USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 316 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 Single : A 1 VAL N :NH3+ -162:sc= -0.276 (180deg=-0.894) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 107:sc= 1.28 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -110:sc= 1.5 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.21 F(o=-7.3!,f=-0.21) USER MOD Single : A 12 ASN : amide:sc= -4.03! C(o=-4!,f=-13!) USER MOD Single : A 19 SER OG : rot 61:sc= 0.582! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 26 ASN : amide:sc= -2.59 K(o=-2.6,f=-8.3!) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00453) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 140:sc= -1.03 (180deg=-3.28!) USER MOD Single : A 37 ASN : amide:sc= -2.44! C(o=-2.4!,f=-14!) USER MOD Single : A 38 GLN : amide:sc= -0.0153 X(o=-0.015,f=-0.23) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.175 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.539 USER MOD Single : A 49 GLN : amide:sc= -3.21! C(o=-3.2!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.321 5.487 -6.348 1.00 0.00 N ATOM 2 CA VAL A 1 -13.620 4.226 -5.975 1.00 0.00 C ATOM 3 C VAL A 1 -12.238 4.558 -5.405 1.00 0.00 C ATOM 4 O VAL A 1 -11.232 4.056 -5.867 1.00 0.00 O ATOM 5 CB VAL A 1 -13.463 3.318 -7.198 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.081 1.907 -6.738 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.794 3.256 -7.949 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.340 5.303 -6.442 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.165 6.202 -5.609 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.948 5.837 -7.253 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.213 3.704 -5.224 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.685 3.714 -7.851 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.969 1.259 -7.607 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.140 1.945 -6.190 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.863 1.512 -6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.690 2.611 -8.821 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.565 2.855 -7.291 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.077 4.258 -8.271 1.00 0.00 H new ATOM 19 N VAL A 2 -12.222 5.409 -4.411 1.00 0.00 N ATOM 20 CA VAL A 2 -10.933 5.781 -3.768 1.00 0.00 C ATOM 21 C VAL A 2 -10.836 5.114 -2.394 1.00 0.00 C ATOM 22 O VAL A 2 -11.826 4.640 -1.870 1.00 0.00 O ATOM 23 CB VAL A 2 -10.903 7.299 -3.602 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.452 7.781 -3.529 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.586 7.948 -4.807 1.00 0.00 C ATOM 0 H VAL A 2 -13.048 5.861 -4.019 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.095 5.452 -4.382 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.424 7.574 -2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.434 8.864 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.956 7.315 -2.678 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.931 7.508 -4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.568 9.032 -4.695 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.058 7.669 -5.719 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.619 7.606 -4.867 1.00 0.00 H new ATOM 35 N TYR A 3 -9.648 5.090 -1.839 1.00 0.00 N ATOM 36 CA TYR A 3 -9.471 4.449 -0.496 1.00 0.00 C ATOM 37 C TYR A 3 -8.805 5.414 0.489 1.00 0.00 C ATOM 38 O TYR A 3 -8.703 6.598 0.233 1.00 0.00 O ATOM 39 CB TYR A 3 -8.597 3.201 -0.658 1.00 0.00 C ATOM 40 CG TYR A 3 -9.429 2.094 -1.314 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.253 1.290 -0.553 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.370 1.887 -2.676 1.00 0.00 C ATOM 43 CE1 TYR A 3 -11.005 0.297 -1.147 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.122 0.894 -3.268 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.945 0.092 -2.509 1.00 0.00 C ATOM 46 OH TYR A 3 -11.699 -0.901 -3.103 1.00 0.00 O ATOM 0 H TYR A 3 -8.801 5.482 -2.252 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.450 4.180 -0.100 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.724 3.429 -1.270 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.228 2.870 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.310 1.439 0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.729 2.508 -3.285 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.646 -0.325 -0.540 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.065 0.744 -4.336 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.534 -0.903 -4.069 1.00 0.00 H new ATOM 56 N THR A 4 -8.365 4.878 1.597 1.00 0.00 N ATOM 57 CA THR A 4 -7.716 5.728 2.633 1.00 0.00 C ATOM 58 C THR A 4 -6.216 5.485 2.613 1.00 0.00 C ATOM 59 O THR A 4 -5.739 4.706 1.836 1.00 0.00 O ATOM 60 CB THR A 4 -8.285 5.339 3.999 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.322 3.919 3.990 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.739 5.769 4.125 1.00 0.00 C ATOM 0 H THR A 4 -8.428 3.886 1.828 1.00 0.00 H new ATOM 0 HA THR A 4 -7.908 6.783 2.436 1.00 0.00 H new ATOM 0 HB THR A 4 -7.691 5.790 4.794 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.615 3.570 4.571 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.120 5.481 5.105 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.810 6.851 4.012 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.331 5.284 3.349 1.00 0.00 H new ATOM 70 N ASP A 5 -5.497 6.152 3.458 1.00 0.00 N ATOM 71 CA ASP A 5 -4.036 5.933 3.463 1.00 0.00 C ATOM 72 C ASP A 5 -3.679 4.706 4.302 1.00 0.00 C ATOM 73 O ASP A 5 -4.424 4.298 5.169 1.00 0.00 O ATOM 74 CB ASP A 5 -3.360 7.150 4.070 1.00 0.00 C ATOM 75 CG ASP A 5 -4.175 8.405 3.748 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.277 8.482 4.266 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.649 9.216 3.005 1.00 0.00 O ATOM 0 H ASP A 5 -5.850 6.829 4.135 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.700 5.774 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.272 7.029 5.150 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.348 7.250 3.677 1.00 0.00 H new ATOM 82 N CYS A 6 -2.541 4.145 4.015 1.00 0.00 N ATOM 83 CA CYS A 6 -2.074 2.980 4.786 1.00 0.00 C ATOM 84 C CYS A 6 -1.562 3.408 6.141 1.00 0.00 C ATOM 85 O CYS A 6 -1.596 4.574 6.486 1.00 0.00 O ATOM 86 CB CYS A 6 -0.878 2.373 4.055 1.00 0.00 C ATOM 87 SG CYS A 6 -0.701 2.673 2.289 1.00 0.00 S ATOM 0 H CYS A 6 -1.914 4.451 3.271 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.904 2.282 4.894 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.027 2.735 4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.912 1.294 4.205 1.00 0.00 H new ATOM 92 N THR A 7 -1.101 2.443 6.884 1.00 0.00 N ATOM 93 CA THR A 7 -0.502 2.750 8.205 1.00 0.00 C ATOM 94 C THR A 7 0.904 2.204 8.268 1.00 0.00 C ATOM 95 O THR A 7 1.718 2.646 9.048 1.00 0.00 O ATOM 96 CB THR A 7 -1.358 2.120 9.307 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.842 0.806 9.469 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.804 1.920 8.844 1.00 0.00 C ATOM 0 H THR A 7 -1.114 1.455 6.631 1.00 0.00 H new ATOM 0 HA THR A 7 -0.467 3.830 8.348 1.00 0.00 H new ATOM 0 HB THR A 7 -1.336 2.750 10.196 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.347 0.340 10.168 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.385 1.471 9.649 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.237 2.884 8.578 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.820 1.262 7.975 1.00 0.00 H new ATOM 106 N GLU A 8 1.144 1.276 7.425 1.00 0.00 N ATOM 107 CA GLU A 8 2.484 0.619 7.380 1.00 0.00 C ATOM 108 C GLU A 8 2.703 -0.133 6.062 1.00 0.00 C ATOM 109 O GLU A 8 1.770 -0.439 5.345 1.00 0.00 O ATOM 110 CB GLU A 8 2.571 -0.374 8.537 1.00 0.00 C ATOM 111 CG GLU A 8 3.547 0.161 9.577 1.00 0.00 C ATOM 112 CD GLU A 8 3.490 -0.715 10.830 1.00 0.00 C ATOM 113 OE1 GLU A 8 4.231 -1.684 10.847 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.709 -0.364 11.700 1.00 0.00 O ATOM 0 H GLU A 8 0.470 0.925 6.745 1.00 0.00 H new ATOM 0 HA GLU A 8 3.251 1.389 7.459 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.587 -0.519 8.983 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.903 -1.347 8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.559 0.168 9.172 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.297 1.192 9.829 1.00 0.00 H new ATOM 121 N SER A 9 3.947 -0.423 5.792 1.00 0.00 N ATOM 122 CA SER A 9 4.304 -1.149 4.575 1.00 0.00 C ATOM 123 C SER A 9 3.669 -2.524 4.624 1.00 0.00 C ATOM 124 O SER A 9 3.618 -3.150 5.674 1.00 0.00 O ATOM 125 CB SER A 9 5.810 -1.244 4.551 1.00 0.00 C ATOM 126 OG SER A 9 6.228 -0.370 5.588 1.00 0.00 O ATOM 0 H SER A 9 4.737 -0.175 6.387 1.00 0.00 H new ATOM 0 HA SER A 9 3.949 -0.647 3.675 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.148 -2.265 4.729 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.213 -0.939 3.585 1.00 0.00 H new ATOM 0 HG SER A 9 6.654 0.421 5.197 1.00 0.00 H new ATOM 132 N GLY A 10 3.238 -2.974 3.484 1.00 0.00 N ATOM 133 CA GLY A 10 2.434 -4.224 3.425 1.00 0.00 C ATOM 134 C GLY A 10 0.946 -4.338 3.133 1.00 0.00 C ATOM 135 O GLY A 10 0.467 -5.345 2.649 1.00 0.00 O ATOM 0 H GLY A 10 3.408 -2.528 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.925 -4.850 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.578 -4.707 4.391 1.00 0.00 H new ATOM 139 N GLN A 11 0.241 -3.274 3.453 1.00 0.00 N ATOM 140 CA GLN A 11 -1.232 -3.251 3.187 1.00 0.00 C ATOM 141 C GLN A 11 -1.489 -3.144 1.674 1.00 0.00 C ATOM 142 O GLN A 11 -0.564 -3.252 0.894 1.00 0.00 O ATOM 143 CB GLN A 11 -1.850 -2.064 3.923 1.00 0.00 C ATOM 144 CG GLN A 11 -2.217 -2.516 5.342 1.00 0.00 C ATOM 145 CD GLN A 11 -2.664 -1.311 6.172 1.00 0.00 C ATOM 146 OE1 GLN A 11 -2.229 -0.127 5.859 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -3.415 -1.445 7.118 1.00 0.00 N flip ATOM 0 H GLN A 11 0.620 -2.430 3.882 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.689 -4.173 3.546 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.147 -1.232 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.736 -1.710 3.396 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.015 -3.257 5.302 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.359 -2.996 5.814 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.760 -2.372 7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.701 -0.631 7.662 1.00 0.00 H new ATOM 156 N ASN A 12 -2.737 -2.936 1.283 1.00 0.00 N ATOM 157 CA ASN A 12 -3.039 -2.934 -0.195 1.00 0.00 C ATOM 158 C ASN A 12 -3.942 -1.811 -0.650 1.00 0.00 C ATOM 159 O ASN A 12 -3.512 -0.925 -1.357 1.00 0.00 O ATOM 160 CB ASN A 12 -3.717 -4.265 -0.552 1.00 0.00 C ATOM 161 CG ASN A 12 -2.723 -5.420 -0.408 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.799 -5.369 0.375 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.880 -6.485 -1.146 1.00 0.00 N ATOM 0 H ASN A 12 -3.533 -2.773 1.900 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.085 -2.792 -0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.575 -4.431 0.100 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.095 -4.226 -1.574 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.228 -7.265 -1.061 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.654 -6.537 -1.808 1.00 0.00 H new ATOM 170 N LEU A 13 -5.163 -1.872 -0.281 1.00 0.00 N ATOM 171 CA LEU A 13 -6.097 -0.850 -0.780 1.00 0.00 C ATOM 172 C LEU A 13 -5.925 0.445 -0.038 1.00 0.00 C ATOM 173 O LEU A 13 -6.876 1.010 0.457 1.00 0.00 O ATOM 174 CB LEU A 13 -7.539 -1.345 -0.615 1.00 0.00 C ATOM 175 CG LEU A 13 -7.849 -2.396 -1.697 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.249 -2.980 -1.453 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.827 -1.744 -3.090 1.00 0.00 C ATOM 0 H LEU A 13 -5.562 -2.576 0.340 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.883 -0.676 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.675 -1.777 0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.233 -0.509 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.096 -3.182 -1.649 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.471 -3.724 -2.218 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.281 -3.449 -0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.989 -2.181 -1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.047 -2.496 -3.847 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.577 -0.954 -3.134 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.841 -1.319 -3.277 1.00 0.00 H new ATOM 189 N CYS A 14 -4.705 0.881 0.045 1.00 0.00 N ATOM 190 CA CYS A 14 -4.441 2.185 0.673 1.00 0.00 C ATOM 191 C CYS A 14 -3.696 3.075 -0.284 1.00 0.00 C ATOM 192 O CYS A 14 -3.683 2.832 -1.465 1.00 0.00 O ATOM 193 CB CYS A 14 -3.541 1.969 1.842 1.00 0.00 C ATOM 194 SG CYS A 14 -1.913 1.305 1.480 1.00 0.00 S ATOM 0 H CYS A 14 -3.882 0.386 -0.297 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.389 2.638 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.415 2.921 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.039 1.293 2.537 1.00 0.00 H new ATOM 199 N LEU A 15 -3.071 4.089 0.261 1.00 0.00 N ATOM 200 CA LEU A 15 -2.244 4.986 -0.583 1.00 0.00 C ATOM 201 C LEU A 15 -0.791 4.839 -0.201 1.00 0.00 C ATOM 202 O LEU A 15 -0.425 5.056 0.938 1.00 0.00 O ATOM 203 CB LEU A 15 -2.665 6.427 -0.386 1.00 0.00 C ATOM 204 CG LEU A 15 -4.159 6.501 -0.535 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.611 7.936 -0.338 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.571 6.004 -1.916 1.00 0.00 C ATOM 0 H LEU A 15 -3.101 4.329 1.252 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.384 4.712 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.363 6.781 0.600 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.177 7.070 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.631 5.868 0.216 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.694 7.994 -0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.326 8.274 0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.138 8.572 -1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.655 6.061 -2.015 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.104 6.625 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.249 4.970 -2.042 1.00 0.00 H new ATOM 218 N CYS A 16 0.007 4.472 -1.155 1.00 0.00 N ATOM 219 CA CYS A 16 1.476 4.297 -0.851 1.00 0.00 C ATOM 220 C CYS A 16 2.325 5.076 -1.852 1.00 0.00 C ATOM 221 O CYS A 16 3.396 5.549 -1.526 1.00 0.00 O ATOM 222 CB CYS A 16 1.840 2.808 -0.892 1.00 0.00 C ATOM 223 SG CYS A 16 3.427 2.354 -1.636 1.00 0.00 S ATOM 0 H CYS A 16 -0.271 4.285 -2.118 1.00 0.00 H new ATOM 0 HA CYS A 16 1.678 4.686 0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.828 2.431 0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.053 2.284 -1.434 1.00 0.00 H new ATOM 228 N GLU A 17 1.834 5.194 -3.048 1.00 0.00 N ATOM 229 CA GLU A 17 2.582 5.984 -4.062 1.00 0.00 C ATOM 230 C GLU A 17 2.172 7.459 -3.941 1.00 0.00 C ATOM 231 O GLU A 17 1.325 7.942 -4.664 1.00 0.00 O ATOM 232 CB GLU A 17 2.248 5.436 -5.463 1.00 0.00 C ATOM 233 CG GLU A 17 3.528 4.911 -6.126 1.00 0.00 C ATOM 234 CD GLU A 17 4.428 6.092 -6.501 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.958 7.205 -6.334 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.534 5.813 -6.937 1.00 0.00 O ATOM 0 H GLU A 17 0.957 4.783 -3.368 1.00 0.00 H new ATOM 0 HA GLU A 17 3.657 5.904 -3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.511 4.636 -5.386 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.804 6.221 -6.076 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.054 4.240 -5.447 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.279 4.333 -7.016 1.00 0.00 H new ATOM 243 N GLY A 18 2.778 8.143 -3.006 1.00 0.00 N ATOM 244 CA GLY A 18 2.407 9.568 -2.792 1.00 0.00 C ATOM 245 C GLY A 18 0.957 9.654 -2.310 1.00 0.00 C ATOM 246 O GLY A 18 0.698 9.785 -1.130 1.00 0.00 O ATOM 0 H GLY A 18 3.505 7.780 -2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.073 10.021 -2.057 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.527 10.129 -3.719 1.00 0.00 H new ATOM 250 N SER A 19 0.045 9.582 -3.240 1.00 0.00 N ATOM 251 CA SER A 19 -1.391 9.626 -2.868 1.00 0.00 C ATOM 252 C SER A 19 -2.188 8.678 -3.719 1.00 0.00 C ATOM 253 O SER A 19 -3.389 8.549 -3.588 1.00 0.00 O ATOM 254 CB SER A 19 -1.888 11.021 -3.099 1.00 0.00 C ATOM 255 OG SER A 19 -2.951 10.864 -4.027 1.00 0.00 O ATOM 0 H SER A 19 0.235 9.495 -4.238 1.00 0.00 H new ATOM 0 HA SER A 19 -1.505 9.335 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.233 11.479 -2.172 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.102 11.662 -3.498 1.00 0.00 H new ATOM 0 HG SER A 19 -3.649 10.301 -3.632 1.00 0.00 H new ATOM 261 N ASN A 20 -1.496 8.043 -4.559 1.00 0.00 N ATOM 262 CA ASN A 20 -2.143 7.071 -5.480 1.00 0.00 C ATOM 263 C ASN A 20 -2.313 5.720 -4.791 1.00 0.00 C ATOM 264 O ASN A 20 -1.523 5.342 -3.935 1.00 0.00 O ATOM 265 CB ASN A 20 -1.272 6.903 -6.724 1.00 0.00 C ATOM 266 CG ASN A 20 -1.820 7.795 -7.840 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.335 7.320 -8.830 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.727 9.091 -7.716 1.00 0.00 N ATOM 0 H ASN A 20 -0.487 8.139 -4.671 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.126 7.447 -5.762 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.240 7.172 -6.500 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.268 5.861 -7.043 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.087 9.701 -8.450 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.295 9.494 -6.885 1.00 0.00 H new ATOM 275 N VAL A 21 -3.343 5.018 -5.168 1.00 0.00 N ATOM 276 CA VAL A 21 -3.591 3.715 -4.534 1.00 0.00 C ATOM 277 C VAL A 21 -2.534 2.718 -4.921 1.00 0.00 C ATOM 278 O VAL A 21 -1.993 2.755 -6.010 1.00 0.00 O ATOM 279 CB VAL A 21 -4.970 3.202 -4.947 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.012 1.667 -4.901 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.021 3.738 -3.984 1.00 0.00 C ATOM 0 H VAL A 21 -4.015 5.295 -5.884 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.556 3.842 -3.452 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.171 3.541 -5.963 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.002 1.321 -5.198 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.266 1.262 -5.584 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.798 1.327 -3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.005 3.372 -4.279 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.795 3.398 -2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.016 4.828 -4.010 1.00 0.00 H new ATOM 291 N CYS A 22 -2.262 1.841 -4.019 1.00 0.00 N ATOM 292 CA CYS A 22 -1.236 0.820 -4.296 1.00 0.00 C ATOM 293 C CYS A 22 -1.568 -0.470 -3.539 1.00 0.00 C ATOM 294 O CYS A 22 -1.419 -0.535 -2.337 1.00 0.00 O ATOM 295 CB CYS A 22 0.088 1.373 -3.822 1.00 0.00 C ATOM 296 SG CYS A 22 1.414 1.585 -5.042 1.00 0.00 S ATOM 0 H CYS A 22 -2.704 1.784 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.197 0.588 -5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.101 2.344 -3.364 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.461 0.717 -3.036 1.00 0.00 H new ATOM 301 N GLY A 23 -1.995 -1.481 -4.260 1.00 0.00 N ATOM 302 CA GLY A 23 -2.393 -2.742 -3.576 1.00 0.00 C ATOM 303 C GLY A 23 -3.282 -3.908 -4.026 1.00 0.00 C ATOM 304 O GLY A 23 -2.934 -5.052 -3.842 1.00 0.00 O ATOM 0 H GLY A 23 -2.082 -1.484 -5.276 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.445 -3.215 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.847 -2.407 -2.643 1.00 0.00 H new ATOM 308 N GLN A 24 -4.414 -3.605 -4.603 1.00 0.00 N ATOM 309 CA GLN A 24 -5.304 -4.705 -5.043 1.00 0.00 C ATOM 310 C GLN A 24 -4.551 -5.674 -5.941 1.00 0.00 C ATOM 311 O GLN A 24 -4.071 -5.309 -6.995 1.00 0.00 O ATOM 312 CB GLN A 24 -6.500 -4.125 -5.802 1.00 0.00 C ATOM 313 CG GLN A 24 -7.528 -5.231 -6.046 1.00 0.00 C ATOM 314 CD GLN A 24 -7.932 -5.233 -7.522 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.108 -5.386 -8.401 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.189 -5.070 -7.835 1.00 0.00 N ATOM 0 H GLN A 24 -4.752 -2.660 -4.784 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.654 -5.244 -4.163 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.950 -3.314 -5.229 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.172 -3.701 -6.751 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.109 -6.199 -5.771 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.405 -5.073 -5.418 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.885 -4.941 -7.100 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.475 -5.072 -8.814 1.00 0.00 H new ATOM 325 N GLY A 25 -4.468 -6.896 -5.501 1.00 0.00 N ATOM 326 CA GLY A 25 -3.742 -7.908 -6.300 1.00 0.00 C ATOM 327 C GLY A 25 -2.238 -7.765 -6.085 1.00 0.00 C ATOM 328 O GLY A 25 -1.485 -8.682 -6.348 1.00 0.00 O ATOM 0 H GLY A 25 -4.870 -7.233 -4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.065 -8.909 -6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.979 -7.787 -7.357 1.00 0.00 H new ATOM 332 N ASN A 26 -1.832 -6.606 -5.610 1.00 0.00 N ATOM 333 CA ASN A 26 -0.400 -6.370 -5.375 1.00 0.00 C ATOM 334 C ASN A 26 -0.158 -6.027 -3.899 1.00 0.00 C ATOM 335 O ASN A 26 -1.037 -6.176 -3.077 1.00 0.00 O ATOM 336 CB ASN A 26 -0.007 -5.188 -6.226 1.00 0.00 C ATOM 337 CG ASN A 26 -1.216 -4.732 -7.045 1.00 0.00 C ATOM 338 OD1 ASN A 26 -2.082 -4.033 -6.559 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.315 -5.109 -8.292 1.00 0.00 N ATOM 0 H ASN A 26 -2.445 -5.824 -5.380 1.00 0.00 H new ATOM 0 HA ASN A 26 0.182 -7.257 -5.624 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.348 -4.373 -5.595 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.815 -5.459 -6.889 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.116 -4.816 -8.851 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.591 -5.696 -8.706 1.00 0.00 H new ATOM 346 N LYS A 27 1.035 -5.590 -3.585 1.00 0.00 N ATOM 347 CA LYS A 27 1.298 -5.183 -2.171 1.00 0.00 C ATOM 348 C LYS A 27 2.397 -4.126 -2.102 1.00 0.00 C ATOM 349 O LYS A 27 3.518 -4.357 -2.514 1.00 0.00 O ATOM 350 CB LYS A 27 1.734 -6.401 -1.361 1.00 0.00 C ATOM 351 CG LYS A 27 1.555 -6.078 0.126 1.00 0.00 C ATOM 352 CD LYS A 27 2.406 -7.041 0.973 1.00 0.00 C ATOM 353 CE LYS A 27 3.854 -6.529 1.068 1.00 0.00 C ATOM 354 NZ LYS A 27 4.580 -7.231 2.164 1.00 0.00 N ATOM 0 H LYS A 27 1.821 -5.498 -4.228 1.00 0.00 H new ATOM 0 HA LYS A 27 0.379 -4.764 -1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.139 -7.272 -1.635 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.775 -6.646 -1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.851 -5.047 0.322 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.505 -6.166 0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.979 -7.133 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.393 -8.036 0.528 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.367 -6.691 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.856 -5.455 1.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.528 -6.817 2.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.052 -7.125 3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.668 -8.241 1.931 1.00 0.00 H new ATOM 368 N CYS A 28 2.071 -2.979 -1.576 1.00 0.00 N ATOM 369 CA CYS A 28 3.124 -1.944 -1.482 1.00 0.00 C ATOM 370 C CYS A 28 3.960 -2.120 -0.278 1.00 0.00 C ATOM 371 O CYS A 28 3.643 -2.845 0.644 1.00 0.00 O ATOM 372 CB CYS A 28 2.546 -0.543 -1.399 1.00 0.00 C ATOM 373 SG CYS A 28 3.043 0.656 -2.663 1.00 0.00 S ATOM 0 H CYS A 28 1.151 -2.722 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 28 3.716 -2.061 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.460 -0.627 -1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.809 -0.130 -0.425 1.00 0.00 H new ATOM 378 N ILE A 29 5.020 -1.439 -0.335 1.00 0.00 N ATOM 379 CA ILE A 29 5.947 -1.393 0.815 1.00 0.00 C ATOM 380 C ILE A 29 6.305 0.060 1.101 1.00 0.00 C ATOM 381 O ILE A 29 7.262 0.579 0.561 1.00 0.00 O ATOM 382 CB ILE A 29 7.219 -2.151 0.490 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.909 -3.574 -0.029 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.082 -2.236 1.750 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.563 -4.513 1.140 1.00 0.00 C ATOM 0 H ILE A 29 5.311 -0.889 -1.143 1.00 0.00 H new ATOM 0 HA ILE A 29 5.466 -1.848 1.681 1.00 0.00 H new ATOM 0 HB ILE A 29 7.752 -1.618 -0.297 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.077 -3.537 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.769 -3.964 -0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.000 -2.780 1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.330 -1.230 2.090 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.532 -2.758 2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.348 -5.510 0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.407 -4.564 1.828 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.689 -4.131 1.667 1.00 0.00 H new ATOM 397 N LEU A 30 5.537 0.694 1.944 1.00 0.00 N ATOM 398 CA LEU A 30 5.810 2.127 2.218 1.00 0.00 C ATOM 399 C LEU A 30 6.965 2.300 3.219 1.00 0.00 C ATOM 400 O LEU A 30 6.942 1.773 4.313 1.00 0.00 O ATOM 401 CB LEU A 30 4.535 2.807 2.703 1.00 0.00 C ATOM 402 CG LEU A 30 4.228 2.391 4.117 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.712 3.466 5.097 1.00 0.00 C ATOM 404 CD2 LEU A 30 2.709 2.232 4.264 1.00 0.00 C ATOM 0 H LEU A 30 4.747 0.288 2.445 1.00 0.00 H new ATOM 0 HA LEU A 30 6.128 2.607 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.650 3.890 2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.703 2.543 2.050 1.00 0.00 H new ATOM 0 HG LEU A 30 4.734 1.451 4.337 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.486 3.157 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.788 3.599 4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.206 4.408 4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.472 1.931 5.284 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.221 3.181 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.354 1.471 3.569 1.00 0.00 H new ATOM 416 N GLY A 31 7.976 3.027 2.810 1.00 0.00 N ATOM 417 CA GLY A 31 9.117 3.245 3.723 1.00 0.00 C ATOM 418 C GLY A 31 9.725 1.907 4.103 1.00 0.00 C ATOM 419 O GLY A 31 9.321 1.297 5.072 1.00 0.00 O ATOM 0 H GLY A 31 8.052 3.470 1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.866 3.873 3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.785 3.773 4.617 1.00 0.00 H new ATOM 423 N SER A 32 10.685 1.465 3.339 1.00 0.00 N ATOM 424 CA SER A 32 11.298 0.185 3.665 1.00 0.00 C ATOM 425 C SER A 32 12.064 0.338 4.934 1.00 0.00 C ATOM 426 O SER A 32 11.572 0.866 5.892 1.00 0.00 O ATOM 427 CB SER A 32 12.234 -0.244 2.527 1.00 0.00 C ATOM 428 OG SER A 32 11.367 -0.421 1.415 1.00 0.00 O ATOM 0 H SER A 32 11.056 1.941 2.516 1.00 0.00 H new ATOM 0 HA SER A 32 10.532 -0.580 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.991 0.514 2.326 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.763 -1.165 2.771 1.00 0.00 H new ATOM 0 HG SER A 32 11.890 -0.697 0.633 1.00 0.00 H new ATOM 434 N ASP A 33 13.268 0.018 4.851 1.00 0.00 N ATOM 435 CA ASP A 33 14.121 -0.002 6.070 1.00 0.00 C ATOM 436 C ASP A 33 14.421 1.416 6.468 1.00 0.00 C ATOM 437 O ASP A 33 15.538 1.887 6.392 1.00 0.00 O ATOM 438 CB ASP A 33 15.425 -0.740 5.765 1.00 0.00 C ATOM 439 CG ASP A 33 15.221 -2.238 5.989 1.00 0.00 C ATOM 440 OD1 ASP A 33 15.080 -2.598 7.146 1.00 0.00 O ATOM 441 OD2 ASP A 33 15.215 -2.939 4.990 1.00 0.00 O ATOM 0 H ASP A 33 13.742 -0.243 3.986 1.00 0.00 H new ATOM 0 HA ASP A 33 13.605 -0.513 6.883 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.730 -0.553 4.736 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.225 -0.370 6.407 1.00 0.00 H new ATOM 446 N GLY A 34 13.386 2.060 6.889 1.00 0.00 N ATOM 447 CA GLY A 34 13.493 3.473 7.259 1.00 0.00 C ATOM 448 C GLY A 34 13.771 4.264 6.004 1.00 0.00 C ATOM 449 O GLY A 34 14.367 5.323 6.061 1.00 0.00 O ATOM 0 H GLY A 34 12.455 1.656 6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 34 12.571 3.815 7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 34 14.293 3.617 7.985 1.00 0.00 H new ATOM 453 N GLU A 35 13.320 3.733 4.873 1.00 0.00 N ATOM 454 CA GLU A 35 13.617 4.400 3.607 1.00 0.00 C ATOM 455 C GLU A 35 12.371 4.891 2.902 1.00 0.00 C ATOM 456 O GLU A 35 11.493 5.498 3.481 1.00 0.00 O ATOM 457 CB GLU A 35 14.352 3.414 2.704 1.00 0.00 C ATOM 458 CG GLU A 35 15.443 2.703 3.512 1.00 0.00 C ATOM 459 CD GLU A 35 16.648 2.434 2.608 1.00 0.00 C ATOM 460 OE1 GLU A 35 17.484 3.321 2.542 1.00 0.00 O ATOM 461 OE2 GLU A 35 16.665 1.357 2.036 1.00 0.00 O ATOM 0 H GLU A 35 12.769 2.877 4.802 1.00 0.00 H new ATOM 0 HA GLU A 35 14.230 5.275 3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.652 2.685 2.297 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.794 3.939 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.741 3.318 4.361 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.060 1.766 3.915 1.00 0.00 H new ATOM 468 N LYS A 36 12.363 4.617 1.661 1.00 0.00 N ATOM 469 CA LYS A 36 11.287 5.114 0.762 1.00 0.00 C ATOM 470 C LYS A 36 10.128 4.121 0.582 1.00 0.00 C ATOM 471 O LYS A 36 10.152 3.011 1.078 1.00 0.00 O ATOM 472 CB LYS A 36 11.904 5.397 -0.610 1.00 0.00 C ATOM 473 CG LYS A 36 12.552 6.785 -0.596 1.00 0.00 C ATOM 474 CD LYS A 36 13.178 7.075 -1.977 1.00 0.00 C ATOM 475 CE LYS A 36 14.586 6.451 -2.074 1.00 0.00 C ATOM 476 NZ LYS A 36 14.495 4.984 -2.315 1.00 0.00 N ATOM 0 H LYS A 36 13.073 4.051 1.197 1.00 0.00 H new ATOM 0 HA LYS A 36 10.868 6.009 1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.648 4.638 -0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.138 5.348 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.807 7.543 -0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 36 13.317 6.833 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.540 6.672 -2.764 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.239 8.152 -2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 36 15.144 6.924 -2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 36 15.137 6.640 -1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.226 4.698 -2.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.640 4.475 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.556 4.752 -2.696 1.00 0.00 H new ATOM 490 N ASN A 37 9.130 4.572 -0.146 1.00 0.00 N ATOM 491 CA ASN A 37 7.955 3.709 -0.455 1.00 0.00 C ATOM 492 C ASN A 37 8.036 3.192 -1.899 1.00 0.00 C ATOM 493 O ASN A 37 8.626 3.827 -2.752 1.00 0.00 O ATOM 494 CB ASN A 37 6.697 4.575 -0.345 1.00 0.00 C ATOM 495 CG ASN A 37 6.678 5.289 1.003 1.00 0.00 C ATOM 496 OD1 ASN A 37 7.589 5.172 1.795 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.665 6.047 1.296 1.00 0.00 N ATOM 0 H ASN A 37 9.085 5.512 -0.540 1.00 0.00 H new ATOM 0 HA ASN A 37 7.935 2.865 0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.675 5.305 -1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.807 3.955 -0.451 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.638 6.540 2.188 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.896 6.149 0.634 1.00 0.00 H new ATOM 504 N GLN A 38 7.445 2.055 -2.144 1.00 0.00 N ATOM 505 CA GLN A 38 7.418 1.535 -3.534 1.00 0.00 C ATOM 506 C GLN A 38 6.329 0.470 -3.684 1.00 0.00 C ATOM 507 O GLN A 38 5.938 -0.157 -2.718 1.00 0.00 O ATOM 508 CB GLN A 38 8.779 0.930 -3.891 1.00 0.00 C ATOM 509 CG GLN A 38 8.764 0.501 -5.365 1.00 0.00 C ATOM 510 CD GLN A 38 10.189 0.573 -5.924 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.837 1.602 -5.872 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.713 -0.491 -6.468 1.00 0.00 N ATOM 0 H GLN A 38 6.984 1.470 -1.447 1.00 0.00 H new ATOM 0 HA GLN A 38 7.200 2.362 -4.210 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.572 1.658 -3.719 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.989 0.073 -3.251 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.375 -0.513 -5.457 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.102 1.150 -5.939 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.176 -1.357 -6.515 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.660 -0.457 -6.846 1.00 0.00 H new ATOM 521 N CYS A 39 5.866 0.284 -4.899 1.00 0.00 N ATOM 522 CA CYS A 39 4.801 -0.739 -5.135 1.00 0.00 C ATOM 523 C CYS A 39 5.316 -2.007 -5.761 1.00 0.00 C ATOM 524 O CYS A 39 5.884 -1.995 -6.836 1.00 0.00 O ATOM 525 CB CYS A 39 3.712 -0.176 -6.026 1.00 0.00 C ATOM 526 SG CYS A 39 2.011 -0.296 -5.405 1.00 0.00 S ATOM 0 H CYS A 39 6.177 0.791 -5.728 1.00 0.00 H new ATOM 0 HA CYS A 39 4.409 -0.987 -4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.933 0.875 -6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.760 -0.687 -6.988 1.00 0.00 H new ATOM 531 N VAL A 40 5.107 -3.092 -5.055 1.00 0.00 N ATOM 532 CA VAL A 40 5.454 -4.419 -5.641 1.00 0.00 C ATOM 533 C VAL A 40 4.302 -5.392 -5.471 1.00 0.00 C ATOM 534 O VAL A 40 3.448 -5.222 -4.640 1.00 0.00 O ATOM 535 CB VAL A 40 6.686 -4.974 -4.958 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.512 -4.850 -3.448 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.873 -6.445 -5.329 1.00 0.00 C ATOM 0 H VAL A 40 4.717 -3.115 -4.113 1.00 0.00 H new ATOM 0 HA VAL A 40 5.652 -4.288 -6.705 1.00 0.00 H new ATOM 0 HB VAL A 40 7.563 -4.414 -5.281 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.394 -5.247 -2.946 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.384 -3.801 -3.181 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.633 -5.413 -3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.762 -6.835 -4.833 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.000 -7.014 -5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.991 -6.536 -6.409 1.00 0.00 H new ATOM 547 N THR A 41 4.313 -6.381 -6.280 1.00 0.00 N ATOM 548 CA THR A 41 3.274 -7.389 -6.232 1.00 0.00 C ATOM 549 C THR A 41 3.558 -8.448 -5.158 1.00 0.00 C ATOM 550 O THR A 41 4.689 -8.822 -4.935 1.00 0.00 O ATOM 551 CB THR A 41 3.248 -8.045 -7.585 1.00 0.00 C ATOM 552 OG1 THR A 41 4.224 -7.350 -8.349 1.00 0.00 O ATOM 553 CG2 THR A 41 1.920 -7.821 -8.315 1.00 0.00 C ATOM 0 H THR A 41 5.025 -6.533 -6.995 1.00 0.00 H new ATOM 0 HA THR A 41 2.320 -6.925 -5.981 1.00 0.00 H new ATOM 0 HB THR A 41 3.411 -9.117 -7.470 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.264 -7.729 -9.252 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.951 -8.314 -9.287 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.105 -8.237 -7.723 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.758 -6.752 -8.455 1.00 0.00 H new ATOM 561 N GLY A 42 2.515 -8.917 -4.525 1.00 0.00 N ATOM 562 CA GLY A 42 2.705 -9.950 -3.466 1.00 0.00 C ATOM 563 C GLY A 42 1.697 -10.643 -2.542 1.00 0.00 C ATOM 564 O GLY A 42 0.737 -11.232 -2.997 1.00 0.00 O ATOM 0 H GLY A 42 1.550 -8.633 -4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.207 -10.770 -3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.432 -9.506 -2.786 1.00 0.00 H new ATOM 568 N GLU A 43 1.949 -10.558 -1.259 1.00 0.00 N ATOM 569 CA GLU A 43 1.025 -11.198 -0.271 1.00 0.00 C ATOM 570 C GLU A 43 0.667 -10.201 0.836 1.00 0.00 C ATOM 571 O GLU A 43 1.496 -9.870 1.663 1.00 0.00 O ATOM 572 CB GLU A 43 1.733 -12.406 0.363 1.00 0.00 C ATOM 573 CG GLU A 43 1.445 -13.671 -0.458 1.00 0.00 C ATOM 574 CD GLU A 43 2.027 -14.884 0.271 1.00 0.00 C ATOM 575 OE1 GLU A 43 3.161 -14.763 0.702 1.00 0.00 O ATOM 576 OE2 GLU A 43 1.303 -15.863 0.357 1.00 0.00 O ATOM 0 H GLU A 43 2.751 -10.075 -0.854 1.00 0.00 H new ATOM 0 HA GLU A 43 0.115 -11.513 -0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.807 -12.227 0.407 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.391 -12.542 1.389 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.371 -13.794 -0.595 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.885 -13.583 -1.452 1.00 0.00 H new ATOM 583 N GLY A 44 -0.554 -9.744 0.833 1.00 0.00 N ATOM 584 CA GLY A 44 -0.965 -8.766 1.885 1.00 0.00 C ATOM 585 C GLY A 44 -2.484 -8.760 2.063 1.00 0.00 C ATOM 586 O GLY A 44 -3.164 -9.678 1.649 1.00 0.00 O ATOM 0 H GLY A 44 -1.277 -9.999 0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.485 -9.020 2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.623 -7.768 1.612 1.00 0.00 H new ATOM 590 N THR A 45 -2.980 -7.716 2.683 1.00 0.00 N ATOM 591 CA THR A 45 -4.448 -7.633 2.919 1.00 0.00 C ATOM 592 C THR A 45 -4.935 -6.162 2.789 1.00 0.00 C ATOM 593 O THR A 45 -4.168 -5.238 2.978 1.00 0.00 O ATOM 594 CB THR A 45 -4.712 -8.165 4.333 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.695 -9.176 4.169 1.00 0.00 O ATOM 596 CG2 THR A 45 -5.363 -7.125 5.257 1.00 0.00 C ATOM 0 H THR A 45 -2.435 -6.927 3.031 1.00 0.00 H new ATOM 0 HA THR A 45 -4.991 -8.223 2.181 1.00 0.00 H new ATOM 0 HB THR A 45 -3.764 -8.478 4.771 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.913 -9.565 5.042 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.524 -7.563 6.242 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.708 -6.258 5.348 1.00 0.00 H new ATOM 0 HG23 THR A 45 -6.320 -6.814 4.838 1.00 0.00 H new ATOM 604 N PRO A 46 -6.215 -5.979 2.469 1.00 0.00 N ATOM 605 CA PRO A 46 -6.820 -4.634 2.418 1.00 0.00 C ATOM 606 C PRO A 46 -6.613 -3.876 3.743 1.00 0.00 C ATOM 607 O PRO A 46 -6.554 -4.478 4.796 1.00 0.00 O ATOM 608 CB PRO A 46 -8.322 -4.896 2.204 1.00 0.00 C ATOM 609 CG PRO A 46 -8.511 -6.427 2.014 1.00 0.00 C ATOM 610 CD PRO A 46 -7.135 -7.081 2.136 1.00 0.00 C ATOM 0 HA PRO A 46 -6.373 -4.023 1.634 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.898 -4.543 3.059 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.684 -4.354 1.330 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.192 -6.825 2.766 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.951 -6.641 1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.130 -7.847 2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.846 -7.568 1.205 1.00 0.00 H new ATOM 618 N GLU A 47 -6.505 -2.567 3.667 1.00 0.00 N ATOM 619 CA GLU A 47 -6.333 -1.784 4.897 1.00 0.00 C ATOM 620 C GLU A 47 -7.685 -1.495 5.616 1.00 0.00 C ATOM 621 O GLU A 47 -7.734 -1.504 6.830 1.00 0.00 O ATOM 622 CB GLU A 47 -5.614 -0.466 4.567 1.00 0.00 C ATOM 623 CG GLU A 47 -5.539 0.386 5.824 1.00 0.00 C ATOM 624 CD GLU A 47 -6.620 1.470 5.766 1.00 0.00 C ATOM 625 OE1 GLU A 47 -6.332 2.491 5.164 1.00 0.00 O ATOM 626 OE2 GLU A 47 -7.673 1.217 6.329 1.00 0.00 O ATOM 0 H GLU A 47 -6.530 -2.026 2.803 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.731 -2.377 5.585 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.612 -0.668 4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.149 0.068 3.782 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.679 -0.236 6.708 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.553 0.843 5.909 1.00 0.00 H new ATOM 633 N PRO A 48 -8.768 -1.242 4.869 1.00 0.00 N ATOM 634 CA PRO A 48 -10.051 -0.911 5.505 1.00 0.00 C ATOM 635 C PRO A 48 -10.540 -2.064 6.384 1.00 0.00 C ATOM 636 O PRO A 48 -10.400 -3.218 6.033 1.00 0.00 O ATOM 637 CB PRO A 48 -11.032 -0.676 4.346 1.00 0.00 C ATOM 638 CG PRO A 48 -10.227 -0.801 3.021 1.00 0.00 C ATOM 639 CD PRO A 48 -8.808 -1.271 3.389 1.00 0.00 C ATOM 0 HA PRO A 48 -9.961 -0.039 6.152 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -11.841 -1.406 4.374 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.490 0.310 4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -10.705 -1.512 2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -10.192 0.156 2.501 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -8.613 -2.274 3.008 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -8.051 -0.614 2.960 1.00 0.00 H new ATOM 647 N GLN A 49 -11.104 -1.724 7.511 1.00 0.00 N ATOM 648 CA GLN A 49 -11.604 -2.787 8.431 1.00 0.00 C ATOM 649 C GLN A 49 -12.986 -3.271 7.989 1.00 0.00 C ATOM 650 O GLN A 49 -13.462 -4.200 8.620 1.00 0.00 O ATOM 651 CB GLN A 49 -11.700 -2.212 9.845 1.00 0.00 C ATOM 652 CG GLN A 49 -12.896 -1.262 9.924 1.00 0.00 C ATOM 653 CD GLN A 49 -14.143 -2.052 10.326 1.00 0.00 C ATOM 654 OE1 GLN A 49 -14.203 -2.641 11.387 1.00 0.00 O ATOM 655 NE2 GLN A 49 -15.159 -2.089 9.508 1.00 0.00 N ATOM 0 H GLN A 49 -11.240 -0.766 7.833 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.914 -3.631 8.410 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -11.812 -3.018 10.571 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.782 -1.681 10.097 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.701 -0.473 10.651 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.054 -0.776 8.961 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -15.114 -1.596 8.616 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.998 -2.611 9.761 1.00 0.00 H new TER 664 GLN A 49