USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 10 TYR OH : rot 54:sc= 1.13 USER MOD Set 1.2: A 19 SER OG : rot -139:sc= 0.651 USER MOD Set 2.1: A 2 THR OG1 : rot -28:sc= 0.075 USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.0534 X(o=-0.053,f=-0.15) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.156 K(o=0.16,f=-3.7!) USER MOD Single : A 23 HIS : no HE2:sc= -12.2! C(o=-12!,f=-9.6!) USER MOD Single : A 25 LYS NZ :NH3+ -143:sc= 0.491 (180deg=-1.66!) USER MOD Single : A 26 ASN : amide:sc= 0.405 K(o=0.4,f=-0.15) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.039 X(o=-0.039,f=-0.039) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -3.73! K(o=-3.7!,f=-0.16) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc=-0.00475 X(o=-0.0047,f=-0.0047) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.541 -3.761 11.455 1.00 0.00 N ATOM 26 CA THR A 2 -7.799 -2.664 10.825 1.00 0.00 C ATOM 27 C THR A 2 -8.469 -2.241 9.519 1.00 0.00 C ATOM 28 O THR A 2 -9.304 -2.966 8.975 1.00 0.00 O ATOM 29 CB THR A 2 -6.346 -3.068 10.554 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.291 -4.238 9.751 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.546 -3.321 11.814 1.00 0.00 C ATOM 0 HA THR A 2 -7.803 -1.821 11.516 1.00 0.00 H new ATOM 0 HB THR A 2 -5.901 -2.219 10.036 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.098 -4.774 9.899 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.527 -3.603 11.548 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.525 -2.415 12.420 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.008 -4.128 12.383 1.00 0.00 H new ATOM 39 N CYS A 3 -8.100 -1.063 9.020 1.00 0.00 N ATOM 40 CA CYS A 3 -8.670 -0.546 7.777 1.00 0.00 C ATOM 41 C CYS A 3 -7.622 -0.486 6.668 1.00 0.00 C ATOM 42 O CYS A 3 -6.547 0.094 6.847 1.00 0.00 O ATOM 43 CB CYS A 3 -9.276 0.842 8.002 1.00 0.00 C ATOM 44 SG CYS A 3 -10.719 0.857 9.117 1.00 0.00 S ATOM 0 H CYS A 3 -7.411 -0.450 9.456 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.457 -1.231 7.463 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.508 1.499 8.411 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.571 1.258 7.039 1.00 0.00 H new ATOM 49 N GLU A 4 -7.949 -1.087 5.525 1.00 0.00 N ATOM 50 CA GLU A 4 -7.047 -1.108 4.373 1.00 0.00 C ATOM 51 C GLU A 4 -7.614 -0.298 3.210 1.00 0.00 C ATOM 52 O GLU A 4 -8.801 -0.395 2.888 1.00 0.00 O ATOM 53 CB GLU A 4 -6.779 -2.544 3.912 1.00 0.00 C ATOM 54 CG GLU A 4 -6.093 -3.412 4.958 1.00 0.00 C ATOM 55 CD GLU A 4 -5.740 -4.803 4.453 1.00 0.00 C ATOM 56 OE1 GLU A 4 -6.006 -5.101 3.267 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.186 -5.591 5.244 1.00 0.00 O ATOM 0 H GLU A 4 -8.835 -1.568 5.371 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.108 -0.655 4.691 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.725 -3.008 3.634 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.161 -2.517 3.015 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.183 -2.914 5.293 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.745 -3.504 5.827 1.00 0.00 H new ATOM 64 N HIS A 5 -6.751 0.494 2.580 1.00 0.00 N ATOM 65 CA HIS A 5 -7.152 1.319 1.444 1.00 0.00 C ATOM 66 C HIS A 5 -6.066 1.339 0.365 1.00 0.00 C ATOM 67 O HIS A 5 -4.874 1.442 0.669 1.00 0.00 O ATOM 68 CB HIS A 5 -7.467 2.751 1.901 1.00 0.00 C ATOM 69 CG HIS A 5 -8.612 2.842 2.863 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.879 2.390 2.563 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.680 3.339 4.120 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.678 2.605 3.594 1.00 0.00 C ATOM 73 NE2 HIS A 5 -9.974 3.180 4.551 1.00 0.00 N ATOM 0 H HIS A 5 -5.768 0.582 2.837 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.052 0.879 1.015 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.579 3.177 2.367 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.691 3.361 1.026 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.868 3.779 4.680 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.727 2.353 3.645 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.333 3.461 5.463 1.00 0.00 H new ATOM 82 N LEU A 6 -6.493 1.247 -0.895 1.00 0.00 N ATOM 83 CA LEU A 6 -5.574 1.267 -2.032 1.00 0.00 C ATOM 84 C LEU A 6 -5.256 2.717 -2.413 1.00 0.00 C ATOM 85 O LEU A 6 -6.157 3.541 -2.561 1.00 0.00 O ATOM 86 CB LEU A 6 -6.188 0.483 -3.204 1.00 0.00 C ATOM 87 CG LEU A 6 -5.369 0.402 -4.492 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.047 -0.555 -5.457 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.225 1.771 -5.137 1.00 0.00 C ATOM 0 H LEU A 6 -7.475 1.157 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.635 0.783 -1.765 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.386 -0.534 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.152 0.932 -3.444 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.371 0.038 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.466 -0.616 -6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.112 -1.544 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.050 -0.193 -5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.638 1.683 -6.051 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.212 2.166 -5.377 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.721 2.447 -4.446 1.00 0.00 H new ATOM 101 N ALA A 7 -3.966 3.026 -2.530 1.00 0.00 N ATOM 102 CA ALA A 7 -3.522 4.387 -2.850 1.00 0.00 C ATOM 103 C ALA A 7 -3.442 4.645 -4.361 1.00 0.00 C ATOM 104 O ALA A 7 -2.734 3.944 -5.090 1.00 0.00 O ATOM 105 CB ALA A 7 -2.185 4.664 -2.175 1.00 0.00 C ATOM 0 H ALA A 7 -3.208 2.355 -2.409 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.272 5.078 -2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.859 5.676 -2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.295 4.565 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.443 3.949 -2.531 1.00 0.00 H new ATOM 111 N ASP A 8 -4.183 5.664 -4.810 1.00 0.00 N ATOM 112 CA ASP A 8 -4.233 6.050 -6.226 1.00 0.00 C ATOM 113 C ASP A 8 -2.943 6.719 -6.711 1.00 0.00 C ATOM 114 O ASP A 8 -2.742 6.884 -7.916 1.00 0.00 O ATOM 115 CB ASP A 8 -5.412 6.996 -6.463 1.00 0.00 C ATOM 116 CG ASP A 8 -6.750 6.339 -6.194 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.990 5.925 -5.040 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.556 6.232 -7.139 1.00 0.00 O ATOM 0 H ASP A 8 -4.764 6.244 -4.204 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.356 5.130 -6.798 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.306 7.871 -5.821 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.387 7.351 -7.493 1.00 0.00 H new ATOM 123 N THR A 9 -2.064 7.104 -5.791 1.00 0.00 N ATOM 124 CA THR A 9 -0.813 7.751 -6.179 1.00 0.00 C ATOM 125 C THR A 9 0.351 6.779 -6.010 1.00 0.00 C ATOM 126 O THR A 9 1.294 7.032 -5.257 1.00 0.00 O ATOM 127 CB THR A 9 -0.577 9.023 -5.353 1.00 0.00 C ATOM 128 OG1 THR A 9 -1.688 9.896 -5.438 1.00 0.00 O ATOM 129 CG2 THR A 9 0.639 9.812 -5.791 1.00 0.00 C ATOM 0 H THR A 9 -2.190 6.982 -4.786 1.00 0.00 H new ATOM 0 HA THR A 9 -0.882 8.039 -7.228 1.00 0.00 H new ATOM 0 HB THR A 9 -0.421 8.668 -4.334 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.515 10.698 -4.903 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.744 10.697 -5.164 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.530 9.191 -5.694 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.520 10.116 -6.831 1.00 0.00 H new ATOM 137 N TYR A 10 0.268 5.671 -6.741 1.00 0.00 N ATOM 138 CA TYR A 10 1.291 4.631 -6.715 1.00 0.00 C ATOM 139 C TYR A 10 2.112 4.692 -8.026 1.00 0.00 C ATOM 140 O TYR A 10 2.075 5.705 -8.727 1.00 0.00 O ATOM 141 CB TYR A 10 0.601 3.263 -6.494 1.00 0.00 C ATOM 142 CG TYR A 10 1.534 2.079 -6.379 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.661 2.119 -5.565 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.299 0.927 -7.116 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.527 1.043 -5.494 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.156 -0.155 -7.044 1.00 0.00 C ATOM 147 CZ TYR A 10 3.269 -0.091 -6.234 1.00 0.00 C ATOM 148 OH TYR A 10 4.127 -1.164 -6.162 1.00 0.00 O ATOM 0 H TYR A 10 -0.511 5.469 -7.368 1.00 0.00 H new ATOM 0 HA TYR A 10 1.992 4.781 -5.894 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.000 3.320 -5.586 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.086 3.084 -7.321 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.863 3.004 -4.979 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.431 0.875 -7.757 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.401 1.091 -4.862 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.954 -1.046 -7.620 1.00 0.00 H new ATOM 0 HH TYR A 10 4.245 -1.426 -5.225 1.00 0.00 H new ATOM 158 N ARG A 11 2.881 3.647 -8.339 1.00 0.00 N ATOM 159 CA ARG A 11 3.726 3.630 -9.525 1.00 0.00 C ATOM 160 C ARG A 11 3.154 2.669 -10.578 1.00 0.00 C ATOM 161 O ARG A 11 1.939 2.477 -10.654 1.00 0.00 O ATOM 162 CB ARG A 11 5.144 3.205 -9.106 1.00 0.00 C ATOM 163 CG ARG A 11 5.535 3.686 -7.708 1.00 0.00 C ATOM 164 CD ARG A 11 6.976 3.342 -7.365 1.00 0.00 C ATOM 165 NE ARG A 11 7.248 1.903 -7.426 1.00 0.00 N ATOM 166 CZ ARG A 11 8.444 1.371 -7.216 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.479 2.141 -6.934 1.00 0.00 N ATOM 168 NH2 ARG A 11 8.610 0.067 -7.302 1.00 0.00 N ATOM 0 H ARG A 11 2.933 2.796 -7.779 1.00 0.00 H new ATOM 0 HA ARG A 11 3.760 4.623 -9.973 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.214 2.118 -9.141 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.860 3.594 -9.829 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.396 4.765 -7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.870 3.235 -6.971 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.642 3.862 -8.053 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.203 3.708 -6.364 1.00 0.00 H new ATOM 0 HE ARG A 11 6.473 1.276 -7.642 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.361 3.153 -6.876 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.396 1.724 -6.774 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.818 -0.534 -7.530 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.530 -0.342 -7.140 1.00 0.00 H new ATOM 182 N GLY A 12 4.029 2.079 -11.394 1.00 0.00 N ATOM 183 CA GLY A 12 3.582 1.154 -12.428 1.00 0.00 C ATOM 184 C GLY A 12 3.354 -0.262 -11.907 1.00 0.00 C ATOM 185 O GLY A 12 2.442 -0.501 -11.117 1.00 0.00 O ATOM 0 H GLY A 12 5.038 2.225 -11.358 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.656 1.527 -12.865 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.323 1.126 -13.227 1.00 0.00 H new ATOM 189 N VAL A 13 4.186 -1.202 -12.357 1.00 0.00 N ATOM 190 CA VAL A 13 4.075 -2.610 -11.942 1.00 0.00 C ATOM 191 C VAL A 13 4.823 -2.880 -10.631 1.00 0.00 C ATOM 192 O VAL A 13 5.797 -2.198 -10.306 1.00 0.00 O ATOM 193 CB VAL A 13 4.615 -3.556 -13.041 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.490 -5.017 -12.622 1.00 0.00 C ATOM 195 CG2 VAL A 13 3.887 -3.312 -14.353 1.00 0.00 C ATOM 0 H VAL A 13 4.947 -1.018 -13.010 1.00 0.00 H new ATOM 0 HA VAL A 13 3.015 -2.806 -11.783 1.00 0.00 H new ATOM 0 HB VAL A 13 5.674 -3.339 -13.183 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.878 -5.657 -13.414 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.061 -5.184 -11.709 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.442 -5.256 -12.443 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.278 -3.985 -15.116 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.821 -3.497 -14.218 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.039 -2.279 -14.667 1.00 0.00 H new ATOM 205 N CYS A 14 4.366 -3.890 -9.884 1.00 0.00 N ATOM 206 CA CYS A 14 4.997 -4.259 -8.610 1.00 0.00 C ATOM 207 C CYS A 14 5.858 -5.514 -8.750 1.00 0.00 C ATOM 208 O CYS A 14 5.470 -6.477 -9.411 1.00 0.00 O ATOM 209 CB CYS A 14 3.949 -4.487 -7.519 1.00 0.00 C ATOM 210 SG CYS A 14 4.661 -5.026 -5.929 1.00 0.00 S ATOM 0 H CYS A 14 3.563 -4.466 -10.138 1.00 0.00 H new ATOM 0 HA CYS A 14 5.637 -3.424 -8.325 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.391 -3.564 -7.364 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.236 -5.237 -7.862 1.00 0.00 H new ATOM 215 N PHE A 15 7.024 -5.492 -8.106 1.00 0.00 N ATOM 216 CA PHE A 15 7.951 -6.622 -8.139 1.00 0.00 C ATOM 217 C PHE A 15 8.251 -7.144 -6.726 1.00 0.00 C ATOM 218 O PHE A 15 8.334 -8.353 -6.514 1.00 0.00 O ATOM 219 CB PHE A 15 9.264 -6.236 -8.838 1.00 0.00 C ATOM 220 CG PHE A 15 9.103 -5.783 -10.268 1.00 0.00 C ATOM 221 CD1 PHE A 15 8.331 -4.674 -10.582 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.725 -6.472 -11.298 1.00 0.00 C ATOM 223 CE1 PHE A 15 8.184 -4.261 -11.893 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.581 -6.064 -12.611 1.00 0.00 C ATOM 225 CZ PHE A 15 8.810 -4.957 -12.908 1.00 0.00 C ATOM 0 H PHE A 15 7.350 -4.700 -7.552 1.00 0.00 H new ATOM 0 HA PHE A 15 7.468 -7.418 -8.706 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.742 -5.439 -8.269 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.938 -7.092 -8.815 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.839 -4.126 -9.792 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.329 -7.338 -11.072 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.581 -3.395 -12.123 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.071 -6.610 -13.404 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.697 -4.636 -13.933 1.00 0.00 H new ATOM 235 N THR A 16 8.429 -6.231 -5.764 1.00 0.00 N ATOM 236 CA THR A 16 8.735 -6.619 -4.381 1.00 0.00 C ATOM 237 C THR A 16 7.812 -5.920 -3.378 1.00 0.00 C ATOM 238 O THR A 16 7.381 -4.788 -3.599 1.00 0.00 O ATOM 239 CB THR A 16 10.199 -6.303 -4.060 1.00 0.00 C ATOM 240 OG1 THR A 16 10.447 -4.911 -4.165 1.00 0.00 O ATOM 241 CG2 THR A 16 11.174 -7.011 -4.976 1.00 0.00 C ATOM 0 H THR A 16 8.367 -5.224 -5.916 1.00 0.00 H new ATOM 0 HA THR A 16 8.567 -7.692 -4.291 1.00 0.00 H new ATOM 0 HB THR A 16 10.356 -6.656 -3.041 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.387 -4.729 -3.955 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.194 -6.746 -4.697 1.00 0.00 H new ATOM 0 HG22 THR A 16 11.042 -8.089 -4.885 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.990 -6.709 -6.007 1.00 0.00 H new ATOM 249 N ASN A 17 7.511 -6.611 -2.275 1.00 0.00 N ATOM 250 CA ASN A 17 6.633 -6.087 -1.219 1.00 0.00 C ATOM 251 C ASN A 17 7.081 -4.712 -0.686 1.00 0.00 C ATOM 252 O ASN A 17 6.290 -3.996 -0.068 1.00 0.00 O ATOM 253 CB ASN A 17 6.583 -7.090 -0.064 1.00 0.00 C ATOM 254 CG ASN A 17 6.085 -8.456 -0.494 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.675 -9.100 -1.358 1.00 0.00 O ATOM 256 ND2 ASN A 17 4.998 -8.909 0.112 1.00 0.00 N ATOM 0 H ASN A 17 7.867 -7.548 -2.087 1.00 0.00 H new ATOM 0 HA ASN A 17 5.646 -5.949 -1.660 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.579 -7.191 0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.933 -6.702 0.721 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.621 -9.824 -0.134 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.538 -8.343 0.825 1.00 0.00 H new ATOM 263 N ALA A 18 8.346 -4.354 -0.907 1.00 0.00 N ATOM 264 CA ALA A 18 8.880 -3.079 -0.428 1.00 0.00 C ATOM 265 C ALA A 18 8.228 -1.866 -1.102 1.00 0.00 C ATOM 266 O ALA A 18 8.124 -0.804 -0.489 1.00 0.00 O ATOM 267 CB ALA A 18 10.388 -3.041 -0.624 1.00 0.00 C ATOM 0 H ALA A 18 9.019 -4.928 -1.414 1.00 0.00 H new ATOM 0 HA ALA A 18 8.642 -3.013 0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.778 -2.088 -0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.848 -3.855 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.620 -3.152 -1.683 1.00 0.00 H new ATOM 273 N SER A 19 7.804 -2.013 -2.362 1.00 0.00 N ATOM 274 CA SER A 19 7.183 -0.900 -3.093 1.00 0.00 C ATOM 275 C SER A 19 6.036 -0.283 -2.287 1.00 0.00 C ATOM 276 O SER A 19 6.112 0.874 -1.873 1.00 0.00 O ATOM 277 CB SER A 19 6.666 -1.360 -4.462 1.00 0.00 C ATOM 278 OG SER A 19 5.520 -2.187 -4.332 1.00 0.00 O ATOM 0 H SER A 19 7.878 -2.881 -2.893 1.00 0.00 H new ATOM 0 HA SER A 19 7.951 -0.142 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.421 -0.490 -5.071 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.452 -1.905 -4.985 1.00 0.00 H new ATOM 0 HG SER A 19 5.582 -2.934 -4.963 1.00 0.00 H new ATOM 284 N CYS A 20 4.975 -1.065 -2.075 1.00 0.00 N ATOM 285 CA CYS A 20 3.803 -0.614 -1.325 1.00 0.00 C ATOM 286 C CYS A 20 4.167 -0.084 0.059 1.00 0.00 C ATOM 287 O CYS A 20 3.646 0.949 0.473 1.00 0.00 O ATOM 288 CB CYS A 20 2.793 -1.747 -1.190 1.00 0.00 C ATOM 289 SG CYS A 20 2.040 -2.263 -2.765 1.00 0.00 S ATOM 0 H CYS A 20 4.905 -2.023 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 20 3.363 0.209 -1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.286 -2.607 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.003 -1.436 -0.507 1.00 0.00 H new ATOM 294 N ASP A 21 5.048 -0.785 0.776 1.00 0.00 N ATOM 295 CA ASP A 21 5.453 -0.353 2.115 1.00 0.00 C ATOM 296 C ASP A 21 5.957 1.096 2.086 1.00 0.00 C ATOM 297 O ASP A 21 5.285 2.002 2.595 1.00 0.00 O ATOM 298 CB ASP A 21 6.513 -1.306 2.674 1.00 0.00 C ATOM 299 CG ASP A 21 6.987 -0.908 4.054 1.00 0.00 C ATOM 300 OD1 ASP A 21 7.698 0.111 4.163 1.00 0.00 O ATOM 301 OD2 ASP A 21 6.617 -1.592 5.030 1.00 0.00 O ATOM 0 H ASP A 21 5.491 -1.646 0.456 1.00 0.00 H new ATOM 0 HA ASP A 21 4.587 -0.384 2.776 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.104 -2.316 2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.366 -1.333 1.995 1.00 0.00 H new ATOM 306 N ASP A 22 7.117 1.309 1.454 1.00 0.00 N ATOM 307 CA ASP A 22 7.693 2.655 1.310 1.00 0.00 C ATOM 308 C ASP A 22 6.607 3.609 0.838 1.00 0.00 C ATOM 309 O ASP A 22 6.297 4.615 1.486 1.00 0.00 O ATOM 310 CB ASP A 22 8.842 2.619 0.293 1.00 0.00 C ATOM 311 CG ASP A 22 9.409 3.992 -0.020 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.682 4.815 -0.624 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.572 4.251 0.348 1.00 0.00 O ATOM 0 H ASP A 22 7.677 0.567 1.033 1.00 0.00 H new ATOM 0 HA ASP A 22 8.084 2.996 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.639 1.983 0.678 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.487 2.161 -0.630 1.00 0.00 H new ATOM 318 N HIS A 23 6.011 3.232 -0.283 1.00 0.00 N ATOM 319 CA HIS A 23 4.913 3.965 -0.890 1.00 0.00 C ATOM 320 C HIS A 23 3.892 4.364 0.171 1.00 0.00 C ATOM 321 O HIS A 23 3.632 5.546 0.377 1.00 0.00 O ATOM 322 CB HIS A 23 4.290 3.064 -1.965 1.00 0.00 C ATOM 323 CG HIS A 23 2.994 3.543 -2.538 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.760 4.836 -2.920 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.853 2.872 -2.790 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.517 4.944 -3.364 1.00 0.00 C ATOM 327 NE2 HIS A 23 0.949 3.762 -3.296 1.00 0.00 N ATOM 0 H HIS A 23 6.281 2.397 -0.803 1.00 0.00 H new ATOM 0 HA HIS A 23 5.268 4.888 -1.349 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.007 2.951 -2.779 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.134 2.074 -1.538 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.437 5.597 -2.871 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.684 1.819 -2.622 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.050 5.850 -3.721 1.00 0.00 H new ATOM 336 N CYS A 24 3.341 3.369 0.853 1.00 0.00 N ATOM 337 CA CYS A 24 2.368 3.607 1.917 1.00 0.00 C ATOM 338 C CYS A 24 2.928 4.523 3.003 1.00 0.00 C ATOM 339 O CYS A 24 2.302 5.522 3.351 1.00 0.00 O ATOM 340 CB CYS A 24 1.909 2.285 2.536 1.00 0.00 C ATOM 341 SG CYS A 24 0.711 1.365 1.519 1.00 0.00 S ATOM 0 H CYS A 24 3.551 2.384 0.689 1.00 0.00 H new ATOM 0 HA CYS A 24 1.512 4.106 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.781 1.655 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.463 2.487 3.510 1.00 0.00 H new ATOM 346 N LYS A 25 4.100 4.181 3.534 1.00 0.00 N ATOM 347 CA LYS A 25 4.731 4.980 4.587 1.00 0.00 C ATOM 348 C LYS A 25 4.958 6.432 4.157 1.00 0.00 C ATOM 349 O LYS A 25 4.757 7.357 4.947 1.00 0.00 O ATOM 350 CB LYS A 25 6.060 4.347 5.012 1.00 0.00 C ATOM 351 CG LYS A 25 5.904 2.968 5.631 1.00 0.00 C ATOM 352 CD LYS A 25 7.238 2.420 6.116 1.00 0.00 C ATOM 353 CE LYS A 25 7.082 1.059 6.779 1.00 0.00 C ATOM 354 NZ LYS A 25 6.250 1.132 8.016 1.00 0.00 N ATOM 0 H LYS A 25 4.633 3.357 3.254 1.00 0.00 H new ATOM 0 HA LYS A 25 4.045 4.992 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.713 4.274 4.142 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.554 5.004 5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.206 3.020 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.474 2.286 4.898 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.925 2.338 5.274 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.683 3.120 6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.625 0.363 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.066 0.661 7.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.631 0.479 8.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.268 2.102 8.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.270 0.866 7.792 1.00 0.00 H new ATOM 368 N ASN A 26 5.392 6.624 2.914 1.00 0.00 N ATOM 369 CA ASN A 26 5.668 7.962 2.391 1.00 0.00 C ATOM 370 C ASN A 26 4.425 8.654 1.814 1.00 0.00 C ATOM 371 O ASN A 26 4.281 9.868 1.949 1.00 0.00 O ATOM 372 CB ASN A 26 6.790 7.889 1.351 1.00 0.00 C ATOM 373 CG ASN A 26 8.129 7.635 1.976 1.00 0.00 C ATOM 374 OD1 ASN A 26 8.551 8.342 2.890 1.00 0.00 O ATOM 375 ND2 ASN A 26 8.816 6.652 1.464 1.00 0.00 N ATOM 0 H ASN A 26 5.561 5.870 2.248 1.00 0.00 H new ATOM 0 HA ASN A 26 5.988 8.578 3.231 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.569 7.096 0.636 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.824 8.823 0.791 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.748 6.441 1.821 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.422 6.094 0.706 1.00 0.00 H new ATOM 382 N LYS A 27 3.530 7.899 1.173 1.00 0.00 N ATOM 383 CA LYS A 27 2.314 8.486 0.590 1.00 0.00 C ATOM 384 C LYS A 27 1.224 8.706 1.639 1.00 0.00 C ATOM 385 O LYS A 27 0.696 9.810 1.769 1.00 0.00 O ATOM 386 CB LYS A 27 1.770 7.611 -0.544 1.00 0.00 C ATOM 387 CG LYS A 27 2.656 7.574 -1.776 1.00 0.00 C ATOM 388 CD LYS A 27 2.838 8.960 -2.379 1.00 0.00 C ATOM 389 CE LYS A 27 3.607 8.908 -3.690 1.00 0.00 C ATOM 390 NZ LYS A 27 3.875 10.275 -4.226 1.00 0.00 N ATOM 0 H LYS A 27 3.619 6.891 1.043 1.00 0.00 H new ATOM 0 HA LYS A 27 2.598 9.458 0.187 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.638 6.594 -0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.784 7.976 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.630 7.161 -1.512 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.218 6.908 -2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.862 9.414 -2.548 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.368 9.598 -1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.551 8.385 -3.538 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.039 8.334 -4.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.401 10.200 -5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.973 10.765 -4.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.438 10.814 -3.537 1.00 0.00 H new ATOM 404 N ALA A 28 0.889 7.652 2.381 1.00 0.00 N ATOM 405 CA ALA A 28 -0.138 7.731 3.414 1.00 0.00 C ATOM 406 C ALA A 28 0.388 7.171 4.735 1.00 0.00 C ATOM 407 O ALA A 28 0.162 6.009 5.055 1.00 0.00 O ATOM 408 CB ALA A 28 -1.397 7.001 2.967 1.00 0.00 C ATOM 0 H ALA A 28 1.316 6.731 2.284 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.395 8.778 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.154 7.069 3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.777 7.457 2.053 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.163 5.953 2.779 1.00 0.00 H new ATOM 414 N HIS A 29 1.112 8.032 5.455 1.00 0.00 N ATOM 415 CA HIS A 29 1.754 7.740 6.745 1.00 0.00 C ATOM 416 C HIS A 29 1.054 6.644 7.556 1.00 0.00 C ATOM 417 O HIS A 29 0.370 6.906 8.548 1.00 0.00 O ATOM 418 CB HIS A 29 1.829 9.034 7.563 1.00 0.00 C ATOM 419 CG HIS A 29 2.575 8.894 8.850 1.00 0.00 C ATOM 420 ND1 HIS A 29 3.898 8.523 8.911 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.178 9.084 10.130 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.286 8.488 10.174 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.260 8.826 10.934 1.00 0.00 N ATOM 0 H HIS A 29 1.275 8.990 5.145 1.00 0.00 H new ATOM 0 HA HIS A 29 2.750 7.354 6.526 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.306 9.806 6.960 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.816 9.377 7.777 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.193 9.383 10.458 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.274 8.227 10.525 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.270 8.886 11.952 1.00 0.00 H new ATOM 432 N LEU A 30 1.270 5.418 7.115 1.00 0.00 N ATOM 433 CA LEU A 30 0.716 4.223 7.760 1.00 0.00 C ATOM 434 C LEU A 30 1.822 3.258 8.201 1.00 0.00 C ATOM 435 O LEU A 30 3.014 3.513 7.995 1.00 0.00 O ATOM 436 CB LEU A 30 -0.276 3.504 6.836 1.00 0.00 C ATOM 437 CG LEU A 30 -1.749 3.921 6.971 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.927 5.422 6.851 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.593 3.213 5.926 1.00 0.00 C ATOM 0 H LEU A 30 1.838 5.213 6.293 1.00 0.00 H new ATOM 0 HA LEU A 30 0.182 4.557 8.649 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.034 3.669 5.804 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.204 2.433 7.023 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.081 3.627 7.967 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.983 5.672 6.952 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.359 5.920 7.637 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.567 5.754 5.877 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.634 3.517 6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.237 3.478 4.930 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.514 2.135 6.064 1.00 0.00 H new ATOM 451 N ILE A 31 1.408 2.154 8.822 1.00 0.00 N ATOM 452 CA ILE A 31 2.335 1.143 9.323 1.00 0.00 C ATOM 453 C ILE A 31 2.922 0.272 8.209 1.00 0.00 C ATOM 454 O ILE A 31 4.135 0.043 8.174 1.00 0.00 O ATOM 455 CB ILE A 31 1.667 0.252 10.391 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.447 -0.461 9.823 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.284 1.077 11.612 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.274 -1.321 10.838 1.00 0.00 C ATOM 0 H ILE A 31 0.426 1.937 8.991 1.00 0.00 H new ATOM 0 HA ILE A 31 3.160 1.690 9.779 1.00 0.00 H new ATOM 0 HB ILE A 31 2.388 -0.506 10.697 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.247 0.281 9.428 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.758 -1.085 8.985 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.814 0.432 12.354 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.178 1.531 12.039 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.585 1.860 11.318 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.132 -1.799 10.366 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.405 -2.086 11.215 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.615 -0.699 11.665 1.00 0.00 H new ATOM 470 N SER A 32 2.077 -0.221 7.306 1.00 0.00 N ATOM 471 CA SER A 32 2.556 -1.075 6.212 1.00 0.00 C ATOM 472 C SER A 32 1.572 -1.156 5.039 1.00 0.00 C ATOM 473 O SER A 32 0.397 -0.784 5.152 1.00 0.00 O ATOM 474 CB SER A 32 2.840 -2.483 6.744 1.00 0.00 C ATOM 475 OG SER A 32 1.661 -3.089 7.246 1.00 0.00 O ATOM 0 H SER A 32 1.071 -0.050 7.305 1.00 0.00 H new ATOM 0 HA SER A 32 3.469 -0.619 5.830 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.257 -3.098 5.947 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.590 -2.432 7.533 1.00 0.00 H new ATOM 0 HG SER A 32 1.870 -3.987 7.577 1.00 0.00 H new ATOM 481 N GLY A 33 2.078 -1.661 3.911 1.00 0.00 N ATOM 482 CA GLY A 33 1.277 -1.819 2.702 1.00 0.00 C ATOM 483 C GLY A 33 1.844 -2.895 1.792 1.00 0.00 C ATOM 484 O GLY A 33 3.063 -3.022 1.666 1.00 0.00 O ATOM 0 H GLY A 33 3.046 -1.968 3.813 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.253 -2.074 2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.237 -0.871 2.165 1.00 0.00 H new ATOM 488 N THR A 34 0.969 -3.677 1.163 1.00 0.00 N ATOM 489 CA THR A 34 1.406 -4.760 0.272 1.00 0.00 C ATOM 490 C THR A 34 0.792 -4.637 -1.129 1.00 0.00 C ATOM 491 O THR A 34 -0.202 -3.931 -1.327 1.00 0.00 O ATOM 492 CB THR A 34 1.048 -6.115 0.898 1.00 0.00 C ATOM 493 OG1 THR A 34 1.740 -6.293 2.122 1.00 0.00 O ATOM 494 CG2 THR A 34 1.378 -7.302 0.019 1.00 0.00 C ATOM 0 H THR A 34 -0.043 -3.585 1.250 1.00 0.00 H new ATOM 0 HA THR A 34 2.487 -4.684 0.154 1.00 0.00 H new ATOM 0 HB THR A 34 -0.032 -6.084 1.042 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.500 -7.160 2.510 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.096 -8.223 0.530 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.828 -7.224 -0.919 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.448 -7.315 -0.188 1.00 0.00 H new ATOM 502 N CYS A 35 1.400 -5.330 -2.100 1.00 0.00 N ATOM 503 CA CYS A 35 0.927 -5.308 -3.489 1.00 0.00 C ATOM 504 C CYS A 35 -0.220 -6.291 -3.723 1.00 0.00 C ATOM 505 O CYS A 35 -0.087 -7.487 -3.471 1.00 0.00 O ATOM 506 CB CYS A 35 2.070 -5.625 -4.461 1.00 0.00 C ATOM 507 SG CYS A 35 3.364 -4.344 -4.526 1.00 0.00 S ATOM 0 H CYS A 35 2.222 -5.914 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 35 0.557 -4.300 -3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.525 -6.573 -4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.656 -5.760 -5.460 1.00 0.00 H new ATOM 512 N HIS A 36 -1.332 -5.773 -4.241 1.00 0.00 N ATOM 513 CA HIS A 36 -2.509 -6.589 -4.555 1.00 0.00 C ATOM 514 C HIS A 36 -2.942 -6.318 -5.990 1.00 0.00 C ATOM 515 O HIS A 36 -3.185 -5.167 -6.357 1.00 0.00 O ATOM 516 CB HIS A 36 -3.666 -6.267 -3.608 1.00 0.00 C ATOM 517 CG HIS A 36 -3.401 -6.582 -2.170 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.277 -7.863 -1.687 1.00 0.00 N ATOM 519 CD2 HIS A 36 -3.260 -5.765 -1.106 1.00 0.00 C ATOM 520 CE1 HIS A 36 -3.081 -7.821 -0.381 1.00 0.00 C ATOM 521 NE2 HIS A 36 -3.066 -6.555 0.001 1.00 0.00 N ATOM 0 H HIS A 36 -1.445 -4.782 -4.455 1.00 0.00 H new ATOM 0 HA HIS A 36 -2.244 -7.639 -4.434 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.906 -5.207 -3.696 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.547 -6.821 -3.931 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.294 -4.686 -1.122 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.954 -8.677 0.266 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -2.933 -6.222 0.956 1.00 0.00 H new ATOM 530 N ASN A 37 -3.024 -7.365 -6.811 1.00 0.00 N ATOM 531 CA ASN A 37 -3.418 -7.199 -8.216 1.00 0.00 C ATOM 532 C ASN A 37 -2.534 -6.147 -8.906 1.00 0.00 C ATOM 533 O ASN A 37 -2.999 -5.403 -9.773 1.00 0.00 O ATOM 534 CB ASN A 37 -4.889 -6.777 -8.292 1.00 0.00 C ATOM 535 CG ASN A 37 -5.814 -7.768 -7.616 1.00 0.00 C ATOM 536 OD1 ASN A 37 -5.908 -8.922 -8.020 1.00 0.00 O ATOM 537 ND2 ASN A 37 -6.495 -7.324 -6.571 1.00 0.00 N ATOM 0 H ASN A 37 -2.826 -8.327 -6.535 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.287 -8.151 -8.731 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.007 -5.799 -7.826 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.179 -6.669 -9.337 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.126 -7.950 -6.070 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.388 -6.356 -6.267 1.00 0.00 H new ATOM 544 N TRP A 38 -1.261 -6.089 -8.492 1.00 0.00 N ATOM 545 CA TRP A 38 -0.288 -5.132 -9.034 1.00 0.00 C ATOM 546 C TRP A 38 -0.518 -3.713 -8.483 1.00 0.00 C ATOM 547 O TRP A 38 0.151 -2.765 -8.897 1.00 0.00 O ATOM 548 CB TRP A 38 -0.328 -5.130 -10.568 1.00 0.00 C ATOM 549 CG TRP A 38 -0.182 -6.492 -11.161 1.00 0.00 C ATOM 550 CD1 TRP A 38 -1.189 -7.267 -11.631 1.00 0.00 C ATOM 551 CD2 TRP A 38 1.022 -7.255 -11.308 1.00 0.00 C ATOM 552 NE1 TRP A 38 -0.693 -8.463 -12.091 1.00 0.00 N ATOM 553 CE2 TRP A 38 0.664 -8.480 -11.900 1.00 0.00 C ATOM 554 CE3 TRP A 38 2.368 -7.019 -11.007 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.599 -9.466 -12.194 1.00 0.00 C ATOM 556 CZ3 TRP A 38 3.296 -8.000 -11.298 1.00 0.00 C ATOM 557 CH2 TRP A 38 2.908 -9.211 -11.888 1.00 0.00 C ATOM 0 H TRP A 38 -0.878 -6.703 -7.773 1.00 0.00 H new ATOM 0 HA TRP A 38 0.703 -5.453 -8.712 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.271 -4.695 -10.900 1.00 0.00 H new ATOM 0 HB3 TRP A 38 0.469 -4.489 -10.945 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.232 -6.985 -11.642 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -1.244 -9.214 -12.506 1.00 0.00 H new ATOM 0 HE3 TRP A 38 2.676 -6.087 -10.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 1.303 -10.400 -12.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.337 -7.831 -11.067 1.00 0.00 H new ATOM 0 HH2 TRP A 38 3.657 -9.958 -12.105 1.00 0.00 H new ATOM 568 N LYS A 39 -1.452 -3.577 -7.532 1.00 0.00 N ATOM 569 CA LYS A 39 -1.757 -2.284 -6.913 1.00 0.00 C ATOM 570 C LYS A 39 -1.259 -2.261 -5.463 1.00 0.00 C ATOM 571 O LYS A 39 -0.755 -3.270 -4.964 1.00 0.00 O ATOM 572 CB LYS A 39 -3.268 -2.026 -6.967 1.00 0.00 C ATOM 573 CG LYS A 39 -3.834 -2.064 -8.379 1.00 0.00 C ATOM 574 CD LYS A 39 -5.341 -1.854 -8.393 1.00 0.00 C ATOM 575 CE LYS A 39 -5.902 -1.953 -9.805 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.387 -1.777 -9.837 1.00 0.00 N ATOM 0 H LYS A 39 -2.011 -4.352 -7.175 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.246 -1.495 -7.464 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.779 -2.772 -6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.480 -1.053 -6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.355 -1.294 -8.983 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.597 -3.023 -8.839 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.820 -2.598 -7.757 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.578 -0.876 -7.973 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.434 -1.195 -10.434 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.644 -2.923 -10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.724 -1.852 -10.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.837 -2.515 -9.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.634 -0.841 -9.457 1.00 0.00 H new ATOM 590 N CYS A 40 -1.388 -1.119 -4.781 1.00 0.00 N ATOM 591 CA CYS A 40 -0.929 -1.009 -3.398 1.00 0.00 C ATOM 592 C CYS A 40 -2.046 -0.701 -2.421 1.00 0.00 C ATOM 593 O CYS A 40 -2.841 0.213 -2.631 1.00 0.00 O ATOM 594 CB CYS A 40 0.157 0.049 -3.267 1.00 0.00 C ATOM 595 SG CYS A 40 1.796 -0.527 -3.789 1.00 0.00 S ATOM 0 H CYS A 40 -1.802 -0.268 -5.161 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.527 -1.989 -3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.120 0.919 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.210 0.377 -2.229 1.00 0.00 H new ATOM 600 N PHE A 41 -2.067 -1.468 -1.337 1.00 0.00 N ATOM 601 CA PHE A 41 -3.050 -1.299 -0.279 1.00 0.00 C ATOM 602 C PHE A 41 -2.338 -0.965 1.024 1.00 0.00 C ATOM 603 O PHE A 41 -1.381 -1.640 1.408 1.00 0.00 O ATOM 604 CB PHE A 41 -3.892 -2.569 -0.103 1.00 0.00 C ATOM 605 CG PHE A 41 -4.729 -2.935 -1.303 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.190 -2.931 -2.583 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.061 -3.286 -1.146 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.961 -3.263 -3.677 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.838 -3.624 -2.237 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.287 -3.612 -3.506 1.00 0.00 C ATOM 0 H PHE A 41 -1.403 -2.223 -1.169 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.719 -0.484 -0.553 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.227 -3.401 0.128 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.549 -2.438 0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.153 -2.664 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.497 -3.295 -0.158 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.529 -3.250 -4.667 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.874 -3.897 -2.100 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.892 -3.875 -4.361 1.00 0.00 H new ATOM 620 N CYS A 42 -2.799 0.079 1.695 1.00 0.00 N ATOM 621 CA CYS A 42 -2.202 0.504 2.946 1.00 0.00 C ATOM 622 C CYS A 42 -3.140 0.162 4.102 1.00 0.00 C ATOM 623 O CYS A 42 -4.355 0.343 3.991 1.00 0.00 O ATOM 624 CB CYS A 42 -1.946 2.010 2.907 1.00 0.00 C ATOM 625 SG CYS A 42 -0.924 2.574 1.500 1.00 0.00 S ATOM 0 H CYS A 42 -3.589 0.648 1.390 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.254 -0.014 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.905 2.527 2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.457 2.306 3.835 1.00 0.00 H new ATOM 630 N THR A 43 -2.580 -0.340 5.201 1.00 0.00 N ATOM 631 CA THR A 43 -3.386 -0.720 6.367 1.00 0.00 C ATOM 632 C THR A 43 -3.202 0.261 7.518 1.00 0.00 C ATOM 633 O THR A 43 -2.078 0.652 7.847 1.00 0.00 O ATOM 634 CB THR A 43 -3.033 -2.140 6.833 1.00 0.00 C ATOM 635 OG1 THR A 43 -3.756 -2.474 8.008 1.00 0.00 O ATOM 636 CG2 THR A 43 -1.558 -2.339 7.125 1.00 0.00 C ATOM 0 H THR A 43 -1.578 -0.494 5.312 1.00 0.00 H new ATOM 0 HA THR A 43 -4.432 -0.695 6.060 1.00 0.00 H new ATOM 0 HB THR A 43 -3.304 -2.789 6.000 1.00 0.00 H new ATOM 0 HG1 THR A 43 -3.520 -3.382 8.290 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.386 -3.366 7.449 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.979 -2.141 6.223 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.247 -1.653 7.913 1.00 0.00 H new ATOM 644 N GLN A 44 -4.324 0.659 8.116 1.00 0.00 N ATOM 645 CA GLN A 44 -4.321 1.603 9.231 1.00 0.00 C ATOM 646 C GLN A 44 -5.180 1.095 10.391 1.00 0.00 C ATOM 647 O GLN A 44 -6.243 0.500 10.178 1.00 0.00 O ATOM 648 CB GLN A 44 -4.851 2.961 8.755 1.00 0.00 C ATOM 649 CG GLN A 44 -4.815 4.049 9.820 1.00 0.00 C ATOM 650 CD GLN A 44 -5.385 5.363 9.326 1.00 0.00 C ATOM 651 OE1 GLN A 44 -6.567 5.458 9.002 1.00 0.00 O ATOM 652 NE2 GLN A 44 -4.543 6.384 9.251 1.00 0.00 N ATOM 0 H GLN A 44 -5.253 0.339 7.844 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.296 1.707 9.587 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.264 3.288 7.897 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.878 2.838 8.411 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.378 3.718 10.693 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.786 4.202 10.144 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.569 6.264 9.530 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.869 7.290 8.915 1.00 0.00 H new ATOM 661 N ASN A 45 -4.722 1.348 11.618 1.00 0.00 N ATOM 662 CA ASN A 45 -5.453 0.939 12.813 1.00 0.00 C ATOM 663 C ASN A 45 -6.778 1.703 12.903 1.00 0.00 C ATOM 664 O ASN A 45 -6.804 2.921 12.732 1.00 0.00 O ATOM 665 CB ASN A 45 -4.604 1.205 14.062 1.00 0.00 C ATOM 666 CG ASN A 45 -3.252 0.520 14.003 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.165 -0.703 13.944 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.186 1.310 14.003 1.00 0.00 N ATOM 0 H ASN A 45 -3.846 1.835 11.808 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.666 -0.128 12.752 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.459 2.279 14.176 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.144 0.861 14.944 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.251 0.905 13.953 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.301 2.322 14.053 1.00 0.00 H new ATOM 675 N CYS A 46 -7.873 0.985 13.156 1.00 0.00 N ATOM 676 CA CYS A 46 -9.195 1.612 13.251 1.00 0.00 C ATOM 677 C CYS A 46 -10.154 0.803 14.129 1.00 0.00 C ATOM 678 O CYS A 46 -9.842 -0.367 14.443 1.00 0.00 O ATOM 679 CB CYS A 46 -9.793 1.795 11.853 1.00 0.00 C ATOM 680 SG CYS A 46 -9.970 0.250 10.903 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.220 1.348 14.488 1.00 0.00 O ATOM 0 H CYS A 46 -7.873 -0.025 13.298 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.061 2.586 13.722 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -10.773 2.263 11.948 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.164 2.484 11.289 1.00 0.00 H new