USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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: B 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 12 SER OG : rot 81:sc= 0.775 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: B 3 ASN : amide:sc= 0.881 X(o=1.7,f=1.4) USER MOD Single : A 5 GLN : amide:sc= -0.0919 X(o=-0.092,f=-0.092) 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 15 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.16) USER MOD Single : A 18 ASN : amide:sc= 0.765 K(o=0.77,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.209 K(o=-0.21,f=-1.6) USER MOD Single : B 1 PHE N :NH3+ -164:sc= 0.0159 (180deg=-0.109) USER MOD Single : B 4 GLN : amide:sc= 0.808 K(o=0.81,f=-0.046) USER MOD Single : B 5 HIS : no HD1:sc= -0.0481 K(o=-0.048,f=-2.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -0.978 K(o=-0.98,f=-3.5!) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 52:sc= 0.00579 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.491 2.008 0.278 1.00 0.00 N ATOM 11 CA ILE A 2 -6.098 2.185 -0.201 1.00 0.00 C ATOM 12 C ILE A 2 -5.861 1.690 -1.637 1.00 0.00 C ATOM 13 O ILE A 2 -5.291 2.424 -2.439 1.00 0.00 O ATOM 14 CB ILE A 2 -5.109 1.588 0.838 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.612 1.682 0.468 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.386 0.115 1.190 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.146 3.070 0.036 1.00 0.00 C ATOM 0 HA ILE A 2 -5.906 3.255 -0.276 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.301 2.233 1.695 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.019 1.366 1.326 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.406 0.978 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.654 -0.228 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.388 0.023 1.610 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.313 -0.494 0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.083 3.039 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.707 3.385 -0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.314 3.779 0.847 1.00 0.00 H new ATOM 29 N VAL A 3 -6.371 0.514 -2.008 1.00 0.00 N ATOM 30 CA VAL A 3 -6.206 -0.051 -3.366 1.00 0.00 C ATOM 31 C VAL A 3 -6.863 0.807 -4.467 1.00 0.00 C ATOM 32 O VAL A 3 -6.370 0.841 -5.592 1.00 0.00 O ATOM 33 CB VAL A 3 -6.697 -1.517 -3.413 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.225 -1.655 -3.300 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.194 -2.264 -4.657 1.00 0.00 C ATOM 0 H VAL A 3 -6.912 -0.081 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.138 -0.039 -3.583 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.261 -1.982 -2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.499 -2.709 -3.340 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.560 -1.229 -2.354 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.700 -1.125 -4.125 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.567 -3.288 -4.642 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.554 -1.760 -5.554 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.104 -2.274 -4.659 1.00 0.00 H new ATOM 45 N GLU A 4 -7.929 1.549 -4.140 1.00 0.00 N ATOM 46 CA GLU A 4 -8.614 2.457 -5.073 1.00 0.00 C ATOM 47 C GLU A 4 -7.816 3.760 -5.294 1.00 0.00 C ATOM 48 O GLU A 4 -7.963 4.415 -6.327 1.00 0.00 O ATOM 49 CB GLU A 4 -10.023 2.755 -4.524 1.00 0.00 C ATOM 50 CG GLU A 4 -11.012 3.311 -5.559 1.00 0.00 C ATOM 51 CD GLU A 4 -11.385 2.271 -6.629 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.151 1.327 -6.317 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.939 2.398 -7.793 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.346 1.536 -3.209 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.693 1.974 -6.047 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.436 1.838 -4.104 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.935 3.469 -3.705 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.916 3.646 -5.051 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.575 4.185 -6.042 1.00 0.00 H new ATOM 60 N GLN A 5 -6.945 4.124 -4.345 1.00 0.00 N ATOM 61 CA GLN A 5 -6.016 5.248 -4.462 1.00 0.00 C ATOM 62 C GLN A 5 -4.722 4.777 -5.132 1.00 0.00 C ATOM 63 O GLN A 5 -4.429 5.190 -6.248 1.00 0.00 O ATOM 64 CB GLN A 5 -5.744 5.859 -3.071 1.00 0.00 C ATOM 65 CG GLN A 5 -7.001 6.400 -2.364 1.00 0.00 C ATOM 66 CD GLN A 5 -7.717 7.498 -3.156 1.00 0.00 C ATOM 67 OE1 GLN A 5 -8.799 7.310 -3.697 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.141 8.679 -3.275 1.00 0.00 N ATOM 0 H GLN A 5 -6.867 3.632 -3.455 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.458 6.026 -5.084 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.282 5.102 -2.438 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.023 6.669 -3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.694 5.577 -2.190 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.719 6.792 -1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.239 8.854 -2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.597 9.417 -3.811 1.00 0.00 H new ATOM 77 N CYS A 6 -3.943 3.908 -4.486 1.00 0.00 N ATOM 78 CA CYS A 6 -2.544 3.658 -4.855 1.00 0.00 C ATOM 79 C CYS A 6 -2.342 3.030 -6.246 1.00 0.00 C ATOM 80 O CYS A 6 -1.354 3.322 -6.917 1.00 0.00 O ATOM 81 CB CYS A 6 -1.891 2.828 -3.746 1.00 0.00 C ATOM 82 SG CYS A 6 -0.654 3.742 -2.794 1.00 0.00 S ATOM 0 H CYS A 6 -4.263 3.355 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.053 4.627 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.665 2.468 -3.069 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.421 1.950 -4.189 1.00 0.00 H new ATOM 87 N CYS A 7 -3.302 2.239 -6.743 1.00 0.00 N ATOM 88 CA CYS A 7 -3.253 1.695 -8.110 1.00 0.00 C ATOM 89 C CYS A 7 -3.439 2.757 -9.220 1.00 0.00 C ATOM 90 O CYS A 7 -3.140 2.471 -10.384 1.00 0.00 O ATOM 91 CB CYS A 7 -4.307 0.590 -8.252 1.00 0.00 C ATOM 92 SG CYS A 7 -4.020 -0.910 -7.279 1.00 0.00 S ATOM 0 H CYS A 7 -4.129 1.959 -6.215 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.249 1.295 -8.252 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.276 1.002 -7.971 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.372 0.310 -9.303 1.00 0.00 H new ATOM 97 N THR A 8 -3.929 3.958 -8.875 1.00 0.00 N ATOM 98 CA THR A 8 -4.340 5.033 -9.809 1.00 0.00 C ATOM 99 C THR A 8 -3.621 6.360 -9.537 1.00 0.00 C ATOM 100 O THR A 8 -3.413 7.151 -10.456 1.00 0.00 O ATOM 101 CB THR A 8 -5.862 5.221 -9.686 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.488 3.974 -9.930 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.440 6.221 -10.690 1.00 0.00 C ATOM 0 H THR A 8 -4.057 4.224 -7.899 1.00 0.00 H new ATOM 0 HA THR A 8 -4.063 4.734 -10.820 1.00 0.00 H new ATOM 0 HB THR A 8 -6.049 5.606 -8.684 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.460 4.075 -9.854 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.517 6.302 -10.544 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.979 7.197 -10.538 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.236 5.877 -11.704 1.00 0.00 H new ATOM 111 N SER A 9 -3.227 6.593 -8.291 1.00 0.00 N ATOM 112 CA SER A 9 -2.602 7.807 -7.753 1.00 0.00 C ATOM 113 C SER A 9 -1.288 7.477 -7.010 1.00 0.00 C ATOM 114 O SER A 9 -1.098 6.358 -6.532 1.00 0.00 O ATOM 115 CB SER A 9 -3.590 8.473 -6.778 1.00 0.00 C ATOM 116 OG SER A 9 -4.689 9.056 -7.472 1.00 0.00 O ATOM 0 H SER A 9 -3.343 5.883 -7.568 1.00 0.00 H new ATOM 0 HA SER A 9 -2.362 8.478 -8.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.957 7.733 -6.067 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.073 9.240 -6.201 1.00 0.00 H new ATOM 0 HG SER A 9 -5.300 9.470 -6.828 1.00 0.00 H new ATOM 122 N ILE A 10 -0.369 8.448 -6.892 1.00 0.00 N ATOM 123 CA ILE A 10 0.969 8.245 -6.294 1.00 0.00 C ATOM 124 C ILE A 10 0.877 7.775 -4.829 1.00 0.00 C ATOM 125 O ILE A 10 0.126 8.344 -4.030 1.00 0.00 O ATOM 126 CB ILE A 10 1.822 9.536 -6.414 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.049 9.990 -7.877 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.180 9.401 -5.694 1.00 0.00 C ATOM 129 CD1 ILE A 10 2.934 9.065 -8.723 1.00 0.00 C ATOM 0 H ILE A 10 -0.530 9.404 -7.210 1.00 0.00 H new ATOM 0 HA ILE A 10 1.464 7.452 -6.854 1.00 0.00 H new ATOM 0 HB ILE A 10 1.233 10.309 -5.919 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.079 10.083 -8.365 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.497 10.984 -7.866 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.744 10.327 -5.804 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.012 9.201 -4.636 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.745 8.579 -6.133 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.029 9.473 -9.729 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.921 8.989 -8.267 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.481 8.075 -8.774 1.00 0.00 H new ATOM 141 N CYS A 11 1.679 6.764 -4.478 1.00 0.00 N ATOM 142 CA CYS A 11 1.838 6.242 -3.114 1.00 0.00 C ATOM 143 C CYS A 11 2.845 7.084 -2.293 1.00 0.00 C ATOM 144 O CYS A 11 2.567 8.246 -2.003 1.00 0.00 O ATOM 145 CB CYS A 11 2.190 4.746 -3.209 1.00 0.00 C ATOM 146 SG CYS A 11 0.951 3.724 -4.044 1.00 0.00 S ATOM 0 H CYS A 11 2.256 6.269 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 11 0.905 6.330 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.139 4.644 -3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.341 4.358 -2.201 1.00 0.00 H new ATOM 151 N SER A 12 3.998 6.510 -1.921 1.00 0.00 N ATOM 152 CA SER A 12 5.119 7.091 -1.140 1.00 0.00 C ATOM 153 C SER A 12 4.954 6.889 0.374 1.00 0.00 C ATOM 154 O SER A 12 3.839 6.881 0.899 1.00 0.00 O ATOM 155 CB SER A 12 5.396 8.579 -1.411 1.00 0.00 C ATOM 156 OG SER A 12 5.466 8.852 -2.803 1.00 0.00 O ATOM 0 H SER A 12 4.195 5.543 -2.177 1.00 0.00 H new ATOM 0 HA SER A 12 5.981 6.529 -1.498 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.610 9.184 -0.960 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.333 8.868 -0.935 1.00 0.00 H new ATOM 0 HG SER A 12 4.560 8.941 -3.165 1.00 0.00 H new ATOM 162 N LEU A 13 6.074 6.749 1.094 1.00 0.00 N ATOM 163 CA LEU A 13 6.122 6.338 2.503 1.00 0.00 C ATOM 164 C LEU A 13 5.232 7.156 3.448 1.00 0.00 C ATOM 165 O LEU A 13 4.495 6.592 4.251 1.00 0.00 O ATOM 166 CB LEU A 13 7.599 6.293 2.946 1.00 0.00 C ATOM 167 CG LEU A 13 8.389 7.626 2.904 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.462 8.307 4.282 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.824 7.381 2.413 1.00 0.00 C ATOM 0 H LEU A 13 6.999 6.924 0.701 1.00 0.00 H new ATOM 0 HA LEU A 13 5.684 5.342 2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.635 5.910 3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.119 5.571 2.316 1.00 0.00 H new ATOM 0 HG LEU A 13 7.853 8.282 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.025 9.236 4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.454 8.524 4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.959 7.643 4.990 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.367 8.326 2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.327 6.691 3.090 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.798 6.952 1.411 1.00 0.00 H new ATOM 181 N TYR A 14 5.241 8.480 3.321 1.00 0.00 N ATOM 182 CA TYR A 14 4.497 9.390 4.203 1.00 0.00 C ATOM 183 C TYR A 14 2.974 9.344 3.987 1.00 0.00 C ATOM 184 O TYR A 14 2.211 9.689 4.889 1.00 0.00 O ATOM 185 CB TYR A 14 5.033 10.813 3.988 1.00 0.00 C ATOM 186 CG TYR A 14 5.180 11.217 2.532 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.056 11.647 1.803 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.425 11.085 1.887 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.162 11.911 0.426 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.546 11.370 0.514 1.00 0.00 C ATOM 191 CZ TYR A 14 5.413 11.789 -0.222 1.00 0.00 C ATOM 192 OH TYR A 14 5.517 12.062 -1.553 1.00 0.00 O ATOM 0 H TYR A 14 5.770 8.963 2.595 1.00 0.00 H new ATOM 0 HA TYR A 14 4.654 9.066 5.232 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.364 11.518 4.482 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.004 10.900 4.476 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.107 11.775 2.303 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.290 10.764 2.448 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.289 12.207 -0.136 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.503 11.269 0.023 1.00 0.00 H new ATOM 0 HH TYR A 14 6.444 11.930 -1.842 1.00 0.00 H new ATOM 202 N GLN A 15 2.530 8.898 2.810 1.00 0.00 N ATOM 203 CA GLN A 15 1.126 8.612 2.513 1.00 0.00 C ATOM 204 C GLN A 15 0.788 7.184 2.953 1.00 0.00 C ATOM 205 O GLN A 15 -0.185 6.998 3.678 1.00 0.00 O ATOM 206 CB GLN A 15 0.883 8.811 1.006 1.00 0.00 C ATOM 207 CG GLN A 15 0.686 10.277 0.591 1.00 0.00 C ATOM 208 CD GLN A 15 -0.595 10.887 1.162 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.589 11.572 2.177 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.742 10.646 0.559 1.00 0.00 N ATOM 0 H GLN A 15 3.151 8.722 2.020 1.00 0.00 H new ATOM 0 HA GLN A 15 0.475 9.293 3.061 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.728 8.399 0.455 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.002 8.240 0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.542 10.863 0.925 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.660 10.342 -0.497 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.764 10.077 -0.287 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.608 11.028 0.939 1.00 0.00 H new ATOM 219 N LEU A 16 1.612 6.192 2.594 1.00 0.00 N ATOM 220 CA LEU A 16 1.427 4.777 2.930 1.00 0.00 C ATOM 221 C LEU A 16 1.363 4.512 4.443 1.00 0.00 C ATOM 222 O LEU A 16 0.656 3.603 4.879 1.00 0.00 O ATOM 223 CB LEU A 16 2.581 3.984 2.296 1.00 0.00 C ATOM 224 CG LEU A 16 2.497 3.807 0.768 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.805 3.178 0.274 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.338 2.898 0.355 1.00 0.00 C ATOM 0 H LEU A 16 2.454 6.359 2.043 1.00 0.00 H new ATOM 0 HA LEU A 16 0.463 4.457 2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.519 4.485 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.619 2.997 2.758 1.00 0.00 H new ATOM 0 HG LEU A 16 2.331 4.790 0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.760 3.047 -0.807 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.641 3.831 0.526 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.946 2.208 0.752 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.319 2.803 -0.731 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.470 1.913 0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.397 3.329 0.698 1.00 0.00 H new ATOM 238 N GLU A 17 2.061 5.313 5.251 1.00 0.00 N ATOM 239 CA GLU A 17 2.066 5.192 6.711 1.00 0.00 C ATOM 240 C GLU A 17 0.669 5.383 7.332 1.00 0.00 C ATOM 241 O GLU A 17 0.364 4.799 8.372 1.00 0.00 O ATOM 242 CB GLU A 17 3.061 6.208 7.288 1.00 0.00 C ATOM 243 CG GLU A 17 3.386 5.919 8.754 1.00 0.00 C ATOM 244 CD GLU A 17 4.489 6.853 9.275 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.177 8.005 9.663 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.671 6.440 9.316 1.00 0.00 O ATOM 0 H GLU A 17 2.646 6.074 4.906 1.00 0.00 H new ATOM 0 HA GLU A 17 2.372 4.177 6.965 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.980 6.189 6.702 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.647 7.212 7.199 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.487 6.041 9.359 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.704 4.882 8.861 1.00 0.00 H new ATOM 253 N ASN A 18 -0.212 6.143 6.676 1.00 0.00 N ATOM 254 CA ASN A 18 -1.597 6.355 7.122 1.00 0.00 C ATOM 255 C ASN A 18 -2.447 5.066 7.140 1.00 0.00 C ATOM 256 O ASN A 18 -3.494 5.033 7.790 1.00 0.00 O ATOM 257 CB ASN A 18 -2.268 7.417 6.241 1.00 0.00 C ATOM 258 CG ASN A 18 -1.636 8.792 6.414 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.938 9.532 7.344 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.731 9.156 5.529 1.00 0.00 N ATOM 0 H ASN A 18 0.016 6.634 5.812 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.542 6.697 8.155 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.198 7.116 5.196 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.328 7.473 6.487 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.272 10.063 5.612 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.489 8.531 4.760 1.00 0.00 H new ATOM 267 N TYR A 19 -2.002 4.004 6.458 1.00 0.00 N ATOM 268 CA TYR A 19 -2.664 2.693 6.407 1.00 0.00 C ATOM 269 C TYR A 19 -1.891 1.621 7.212 1.00 0.00 C ATOM 270 O TYR A 19 -2.201 0.430 7.139 1.00 0.00 O ATOM 271 CB TYR A 19 -2.882 2.300 4.934 1.00 0.00 C ATOM 272 CG TYR A 19 -3.313 3.457 4.047 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.643 3.920 4.037 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.338 4.142 3.301 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.989 5.070 3.298 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.662 5.304 2.581 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.994 5.775 2.578 1.00 0.00 C ATOM 278 OH TYR A 19 -4.317 6.895 1.872 1.00 0.00 O ATOM 0 H TYR A 19 -1.143 4.033 5.908 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.638 2.760 6.891 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.958 1.877 4.540 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.638 1.516 4.885 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.401 3.392 4.597 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.325 3.769 3.281 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.013 5.413 3.281 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.897 5.834 2.033 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.513 7.252 1.440 1.00 0.00 H new ATOM 288 N CYS A 20 -0.881 2.035 7.991 1.00 0.00 N ATOM 289 CA CYS A 20 -0.158 1.175 8.936 1.00 0.00 C ATOM 290 C CYS A 20 -1.023 0.839 10.168 1.00 0.00 C ATOM 291 O CYS A 20 -1.788 1.677 10.652 1.00 0.00 O ATOM 292 CB CYS A 20 1.161 1.852 9.333 1.00 0.00 C ATOM 293 SG CYS A 20 2.250 0.936 10.465 1.00 0.00 S ATOM 0 H CYS A 20 -0.538 2.996 7.981 1.00 0.00 H new ATOM 0 HA CYS A 20 0.069 0.226 8.451 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.721 2.064 8.422 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.924 2.812 9.793 1.00 0.00 H new ATOM 298 N ASN A 21 -0.889 -0.379 10.703 1.00 0.00 N ATOM 299 CA ASN A 21 -1.605 -0.833 11.905 1.00 0.00 C ATOM 300 C ASN A 21 -1.129 -0.092 13.168 1.00 0.00 C ATOM 301 O ASN A 21 0.001 -0.289 13.639 1.00 0.00 O ATOM 302 CB ASN A 21 -1.458 -2.359 12.051 1.00 0.00 C ATOM 303 CG ASN A 21 -2.258 -3.166 11.067 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.120 -2.691 10.340 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.967 -4.444 11.033 1.00 0.00 N ATOM 0 H ASN A 21 -0.272 -1.089 10.309 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.662 -0.595 11.789 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.405 -2.620 11.943 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.756 -2.644 13.060 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.463 -5.063 10.392 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.245 -4.819 11.648 1.00 0.00 H new ATOM 313 N PHE B 1 11.266 1.808 -3.316 1.00 0.00 N ATOM 314 CA PHE B 1 10.296 1.343 -4.310 1.00 0.00 C ATOM 315 C PHE B 1 9.790 2.453 -5.256 1.00 0.00 C ATOM 316 O PHE B 1 8.993 2.177 -6.153 1.00 0.00 O ATOM 317 CB PHE B 1 9.171 0.567 -3.602 1.00 0.00 C ATOM 318 CG PHE B 1 8.510 1.275 -2.434 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.822 2.483 -2.638 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.567 0.714 -1.145 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.168 3.117 -1.570 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.919 1.350 -0.071 1.00 0.00 C ATOM 323 CZ PHE B 1 7.212 2.545 -0.287 1.00 0.00 C ATOM 0 H1 PHE B 1 11.759 0.991 -2.903 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.958 2.435 -3.773 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.770 2.329 -2.564 1.00 0.00 H new ATOM 0 HA PHE B 1 10.806 0.658 -4.987 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.403 0.327 -4.338 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.578 -0.379 -3.245 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.796 2.926 -3.622 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.109 -0.206 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.633 4.041 -1.734 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.965 0.920 0.919 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.701 3.025 0.535 1.00 0.00 H new ATOM 333 N VAL B 2 10.266 3.689 -5.060 1.00 0.00 N ATOM 334 CA VAL B 2 10.063 4.895 -5.900 1.00 0.00 C ATOM 335 C VAL B 2 8.678 5.526 -5.666 1.00 0.00 C ATOM 336 O VAL B 2 7.696 4.840 -5.385 1.00 0.00 O ATOM 337 CB VAL B 2 10.327 4.645 -7.416 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.270 5.932 -8.259 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.713 4.007 -7.644 1.00 0.00 C ATOM 0 H VAL B 2 10.849 3.897 -4.250 1.00 0.00 H new ATOM 0 HA VAL B 2 10.818 5.612 -5.576 1.00 0.00 H new ATOM 0 HB VAL B 2 9.530 3.974 -7.735 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.462 5.691 -9.305 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.283 6.384 -8.166 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.025 6.633 -7.904 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.868 3.845 -8.711 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.487 4.672 -7.262 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.765 3.052 -7.121 1.00 0.00 H new ATOM 349 N ASN B 3 8.595 6.853 -5.798 1.00 0.00 N ATOM 350 CA ASN B 3 7.347 7.622 -5.745 1.00 0.00 C ATOM 351 C ASN B 3 6.490 7.342 -7.003 1.00 0.00 C ATOM 352 O ASN B 3 6.675 7.979 -8.043 1.00 0.00 O ATOM 353 CB ASN B 3 7.687 9.121 -5.598 1.00 0.00 C ATOM 354 CG ASN B 3 8.695 9.400 -4.486 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.878 9.607 -4.734 1.00 0.00 O ATOM 356 ND2 ASN B 3 8.274 9.389 -3.236 1.00 0.00 N ATOM 0 H ASN B 3 9.416 7.439 -5.949 1.00 0.00 H new ATOM 0 HA ASN B 3 6.755 7.318 -4.882 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.085 9.491 -6.543 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.771 9.677 -5.398 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.933 9.553 -2.475 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.290 9.217 -3.031 1.00 0.00 H new ATOM 363 N GLN B 4 5.576 6.366 -6.936 1.00 0.00 N ATOM 364 CA GLN B 4 4.805 5.879 -8.090 1.00 0.00 C ATOM 365 C GLN B 4 3.470 5.225 -7.682 1.00 0.00 C ATOM 366 O GLN B 4 3.131 5.147 -6.502 1.00 0.00 O ATOM 367 CB GLN B 4 5.681 4.957 -8.971 1.00 0.00 C ATOM 368 CG GLN B 4 5.997 3.586 -8.348 1.00 0.00 C ATOM 369 CD GLN B 4 6.804 2.686 -9.293 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.485 2.518 -10.465 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.873 2.067 -8.836 1.00 0.00 N ATOM 0 H GLN B 4 5.347 5.884 -6.066 1.00 0.00 H new ATOM 0 HA GLN B 4 4.524 6.743 -8.692 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.176 4.800 -9.924 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.619 5.468 -9.188 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.555 3.730 -7.423 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.065 3.087 -8.083 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.158 2.191 -7.865 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.416 1.463 -9.454 1.00 0.00 H new ATOM 380 N HIS B 5 2.703 4.762 -8.672 1.00 0.00 N ATOM 381 CA HIS B 5 1.340 4.227 -8.536 1.00 0.00 C ATOM 382 C HIS B 5 1.316 2.705 -8.220 1.00 0.00 C ATOM 383 O HIS B 5 0.800 1.902 -9.007 1.00 0.00 O ATOM 384 CB HIS B 5 0.555 4.558 -9.823 1.00 0.00 C ATOM 385 CG HIS B 5 0.670 5.979 -10.314 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.159 7.043 -9.957 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.560 6.411 -11.252 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.251 8.088 -10.693 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.285 7.741 -11.479 1.00 0.00 N ATOM 0 H HIS B 5 3.029 4.748 -9.639 1.00 0.00 H new ATOM 0 HA HIS B 5 0.863 4.702 -7.679 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.895 3.891 -10.615 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.498 4.337 -9.651 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.332 5.823 -11.726 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.190 9.073 -10.658 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.778 8.354 -12.128 1.00 0.00 H new ATOM 397 N LEU B 6 1.948 2.278 -7.116 1.00 0.00 N ATOM 398 CA LEU B 6 2.077 0.853 -6.754 1.00 0.00 C ATOM 399 C LEU B 6 0.707 0.180 -6.558 1.00 0.00 C ATOM 400 O LEU B 6 -0.185 0.736 -5.923 1.00 0.00 O ATOM 401 CB LEU B 6 2.946 0.673 -5.493 1.00 0.00 C ATOM 402 CG LEU B 6 4.389 1.203 -5.595 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.110 0.960 -4.272 1.00 0.00 C ATOM 404 CD2 LEU B 6 5.216 0.543 -6.709 1.00 0.00 C ATOM 0 H LEU B 6 2.386 2.910 -6.446 1.00 0.00 H new ATOM 0 HA LEU B 6 2.572 0.361 -7.591 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.453 1.173 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.985 -0.389 -5.249 1.00 0.00 H new ATOM 0 HG LEU B 6 4.305 2.264 -5.832 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.132 1.334 -4.340 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.586 1.481 -3.471 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.128 -0.109 -4.059 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.220 0.968 -6.718 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.278 -0.530 -6.529 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.738 0.722 -7.672 1.00 0.00 H new ATOM 416 N CYS B 7 0.547 -1.040 -7.074 1.00 0.00 N ATOM 417 CA CYS B 7 -0.728 -1.773 -7.084 1.00 0.00 C ATOM 418 C CYS B 7 -0.541 -3.247 -6.688 1.00 0.00 C ATOM 419 O CYS B 7 0.524 -3.820 -6.930 1.00 0.00 O ATOM 420 CB CYS B 7 -1.336 -1.661 -8.486 1.00 0.00 C ATOM 421 SG CYS B 7 -3.075 -2.159 -8.584 1.00 0.00 S ATOM 0 H CYS B 7 1.312 -1.559 -7.505 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.399 -1.334 -6.346 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.245 -0.630 -8.828 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.754 -2.277 -9.172 1.00 0.00 H new ATOM 426 N GLY B 8 -1.563 -3.873 -6.090 1.00 0.00 N ATOM 427 CA GLY B 8 -1.584 -5.318 -5.813 1.00 0.00 C ATOM 428 C GLY B 8 -0.467 -5.761 -4.868 1.00 0.00 C ATOM 429 O GLY B 8 -0.309 -5.220 -3.772 1.00 0.00 O ATOM 0 H GLY B 8 -2.406 -3.388 -5.782 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.547 -5.585 -5.379 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.496 -5.864 -6.752 1.00 0.00 H new ATOM 433 N SER B 9 0.324 -6.744 -5.295 1.00 0.00 N ATOM 434 CA SER B 9 1.492 -7.244 -4.558 1.00 0.00 C ATOM 435 C SER B 9 2.480 -6.122 -4.204 1.00 0.00 C ATOM 436 O SER B 9 2.816 -5.958 -3.034 1.00 0.00 O ATOM 437 CB SER B 9 2.181 -8.354 -5.370 1.00 0.00 C ATOM 438 OG SER B 9 2.431 -7.954 -6.715 1.00 0.00 O ATOM 0 H SER B 9 0.171 -7.227 -6.180 1.00 0.00 H new ATOM 0 HA SER B 9 1.142 -7.657 -3.612 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.122 -8.623 -4.891 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.556 -9.247 -5.367 1.00 0.00 H new ATOM 0 HG SER B 9 2.871 -8.685 -7.197 1.00 0.00 H new ATOM 444 N HIS B 10 2.874 -5.273 -5.158 1.00 0.00 N ATOM 445 CA HIS B 10 3.756 -4.121 -4.916 1.00 0.00 C ATOM 446 C HIS B 10 3.207 -3.153 -3.852 1.00 0.00 C ATOM 447 O HIS B 10 3.976 -2.614 -3.057 1.00 0.00 O ATOM 448 CB HIS B 10 4.000 -3.369 -6.233 1.00 0.00 C ATOM 449 CG HIS B 10 5.070 -3.967 -7.105 1.00 0.00 C ATOM 450 ND1 HIS B 10 6.163 -3.279 -7.637 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.133 -5.267 -7.501 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.855 -4.189 -8.341 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.262 -5.394 -8.278 1.00 0.00 N ATOM 0 H HIS B 10 2.587 -5.365 -6.133 1.00 0.00 H new ATOM 0 HA HIS B 10 4.695 -4.515 -4.527 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.067 -3.336 -6.796 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.270 -2.338 -6.003 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.431 -6.050 -7.253 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.765 -3.981 -8.884 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.590 -6.250 -8.726 1.00 0.00 H new ATOM 461 N LEU B 11 1.882 -2.961 -3.797 1.00 0.00 N ATOM 462 CA LEU B 11 1.225 -2.148 -2.770 1.00 0.00 C ATOM 463 C LEU B 11 1.305 -2.818 -1.390 1.00 0.00 C ATOM 464 O LEU B 11 1.673 -2.155 -0.425 1.00 0.00 O ATOM 465 CB LEU B 11 -0.214 -1.848 -3.225 1.00 0.00 C ATOM 466 CG LEU B 11 -1.057 -0.992 -2.260 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.356 0.320 -1.884 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.411 -0.713 -2.929 1.00 0.00 C ATOM 0 H LEU B 11 1.233 -3.369 -4.470 1.00 0.00 H new ATOM 0 HA LEU B 11 1.744 -1.197 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.172 -1.341 -4.189 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.729 -2.795 -3.385 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.196 -1.541 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.989 0.888 -1.203 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.594 0.099 -1.397 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.174 0.906 -2.785 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.027 -0.107 -2.264 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.251 -0.177 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.917 -1.656 -3.134 1.00 0.00 H new ATOM 480 N VAL B 12 1.045 -4.125 -1.297 1.00 0.00 N ATOM 481 CA VAL B 12 1.191 -4.892 -0.040 1.00 0.00 C ATOM 482 C VAL B 12 2.645 -4.901 0.453 1.00 0.00 C ATOM 483 O VAL B 12 2.890 -4.702 1.642 1.00 0.00 O ATOM 484 CB VAL B 12 0.685 -6.351 -0.205 1.00 0.00 C ATOM 485 CG1 VAL B 12 0.943 -7.242 1.025 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.819 -6.394 -0.510 1.00 0.00 C ATOM 0 H VAL B 12 0.727 -4.688 -2.086 1.00 0.00 H new ATOM 0 HA VAL B 12 0.576 -4.390 0.707 1.00 0.00 H new ATOM 0 HB VAL B 12 1.261 -6.746 -1.042 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.562 -8.245 0.834 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.014 -7.292 1.220 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.436 -6.820 1.893 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.139 -7.430 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.370 -5.929 0.308 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.018 -5.853 -1.435 1.00 0.00 H new ATOM 496 N GLU B 13 3.600 -5.092 -0.459 1.00 0.00 N ATOM 497 CA GLU B 13 5.041 -5.059 -0.190 1.00 0.00 C ATOM 498 C GLU B 13 5.474 -3.683 0.330 1.00 0.00 C ATOM 499 O GLU B 13 6.156 -3.595 1.350 1.00 0.00 O ATOM 500 CB GLU B 13 5.821 -5.386 -1.475 1.00 0.00 C ATOM 501 CG GLU B 13 5.703 -6.845 -1.930 1.00 0.00 C ATOM 502 CD GLU B 13 6.626 -7.775 -1.129 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.826 -7.885 -1.475 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 6.155 -8.419 -0.162 1.00 0.00 O ATOM 0 H GLU B 13 3.386 -5.280 -1.438 1.00 0.00 H new ATOM 0 HA GLU B 13 5.259 -5.804 0.575 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.466 -4.738 -2.276 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.874 -5.151 -1.317 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.671 -7.177 -1.820 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.949 -6.915 -2.990 1.00 0.00 H new ATOM 511 N ALA B 14 5.047 -2.603 -0.334 1.00 0.00 N ATOM 512 CA ALA B 14 5.343 -1.232 0.076 1.00 0.00 C ATOM 513 C ALA B 14 4.768 -0.904 1.458 1.00 0.00 C ATOM 514 O ALA B 14 5.498 -0.433 2.333 1.00 0.00 O ATOM 515 CB ALA B 14 4.797 -0.286 -0.994 1.00 0.00 C ATOM 0 H ALA B 14 4.480 -2.661 -1.180 1.00 0.00 H new ATOM 0 HA ALA B 14 6.422 -1.110 0.167 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.006 0.745 -0.709 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.275 -0.503 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.720 -0.425 -1.087 1.00 0.00 H new ATOM 521 N LEU B 15 3.482 -1.200 1.679 1.00 0.00 N ATOM 522 CA LEU B 15 2.819 -0.999 2.969 1.00 0.00 C ATOM 523 C LEU B 15 3.541 -1.744 4.095 1.00 0.00 C ATOM 524 O LEU B 15 3.771 -1.167 5.155 1.00 0.00 O ATOM 525 CB LEU B 15 1.349 -1.440 2.869 1.00 0.00 C ATOM 526 CG LEU B 15 0.429 -0.445 2.158 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.897 -1.118 1.802 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.158 0.792 3.024 1.00 0.00 C ATOM 0 H LEU B 15 2.870 -1.588 0.962 1.00 0.00 H new ATOM 0 HA LEU B 15 2.856 0.062 3.214 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.305 -2.394 2.343 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.967 -1.613 3.875 1.00 0.00 H new ATOM 0 HG LEU B 15 0.935 -0.121 1.249 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.544 -0.402 1.296 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.709 -1.966 1.143 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.384 -1.467 2.713 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.499 1.476 2.486 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.320 0.487 3.955 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.100 1.293 3.247 1.00 0.00 H new ATOM 540 N TYR B 16 3.973 -2.984 3.855 1.00 0.00 N ATOM 541 CA TYR B 16 4.776 -3.758 4.805 1.00 0.00 C ATOM 542 C TYR B 16 6.159 -3.127 5.063 1.00 0.00 C ATOM 543 O TYR B 16 6.581 -3.052 6.218 1.00 0.00 O ATOM 544 CB TYR B 16 4.890 -5.203 4.296 1.00 0.00 C ATOM 545 CG TYR B 16 5.947 -6.011 5.020 1.00 0.00 C ATOM 546 CD1 TYR B 16 5.716 -6.480 6.328 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.201 -6.215 4.411 1.00 0.00 C ATOM 548 CE1 TYR B 16 6.740 -7.148 7.028 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.231 -6.871 5.108 1.00 0.00 C ATOM 550 CZ TYR B 16 8.002 -7.342 6.422 1.00 0.00 C ATOM 551 OH TYR B 16 8.994 -7.976 7.109 1.00 0.00 O ATOM 0 H TYR B 16 3.774 -3.484 2.988 1.00 0.00 H new ATOM 0 HA TYR B 16 4.273 -3.754 5.772 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.925 -5.697 4.407 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.120 -5.189 3.231 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.754 -6.327 6.794 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.372 -5.866 3.403 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.560 -7.512 8.029 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.194 -7.015 4.641 1.00 0.00 H new ATOM 0 HH TYR B 16 9.797 -8.029 6.550 1.00 0.00 H new ATOM 561 N LEU B 17 6.845 -2.621 4.028 1.00 0.00 N ATOM 562 CA LEU B 17 8.151 -1.958 4.165 1.00 0.00 C ATOM 563 C LEU B 17 8.048 -0.635 4.942 1.00 0.00 C ATOM 564 O LEU B 17 8.896 -0.357 5.790 1.00 0.00 O ATOM 565 CB LEU B 17 8.778 -1.744 2.766 1.00 0.00 C ATOM 566 CG LEU B 17 9.980 -2.644 2.419 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.196 -2.337 3.307 1.00 0.00 C ATOM 568 CD2 LEU B 17 9.638 -4.138 2.486 1.00 0.00 C ATOM 0 H LEU B 17 6.508 -2.660 3.066 1.00 0.00 H new ATOM 0 HA LEU B 17 8.803 -2.608 4.748 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.004 -1.900 2.015 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.094 -0.704 2.687 1.00 0.00 H new ATOM 0 HG LEU B 17 10.238 -2.412 1.386 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.022 -2.992 3.031 1.00 0.00 H new ATOM 0 HD12 LEU B 17 11.495 -1.298 3.168 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.934 -2.503 4.352 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.521 -4.725 2.232 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.311 -4.392 3.494 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.839 -4.360 1.779 1.00 0.00 H new ATOM 580 N VAL B 18 7.002 0.152 4.684 1.00 0.00 N ATOM 581 CA VAL B 18 6.729 1.431 5.369 1.00 0.00 C ATOM 582 C VAL B 18 6.326 1.202 6.829 1.00 0.00 C ATOM 583 O VAL B 18 6.909 1.795 7.736 1.00 0.00 O ATOM 584 CB VAL B 18 5.615 2.213 4.642 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.147 3.466 5.399 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.118 2.646 3.263 1.00 0.00 C ATOM 0 H VAL B 18 6.302 -0.081 3.979 1.00 0.00 H new ATOM 0 HA VAL B 18 7.648 2.016 5.348 1.00 0.00 H new ATOM 0 HB VAL B 18 4.763 1.537 4.570 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.363 3.964 4.828 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.757 3.177 6.375 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.988 4.146 5.531 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.333 3.199 2.747 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.995 3.283 3.379 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.385 1.765 2.680 1.00 0.00 H new ATOM 596 N CYS B 19 5.330 0.340 7.052 1.00 0.00 N ATOM 597 CA CYS B 19 4.800 0.038 8.391 1.00 0.00 C ATOM 598 C CYS B 19 5.824 -0.695 9.281 1.00 0.00 C ATOM 599 O CYS B 19 5.854 -0.488 10.496 1.00 0.00 O ATOM 600 CB CYS B 19 3.494 -0.754 8.219 1.00 0.00 C ATOM 601 SG CYS B 19 2.441 -0.942 9.684 1.00 0.00 S ATOM 0 H CYS B 19 4.863 -0.174 6.305 1.00 0.00 H new ATOM 0 HA CYS B 19 4.593 0.969 8.918 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.905 -0.270 7.440 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.748 -1.750 7.855 1.00 0.00 H new ATOM 606 N GLY B 20 6.696 -1.519 8.681 1.00 0.00 N ATOM 607 CA GLY B 20 7.880 -2.135 9.307 1.00 0.00 C ATOM 608 C GLY B 20 7.586 -3.299 10.260 1.00 0.00 C ATOM 609 O GLY B 20 8.516 -3.871 10.829 1.00 0.00 O ATOM 0 H GLY B 20 6.592 -1.787 7.702 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.543 -2.491 8.519 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.422 -1.365 9.856 1.00 0.00 H new ATOM 613 N GLU B 21 6.310 -3.638 10.448 1.00 0.00 N ATOM 614 CA GLU B 21 5.772 -4.547 11.465 1.00 0.00 C ATOM 615 C GLU B 21 4.272 -4.766 11.177 1.00 0.00 C ATOM 616 O GLU B 21 3.685 -4.039 10.371 1.00 0.00 O ATOM 617 CB GLU B 21 5.996 -3.944 12.875 1.00 0.00 C ATOM 618 CG GLU B 21 6.102 -4.991 13.991 1.00 0.00 C ATOM 619 CD GLU B 21 6.284 -4.316 15.360 1.00 0.00 C ATOM 620 OE1 GLU B 21 5.289 -3.788 15.912 1.00 0.00 O ATOM 621 OE2 GLU B 21 7.419 -4.312 15.893 1.00 0.00 O1- ATOM 0 H GLU B 21 5.573 -3.259 9.853 1.00 0.00 H new ATOM 0 HA GLU B 21 6.283 -5.509 11.432 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.908 -3.347 12.863 1.00 0.00 H new ATOM 0 HB3 GLU B 21 5.174 -3.266 13.104 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.204 -5.609 14.002 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.944 -5.655 13.794 1.00 0.00 H new ATOM 628 N ARG B 22 3.642 -5.750 11.834 1.00 0.00 N ATOM 629 CA ARG B 22 2.180 -5.918 12.016 1.00 0.00 C ATOM 630 C ARG B 22 1.395 -6.349 10.760 1.00 0.00 C ATOM 631 O ARG B 22 0.319 -6.934 10.897 1.00 0.00 O ATOM 632 CB ARG B 22 1.559 -4.639 12.614 1.00 0.00 C ATOM 633 CG ARG B 22 2.185 -4.247 13.963 1.00 0.00 C ATOM 634 CD ARG B 22 2.041 -2.751 14.232 1.00 0.00 C ATOM 635 NE ARG B 22 2.947 -2.333 15.311 1.00 0.00 N ATOM 636 CZ ARG B 22 2.985 -1.159 15.919 1.00 0.00 C ATOM 637 NH1 ARG B 22 2.132 -0.192 15.646 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 3.915 -0.954 16.824 1.00 0.00 N ATOM 0 H ARG B 22 4.166 -6.501 12.283 1.00 0.00 H new ATOM 0 HA ARG B 22 2.086 -6.754 12.709 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.682 -3.817 11.909 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.487 -4.788 12.746 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.707 -4.810 14.765 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.241 -4.519 13.968 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.263 -2.189 13.325 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.011 -2.522 14.505 1.00 0.00 H new ATOM 0 HE ARG B 22 3.624 -3.028 15.627 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.408 -0.335 14.942 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.196 0.699 16.138 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.585 -1.691 17.043 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.967 -0.058 17.308 1.00 0.00 H new ATOM 652 N GLY B 23 1.908 -6.086 9.552 1.00 0.00 N ATOM 653 CA GLY B 23 1.368 -6.579 8.276 1.00 0.00 C ATOM 654 C GLY B 23 0.235 -5.747 7.666 1.00 0.00 C ATOM 655 O GLY B 23 -0.433 -6.249 6.763 1.00 0.00 O ATOM 0 H GLY B 23 2.738 -5.505 9.430 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.183 -6.632 7.554 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.007 -7.597 8.425 1.00 0.00 H new ATOM 659 N HIS B 24 0.013 -4.513 8.147 1.00 0.00 N ATOM 660 CA HIS B 24 -1.097 -3.609 7.771 1.00 0.00 C ATOM 661 C HIS B 24 -2.506 -4.276 7.722 1.00 0.00 C ATOM 662 O HIS B 24 -2.710 -5.361 8.280 1.00 0.00 O ATOM 663 CB HIS B 24 -0.702 -2.782 6.529 1.00 0.00 C ATOM 664 CG HIS B 24 -0.344 -3.580 5.306 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.220 -3.968 4.292 1.00 0.00 N ATOM 666 CD2 HIS B 24 0.925 -3.939 4.959 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.447 -4.567 3.367 1.00 0.00 C ATOM 668 NE2 HIS B 24 0.839 -4.586 3.753 1.00 0.00 N ATOM 0 H HIS B 24 0.630 -4.094 8.843 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.241 -2.903 8.589 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.529 -2.118 6.279 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.147 -2.150 6.790 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.825 -3.750 5.525 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.813 -4.978 2.438 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.614 -5.007 3.240 1.00 0.00 H new ATOM 676 N PHE B 25 -3.506 -3.604 7.134 1.00 0.00 N ATOM 677 CA PHE B 25 -4.893 -4.095 7.047 1.00 0.00 C ATOM 678 C PHE B 25 -5.365 -4.415 5.617 1.00 0.00 C ATOM 679 O PHE B 25 -6.415 -5.035 5.446 1.00 0.00 O ATOM 680 CB PHE B 25 -5.834 -3.113 7.768 1.00 0.00 C ATOM 681 CG PHE B 25 -5.785 -1.652 7.346 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.235 -1.251 6.071 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.358 -0.676 8.269 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.259 0.114 5.726 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.404 0.688 7.932 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.863 1.082 6.664 1.00 0.00 C ATOM 0 H PHE B 25 -3.374 -2.691 6.699 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.922 -5.059 7.554 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.856 -3.467 7.634 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.617 -3.162 8.835 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.562 -1.993 5.357 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.994 -0.978 9.240 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.582 0.417 4.741 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.087 1.432 8.647 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.911 2.131 6.410 1.00 0.00 H new ATOM 696 N TYR B 26 -4.603 -4.035 4.586 1.00 0.00 N ATOM 697 CA TYR B 26 -4.884 -4.389 3.191 1.00 0.00 C ATOM 698 C TYR B 26 -4.225 -5.732 2.822 1.00 0.00 C ATOM 699 O TYR B 26 -3.099 -5.786 2.327 1.00 0.00 O ATOM 700 CB TYR B 26 -4.462 -3.231 2.277 1.00 0.00 C ATOM 701 CG TYR B 26 -4.444 -3.568 0.796 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.609 -4.010 0.139 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.230 -3.503 0.088 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.555 -4.391 -1.217 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.166 -3.876 -1.263 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.331 -4.323 -1.923 1.00 0.00 C ATOM 707 OH TYR B 26 -4.273 -4.702 -3.230 1.00 0.00 O ATOM 0 H TYR B 26 -3.764 -3.466 4.698 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.955 -4.538 3.052 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.141 -2.393 2.437 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.467 -2.897 2.572 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.545 -4.057 0.675 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.337 -3.162 0.590 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.448 -4.735 -1.717 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.228 -3.821 -1.796 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.358 -4.591 -3.562 1.00 0.00 H new ATOM 717 N THR B 27 -4.942 -6.833 3.070 1.00 0.00 N ATOM 718 CA THR B 27 -4.495 -8.207 2.790 1.00 0.00 C ATOM 719 C THR B 27 -5.423 -8.862 1.750 1.00 0.00 C ATOM 720 O THR B 27 -6.400 -9.517 2.129 1.00 0.00 O ATOM 721 CB THR B 27 -4.364 -9.007 4.099 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.489 -8.802 4.932 1.00 0.00 O ATOM 723 CG2 THR B 27 -3.119 -8.553 4.873 1.00 0.00 C ATOM 0 H THR B 27 -5.874 -6.795 3.482 1.00 0.00 H new ATOM 0 HA THR B 27 -3.499 -8.193 2.347 1.00 0.00 H new ATOM 0 HB THR B 27 -4.288 -10.061 3.832 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.309 -8.967 4.421 1.00 0.00 H new ATOM 0 HG21 THR B 27 -3.036 -9.125 5.797 1.00 0.00 H new ATOM 0 HG22 THR B 27 -2.231 -8.718 4.263 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.204 -7.492 5.110 1.00 0.00 H new ATOM 731 N PRO B 28 -5.164 -8.662 0.439 1.00 0.00 N ATOM 732 CA PRO B 28 -6.006 -9.170 -0.644 1.00 0.00 C ATOM 733 C PRO B 28 -5.849 -10.685 -0.836 1.00 0.00 C ATOM 734 O PRO B 28 -4.863 -11.288 -0.407 1.00 0.00 O ATOM 735 CB PRO B 28 -5.572 -8.399 -1.896 1.00 0.00 C ATOM 736 CG PRO B 28 -4.095 -8.123 -1.630 1.00 0.00 C ATOM 737 CD PRO B 28 -4.064 -7.883 -0.122 1.00 0.00 C ATOM 0 HA PRO B 28 -7.063 -9.020 -0.423 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.717 -8.986 -2.803 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.140 -7.477 -2.020 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.467 -8.966 -1.919 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.739 -7.255 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.110 -8.196 0.302 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.182 -6.824 0.106 1.00 0.00 H new