USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 5 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.248 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.755 K(o=0.76,f=-5.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0578 X(o=-0.058,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.91 K(o=0.91,f=-2.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= -0.0875 K(o=-0.087,f=-0.61) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.279 7.392 -7.020 1.00 0.00 N ATOM 30 CA VAL A 3 -2.469 7.815 -8.429 1.00 0.00 C ATOM 31 C VAL A 3 -1.845 9.196 -8.706 1.00 0.00 C ATOM 32 O VAL A 3 -1.393 9.443 -9.822 1.00 0.00 O ATOM 33 CB VAL A 3 -3.960 7.787 -8.849 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.230 8.317 -10.270 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.531 6.360 -8.777 1.00 0.00 C ATOM 0 HA VAL A 3 -1.941 7.085 -9.043 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.450 8.452 -8.138 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.298 8.262 -10.482 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.899 9.353 -10.341 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.684 7.712 -10.994 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.579 6.372 -9.077 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.969 5.709 -9.447 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.450 5.987 -7.756 1.00 0.00 H new ATOM 45 N GLU A 4 -1.765 10.069 -7.694 1.00 0.00 N ATOM 46 CA GLU A 4 -0.990 11.314 -7.767 1.00 0.00 C ATOM 47 C GLU A 4 0.450 11.066 -7.303 1.00 0.00 C ATOM 48 O GLU A 4 1.400 11.338 -8.037 1.00 0.00 O ATOM 49 CB GLU A 4 -1.655 12.396 -6.894 1.00 0.00 C ATOM 50 CG GLU A 4 -2.961 12.933 -7.488 1.00 0.00 C ATOM 51 CD GLU A 4 -2.728 13.813 -8.726 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.254 14.964 -8.567 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.038 13.377 -9.861 1.00 0.00 O ATOM 0 H GLU A 4 -2.237 9.932 -6.800 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.967 11.660 -8.800 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.856 11.983 -5.905 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.958 13.223 -6.758 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.605 12.096 -7.758 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.490 13.511 -6.730 1.00 0.00 H new ATOM 60 N GLN A 5 0.610 10.520 -6.093 1.00 0.00 N ATOM 61 CA GLN A 5 1.885 10.428 -5.381 1.00 0.00 C ATOM 62 C GLN A 5 2.917 9.568 -6.117 1.00 0.00 C ATOM 63 O GLN A 5 4.067 9.981 -6.241 1.00 0.00 O ATOM 64 CB GLN A 5 1.585 9.884 -3.976 1.00 0.00 C ATOM 65 CG GLN A 5 2.812 9.803 -3.048 1.00 0.00 C ATOM 66 CD GLN A 5 2.455 9.307 -1.639 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.300 9.095 -1.284 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.429 9.119 -0.775 1.00 0.00 N ATOM 0 H GLN A 5 -0.167 10.119 -5.569 1.00 0.00 H new ATOM 0 HA GLN A 5 2.340 11.416 -5.320 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.832 10.518 -3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.150 8.889 -4.070 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.552 9.134 -3.488 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.274 10.787 -2.976 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.396 9.290 -1.051 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.217 8.802 0.171 1.00 0.00 H new ATOM 77 N CYS A 6 2.527 8.402 -6.645 1.00 0.00 N ATOM 78 CA CYS A 6 3.445 7.504 -7.363 1.00 0.00 C ATOM 79 C CYS A 6 3.672 7.928 -8.821 1.00 0.00 C ATOM 80 O CYS A 6 4.583 7.438 -9.490 1.00 0.00 O ATOM 81 CB CYS A 6 2.896 6.078 -7.275 1.00 0.00 C ATOM 82 SG CYS A 6 4.183 4.813 -7.381 1.00 0.00 S ATOM 0 H CYS A 6 1.570 8.053 -6.588 1.00 0.00 H new ATOM 0 HA CYS A 6 4.425 7.557 -6.889 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.356 5.960 -6.335 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.175 5.923 -8.078 1.00 0.00 H new ATOM 87 N CYS A 7 2.846 8.857 -9.317 1.00 0.00 N ATOM 88 CA CYS A 7 2.943 9.407 -10.670 1.00 0.00 C ATOM 89 C CYS A 7 3.867 10.637 -10.719 1.00 0.00 C ATOM 90 O CYS A 7 4.656 10.771 -11.660 1.00 0.00 O ATOM 91 CB CYS A 7 1.519 9.741 -11.131 1.00 0.00 C ATOM 92 SG CYS A 7 1.299 10.073 -12.903 1.00 0.00 S ATOM 0 H CYS A 7 2.077 9.254 -8.777 1.00 0.00 H new ATOM 0 HA CYS A 7 3.392 8.677 -11.344 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.868 8.911 -10.856 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.176 10.614 -10.575 1.00 0.00 H new ATOM 97 N THR A 8 3.794 11.513 -9.699 1.00 0.00 N ATOM 98 CA THR A 8 4.633 12.720 -9.563 1.00 0.00 C ATOM 99 C THR A 8 5.934 12.456 -8.796 1.00 0.00 C ATOM 100 O THR A 8 6.981 12.998 -9.145 1.00 0.00 O ATOM 101 CB THR A 8 3.800 13.863 -8.961 1.00 0.00 C ATOM 102 OG1 THR A 8 4.430 15.078 -9.306 1.00 0.00 O ATOM 103 CG2 THR A 8 3.636 13.816 -7.439 1.00 0.00 C ATOM 0 H THR A 8 3.135 11.399 -8.929 1.00 0.00 H new ATOM 0 HA THR A 8 4.958 13.026 -10.557 1.00 0.00 H new ATOM 0 HB THR A 8 2.794 13.764 -9.369 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.919 15.828 -8.936 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.034 14.663 -7.112 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.141 12.887 -7.155 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.617 13.864 -6.966 1.00 0.00 H new ATOM 111 N SER A 9 5.894 11.590 -7.781 1.00 0.00 N ATOM 112 CA SER A 9 7.049 11.086 -7.031 1.00 0.00 C ATOM 113 C SER A 9 7.111 9.549 -7.156 1.00 0.00 C ATOM 114 O SER A 9 6.713 9.001 -8.187 1.00 0.00 O ATOM 115 CB SER A 9 6.953 11.580 -5.576 1.00 0.00 C ATOM 116 OG SER A 9 8.152 11.328 -4.849 1.00 0.00 O ATOM 0 H SER A 9 5.013 11.202 -7.443 1.00 0.00 H new ATOM 0 HA SER A 9 7.985 11.469 -7.438 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.742 12.649 -5.569 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.117 11.087 -5.080 1.00 0.00 H new ATOM 0 HG SER A 9 8.053 11.657 -3.931 1.00 0.00 H new ATOM 122 N ILE A 10 7.632 8.834 -6.158 1.00 0.00 N ATOM 123 CA ILE A 10 7.753 7.366 -6.141 1.00 0.00 C ATOM 124 C ILE A 10 6.853 6.718 -5.077 1.00 0.00 C ATOM 125 O ILE A 10 6.475 7.346 -4.085 1.00 0.00 O ATOM 126 CB ILE A 10 9.230 6.938 -5.965 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.854 7.456 -4.644 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.054 7.351 -7.195 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.243 6.879 -4.346 1.00 0.00 C ATOM 0 H ILE A 10 7.994 9.270 -5.310 1.00 0.00 H new ATOM 0 HA ILE A 10 7.404 7.003 -7.108 1.00 0.00 H new ATOM 0 HB ILE A 10 9.249 5.851 -5.889 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.924 8.543 -4.688 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.185 7.213 -3.818 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.091 7.044 -7.058 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.647 6.869 -8.084 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.009 8.433 -7.316 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.613 7.289 -3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.177 5.794 -4.268 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.928 7.144 -5.152 1.00 0.00 H new ATOM 141 N CYS A 11 6.573 5.425 -5.251 1.00 0.00 N ATOM 142 CA CYS A 11 5.967 4.555 -4.234 1.00 0.00 C ATOM 143 C CYS A 11 6.559 3.139 -4.256 1.00 0.00 C ATOM 144 O CYS A 11 7.214 2.734 -5.221 1.00 0.00 O ATOM 145 CB CYS A 11 4.434 4.525 -4.375 1.00 0.00 C ATOM 146 SG CYS A 11 3.763 3.611 -5.794 1.00 0.00 S ATOM 0 H CYS A 11 6.766 4.938 -6.126 1.00 0.00 H new ATOM 0 HA CYS A 11 6.208 4.982 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.017 4.094 -3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.077 5.553 -4.433 1.00 0.00 H new ATOM 151 N SER A 12 6.345 2.390 -3.179 1.00 0.00 N ATOM 152 CA SER A 12 6.893 1.042 -2.965 1.00 0.00 C ATOM 153 C SER A 12 5.818 -0.036 -3.160 1.00 0.00 C ATOM 154 O SER A 12 4.639 0.197 -2.883 1.00 0.00 O ATOM 155 CB SER A 12 7.458 0.928 -1.542 1.00 0.00 C ATOM 156 OG SER A 12 8.334 2.000 -1.223 1.00 0.00 O ATOM 0 H SER A 12 5.767 2.709 -2.402 1.00 0.00 H new ATOM 0 HA SER A 12 7.684 0.885 -3.699 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.635 0.909 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.991 -0.017 -1.440 1.00 0.00 H new ATOM 0 HG SER A 12 8.668 1.888 -0.309 1.00 0.00 H new ATOM 162 N LEU A 13 6.205 -1.253 -3.553 1.00 0.00 N ATOM 163 CA LEU A 13 5.273 -2.380 -3.697 1.00 0.00 C ATOM 164 C LEU A 13 4.581 -2.712 -2.369 1.00 0.00 C ATOM 165 O LEU A 13 3.398 -3.024 -2.348 1.00 0.00 O ATOM 166 CB LEU A 13 6.027 -3.603 -4.247 1.00 0.00 C ATOM 167 CG LEU A 13 6.735 -3.410 -5.607 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.217 -4.775 -6.120 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.865 -2.738 -6.682 1.00 0.00 C ATOM 0 H LEU A 13 7.171 -1.487 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 13 4.491 -2.096 -4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.773 -3.905 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.320 -4.428 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 13 7.570 -2.732 -5.427 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.718 -4.647 -7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.914 -5.208 -5.402 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.362 -5.440 -6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.437 -2.640 -7.605 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.980 -3.347 -6.867 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.560 -1.750 -6.338 1.00 0.00 H new ATOM 181 N TYR A 14 5.283 -2.552 -1.245 1.00 0.00 N ATOM 182 CA TYR A 14 4.707 -2.680 0.098 1.00 0.00 C ATOM 183 C TYR A 14 3.563 -1.675 0.369 1.00 0.00 C ATOM 184 O TYR A 14 2.600 -1.998 1.064 1.00 0.00 O ATOM 185 CB TYR A 14 5.838 -2.514 1.124 1.00 0.00 C ATOM 186 CG TYR A 14 5.388 -2.644 2.567 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.053 -3.910 3.086 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.279 -1.497 3.378 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.605 -4.032 4.414 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.829 -1.613 4.707 1.00 0.00 C ATOM 191 CZ TYR A 14 4.488 -2.882 5.229 1.00 0.00 C ATOM 192 OH TYR A 14 4.055 -3.004 6.517 1.00 0.00 O ATOM 0 H TYR A 14 6.278 -2.328 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 14 4.252 -3.667 0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.607 -3.261 0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.300 -1.536 0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.140 -4.788 2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.541 -0.528 2.980 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.350 -5.004 4.811 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.744 -0.733 5.327 1.00 0.00 H new ATOM 0 HH TYR A 14 4.032 -2.120 6.940 1.00 0.00 H new ATOM 202 N GLN A 15 3.637 -0.477 -0.220 1.00 0.00 N ATOM 203 CA GLN A 15 2.585 0.544 -0.129 1.00 0.00 C ATOM 204 C GLN A 15 1.414 0.202 -1.057 1.00 0.00 C ATOM 205 O GLN A 15 0.261 0.383 -0.669 1.00 0.00 O ATOM 206 CB GLN A 15 3.153 1.939 -0.449 1.00 0.00 C ATOM 207 CG GLN A 15 4.210 2.408 0.568 1.00 0.00 C ATOM 208 CD GLN A 15 4.849 3.731 0.138 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.471 3.828 -0.911 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.717 4.792 0.904 1.00 0.00 N ATOM 0 H GLN A 15 4.438 -0.184 -0.780 1.00 0.00 H new ATOM 0 HA GLN A 15 2.210 0.558 0.894 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.596 1.925 -1.445 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.336 2.660 -0.474 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.747 2.527 1.548 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.982 1.645 0.671 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.201 4.727 1.781 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.130 5.680 0.621 1.00 0.00 H new ATOM 219 N LEU A 16 1.681 -0.360 -2.245 1.00 0.00 N ATOM 220 CA LEU A 16 0.629 -0.909 -3.110 1.00 0.00 C ATOM 221 C LEU A 16 -0.134 -2.055 -2.422 1.00 0.00 C ATOM 222 O LEU A 16 -1.361 -2.105 -2.492 1.00 0.00 O ATOM 223 CB LEU A 16 1.234 -1.360 -4.456 1.00 0.00 C ATOM 224 CG LEU A 16 1.933 -0.254 -5.274 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.344 -0.832 -6.633 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.054 0.985 -5.487 1.00 0.00 C ATOM 0 H LEU A 16 2.622 -0.446 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.099 -0.121 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.954 -2.155 -4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.440 -1.791 -5.065 1.00 0.00 H new ATOM 0 HG LEU A 16 2.803 0.074 -4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.840 -0.060 -7.222 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.027 -1.668 -6.481 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.458 -1.180 -7.164 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.603 1.725 -6.069 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.149 0.701 -6.023 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.785 1.411 -4.520 1.00 0.00 H new ATOM 238 N GLU A 17 0.573 -2.933 -1.705 1.00 0.00 N ATOM 239 CA GLU A 17 -0.012 -4.019 -0.905 1.00 0.00 C ATOM 240 C GLU A 17 -0.911 -3.483 0.229 1.00 0.00 C ATOM 241 O GLU A 17 -1.992 -4.020 0.470 1.00 0.00 O ATOM 242 CB GLU A 17 1.125 -4.895 -0.343 1.00 0.00 C ATOM 243 CG GLU A 17 0.848 -6.403 -0.368 1.00 0.00 C ATOM 244 CD GLU A 17 -0.358 -6.811 0.480 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.264 -6.806 1.728 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.402 -7.177 -0.108 1.00 0.00 O ATOM 0 H GLU A 17 1.592 -2.910 -1.662 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.654 -4.620 -1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.033 -4.697 -0.913 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.323 -4.593 0.686 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.682 -6.718 -1.398 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.731 -6.933 -0.011 1.00 0.00 H new ATOM 253 N ASN A 18 -0.515 -2.387 0.885 1.00 0.00 N ATOM 254 CA ASN A 18 -1.293 -1.751 1.954 1.00 0.00 C ATOM 255 C ASN A 18 -2.659 -1.200 1.475 1.00 0.00 C ATOM 256 O ASN A 18 -3.604 -1.125 2.263 1.00 0.00 O ATOM 257 CB ASN A 18 -0.430 -0.650 2.593 1.00 0.00 C ATOM 258 CG ASN A 18 -1.121 0.000 3.788 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.247 -0.592 4.855 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.587 1.227 3.647 1.00 0.00 N ATOM 0 H ASN A 18 0.365 -1.911 0.686 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.542 -2.511 2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.521 -1.075 2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.204 0.112 1.847 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.055 1.688 4.428 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.479 1.714 2.757 1.00 0.00 H new ATOM 267 N TYR A 19 -2.790 -0.853 0.189 1.00 0.00 N ATOM 268 CA TYR A 19 -4.061 -0.444 -0.433 1.00 0.00 C ATOM 269 C TYR A 19 -5.013 -1.616 -0.761 1.00 0.00 C ATOM 270 O TYR A 19 -6.187 -1.375 -1.058 1.00 0.00 O ATOM 271 CB TYR A 19 -3.772 0.412 -1.684 1.00 0.00 C ATOM 272 CG TYR A 19 -3.723 1.898 -1.396 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.924 2.631 -1.311 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.495 2.551 -1.183 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.896 4.010 -1.037 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.462 3.932 -0.907 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.664 4.672 -0.848 1.00 0.00 C ATOM 278 OH TYR A 19 -3.627 6.017 -0.626 1.00 0.00 O ATOM 0 H TYR A 19 -2.005 -0.848 -0.462 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.596 0.150 0.308 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.821 0.101 -2.116 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.540 0.219 -2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.870 2.131 -1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.573 1.991 -1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.820 4.564 -0.971 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.516 4.426 -0.740 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.697 6.305 -0.517 1.00 0.00 H new ATOM 288 N CYS A 20 -4.554 -2.873 -0.709 1.00 0.00 N ATOM 289 CA CYS A 20 -5.368 -4.054 -1.042 1.00 0.00 C ATOM 290 C CYS A 20 -6.117 -4.666 0.162 1.00 0.00 C ATOM 291 O CYS A 20 -5.741 -4.462 1.322 1.00 0.00 O ATOM 292 CB CYS A 20 -4.473 -5.084 -1.736 1.00 0.00 C ATOM 293 SG CYS A 20 -3.811 -4.485 -3.311 1.00 0.00 S ATOM 0 H CYS A 20 -3.600 -3.103 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.162 -3.729 -1.714 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.647 -5.345 -1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.043 -5.997 -1.910 1.00 0.00 H new ATOM 352 N ASN B 3 11.072 0.366 -5.169 1.00 0.00 N ATOM 353 CA ASN B 3 10.206 1.537 -5.333 1.00 0.00 C ATOM 354 C ASN B 3 10.379 2.186 -6.720 1.00 0.00 C ATOM 355 O ASN B 3 11.480 2.187 -7.274 1.00 0.00 O ATOM 356 CB ASN B 3 10.437 2.541 -4.182 1.00 0.00 C ATOM 357 CG ASN B 3 11.903 2.869 -3.868 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.338 2.773 -2.726 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.711 3.257 -4.838 1.00 0.00 N ATOM 0 HA ASN B 3 9.169 1.206 -5.281 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.920 3.469 -4.425 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.971 2.144 -3.280 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.687 3.473 -4.633 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.359 3.340 -5.792 1.00 0.00 H new ATOM 366 N GLN B 4 9.298 2.718 -7.288 1.00 0.00 N ATOM 367 CA GLN B 4 9.218 3.123 -8.698 1.00 0.00 C ATOM 368 C GLN B 4 8.308 4.345 -8.886 1.00 0.00 C ATOM 369 O GLN B 4 7.514 4.678 -8.010 1.00 0.00 O ATOM 370 CB GLN B 4 8.665 1.951 -9.539 1.00 0.00 C ATOM 371 CG GLN B 4 9.564 0.703 -9.580 1.00 0.00 C ATOM 372 CD GLN B 4 8.994 -0.389 -10.487 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.444 -1.385 -10.037 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.086 -0.248 -11.796 1.00 0.00 N ATOM 0 H GLN B 4 8.433 2.885 -6.774 1.00 0.00 H new ATOM 0 HA GLN B 4 10.223 3.390 -9.026 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.691 1.666 -9.142 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.504 2.299 -10.559 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.557 0.984 -9.932 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.683 0.309 -8.571 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.541 0.576 -12.189 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.702 -0.963 -12.414 1.00 0.00 H new ATOM 383 N HIS B 5 8.387 4.981 -10.057 1.00 0.00 N ATOM 384 CA HIS B 5 7.304 5.813 -10.591 1.00 0.00 C ATOM 385 C HIS B 5 6.292 4.909 -11.321 1.00 0.00 C ATOM 386 O HIS B 5 6.694 4.058 -12.122 1.00 0.00 O ATOM 387 CB HIS B 5 7.856 6.847 -11.586 1.00 0.00 C ATOM 388 CG HIS B 5 8.905 7.784 -11.049 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.705 8.806 -10.151 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.217 7.839 -11.432 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.870 9.455 -9.986 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.831 8.900 -10.749 1.00 0.00 N ATOM 0 H HIS B 5 9.205 4.934 -10.664 1.00 0.00 H new ATOM 0 HA HIS B 5 6.823 6.338 -9.766 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.276 6.313 -12.439 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.023 7.442 -11.961 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.824 9.032 -9.690 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.698 7.179 -12.139 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.015 10.303 -9.333 1.00 0.00 H new ATOM 400 N LEU B 6 4.992 5.098 -11.080 1.00 0.00 N ATOM 401 CA LEU B 6 3.904 4.279 -11.613 1.00 0.00 C ATOM 402 C LEU B 6 2.651 5.150 -11.763 1.00 0.00 C ATOM 403 O LEU B 6 2.314 5.924 -10.867 1.00 0.00 O ATOM 404 CB LEU B 6 3.610 3.100 -10.662 1.00 0.00 C ATOM 405 CG LEU B 6 4.697 2.018 -10.513 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.321 1.082 -9.359 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.852 1.197 -11.804 1.00 0.00 C ATOM 0 H LEU B 6 4.657 5.856 -10.485 1.00 0.00 H new ATOM 0 HA LEU B 6 4.194 3.879 -12.584 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.405 3.509 -9.673 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.696 2.614 -11.002 1.00 0.00 H new ATOM 0 HG LEU B 6 5.647 2.512 -10.308 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.087 0.314 -9.249 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.247 1.655 -8.435 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.362 0.610 -9.571 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.627 0.443 -11.665 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.907 0.707 -12.040 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.132 1.858 -12.624 1.00 0.00 H new ATOM 419 N CYS B 7 1.934 5.017 -12.882 1.00 0.00 N ATOM 420 CA CYS B 7 0.749 5.828 -13.180 1.00 0.00 C ATOM 421 C CYS B 7 -0.199 5.124 -14.153 1.00 0.00 C ATOM 422 O CYS B 7 0.226 4.298 -14.964 1.00 0.00 O ATOM 423 CB CYS B 7 1.210 7.188 -13.726 1.00 0.00 C ATOM 424 SG CYS B 7 0.058 8.564 -13.494 1.00 0.00 S ATOM 0 H CYS B 7 2.160 4.340 -13.611 1.00 0.00 H new ATOM 0 HA CYS B 7 0.180 5.977 -12.262 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.156 7.447 -13.250 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.408 7.081 -14.792 1.00 0.00 H new ATOM 429 N GLY B 8 -1.486 5.446 -14.048 1.00 0.00 N ATOM 430 CA GLY B 8 -2.559 4.908 -14.897 1.00 0.00 C ATOM 431 C GLY B 8 -2.611 3.378 -14.912 1.00 0.00 C ATOM 432 O GLY B 8 -2.617 2.724 -13.866 1.00 0.00 O ATOM 0 H GLY B 8 -1.827 6.108 -13.351 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.517 5.294 -14.548 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.422 5.270 -15.916 1.00 0.00 H new ATOM 436 N SER B 9 -2.616 2.797 -16.112 1.00 0.00 N ATOM 437 CA SER B 9 -2.700 1.344 -16.333 1.00 0.00 C ATOM 438 C SER B 9 -1.497 0.603 -15.740 1.00 0.00 C ATOM 439 O SER B 9 -1.626 -0.529 -15.282 1.00 0.00 O ATOM 440 CB SER B 9 -2.780 1.054 -17.839 1.00 0.00 C ATOM 441 OG SER B 9 -3.861 1.749 -18.445 1.00 0.00 O ATOM 0 H SER B 9 -2.561 3.331 -16.979 1.00 0.00 H new ATOM 0 HA SER B 9 -3.598 0.986 -15.829 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.845 1.345 -18.317 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.899 -0.018 -17.999 1.00 0.00 H new ATOM 0 HG SER B 9 -3.885 1.546 -19.403 1.00 0.00 H new ATOM 447 N HIS B 10 -0.332 1.251 -15.677 1.00 0.00 N ATOM 448 CA HIS B 10 0.896 0.677 -15.128 1.00 0.00 C ATOM 449 C HIS B 10 0.804 0.521 -13.598 1.00 0.00 C ATOM 450 O HIS B 10 1.212 -0.503 -13.047 1.00 0.00 O ATOM 451 CB HIS B 10 2.066 1.592 -15.523 1.00 0.00 C ATOM 452 CG HIS B 10 2.037 2.057 -16.957 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.715 3.325 -17.385 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.225 1.290 -18.077 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.731 3.328 -18.729 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.034 2.103 -19.202 1.00 0.00 N ATOM 0 H HIS B 10 -0.215 2.207 -16.013 1.00 0.00 H new ATOM 0 HA HIS B 10 1.052 -0.322 -15.535 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.065 2.465 -14.871 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.002 1.062 -15.344 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.502 4.123 -16.787 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.477 0.240 -18.090 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.529 4.192 -19.344 1.00 0.00 H new ATOM 464 N LEU B 11 0.201 1.506 -12.913 1.00 0.00 N ATOM 465 CA LEU B 11 -0.101 1.442 -11.479 1.00 0.00 C ATOM 466 C LEU B 11 -1.180 0.392 -11.187 1.00 0.00 C ATOM 467 O LEU B 11 -1.022 -0.397 -10.259 1.00 0.00 O ATOM 468 CB LEU B 11 -0.503 2.853 -11.006 1.00 0.00 C ATOM 469 CG LEU B 11 -0.847 2.972 -9.508 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.327 2.593 -8.600 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.265 4.414 -9.203 1.00 0.00 C ATOM 0 H LEU B 11 -0.093 2.380 -13.348 1.00 0.00 H new ATOM 0 HA LEU B 11 0.780 1.123 -10.921 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.313 3.540 -11.230 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.365 3.181 -11.587 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.659 2.274 -9.304 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.028 2.695 -7.557 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.619 1.561 -8.794 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.171 3.253 -8.802 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.510 4.506 -8.145 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.445 5.090 -9.446 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.138 4.674 -9.801 1.00 0.00 H new ATOM 483 N VAL B 12 -2.242 0.341 -12.000 1.00 0.00 N ATOM 484 CA VAL B 12 -3.311 -0.673 -11.886 1.00 0.00 C ATOM 485 C VAL B 12 -2.774 -2.098 -12.111 1.00 0.00 C ATOM 486 O VAL B 12 -3.155 -3.018 -11.387 1.00 0.00 O ATOM 487 CB VAL B 12 -4.481 -0.345 -12.847 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.493 -1.490 -13.014 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.237 0.900 -12.348 1.00 0.00 C ATOM 0 H VAL B 12 -2.390 1.003 -12.761 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.694 -0.639 -10.866 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.022 -0.173 -13.820 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.281 -1.182 -13.702 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.986 -2.368 -13.413 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.931 -1.733 -12.046 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.058 1.124 -13.029 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.634 0.709 -11.351 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.555 1.749 -12.310 1.00 0.00 H new ATOM 499 N GLU B 13 -1.852 -2.284 -13.061 1.00 0.00 N ATOM 500 CA GLU B 13 -1.161 -3.555 -13.301 1.00 0.00 C ATOM 501 C GLU B 13 -0.253 -3.934 -12.123 1.00 0.00 C ATOM 502 O GLU B 13 -0.301 -5.070 -11.655 1.00 0.00 O ATOM 503 CB GLU B 13 -0.360 -3.459 -14.609 1.00 0.00 C ATOM 504 CG GLU B 13 0.260 -4.803 -15.015 1.00 0.00 C ATOM 505 CD GLU B 13 0.905 -4.710 -16.406 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.068 -4.253 -16.511 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.253 -5.099 -17.402 1.00 0.00 O ATOM 0 H GLU B 13 -1.560 -1.542 -13.696 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.905 -4.346 -13.394 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.014 -3.108 -15.407 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.430 -2.717 -14.494 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.010 -5.099 -14.281 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.508 -5.577 -15.016 1.00 0.00 H new ATOM 514 N ALA B 14 0.541 -2.987 -11.607 1.00 0.00 N ATOM 515 CA ALA B 14 1.403 -3.217 -10.444 1.00 0.00 C ATOM 516 C ALA B 14 0.593 -3.645 -9.210 1.00 0.00 C ATOM 517 O ALA B 14 0.907 -4.666 -8.595 1.00 0.00 O ATOM 518 CB ALA B 14 2.224 -1.949 -10.184 1.00 0.00 C ATOM 0 H ALA B 14 0.603 -2.041 -11.985 1.00 0.00 H new ATOM 0 HA ALA B 14 2.082 -4.044 -10.654 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.871 -2.105 -9.321 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.834 -1.725 -11.059 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.551 -1.114 -9.987 1.00 0.00 H new ATOM 524 N LEU B 15 -0.487 -2.921 -8.883 1.00 0.00 N ATOM 525 CA LEU B 15 -1.447 -3.274 -7.830 1.00 0.00 C ATOM 526 C LEU B 15 -1.955 -4.715 -7.987 1.00 0.00 C ATOM 527 O LEU B 15 -1.819 -5.521 -7.064 1.00 0.00 O ATOM 528 CB LEU B 15 -2.620 -2.275 -7.881 1.00 0.00 C ATOM 529 CG LEU B 15 -2.349 -0.921 -7.197 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.382 0.119 -7.658 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.430 -1.035 -5.665 1.00 0.00 C ATOM 0 H LEU B 15 -0.722 -2.049 -9.358 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.950 -3.218 -6.862 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.878 -2.093 -8.924 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.490 -2.735 -7.412 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.342 -0.613 -7.479 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.182 1.072 -7.169 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.315 0.244 -8.739 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.383 -0.221 -7.394 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.233 -0.061 -5.217 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.426 -1.373 -5.377 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.688 -1.752 -5.314 1.00 0.00 H new ATOM 543 N TYR B 16 -2.467 -5.074 -9.164 1.00 0.00 N ATOM 544 CA TYR B 16 -2.944 -6.428 -9.460 1.00 0.00 C ATOM 545 C TYR B 16 -1.863 -7.510 -9.277 1.00 0.00 C ATOM 546 O TYR B 16 -2.131 -8.562 -8.693 1.00 0.00 O ATOM 547 CB TYR B 16 -3.513 -6.456 -10.885 1.00 0.00 C ATOM 548 CG TYR B 16 -3.906 -7.844 -11.362 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.018 -8.496 -10.796 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.120 -8.507 -12.328 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.349 -9.806 -11.196 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.449 -9.814 -12.736 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.565 -10.471 -12.169 1.00 0.00 C ATOM 554 OH TYR B 16 -4.892 -11.737 -12.552 1.00 0.00 O ATOM 0 H TYR B 16 -2.564 -4.428 -9.947 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.724 -6.669 -8.738 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.387 -5.806 -10.930 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.773 -6.043 -11.570 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.619 -7.991 -10.054 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.262 -8.010 -12.756 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.202 -10.304 -10.759 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.849 -10.314 -13.482 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.255 -12.049 -13.228 1.00 0.00 H new ATOM 564 N LEU B 17 -0.632 -7.249 -9.737 1.00 0.00 N ATOM 565 CA LEU B 17 0.483 -8.204 -9.662 1.00 0.00 C ATOM 566 C LEU B 17 1.079 -8.325 -8.253 1.00 0.00 C ATOM 567 O LEU B 17 1.504 -9.412 -7.864 1.00 0.00 O ATOM 568 CB LEU B 17 1.563 -7.826 -10.695 1.00 0.00 C ATOM 569 CG LEU B 17 1.145 -8.020 -12.168 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.271 -7.505 -13.076 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.847 -9.484 -12.522 1.00 0.00 C ATOM 0 H LEU B 17 -0.380 -6.363 -10.175 1.00 0.00 H new ATOM 0 HA LEU B 17 0.084 -9.190 -9.900 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.840 -6.783 -10.545 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.454 -8.423 -10.503 1.00 0.00 H new ATOM 0 HG LEU B 17 0.223 -7.459 -12.319 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.986 -7.637 -14.120 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.443 -6.447 -12.878 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.185 -8.065 -12.876 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.559 -9.553 -13.571 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.737 -10.089 -12.350 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.033 -9.851 -11.897 1.00 0.00 H new ATOM 583 N VAL B 18 1.067 -7.244 -7.475 1.00 0.00 N ATOM 584 CA VAL B 18 1.486 -7.227 -6.062 1.00 0.00 C ATOM 585 C VAL B 18 0.491 -8.001 -5.190 1.00 0.00 C ATOM 586 O VAL B 18 0.904 -8.784 -4.335 1.00 0.00 O ATOM 587 CB VAL B 18 1.652 -5.774 -5.549 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.711 -5.652 -4.014 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.945 -5.161 -6.111 1.00 0.00 C ATOM 0 H VAL B 18 0.760 -6.331 -7.811 1.00 0.00 H new ATOM 0 HA VAL B 18 2.455 -7.721 -5.993 1.00 0.00 H new ATOM 0 HB VAL B 18 0.763 -5.245 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.828 -4.604 -3.736 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.789 -6.041 -3.582 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.558 -6.224 -3.636 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.053 -4.140 -5.745 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.800 -5.755 -5.787 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.900 -5.153 -7.200 1.00 0.00 H new ATOM 599 N CYS B 19 -0.811 -7.790 -5.403 1.00 0.00 N ATOM 600 CA CYS B 19 -1.856 -8.289 -4.495 1.00 0.00 C ATOM 601 C CYS B 19 -2.459 -9.642 -4.906 1.00 0.00 C ATOM 602 O CYS B 19 -2.943 -10.383 -4.046 1.00 0.00 O ATOM 603 CB CYS B 19 -2.923 -7.200 -4.343 1.00 0.00 C ATOM 604 SG CYS B 19 -2.220 -5.684 -3.650 1.00 0.00 S ATOM 0 H CYS B 19 -1.172 -7.272 -6.204 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.391 -8.497 -3.531 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.368 -6.986 -5.315 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -3.724 -7.560 -3.698 1.00 0.00 H new ATOM 609 N GLY B 20 -2.408 -10.002 -6.194 1.00 0.00 N ATOM 610 CA GLY B 20 -2.848 -11.307 -6.708 1.00 0.00 C ATOM 611 C GLY B 20 -4.336 -11.561 -6.459 1.00 0.00 C ATOM 612 O GLY B 20 -5.194 -10.947 -7.091 1.00 0.00 O ATOM 0 H GLY B 20 -2.053 -9.383 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.648 -11.359 -7.778 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.263 -12.096 -6.235 1.00 0.00 H new ATOM 616 N GLU B 21 -4.635 -12.486 -5.540 1.00 0.00 N ATOM 617 CA GLU B 21 -6.007 -12.833 -5.135 1.00 0.00 C ATOM 618 C GLU B 21 -6.669 -11.754 -4.254 1.00 0.00 C ATOM 619 O GLU B 21 -7.902 -11.665 -4.226 1.00 0.00 O ATOM 620 CB GLU B 21 -6.003 -14.183 -4.394 1.00 0.00 C ATOM 621 CG GLU B 21 -5.587 -15.349 -5.300 1.00 0.00 C ATOM 622 CD GLU B 21 -5.640 -16.686 -4.542 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.621 -17.079 -3.925 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.697 -17.357 -4.562 1.00 0.00 O ATOM 0 H GLU B 21 -3.922 -13.024 -5.048 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.600 -12.902 -6.047 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.322 -14.126 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.998 -14.376 -3.992 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -6.246 -15.393 -6.167 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.578 -15.180 -5.675 1.00 0.00 H new ATOM 631 N ARG B 22 -5.884 -10.923 -3.549 1.00 0.00 N ATOM 632 CA ARG B 22 -6.391 -9.762 -2.794 1.00 0.00 C ATOM 633 C ARG B 22 -6.807 -8.637 -3.753 1.00 0.00 C ATOM 634 O ARG B 22 -6.122 -8.361 -4.742 1.00 0.00 O ATOM 635 CB ARG B 22 -5.351 -9.273 -1.771 1.00 0.00 C ATOM 636 CG ARG B 22 -5.331 -10.168 -0.516 1.00 0.00 C ATOM 637 CD ARG B 22 -4.073 -10.000 0.349 1.00 0.00 C ATOM 638 NE ARG B 22 -3.677 -8.601 0.583 1.00 0.00 N ATOM 639 CZ ARG B 22 -4.254 -7.680 1.338 1.00 0.00 C ATOM 640 NH1 ARG B 22 -5.391 -7.872 1.968 1.00 0.00 N ATOM 641 NH2 ARG B 22 -3.659 -6.519 1.445 1.00 0.00 N ATOM 0 H ARG B 22 -4.872 -11.038 -3.486 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.275 -10.073 -2.237 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.362 -9.266 -2.230 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -5.576 -8.246 -1.484 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.209 -9.946 0.090 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.412 -11.210 -0.824 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.242 -10.483 1.312 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.245 -10.524 -0.129 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.836 -8.298 0.092 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -5.874 -8.767 1.888 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -5.791 -7.126 2.537 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.781 -6.349 0.955 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.074 -5.784 2.018 1.00 0.00 H new ATOM 655 N GLY B 23 -7.928 -7.979 -3.454 1.00 0.00 N ATOM 656 CA GLY B 23 -8.553 -6.957 -4.301 1.00 0.00 C ATOM 657 C GLY B 23 -7.925 -5.588 -4.070 1.00 0.00 C ATOM 658 O GLY B 23 -7.814 -5.144 -2.926 1.00 0.00 O ATOM 0 H GLY B 23 -8.443 -8.146 -2.590 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.447 -7.236 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.621 -6.910 -4.090 1.00 0.00 H new ATOM 662 N PHE B 24 -7.508 -4.918 -5.146 1.00 0.00 N ATOM 663 CA PHE B 24 -6.843 -3.617 -5.086 1.00 0.00 C ATOM 664 C PHE B 24 -7.814 -2.430 -5.169 1.00 0.00 C ATOM 665 O PHE B 24 -8.974 -2.571 -5.564 1.00 0.00 O ATOM 666 CB PHE B 24 -5.770 -3.552 -6.179 1.00 0.00 C ATOM 667 CG PHE B 24 -6.277 -3.627 -7.608 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.666 -2.453 -8.283 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.355 -4.867 -8.269 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.142 -2.524 -9.604 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.831 -4.937 -9.589 1.00 0.00 C ATOM 672 CZ PHE B 24 -7.226 -3.764 -10.256 1.00 0.00 C ATOM 0 H PHE B 24 -7.625 -5.270 -6.096 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.374 -3.527 -4.106 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.212 -2.623 -6.060 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.066 -4.369 -6.020 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.598 -1.497 -7.785 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.048 -5.768 -7.760 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.443 -1.623 -10.118 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.893 -5.891 -10.091 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.594 -3.817 -11.270 1.00 0.00 H new ATOM 682 N PHE B 25 -7.300 -1.242 -4.830 1.00 0.00 N ATOM 683 CA PHE B 25 -8.000 0.036 -4.940 1.00 0.00 C ATOM 684 C PHE B 25 -7.000 1.166 -5.229 1.00 0.00 C ATOM 685 O PHE B 25 -6.211 1.556 -4.367 1.00 0.00 O ATOM 686 CB PHE B 25 -8.805 0.299 -3.656 1.00 0.00 C ATOM 687 CG PHE B 25 -9.509 1.642 -3.630 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.580 1.894 -4.506 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.095 2.647 -2.731 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.233 3.138 -4.484 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.750 3.888 -2.706 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.818 4.135 -3.587 1.00 0.00 C ATOM 0 H PHE B 25 -6.355 -1.144 -4.460 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.701 -0.001 -5.774 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.547 -0.490 -3.537 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.133 0.236 -2.800 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.901 1.129 -5.198 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.270 2.461 -2.059 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.055 3.327 -5.158 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.434 4.652 -2.011 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.319 5.092 -3.573 1.00 0.00 H new