.172 1.00 0.00 H new ATOM 0 HA VAL A 29 5.140 0.341 2.816 1.00 0.00 H new ATOM 0 HB VAL A 29 3.842 -0.272 0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.160 -1.279 1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.817 -1.693 2.294 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.902 -0.453 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.694 0.875 0.676 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.418 1.788 2.021 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.013 2.028 0.360 1.00 0.00 H new ATOM 434 N CYS A 30 7.077 -0.342 1.435 1.00 0.00 N ATOM 435 CA CYS A 30 8.228 -0.777 0.653 1.00 0.00 C ATOM 436 C CYS A 30 7.785 -1.375 -0.680 1.00 0.00 C ATOM 437 O CYS A 30 6.591 -1.546 -0.928 1.00 0.00 O ATOM 438 CB CYS A 30 9.046 -1.804 1.438 1.00 0.00 C ATOM 439 SG CYS A 30 8.115 -3.298 1.904 1.00 0.00 S ATOM 0 H CYS A 30 7.096 -0.634 2.412 1.00 0.00 H new ATOM 0 HA CYS A 30 8.850 0.095 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.909 -2.098 0.841 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.430 -1.332 2.342 1.00 0.00 H new ATOM 0 HG CYS A 30 6.921 -2.962 2.292 1.00 0.00 H new ATOM 444 N ARG A 31 8.755 -1.689 -1.532 1.00 0.00 N ATOM 445 CA ARG A 31 8.466 -2.267 -2.839 1.00 0.00 C ATOM 446 C ARG A 31 8.174 -3.760 -2.722 1.00 0.00 C ATOM 447 O ARG A 31 8.116 -4.473 -3.724 1.00 0.00 O ATOM 448 CB ARG A 31 9.640 -2.040 -3.792 1.00 0.00 C ATOM 449 CG ARG A 31 10.248 -0.650 -3.689 1.00 0.00 C ATOM 450 CD ARG A 31 10.368 0.008 -5.055 1.00 0.00 C ATOM 451 NE ARG A 31 10.681 -0.958 -6.103 1.00 0.00 N ATOM 452 CZ ARG A 31 11.893 -1.465 -6.298 1.00 0.00 C ATOM 453 NH1 ARG A 31 12.900 -1.099 -5.518 1.00 0.00 N ATOM 454 NH2 ARG A 31 12.099 -2.339 -7.274 1.00 0.00 N ATOM 0 H ARG A 31 9.748 -1.553 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 31 7.581 -1.772 -3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.412 -2.781 -3.587 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.303 -2.205 -4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.632 -0.030 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.233 -0.716 -3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.433 0.514 -5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.145 0.772 -5.022 1.00 0.00 H new ATOM 0 HE ARG A 31 9.927 -1.261 -6.720 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.745 -0.427 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.830 -1.489 -5.669 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.326 -2.623 -7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.030 -2.727 -7.423 1.00 0.00 H new ATOM 468 N ASP A 32 7.990 -4.226 -1.491 1.00 0.00 N ATOM 469 CA ASP A 32 7.703 -5.635 -1.242 1.00 0.00 C ATOM 470 C ASP A 32 6.350 -5.801 -0.559 1.00 0.00 C ATOM 471 O ASP A 32 5.855 -6.918 -0.403 1.00 0.00 O ATOM 472 CB ASP A 32 8.804 -6.256 -0.380 1.00 0.00 C ATOM 473 CG ASP A 32 8.563 -7.727 -0.107 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.228 -8.462 -1.060 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.711 -8.145 1.061 1.00 0.00 O ATOM 0 H ASP A 32 8.034 -3.650 -0.651 1.00 0.00 H new ATOM 0 HA ASP A 32 7.670 -6.150 -2.202 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.765 -6.135 -0.880 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.867 -5.719 0.567 1.00 0.00 H new ATOM 480 N CYS A 33 5.756 -4.683 -0.153 1.00 0.00 N ATOM 481 CA CYS A 33 4.461 -4.705 0.515 1.00 0.00 C ATOM 482 C CYS A 33 3.365 -4.175 -0.407 1.00 0.00 C ATOM 483 O CYS A 33 2.219 -4.005 0.009 1.00 0.00 O ATOM 484 CB CYS A 33 4.511 -3.872 1.797 1.00 0.00 C ATOM 485 SG CYS A 33 5.386 -4.680 3.175 1.00 0.00 S ATOM 0 H CYS A 33 6.152 -3.751 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 33 4.229 -5.739 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.997 -2.920 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.492 -3.646 2.111 1.00 0.00 H new ATOM 0 HG CYS A 33 6.666 -4.493 3.045 1.00 0.00 H new ATOM 490 N ARG A 34 3.727 -3.915 -1.659 1.00 0.00 N ATOM 491 CA ARG A 34 2.776 -3.405 -2.639 1.00 0.00 C ATOM 492 C ARG A 34 2.177 -4.543 -3.460 1.00 0.00 C ATOM 493 O ARG A 34 2.879 -5.475 -3.850 1.00 0.00 O ATOM 494 CB ARG A 34 3.458 -2.396 -3.566 1.00 0.00 C ATOM 495 CG ARG A 34 4.635 -1.680 -2.925 1.00 0.00 C ATOM 496 CD ARG A 34 5.340 -0.768 -3.917 1.00 0.00 C ATOM 497 NE ARG A 34 6.105 -1.523 -4.906 1.00 0.00 N ATOM 498 CZ ARG A 34 6.762 -0.959 -5.913 1.00 0.00 C ATOM 499 NH1 ARG A 34 6.748 0.358 -6.065 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.436 -1.714 -6.772 1.00 0.00 N ATOM 0 H ARG A 34 4.672 -4.049 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 34 1.970 -2.906 -2.100 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.802 -2.913 -4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.724 -1.656 -3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.286 -1.094 -2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.342 -2.414 -2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.603 -0.147 -4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.007 -0.095 -3.379 1.00 0.00 H new ATOM 0 HE ARG A 34 6.136 -2.539 -4.818 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.231 0.942 -5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.254 0.787 -6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.449 -2.728 -6.659 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.940 -1.281 -7.545 1.00 0.00 H new ATOM 514 N ILE A 35 0.876 -4.459 -3.717 1.00 0.00 N ATOM 515 CA ILE A 35 0.183 -5.480 -4.492 1.00 0.00 C ATOM 516 C ILE A 35 -0.376 -4.903 -5.787 1.00 0.00 C ATOM 517 O ILE A 35 -1.444 -4.293 -5.795 1.00 0.00 O ATOM 518 CB ILE A 35 -0.967 -6.114 -3.687 1.00 0.00 C ATOM 519 CG1 ILE A 35 -0.422 -7.167 -2.720 1.00 0.00 C ATOM 520 CG2 ILE A 35 -1.993 -6.730 -4.626 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.162 -6.581 -1.454 1.00 0.00 C ATOM 0 H ILE A 35 0.281 -3.694 -3.400 1.00 0.00 H new ATOM 0 HA ILE A 35 0.918 -6.249 -4.728 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.458 -5.333 -3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.225 -7.855 -2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.345 -7.752 -3.227 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.800 -7.174 -4.043 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.400 -5.957 -5.278 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.516 -7.501 -5.231 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.529 -7.385 -0.816 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.986 -5.915 -1.708 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.608 -6.020 -0.924 1.00 0.00 H new ATOM 533 N GLN A 36 0.353 -5.102 -6.880 1.00 0.00 N ATOM 534 CA GLN A 36 -0.070 -4.601 -8.183 1.00 0.00 C ATOM 535 C GLN A 36 -1.586 -4.690 -8.333 1.00 0.00 C ATOM 536 O GLN A 36 -2.208 -5.652 -7.884 1.00 0.00 O ATOM 537 CB GLN A 36 0.611 -5.389 -9.303 1.00 0.00 C ATOM 538 CG GLN A 36 2.009 -5.868 -8.946 1.00 0.00 C ATOM 539 CD GLN A 36 2.003 -7.207 -8.234 1.00 0.00 C ATOM 540 OE1 GLN A 36 0.884 -7.535 -7.598 1.00 0.00 O flip ATOM 541 NE2 GLN A 36 2.993 -7.939 -8.255 1.00 0.00 N flip ATOM 0 H GLN A 36 1.239 -5.607 -6.890 1.00 0.00 H new ATOM 0 HA GLN A 36 0.225 -3.554 -8.255 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.006 -6.251 -9.556 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.667 -4.764 -10.194 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.605 -5.947 -9.855 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.492 -5.125 -8.311 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.832 -7.648 -8.756 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.974 -8.837 -7.771 1.00 0.00 H new ATOM 550 N GLU A 37 -2.173 -3.681 -8.967 1.00 0.00 N ATOM 551 CA GLU A 37 -3.616 -3.645 -9.175 1.00 0.00 C ATOM 552 C GLU A 37 -3.949 -3.449 -10.650 1.00 0.00 C ATOM 553 O GLU A 37 -3.055 -3.318 -11.487 1.00 0.00 O ATOM 554 CB GLU A 37 -4.246 -2.524 -8.346 1.00 0.00 C ATOM 555 CG GLU A 37 -4.115 -2.730 -6.845 1.00 0.00 C ATOM 556 CD GLU A 37 -5.309 -3.450 -6.249 1.00 0.00 C ATOM 557 OE1 GLU A 37 -5.699 -3.111 -5.112 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.853 -4.352 -6.920 1.00 0.00 O ATOM 0 H GLU A 37 -1.672 -2.877 -9.346 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.027 -4.601 -8.852 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.779 -1.577 -8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.302 -2.443 -8.602 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.210 -3.302 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.999 -1.762 -6.358 1.00 0.00 H new ATOM 565 N SER A 38 -5.241 -3.430 -10.963 1.00 0.00 N ATOM 566 CA SER A 38 -5.693 -3.255 -12.338 1.00 0.00 C ATOM 567 C SER A 38 -6.038 -1.795 -12.614 1.00 0.00 C ATOM 568 O SER A 38 -6.235 -1.398 -13.762 1.00 0.00 O ATOM 569 CB SER A 38 -6.910 -4.140 -12.614 1.00 0.00 C ATOM 570 OG SER A 38 -7.403 -4.716 -11.417 1.00 0.00 O ATOM 0 H SER A 38 -5.993 -3.534 -10.282 1.00 0.00 H new ATOM 0 HA SER A 38 -4.881 -3.550 -13.002 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.694 -3.548 -13.087 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.639 -4.928 -13.316 1.00 0.00 H new ATOM 0 HG SER A 38 -8.182 -5.276 -11.620 1.00 0.00 H new ATOM 576 N ASN A 39 -6.110 -0.999 -11.552 1.00 0.00 N ATOM 577 CA ASN A 39 -6.432 0.418 -11.678 1.00 0.00 C ATOM 578 C ASN A 39 -5.188 1.229 -12.028 1.00 0.00 C ATOM 579 O ASN A 39 -5.011 2.350 -11.552 1.00 0.00 O ATOM 580 CB ASN A 39 -7.047 0.940 -10.379 1.00 0.00 C ATOM 581 CG ASN A 39 -8.399 0.317 -10.087 1.00 0.00 C ATOM 582 OD1 ASN A 39 -9.343 0.465 -10.863 1.00 0.00 O ATOM 583 ND2 ASN A 39 -8.496 -0.384 -8.964 1.00 0.00 N ATOM 0 H ASN A 39 -5.950 -1.311 -10.594 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.156 0.531 -12.485 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.369 0.734 -9.551 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.155 2.023 -10.441 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.380 -0.827 -8.714 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.686 -0.480 -8.351 1.00 0.00 H new ATOM 590 N GLY A 40 -4.329 0.655 -12.865 1.00 0.00 N ATOM 591 CA GLY A 40 -3.114 1.340 -13.264 1.00 0.00 C ATOM 592 C GLY A 40 -2.284 1.789 -12.079 1.00 0.00 C ATOM 593 O GLY A 40 -1.507 2.738 -12.178 1.00 0.00 O ATOM 0 H GLY A 40 -4.453 -0.271 -13.273 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.517 0.678 -13.891 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.373 2.207 -13.871 1.00 0.00 H new ATOM 597 N THR A 41 -2.449 1.105 -10.950 1.00 0.00 N ATOM 598 CA THR A 41 -1.712 1.441 -9.738 1.00 0.00 C ATOM 599 C THR A 41 -1.484 0.206 -8.874 1.00 0.00 C ATOM 600 O THR A 41 -1.594 -0.924 -9.348 1.00 0.00 O ATOM 601 CB THR A 41 -2.452 2.505 -8.907 1.00 0.00 C ATOM 602 OG1 THR A 41 -1.586 3.024 -7.892 1.00 0.00 O ATOM 603 CG2 THR A 41 -3.701 1.919 -8.265 1.00 0.00 C ATOM 0 H THR A 41 -3.087 0.315 -10.850 1.00 0.00 H new ATOM 0 HA THR A 41 -0.750 1.843 -10.054 1.00 0.00 H new ATOM 0 HB THR A 41 -2.751 3.312 -9.576 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.884 3.567 -8.307 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.207 2.690 -7.683 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.372 1.552 -9.042 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.420 1.095 -7.609 1.00 0.00 H new ATOM 611 N TRP A 42 -1.166 0.430 -7.603 1.00 0.00 N ATOM 612 CA TRP A 42 -0.923 -0.667 -6.673 1.00 0.00 C ATOM 613 C TRP A 42 -1.485 -0.343 -5.293 1.00 0.00 C ATOM 614 O TRP A 42 -1.748 0.817 -4.976 1.00 0.00 O ATOM 615 CB TRP A 42 0.576 -0.954 -6.572 1.00 0.00 C ATOM 616 CG TRP A 42 1.373 0.216 -6.081 1.00 0.00 C ATOM 617 CD1 TRP A 42 2.129 1.067 -6.835 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.495 0.663 -4.726 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.714 2.016 -6.030 1.00 0.00 N ATOM 620 CE2 TRP A 42 2.340 1.790 -4.732 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.971 0.221 -3.508 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.672 2.478 -3.569 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.302 0.905 -2.353 1.00 0.00 C ATOM 624 CH2 TRP A 42 2.144 2.024 -2.390 1.00 0.00 C ATOM 0 H TRP A 42 -1.071 1.360 -7.194 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.431 -1.553 -7.053 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.733 -1.798 -5.901 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.948 -1.253 -7.552 1.00 0.00 H new ATOM 0 HD1 TRP A 42 2.250 1.004 -7.906 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.327 2.767 -6.348 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.319 -0.639 -3.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.323 3.339 -3.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.905 0.571 -1.406 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.381 2.539 -1.471 1.00 0.00 H new ATOM 635 N ARG A 43 -1.667 -1.376 -4.476 1.00 0.00 N ATOM 636 CA ARG A 43 -2.199 -1.201 -3.130 1.00 0.00 C ATOM 637 C ARG A 43 -1.483 -2.115 -2.139 1.00 0.00 C ATOM 638 O ARG A 43 -1.146 -3.254 -2.462 1.00 0.00 O ATOM 639 CB ARG A 43 -3.702 -1.488 -3.111 1.00 0.00 C ATOM 640 CG ARG A 43 -4.546 -0.347 -3.655 1.00 0.00 C ATOM 641 CD ARG A 43 -5.529 0.164 -2.613 1.00 0.00 C ATOM 642 NE ARG A 43 -6.774 -0.600 -2.615 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.755 -0.409 -1.739 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.636 0.516 -0.797 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.857 -1.144 -1.805 1.00 0.00 N ATOM 0 H ARG A 43 -1.454 -2.342 -4.723 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.030 -0.166 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.899 -2.386 -3.696 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.010 -1.701 -2.087 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.896 0.468 -3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.091 -0.684 -4.537 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.071 0.109 -1.625 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.748 1.214 -2.805 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.897 -1.319 -3.328 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.790 1.083 -0.743 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.390 0.661 -0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.952 -1.857 -2.529 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.609 -0.997 -1.132 1.00 0.00 H new ATOM 659 N CYS A 44 -1.254 -1.607 -0.933 1.00 0.00 N ATOM 660 CA CYS A 44 -0.579 -2.375 0.106 1.00 0.00 C ATOM 661 C CYS A 44 -1.254 -3.728 0.308 1.00 0.00 C ATOM 662 O CYS A 44 -2.358 -3.963 -0.185 1.00 0.00 O ATOM 663 CB CYS A 44 -0.568 -1.596 1.421 1.00 0.00 C ATOM 664 SG CYS A 44 -2.220 -1.330 2.141 1.00 0.00 S ATOM 0 H CYS A 44 -1.526 -0.665 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 44 0.449 -2.546 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.049 -2.131 2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.096 -0.628 1.254 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.888 -0.499 1.398 1.00 0.00 H new ATOM 669 N LYS A 45 -0.585 -4.614 1.037 1.00 0.00 N ATOM 670 CA LYS A 45 -1.120 -5.944 1.308 1.00 0.00 C ATOM 671 C LYS A 45 -2.303 -5.869 2.268 1.00 0.00 C ATOM 672 O LYS A 45 -3.003 -6.858 2.484 1.00 0.00 O ATOM 673 CB LYS A 45 -0.029 -6.845 1.893 1.00 0.00 C ATOM 674 CG LYS A 45 1.380 -6.387 1.561 1.00 0.00 C ATOM 675 CD LYS A 45 2.385 -7.514 1.731 1.00 0.00 C ATOM 676 CE LYS A 45 2.530 -8.330 0.455 1.00 0.00 C ATOM 677 NZ LYS A 45 3.224 -9.624 0.701 1.00 0.00 N ATOM 0 H LYS A 45 0.330 -4.436 1.452 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.467 -6.369 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.144 -6.884 2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.169 -7.860 1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.413 -6.020 0.535 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.654 -5.553 2.206 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.354 -7.100 2.011 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.069 -8.165 2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.544 -8.521 0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.087 -7.754 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.303 -10.151 -0.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.175 -9.441 1.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.679 -10.185 1.387 1.00 0.00 H new ATOM 691 N VAL A 46 -2.519 -4.690 2.842 1.00 0.00 N ATOM 692 CA VAL A 46 -3.620 -4.485 3.777 1.00 0.00 C ATOM 693 C VAL A 46 -4.831 -3.880 3.077 1.00 0.00 C ATOM 694 O VAL A 46 -5.951 -3.946 3.584 1.00 0.00 O ATOM 695 CB VAL A 46 -3.202 -3.569 4.943 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.250 -3.595 6.044 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.840 -3.980 5.481 1.00 0.00 C ATOM 0 H VAL A 46 -1.947 -3.862 2.676 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.886 -5.465 4.172 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.126 -2.547 4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.938 -2.942 6.859 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.204 -3.248 5.647 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.361 -4.613 6.417 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.560 -3.322 6.304 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.885 -5.009 5.838 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.097 -3.904 4.687 1.00 0.00 H new ATOM 707 N CYS A 47 -4.600 -3.290 1.909 1.00 0.00 N ATOM 708 CA CYS A 47 -5.671 -2.672 1.138 1.00 0.00 C ATOM 709 C CYS A 47 -6.099 -3.572 -0.017 1.00 0.00 C ATOM 710 O CYS A 47 -7.265 -3.581 -0.411 1.00 0.00 O ATOM 711 CB CYS A 47 -5.221 -1.313 0.599 1.00 0.00 C ATOM 712 SG CYS A 47 -5.167 0.005 1.857 1.00 0.00 S ATOM 0 H CYS A 47 -3.679 -3.227 1.476 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.525 -2.529 1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.230 -1.419 0.157 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.896 -1.010 -0.201 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.082 -0.113 2.563 1.00 0.00 H new ATOM 717 N ALA A 48 -5.148 -4.329 -0.554 1.00 0.00 N ATOM 718 CA ALA A 48 -5.427 -5.235 -1.662 1.00 0.00 C ATOM 719 C ALA A 48 -6.003 -6.555 -1.160 1.00 0.00 C ATOM 720 O ALA A 48 -6.654 -7.285 -1.907 1.00 0.00 O ATOM 721 CB ALA A 48 -4.163 -5.483 -2.472 1.00 0.00 C ATOM 0 H ALA A 48 -4.178 -4.333 -0.240 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.171 -4.765 -2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.386 -6.161 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.794 -4.537 -2.870 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.402 -5.928 -1.831 1.00 0.00 H new ATOM 727 N LYS A 49 -5.757 -6.857 0.111 1.00 0.00 N ATOM 728 CA LYS A 49 -6.252 -8.089 0.714 1.00 0.00 C ATOM 729 C LYS A 49 -6.831 -7.822 2.100 1.00 0.00 C ATOM 730 O LYS A 49 -6.158 -7.265 2.967 1.00 0.00 O ATOM 731 CB LYS A 49 -5.126 -9.122 0.809 1.00 0.00 C ATOM 732 CG LYS A 49 -5.275 -10.276 -0.166 1.00 0.00 C ATOM 733 CD LYS A 49 -3.943 -10.653 -0.791 1.00 0.00 C ATOM 734 CE LYS A 49 -4.131 -11.546 -2.008 1.00 0.00 C ATOM 735 NZ LYS A 49 -5.380 -12.350 -1.919 1.00 0.00 N ATOM 0 H LYS A 49 -5.218 -6.265 0.743 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.045 -8.483 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.173 -8.625 0.628 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -5.092 -9.517 1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.692 -11.140 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.981 -10.002 -0.950 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.407 -9.749 -1.081 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.326 -11.166 -0.053 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.158 -10.932 -2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.275 -12.214 -2.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.358 -13.106 -2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.455 -12.771 -0.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.201 -11.736 -2.092 1.00 0.00 H new