USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 256 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 140:sc= 0.711 USER MOD Single : A 7 THR OG1 : rot -67:sc= 0.958 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0252 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.271 F(o=-1.4,f=-0.27) USER MOD Single : A 12 ASN : amide:sc= -8.94! C(o=-8.9!,f=-19!) USER MOD Single : A 19 SER OG : rot 55:sc= 0.684! 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) USER MOD Single : A 26 ASN :FLIP amide:sc= -2! C(o=-4.5!,f=-2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.63! C(o=-1.6!,f=-1.8!) USER MOD Single : A 38 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.13) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.329 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.705 6.007 -4.264 1.00 0.00 N ATOM 20 CA VAL A 2 -10.361 5.868 -3.665 1.00 0.00 C ATOM 21 C VAL A 2 -10.436 5.087 -2.351 1.00 0.00 C ATOM 22 O VAL A 2 -11.434 4.462 -2.052 1.00 0.00 O ATOM 23 CB VAL A 2 -9.826 7.274 -3.399 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.303 7.299 -3.586 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.465 8.243 -4.395 1.00 0.00 C ATOM 0 HA VAL A 2 -9.704 5.323 -4.343 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.068 7.566 -2.377 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.929 8.305 -3.395 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.839 6.601 -2.889 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.057 7.009 -4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.090 9.250 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.213 7.939 -5.411 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.548 8.231 -4.271 1.00 0.00 H new ATOM 35 N TYR A 3 -9.373 5.141 -1.597 1.00 0.00 N ATOM 36 CA TYR A 3 -9.339 4.402 -0.303 1.00 0.00 C ATOM 37 C TYR A 3 -8.701 5.274 0.779 1.00 0.00 C ATOM 38 O TYR A 3 -8.560 6.469 0.611 1.00 0.00 O ATOM 39 CB TYR A 3 -8.520 3.118 -0.501 1.00 0.00 C ATOM 40 CG TYR A 3 -9.442 2.021 -1.036 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.702 1.924 -2.388 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.038 1.123 -0.174 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.545 0.943 -2.871 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.880 0.141 -0.657 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.140 0.044 -2.009 1.00 0.00 C ATOM 46 OH TYR A 3 -11.985 -0.934 -2.493 1.00 0.00 O ATOM 0 H TYR A 3 -8.527 5.665 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.352 4.151 0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.702 3.296 -1.199 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.072 2.807 0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.243 2.621 -3.073 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.844 1.189 0.886 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.740 0.879 -3.931 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.339 -0.556 0.028 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.314 -1.480 -1.749 1.00 0.00 H new ATOM 56 N THR A 4 -8.328 4.662 1.863 1.00 0.00 N ATOM 57 CA THR A 4 -7.705 5.444 2.960 1.00 0.00 C ATOM 58 C THR A 4 -6.198 5.399 2.813 1.00 0.00 C ATOM 59 O THR A 4 -5.678 4.622 2.050 1.00 0.00 O ATOM 60 CB THR A 4 -8.103 4.830 4.302 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.217 3.439 4.052 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.503 5.273 4.715 1.00 0.00 C ATOM 0 H THR A 4 -8.426 3.662 2.037 1.00 0.00 H new ATOM 0 HA THR A 4 -8.045 6.479 2.915 1.00 0.00 H new ATOM 0 HB THR A 4 -7.381 5.113 5.068 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.842 2.939 4.807 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.760 4.821 5.673 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.529 6.359 4.807 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.222 4.956 3.960 1.00 0.00 H new ATOM 70 N ASP A 5 -5.518 6.227 3.534 1.00 0.00 N ATOM 71 CA ASP A 5 -4.064 6.209 3.428 1.00 0.00 C ATOM 72 C ASP A 5 -3.490 5.148 4.349 1.00 0.00 C ATOM 73 O ASP A 5 -3.995 4.914 5.430 1.00 0.00 O ATOM 74 CB ASP A 5 -3.541 7.555 3.860 1.00 0.00 C ATOM 75 CG ASP A 5 -4.678 8.581 3.822 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.386 8.568 2.829 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.772 9.320 4.790 1.00 0.00 O ATOM 0 H ASP A 5 -5.909 6.908 4.185 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.775 5.990 2.400 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.128 7.491 4.867 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.730 7.870 3.203 1.00 0.00 H new ATOM 82 N CYS A 6 -2.449 4.534 3.907 1.00 0.00 N ATOM 83 CA CYS A 6 -1.787 3.525 4.753 1.00 0.00 C ATOM 84 C CYS A 6 -1.057 4.187 5.892 1.00 0.00 C ATOM 85 O CYS A 6 -1.075 5.390 6.059 1.00 0.00 O ATOM 86 CB CYS A 6 -0.728 2.790 3.924 1.00 0.00 C ATOM 87 SG CYS A 6 -1.080 1.114 3.397 1.00 0.00 S ATOM 0 H CYS A 6 -2.024 4.686 2.992 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.552 2.846 5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.531 3.385 3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.194 2.770 4.504 1.00 0.00 H new ATOM 92 N THR A 7 -0.438 3.368 6.643 1.00 0.00 N ATOM 93 CA THR A 7 0.386 3.863 7.775 1.00 0.00 C ATOM 94 C THR A 7 1.382 2.795 8.172 1.00 0.00 C ATOM 95 O THR A 7 1.959 2.830 9.237 1.00 0.00 O ATOM 96 CB THR A 7 -0.522 4.202 8.958 1.00 0.00 C ATOM 97 OG1 THR A 7 0.362 4.579 10.005 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.243 2.957 9.480 1.00 0.00 C ATOM 0 H THR A 7 -0.457 2.354 6.534 1.00 0.00 H new ATOM 0 HA THR A 7 0.925 4.761 7.474 1.00 0.00 H new ATOM 0 HB THR A 7 -1.251 4.956 8.660 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.884 3.800 10.289 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.880 3.231 10.321 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.855 2.530 8.685 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.508 2.221 9.807 1.00 0.00 H new ATOM 106 N GLU A 8 1.576 1.889 7.270 1.00 0.00 N ATOM 107 CA GLU A 8 2.496 0.751 7.532 1.00 0.00 C ATOM 108 C GLU A 8 2.884 0.083 6.224 1.00 0.00 C ATOM 109 O GLU A 8 2.470 0.499 5.160 1.00 0.00 O ATOM 110 CB GLU A 8 1.774 -0.292 8.417 1.00 0.00 C ATOM 111 CG GLU A 8 2.013 -0.007 9.910 1.00 0.00 C ATOM 112 CD GLU A 8 1.613 -1.241 10.722 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.512 -1.712 10.484 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.430 -1.643 11.533 1.00 0.00 O ATOM 0 H GLU A 8 1.134 1.883 6.351 1.00 0.00 H new ATOM 0 HA GLU A 8 3.389 1.126 8.032 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.705 -0.275 8.206 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.132 -1.292 8.172 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.061 0.235 10.084 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.430 0.858 10.227 1.00 0.00 H new ATOM 121 N SER A 9 3.665 -0.949 6.335 1.00 0.00 N ATOM 122 CA SER A 9 4.104 -1.665 5.135 1.00 0.00 C ATOM 123 C SER A 9 3.237 -2.902 4.909 1.00 0.00 C ATOM 124 O SER A 9 2.503 -3.323 5.781 1.00 0.00 O ATOM 125 CB SER A 9 5.540 -2.110 5.373 1.00 0.00 C ATOM 126 OG SER A 9 6.000 -1.264 6.417 1.00 0.00 O ATOM 0 H SER A 9 4.015 -1.323 7.217 1.00 0.00 H new ATOM 0 HA SER A 9 4.024 -1.018 4.262 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.589 -3.160 5.661 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.146 -1.998 4.474 1.00 0.00 H new ATOM 0 HG SER A 9 6.929 -1.489 6.635 1.00 0.00 H new ATOM 132 N GLY A 10 3.348 -3.452 3.744 1.00 0.00 N ATOM 133 CA GLY A 10 2.589 -4.721 3.444 1.00 0.00 C ATOM 134 C GLY A 10 1.132 -4.468 2.992 1.00 0.00 C ATOM 135 O GLY A 10 0.660 -5.098 2.066 1.00 0.00 O ATOM 0 H GLY A 10 3.922 -3.095 2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.113 -5.274 2.665 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.582 -5.351 4.333 1.00 0.00 H new ATOM 139 N GLN A 11 0.454 -3.577 3.661 1.00 0.00 N ATOM 140 CA GLN A 11 -0.990 -3.313 3.306 1.00 0.00 C ATOM 141 C GLN A 11 -1.164 -3.131 1.779 1.00 0.00 C ATOM 142 O GLN A 11 -0.197 -3.176 1.047 1.00 0.00 O ATOM 143 CB GLN A 11 -1.429 -2.056 4.038 1.00 0.00 C ATOM 144 CG GLN A 11 -1.844 -2.431 5.462 1.00 0.00 C ATOM 145 CD GLN A 11 -1.952 -1.162 6.307 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.002 -0.270 6.236 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -2.902 -0.970 7.039 1.00 0.00 N flip ATOM 0 H GLN A 11 0.823 -3.020 4.432 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.603 -4.164 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.616 -1.330 4.061 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.261 -1.586 3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.800 -2.955 5.449 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.113 -3.112 5.899 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.648 -1.663 7.099 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.954 -0.116 7.594 1.00 0.00 H new ATOM 156 N ASN A 12 -2.401 -2.917 1.321 1.00 0.00 N ATOM 157 CA ASN A 12 -2.601 -2.822 -0.170 1.00 0.00 C ATOM 158 C ASN A 12 -3.663 -1.818 -0.599 1.00 0.00 C ATOM 159 O ASN A 12 -3.377 -0.914 -1.338 1.00 0.00 O ATOM 160 CB ASN A 12 -2.942 -4.239 -0.702 1.00 0.00 C ATOM 161 CG ASN A 12 -4.338 -4.289 -1.358 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.683 -3.484 -2.201 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.160 -5.241 -1.011 1.00 0.00 N ATOM 0 H ASN A 12 -3.238 -2.810 1.894 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.673 -2.447 -0.601 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.189 -4.545 -1.428 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.901 -4.954 0.119 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.080 -5.304 -1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.882 -5.923 -0.305 1.00 0.00 H new ATOM 170 N LEU A 13 -4.848 -1.981 -0.172 1.00 0.00 N ATOM 171 CA LEU A 13 -5.882 -1.042 -0.670 1.00 0.00 C ATOM 172 C LEU A 13 -5.773 0.319 0.032 1.00 0.00 C ATOM 173 O LEU A 13 -6.749 0.866 0.504 1.00 0.00 O ATOM 174 CB LEU A 13 -7.296 -1.635 -0.455 1.00 0.00 C ATOM 175 CG LEU A 13 -7.720 -2.483 -1.676 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.110 -3.091 -1.397 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.805 -1.601 -2.940 1.00 0.00 C ATOM 0 H LEU A 13 -5.160 -2.698 0.483 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.716 -0.893 -1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.305 -2.251 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.014 -0.830 -0.297 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.982 -3.268 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.422 -3.692 -2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.060 -3.721 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.831 -2.290 -1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.105 -2.213 -3.791 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.540 -0.811 -2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.830 -1.155 -3.139 1.00 0.00 H new ATOM 189 N CYS A 14 -4.573 0.830 0.089 1.00 0.00 N ATOM 190 CA CYS A 14 -4.366 2.175 0.671 1.00 0.00 C ATOM 191 C CYS A 14 -3.688 3.040 -0.351 1.00 0.00 C ATOM 192 O CYS A 14 -3.707 2.738 -1.521 1.00 0.00 O ATOM 193 CB CYS A 14 -3.424 2.065 1.854 1.00 0.00 C ATOM 194 SG CYS A 14 -1.813 1.345 1.549 1.00 0.00 S ATOM 0 H CYS A 14 -3.728 0.367 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.327 2.592 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.276 3.065 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.918 1.475 2.626 1.00 0.00 H new ATOM 199 N LEU A 15 -3.088 4.090 0.117 1.00 0.00 N ATOM 200 CA LEU A 15 -2.321 4.961 -0.792 1.00 0.00 C ATOM 201 C LEU A 15 -0.852 4.784 -0.498 1.00 0.00 C ATOM 202 O LEU A 15 -0.369 5.200 0.536 1.00 0.00 O ATOM 203 CB LEU A 15 -2.732 6.398 -0.577 1.00 0.00 C ATOM 204 CG LEU A 15 -4.241 6.471 -0.744 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.716 7.886 -0.476 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.630 6.063 -2.163 1.00 0.00 C ATOM 0 H LEU A 15 -3.098 4.381 1.095 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.518 4.696 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.439 6.736 0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.235 7.051 -1.295 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.710 5.789 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.798 7.935 -0.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.451 8.172 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.241 8.569 -1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.713 6.118 -2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.157 6.737 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.298 5.042 -2.352 1.00 0.00 H new ATOM 218 N CYS A 16 -0.173 4.174 -1.420 1.00 0.00 N ATOM 219 CA CYS A 16 1.282 3.873 -1.182 1.00 0.00 C ATOM 220 C CYS A 16 2.143 4.597 -2.198 1.00 0.00 C ATOM 221 O CYS A 16 3.332 4.365 -2.299 1.00 0.00 O ATOM 222 CB CYS A 16 1.521 2.364 -1.269 1.00 0.00 C ATOM 223 SG CYS A 16 0.164 1.271 -0.724 1.00 0.00 S ATOM 0 H CYS A 16 -0.544 3.869 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 16 1.555 4.220 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.757 2.119 -2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.404 2.127 -0.676 1.00 0.00 H new ATOM 228 N GLU A 17 1.518 5.456 -2.927 1.00 0.00 N ATOM 229 CA GLU A 17 2.261 6.270 -3.911 1.00 0.00 C ATOM 230 C GLU A 17 1.667 7.677 -3.907 1.00 0.00 C ATOM 231 O GLU A 17 1.148 8.147 -4.902 1.00 0.00 O ATOM 232 CB GLU A 17 2.114 5.643 -5.301 1.00 0.00 C ATOM 233 CG GLU A 17 3.205 4.587 -5.496 1.00 0.00 C ATOM 234 CD GLU A 17 2.866 3.728 -6.717 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.133 4.237 -7.551 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.360 2.615 -6.749 1.00 0.00 O ATOM 0 H GLU A 17 0.514 5.634 -2.886 1.00 0.00 H new ATOM 0 HA GLU A 17 3.320 6.312 -3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.129 5.189 -5.406 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.194 6.412 -6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.173 5.069 -5.634 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.284 3.961 -4.607 1.00 0.00 H new ATOM 243 N GLY A 18 1.737 8.311 -2.770 1.00 0.00 N ATOM 244 CA GLY A 18 1.137 9.663 -2.651 1.00 0.00 C ATOM 245 C GLY A 18 -0.374 9.530 -2.458 1.00 0.00 C ATOM 246 O GLY A 18 -0.832 9.154 -1.395 1.00 0.00 O ATOM 0 H GLY A 18 2.181 7.952 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.577 10.196 -1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.351 10.248 -3.545 1.00 0.00 H new ATOM 250 N SER A 19 -1.112 9.833 -3.493 1.00 0.00 N ATOM 251 CA SER A 19 -2.584 9.719 -3.413 1.00 0.00 C ATOM 252 C SER A 19 -3.048 8.566 -4.251 1.00 0.00 C ATOM 253 O SER A 19 -4.215 8.229 -4.301 1.00 0.00 O ATOM 254 CB SER A 19 -3.188 10.990 -3.947 1.00 0.00 C ATOM 255 OG SER A 19 -4.020 10.560 -5.015 1.00 0.00 O ATOM 0 H SER A 19 -0.750 10.155 -4.391 1.00 0.00 H new ATOM 0 HA SER A 19 -2.888 9.556 -2.379 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.762 11.511 -3.180 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.420 11.681 -4.294 1.00 0.00 H new ATOM 0 HG SER A 19 -4.649 9.884 -4.688 1.00 0.00 H new ATOM 261 N ASN A 20 -2.113 7.997 -4.880 1.00 0.00 N ATOM 262 CA ASN A 20 -2.408 6.851 -5.788 1.00 0.00 C ATOM 263 C ASN A 20 -2.555 5.541 -5.007 1.00 0.00 C ATOM 264 O ASN A 20 -1.743 5.217 -4.138 1.00 0.00 O ATOM 265 CB ASN A 20 -1.266 6.710 -6.794 1.00 0.00 C ATOM 266 CG ASN A 20 -1.598 7.520 -8.050 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.109 6.998 -9.021 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.326 8.797 -8.070 1.00 0.00 N ATOM 0 H ASN A 20 -1.129 8.261 -4.822 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.350 7.050 -6.299 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.333 7.064 -6.355 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.120 5.661 -7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.543 9.352 -8.898 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.897 9.240 -7.257 1.00 0.00 H new ATOM 275 N VAL A 21 -3.593 4.806 -5.328 1.00 0.00 N ATOM 276 CA VAL A 21 -3.792 3.516 -4.648 1.00 0.00 C ATOM 277 C VAL A 21 -2.741 2.542 -5.093 1.00 0.00 C ATOM 278 O VAL A 21 -2.352 2.518 -6.244 1.00 0.00 O ATOM 279 CB VAL A 21 -5.179 2.942 -4.968 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.139 1.401 -4.919 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.185 3.418 -3.928 1.00 0.00 C ATOM 0 H VAL A 21 -4.296 5.051 -6.025 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.716 3.679 -3.573 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.469 3.279 -5.963 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.128 1.004 -5.147 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.422 1.032 -5.652 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.839 1.076 -3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.168 3.008 -4.159 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.874 3.080 -2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.234 4.507 -3.940 1.00 0.00 H new ATOM 291 N CYS A 22 -2.301 1.762 -4.177 1.00 0.00 N ATOM 292 CA CYS A 22 -1.306 0.729 -4.532 1.00 0.00 C ATOM 293 C CYS A 22 -1.571 -0.521 -3.730 1.00 0.00 C ATOM 294 O CYS A 22 -1.534 -0.495 -2.534 1.00 0.00 O ATOM 295 CB CYS A 22 0.079 1.241 -4.229 1.00 0.00 C ATOM 296 SG CYS A 22 1.284 1.206 -5.561 1.00 0.00 S ATOM 0 H CYS A 22 -2.581 1.787 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.382 0.499 -5.595 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.011 2.271 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.479 0.660 -3.398 1.00 0.00 H new ATOM 301 N GLY A 23 -1.834 -1.593 -4.406 1.00 0.00 N ATOM 302 CA GLY A 23 -2.130 -2.849 -3.679 1.00 0.00 C ATOM 303 C GLY A 23 -2.983 -4.045 -4.077 1.00 0.00 C ATOM 304 O GLY A 23 -2.630 -5.175 -3.818 1.00 0.00 O ATOM 0 H GLY A 23 -1.857 -1.656 -5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.150 -3.275 -3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.551 -2.520 -2.729 1.00 0.00 H new ATOM 308 N GLN A 24 -4.093 -3.779 -4.698 1.00 0.00 N ATOM 309 CA GLN A 24 -4.961 -4.892 -5.109 1.00 0.00 C ATOM 310 C GLN A 24 -4.205 -5.838 -6.025 1.00 0.00 C ATOM 311 O GLN A 24 -3.822 -5.482 -7.121 1.00 0.00 O ATOM 312 CB GLN A 24 -6.183 -4.332 -5.835 1.00 0.00 C ATOM 313 CG GLN A 24 -7.106 -5.487 -6.215 1.00 0.00 C ATOM 314 CD GLN A 24 -8.436 -4.929 -6.720 1.00 0.00 C ATOM 315 OE1 GLN A 24 -9.456 -5.032 -6.068 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.471 -4.327 -7.879 1.00 0.00 N ATOM 0 H GLN A 24 -4.429 -2.845 -4.934 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.280 -5.445 -4.226 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.710 -3.624 -5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.874 -3.787 -6.727 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.640 -6.101 -6.986 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.274 -6.132 -5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.619 -4.236 -8.433 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.350 -3.948 -8.230 1.00 0.00 H new ATOM 325 N GLY A 25 -4.011 -7.034 -5.554 1.00 0.00 N ATOM 326 CA GLY A 25 -3.253 -8.015 -6.357 1.00 0.00 C ATOM 327 C GLY A 25 -1.759 -7.837 -6.102 1.00 0.00 C ATOM 328 O GLY A 25 -0.985 -8.753 -6.294 1.00 0.00 O ATOM 0 H GLY A 25 -4.345 -7.370 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.559 -9.028 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.470 -7.879 -7.416 1.00 0.00 H new ATOM 332 N ASN A 26 -1.391 -6.651 -5.668 1.00 0.00 N ATOM 333 CA ASN A 26 0.022 -6.377 -5.384 1.00 0.00 C ATOM 334 C ASN A 26 0.191 -6.104 -3.887 1.00 0.00 C ATOM 335 O ASN A 26 -0.717 -6.342 -3.115 1.00 0.00 O ATOM 336 CB ASN A 26 0.419 -5.151 -6.170 1.00 0.00 C ATOM 337 CG ASN A 26 -0.758 -4.678 -7.034 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.345 -5.529 -7.835 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -1.147 -3.529 -6.992 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.026 -5.870 -5.503 1.00 0.00 H new ATOM 0 HA ASN A 26 0.645 -7.227 -5.663 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.724 -4.356 -5.490 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.278 -5.377 -6.802 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.694 -2.860 -6.370 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.927 -3.233 -7.579 1.00 0.00 H new ATOM 346 N LYS A 27 1.338 -5.628 -3.494 1.00 0.00 N ATOM 347 CA LYS A 27 1.534 -5.350 -2.041 1.00 0.00 C ATOM 348 C LYS A 27 2.491 -4.167 -1.856 1.00 0.00 C ATOM 349 O LYS A 27 3.499 -4.082 -2.516 1.00 0.00 O ATOM 350 CB LYS A 27 2.107 -6.627 -1.396 1.00 0.00 C ATOM 351 CG LYS A 27 3.055 -6.276 -0.250 1.00 0.00 C ATOM 352 CD LYS A 27 3.403 -7.556 0.519 1.00 0.00 C ATOM 353 CE LYS A 27 4.663 -7.312 1.350 1.00 0.00 C ATOM 354 NZ LYS A 27 4.516 -7.907 2.708 1.00 0.00 N ATOM 0 H LYS A 27 2.134 -5.422 -4.098 1.00 0.00 H new ATOM 0 HA LYS A 27 0.589 -5.084 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.293 -7.249 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.637 -7.213 -2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.961 -5.813 -0.640 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.588 -5.551 0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.575 -7.843 1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.564 -8.380 -0.176 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.527 -7.747 0.848 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.849 -6.241 1.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.381 -7.732 3.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.704 -7.473 3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.361 -8.932 2.623 1.00 0.00 H new ATOM 368 N CYS A 28 2.159 -3.269 -0.967 1.00 0.00 N ATOM 369 CA CYS A 28 3.069 -2.119 -0.757 1.00 0.00 C ATOM 370 C CYS A 28 3.999 -2.359 0.392 1.00 0.00 C ATOM 371 O CYS A 28 3.708 -3.110 1.298 1.00 0.00 O ATOM 372 CB CYS A 28 2.294 -0.884 -0.420 1.00 0.00 C ATOM 373 SG CYS A 28 0.710 -0.631 -1.206 1.00 0.00 S ATOM 0 H CYS A 28 1.317 -3.284 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 28 3.627 -1.998 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.134 -0.877 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.922 -0.024 -0.655 1.00 0.00 H new ATOM 378 N ILE A 29 5.102 -1.716 0.313 1.00 0.00 N ATOM 379 CA ILE A 29 6.069 -1.766 1.440 1.00 0.00 C ATOM 380 C ILE A 29 6.618 -0.358 1.718 1.00 0.00 C ATOM 381 O ILE A 29 7.047 0.334 0.816 1.00 0.00 O ATOM 382 CB ILE A 29 7.208 -2.707 1.064 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.742 -4.176 1.165 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.418 -2.488 1.979 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.325 -4.530 2.612 1.00 0.00 C ATOM 0 H ILE A 29 5.391 -1.149 -0.484 1.00 0.00 H new ATOM 0 HA ILE A 29 5.574 -2.129 2.340 1.00 0.00 H new ATOM 0 HB ILE A 29 7.501 -2.491 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.902 -4.341 0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.545 -4.839 0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.219 -3.170 1.693 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.766 -1.459 1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.131 -2.679 3.013 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.002 -5.570 2.653 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.174 -4.387 3.281 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.505 -3.882 2.923 1.00 0.00 H new ATOM 397 N LEU A 30 6.587 0.034 2.968 1.00 0.00 N ATOM 398 CA LEU A 30 7.149 1.373 3.329 1.00 0.00 C ATOM 399 C LEU A 30 8.671 1.295 3.253 1.00 0.00 C ATOM 400 O LEU A 30 9.278 0.466 3.900 1.00 0.00 O ATOM 401 CB LEU A 30 6.745 1.734 4.776 1.00 0.00 C ATOM 402 CG LEU A 30 5.248 2.110 4.877 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.967 2.634 6.287 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.882 3.214 3.873 1.00 0.00 C ATOM 0 H LEU A 30 6.203 -0.506 3.744 1.00 0.00 H new ATOM 0 HA LEU A 30 6.766 2.129 2.644 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.953 0.889 5.433 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.354 2.568 5.126 1.00 0.00 H new ATOM 0 HG LEU A 30 4.655 1.222 4.657 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.914 2.903 6.372 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.204 1.860 7.017 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.583 3.513 6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.824 3.456 3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.478 4.104 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.085 2.866 2.860 1.00 0.00 H new ATOM 490 N ASN A 37 7.954 4.616 0.280 1.00 0.00 N ATOM 491 CA ASN A 37 6.892 3.671 -0.089 1.00 0.00 C ATOM 492 C ASN A 37 7.001 3.274 -1.547 1.00 0.00 C ATOM 493 O ASN A 37 7.178 4.105 -2.416 1.00 0.00 O ATOM 494 CB ASN A 37 5.537 4.324 0.156 1.00 0.00 C ATOM 495 CG ASN A 37 5.648 5.357 1.285 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.559 5.326 2.087 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.738 6.286 1.380 1.00 0.00 N ATOM 0 HA ASN A 37 6.996 2.774 0.521 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.187 4.807 -0.756 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.800 3.565 0.418 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.794 6.981 2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.970 6.318 0.710 1.00 0.00 H new ATOM 504 N GLN A 38 6.894 2.005 -1.784 1.00 0.00 N ATOM 505 CA GLN A 38 6.954 1.517 -3.162 1.00 0.00 C ATOM 506 C GLN A 38 6.093 0.271 -3.301 1.00 0.00 C ATOM 507 O GLN A 38 5.985 -0.524 -2.389 1.00 0.00 O ATOM 508 CB GLN A 38 8.397 1.195 -3.536 1.00 0.00 C ATOM 509 CG GLN A 38 8.487 0.993 -5.056 1.00 0.00 C ATOM 510 CD GLN A 38 9.284 2.146 -5.678 1.00 0.00 C ATOM 511 OE1 GLN A 38 8.877 2.735 -6.662 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.419 2.499 -5.140 1.00 0.00 N ATOM 0 H GLN A 38 6.767 1.286 -1.072 1.00 0.00 H new ATOM 0 HA GLN A 38 6.578 2.289 -3.833 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.056 2.005 -3.224 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.729 0.296 -3.017 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.969 0.041 -5.279 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.487 0.953 -5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.766 2.010 -4.315 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.959 3.264 -5.544 1.00 0.00 H new ATOM 521 N CYS A 39 5.505 0.132 -4.438 1.00 0.00 N ATOM 522 CA CYS A 39 4.601 -1.016 -4.665 1.00 0.00 C ATOM 523 C CYS A 39 5.347 -2.275 -5.077 1.00 0.00 C ATOM 524 O CYS A 39 5.977 -2.300 -6.117 1.00 0.00 O ATOM 525 CB CYS A 39 3.673 -0.648 -5.806 1.00 0.00 C ATOM 526 SG CYS A 39 1.894 -0.717 -5.519 1.00 0.00 S ATOM 0 H CYS A 39 5.609 0.767 -5.230 1.00 0.00 H new ATOM 0 HA CYS A 39 4.076 -1.221 -3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.920 0.366 -6.121 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.900 -1.306 -6.644 1.00 0.00 H new ATOM 531 N VAL A 40 5.270 -3.293 -4.251 1.00 0.00 N ATOM 532 CA VAL A 40 5.861 -4.608 -4.661 1.00 0.00 C ATOM 533 C VAL A 40 4.798 -5.675 -4.709 1.00 0.00 C ATOM 534 O VAL A 40 4.049 -5.891 -3.784 1.00 0.00 O ATOM 535 CB VAL A 40 6.943 -5.029 -3.713 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.528 -4.672 -2.296 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.168 -6.541 -3.815 1.00 0.00 C ATOM 0 H VAL A 40 4.833 -3.273 -3.330 1.00 0.00 H new ATOM 0 HA VAL A 40 6.291 -4.481 -5.655 1.00 0.00 H new ATOM 0 HB VAL A 40 7.869 -4.515 -3.968 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.310 -4.975 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.374 -3.595 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.601 -5.189 -2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.956 -6.839 -3.123 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.246 -7.064 -3.562 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.463 -6.797 -4.833 1.00 0.00 H new ATOM 547 N THR A 41 4.794 -6.329 -5.784 1.00 0.00 N ATOM 548 CA THR A 41 3.783 -7.386 -6.010 1.00 0.00 C ATOM 549 C THR A 41 3.663 -8.304 -4.792 1.00 0.00 C ATOM 550 O THR A 41 4.621 -8.529 -4.080 1.00 0.00 O ATOM 551 CB THR A 41 4.195 -8.204 -7.230 1.00 0.00 C ATOM 552 OG1 THR A 41 3.052 -8.981 -7.554 1.00 0.00 O ATOM 553 CG2 THR A 41 5.282 -9.222 -6.876 1.00 0.00 C ATOM 0 H THR A 41 5.454 -6.191 -6.549 1.00 0.00 H new ATOM 0 HA THR A 41 2.813 -6.918 -6.175 1.00 0.00 H new ATOM 0 HB THR A 41 4.553 -7.541 -8.017 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.245 -9.536 -8.338 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.554 -9.789 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.160 -8.700 -6.497 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.907 -9.904 -6.112 1.00 0.00 H new ATOM 561 N GLY A 42 2.478 -8.817 -4.586 1.00 0.00 N ATOM 562 CA GLY A 42 2.252 -9.728 -3.424 1.00 0.00 C ATOM 563 C GLY A 42 0.807 -9.596 -2.929 1.00 0.00 C ATOM 564 O GLY A 42 0.211 -8.549 -3.036 1.00 0.00 O ATOM 0 H GLY A 42 1.659 -8.646 -5.170 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.453 -10.759 -3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.945 -9.483 -2.619 1.00 0.00 H new ATOM 568 N GLU A 43 0.275 -10.657 -2.395 1.00 0.00 N ATOM 569 CA GLU A 43 -1.133 -10.594 -1.909 1.00 0.00 C ATOM 570 C GLU A 43 -1.206 -9.925 -0.536 1.00 0.00 C ATOM 571 O GLU A 43 -1.594 -10.542 0.437 1.00 0.00 O ATOM 572 CB GLU A 43 -1.687 -12.016 -1.804 1.00 0.00 C ATOM 573 CG GLU A 43 -1.539 -12.714 -3.156 1.00 0.00 C ATOM 574 CD GLU A 43 -0.558 -13.880 -3.020 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.757 -14.649 -2.092 1.00 0.00 O ATOM 576 OE2 GLU A 43 0.333 -13.938 -3.849 1.00 0.00 O ATOM 0 H GLU A 43 0.744 -11.554 -2.274 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.721 -10.006 -2.614 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.152 -12.572 -1.034 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.736 -11.990 -1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.508 -13.077 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.181 -12.008 -3.905 1.00 0.00 H new ATOM 583 N GLY A 44 -0.831 -8.677 -0.481 1.00 0.00 N ATOM 584 CA GLY A 44 -0.907 -7.952 0.819 1.00 0.00 C ATOM 585 C GLY A 44 -2.366 -7.864 1.268 1.00 0.00 C ATOM 586 O GLY A 44 -3.268 -8.057 0.477 1.00 0.00 O ATOM 0 H GLY A 44 -0.479 -8.133 -1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.314 -8.471 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.486 -6.952 0.715 1.00 0.00 H new ATOM 590 N THR A 45 -2.579 -7.575 2.523 1.00 0.00 N ATOM 591 CA THR A 45 -3.985 -7.495 3.005 1.00 0.00 C ATOM 592 C THR A 45 -4.601 -6.121 2.611 1.00 0.00 C ATOM 593 O THR A 45 -3.927 -5.112 2.666 1.00 0.00 O ATOM 594 CB THR A 45 -4.001 -7.655 4.532 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.294 -8.158 4.831 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.927 -6.305 5.250 1.00 0.00 C ATOM 0 H THR A 45 -1.858 -7.395 3.221 1.00 0.00 H new ATOM 0 HA THR A 45 -4.575 -8.289 2.547 1.00 0.00 H new ATOM 0 HB THR A 45 -3.161 -8.277 4.842 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.379 -8.288 5.799 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.941 -6.465 6.328 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.005 -5.794 4.971 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.782 -5.693 4.963 1.00 0.00 H new ATOM 604 N PRO A 46 -5.875 -6.102 2.212 1.00 0.00 N ATOM 605 CA PRO A 46 -6.542 -4.840 1.859 1.00 0.00 C ATOM 606 C PRO A 46 -6.718 -3.938 3.088 1.00 0.00 C ATOM 607 O PRO A 46 -7.419 -4.292 4.012 1.00 0.00 O ATOM 608 CB PRO A 46 -7.920 -5.264 1.331 1.00 0.00 C ATOM 609 CG PRO A 46 -8.093 -6.774 1.651 1.00 0.00 C ATOM 610 CD PRO A 46 -6.722 -7.305 2.065 1.00 0.00 C ATOM 0 HA PRO A 46 -5.961 -4.271 1.133 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.709 -4.678 1.803 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.991 -5.088 0.258 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.819 -6.917 2.451 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.468 -7.312 0.780 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.781 -7.863 2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.318 -7.983 1.313 1.00 0.00 H new ATOM 618 N GLU A 47 -6.076 -2.789 3.060 1.00 0.00 N ATOM 619 CA GLU A 47 -6.187 -1.830 4.213 1.00 0.00 C ATOM 620 C GLU A 47 -7.625 -1.844 4.812 1.00 0.00 C ATOM 621 O GLU A 47 -8.520 -1.240 4.256 1.00 0.00 O ATOM 622 CB GLU A 47 -5.888 -0.418 3.695 1.00 0.00 C ATOM 623 CG GLU A 47 -5.388 0.452 4.856 1.00 0.00 C ATOM 624 CD GLU A 47 -6.452 0.505 5.953 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.351 1.317 5.796 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.308 -0.266 6.886 1.00 0.00 O ATOM 0 H GLU A 47 -5.482 -2.475 2.292 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.481 -2.126 4.989 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.137 -0.459 2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.786 0.019 3.258 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.459 0.044 5.256 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.167 1.459 4.501 1.00 0.00 H new