USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 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 180:sc= 0.0938 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 88:sc= -3.09! USER MOD Single : A 11 GLN : amide:sc= -3.64 K(o=-3.6,f=-9.1!) USER MOD Single : A 12 ASN :FLIP amide:sc= -6.23! C(o=-6.9!,f=-6.2!) USER MOD Single : A 19 SER OG : rot 60:sc= 0.834! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.16 K(o=-0.16,f=-0.68) USER MOD Single : A 26 ASN : amide:sc= -0.708 K(o=-0.71,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ 147:sc= -1.72! (180deg=-3.01!) USER MOD Single : A 37 ASN : amide:sc= -0.627 K(o=-0.63,f=-2.1) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.106 F(o=-0.76,f=-0.11) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0869 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.396 5.551 -4.582 1.00 0.00 N ATOM 20 CA VAL A 2 -10.128 5.793 -3.840 1.00 0.00 C ATOM 21 C VAL A 2 -10.219 5.185 -2.435 1.00 0.00 C ATOM 22 O VAL A 2 -11.255 4.689 -2.040 1.00 0.00 O ATOM 23 CB VAL A 2 -9.894 7.311 -3.730 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.527 7.579 -3.087 1.00 0.00 C ATOM 25 CG2 VAL A 2 -9.915 7.934 -5.132 1.00 0.00 C ATOM 0 HA VAL A 2 -9.300 5.327 -4.374 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.680 7.750 -3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.365 8.654 -3.011 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.500 7.137 -2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.743 7.137 -3.701 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.749 9.009 -5.055 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.128 7.488 -5.740 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.883 7.748 -5.598 1.00 0.00 H new ATOM 35 N TYR A 3 -9.131 5.239 -1.714 1.00 0.00 N ATOM 36 CA TYR A 3 -9.125 4.658 -0.337 1.00 0.00 C ATOM 37 C TYR A 3 -8.348 5.571 0.617 1.00 0.00 C ATOM 38 O TYR A 3 -8.057 6.706 0.295 1.00 0.00 O ATOM 39 CB TYR A 3 -8.445 3.281 -0.386 1.00 0.00 C ATOM 40 CG TYR A 3 -9.439 2.233 -0.893 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.726 2.129 -2.238 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.049 1.363 -0.011 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.606 1.168 -2.697 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.929 0.402 -0.468 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.214 0.297 -1.816 1.00 0.00 C ATOM 46 OH TYR A 3 -12.095 -0.663 -2.275 1.00 0.00 O ATOM 0 H TYR A 3 -8.251 5.657 -2.015 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.150 4.562 0.021 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.575 3.318 -1.041 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.086 3.006 0.606 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.259 2.805 -2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.836 1.435 1.045 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.820 1.098 -3.753 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.398 -0.272 0.233 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.428 -1.190 -1.519 1.00 0.00 H new ATOM 56 N THR A 4 -8.030 5.055 1.770 1.00 0.00 N ATOM 57 CA THR A 4 -7.258 5.862 2.749 1.00 0.00 C ATOM 58 C THR A 4 -5.777 5.575 2.563 1.00 0.00 C ATOM 59 O THR A 4 -5.407 4.877 1.646 1.00 0.00 O ATOM 60 CB THR A 4 -7.683 5.475 4.158 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.525 4.344 3.994 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.576 6.549 4.774 1.00 0.00 C ATOM 0 H THR A 4 -8.271 4.112 2.075 1.00 0.00 H new ATOM 0 HA THR A 4 -7.447 6.924 2.594 1.00 0.00 H new ATOM 0 HB THR A 4 -6.803 5.317 4.782 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.837 4.038 4.871 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.866 6.248 5.781 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.032 7.492 4.820 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.469 6.675 4.162 1.00 0.00 H new ATOM 70 N ASP A 5 -4.952 6.125 3.412 1.00 0.00 N ATOM 71 CA ASP A 5 -3.506 5.857 3.282 1.00 0.00 C ATOM 72 C ASP A 5 -3.068 4.802 4.289 1.00 0.00 C ATOM 73 O ASP A 5 -3.673 4.633 5.329 1.00 0.00 O ATOM 74 CB ASP A 5 -2.749 7.140 3.558 1.00 0.00 C ATOM 75 CG ASP A 5 -3.632 8.341 3.212 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.528 8.597 4.000 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.362 8.934 2.181 1.00 0.00 O ATOM 0 H ASP A 5 -5.220 6.741 4.180 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.298 5.494 2.275 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.455 7.182 4.607 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.833 7.168 2.968 1.00 0.00 H new ATOM 82 N CYS A 6 -2.020 4.121 3.952 1.00 0.00 N ATOM 83 CA CYS A 6 -1.491 3.082 4.879 1.00 0.00 C ATOM 84 C CYS A 6 -0.773 3.711 6.053 1.00 0.00 C ATOM 85 O CYS A 6 -0.590 4.909 6.132 1.00 0.00 O ATOM 86 CB CYS A 6 -0.440 2.234 4.149 1.00 0.00 C ATOM 87 SG CYS A 6 -0.979 0.811 3.194 1.00 0.00 S ATOM 0 H CYS A 6 -1.504 4.233 3.079 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.340 2.490 5.219 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.106 2.895 3.475 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.272 1.880 4.894 1.00 0.00 H new ATOM 92 N THR A 7 -0.388 2.860 6.935 1.00 0.00 N ATOM 93 CA THR A 7 0.382 3.302 8.131 1.00 0.00 C ATOM 94 C THR A 7 1.471 2.291 8.433 1.00 0.00 C ATOM 95 O THR A 7 2.150 2.358 9.438 1.00 0.00 O ATOM 96 CB THR A 7 -0.561 3.420 9.325 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.709 2.669 8.959 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.062 4.848 9.489 1.00 0.00 C ATOM 0 H THR A 7 -0.571 1.858 6.889 1.00 0.00 H new ATOM 0 HA THR A 7 0.838 4.272 7.935 1.00 0.00 H new ATOM 0 HB THR A 7 -0.054 3.096 10.234 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.365 2.698 9.687 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.732 4.902 10.347 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.215 5.515 9.647 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.599 5.151 8.590 1.00 0.00 H new ATOM 106 N GLU A 8 1.596 1.385 7.539 1.00 0.00 N ATOM 107 CA GLU A 8 2.616 0.311 7.673 1.00 0.00 C ATOM 108 C GLU A 8 2.822 -0.350 6.315 1.00 0.00 C ATOM 109 O GLU A 8 2.003 -0.213 5.428 1.00 0.00 O ATOM 110 CB GLU A 8 2.142 -0.723 8.703 1.00 0.00 C ATOM 111 CG GLU A 8 0.957 -1.506 8.140 1.00 0.00 C ATOM 112 CD GLU A 8 0.301 -2.306 9.268 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.909 -3.290 9.656 1.00 0.00 O ATOM 114 OE2 GLU A 8 -0.769 -1.888 9.677 1.00 0.00 O ATOM 0 H GLU A 8 1.027 1.329 6.694 1.00 0.00 H new ATOM 0 HA GLU A 8 3.561 0.735 8.014 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.956 -1.404 8.949 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.854 -0.223 9.628 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.234 -0.823 7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.292 -2.177 7.349 1.00 0.00 H new ATOM 121 N SER A 9 3.899 -1.051 6.173 1.00 0.00 N ATOM 122 CA SER A 9 4.165 -1.700 4.872 1.00 0.00 C ATOM 123 C SER A 9 3.109 -2.761 4.592 1.00 0.00 C ATOM 124 O SER A 9 2.084 -2.806 5.252 1.00 0.00 O ATOM 125 CB SER A 9 5.560 -2.337 4.909 1.00 0.00 C ATOM 126 OG SER A 9 6.409 -1.358 4.349 1.00 0.00 O ATOM 0 H SER A 9 4.603 -1.203 6.895 1.00 0.00 H new ATOM 0 HA SER A 9 4.125 -0.957 4.076 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.857 -2.584 5.928 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.589 -3.263 4.335 1.00 0.00 H new ATOM 0 HG SER A 9 6.714 -0.749 5.053 1.00 0.00 H new ATOM 132 N GLY A 10 3.385 -3.559 3.591 1.00 0.00 N ATOM 133 CA GLY A 10 2.440 -4.658 3.185 1.00 0.00 C ATOM 134 C GLY A 10 0.921 -4.683 3.158 1.00 0.00 C ATOM 135 O GLY A 10 0.309 -5.701 2.902 1.00 0.00 O ATOM 0 H GLY A 10 4.234 -3.499 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.736 -4.910 2.167 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.716 -5.503 3.816 1.00 0.00 H new ATOM 139 N GLN A 11 0.345 -3.548 3.427 1.00 0.00 N ATOM 140 CA GLN A 11 -1.145 -3.441 3.333 1.00 0.00 C ATOM 141 C GLN A 11 -1.533 -3.397 1.854 1.00 0.00 C ATOM 142 O GLN A 11 -0.710 -3.690 1.009 1.00 0.00 O ATOM 143 CB GLN A 11 -1.601 -2.173 4.046 1.00 0.00 C ATOM 144 CG GLN A 11 -2.376 -2.570 5.305 1.00 0.00 C ATOM 145 CD GLN A 11 -2.807 -1.308 6.055 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.697 -0.597 5.635 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.202 -0.995 7.167 1.00 0.00 N ATOM 0 H GLN A 11 0.830 -2.695 3.705 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.625 -4.297 3.807 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.741 -1.558 4.310 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.231 -1.575 3.387 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.250 -3.163 5.036 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.754 -3.193 5.947 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.454 -1.588 7.525 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.477 -0.157 7.679 1.00 0.00 H new ATOM 156 N ASN A 12 -2.767 -3.043 1.549 1.00 0.00 N ATOM 157 CA ASN A 12 -3.149 -3.038 0.098 1.00 0.00 C ATOM 158 C ASN A 12 -4.077 -1.924 -0.312 1.00 0.00 C ATOM 159 O ASN A 12 -3.682 -1.043 -1.039 1.00 0.00 O ATOM 160 CB ASN A 12 -3.803 -4.378 -0.251 1.00 0.00 C ATOM 161 CG ASN A 12 -2.798 -5.257 -0.997 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.223 -6.017 -1.973 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -1.620 -5.263 -0.702 1.00 0.00 N flip ATOM 0 H ASN A 12 -3.494 -2.770 2.210 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.222 -2.875 -0.451 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.137 -4.879 0.657 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.687 -4.214 -0.868 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.282 -4.673 0.058 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.969 -5.858 -1.214 1.00 0.00 H new ATOM 170 N LEU A 13 -5.276 -1.974 0.103 1.00 0.00 N ATOM 171 CA LEU A 13 -6.202 -0.957 -0.399 1.00 0.00 C ATOM 172 C LEU A 13 -5.993 0.369 0.308 1.00 0.00 C ATOM 173 O LEU A 13 -6.924 0.975 0.800 1.00 0.00 O ATOM 174 CB LEU A 13 -7.648 -1.441 -0.249 1.00 0.00 C ATOM 175 CG LEU A 13 -7.929 -2.476 -1.359 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.044 -3.432 -0.915 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.366 -1.755 -2.651 1.00 0.00 C ATOM 0 H LEU A 13 -5.660 -2.657 0.756 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.999 -0.798 -1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.799 -1.887 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.340 -0.602 -0.328 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.017 -3.043 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.236 -4.159 -1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.737 -3.953 -0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.953 -2.864 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.563 -2.492 -3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.272 -1.180 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.573 -1.083 -2.979 1.00 0.00 H new ATOM 189 N CYS A 14 -4.749 0.788 0.343 1.00 0.00 N ATOM 190 CA CYS A 14 -4.433 2.117 0.910 1.00 0.00 C ATOM 191 C CYS A 14 -3.787 2.946 -0.159 1.00 0.00 C ATOM 192 O CYS A 14 -4.102 2.824 -1.318 1.00 0.00 O ATOM 193 CB CYS A 14 -3.426 1.986 2.024 1.00 0.00 C ATOM 194 SG CYS A 14 -1.737 1.630 1.539 1.00 0.00 S ATOM 0 H CYS A 14 -3.946 0.259 0.001 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.354 2.567 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.428 2.914 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.762 1.196 2.696 1.00 0.00 H new ATOM 199 N LEU A 15 -2.887 3.780 0.262 1.00 0.00 N ATOM 200 CA LEU A 15 -2.140 4.620 -0.718 1.00 0.00 C ATOM 201 C LEU A 15 -0.654 4.493 -0.474 1.00 0.00 C ATOM 202 O LEU A 15 -0.190 4.626 0.641 1.00 0.00 O ATOM 203 CB LEU A 15 -2.547 6.077 -0.571 1.00 0.00 C ATOM 204 CG LEU A 15 -4.043 6.205 -0.832 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.597 7.349 -0.015 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.262 6.470 -2.308 1.00 0.00 C ATOM 0 H LEU A 15 -2.633 3.920 1.240 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.376 4.277 -1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.308 6.435 0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.988 6.696 -1.273 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.554 5.285 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.667 7.443 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.427 7.155 1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.097 8.275 -0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.330 6.563 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.758 7.394 -2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.856 5.643 -2.890 1.00 0.00 H new ATOM 218 N CYS A 16 0.061 4.242 -1.525 1.00 0.00 N ATOM 219 CA CYS A 16 1.544 4.086 -1.378 1.00 0.00 C ATOM 220 C CYS A 16 2.272 4.774 -2.531 1.00 0.00 C ATOM 221 O CYS A 16 3.407 4.463 -2.830 1.00 0.00 O ATOM 222 CB CYS A 16 1.884 2.591 -1.353 1.00 0.00 C ATOM 223 SG CYS A 16 0.819 1.520 -0.336 1.00 0.00 S ATOM 0 H CYS A 16 -0.302 4.137 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 16 1.868 4.553 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.858 2.220 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.910 2.482 -1.000 1.00 0.00 H new ATOM 228 N GLU A 17 1.596 5.698 -3.152 1.00 0.00 N ATOM 229 CA GLU A 17 2.231 6.466 -4.259 1.00 0.00 C ATOM 230 C GLU A 17 1.682 7.901 -4.248 1.00 0.00 C ATOM 231 O GLU A 17 1.157 8.390 -5.228 1.00 0.00 O ATOM 232 CB GLU A 17 1.922 5.779 -5.602 1.00 0.00 C ATOM 233 CG GLU A 17 3.107 4.895 -5.999 1.00 0.00 C ATOM 234 CD GLU A 17 4.290 5.781 -6.400 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.066 6.978 -6.488 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.352 5.213 -6.592 1.00 0.00 O ATOM 0 H GLU A 17 0.632 5.955 -2.942 1.00 0.00 H new ATOM 0 HA GLU A 17 3.312 6.497 -4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.017 5.178 -5.517 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.737 6.527 -6.373 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.388 4.249 -5.167 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.828 4.244 -6.828 1.00 0.00 H new ATOM 243 N GLY A 18 1.810 8.540 -3.118 1.00 0.00 N ATOM 244 CA GLY A 18 1.295 9.930 -3.001 1.00 0.00 C ATOM 245 C GLY A 18 -0.230 9.921 -2.904 1.00 0.00 C ATOM 246 O GLY A 18 -0.791 10.271 -1.883 1.00 0.00 O ATOM 0 H GLY A 18 2.246 8.162 -2.277 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.720 10.410 -2.120 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.608 10.516 -3.865 1.00 0.00 H new ATOM 250 N SER A 19 -0.873 9.523 -3.972 1.00 0.00 N ATOM 251 CA SER A 19 -2.355 9.489 -3.960 1.00 0.00 C ATOM 252 C SER A 19 -2.888 8.327 -4.753 1.00 0.00 C ATOM 253 O SER A 19 -4.080 8.140 -4.888 1.00 0.00 O ATOM 254 CB SER A 19 -2.846 10.762 -4.578 1.00 0.00 C ATOM 255 OG SER A 19 -3.642 10.337 -5.676 1.00 0.00 O ATOM 0 H SER A 19 -0.434 9.223 -4.843 1.00 0.00 H new ATOM 0 HA SER A 19 -2.700 9.380 -2.932 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.429 11.349 -3.868 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.018 11.390 -4.907 1.00 0.00 H new ATOM 0 HG SER A 19 -4.375 9.775 -5.350 1.00 0.00 H new ATOM 261 N ASN A 20 -2.004 7.588 -5.245 1.00 0.00 N ATOM 262 CA ASN A 20 -2.402 6.391 -6.034 1.00 0.00 C ATOM 263 C ASN A 20 -2.537 5.174 -5.125 1.00 0.00 C ATOM 264 O ASN A 20 -1.693 4.920 -4.273 1.00 0.00 O ATOM 265 CB ASN A 20 -1.354 6.102 -7.094 1.00 0.00 C ATOM 266 CG ASN A 20 -1.942 6.377 -8.479 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.470 5.495 -9.128 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.873 7.584 -8.968 1.00 0.00 N ATOM 0 H ASN A 20 -0.999 7.736 -5.152 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.363 6.594 -6.507 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.474 6.724 -6.930 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.028 5.064 -7.025 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.261 7.784 -9.890 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.431 8.328 -8.428 1.00 0.00 H new ATOM 275 N VAL A 21 -3.598 4.444 -5.318 1.00 0.00 N ATOM 276 CA VAL A 21 -3.811 3.245 -4.493 1.00 0.00 C ATOM 277 C VAL A 21 -2.874 2.153 -4.933 1.00 0.00 C ATOM 278 O VAL A 21 -2.583 2.011 -6.104 1.00 0.00 O ATOM 279 CB VAL A 21 -5.271 2.770 -4.635 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.348 1.230 -4.625 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.103 3.291 -3.466 1.00 0.00 C ATOM 0 H VAL A 21 -4.321 4.632 -6.012 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.613 3.487 -3.449 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.656 3.152 -5.580 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.387 0.917 -4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.766 0.831 -5.456 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.945 0.852 -3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.133 2.952 -3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.692 2.913 -2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.079 4.381 -3.459 1.00 0.00 H new ATOM 291 N CYS A 22 -2.418 1.403 -3.987 1.00 0.00 N ATOM 292 CA CYS A 22 -1.507 0.268 -4.340 1.00 0.00 C ATOM 293 C CYS A 22 -1.823 -0.923 -3.459 1.00 0.00 C ATOM 294 O CYS A 22 -1.720 -0.836 -2.255 1.00 0.00 O ATOM 295 CB CYS A 22 -0.064 0.688 -4.109 1.00 0.00 C ATOM 296 SG CYS A 22 0.885 1.295 -5.524 1.00 0.00 S ATOM 0 H CYS A 22 -2.625 1.513 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.650 0.000 -5.387 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.062 1.468 -3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.469 -0.166 -3.692 1.00 0.00 H new ATOM 301 N GLY A 23 -2.172 -2.026 -4.059 1.00 0.00 N ATOM 302 CA GLY A 23 -2.567 -3.175 -3.217 1.00 0.00 C ATOM 303 C GLY A 23 -3.086 -4.332 -4.050 1.00 0.00 C ATOM 304 O GLY A 23 -2.347 -5.214 -4.409 1.00 0.00 O ATOM 0 H GLY A 23 -2.199 -2.176 -5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.711 -3.506 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.336 -2.861 -2.512 1.00 0.00 H new ATOM 308 N GLN A 24 -4.357 -4.315 -4.326 1.00 0.00 N ATOM 309 CA GLN A 24 -4.942 -5.425 -5.102 1.00 0.00 C ATOM 310 C GLN A 24 -4.120 -5.691 -6.353 1.00 0.00 C ATOM 311 O GLN A 24 -3.865 -4.801 -7.139 1.00 0.00 O ATOM 312 CB GLN A 24 -6.377 -5.060 -5.484 1.00 0.00 C ATOM 313 CG GLN A 24 -6.935 -6.138 -6.402 1.00 0.00 C ATOM 314 CD GLN A 24 -8.412 -6.370 -6.079 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.803 -6.453 -4.931 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.265 -6.480 -7.060 1.00 0.00 N ATOM 0 H GLN A 24 -5.009 -3.582 -4.047 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.941 -6.331 -4.495 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.994 -4.971 -4.590 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.399 -4.092 -5.984 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.823 -5.837 -7.444 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.374 -7.064 -6.275 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.943 -6.411 -8.026 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.253 -6.635 -6.861 1.00 0.00 H new ATOM 325 N GLY A 25 -3.724 -6.923 -6.508 1.00 0.00 N ATOM 326 CA GLY A 25 -2.886 -7.279 -7.677 1.00 0.00 C ATOM 327 C GLY A 25 -1.413 -7.176 -7.295 1.00 0.00 C ATOM 328 O GLY A 25 -0.571 -7.832 -7.878 1.00 0.00 O ATOM 0 H GLY A 25 -3.945 -7.693 -5.877 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.117 -8.291 -8.009 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.104 -6.612 -8.511 1.00 0.00 H new ATOM 332 N ASN A 26 -1.133 -6.342 -6.323 1.00 0.00 N ATOM 333 CA ASN A 26 0.255 -6.169 -5.884 1.00 0.00 C ATOM 334 C ASN A 26 0.345 -6.078 -4.347 1.00 0.00 C ATOM 335 O ASN A 26 -0.550 -6.498 -3.643 1.00 0.00 O ATOM 336 CB ASN A 26 0.729 -4.876 -6.482 1.00 0.00 C ATOM 337 CG ASN A 26 -0.313 -4.369 -7.481 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.374 -3.909 -7.108 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.050 -4.437 -8.757 1.00 0.00 N ATOM 0 H ASN A 26 -1.820 -5.779 -5.823 1.00 0.00 H new ATOM 0 HA ASN A 26 0.861 -7.018 -6.200 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.888 -4.136 -5.698 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.687 -5.022 -6.981 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.734 -4.105 -9.437 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.839 -4.822 -9.075 1.00 0.00 H new ATOM 346 N LYS A 27 1.444 -5.545 -3.862 1.00 0.00 N ATOM 347 CA LYS A 27 1.594 -5.375 -2.385 1.00 0.00 C ATOM 348 C LYS A 27 2.450 -4.134 -2.086 1.00 0.00 C ATOM 349 O LYS A 27 3.320 -3.791 -2.853 1.00 0.00 O ATOM 350 CB LYS A 27 2.281 -6.622 -1.818 1.00 0.00 C ATOM 351 CG LYS A 27 2.163 -6.615 -0.296 1.00 0.00 C ATOM 352 CD LYS A 27 3.183 -7.599 0.296 1.00 0.00 C ATOM 353 CE LYS A 27 4.474 -6.853 0.645 1.00 0.00 C ATOM 354 NZ LYS A 27 5.431 -7.760 1.336 1.00 0.00 N ATOM 0 H LYS A 27 2.234 -5.224 -4.421 1.00 0.00 H new ATOM 0 HA LYS A 27 0.614 -5.245 -1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.821 -7.522 -2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.330 -6.639 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.342 -5.611 0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.153 -6.896 0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.772 -8.072 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.393 -8.395 -0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.929 -6.458 -0.263 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.246 -6.000 1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.404 -7.496 1.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.306 -7.677 2.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.252 -8.742 1.043 1.00 0.00 H new ATOM 368 N CYS A 28 2.182 -3.471 -0.991 1.00 0.00 N ATOM 369 CA CYS A 28 3.022 -2.280 -0.660 1.00 0.00 C ATOM 370 C CYS A 28 4.075 -2.627 0.361 1.00 0.00 C ATOM 371 O CYS A 28 3.982 -3.600 1.064 1.00 0.00 O ATOM 372 CB CYS A 28 2.189 -1.168 -0.074 1.00 0.00 C ATOM 373 SG CYS A 28 0.994 -0.334 -1.137 1.00 0.00 S ATOM 0 H CYS A 28 1.440 -3.693 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 28 3.482 -1.959 -1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.646 -1.575 0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.872 -0.412 0.314 1.00 0.00 H new ATOM 378 N ILE A 29 5.045 -1.802 0.393 1.00 0.00 N ATOM 379 CA ILE A 29 6.137 -1.919 1.398 1.00 0.00 C ATOM 380 C ILE A 29 6.665 -0.527 1.628 1.00 0.00 C ATOM 381 O ILE A 29 7.571 -0.083 0.951 1.00 0.00 O ATOM 382 CB ILE A 29 7.255 -2.789 0.856 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.845 -4.280 0.830 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.504 -2.612 1.726 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.513 -4.793 2.246 1.00 0.00 C ATOM 0 H ILE A 29 5.147 -1.017 -0.251 1.00 0.00 H new ATOM 0 HA ILE A 29 5.766 -2.368 2.319 1.00 0.00 H new ATOM 0 HB ILE A 29 7.466 -2.479 -0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.979 -4.410 0.181 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.654 -4.875 0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.309 -3.236 1.338 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.815 -1.567 1.708 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.278 -2.906 2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.228 -5.844 2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.388 -4.685 2.887 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.687 -4.213 2.659 1.00 0.00 H new ATOM 397 N LEU A 30 6.101 0.143 2.573 1.00 0.00 N ATOM 398 CA LEU A 30 6.481 1.540 2.744 1.00 0.00 C ATOM 399 C LEU A 30 7.775 1.720 3.500 1.00 0.00 C ATOM 400 O LEU A 30 8.134 0.913 4.334 1.00 0.00 O ATOM 401 CB LEU A 30 5.329 2.312 3.381 1.00 0.00 C ATOM 402 CG LEU A 30 5.157 1.953 4.855 1.00 0.00 C ATOM 403 CD1 LEU A 30 6.225 2.647 5.735 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.761 2.426 5.284 1.00 0.00 C ATOM 0 H LEU A 30 5.402 -0.216 3.224 1.00 0.00 H new ATOM 0 HA LEU A 30 6.677 1.952 1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.511 3.382 3.286 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.405 2.097 2.844 1.00 0.00 H new ATOM 0 HG LEU A 30 5.273 0.877 4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.073 2.370 6.778 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.219 2.332 5.417 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.136 3.728 5.630 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.602 2.185 6.335 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.683 3.504 5.143 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.005 1.925 4.679 1.00 0.00 H new ATOM 490 N ASN A 37 7.618 4.887 0.319 1.00 0.00 N ATOM 491 CA ASN A 37 6.458 4.066 -0.049 1.00 0.00 C ATOM 492 C ASN A 37 6.711 3.320 -1.349 1.00 0.00 C ATOM 493 O ASN A 37 6.725 3.920 -2.407 1.00 0.00 O ATOM 494 CB ASN A 37 5.255 4.923 -0.233 1.00 0.00 C ATOM 495 CG ASN A 37 4.692 5.352 1.113 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.128 4.565 1.843 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.808 6.591 1.471 1.00 0.00 N ATOM 0 HA ASN A 37 6.294 3.352 0.758 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.515 5.803 -0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.496 4.378 -0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.426 6.902 2.364 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.282 7.256 0.860 1.00 0.00 H new ATOM 504 N GLN A 38 6.902 2.029 -1.250 1.00 0.00 N ATOM 505 CA GLN A 38 7.118 1.229 -2.470 1.00 0.00 C ATOM 506 C GLN A 38 5.919 0.331 -2.727 1.00 0.00 C ATOM 507 O GLN A 38 5.296 -0.159 -1.806 1.00 0.00 O ATOM 508 CB GLN A 38 8.359 0.362 -2.314 1.00 0.00 C ATOM 509 CG GLN A 38 8.537 -0.459 -3.599 1.00 0.00 C ATOM 510 CD GLN A 38 9.993 -0.922 -3.711 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.950 -0.075 -3.448 1.00 0.00 O flip ATOM 512 NE2 GLN A 38 10.271 -2.058 -4.042 1.00 0.00 N flip ATOM 0 H GLN A 38 6.916 1.505 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 38 7.250 1.911 -3.310 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.237 0.983 -2.136 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.255 -0.298 -1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.870 -1.321 -3.588 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.267 0.142 -4.468 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.528 -2.725 -4.249 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.247 -2.344 -4.113 1.00 0.00 H new ATOM 521 N CYS A 39 5.628 0.136 -3.976 1.00 0.00 N ATOM 522 CA CYS A 39 4.481 -0.730 -4.345 1.00 0.00 C ATOM 523 C CYS A 39 4.992 -2.013 -4.990 1.00 0.00 C ATOM 524 O CYS A 39 5.072 -2.103 -6.201 1.00 0.00 O ATOM 525 CB CYS A 39 3.636 0.018 -5.354 1.00 0.00 C ATOM 526 SG CYS A 39 2.761 1.502 -4.792 1.00 0.00 S ATOM 0 H CYS A 39 6.137 0.541 -4.762 1.00 0.00 H new ATOM 0 HA CYS A 39 3.900 -0.979 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.282 0.305 -6.184 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.896 -0.677 -5.751 1.00 0.00 H new ATOM 531 N VAL A 40 5.329 -2.986 -4.182 1.00 0.00 N ATOM 532 CA VAL A 40 5.890 -4.246 -4.770 1.00 0.00 C ATOM 533 C VAL A 40 4.849 -5.326 -4.934 1.00 0.00 C ATOM 534 O VAL A 40 3.997 -5.535 -4.106 1.00 0.00 O ATOM 535 CB VAL A 40 6.988 -4.767 -3.879 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.556 -4.593 -2.426 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.244 -6.253 -4.161 1.00 0.00 C ATOM 0 H VAL A 40 5.244 -2.969 -3.166 1.00 0.00 H new ATOM 0 HA VAL A 40 6.270 -3.996 -5.761 1.00 0.00 H new ATOM 0 HB VAL A 40 7.907 -4.213 -4.072 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.340 -4.965 -1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.382 -3.536 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.637 -5.153 -2.250 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.040 -6.615 -3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.333 -6.821 -3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.541 -6.380 -5.202 1.00 0.00 H new ATOM 547 N THR A 41 4.981 -6.008 -5.997 1.00 0.00 N ATOM 548 CA THR A 41 4.037 -7.099 -6.288 1.00 0.00 C ATOM 549 C THR A 41 4.125 -8.192 -5.214 1.00 0.00 C ATOM 550 O THR A 41 5.197 -8.528 -4.751 1.00 0.00 O ATOM 551 CB THR A 41 4.359 -7.692 -7.665 1.00 0.00 C ATOM 552 OG1 THR A 41 3.143 -8.280 -8.104 1.00 0.00 O ATOM 553 CG2 THR A 41 5.344 -8.858 -7.560 1.00 0.00 C ATOM 0 H THR A 41 5.710 -5.864 -6.696 1.00 0.00 H new ATOM 0 HA THR A 41 3.023 -6.700 -6.287 1.00 0.00 H new ATOM 0 HB THR A 41 4.773 -6.917 -8.310 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.274 -8.682 -8.988 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.548 -9.253 -8.555 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.274 -8.510 -7.110 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.913 -9.644 -6.940 1.00 0.00 H new ATOM 561 N GLY A 42 2.989 -8.723 -4.837 1.00 0.00 N ATOM 562 CA GLY A 42 2.990 -9.793 -3.796 1.00 0.00 C ATOM 563 C GLY A 42 1.563 -10.076 -3.308 1.00 0.00 C ATOM 564 O GLY A 42 0.643 -10.173 -4.094 1.00 0.00 O ATOM 0 H GLY A 42 2.072 -8.465 -5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.427 -10.704 -4.204 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.614 -9.489 -2.955 1.00 0.00 H new ATOM 568 N GLU A 43 1.418 -10.205 -2.015 1.00 0.00 N ATOM 569 CA GLU A 43 0.066 -10.488 -1.445 1.00 0.00 C ATOM 570 C GLU A 43 -0.126 -9.700 -0.142 1.00 0.00 C ATOM 571 O GLU A 43 0.546 -9.955 0.839 1.00 0.00 O ATOM 572 CB GLU A 43 -0.035 -11.992 -1.156 1.00 0.00 C ATOM 573 CG GLU A 43 -1.387 -12.301 -0.504 1.00 0.00 C ATOM 574 CD GLU A 43 -1.551 -13.819 -0.385 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.641 -14.421 0.162 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.576 -14.291 -0.849 1.00 0.00 O ATOM 0 H GLU A 43 2.172 -10.127 -1.332 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.706 -10.188 -2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.072 -12.558 -2.081 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.777 -12.301 -0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.444 -11.838 0.481 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.197 -11.881 -1.101 1.00 0.00 H new ATOM 583 N GLY A 44 -1.043 -8.759 -0.163 1.00 0.00 N ATOM 584 CA GLY A 44 -1.279 -7.922 1.061 1.00 0.00 C ATOM 585 C GLY A 44 -2.756 -7.917 1.452 1.00 0.00 C ATOM 586 O GLY A 44 -3.600 -8.401 0.723 1.00 0.00 O ATOM 0 H GLY A 44 -1.633 -8.535 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.683 -8.307 1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.946 -6.901 0.876 1.00 0.00 H new ATOM 590 N THR A 45 -3.029 -7.365 2.605 1.00 0.00 N ATOM 591 CA THR A 45 -4.406 -7.290 3.088 1.00 0.00 C ATOM 592 C THR A 45 -4.937 -5.836 2.935 1.00 0.00 C ATOM 593 O THR A 45 -4.171 -4.896 3.005 1.00 0.00 O ATOM 594 CB THR A 45 -4.345 -7.649 4.558 1.00 0.00 C ATOM 595 OG1 THR A 45 -2.974 -7.931 4.798 1.00 0.00 O ATOM 596 CG2 THR A 45 -5.085 -8.956 4.900 1.00 0.00 C ATOM 0 H THR A 45 -2.332 -6.961 3.231 1.00 0.00 H new ATOM 0 HA THR A 45 -5.066 -7.955 2.531 1.00 0.00 H new ATOM 0 HB THR A 45 -4.789 -6.840 5.137 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.850 -8.173 5.739 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.001 -9.153 5.969 1.00 0.00 H new ATOM 0 HG22 THR A 45 -6.137 -8.860 4.630 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.642 -9.782 4.343 1.00 0.00 H new ATOM 604 N PRO A 46 -6.241 -5.678 2.733 1.00 0.00 N ATOM 605 CA PRO A 46 -6.845 -4.339 2.634 1.00 0.00 C ATOM 606 C PRO A 46 -6.492 -3.466 3.842 1.00 0.00 C ATOM 607 O PRO A 46 -5.590 -3.771 4.597 1.00 0.00 O ATOM 608 CB PRO A 46 -8.363 -4.595 2.630 1.00 0.00 C ATOM 609 CG PRO A 46 -8.577 -6.136 2.560 1.00 0.00 C ATOM 610 CD PRO A 46 -7.195 -6.792 2.597 1.00 0.00 C ATOM 0 HA PRO A 46 -6.487 -3.814 1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.824 -4.184 3.529 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.833 -4.103 1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.186 -6.477 3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.107 -6.409 1.648 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.111 -7.486 3.433 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.006 -7.363 1.688 1.00 0.00 H new ATOM 618 N GLU A 47 -7.227 -2.394 3.985 1.00 0.00 N ATOM 619 CA GLU A 47 -7.034 -1.494 5.130 1.00 0.00 C ATOM 620 C GLU A 47 -8.413 -1.193 5.760 1.00 0.00 C ATOM 621 O GLU A 47 -8.952 -0.117 5.591 1.00 0.00 O ATOM 622 CB GLU A 47 -6.407 -0.189 4.628 1.00 0.00 C ATOM 623 CG GLU A 47 -6.145 0.716 5.825 1.00 0.00 C ATOM 624 CD GLU A 47 -5.153 1.811 5.430 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.229 2.223 4.284 1.00 0.00 O ATOM 626 OE2 GLU A 47 -4.378 2.176 6.298 1.00 0.00 O ATOM 0 H GLU A 47 -7.963 -2.110 3.338 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.382 -1.954 5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.477 -0.395 4.099 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.074 0.303 3.920 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.078 1.163 6.168 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.747 0.132 6.655 1.00 0.00 H new