USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 15 GLN : amide:sc= 0 X(o=1.5,f=1.3) USER MOD Set 1.2: A 19 TYR OH : rot -157:sc= 1.46 USER MOD Single : A 5 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.6!) USER MOD Single : A 8 HIS : no HD1:sc= -0.252 K(o=-0.25,f=-0.85) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 172:sc= -0.904! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0857 K(o=-0.086,f=-2.2!) USER MOD Single : A 21 ASN : amide:sc= -0.0435 X(o=-0.043,f=-0.043) USER MOD Single : B 1 PHE N :NH3+ -120:sc= 0.0843 (180deg=-0.272) USER MOD Single : B 3 ASN : amide:sc= -0.0138 K(o=-0.014,f=-1.7!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.608 X(o=-0.61,f=-1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00556 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 37:sc= 1.42 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -6.083 0.817 0.281 1.00 0.00 N ATOM 11 CA LEU A 2 -4.661 0.567 0.651 1.00 0.00 C ATOM 12 C LEU A 2 -3.747 1.354 -0.291 1.00 0.00 C ATOM 13 O LEU A 2 -2.566 1.090 -0.391 1.00 0.00 O ATOM 14 CB LEU A 2 -4.355 -0.928 0.531 1.00 0.00 C ATOM 15 CG LEU A 2 -4.278 -1.320 -0.948 1.00 0.00 C ATOM 16 CD1 LEU A 2 -2.812 -1.398 -1.379 1.00 0.00 C ATOM 17 CD2 LEU A 2 -4.941 -2.684 -1.148 1.00 0.00 C ATOM 0 HA LEU A 2 -4.490 0.888 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.412 -1.158 1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.129 -1.509 1.032 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.795 -0.572 -1.550 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.756 -1.677 -2.431 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.338 -0.427 -1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.295 -2.146 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.887 -2.964 -2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.424 -3.432 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.985 -2.630 -0.840 1.00 0.00 H new ATOM 29 N LEU A 3 -4.288 2.319 -0.983 1.00 0.00 N ATOM 30 CA LEU A 3 -3.455 3.123 -1.921 1.00 0.00 C ATOM 31 C LEU A 3 -3.259 4.521 -1.341 1.00 0.00 C ATOM 32 O LEU A 3 -2.307 5.207 -1.646 1.00 0.00 O ATOM 33 CB LEU A 3 -4.156 3.236 -3.280 1.00 0.00 C ATOM 34 CG LEU A 3 -5.126 2.066 -3.471 1.00 0.00 C ATOM 35 CD1 LEU A 3 -6.028 2.342 -4.676 1.00 0.00 C ATOM 36 CD2 LEU A 3 -4.330 0.780 -3.714 1.00 0.00 C ATOM 0 H LEU A 3 -5.272 2.585 -0.939 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.490 2.634 -2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.697 4.180 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.416 3.239 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.739 1.952 -2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.718 1.509 -4.812 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.593 3.258 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.416 2.455 -5.571 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.019 -0.054 -3.850 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.718 0.895 -4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.687 0.583 -2.857 1.00 0.00 H new ATOM 48 N GLU A 4 -4.160 4.948 -0.507 1.00 0.00 N ATOM 49 CA GLU A 4 -4.035 6.304 0.096 1.00 0.00 C ATOM 50 C GLU A 4 -2.620 6.499 0.649 1.00 0.00 C ATOM 51 O GLU A 4 -2.158 7.610 0.818 1.00 0.00 O ATOM 52 CB GLU A 4 -5.050 6.452 1.233 1.00 0.00 C ATOM 53 CG GLU A 4 -5.408 7.930 1.408 1.00 0.00 C ATOM 54 CD GLU A 4 -5.107 8.362 2.845 1.00 0.00 C ATOM 55 OE1 GLU A 4 -5.122 7.507 3.716 1.00 0.00 O ATOM 56 OE2 GLU A 4 -4.869 9.541 3.051 1.00 0.00 O ATOM 0 H GLU A 4 -4.980 4.417 -0.215 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.229 7.056 -0.669 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.947 5.873 1.012 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.635 6.055 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.837 8.539 0.707 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.463 8.089 1.183 1.00 0.00 H new ATOM 63 N GLN A 5 -1.929 5.429 0.939 1.00 0.00 N ATOM 64 CA GLN A 5 -0.548 5.563 1.489 1.00 0.00 C ATOM 65 C GLN A 5 0.484 5.212 0.414 1.00 0.00 C ATOM 66 O GLN A 5 1.633 5.598 0.496 1.00 0.00 O ATOM 67 CB GLN A 5 -0.384 4.612 2.676 1.00 0.00 C ATOM 68 CG GLN A 5 0.419 5.304 3.780 1.00 0.00 C ATOM 69 CD GLN A 5 -0.289 5.112 5.123 1.00 0.00 C ATOM 70 OE1 GLN A 5 -1.036 4.171 5.300 1.00 0.00 O ATOM 71 NE2 GLN A 5 -0.082 5.971 6.085 1.00 0.00 N ATOM 0 H GLN A 5 -2.259 4.471 0.820 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.390 6.592 1.811 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.362 4.315 3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.125 3.702 2.358 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.426 4.890 3.825 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.521 6.367 3.559 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.545 6.761 5.937 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.548 5.851 6.985 1.00 0.00 H new ATOM 80 N CYS A 6 0.087 4.479 -0.586 1.00 0.00 N ATOM 81 CA CYS A 6 1.053 4.097 -1.658 1.00 0.00 C ATOM 82 C CYS A 6 0.792 4.931 -2.916 1.00 0.00 C ATOM 83 O CYS A 6 1.698 5.245 -3.660 1.00 0.00 O ATOM 84 CB CYS A 6 0.890 2.612 -1.980 1.00 0.00 C ATOM 85 SG CYS A 6 0.929 1.660 -0.441 1.00 0.00 S ATOM 0 H CYS A 6 -0.862 4.127 -0.710 1.00 0.00 H new ATOM 0 HA CYS A 6 2.070 4.285 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.051 2.442 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.688 2.282 -2.646 1.00 0.00 H new ATOM 90 N CYS A 7 -0.436 5.299 -3.156 1.00 0.00 N ATOM 91 CA CYS A 7 -0.746 6.119 -4.360 1.00 0.00 C ATOM 92 C CYS A 7 -0.553 7.593 -4.013 1.00 0.00 C ATOM 93 O CYS A 7 -0.068 8.373 -4.807 1.00 0.00 O ATOM 94 CB CYS A 7 -2.196 5.877 -4.788 1.00 0.00 C ATOM 95 SG CYS A 7 -2.466 6.589 -6.430 1.00 0.00 S ATOM 0 H CYS A 7 -1.238 5.067 -2.570 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.083 5.841 -5.179 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.408 4.808 -4.804 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.879 6.327 -4.068 1.00 0.00 H new ATOM 100 N HIS A 8 -0.921 7.976 -2.822 1.00 0.00 N ATOM 101 CA HIS A 8 -0.750 9.394 -2.408 1.00 0.00 C ATOM 102 C HIS A 8 0.601 9.549 -1.709 1.00 0.00 C ATOM 103 O HIS A 8 1.093 10.643 -1.514 1.00 0.00 O ATOM 104 CB HIS A 8 -1.874 9.785 -1.444 1.00 0.00 C ATOM 105 CG HIS A 8 -1.971 11.283 -1.366 1.00 0.00 C ATOM 106 ND1 HIS A 8 -1.742 12.078 -2.468 1.00 0.00 N ATOM 107 CD2 HIS A 8 -2.270 12.111 -0.318 1.00 0.00 C ATOM 108 CE1 HIS A 8 -1.907 13.346 -2.069 1.00 0.00 C ATOM 109 NE2 HIS A 8 -2.230 13.416 -0.761 1.00 0.00 N ATOM 0 H HIS A 8 -1.334 7.365 -2.117 1.00 0.00 H new ATOM 0 HA HIS A 8 -0.788 10.041 -3.284 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.821 9.366 -1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.679 9.371 -0.455 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.499 11.795 0.689 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.795 14.205 -2.714 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.408 14.258 -0.214 1.00 0.00 H new ATOM 117 N SER A 9 1.206 8.454 -1.335 1.00 0.00 N ATOM 118 CA SER A 9 2.528 8.520 -0.653 1.00 0.00 C ATOM 119 C SER A 9 3.399 7.363 -1.145 1.00 0.00 C ATOM 120 O SER A 9 3.092 6.720 -2.129 1.00 0.00 O ATOM 121 CB SER A 9 2.325 8.405 0.859 1.00 0.00 C ATOM 122 OG SER A 9 2.223 9.707 1.420 1.00 0.00 O ATOM 0 H SER A 9 0.839 7.513 -1.474 1.00 0.00 H new ATOM 0 HA SER A 9 3.016 9.468 -0.879 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.423 7.832 1.074 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.159 7.867 1.310 1.00 0.00 H new ATOM 0 HG SER A 9 2.091 9.636 2.389 1.00 0.00 H new ATOM 128 N ILE A 10 4.484 7.091 -0.474 1.00 0.00 N ATOM 129 CA ILE A 10 5.365 5.974 -0.916 1.00 0.00 C ATOM 130 C ILE A 10 4.968 4.687 -0.190 1.00 0.00 C ATOM 131 O ILE A 10 4.905 4.639 1.023 1.00 0.00 O ATOM 132 CB ILE A 10 6.822 6.314 -0.595 1.00 0.00 C ATOM 133 CG1 ILE A 10 7.311 7.403 -1.552 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.687 5.063 -0.764 1.00 0.00 C ATOM 135 CD1 ILE A 10 7.067 8.780 -0.932 1.00 0.00 C ATOM 0 H ILE A 10 4.798 7.591 0.358 1.00 0.00 H new ATOM 0 HA ILE A 10 5.254 5.831 -1.991 1.00 0.00 H new ATOM 0 HB ILE A 10 6.895 6.670 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.373 7.269 -1.759 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.788 7.325 -2.505 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.725 5.305 -0.535 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.338 4.285 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.615 4.707 -1.792 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.416 9.554 -1.616 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.001 8.912 -0.748 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.610 8.856 0.010 1.00 0.00 H new ATOM 147 N CYS A 11 4.705 3.640 -0.924 1.00 0.00 N ATOM 148 CA CYS A 11 4.318 2.352 -0.282 1.00 0.00 C ATOM 149 C CYS A 11 5.539 1.747 0.412 1.00 0.00 C ATOM 150 O CYS A 11 6.665 1.969 0.012 1.00 0.00 O ATOM 151 CB CYS A 11 3.812 1.384 -1.354 1.00 0.00 C ATOM 152 SG CYS A 11 2.468 0.373 -0.680 1.00 0.00 S ATOM 0 H CYS A 11 4.742 3.621 -1.943 1.00 0.00 H new ATOM 0 HA CYS A 11 3.531 2.529 0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.461 1.940 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.626 0.744 -1.693 1.00 0.00 H new ATOM 157 N SER A 12 5.329 0.981 1.446 1.00 0.00 N ATOM 158 CA SER A 12 6.482 0.362 2.157 1.00 0.00 C ATOM 159 C SER A 12 6.463 -1.150 1.935 1.00 0.00 C ATOM 160 O SER A 12 5.439 -1.792 2.054 1.00 0.00 O ATOM 161 CB SER A 12 6.380 0.660 3.654 1.00 0.00 C ATOM 162 OG SER A 12 5.735 -0.426 4.306 1.00 0.00 O ATOM 0 H SER A 12 4.410 0.757 1.829 1.00 0.00 H new ATOM 0 HA SER A 12 7.413 0.775 1.769 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.374 0.813 4.075 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.820 1.581 3.816 1.00 0.00 H new ATOM 0 HG SER A 12 5.782 -0.300 5.277 1.00 0.00 H new ATOM 168 N LEU A 13 7.588 -1.724 1.608 1.00 0.00 N ATOM 169 CA LEU A 13 7.633 -3.195 1.376 1.00 0.00 C ATOM 170 C LEU A 13 6.907 -3.911 2.517 1.00 0.00 C ATOM 171 O LEU A 13 6.154 -4.839 2.301 1.00 0.00 O ATOM 172 CB LEU A 13 9.089 -3.661 1.326 1.00 0.00 C ATOM 173 CG LEU A 13 9.238 -4.759 0.271 1.00 0.00 C ATOM 174 CD1 LEU A 13 10.682 -5.260 0.255 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.300 -5.920 0.609 1.00 0.00 C ATOM 0 H LEU A 13 8.477 -1.238 1.492 1.00 0.00 H new ATOM 0 HA LEU A 13 7.146 -3.429 0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.742 -2.822 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.396 -4.036 2.302 1.00 0.00 H new ATOM 0 HG LEU A 13 8.983 -4.357 -0.710 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.787 -6.042 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.351 -4.434 0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.939 -5.662 1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.405 -6.703 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.556 -6.321 1.590 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.270 -5.564 0.620 1.00 0.00 H new ATOM 187 N TYR A 14 7.129 -3.484 3.729 1.00 0.00 N ATOM 188 CA TYR A 14 6.454 -4.135 4.885 1.00 0.00 C ATOM 189 C TYR A 14 4.947 -3.915 4.786 1.00 0.00 C ATOM 190 O TYR A 14 4.160 -4.834 4.903 1.00 0.00 O ATOM 191 CB TYR A 14 6.972 -3.523 6.187 1.00 0.00 C ATOM 192 CG TYR A 14 6.356 -4.239 7.365 1.00 0.00 C ATOM 193 CD1 TYR A 14 5.039 -3.954 7.749 1.00 0.00 C ATOM 194 CD2 TYR A 14 7.104 -5.188 8.075 1.00 0.00 C ATOM 195 CE1 TYR A 14 4.470 -4.618 8.843 1.00 0.00 C ATOM 196 CE2 TYR A 14 6.534 -5.853 9.169 1.00 0.00 C ATOM 197 CZ TYR A 14 5.217 -5.567 9.553 1.00 0.00 C ATOM 198 OH TYR A 14 4.655 -6.222 10.632 1.00 0.00 O ATOM 0 H TYR A 14 7.750 -2.711 3.969 1.00 0.00 H new ATOM 0 HA TYR A 14 6.667 -5.204 4.874 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.058 -3.600 6.230 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.726 -2.462 6.225 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.463 -3.223 7.202 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.119 -5.407 7.779 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.455 -4.398 9.139 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.109 -6.585 9.716 1.00 0.00 H new ATOM 0 HH TYR A 14 5.307 -6.848 11.011 1.00 0.00 H new ATOM 208 N GLN A 15 4.545 -2.701 4.567 1.00 0.00 N ATOM 209 CA GLN A 15 3.091 -2.400 4.456 1.00 0.00 C ATOM 210 C GLN A 15 2.562 -2.925 3.120 1.00 0.00 C ATOM 211 O GLN A 15 1.370 -3.047 2.917 1.00 0.00 O ATOM 212 CB GLN A 15 2.875 -0.888 4.530 1.00 0.00 C ATOM 213 CG GLN A 15 1.636 -0.590 5.376 1.00 0.00 C ATOM 214 CD GLN A 15 1.401 0.920 5.424 1.00 0.00 C ATOM 215 OE1 GLN A 15 1.310 1.565 4.399 1.00 0.00 O ATOM 216 NE2 GLN A 15 1.296 1.514 6.581 1.00 0.00 N ATOM 0 H GLN A 15 5.162 -1.896 4.459 1.00 0.00 H new ATOM 0 HA GLN A 15 2.557 -2.884 5.274 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.750 -0.406 4.965 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.751 -0.478 3.528 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.765 -1.091 4.953 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.769 -0.980 6.385 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.372 0.972 7.441 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.137 2.521 6.625 1.00 0.00 H new ATOM 225 N LEU A 16 3.441 -3.247 2.213 1.00 0.00 N ATOM 226 CA LEU A 16 2.995 -3.772 0.896 1.00 0.00 C ATOM 227 C LEU A 16 2.590 -5.230 1.078 1.00 0.00 C ATOM 228 O LEU A 16 1.681 -5.723 0.439 1.00 0.00 O ATOM 229 CB LEU A 16 4.153 -3.663 -0.104 1.00 0.00 C ATOM 230 CG LEU A 16 3.809 -4.385 -1.413 1.00 0.00 C ATOM 231 CD1 LEU A 16 4.011 -5.890 -1.239 1.00 0.00 C ATOM 232 CD2 LEU A 16 2.353 -4.106 -1.802 1.00 0.00 C ATOM 0 H LEU A 16 4.451 -3.168 2.329 1.00 0.00 H new ATOM 0 HA LEU A 16 2.148 -3.201 0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.367 -2.614 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.056 -4.094 0.329 1.00 0.00 H new ATOM 0 HG LEU A 16 4.465 -4.018 -2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.766 -6.400 -2.171 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.050 -6.090 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.361 -6.255 -0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.120 -4.623 -2.733 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.691 -4.462 -1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.212 -3.034 -1.938 1.00 0.00 H new ATOM 244 N GLU A 17 3.254 -5.922 1.959 1.00 0.00 N ATOM 245 CA GLU A 17 2.907 -7.346 2.197 1.00 0.00 C ATOM 246 C GLU A 17 1.619 -7.420 3.019 1.00 0.00 C ATOM 247 O GLU A 17 1.041 -8.475 3.191 1.00 0.00 O ATOM 248 CB GLU A 17 4.042 -8.029 2.963 1.00 0.00 C ATOM 249 CG GLU A 17 4.113 -9.503 2.560 1.00 0.00 C ATOM 250 CD GLU A 17 4.339 -10.361 3.806 1.00 0.00 C ATOM 251 OE1 GLU A 17 3.827 -10.000 4.852 1.00 0.00 O ATOM 252 OE2 GLU A 17 5.021 -11.366 3.692 1.00 0.00 O ATOM 0 H GLU A 17 4.023 -5.561 2.524 1.00 0.00 H new ATOM 0 HA GLU A 17 2.762 -7.851 1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.990 -7.536 2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.875 -7.942 4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.190 -9.800 2.063 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.923 -9.658 1.847 1.00 0.00 H new ATOM 259 N ASN A 18 1.168 -6.307 3.531 1.00 0.00 N ATOM 260 CA ASN A 18 -0.080 -6.316 4.344 1.00 0.00 C ATOM 261 C ASN A 18 -1.292 -6.433 3.420 1.00 0.00 C ATOM 262 O ASN A 18 -2.362 -6.837 3.831 1.00 0.00 O ATOM 263 CB ASN A 18 -0.175 -5.018 5.150 1.00 0.00 C ATOM 264 CG ASN A 18 -1.203 -5.190 6.269 1.00 0.00 C ATOM 265 OD1 ASN A 18 -1.515 -6.298 6.659 1.00 0.00 O ATOM 266 ND2 ASN A 18 -1.746 -4.132 6.808 1.00 0.00 N ATOM 0 H ASN A 18 1.609 -5.394 3.421 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.061 -7.166 5.026 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.798 -4.766 5.571 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.464 -4.193 4.499 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.432 -4.236 7.556 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.484 -3.202 6.481 1.00 0.00 H new ATOM 273 N TYR A 19 -1.133 -6.084 2.175 1.00 0.00 N ATOM 274 CA TYR A 19 -2.279 -6.178 1.227 1.00 0.00 C ATOM 275 C TYR A 19 -2.433 -7.626 0.754 1.00 0.00 C ATOM 276 O TYR A 19 -3.338 -7.952 0.012 1.00 0.00 O ATOM 277 CB TYR A 19 -2.025 -5.271 0.021 1.00 0.00 C ATOM 278 CG TYR A 19 -1.512 -3.934 0.496 1.00 0.00 C ATOM 279 CD1 TYR A 19 -2.044 -3.351 1.654 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.503 -3.277 -0.219 1.00 0.00 C ATOM 281 CE1 TYR A 19 -1.567 -2.110 2.097 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.024 -2.037 0.223 1.00 0.00 C ATOM 283 CZ TYR A 19 -0.556 -1.453 1.381 1.00 0.00 C ATOM 284 OH TYR A 19 -0.084 -0.232 1.817 1.00 0.00 O ATOM 0 H TYR A 19 -0.262 -5.738 1.773 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.192 -5.861 1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.300 -5.733 -0.649 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.945 -5.138 -0.548 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.822 -3.858 2.205 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.094 -3.727 -1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.978 -1.660 2.989 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.755 -1.531 -0.328 1.00 0.00 H new ATOM 0 HH TYR A 19 0.316 0.252 1.064 1.00 0.00 H new ATOM 294 N CYS A 20 -1.559 -8.499 1.178 1.00 0.00 N ATOM 295 CA CYS A 20 -1.661 -9.923 0.750 1.00 0.00 C ATOM 296 C CYS A 20 -2.528 -10.693 1.749 1.00 0.00 C ATOM 297 O CYS A 20 -2.509 -10.430 2.934 1.00 0.00 O ATOM 298 CB CYS A 20 -0.265 -10.545 0.702 1.00 0.00 C ATOM 299 SG CYS A 20 -0.409 -12.318 0.360 1.00 0.00 S ATOM 0 H CYS A 20 -0.780 -8.287 1.801 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.113 -9.973 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.334 -10.062 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.249 -10.387 1.650 1.00 0.00 H new ATOM 304 N ASN A 21 -3.288 -11.644 1.279 1.00 0.00 N ATOM 305 CA ASN A 21 -4.154 -12.429 2.201 1.00 0.00 C ATOM 306 C ASN A 21 -3.279 -13.286 3.118 1.00 0.00 C ATOM 307 O ASN A 21 -2.670 -12.727 4.015 1.00 0.00 O ATOM 308 CB ASN A 21 -5.078 -13.336 1.387 1.00 0.00 C ATOM 309 CG ASN A 21 -6.092 -14.001 2.320 1.00 0.00 C ATOM 310 OD1 ASN A 21 -6.946 -13.340 2.878 1.00 0.00 O ATOM 311 ND2 ASN A 21 -6.034 -15.290 2.514 1.00 0.00 N ATOM 312 OXT ASN A 21 -3.232 -14.486 2.907 1.00 0.00 O ATOM 0 H ASN A 21 -3.346 -11.911 0.296 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.753 -11.746 2.803 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.596 -12.755 0.624 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.494 -14.095 0.867 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.705 -15.743 3.134 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.317 -15.844 2.046 1.00 0.00 H new ATOM 320 N PHE B 1 13.622 -2.809 -1.543 1.00 0.00 N ATOM 321 CA PHE B 1 12.871 -2.277 -2.715 1.00 0.00 C ATOM 322 C PHE B 1 13.170 -0.785 -2.876 1.00 0.00 C ATOM 323 O PHE B 1 14.072 -0.255 -2.260 1.00 0.00 O ATOM 324 CB PHE B 1 11.369 -2.474 -2.492 1.00 0.00 C ATOM 325 CG PHE B 1 10.934 -3.780 -3.111 1.00 0.00 C ATOM 326 CD1 PHE B 1 11.443 -4.992 -2.625 1.00 0.00 C ATOM 327 CD2 PHE B 1 10.019 -3.780 -4.173 1.00 0.00 C ATOM 328 CE1 PHE B 1 11.037 -6.204 -3.200 1.00 0.00 C ATOM 329 CE2 PHE B 1 9.613 -4.992 -4.749 1.00 0.00 C ATOM 330 CZ PHE B 1 10.122 -6.204 -4.261 1.00 0.00 C ATOM 0 H1 PHE B 1 14.265 -3.564 -1.856 1.00 0.00 H new ATOM 0 H2 PHE B 1 14.174 -2.043 -1.108 1.00 0.00 H new ATOM 0 H3 PHE B 1 12.952 -3.192 -0.846 1.00 0.00 H new ATOM 0 HA PHE B 1 13.178 -2.810 -3.615 1.00 0.00 H new ATOM 0 HB2 PHE B 1 11.146 -2.473 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE B 1 10.814 -1.647 -2.934 1.00 0.00 H new ATOM 0 HD1 PHE B 1 12.148 -4.992 -1.807 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.627 -2.846 -4.548 1.00 0.00 H new ATOM 0 HE1 PHE B 1 11.429 -7.138 -2.825 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.909 -4.992 -5.568 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.809 -7.138 -4.703 1.00 0.00 H new ATOM 342 N VAL B 2 12.421 -0.104 -3.698 1.00 0.00 N ATOM 343 CA VAL B 2 12.667 1.351 -3.894 1.00 0.00 C ATOM 344 C VAL B 2 11.458 2.147 -3.400 1.00 0.00 C ATOM 345 O VAL B 2 10.358 1.637 -3.315 1.00 0.00 O ATOM 346 CB VAL B 2 12.891 1.639 -5.379 1.00 0.00 C ATOM 347 CG1 VAL B 2 11.584 1.427 -6.145 1.00 0.00 C ATOM 348 CG2 VAL B 2 13.351 3.089 -5.551 1.00 0.00 C ATOM 0 H VAL B 2 11.650 -0.492 -4.242 1.00 0.00 H new ATOM 0 HA VAL B 2 13.552 1.645 -3.329 1.00 0.00 H new ATOM 0 HB VAL B 2 13.653 0.964 -5.769 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.745 1.633 -7.203 1.00 0.00 H new ATOM 0 HG12 VAL B 2 11.253 0.396 -6.022 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.821 2.101 -5.756 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.511 3.297 -6.609 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.587 3.762 -5.161 1.00 0.00 H new ATOM 0 HG23 VAL B 2 14.282 3.242 -5.006 1.00 0.00 H new ATOM 358 N ASN B 3 11.653 3.396 -3.078 1.00 0.00 N ATOM 359 CA ASN B 3 10.518 4.229 -2.593 1.00 0.00 C ATOM 360 C ASN B 3 9.797 4.850 -3.792 1.00 0.00 C ATOM 361 O ASN B 3 10.355 5.654 -4.513 1.00 0.00 O ATOM 362 CB ASN B 3 11.053 5.341 -1.686 1.00 0.00 C ATOM 363 CG ASN B 3 11.656 4.726 -0.422 1.00 0.00 C ATOM 364 OD1 ASN B 3 11.529 3.541 -0.188 1.00 0.00 O ATOM 365 ND2 ASN B 3 12.311 5.489 0.411 1.00 0.00 N ATOM 0 H ASN B 3 12.551 3.876 -3.130 1.00 0.00 H new ATOM 0 HA ASN B 3 9.822 3.607 -2.031 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.807 5.924 -2.215 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.248 6.027 -1.421 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.716 5.090 1.258 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.418 6.484 0.215 1.00 0.00 H new ATOM 372 N GLN B 4 8.563 4.485 -4.011 1.00 0.00 N ATOM 373 CA GLN B 4 7.811 5.057 -5.165 1.00 0.00 C ATOM 374 C GLN B 4 6.309 4.962 -4.889 1.00 0.00 C ATOM 375 O GLN B 4 5.858 4.119 -4.141 1.00 0.00 O ATOM 376 CB GLN B 4 8.147 4.269 -6.433 1.00 0.00 C ATOM 377 CG GLN B 4 7.988 5.174 -7.657 1.00 0.00 C ATOM 378 CD GLN B 4 7.294 4.396 -8.777 1.00 0.00 C ATOM 379 OE1 GLN B 4 6.231 4.775 -9.229 1.00 0.00 O ATOM 380 NE2 GLN B 4 7.853 3.315 -9.247 1.00 0.00 N ATOM 0 H GLN B 4 8.043 3.817 -3.442 1.00 0.00 H new ATOM 0 HA GLN B 4 8.091 6.101 -5.301 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.168 3.890 -6.378 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.490 3.404 -6.520 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.404 6.057 -7.397 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.964 5.525 -7.993 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.745 2.996 -8.868 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.398 2.789 -9.993 1.00 0.00 H new ATOM 389 N HIS B 5 5.531 5.822 -5.487 1.00 0.00 N ATOM 390 CA HIS B 5 4.059 5.779 -5.255 1.00 0.00 C ATOM 391 C HIS B 5 3.445 4.636 -6.067 1.00 0.00 C ATOM 392 O HIS B 5 3.759 4.444 -7.225 1.00 0.00 O ATOM 393 CB HIS B 5 3.432 7.105 -5.690 1.00 0.00 C ATOM 394 CG HIS B 5 4.314 8.244 -5.261 1.00 0.00 C ATOM 395 ND1 HIS B 5 4.183 8.828 -4.018 1.00 0.00 N ATOM 396 CD2 HIS B 5 5.325 8.896 -5.913 1.00 0.00 C ATOM 397 CE1 HIS B 5 5.101 9.802 -3.952 1.00 0.00 C ATOM 398 NE2 HIS B 5 5.823 9.881 -5.088 1.00 0.00 N ATOM 0 H HIS B 5 5.850 6.551 -6.125 1.00 0.00 H new ATOM 0 HA HIS B 5 3.866 5.616 -4.195 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.302 7.120 -6.772 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.441 7.213 -5.249 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.675 8.675 -6.910 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.245 10.444 -3.095 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.580 10.533 -5.294 1.00 0.00 H new ATOM 406 N LEU B 6 2.573 3.876 -5.466 1.00 0.00 N ATOM 407 CA LEU B 6 1.935 2.746 -6.193 1.00 0.00 C ATOM 408 C LEU B 6 0.469 3.085 -6.469 1.00 0.00 C ATOM 409 O LEU B 6 -0.162 3.804 -5.720 1.00 0.00 O ATOM 410 CB LEU B 6 2.009 1.489 -5.327 1.00 0.00 C ATOM 411 CG LEU B 6 3.160 0.596 -5.791 1.00 0.00 C ATOM 412 CD1 LEU B 6 4.403 1.448 -6.055 1.00 0.00 C ATOM 413 CD2 LEU B 6 3.472 -0.429 -4.699 1.00 0.00 C ATOM 0 H LEU B 6 2.274 3.990 -4.498 1.00 0.00 H new ATOM 0 HA LEU B 6 2.454 2.575 -7.136 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.152 1.766 -4.283 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.068 0.942 -5.386 1.00 0.00 H new ATOM 0 HG LEU B 6 2.873 0.084 -6.710 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.220 0.807 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.183 2.183 -6.829 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.693 1.962 -5.139 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.292 -1.069 -5.024 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.757 0.090 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.589 -1.039 -4.510 1.00 0.00 H new ATOM 425 N CYS B 7 -0.079 2.575 -7.536 1.00 0.00 N ATOM 426 CA CYS B 7 -1.503 2.870 -7.853 1.00 0.00 C ATOM 427 C CYS B 7 -1.967 1.973 -9.002 1.00 0.00 C ATOM 428 O CYS B 7 -1.282 1.813 -9.992 1.00 0.00 O ATOM 429 CB CYS B 7 -1.633 4.335 -8.265 1.00 0.00 C ATOM 430 SG CYS B 7 -3.135 5.038 -7.539 1.00 0.00 S ATOM 0 H CYS B 7 0.398 1.967 -8.202 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.121 2.680 -6.975 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.759 4.896 -7.933 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.670 4.416 -9.351 1.00 0.00 H new ATOM 435 N GLY B 8 -3.127 1.389 -8.879 1.00 0.00 N ATOM 436 CA GLY B 8 -3.636 0.504 -9.966 1.00 0.00 C ATOM 437 C GLY B 8 -3.010 -0.885 -9.832 1.00 0.00 C ATOM 438 O GLY B 8 -2.742 -1.353 -8.743 1.00 0.00 O ATOM 0 H GLY B 8 -3.745 1.486 -8.073 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.722 0.431 -9.911 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.394 0.931 -10.939 1.00 0.00 H new ATOM 442 N SER B 9 -2.772 -1.548 -10.931 1.00 0.00 N ATOM 443 CA SER B 9 -2.162 -2.907 -10.864 1.00 0.00 C ATOM 444 C SER B 9 -0.796 -2.820 -10.183 1.00 0.00 C ATOM 445 O SER B 9 -0.231 -3.816 -9.775 1.00 0.00 O ATOM 446 CB SER B 9 -1.993 -3.463 -12.279 1.00 0.00 C ATOM 447 OG SER B 9 -1.423 -2.462 -13.111 1.00 0.00 O ATOM 0 H SER B 9 -2.973 -1.208 -11.871 1.00 0.00 H new ATOM 0 HA SER B 9 -2.812 -3.568 -10.291 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.353 -4.345 -12.262 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.958 -3.777 -12.677 1.00 0.00 H new ATOM 0 HG SER B 9 -1.312 -2.815 -14.018 1.00 0.00 H new ATOM 453 N ASP B 10 -0.266 -1.635 -10.044 1.00 0.00 N ATOM 454 CA ASP B 10 1.055 -1.484 -9.380 1.00 0.00 C ATOM 455 C ASP B 10 0.981 -2.115 -7.994 1.00 0.00 C ATOM 456 O ASP B 10 1.983 -2.437 -7.387 1.00 0.00 O ATOM 457 CB ASP B 10 1.388 0.003 -9.255 1.00 0.00 C ATOM 458 CG ASP B 10 2.367 0.403 -10.359 1.00 0.00 C ATOM 459 OD1 ASP B 10 1.907 0.786 -11.422 1.00 0.00 O ATOM 460 OD2 ASP B 10 3.562 0.317 -10.124 1.00 0.00 O ATOM 0 H ASP B 10 -0.693 -0.765 -10.363 1.00 0.00 H new ATOM 0 HA ASP B 10 1.831 -1.977 -9.966 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.477 0.598 -9.329 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.823 0.208 -8.277 1.00 0.00 H new ATOM 465 N LEU B 11 -0.208 -2.298 -7.491 1.00 0.00 N ATOM 466 CA LEU B 11 -0.368 -2.912 -6.152 1.00 0.00 C ATOM 467 C LEU B 11 -0.293 -4.433 -6.283 1.00 0.00 C ATOM 468 O LEU B 11 0.481 -5.084 -5.609 1.00 0.00 O ATOM 469 CB LEU B 11 -1.728 -2.511 -5.583 1.00 0.00 C ATOM 470 CG LEU B 11 -1.568 -1.294 -4.671 1.00 0.00 C ATOM 471 CD1 LEU B 11 -0.624 -1.636 -3.518 1.00 0.00 C ATOM 472 CD2 LEU B 11 -0.987 -0.130 -5.476 1.00 0.00 C ATOM 0 H LEU B 11 -1.080 -2.045 -7.957 1.00 0.00 H new ATOM 0 HA LEU B 11 0.423 -2.568 -5.486 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.419 -2.281 -6.394 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.158 -3.342 -5.024 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.541 -1.012 -4.269 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.512 -0.767 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.036 -2.466 -2.944 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.350 -1.919 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.872 0.739 -4.828 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.014 -0.415 -5.877 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.660 0.116 -6.297 1.00 0.00 H new ATOM 484 N VAL B 12 -1.079 -5.008 -7.153 1.00 0.00 N ATOM 485 CA VAL B 12 -1.029 -6.486 -7.322 1.00 0.00 C ATOM 486 C VAL B 12 0.333 -6.860 -7.891 1.00 0.00 C ATOM 487 O VAL B 12 0.760 -7.994 -7.811 1.00 0.00 O ATOM 488 CB VAL B 12 -2.130 -6.944 -8.277 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.444 -6.282 -7.878 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.770 -6.547 -9.709 1.00 0.00 C ATOM 0 H VAL B 12 -1.748 -4.521 -7.749 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.182 -6.973 -6.359 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.233 -8.028 -8.223 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.234 -6.605 -8.556 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.701 -6.569 -6.858 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.337 -5.199 -7.934 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.558 -6.876 -10.387 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.666 -5.464 -9.771 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.829 -7.018 -9.991 1.00 0.00 H new ATOM 500 N GLU B 13 1.033 -5.906 -8.442 1.00 0.00 N ATOM 501 CA GLU B 13 2.380 -6.200 -8.986 1.00 0.00 C ATOM 502 C GLU B 13 3.326 -6.304 -7.803 1.00 0.00 C ATOM 503 O GLU B 13 4.000 -7.295 -7.611 1.00 0.00 O ATOM 504 CB GLU B 13 2.824 -5.070 -9.916 1.00 0.00 C ATOM 505 CG GLU B 13 3.307 -5.661 -11.243 1.00 0.00 C ATOM 506 CD GLU B 13 4.766 -6.099 -11.107 1.00 0.00 C ATOM 507 OE1 GLU B 13 5.631 -5.242 -11.186 1.00 0.00 O ATOM 508 OE2 GLU B 13 4.994 -7.283 -10.925 1.00 0.00 O ATOM 0 H GLU B 13 0.727 -4.938 -8.537 1.00 0.00 H new ATOM 0 HA GLU B 13 2.375 -7.127 -9.560 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.996 -4.383 -10.092 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.623 -4.494 -9.450 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.685 -6.512 -11.522 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.211 -4.922 -12.039 1.00 0.00 H new ATOM 515 N ALA B 14 3.348 -5.295 -6.975 1.00 0.00 N ATOM 516 CA ALA B 14 4.214 -5.352 -5.776 1.00 0.00 C ATOM 517 C ALA B 14 3.828 -6.604 -4.992 1.00 0.00 C ATOM 518 O ALA B 14 4.659 -7.286 -4.420 1.00 0.00 O ATOM 519 CB ALA B 14 3.972 -4.108 -4.922 1.00 0.00 C ATOM 0 H ALA B 14 2.804 -4.439 -7.081 1.00 0.00 H new ATOM 0 HA ALA B 14 5.268 -5.386 -6.053 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.608 -4.145 -4.037 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.209 -3.216 -5.502 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.926 -4.074 -4.616 1.00 0.00 H new ATOM 525 N LEU B 15 2.561 -6.923 -4.991 1.00 0.00 N ATOM 526 CA LEU B 15 2.100 -8.140 -4.276 1.00 0.00 C ATOM 527 C LEU B 15 2.487 -9.359 -5.105 1.00 0.00 C ATOM 528 O LEU B 15 3.028 -10.325 -4.603 1.00 0.00 O ATOM 529 CB LEU B 15 0.579 -8.099 -4.111 1.00 0.00 C ATOM 530 CG LEU B 15 0.184 -6.889 -3.265 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.258 -6.494 -3.588 1.00 0.00 C ATOM 532 CD2 LEU B 15 0.293 -7.249 -1.782 1.00 0.00 C ATOM 0 H LEU B 15 1.827 -6.390 -5.457 1.00 0.00 H new ATOM 0 HA LEU B 15 2.562 -8.190 -3.290 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.099 -8.044 -5.088 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.230 -9.016 -3.636 1.00 0.00 H new ATOM 0 HG LEU B 15 0.849 -6.055 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.542 -5.631 -2.986 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.338 -6.241 -4.645 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.923 -7.328 -3.363 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.012 -6.387 -1.177 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.374 -8.082 -1.560 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.319 -7.535 -1.551 1.00 0.00 H new ATOM 544 N TYR B 16 2.215 -9.303 -6.378 1.00 0.00 N ATOM 545 CA TYR B 16 2.561 -10.436 -7.288 1.00 0.00 C ATOM 546 C TYR B 16 3.898 -11.052 -6.875 1.00 0.00 C ATOM 547 O TYR B 16 4.143 -12.224 -7.082 1.00 0.00 O ATOM 548 CB TYR B 16 2.698 -9.909 -8.718 1.00 0.00 C ATOM 549 CG TYR B 16 1.832 -10.723 -9.649 1.00 0.00 C ATOM 550 CD1 TYR B 16 0.463 -10.442 -9.760 1.00 0.00 C ATOM 551 CD2 TYR B 16 2.396 -11.760 -10.402 1.00 0.00 C ATOM 552 CE1 TYR B 16 -0.340 -11.198 -10.624 1.00 0.00 C ATOM 553 CE2 TYR B 16 1.593 -12.515 -11.267 1.00 0.00 C ATOM 554 CZ TYR B 16 0.226 -12.234 -11.378 1.00 0.00 C ATOM 555 OH TYR B 16 -0.565 -12.979 -12.229 1.00 0.00 O ATOM 0 H TYR B 16 1.762 -8.512 -6.835 1.00 0.00 H new ATOM 0 HA TYR B 16 1.774 -11.188 -7.229 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.405 -8.860 -8.758 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.739 -9.961 -9.036 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.027 -9.642 -9.179 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.450 -11.978 -10.316 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.395 -10.982 -10.709 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.029 -13.314 -11.848 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.016 -13.656 -12.677 1.00 0.00 H new ATOM 565 N LEU B 17 4.774 -10.267 -6.313 1.00 0.00 N ATOM 566 CA LEU B 17 6.101 -10.808 -5.912 1.00 0.00 C ATOM 567 C LEU B 17 6.095 -11.215 -4.437 1.00 0.00 C ATOM 568 O LEU B 17 6.263 -12.373 -4.110 1.00 0.00 O ATOM 569 CB LEU B 17 7.209 -9.769 -6.142 1.00 0.00 C ATOM 570 CG LEU B 17 6.643 -8.441 -6.655 1.00 0.00 C ATOM 571 CD1 LEU B 17 7.750 -7.386 -6.652 1.00 0.00 C ATOM 572 CD2 LEU B 17 6.130 -8.629 -8.086 1.00 0.00 C ATOM 0 H LEU B 17 4.629 -9.277 -6.115 1.00 0.00 H new ATOM 0 HA LEU B 17 6.299 -11.685 -6.529 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.748 -9.599 -5.210 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.930 -10.159 -6.860 1.00 0.00 H new ATOM 0 HG LEU B 17 5.825 -8.118 -6.011 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.351 -6.439 -7.016 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.125 -7.255 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.564 -7.711 -7.300 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.726 -7.686 -8.455 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.951 -8.948 -8.728 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.347 -9.387 -8.095 1.00 0.00 H new ATOM 584 N VAL B 18 5.925 -10.279 -3.543 1.00 0.00 N ATOM 585 CA VAL B 18 5.934 -10.639 -2.092 1.00 0.00 C ATOM 586 C VAL B 18 5.113 -11.905 -1.871 1.00 0.00 C ATOM 587 O VAL B 18 5.545 -12.841 -1.227 1.00 0.00 O ATOM 588 CB VAL B 18 5.339 -9.499 -1.268 1.00 0.00 C ATOM 589 CG1 VAL B 18 6.197 -8.249 -1.435 1.00 0.00 C ATOM 590 CG2 VAL B 18 3.924 -9.205 -1.753 1.00 0.00 C ATOM 0 H VAL B 18 5.782 -9.290 -3.749 1.00 0.00 H new ATOM 0 HA VAL B 18 6.963 -10.812 -1.777 1.00 0.00 H new ATOM 0 HB VAL B 18 5.313 -9.788 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.773 -7.435 -0.847 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.211 -8.455 -1.091 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.222 -7.962 -2.486 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.499 -8.391 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.952 -8.917 -2.804 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.307 -10.096 -1.638 1.00 0.00 H new ATOM 600 N CYS B 19 3.933 -11.934 -2.404 1.00 0.00 N ATOM 601 CA CYS B 19 3.062 -13.128 -2.243 1.00 0.00 C ATOM 602 C CYS B 19 2.967 -13.864 -3.580 1.00 0.00 C ATOM 603 O CYS B 19 3.311 -15.024 -3.689 1.00 0.00 O ATOM 604 CB CYS B 19 1.669 -12.676 -1.809 1.00 0.00 C ATOM 605 SG CYS B 19 1.485 -12.906 -0.023 1.00 0.00 S ATOM 0 H CYS B 19 3.527 -11.175 -2.951 1.00 0.00 H new ATOM 0 HA CYS B 19 3.481 -13.795 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.518 -11.628 -2.068 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.908 -13.248 -2.340 1.00 0.00 H new ATOM 610 N GLY B 20 2.508 -13.193 -4.601 1.00 0.00 N ATOM 611 CA GLY B 20 2.395 -13.846 -5.934 1.00 0.00 C ATOM 612 C GLY B 20 1.247 -14.856 -5.922 1.00 0.00 C ATOM 613 O GLY B 20 0.094 -14.499 -5.783 1.00 0.00 O ATOM 0 H GLY B 20 2.206 -12.219 -4.568 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.221 -13.094 -6.704 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.330 -14.348 -6.184 1.00 0.00 H new ATOM 617 N GLU B 21 1.554 -16.117 -6.069 1.00 0.00 N ATOM 618 CA GLU B 21 0.488 -17.151 -6.071 1.00 0.00 C ATOM 619 C GLU B 21 -0.194 -17.190 -4.702 1.00 0.00 C ATOM 620 O GLU B 21 -1.217 -17.821 -4.526 1.00 0.00 O ATOM 621 CB GLU B 21 1.113 -18.513 -6.370 1.00 0.00 C ATOM 622 CG GLU B 21 2.458 -18.635 -5.649 1.00 0.00 C ATOM 623 CD GLU B 21 2.762 -20.111 -5.382 1.00 0.00 C ATOM 624 OE1 GLU B 21 2.481 -20.919 -6.251 1.00 0.00 O ATOM 625 OE2 GLU B 21 3.272 -20.406 -4.314 1.00 0.00 O ATOM 0 H GLU B 21 2.502 -16.473 -6.188 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.253 -16.911 -6.833 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.443 -19.310 -6.047 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.254 -18.631 -7.444 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.249 -18.194 -6.255 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.431 -18.083 -4.710 1.00 0.00 H new ATOM 632 N ARG B 22 0.363 -16.521 -3.730 1.00 0.00 N ATOM 633 CA ARG B 22 -0.256 -16.523 -2.376 1.00 0.00 C ATOM 634 C ARG B 22 -1.673 -15.953 -2.460 1.00 0.00 C ATOM 635 O ARG B 22 -2.462 -16.086 -1.546 1.00 0.00 O ATOM 636 CB ARG B 22 0.586 -15.663 -1.431 1.00 0.00 C ATOM 637 CG ARG B 22 0.777 -16.399 -0.104 1.00 0.00 C ATOM 638 CD ARG B 22 -0.584 -16.829 0.444 1.00 0.00 C ATOM 639 NE ARG B 22 -0.395 -17.557 1.729 1.00 0.00 N ATOM 640 CZ ARG B 22 -0.348 -18.861 1.738 1.00 0.00 C ATOM 641 NH1 ARG B 22 0.769 -19.476 1.464 1.00 0.00 N ATOM 642 NH2 ARG B 22 -1.420 -19.548 2.022 1.00 0.00 N ATOM 0 H ARG B 22 1.219 -15.974 -3.816 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.299 -17.544 -1.998 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.555 -15.449 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.095 -14.705 -1.260 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.414 -17.271 -0.249 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.281 -15.752 0.613 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.218 -15.956 0.598 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.093 -17.469 -0.277 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.302 -17.037 2.602 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.607 -18.938 1.243 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.805 -20.495 1.471 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.293 -19.066 2.236 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.385 -20.567 2.030 1.00 0.00 H new ATOM 656 N GLY B 23 -2.003 -15.316 -3.551 1.00 0.00 N ATOM 657 CA GLY B 23 -3.368 -14.737 -3.691 1.00 0.00 C ATOM 658 C GLY B 23 -3.466 -13.467 -2.847 1.00 0.00 C ATOM 659 O GLY B 23 -4.118 -13.441 -1.821 1.00 0.00 O ATOM 0 H GLY B 23 -1.386 -15.172 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.574 -14.509 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.117 -15.460 -3.369 1.00 0.00 H new ATOM 663 N PHE B 24 -2.819 -12.414 -3.266 1.00 0.00 N ATOM 664 CA PHE B 24 -2.869 -11.152 -2.488 1.00 0.00 C ATOM 665 C PHE B 24 -4.322 -10.701 -2.329 1.00 0.00 C ATOM 666 O PHE B 24 -5.146 -10.907 -3.198 1.00 0.00 O ATOM 667 CB PHE B 24 -2.072 -10.074 -3.226 1.00 0.00 C ATOM 668 CG PHE B 24 -2.242 -10.234 -4.720 1.00 0.00 C ATOM 669 CD1 PHE B 24 -3.429 -9.820 -5.340 1.00 0.00 C ATOM 670 CD2 PHE B 24 -1.210 -10.793 -5.485 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.584 -9.966 -6.725 1.00 0.00 C ATOM 672 CE2 PHE B 24 -1.366 -10.940 -6.871 1.00 0.00 C ATOM 673 CZ PHE B 24 -2.552 -10.527 -7.490 1.00 0.00 C ATOM 0 H PHE B 24 -2.257 -12.377 -4.117 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.437 -11.314 -1.501 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.411 -9.085 -2.917 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.017 -10.146 -2.962 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.224 -9.388 -4.750 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.295 -11.111 -5.008 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.498 -9.646 -7.203 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.571 -11.372 -7.461 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.672 -10.641 -8.557 1.00 0.00 H new ATOM 683 N PHE B 25 -4.641 -10.089 -1.222 1.00 0.00 N ATOM 684 CA PHE B 25 -6.040 -9.625 -1.002 1.00 0.00 C ATOM 685 C PHE B 25 -6.188 -8.187 -1.503 1.00 0.00 C ATOM 686 O PHE B 25 -7.056 -7.456 -1.069 1.00 0.00 O ATOM 687 CB PHE B 25 -6.367 -9.683 0.493 1.00 0.00 C ATOM 688 CG PHE B 25 -7.808 -9.287 0.711 1.00 0.00 C ATOM 689 CD1 PHE B 25 -8.840 -10.084 0.197 1.00 0.00 C ATOM 690 CD2 PHE B 25 -8.113 -8.124 1.431 1.00 0.00 C ATOM 691 CE1 PHE B 25 -10.177 -9.716 0.402 1.00 0.00 C ATOM 692 CE2 PHE B 25 -9.450 -7.758 1.636 1.00 0.00 C ATOM 693 CZ PHE B 25 -10.482 -8.554 1.121 1.00 0.00 C ATOM 0 H PHE B 25 -3.993 -9.890 -0.460 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.727 -10.270 -1.550 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.194 -10.689 0.875 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.708 -9.014 1.046 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.605 -10.981 -0.357 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.318 -7.510 1.828 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.972 -10.329 0.005 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.685 -6.862 2.191 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.512 -8.271 1.279 1.00 0.00 H new ATOM 703 N TYR B 26 -5.350 -7.777 -2.416 1.00 0.00 N ATOM 704 CA TYR B 26 -5.450 -6.387 -2.946 1.00 0.00 C ATOM 705 C TYR B 26 -6.907 -6.091 -3.286 1.00 0.00 C ATOM 706 O TYR B 26 -7.763 -6.950 -3.225 1.00 0.00 O ATOM 707 CB TYR B 26 -4.578 -6.261 -4.202 1.00 0.00 C ATOM 708 CG TYR B 26 -4.901 -5.002 -4.969 1.00 0.00 C ATOM 709 CD1 TYR B 26 -4.379 -3.772 -4.549 1.00 0.00 C ATOM 710 CD2 TYR B 26 -5.723 -5.065 -6.101 1.00 0.00 C ATOM 711 CE1 TYR B 26 -4.681 -2.603 -5.262 1.00 0.00 C ATOM 712 CE2 TYR B 26 -6.024 -3.898 -6.815 1.00 0.00 C ATOM 713 CZ TYR B 26 -5.503 -2.666 -6.396 1.00 0.00 C ATOM 714 OH TYR B 26 -5.800 -1.516 -7.098 1.00 0.00 O ATOM 0 H TYR B 26 -4.602 -8.343 -2.817 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.102 -5.673 -2.199 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.526 -6.257 -3.918 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.732 -7.129 -4.843 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.744 -3.724 -3.677 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.125 -6.014 -6.424 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.280 -1.654 -4.938 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.657 -3.947 -7.688 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.380 -1.736 -7.856 1.00 0.00 H new ATOM 724 N THR B 27 -7.192 -4.876 -3.633 1.00 0.00 N ATOM 725 CA THR B 27 -8.587 -4.500 -3.967 1.00 0.00 C ATOM 726 C THR B 27 -8.919 -4.969 -5.385 1.00 0.00 C ATOM 727 O THR B 27 -8.194 -5.742 -5.979 1.00 0.00 O ATOM 728 CB THR B 27 -8.712 -2.981 -3.885 1.00 0.00 C ATOM 729 OG1 THR B 27 -7.538 -2.383 -4.418 1.00 0.00 O ATOM 730 CG2 THR B 27 -8.885 -2.558 -2.426 1.00 0.00 C ATOM 0 H THR B 27 -6.513 -4.118 -3.701 1.00 0.00 H new ATOM 0 HA THR B 27 -9.279 -4.969 -3.268 1.00 0.00 H new ATOM 0 HB THR B 27 -9.580 -2.656 -4.459 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.222 -2.908 -5.183 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.974 -1.473 -2.370 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.785 -3.018 -2.018 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.019 -2.881 -1.848 1.00 0.00 H new