USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN :FLIP amide:sc= -2.59! C(o=-10!,f=-3.9!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -1.33 F(o=-10!,f=-3.9) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 18 ASN :FLIP amide:sc= -0.406 F(o=-2.8!,f=-0.41) USER MOD Single : A 19 TYR OH : rot -169:sc= -0.514 USER MOD Single : A 21 ASN : amide:sc= -2.74! C(o=-2.7!,f=-7.8!) USER MOD Single : B 5 HIS : no HE2:sc= -5.98! C(o=-6!,f=-9.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0579 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -5.91! C(o=-7.3!,f=-5.9!) USER MOD Single : B 16 TYR OH : rot -149:sc= 0.876 USER MOD Single : B 25 TYR OH : rot -15:sc= -0.286 USER MOD Single : B 26 THR OG1 : rot -111:sc= -0.977! USER MOD Single : B 28 LYS NZ :NH3+ -127:sc= -3.37! (180deg=-6.22!) USER MOD Single : B 29 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 4.859 -4.550 -8.270 1.00 1.38 N ATOM 11 CA ILE A 2 3.875 -4.034 -7.226 1.00 1.26 C ATOM 12 C ILE A 2 4.146 -4.419 -5.716 1.00 1.20 C ATOM 13 O ILE A 2 4.431 -3.570 -4.890 1.00 1.06 O ATOM 14 CB ILE A 2 2.475 -4.523 -7.789 1.00 1.55 C ATOM 15 CG1 ILE A 2 1.299 -4.094 -6.908 1.00 1.42 C ATOM 16 CG2 ILE A 2 2.391 -6.054 -8.002 1.00 2.04 C ATOM 17 CD1 ILE A 2 1.076 -2.570 -7.069 1.00 1.23 C ATOM 0 HA ILE A 2 3.955 -2.952 -7.123 1.00 1.26 H new ATOM 0 HB ILE A 2 2.401 -4.033 -8.760 1.00 1.55 H new ATOM 0 HG12 ILE A 2 0.398 -4.638 -7.192 1.00 1.42 H new ATOM 0 HG13 ILE A 2 1.502 -4.336 -5.865 1.00 1.42 H new ATOM 0 HG21 ILE A 2 1.405 -6.314 -8.388 1.00 2.04 H new ATOM 0 HG22 ILE A 2 3.154 -6.364 -8.716 1.00 2.04 H new ATOM 0 HG23 ILE A 2 2.554 -6.563 -7.052 1.00 2.04 H new ATOM 0 HD11 ILE A 2 0.240 -2.257 -6.444 1.00 1.23 H new ATOM 0 HD12 ILE A 2 1.976 -2.036 -6.764 1.00 1.23 H new ATOM 0 HD13 ILE A 2 0.855 -2.343 -8.112 1.00 1.23 H new ATOM 29 N VAL A 3 4.075 -5.674 -5.382 1.00 1.33 N ATOM 30 CA VAL A 3 4.313 -6.166 -3.999 1.00 1.35 C ATOM 31 C VAL A 3 5.668 -5.753 -3.355 1.00 0.97 C ATOM 32 O VAL A 3 5.683 -4.933 -2.442 1.00 0.78 O ATOM 33 CB VAL A 3 4.089 -7.686 -4.149 1.00 1.72 C ATOM 34 CG1 VAL A 3 2.596 -7.963 -4.394 1.00 1.79 C ATOM 35 CG2 VAL A 3 4.877 -8.362 -5.301 1.00 3.27 C ATOM 0 H VAL A 3 3.850 -6.415 -6.046 1.00 1.33 H new ATOM 0 HA VAL A 3 3.643 -5.706 -3.273 1.00 1.35 H new ATOM 0 HB VAL A 3 4.457 -8.113 -3.216 1.00 1.72 H new ATOM 0 HG11 VAL A 3 2.438 -9.036 -4.500 1.00 1.79 H new ATOM 0 HG12 VAL A 3 2.014 -7.592 -3.551 1.00 1.79 H new ATOM 0 HG13 VAL A 3 2.277 -7.457 -5.305 1.00 1.79 H new ATOM 0 HG21 VAL A 3 4.650 -9.428 -5.321 1.00 3.27 H new ATOM 0 HG22 VAL A 3 4.590 -7.912 -6.251 1.00 3.27 H new ATOM 0 HG23 VAL A 3 5.946 -8.222 -5.142 1.00 3.27 H new ATOM 45 N GLU A 4 6.783 -6.286 -3.793 1.00 0.97 N ATOM 46 CA GLU A 4 8.054 -5.855 -3.161 1.00 0.67 C ATOM 47 C GLU A 4 8.170 -4.333 -3.427 1.00 0.57 C ATOM 48 O GLU A 4 8.853 -3.632 -2.707 1.00 0.48 O ATOM 49 CB GLU A 4 9.275 -6.637 -3.765 1.00 1.35 C ATOM 50 CG GLU A 4 9.782 -6.063 -5.134 1.00 1.69 C ATOM 51 CD GLU A 4 8.887 -6.332 -6.299 1.00 1.31 C ATOM 52 OE1 GLU A 4 8.033 -7.197 -6.229 1.00 0.89 O ATOM 53 OE2 GLU A 4 9.085 -5.650 -7.284 1.00 1.79 O ATOM 0 H GLU A 4 6.862 -6.979 -4.537 1.00 0.97 H new ATOM 0 HA GLU A 4 8.059 -6.066 -2.092 1.00 0.67 H new ATOM 0 HB2 GLU A 4 10.096 -6.619 -3.048 1.00 1.35 H new ATOM 0 HB3 GLU A 4 8.994 -7.681 -3.902 1.00 1.35 H new ATOM 0 HG2 GLU A 4 9.910 -4.985 -5.034 1.00 1.69 H new ATOM 0 HG3 GLU A 4 10.765 -6.483 -5.345 1.00 1.69 H new ATOM 60 N GLN A 5 7.516 -3.821 -4.455 1.00 0.79 N ATOM 61 CA GLN A 5 7.599 -2.349 -4.717 1.00 0.91 C ATOM 62 C GLN A 5 7.213 -1.690 -3.360 1.00 0.84 C ATOM 63 O GLN A 5 7.968 -0.974 -2.743 1.00 0.76 O ATOM 64 CB GLN A 5 6.588 -1.955 -5.849 1.00 1.04 C ATOM 65 CG GLN A 5 7.167 -0.757 -6.699 1.00 1.32 C ATOM 66 CD GLN A 5 7.644 0.415 -5.854 1.00 0.80 C ATOM 67 OE1 GLN A 5 7.063 0.726 -4.758 1.00 1.50 O flip ATOM 68 NE2 GLN A 5 8.588 1.085 -6.191 1.00 0.70 N flip ATOM 0 H GLN A 5 6.941 -4.352 -5.109 1.00 0.79 H new ATOM 0 HA GLN A 5 8.585 -2.028 -5.054 1.00 0.91 H new ATOM 0 HB2 GLN A 5 6.401 -2.813 -6.495 1.00 1.04 H new ATOM 0 HB3 GLN A 5 5.631 -1.671 -5.411 1.00 1.04 H new ATOM 0 HG2 GLN A 5 7.998 -1.120 -7.304 1.00 1.32 H new ATOM 0 HG3 GLN A 5 6.399 -0.408 -7.389 1.00 1.32 H new ATOM 0 HE21 GLN A 5 9.081 0.872 -7.058 1.00 0.70 H new ATOM 0 HE22 GLN A 5 8.894 1.865 -5.609 1.00 0.70 H new ATOM 77 N CYS A 6 6.026 -1.969 -2.918 1.00 0.88 N ATOM 78 CA CYS A 6 5.554 -1.397 -1.612 1.00 0.87 C ATOM 79 C CYS A 6 6.385 -1.840 -0.411 1.00 0.77 C ATOM 80 O CYS A 6 6.708 -1.050 0.456 1.00 0.97 O ATOM 81 CB CYS A 6 4.087 -1.803 -1.496 1.00 1.04 C ATOM 82 SG CYS A 6 3.265 -1.458 0.069 1.00 1.81 S ATOM 0 H CYS A 6 5.353 -2.568 -3.397 1.00 0.88 H new ATOM 0 HA CYS A 6 5.672 -0.313 -1.604 1.00 0.87 H new ATOM 0 HB2 CYS A 6 3.533 -1.300 -2.288 1.00 1.04 H new ATOM 0 HB3 CYS A 6 4.016 -2.874 -1.687 1.00 1.04 H new ATOM 87 N CYS A 7 6.735 -3.079 -0.319 1.00 0.55 N ATOM 88 CA CYS A 7 7.548 -3.441 0.859 1.00 0.53 C ATOM 89 C CYS A 7 9.014 -2.960 0.687 1.00 0.71 C ATOM 90 O CYS A 7 9.488 -2.094 1.392 1.00 1.32 O ATOM 91 CB CYS A 7 7.383 -4.904 0.985 1.00 0.49 C ATOM 92 SG CYS A 7 8.341 -5.717 2.280 1.00 1.33 S ATOM 0 H CYS A 7 6.508 -3.828 -0.973 1.00 0.55 H new ATOM 0 HA CYS A 7 7.232 -2.954 1.781 1.00 0.53 H new ATOM 0 HB2 CYS A 7 6.328 -5.114 1.159 1.00 0.49 H new ATOM 0 HB3 CYS A 7 7.645 -5.360 0.030 1.00 0.49 H new ATOM 97 N THR A 8 9.739 -3.480 -0.249 1.00 0.63 N ATOM 98 CA THR A 8 11.161 -3.009 -0.423 1.00 0.64 C ATOM 99 C THR A 8 11.242 -1.561 -0.908 1.00 0.52 C ATOM 100 O THR A 8 12.035 -0.795 -0.400 1.00 0.52 O ATOM 101 CB THR A 8 11.903 -3.867 -1.445 1.00 0.77 C ATOM 102 OG1 THR A 8 12.095 -5.100 -0.778 1.00 0.82 O ATOM 103 CG2 THR A 8 13.341 -3.408 -1.604 1.00 1.11 C ATOM 0 H THR A 8 9.430 -4.201 -0.901 1.00 0.63 H new ATOM 0 HA THR A 8 11.618 -3.091 0.563 1.00 0.64 H new ATOM 0 HB THR A 8 11.359 -3.861 -2.389 1.00 0.77 H new ATOM 0 HG1 THR A 8 12.569 -5.721 -1.369 1.00 0.82 H new ATOM 0 HG21 THR A 8 13.845 -4.037 -2.338 1.00 1.11 H new ATOM 0 HG22 THR A 8 13.357 -2.372 -1.942 1.00 1.11 H new ATOM 0 HG23 THR A 8 13.855 -3.485 -0.646 1.00 1.11 H new ATOM 111 N SER A 9 10.432 -1.189 -1.855 1.00 0.54 N ATOM 112 CA SER A 9 10.480 0.211 -2.372 1.00 0.62 C ATOM 113 C SER A 9 9.490 1.311 -1.952 1.00 0.90 C ATOM 114 O SER A 9 8.616 1.748 -2.678 1.00 1.69 O ATOM 115 CB SER A 9 10.429 0.228 -3.891 1.00 0.68 C ATOM 116 OG SER A 9 11.430 -0.704 -4.307 1.00 0.76 O ATOM 0 H SER A 9 9.737 -1.791 -2.296 1.00 0.54 H new ATOM 0 HA SER A 9 11.409 0.488 -1.874 1.00 0.62 H new ATOM 0 HB2 SER A 9 9.444 -0.062 -4.256 1.00 0.68 H new ATOM 0 HB3 SER A 9 10.632 1.225 -4.281 1.00 0.68 H new ATOM 0 HG SER A 9 11.452 -0.746 -5.286 1.00 0.76 H new ATOM 122 N ILE A 10 9.654 1.744 -0.744 1.00 0.26 N ATOM 123 CA ILE A 10 8.791 2.841 -0.188 1.00 0.42 C ATOM 124 C ILE A 10 7.248 3.007 -0.520 1.00 0.50 C ATOM 125 O ILE A 10 6.834 3.644 -1.463 1.00 0.76 O ATOM 126 CB ILE A 10 9.719 4.034 -0.559 1.00 0.71 C ATOM 127 CG1 ILE A 10 10.844 4.178 0.476 1.00 0.72 C ATOM 128 CG2 ILE A 10 9.138 5.354 -0.889 1.00 0.85 C ATOM 129 CD1 ILE A 10 12.069 3.393 -0.004 1.00 1.71 C ATOM 0 H ILE A 10 10.357 1.387 -0.097 1.00 0.26 H new ATOM 0 HA ILE A 10 8.537 2.661 0.857 1.00 0.42 H new ATOM 0 HB ILE A 10 10.083 3.722 -1.538 1.00 0.71 H new ATOM 0 HG12 ILE A 10 11.100 5.229 0.610 1.00 0.72 H new ATOM 0 HG13 ILE A 10 10.514 3.804 1.445 1.00 0.72 H new ATOM 0 HG21 ILE A 10 9.939 6.056 -1.120 1.00 0.85 H new ATOM 0 HG22 ILE A 10 8.480 5.256 -1.753 1.00 0.85 H new ATOM 0 HG23 ILE A 10 8.566 5.723 -0.038 1.00 0.85 H new ATOM 0 HD11 ILE A 10 12.873 3.490 0.726 1.00 1.71 H new ATOM 0 HD12 ILE A 10 11.806 2.341 -0.116 1.00 1.71 H new ATOM 0 HD13 ILE A 10 12.401 3.788 -0.964 1.00 1.71 H new ATOM 141 N CYS A 11 6.428 2.437 0.329 1.00 0.95 N ATOM 142 CA CYS A 11 4.910 2.455 0.211 1.00 1.32 C ATOM 143 C CYS A 11 3.934 3.380 1.005 1.00 1.89 C ATOM 144 O CYS A 11 3.319 2.949 1.955 1.00 3.21 O ATOM 145 CB CYS A 11 4.510 1.066 0.461 1.00 1.36 C ATOM 146 SG CYS A 11 2.894 0.511 -0.111 1.00 1.24 S ATOM 0 H CYS A 11 6.758 1.928 1.149 1.00 0.95 H new ATOM 0 HA CYS A 11 4.782 2.927 -0.763 1.00 1.32 H new ATOM 0 HB2 CYS A 11 5.261 0.420 0.006 1.00 1.36 H new ATOM 0 HB3 CYS A 11 4.555 0.898 1.537 1.00 1.36 H new ATOM 151 N SER A 12 3.769 4.633 0.658 1.00 1.15 N ATOM 152 CA SER A 12 2.817 5.467 1.444 1.00 1.71 C ATOM 153 C SER A 12 1.779 6.079 0.540 1.00 1.14 C ATOM 154 O SER A 12 1.688 5.750 -0.617 1.00 0.67 O ATOM 155 CB SER A 12 3.533 6.624 2.199 1.00 2.72 C ATOM 156 OG SER A 12 3.882 7.626 1.238 1.00 1.70 O ATOM 0 H SER A 12 4.240 5.102 -0.115 1.00 1.15 H new ATOM 0 HA SER A 12 2.353 4.800 2.171 1.00 1.71 H new ATOM 0 HB2 SER A 12 2.880 7.041 2.965 1.00 2.72 H new ATOM 0 HB3 SER A 12 4.424 6.255 2.706 1.00 2.72 H new ATOM 0 HG SER A 12 4.334 8.369 1.690 1.00 1.70 H new ATOM 162 N LEU A 13 1.039 6.943 1.136 1.00 1.49 N ATOM 163 CA LEU A 13 -0.077 7.721 0.503 1.00 1.13 C ATOM 164 C LEU A 13 -0.131 7.586 -1.044 1.00 1.03 C ATOM 165 O LEU A 13 -0.918 6.832 -1.569 1.00 0.83 O ATOM 166 CB LEU A 13 0.165 9.166 1.046 1.00 1.43 C ATOM 167 CG LEU A 13 -0.824 10.196 0.496 1.00 0.67 C ATOM 168 CD1 LEU A 13 -2.267 9.757 0.757 1.00 1.94 C ATOM 169 CD2 LEU A 13 -0.617 11.500 1.261 1.00 1.12 C ATOM 0 H LEU A 13 1.163 7.170 2.123 1.00 1.49 H new ATOM 0 HA LEU A 13 -1.070 7.354 0.763 1.00 1.13 H new ATOM 0 HB2 LEU A 13 0.097 9.153 2.134 1.00 1.43 H new ATOM 0 HB3 LEU A 13 1.179 9.476 0.793 1.00 1.43 H new ATOM 0 HG LEU A 13 -0.657 10.305 -0.576 1.00 0.67 H new ATOM 0 HD11 LEU A 13 -2.953 10.504 0.358 1.00 1.94 H new ATOM 0 HD12 LEU A 13 -2.450 8.799 0.269 1.00 1.94 H new ATOM 0 HD13 LEU A 13 -2.428 9.654 1.830 1.00 1.94 H new ATOM 0 HD21 LEU A 13 -1.311 12.254 0.889 1.00 1.12 H new ATOM 0 HD22 LEU A 13 -0.799 11.332 2.322 1.00 1.12 H new ATOM 0 HD23 LEU A 13 0.407 11.847 1.119 1.00 1.12 H new ATOM 181 N TYR A 14 0.741 8.285 -1.699 1.00 1.24 N ATOM 182 CA TYR A 14 0.834 8.283 -3.216 1.00 1.28 C ATOM 183 C TYR A 14 0.766 6.844 -3.760 1.00 1.09 C ATOM 184 O TYR A 14 0.050 6.485 -4.677 1.00 1.07 O ATOM 185 CB TYR A 14 2.177 8.984 -3.605 1.00 1.54 C ATOM 186 CG TYR A 14 2.496 10.015 -2.526 1.00 2.27 C ATOM 187 CD1 TYR A 14 1.583 10.994 -2.216 1.00 2.65 C ATOM 188 CD2 TYR A 14 3.681 9.958 -1.835 1.00 2.80 C ATOM 189 CE1 TYR A 14 1.851 11.908 -1.223 1.00 3.35 C ATOM 190 CE2 TYR A 14 3.948 10.873 -0.841 1.00 3.45 C ATOM 191 CZ TYR A 14 3.040 11.853 -0.526 1.00 3.67 C ATOM 192 OH TYR A 14 3.315 12.769 0.468 1.00 4.38 O ATOM 0 H TYR A 14 1.428 8.887 -1.246 1.00 1.24 H new ATOM 0 HA TYR A 14 -0.004 8.823 -3.657 1.00 1.28 H new ATOM 0 HB2 TYR A 14 2.981 8.252 -3.683 1.00 1.54 H new ATOM 0 HB3 TYR A 14 2.088 9.465 -4.579 1.00 1.54 H new ATOM 0 HD1 TYR A 14 0.649 11.046 -2.755 1.00 2.65 H new ATOM 0 HD2 TYR A 14 4.406 9.193 -2.072 1.00 2.80 H new ATOM 0 HE1 TYR A 14 1.126 12.673 -0.988 1.00 3.35 H new ATOM 0 HE2 TYR A 14 4.883 10.819 -0.303 1.00 3.45 H new ATOM 0 HH TYR A 14 4.196 12.580 0.853 1.00 4.38 H new ATOM 202 N GLN A 15 1.564 6.023 -3.142 1.00 0.99 N ATOM 203 CA GLN A 15 1.612 4.592 -3.540 1.00 0.81 C ATOM 204 C GLN A 15 0.214 4.042 -3.207 1.00 0.76 C ATOM 205 O GLN A 15 -0.492 3.659 -4.112 1.00 0.73 O ATOM 206 CB GLN A 15 2.732 3.935 -2.735 1.00 0.74 C ATOM 207 CG GLN A 15 2.765 2.419 -3.142 1.00 0.67 C ATOM 208 CD GLN A 15 4.170 1.862 -3.274 1.00 1.64 C ATOM 209 OE1 GLN A 15 5.153 2.571 -2.873 1.00 2.62 O flip ATOM 210 NE2 GLN A 15 4.410 0.775 -3.746 1.00 1.67 N flip ATOM 0 H GLN A 15 2.187 6.282 -2.377 1.00 0.99 H new ATOM 0 HA GLN A 15 1.828 4.409 -4.593 1.00 0.81 H new ATOM 0 HB2 GLN A 15 3.689 4.412 -2.947 1.00 0.74 H new ATOM 0 HB3 GLN A 15 2.552 4.043 -1.665 1.00 0.74 H new ATOM 0 HG2 GLN A 15 2.220 1.838 -2.397 1.00 0.67 H new ATOM 0 HG3 GLN A 15 2.242 2.293 -4.090 1.00 0.67 H new ATOM 0 HE21 GLN A 15 3.648 0.183 -4.076 1.00 1.67 H new ATOM 0 HE22 GLN A 15 5.375 0.450 -3.814 1.00 1.67 H new ATOM 219 N LEU A 16 -0.146 4.013 -1.948 1.00 0.76 N ATOM 220 CA LEU A 16 -1.490 3.511 -1.498 1.00 0.76 C ATOM 221 C LEU A 16 -2.564 3.847 -2.586 1.00 0.72 C ATOM 222 O LEU A 16 -3.305 3.004 -3.041 1.00 0.66 O ATOM 223 CB LEU A 16 -1.779 4.176 -0.117 1.00 0.84 C ATOM 224 CG LEU A 16 -0.652 3.778 0.858 1.00 0.95 C ATOM 225 CD1 LEU A 16 -0.802 4.514 2.185 1.00 1.19 C ATOM 226 CD2 LEU A 16 -0.696 2.314 1.201 1.00 1.57 C ATOM 0 H LEU A 16 0.454 4.327 -1.185 1.00 0.76 H new ATOM 0 HA LEU A 16 -1.515 2.428 -1.377 1.00 0.76 H new ATOM 0 HB2 LEU A 16 -1.826 5.260 -0.220 1.00 0.84 H new ATOM 0 HB3 LEU A 16 -2.746 3.850 0.267 1.00 0.84 H new ATOM 0 HG LEU A 16 0.280 4.030 0.352 1.00 0.95 H new ATOM 0 HD11 LEU A 16 0.003 4.219 2.858 1.00 1.19 H new ATOM 0 HD12 LEU A 16 -0.754 5.589 2.012 1.00 1.19 H new ATOM 0 HD13 LEU A 16 -1.762 4.261 2.635 1.00 1.19 H new ATOM 0 HD21 LEU A 16 0.115 2.077 1.890 1.00 1.57 H new ATOM 0 HD22 LEU A 16 -1.651 2.079 1.670 1.00 1.57 H new ATOM 0 HD23 LEU A 16 -0.584 1.724 0.292 1.00 1.57 H new ATOM 238 N GLU A 17 -2.591 5.098 -2.950 1.00 0.76 N ATOM 239 CA GLU A 17 -3.504 5.674 -3.981 1.00 0.78 C ATOM 240 C GLU A 17 -3.357 4.874 -5.310 1.00 0.81 C ATOM 241 O GLU A 17 -4.253 4.225 -5.818 1.00 0.78 O ATOM 242 CB GLU A 17 -3.087 7.170 -4.144 1.00 0.86 C ATOM 243 CG GLU A 17 -3.465 8.048 -2.919 1.00 1.03 C ATOM 244 CD GLU A 17 -2.892 9.445 -3.139 1.00 1.43 C ATOM 245 OE1 GLU A 17 -3.442 10.106 -3.997 1.00 1.13 O ATOM 246 OE2 GLU A 17 -1.942 9.759 -2.447 1.00 2.62 O ATOM 0 H GLU A 17 -1.968 5.795 -2.542 1.00 0.76 H new ATOM 0 HA GLU A 17 -4.553 5.611 -3.693 1.00 0.78 H new ATOM 0 HB2 GLU A 17 -2.010 7.225 -4.304 1.00 0.86 H new ATOM 0 HB3 GLU A 17 -3.563 7.578 -5.036 1.00 0.86 H new ATOM 0 HG2 GLU A 17 -4.548 8.095 -2.805 1.00 1.03 H new ATOM 0 HG3 GLU A 17 -3.066 7.614 -2.002 1.00 1.03 H new ATOM 253 N ASN A 18 -2.173 4.947 -5.849 1.00 0.89 N ATOM 254 CA ASN A 18 -1.813 4.246 -7.135 1.00 0.96 C ATOM 255 C ASN A 18 -1.737 2.694 -7.002 1.00 1.03 C ATOM 256 O ASN A 18 -1.513 1.974 -7.952 1.00 1.29 O ATOM 257 CB ASN A 18 -0.444 4.783 -7.574 1.00 1.03 C ATOM 258 CG ASN A 18 -0.402 6.292 -7.761 1.00 1.53 C ATOM 259 OD1 ASN A 18 -1.321 7.068 -7.311 1.00 1.88 O flip ATOM 260 ND2 ASN A 18 0.508 6.830 -8.342 1.00 1.87 N flip ATOM 0 H ASN A 18 -1.405 5.481 -5.443 1.00 0.89 H new ATOM 0 HA ASN A 18 -2.598 4.448 -7.864 1.00 0.96 H new ATOM 0 HB2 ASN A 18 0.302 4.498 -6.831 1.00 1.03 H new ATOM 0 HB3 ASN A 18 -0.160 4.303 -8.511 1.00 1.03 H new ATOM 0 HD21 ASN A 18 1.271 6.271 -8.724 1.00 1.87 H new ATOM 0 HD22 ASN A 18 0.515 7.844 -8.451 1.00 1.87 H new ATOM 267 N TYR A 19 -1.936 2.268 -5.798 1.00 0.83 N ATOM 268 CA TYR A 19 -1.905 0.849 -5.354 1.00 0.87 C ATOM 269 C TYR A 19 -3.243 0.530 -4.648 1.00 0.76 C ATOM 270 O TYR A 19 -3.336 -0.378 -3.854 1.00 1.04 O ATOM 271 CB TYR A 19 -0.647 0.834 -4.466 1.00 0.99 C ATOM 272 CG TYR A 19 0.063 -0.495 -4.245 1.00 1.39 C ATOM 273 CD1 TYR A 19 -0.577 -1.641 -3.846 1.00 2.22 C ATOM 274 CD2 TYR A 19 1.427 -0.531 -4.429 1.00 1.81 C ATOM 275 CE1 TYR A 19 0.142 -2.791 -3.635 1.00 3.07 C ATOM 276 CE2 TYR A 19 2.137 -1.684 -4.215 1.00 2.36 C ATOM 277 CZ TYR A 19 1.491 -2.824 -3.814 1.00 2.97 C ATOM 278 OH TYR A 19 2.163 -3.997 -3.582 1.00 3.85 O ATOM 0 H TYR A 19 -2.138 2.909 -5.031 1.00 0.83 H new ATOM 0 HA TYR A 19 -1.833 0.078 -6.121 1.00 0.87 H new ATOM 0 HB2 TYR A 19 0.074 1.528 -4.898 1.00 0.99 H new ATOM 0 HB3 TYR A 19 -0.925 1.230 -3.489 1.00 0.99 H new ATOM 0 HD1 TYR A 19 -1.647 -1.638 -3.698 1.00 2.22 H new ATOM 0 HD2 TYR A 19 1.945 0.362 -4.746 1.00 1.81 H new ATOM 0 HE1 TYR A 19 -0.373 -3.687 -3.321 1.00 3.07 H new ATOM 0 HE2 TYR A 19 3.207 -1.694 -4.363 1.00 2.36 H new ATOM 0 HH TYR A 19 3.128 -3.826 -3.576 1.00 3.85 H new ATOM 288 N CYS A 20 -4.242 1.309 -4.944 1.00 0.49 N ATOM 289 CA CYS A 20 -5.585 1.078 -4.326 1.00 0.39 C ATOM 290 C CYS A 20 -6.116 -0.269 -4.897 1.00 0.73 C ATOM 291 O CYS A 20 -5.332 -1.015 -5.435 1.00 1.17 O ATOM 292 CB CYS A 20 -6.439 2.279 -4.732 1.00 0.58 C ATOM 293 SG CYS A 20 -8.171 2.281 -4.225 1.00 0.70 S ATOM 0 H CYS A 20 -4.192 2.099 -5.588 1.00 0.49 H new ATOM 0 HA CYS A 20 -5.583 1.000 -3.239 1.00 0.39 H new ATOM 0 HB2 CYS A 20 -5.970 3.177 -4.329 1.00 0.58 H new ATOM 0 HB3 CYS A 20 -6.407 2.363 -5.818 1.00 0.58 H new ATOM 298 N ASN A 21 -7.389 -0.540 -4.780 1.00 0.77 N ATOM 299 CA ASN A 21 -7.991 -1.821 -5.315 1.00 1.45 C ATOM 300 C ASN A 21 -7.107 -3.086 -5.613 1.00 1.98 C ATOM 301 O ASN A 21 -7.022 -3.926 -4.728 1.00 2.28 O ATOM 302 CB ASN A 21 -8.766 -1.378 -6.590 1.00 1.37 C ATOM 303 CG ASN A 21 -7.956 -0.378 -7.416 1.00 0.97 C ATOM 304 OD1 ASN A 21 -8.511 0.531 -7.998 1.00 0.71 O ATOM 305 ND2 ASN A 21 -6.679 -0.445 -7.528 1.00 0.97 N ATOM 306 OXT ASN A 21 -6.559 -3.170 -6.698 1.00 2.47 O ATOM 0 H ASN A 21 -8.061 0.080 -4.327 1.00 0.77 H new ATOM 0 HA ASN A 21 -8.573 -2.232 -4.490 1.00 1.45 H new ATOM 0 HB2 ASN A 21 -8.998 -2.252 -7.199 1.00 1.37 H new ATOM 0 HB3 ASN A 21 -9.717 -0.929 -6.302 1.00 1.37 H new ATOM 0 HD21 ASN A 21 -6.179 0.247 -8.086 1.00 0.97 H new ATOM 0 HD22 ASN A 21 -6.164 -1.190 -7.058 1.00 0.97 H new ATOM 383 N HIS B 5 7.654 2.195 2.894 1.00 1.88 N ATOM 384 CA HIS B 5 7.496 0.681 2.998 1.00 1.11 C ATOM 385 C HIS B 5 6.391 -0.046 3.862 1.00 0.86 C ATOM 386 O HIS B 5 6.253 0.259 5.031 1.00 0.87 O ATOM 387 CB HIS B 5 8.761 0.057 3.481 1.00 0.73 C ATOM 388 CG HIS B 5 9.991 0.733 2.988 1.00 0.86 C ATOM 389 ND1 HIS B 5 10.677 0.328 1.996 1.00 0.58 N ATOM 390 CD2 HIS B 5 10.624 1.854 3.439 1.00 1.42 C ATOM 391 CE1 HIS B 5 11.674 1.133 1.822 1.00 0.81 C ATOM 392 NE2 HIS B 5 11.683 2.101 2.701 1.00 1.37 N ATOM 0 HA HIS B 5 7.172 0.535 1.968 1.00 1.11 H new ATOM 0 HB2 HIS B 5 8.766 0.065 4.571 1.00 0.73 H new ATOM 0 HB3 HIS B 5 8.782 -0.987 3.169 1.00 0.73 H new ATOM 0 HD1 HIS B 5 10.474 -0.496 1.431 1.00 0.58 H new ATOM 0 HD2 HIS B 5 10.302 2.451 4.279 1.00 1.42 H new ATOM 0 HE1 HIS B 5 12.413 1.019 1.042 1.00 0.81 H new ATOM 400 N LEU B 6 5.654 -0.983 3.303 1.00 0.67 N ATOM 401 CA LEU B 6 4.590 -1.706 4.136 1.00 0.38 C ATOM 402 C LEU B 6 4.560 -3.262 4.214 1.00 0.27 C ATOM 403 O LEU B 6 4.410 -3.827 5.273 1.00 0.93 O ATOM 404 CB LEU B 6 3.222 -1.247 3.680 1.00 0.47 C ATOM 405 CG LEU B 6 3.104 0.246 3.911 1.00 0.51 C ATOM 406 CD1 LEU B 6 1.880 0.734 3.185 1.00 1.68 C ATOM 407 CD2 LEU B 6 2.899 0.494 5.400 1.00 0.95 C ATOM 0 H LEU B 6 5.728 -1.284 2.331 1.00 0.67 H new ATOM 0 HA LEU B 6 4.881 -1.422 5.147 1.00 0.38 H new ATOM 0 HB2 LEU B 6 3.079 -1.478 2.624 1.00 0.47 H new ATOM 0 HB3 LEU B 6 2.444 -1.776 4.230 1.00 0.47 H new ATOM 0 HG LEU B 6 3.999 0.758 3.559 1.00 0.51 H new ATOM 0 HD11 LEU B 6 1.772 1.808 3.335 1.00 1.68 H new ATOM 0 HD12 LEU B 6 1.981 0.525 2.120 1.00 1.68 H new ATOM 0 HD13 LEU B 6 0.999 0.223 3.573 1.00 1.68 H new ATOM 0 HD21 LEU B 6 2.812 1.565 5.582 1.00 0.95 H new ATOM 0 HD22 LEU B 6 1.988 -0.005 5.730 1.00 0.95 H new ATOM 0 HD23 LEU B 6 3.750 0.099 5.955 1.00 0.95 H new ATOM 419 N CYS B 7 4.663 -3.940 3.110 1.00 0.87 N ATOM 420 CA CYS B 7 4.658 -5.461 3.058 1.00 0.68 C ATOM 421 C CYS B 7 3.414 -6.369 3.334 1.00 1.13 C ATOM 422 O CYS B 7 2.942 -7.018 2.417 1.00 2.37 O ATOM 423 CB CYS B 7 5.846 -5.909 3.989 1.00 0.18 C ATOM 424 SG CYS B 7 7.382 -4.959 3.882 1.00 1.82 S ATOM 0 H CYS B 7 4.755 -3.501 2.194 1.00 0.87 H new ATOM 0 HA CYS B 7 4.708 -5.641 1.984 1.00 0.68 H new ATOM 0 HB2 CYS B 7 5.498 -5.874 5.021 1.00 0.18 H new ATOM 0 HB3 CYS B 7 6.076 -6.951 3.765 1.00 0.18 H new ATOM 429 N GLY B 8 2.899 -6.430 4.536 1.00 0.24 N ATOM 430 CA GLY B 8 1.688 -7.324 4.820 1.00 0.61 C ATOM 431 C GLY B 8 0.441 -6.648 5.378 1.00 0.71 C ATOM 432 O GLY B 8 -0.011 -5.658 4.841 1.00 0.49 O ATOM 0 H GLY B 8 3.248 -5.910 5.341 1.00 0.24 H new ATOM 0 HA2 GLY B 8 1.414 -7.827 3.893 1.00 0.61 H new ATOM 0 HA3 GLY B 8 1.996 -8.098 5.523 1.00 0.61 H new ATOM 436 N SER B 9 -0.093 -7.201 6.440 1.00 1.10 N ATOM 437 CA SER B 9 -1.329 -6.643 7.121 1.00 1.31 C ATOM 438 C SER B 9 -1.352 -5.116 7.047 1.00 1.18 C ATOM 439 O SER B 9 -2.266 -4.541 6.512 1.00 1.12 O ATOM 440 CB SER B 9 -1.339 -7.090 8.590 1.00 1.63 C ATOM 441 OG SER B 9 -1.127 -8.496 8.464 1.00 2.16 O ATOM 0 H SER B 9 0.280 -8.040 6.884 1.00 1.10 H new ATOM 0 HA SER B 9 -2.213 -7.022 6.609 1.00 1.31 H new ATOM 0 HB2 SER B 9 -0.553 -6.608 9.170 1.00 1.63 H new ATOM 0 HB3 SER B 9 -2.284 -6.861 9.082 1.00 1.63 H new ATOM 0 HG SER B 9 -1.111 -8.905 9.354 1.00 2.16 H new ATOM 447 N HIS B 10 -0.337 -4.481 7.579 1.00 1.17 N ATOM 448 CA HIS B 10 -0.264 -2.997 7.546 1.00 1.18 C ATOM 449 C HIS B 10 -0.455 -2.542 6.086 1.00 1.00 C ATOM 450 O HIS B 10 -1.379 -1.812 5.825 1.00 1.30 O ATOM 451 CB HIS B 10 1.127 -2.562 8.160 1.00 1.18 C ATOM 452 CG HIS B 10 2.272 -3.541 7.927 1.00 2.56 C ATOM 453 ND1 HIS B 10 2.376 -4.673 7.161 1.00 3.02 N flip ATOM 454 CD2 HIS B 10 3.424 -3.441 8.487 1.00 4.34 C flip ATOM 455 CE1 HIS B 10 3.567 -5.218 7.279 1.00 4.73 C flip ATOM 456 NE2 HIS B 10 4.186 -4.422 8.111 1.00 5.67 N flip ATOM 0 H HIS B 10 0.451 -4.938 8.039 1.00 1.17 H new ATOM 0 HA HIS B 10 -1.046 -2.523 8.140 1.00 1.18 H new ATOM 0 HB2 HIS B 10 1.405 -1.595 7.740 1.00 1.18 H new ATOM 0 HB3 HIS B 10 1.004 -2.420 9.234 1.00 1.18 H new ATOM 0 HD2 HIS B 10 3.715 -2.657 9.170 1.00 4.34 H new ATOM 0 HE1 HIS B 10 3.944 -6.111 6.802 1.00 4.73 H new ATOM 0 HE2 HIS B 10 5.147 -4.555 8.425 1.00 5.67 H new ATOM 464 N LEU B 11 0.398 -2.972 5.195 1.00 0.51 N ATOM 465 CA LEU B 11 0.283 -2.593 3.740 1.00 0.31 C ATOM 466 C LEU B 11 -1.181 -2.565 3.252 1.00 0.33 C ATOM 467 O LEU B 11 -1.727 -1.530 2.880 1.00 0.23 O ATOM 468 CB LEU B 11 1.162 -3.634 2.918 1.00 0.36 C ATOM 469 CG LEU B 11 1.238 -3.266 1.429 1.00 0.29 C ATOM 470 CD1 LEU B 11 2.327 -4.129 0.780 1.00 0.40 C ATOM 471 CD2 LEU B 11 -0.027 -3.649 0.653 1.00 0.39 C ATOM 0 H LEU B 11 1.187 -3.582 5.410 1.00 0.51 H new ATOM 0 HA LEU B 11 0.649 -1.577 3.589 1.00 0.31 H new ATOM 0 HB2 LEU B 11 2.168 -3.669 3.335 1.00 0.36 H new ATOM 0 HB3 LEU B 11 0.737 -4.632 3.024 1.00 0.36 H new ATOM 0 HG LEU B 11 1.406 -2.190 1.388 1.00 0.29 H new ATOM 0 HD11 LEU B 11 2.400 -3.886 -0.280 1.00 0.40 H new ATOM 0 HD12 LEU B 11 3.284 -3.933 1.264 1.00 0.40 H new ATOM 0 HD13 LEU B 11 2.072 -5.183 0.894 1.00 0.40 H new ATOM 0 HD21 LEU B 11 0.087 -3.364 -0.393 1.00 0.39 H new ATOM 0 HD22 LEU B 11 -0.183 -4.726 0.720 1.00 0.39 H new ATOM 0 HD23 LEU B 11 -0.886 -3.130 1.079 1.00 0.39 H new ATOM 483 N VAL B 12 -1.753 -3.740 3.308 1.00 0.52 N ATOM 484 CA VAL B 12 -3.177 -3.875 2.853 1.00 0.64 C ATOM 485 C VAL B 12 -4.177 -3.056 3.662 1.00 0.66 C ATOM 486 O VAL B 12 -4.915 -2.292 3.076 1.00 0.58 O ATOM 487 CB VAL B 12 -3.618 -5.377 2.860 1.00 1.04 C ATOM 488 CG1 VAL B 12 -3.029 -6.096 1.648 1.00 1.83 C ATOM 489 CG2 VAL B 12 -3.173 -6.122 4.104 1.00 0.73 C ATOM 0 H VAL B 12 -1.311 -4.597 3.641 1.00 0.52 H new ATOM 0 HA VAL B 12 -3.191 -3.473 1.840 1.00 0.64 H new ATOM 0 HB VAL B 12 -4.708 -5.374 2.835 1.00 1.04 H new ATOM 0 HG11 VAL B 12 -3.339 -7.141 1.658 1.00 1.83 H new ATOM 0 HG12 VAL B 12 -3.386 -5.621 0.734 1.00 1.83 H new ATOM 0 HG13 VAL B 12 -1.941 -6.040 1.685 1.00 1.83 H new ATOM 0 HG21 VAL B 12 -3.510 -7.157 4.048 1.00 0.73 H new ATOM 0 HG22 VAL B 12 -2.085 -6.097 4.173 1.00 0.73 H new ATOM 0 HG23 VAL B 12 -3.604 -5.648 4.986 1.00 0.73 H new ATOM 499 N GLU B 13 -4.199 -3.203 4.949 1.00 0.92 N ATOM 500 CA GLU B 13 -5.130 -2.445 5.818 1.00 1.18 C ATOM 501 C GLU B 13 -5.006 -0.947 5.443 1.00 0.97 C ATOM 502 O GLU B 13 -5.925 -0.212 5.148 1.00 0.84 O ATOM 503 CB GLU B 13 -4.651 -2.839 7.213 1.00 1.56 C ATOM 504 CG GLU B 13 -5.761 -2.588 8.230 1.00 1.76 C ATOM 505 CD GLU B 13 -6.873 -3.633 8.161 1.00 3.65 C ATOM 506 OE1 GLU B 13 -7.579 -3.633 7.169 1.00 5.07 O ATOM 507 OE2 GLU B 13 -6.943 -4.383 9.112 1.00 3.67 O ATOM 0 H GLU B 13 -3.586 -3.843 5.454 1.00 0.92 H new ATOM 0 HA GLU B 13 -6.197 -2.651 5.729 1.00 1.18 H new ATOM 0 HB2 GLU B 13 -4.364 -3.891 7.226 1.00 1.56 H new ATOM 0 HB3 GLU B 13 -3.764 -2.264 7.479 1.00 1.56 H new ATOM 0 HG2 GLU B 13 -5.334 -2.583 9.233 1.00 1.76 H new ATOM 0 HG3 GLU B 13 -6.187 -1.599 8.060 1.00 1.76 H new ATOM 514 N ALA B 14 -3.789 -0.519 5.448 1.00 0.96 N ATOM 515 CA ALA B 14 -3.416 0.880 5.120 1.00 0.90 C ATOM 516 C ALA B 14 -3.994 1.411 3.789 1.00 0.46 C ATOM 517 O ALA B 14 -4.883 2.255 3.806 1.00 0.55 O ATOM 518 CB ALA B 14 -1.942 0.852 5.131 1.00 1.14 C ATOM 0 H ALA B 14 -2.991 -1.111 5.678 1.00 0.96 H new ATOM 0 HA ALA B 14 -3.841 1.581 5.838 1.00 0.90 H new ATOM 0 HB1 ALA B 14 -1.557 1.845 4.899 1.00 1.14 H new ATOM 0 HB2 ALA B 14 -1.591 0.549 6.117 1.00 1.14 H new ATOM 0 HB3 ALA B 14 -1.586 0.141 4.385 1.00 1.14 H new ATOM 524 N LEU B 15 -3.513 0.933 2.651 1.00 0.19 N ATOM 525 CA LEU B 15 -4.151 1.525 1.429 1.00 0.61 C ATOM 526 C LEU B 15 -5.658 1.233 1.477 1.00 0.51 C ATOM 527 O LEU B 15 -6.456 1.996 0.968 1.00 0.55 O ATOM 528 CB LEU B 15 -3.598 0.970 0.045 1.00 1.12 C ATOM 529 CG LEU B 15 -2.630 -0.166 0.115 1.00 0.13 C ATOM 530 CD1 LEU B 15 -3.381 -1.299 0.708 1.00 1.09 C ATOM 531 CD2 LEU B 15 -2.329 -0.637 -1.278 1.00 0.54 C ATOM 0 H LEU B 15 -2.783 0.232 2.522 1.00 0.19 H new ATOM 0 HA LEU B 15 -3.914 2.589 1.457 1.00 0.61 H new ATOM 0 HB2 LEU B 15 -4.449 0.655 -0.559 1.00 1.12 H new ATOM 0 HB3 LEU B 15 -3.118 1.793 -0.484 1.00 1.12 H new ATOM 0 HG LEU B 15 -1.732 0.133 0.656 1.00 0.13 H new ATOM 0 HD11 LEU B 15 -2.727 -2.167 0.788 1.00 1.09 H new ATOM 0 HD12 LEU B 15 -3.737 -1.020 1.700 1.00 1.09 H new ATOM 0 HD13 LEU B 15 -4.232 -1.543 0.073 1.00 1.09 H new ATOM 0 HD21 LEU B 15 -1.623 -1.466 -1.237 1.00 0.54 H new ATOM 0 HD22 LEU B 15 -3.250 -0.968 -1.757 1.00 0.54 H new ATOM 0 HD23 LEU B 15 -1.895 0.181 -1.853 1.00 0.54 H new ATOM 543 N TYR B 16 -6.024 0.135 2.087 1.00 0.51 N ATOM 544 CA TYR B 16 -7.465 -0.191 2.170 1.00 0.77 C ATOM 545 C TYR B 16 -8.294 0.982 2.804 1.00 0.59 C ATOM 546 O TYR B 16 -9.347 1.369 2.346 1.00 0.75 O ATOM 547 CB TYR B 16 -7.637 -1.477 2.996 1.00 1.01 C ATOM 548 CG TYR B 16 -9.110 -1.823 3.001 1.00 1.48 C ATOM 549 CD1 TYR B 16 -9.665 -2.592 2.013 1.00 1.92 C ATOM 550 CD2 TYR B 16 -9.908 -1.357 4.009 1.00 2.06 C ATOM 551 CE1 TYR B 16 -10.999 -2.891 2.031 1.00 2.44 C ATOM 552 CE2 TYR B 16 -11.244 -1.656 4.026 1.00 2.86 C ATOM 553 CZ TYR B 16 -11.804 -2.428 3.037 1.00 2.90 C ATOM 554 OH TYR B 16 -13.142 -2.739 3.040 1.00 3.67 O ATOM 0 H TYR B 16 -5.392 -0.537 2.523 1.00 0.51 H new ATOM 0 HA TYR B 16 -7.846 -0.341 1.160 1.00 0.77 H new ATOM 0 HB2 TYR B 16 -7.054 -2.290 2.564 1.00 1.01 H new ATOM 0 HB3 TYR B 16 -7.275 -1.330 4.013 1.00 1.01 H new ATOM 0 HD1 TYR B 16 -9.043 -2.966 1.213 1.00 1.92 H new ATOM 0 HD2 TYR B 16 -9.483 -0.751 4.795 1.00 2.06 H new ATOM 0 HE1 TYR B 16 -11.422 -3.498 1.244 1.00 2.44 H new ATOM 0 HE2 TYR B 16 -11.865 -1.281 4.826 1.00 2.86 H new ATOM 0 HH TYR B 16 -13.647 -2.009 3.455 1.00 3.67 H new ATOM 564 N LEU B 17 -7.797 1.534 3.859 1.00 0.36 N ATOM 565 CA LEU B 17 -8.537 2.675 4.518 1.00 0.40 C ATOM 566 C LEU B 17 -8.429 3.859 3.565 1.00 0.50 C ATOM 567 O LEU B 17 -9.372 4.568 3.287 1.00 0.55 O ATOM 568 CB LEU B 17 -7.908 3.166 5.854 1.00 0.46 C ATOM 569 CG LEU B 17 -7.139 2.099 6.499 1.00 0.50 C ATOM 570 CD1 LEU B 17 -6.401 2.659 7.713 1.00 0.55 C ATOM 571 CD2 LEU B 17 -8.063 0.980 6.979 1.00 1.39 C ATOM 0 H LEU B 17 -6.921 1.263 4.306 1.00 0.36 H new ATOM 0 HA LEU B 17 -9.546 2.322 4.730 1.00 0.40 H new ATOM 0 HB2 LEU B 17 -7.259 4.021 5.662 1.00 0.46 H new ATOM 0 HB3 LEU B 17 -8.695 3.508 6.526 1.00 0.46 H new ATOM 0 HG LEU B 17 -6.433 1.703 5.769 1.00 0.50 H new ATOM 0 HD11 LEU B 17 -5.830 1.863 8.191 1.00 0.55 H new ATOM 0 HD12 LEU B 17 -5.723 3.450 7.393 1.00 0.55 H new ATOM 0 HD13 LEU B 17 -7.123 3.064 8.423 1.00 0.55 H new ATOM 0 HD21 LEU B 17 -7.471 0.198 7.455 1.00 1.39 H new ATOM 0 HD22 LEU B 17 -8.778 1.381 7.697 1.00 1.39 H new ATOM 0 HD23 LEU B 17 -8.600 0.561 6.128 1.00 1.39 H new ATOM 583 N VAL B 18 -7.223 4.030 3.090 1.00 0.50 N ATOM 584 CA VAL B 18 -6.985 5.163 2.148 1.00 0.55 C ATOM 585 C VAL B 18 -7.974 5.252 0.938 1.00 0.60 C ATOM 586 O VAL B 18 -8.654 6.232 0.713 1.00 0.63 O ATOM 587 CB VAL B 18 -5.510 5.065 1.632 1.00 0.75 C ATOM 588 CG1 VAL B 18 -5.213 6.171 0.596 1.00 0.87 C ATOM 589 CG2 VAL B 18 -4.546 5.316 2.798 1.00 0.78 C ATOM 0 H VAL B 18 -6.412 3.451 3.306 1.00 0.50 H new ATOM 0 HA VAL B 18 -7.165 6.078 2.712 1.00 0.55 H new ATOM 0 HB VAL B 18 -5.383 4.076 1.192 1.00 0.75 H new ATOM 0 HG11 VAL B 18 -4.182 6.081 0.253 1.00 0.87 H new ATOM 0 HG12 VAL B 18 -5.888 6.065 -0.253 1.00 0.87 H new ATOM 0 HG13 VAL B 18 -5.359 7.149 1.056 1.00 0.87 H new ATOM 0 HG21 VAL B 18 -3.518 5.248 2.441 1.00 0.78 H new ATOM 0 HG22 VAL B 18 -4.723 6.310 3.209 1.00 0.78 H new ATOM 0 HG23 VAL B 18 -4.711 4.568 3.574 1.00 0.78 H new ATOM 599 N CYS B 19 -7.993 4.190 0.187 1.00 0.72 N ATOM 600 CA CYS B 19 -8.860 4.033 -1.040 1.00 0.81 C ATOM 601 C CYS B 19 -9.418 2.584 -1.173 1.00 0.74 C ATOM 602 O CYS B 19 -9.944 2.160 -2.192 1.00 0.84 O ATOM 603 CB CYS B 19 -7.948 4.439 -2.203 1.00 1.05 C ATOM 604 SG CYS B 19 -8.558 4.232 -3.889 1.00 1.05 S ATOM 0 H CYS B 19 -7.413 3.372 0.376 1.00 0.72 H new ATOM 0 HA CYS B 19 -9.756 4.653 -1.005 1.00 0.81 H new ATOM 0 HB2 CYS B 19 -7.690 5.490 -2.071 1.00 1.05 H new ATOM 0 HB3 CYS B 19 -7.023 3.870 -2.113 1.00 1.05 H new ATOM 609 N GLY B 20 -9.306 1.845 -0.103 1.00 0.58 N ATOM 610 CA GLY B 20 -9.783 0.412 -0.068 1.00 0.45 C ATOM 611 C GLY B 20 -11.228 0.155 -0.041 1.00 0.29 C ATOM 612 O GLY B 20 -11.653 -0.602 -0.886 1.00 0.36 O ATOM 0 H GLY B 20 -8.897 2.172 0.772 1.00 0.58 H new ATOM 0 HA2 GLY B 20 -9.372 -0.095 -0.941 1.00 0.45 H new ATOM 0 HA3 GLY B 20 -9.346 -0.062 0.811 1.00 0.45 H new ATOM 616 N GLU B 21 -11.870 0.755 0.917 1.00 0.33 N ATOM 617 CA GLU B 21 -13.361 0.672 1.149 1.00 0.61 C ATOM 618 C GLU B 21 -14.156 0.491 -0.201 1.00 0.86 C ATOM 619 O GLU B 21 -15.259 -0.004 -0.305 1.00 1.54 O ATOM 620 CB GLU B 21 -13.678 1.987 1.937 1.00 0.65 C ATOM 621 CG GLU B 21 -14.527 1.622 3.200 1.00 1.76 C ATOM 622 CD GLU B 21 -13.715 0.782 4.183 1.00 2.85 C ATOM 623 OE1 GLU B 21 -12.797 1.338 4.754 1.00 3.13 O ATOM 624 OE2 GLU B 21 -14.060 -0.376 4.297 1.00 3.82 O ATOM 0 H GLU B 21 -11.396 1.344 1.602 1.00 0.33 H new ATOM 0 HA GLU B 21 -13.675 -0.204 1.717 1.00 0.61 H new ATOM 0 HB2 GLU B 21 -12.753 2.482 2.233 1.00 0.65 H new ATOM 0 HB3 GLU B 21 -14.225 2.685 1.303 1.00 0.65 H new ATOM 0 HG2 GLU B 21 -14.866 2.534 3.690 1.00 1.76 H new ATOM 0 HG3 GLU B 21 -15.418 1.073 2.897 1.00 1.76 H new ATOM 631 N ARG B 22 -13.484 0.950 -1.220 1.00 0.31 N ATOM 632 CA ARG B 22 -13.906 0.941 -2.650 1.00 0.29 C ATOM 633 C ARG B 22 -13.590 -0.430 -3.376 1.00 0.18 C ATOM 634 O ARG B 22 -14.472 -0.935 -4.041 1.00 0.13 O ATOM 635 CB ARG B 22 -13.173 2.196 -3.210 1.00 0.42 C ATOM 636 CG ARG B 22 -13.306 2.364 -4.734 1.00 1.35 C ATOM 637 CD ARG B 22 -12.195 1.615 -5.479 1.00 1.66 C ATOM 638 NE ARG B 22 -10.907 2.309 -5.097 1.00 0.40 N ATOM 639 CZ ARG B 22 -10.263 3.013 -5.928 1.00 0.96 C ATOM 640 NH1 ARG B 22 -9.521 2.452 -6.757 1.00 1.40 N ATOM 641 NH2 ARG B 22 -10.414 4.249 -5.862 1.00 1.90 N ATOM 0 H ARG B 22 -12.564 1.374 -1.098 1.00 0.31 H new ATOM 0 HA ARG B 22 -14.983 1.002 -2.809 1.00 0.29 H new ATOM 0 HB2 ARG B 22 -13.569 3.085 -2.720 1.00 0.42 H new ATOM 0 HB3 ARG B 22 -12.116 2.133 -2.952 1.00 0.42 H new ATOM 0 HG2 ARG B 22 -14.278 1.993 -5.059 1.00 1.35 H new ATOM 0 HG3 ARG B 22 -13.267 3.423 -4.989 1.00 1.35 H new ATOM 0 HD2 ARG B 22 -12.173 0.563 -5.194 1.00 1.66 H new ATOM 0 HD3 ARG B 22 -12.354 1.650 -6.557 1.00 1.66 H new ATOM 0 HE ARG B 22 -10.549 2.207 -4.147 1.00 0.40 H new ATOM 0 HH11 ARG B 22 -9.438 1.435 -6.761 1.00 1.40 H new ATOM 0 HH12 ARG B 22 -8.997 3.009 -7.432 1.00 1.40 H new ATOM 0 HH21 ARG B 22 -11.035 4.650 -5.160 1.00 1.90 H new ATOM 0 HH22 ARG B 22 -9.916 4.859 -6.510 1.00 1.90 H new ATOM 655 N GLY B 23 -12.413 -1.037 -3.309 1.00 0.16 N ATOM 656 CA GLY B 23 -12.215 -2.354 -4.031 1.00 0.16 C ATOM 657 C GLY B 23 -10.876 -2.962 -3.683 1.00 0.35 C ATOM 658 O GLY B 23 -10.313 -3.656 -4.491 1.00 1.78 O ATOM 0 H GLY B 23 -11.601 -0.689 -2.800 1.00 0.16 H new ATOM 0 HA2 GLY B 23 -13.014 -3.045 -3.762 1.00 0.16 H new ATOM 0 HA3 GLY B 23 -12.279 -2.197 -5.108 1.00 0.16 H new ATOM 662 N PHE B 24 -10.426 -2.700 -2.487 1.00 1.13 N ATOM 663 CA PHE B 24 -9.091 -3.231 -2.026 1.00 0.90 C ATOM 664 C PHE B 24 -9.009 -4.440 -1.023 1.00 2.02 C ATOM 665 O PHE B 24 -9.950 -4.717 -0.313 1.00 2.95 O ATOM 666 CB PHE B 24 -8.339 -2.027 -1.422 1.00 2.08 C ATOM 667 CG PHE B 24 -6.940 -2.521 -1.242 1.00 1.59 C ATOM 668 CD1 PHE B 24 -6.139 -2.534 -2.340 1.00 2.82 C ATOM 669 CD2 PHE B 24 -6.512 -3.033 -0.048 1.00 1.08 C ATOM 670 CE1 PHE B 24 -4.909 -3.068 -2.270 1.00 2.89 C ATOM 671 CE2 PHE B 24 -5.275 -3.574 0.036 1.00 1.38 C ATOM 672 CZ PHE B 24 -4.492 -3.583 -1.089 1.00 1.90 C ATOM 0 H PHE B 24 -10.923 -2.137 -1.797 1.00 1.13 H new ATOM 0 HA PHE B 24 -8.664 -3.681 -2.922 1.00 0.90 H new ATOM 0 HB2 PHE B 24 -8.374 -1.162 -2.085 1.00 2.08 H new ATOM 0 HB3 PHE B 24 -8.778 -1.719 -0.473 1.00 2.08 H new ATOM 0 HD1 PHE B 24 -6.492 -2.114 -3.270 1.00 2.82 H new ATOM 0 HD2 PHE B 24 -7.155 -3.006 0.819 1.00 1.08 H new ATOM 0 HE1 PHE B 24 -4.266 -3.086 -3.137 1.00 2.89 H new ATOM 0 HE2 PHE B 24 -4.914 -3.988 0.966 1.00 1.38 H new ATOM 0 HZ PHE B 24 -3.505 -4.017 -1.031 1.00 1.90 H new ATOM 682 N TYR B 25 -7.837 -5.037 -1.070 1.00 2.16 N ATOM 683 CA TYR B 25 -7.233 -6.221 -0.317 1.00 3.28 C ATOM 684 C TYR B 25 -6.873 -7.407 -1.249 1.00 2.10 C ATOM 685 O TYR B 25 -7.274 -8.543 -1.090 1.00 2.90 O ATOM 686 CB TYR B 25 -8.208 -6.711 0.859 1.00 5.42 C ATOM 687 CG TYR B 25 -7.569 -6.394 2.233 1.00 5.86 C ATOM 688 CD1 TYR B 25 -6.660 -7.255 2.807 1.00 6.17 C ATOM 689 CD2 TYR B 25 -7.887 -5.238 2.916 1.00 6.26 C ATOM 690 CE1 TYR B 25 -6.093 -6.944 4.036 1.00 6.58 C ATOM 691 CE2 TYR B 25 -7.312 -4.934 4.146 1.00 6.63 C ATOM 692 CZ TYR B 25 -6.412 -5.797 4.703 1.00 6.68 C ATOM 693 OH TYR B 25 -5.804 -5.566 5.912 1.00 7.11 O ATOM 0 H TYR B 25 -7.145 -4.678 -1.728 1.00 2.16 H new ATOM 0 HA TYR B 25 -6.300 -5.864 0.120 1.00 3.28 H new ATOM 0 HB2 TYR B 25 -9.175 -6.215 0.774 1.00 5.42 H new ATOM 0 HB3 TYR B 25 -8.391 -7.782 0.770 1.00 5.42 H new ATOM 0 HD1 TYR B 25 -6.389 -8.170 2.302 1.00 6.17 H new ATOM 0 HD2 TYR B 25 -8.601 -4.552 2.485 1.00 6.26 H new ATOM 0 HE1 TYR B 25 -5.381 -7.627 4.475 1.00 6.58 H new ATOM 0 HE2 TYR B 25 -7.576 -4.020 4.658 1.00 6.63 H new ATOM 0 HH TYR B 25 -5.393 -6.395 6.235 1.00 7.11 H new ATOM 703 N THR B 26 -6.083 -7.055 -2.225 1.00 0.61 N ATOM 704 CA THR B 26 -5.580 -8.025 -3.274 1.00 1.53 C ATOM 705 C THR B 26 -4.076 -8.432 -3.242 1.00 1.19 C ATOM 706 O THR B 26 -3.787 -9.573 -3.544 1.00 1.03 O ATOM 707 CB THR B 26 -5.875 -7.446 -4.683 1.00 3.18 C ATOM 708 OG1 THR B 26 -5.228 -6.189 -4.691 1.00 3.70 O ATOM 709 CG2 THR B 26 -7.319 -7.026 -4.840 1.00 3.61 C ATOM 0 H THR B 26 -5.746 -6.101 -2.354 1.00 0.61 H new ATOM 0 HA THR B 26 -6.120 -8.942 -3.036 1.00 1.53 H new ATOM 0 HB THR B 26 -5.588 -8.187 -5.429 1.00 3.18 H new ATOM 0 HG1 THR B 26 -5.900 -5.475 -4.705 1.00 3.70 H new ATOM 0 HG21 THR B 26 -7.475 -6.628 -5.842 1.00 3.61 H new ATOM 0 HG22 THR B 26 -7.968 -7.889 -4.687 1.00 3.61 H new ATOM 0 HG23 THR B 26 -7.557 -6.258 -4.103 1.00 3.61 H new ATOM 717 N PRO B 27 -3.140 -7.565 -2.903 1.00 1.28 N ATOM 718 CA PRO B 27 -1.676 -7.865 -2.972 1.00 0.96 C ATOM 719 C PRO B 27 -0.963 -8.168 -1.609 1.00 0.85 C ATOM 720 O PRO B 27 -1.409 -7.793 -0.543 1.00 1.92 O ATOM 721 CB PRO B 27 -1.196 -6.619 -3.680 1.00 2.19 C ATOM 722 CG PRO B 27 -2.002 -5.505 -2.910 1.00 2.60 C ATOM 723 CD PRO B 27 -3.331 -6.169 -2.447 1.00 1.86 C ATOM 0 HA PRO B 27 -1.443 -8.803 -3.476 1.00 0.96 H new ATOM 0 HB2 PRO B 27 -0.118 -6.484 -3.591 1.00 2.19 H new ATOM 0 HB3 PRO B 27 -1.429 -6.634 -4.745 1.00 2.19 H new ATOM 0 HG2 PRO B 27 -1.435 -5.134 -2.056 1.00 2.60 H new ATOM 0 HG3 PRO B 27 -2.199 -4.650 -3.557 1.00 2.60 H new ATOM 0 HD2 PRO B 27 -3.467 -6.105 -1.367 1.00 1.86 H new ATOM 0 HD3 PRO B 27 -4.203 -5.704 -2.906 1.00 1.86 H new ATOM 731 N LYS B 28 0.152 -8.840 -1.710 1.00 0.65 N ATOM 732 CA LYS B 28 1.007 -9.246 -0.580 1.00 1.79 C ATOM 733 C LYS B 28 2.436 -9.433 -1.129 1.00 1.62 C ATOM 734 O LYS B 28 2.603 -9.891 -2.242 1.00 0.96 O ATOM 735 CB LYS B 28 0.389 -10.567 0.004 1.00 2.68 C ATOM 736 CG LYS B 28 1.368 -11.372 0.932 1.00 4.17 C ATOM 737 CD LYS B 28 2.403 -12.181 0.058 1.00 4.05 C ATOM 738 CE LYS B 28 3.378 -12.976 0.922 1.00 5.69 C ATOM 739 NZ LYS B 28 4.624 -13.138 0.115 1.00 5.85 N ATOM 0 H LYS B 28 0.522 -9.142 -2.611 1.00 0.65 H new ATOM 0 HA LYS B 28 1.057 -8.511 0.223 1.00 1.79 H new ATOM 0 HB2 LYS B 28 -0.509 -10.317 0.569 1.00 2.68 H new ATOM 0 HB3 LYS B 28 0.078 -11.207 -0.822 1.00 2.68 H new ATOM 0 HG2 LYS B 28 1.897 -10.688 1.596 1.00 4.17 H new ATOM 0 HG3 LYS B 28 0.802 -12.056 1.565 1.00 4.17 H new ATOM 0 HD2 LYS B 28 1.866 -12.861 -0.604 1.00 4.05 H new ATOM 0 HD3 LYS B 28 2.959 -11.492 -0.577 1.00 4.05 H new ATOM 0 HE2 LYS B 28 3.585 -12.452 1.855 1.00 5.69 H new ATOM 0 HE3 LYS B 28 2.959 -13.946 1.188 1.00 5.69 H new ATOM 0 HZ1 LYS B 28 4.881 -14.145 0.072 1.00 5.85 H new ATOM 0 HZ2 LYS B 28 4.463 -12.780 -0.848 1.00 5.85 H new ATOM 0 HZ3 LYS B 28 5.397 -12.602 0.559 1.00 5.85 H new ATOM 753 N THR B 29 3.406 -9.085 -0.350 1.00 2.41 N ATOM 754 CA THR B 29 4.838 -9.214 -0.724 1.00 2.46 C ATOM 755 C THR B 29 5.388 -10.517 -0.105 1.00 3.78 C ATOM 756 O THR B 29 6.041 -11.253 -0.816 1.00 3.87 O ATOM 757 CB THR B 29 5.626 -7.962 -0.207 1.00 3.04 C ATOM 758 OG1 THR B 29 6.910 -8.093 -0.785 1.00 3.49 O ATOM 759 CG2 THR B 29 6.027 -8.050 1.246 1.00 3.58 C ATOM 760 OXT THR B 29 5.145 -10.774 1.060 1.00 4.88 O ATOM 0 H THR B 29 3.260 -8.695 0.581 1.00 2.41 H new ATOM 0 HA THR B 29 4.953 -9.260 -1.807 1.00 2.46 H new ATOM 0 HB THR B 29 5.009 -7.088 -0.413 1.00 3.04 H new ATOM 0 HG1 THR B 29 7.552 -7.550 -0.282 1.00 3.49 H new ATOM 0 HG21 THR B 29 6.568 -7.147 1.529 1.00 3.58 H new ATOM 0 HG22 THR B 29 5.135 -8.148 1.864 1.00 3.58 H new ATOM 0 HG23 THR B 29 6.668 -8.919 1.394 1.00 3.58 H new