USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.521 K(o=-0.52,f=-4!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 9 SER OG : rot -138:sc= 0.442! USER MOD Single : A 12 SER OG : rot 180:sc= -0.466 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.261 X(o=-0.26,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0452 X(o=-0.045,f=-0.32) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.537 X(o=-0.54,f=-0.26) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -4.417 2.531 0.576 1.00 0.00 N ATOM 40 CA GLN A 5 -3.697 2.324 1.863 1.00 0.00 C ATOM 41 C GLN A 5 -2.207 2.584 1.662 1.00 0.00 C ATOM 42 O GLN A 5 -1.615 3.427 2.309 1.00 0.00 O ATOM 43 CB GLN A 5 -3.905 0.884 2.338 1.00 0.00 C ATOM 44 CG GLN A 5 -3.639 0.797 3.841 1.00 0.00 C ATOM 45 CD GLN A 5 -4.928 0.404 4.567 1.00 0.00 C ATOM 46 OE1 GLN A 5 -5.914 0.071 3.940 1.00 0.00 O ATOM 47 NE2 GLN A 5 -4.961 0.428 5.871 1.00 0.00 N ATOM 0 HA GLN A 5 -4.087 3.014 2.612 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.923 0.562 2.119 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.235 0.213 1.800 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.858 0.063 4.041 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.278 1.756 4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.133 0.708 6.397 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.815 0.167 6.364 1.00 0.00 H new ATOM 56 N CYS A 6 -1.601 1.866 0.769 1.00 0.00 N ATOM 57 CA CYS A 6 -0.148 2.058 0.511 1.00 0.00 C ATOM 58 C CYS A 6 0.040 2.963 -0.707 1.00 0.00 C ATOM 59 O CYS A 6 1.024 2.874 -1.414 1.00 0.00 O ATOM 60 CB CYS A 6 0.506 0.701 0.251 1.00 0.00 C ATOM 61 SG CYS A 6 0.338 -0.335 1.726 1.00 0.00 S ATOM 0 H CYS A 6 -2.050 1.148 0.200 1.00 0.00 H new ATOM 0 HA CYS A 6 0.318 2.523 1.380 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.036 0.215 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.559 0.833 0.003 1.00 0.00 H new ATOM 66 N CYS A 7 -0.897 3.836 -0.955 1.00 0.00 N ATOM 67 CA CYS A 7 -0.773 4.751 -2.123 1.00 0.00 C ATOM 68 C CYS A 7 -0.130 6.062 -1.665 1.00 0.00 C ATOM 69 O CYS A 7 0.547 6.731 -2.421 1.00 0.00 O ATOM 70 CB CYS A 7 -2.163 5.035 -2.699 1.00 0.00 C ATOM 71 SG CYS A 7 -1.996 5.779 -4.342 1.00 0.00 S ATOM 0 H CYS A 7 -1.744 3.955 -0.399 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.154 4.287 -2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.737 4.111 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.712 5.706 -2.038 1.00 0.00 H new ATOM 76 N THR A 8 -0.333 6.429 -0.429 1.00 0.00 N ATOM 77 CA THR A 8 0.268 7.691 0.085 1.00 0.00 C ATOM 78 C THR A 8 1.458 7.356 0.987 1.00 0.00 C ATOM 79 O THR A 8 2.473 8.023 0.965 1.00 0.00 O ATOM 80 CB THR A 8 -0.778 8.466 0.891 1.00 0.00 C ATOM 81 OG1 THR A 8 -1.642 7.550 1.549 1.00 0.00 O ATOM 82 CG2 THR A 8 -1.594 9.354 -0.051 1.00 0.00 C ATOM 0 H THR A 8 -0.890 5.908 0.248 1.00 0.00 H new ATOM 0 HA THR A 8 0.604 8.301 -0.754 1.00 0.00 H new ATOM 0 HB THR A 8 -0.278 9.089 1.632 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.311 8.045 2.067 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.339 9.906 0.523 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.930 10.057 -0.555 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.095 8.733 -0.793 1.00 0.00 H new ATOM 90 N SER A 9 1.340 6.326 1.782 1.00 0.00 N ATOM 91 CA SER A 9 2.465 5.949 2.685 1.00 0.00 C ATOM 92 C SER A 9 3.367 4.931 1.983 1.00 0.00 C ATOM 93 O SER A 9 3.526 4.956 0.778 1.00 0.00 O ATOM 94 CB SER A 9 1.906 5.336 3.968 1.00 0.00 C ATOM 95 OG SER A 9 2.981 4.889 4.783 1.00 0.00 O ATOM 0 H SER A 9 0.514 5.730 1.845 1.00 0.00 H new ATOM 0 HA SER A 9 3.046 6.838 2.930 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.309 6.072 4.506 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.245 4.503 3.729 1.00 0.00 H new ATOM 0 HG SER A 9 2.757 4.017 5.171 1.00 0.00 H new ATOM 101 N ILE A 10 3.962 4.036 2.725 1.00 0.00 N ATOM 102 CA ILE A 10 4.853 3.022 2.095 1.00 0.00 C ATOM 103 C ILE A 10 4.511 1.627 2.623 1.00 0.00 C ATOM 104 O ILE A 10 4.608 0.647 1.912 1.00 0.00 O ATOM 105 CB ILE A 10 6.309 3.348 2.431 1.00 0.00 C ATOM 106 CG1 ILE A 10 6.603 4.806 2.071 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.234 2.428 1.630 1.00 0.00 C ATOM 108 CD1 ILE A 10 7.982 5.195 2.606 1.00 0.00 C ATOM 0 H ILE A 10 3.869 3.964 3.738 1.00 0.00 H new ATOM 0 HA ILE A 10 4.710 3.041 1.015 1.00 0.00 H new ATOM 0 HB ILE A 10 6.479 3.197 3.497 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.570 4.939 0.990 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.839 5.458 2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.272 2.659 1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.025 1.389 1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.064 2.580 0.564 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.192 6.233 2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.998 5.078 3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.740 4.551 2.160 1.00 0.00 H new ATOM 120 N CYS A 11 4.120 1.523 3.865 1.00 0.00 N ATOM 121 CA CYS A 11 3.786 0.182 4.422 1.00 0.00 C ATOM 122 C CYS A 11 5.052 -0.665 4.478 1.00 0.00 C ATOM 123 O CYS A 11 6.156 -0.161 4.410 1.00 0.00 O ATOM 124 CB CYS A 11 2.761 -0.509 3.520 1.00 0.00 C ATOM 125 SG CYS A 11 1.413 0.634 3.136 1.00 0.00 S ATOM 0 H CYS A 11 4.018 2.304 4.514 1.00 0.00 H new ATOM 0 HA CYS A 11 3.370 0.298 5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.240 -0.843 2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.367 -1.397 4.015 1.00 0.00 H new ATOM 130 N SER A 12 4.900 -1.951 4.577 1.00 0.00 N ATOM 131 CA SER A 12 6.090 -2.841 4.609 1.00 0.00 C ATOM 132 C SER A 12 5.664 -4.244 4.255 1.00 0.00 C ATOM 133 O SER A 12 4.502 -4.592 4.293 1.00 0.00 O ATOM 134 CB SER A 12 6.736 -2.866 5.985 1.00 0.00 C ATOM 135 OG SER A 12 7.726 -3.885 6.014 1.00 0.00 O ATOM 0 H SER A 12 4.000 -2.427 4.637 1.00 0.00 H new ATOM 0 HA SER A 12 6.816 -2.457 3.893 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.186 -1.898 6.207 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.983 -3.051 6.751 1.00 0.00 H new ATOM 0 HG SER A 12 8.148 -3.906 6.898 1.00 0.00 H new ATOM 141 N LEU A 13 6.608 -5.051 3.927 1.00 0.00 N ATOM 142 CA LEU A 13 6.292 -6.454 3.549 1.00 0.00 C ATOM 143 C LEU A 13 5.503 -7.126 4.663 1.00 0.00 C ATOM 144 O LEU A 13 4.859 -8.133 4.462 1.00 0.00 O ATOM 145 CB LEU A 13 7.588 -7.225 3.289 1.00 0.00 C ATOM 146 CG LEU A 13 7.261 -8.685 2.974 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.094 -9.148 1.777 1.00 0.00 C ATOM 148 CD2 LEU A 13 7.596 -9.552 4.189 1.00 0.00 C ATOM 0 H LEU A 13 7.598 -4.807 3.901 1.00 0.00 H new ATOM 0 HA LEU A 13 5.690 -6.452 2.640 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.130 -6.775 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.239 -7.167 4.162 1.00 0.00 H new ATOM 0 HG LEU A 13 6.201 -8.778 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.861 -10.189 1.552 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.861 -8.529 0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.154 -9.057 2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.364 -10.594 3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.657 -9.458 4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.006 -9.223 5.045 1.00 0.00 H new ATOM 160 N TYR A 14 5.537 -6.573 5.830 1.00 0.00 N ATOM 161 CA TYR A 14 4.779 -7.169 6.952 1.00 0.00 C ATOM 162 C TYR A 14 3.372 -6.605 6.953 1.00 0.00 C ATOM 163 O TYR A 14 2.390 -7.318 6.943 1.00 0.00 O ATOM 164 CB TYR A 14 5.442 -6.768 8.248 1.00 0.00 C ATOM 165 CG TYR A 14 6.428 -7.827 8.677 1.00 0.00 C ATOM 166 CD1 TYR A 14 5.978 -9.107 9.029 1.00 0.00 C ATOM 167 CD2 TYR A 14 7.797 -7.529 8.723 1.00 0.00 C ATOM 168 CE1 TYR A 14 6.896 -10.088 9.427 1.00 0.00 C ATOM 169 CE2 TYR A 14 8.714 -8.510 9.122 1.00 0.00 C ATOM 170 CZ TYR A 14 8.264 -9.789 9.472 1.00 0.00 C ATOM 171 OH TYR A 14 9.168 -10.754 9.866 1.00 0.00 O ATOM 0 H TYR A 14 6.060 -5.728 6.059 1.00 0.00 H new ATOM 0 HA TYR A 14 4.755 -8.254 6.847 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.953 -5.813 8.124 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.688 -6.627 9.023 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.923 -9.337 8.993 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.145 -6.543 8.451 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.549 -11.074 9.699 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.768 -8.280 9.160 1.00 0.00 H new ATOM 0 HH TYR A 14 10.075 -10.383 9.840 1.00 0.00 H new ATOM 181 N GLN A 15 3.282 -5.316 6.974 1.00 0.00 N ATOM 182 CA GLN A 15 1.953 -4.662 6.984 1.00 0.00 C ATOM 183 C GLN A 15 1.288 -4.876 5.635 1.00 0.00 C ATOM 184 O GLN A 15 0.079 -4.921 5.527 1.00 0.00 O ATOM 185 CB GLN A 15 2.117 -3.164 7.249 1.00 0.00 C ATOM 186 CG GLN A 15 2.131 -2.913 8.759 1.00 0.00 C ATOM 187 CD GLN A 15 2.346 -1.422 9.028 1.00 0.00 C ATOM 188 OE1 GLN A 15 1.639 -0.827 9.816 1.00 0.00 O ATOM 189 NE2 GLN A 15 3.301 -0.789 8.403 1.00 0.00 N ATOM 0 H GLN A 15 4.078 -4.678 6.985 1.00 0.00 H new ATOM 0 HA GLN A 15 1.335 -5.095 7.771 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.043 -2.803 6.801 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.301 -2.610 6.785 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.190 -3.241 9.201 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.924 -3.496 9.228 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.895 -1.288 7.741 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.453 0.205 8.577 1.00 0.00 H new ATOM 198 N LEU A 16 2.063 -5.033 4.603 1.00 0.00 N ATOM 199 CA LEU A 16 1.454 -5.259 3.277 1.00 0.00 C ATOM 200 C LEU A 16 1.089 -6.738 3.179 1.00 0.00 C ATOM 201 O LEU A 16 0.114 -7.107 2.555 1.00 0.00 O ATOM 202 CB LEU A 16 2.441 -4.788 2.189 1.00 0.00 C ATOM 203 CG LEU A 16 2.858 -5.898 1.217 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.560 -7.035 1.959 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.631 -6.434 0.474 1.00 0.00 C ATOM 0 H LEU A 16 3.083 -5.014 4.623 1.00 0.00 H new ATOM 0 HA LEU A 16 0.539 -4.685 3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.985 -3.974 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.332 -4.383 2.669 1.00 0.00 H new ATOM 0 HG LEU A 16 3.557 -5.477 0.495 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.846 -7.811 1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.451 -6.650 2.455 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.884 -7.456 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.938 -7.222 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.918 -6.837 1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.163 -5.625 -0.087 1.00 0.00 H new ATOM 217 N GLU A 17 1.836 -7.595 3.827 1.00 0.00 N ATOM 218 CA GLU A 17 1.475 -9.040 3.776 1.00 0.00 C ATOM 219 C GLU A 17 0.312 -9.287 4.736 1.00 0.00 C ATOM 220 O GLU A 17 -0.239 -10.369 4.795 1.00 0.00 O ATOM 221 CB GLU A 17 2.675 -9.913 4.161 1.00 0.00 C ATOM 222 CG GLU A 17 2.882 -9.891 5.677 1.00 0.00 C ATOM 223 CD GLU A 17 2.672 -11.297 6.241 1.00 0.00 C ATOM 224 OE1 GLU A 17 2.024 -12.089 5.577 1.00 0.00 O ATOM 225 OE2 GLU A 17 3.165 -11.558 7.326 1.00 0.00 O ATOM 0 H GLU A 17 2.663 -7.362 4.378 1.00 0.00 H new ATOM 0 HA GLU A 17 1.182 -9.305 2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.512 -10.937 3.824 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.573 -9.551 3.659 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.887 -9.539 5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.184 -9.194 6.140 1.00 0.00 H new ATOM 232 N ASN A 18 -0.078 -8.285 5.481 1.00 0.00 N ATOM 233 CA ASN A 18 -1.214 -8.463 6.420 1.00 0.00 C ATOM 234 C ASN A 18 -2.504 -8.627 5.616 1.00 0.00 C ATOM 235 O ASN A 18 -3.551 -8.920 6.159 1.00 0.00 O ATOM 236 CB ASN A 18 -1.326 -7.233 7.324 1.00 0.00 C ATOM 237 CG ASN A 18 -0.871 -7.596 8.739 1.00 0.00 C ATOM 238 OD1 ASN A 18 0.085 -8.325 8.914 1.00 0.00 O ATOM 239 ND2 ASN A 18 -1.521 -7.115 9.763 1.00 0.00 N ATOM 0 H ASN A 18 0.343 -7.356 5.477 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.050 -9.348 7.035 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.713 -6.422 6.930 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.355 -6.875 7.342 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.227 -7.351 10.711 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.324 -6.503 9.616 1.00 0.00 H new ATOM 246 N TYR A 19 -2.441 -8.439 4.322 1.00 0.00 N ATOM 247 CA TYR A 19 -3.672 -8.586 3.495 1.00 0.00 C ATOM 248 C TYR A 19 -3.974 -10.064 3.280 1.00 0.00 C ATOM 249 O TYR A 19 -5.116 -10.465 3.172 1.00 0.00 O ATOM 250 CB TYR A 19 -3.468 -7.918 2.135 1.00 0.00 C ATOM 251 CG TYR A 19 -3.637 -6.424 2.278 1.00 0.00 C ATOM 252 CD1 TYR A 19 -2.791 -5.702 3.129 1.00 0.00 C ATOM 253 CD2 TYR A 19 -4.640 -5.762 1.557 1.00 0.00 C ATOM 254 CE1 TYR A 19 -2.950 -4.315 3.263 1.00 0.00 C ATOM 255 CE2 TYR A 19 -4.799 -4.377 1.691 1.00 0.00 C ATOM 256 CZ TYR A 19 -3.954 -3.653 2.543 1.00 0.00 C ATOM 257 OH TYR A 19 -4.111 -2.288 2.674 1.00 0.00 O ATOM 0 H TYR A 19 -1.596 -8.192 3.807 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.504 -8.111 4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.474 -8.147 1.751 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.186 -8.309 1.414 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.017 -6.213 3.682 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.290 -6.319 0.899 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.299 -3.757 3.920 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.573 -3.867 1.137 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.851 -1.988 2.106 1.00 0.00 H new ATOM 267 N CYS A 20 -2.964 -10.879 3.206 1.00 0.00 N ATOM 268 CA CYS A 20 -3.210 -12.330 2.983 1.00 0.00 C ATOM 269 C CYS A 20 -3.329 -13.054 4.320 1.00 0.00 C ATOM 270 O CYS A 20 -3.356 -12.450 5.373 1.00 0.00 O ATOM 271 CB CYS A 20 -2.063 -12.943 2.182 1.00 0.00 C ATOM 272 SG CYS A 20 -1.464 -11.750 0.961 1.00 0.00 S ATOM 0 H CYS A 20 -1.984 -10.608 3.289 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.140 -12.440 2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.252 -13.230 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.401 -13.851 1.682 1.00 0.00 H new ATOM 277 N ASN A 21 -3.405 -14.354 4.276 1.00 0.00 N ATOM 278 CA ASN A 21 -3.529 -15.136 5.539 1.00 0.00 C ATOM 279 C ASN A 21 -2.462 -16.232 5.571 1.00 0.00 C ATOM 280 O ASN A 21 -2.751 -17.327 5.120 1.00 0.00 O ATOM 281 CB ASN A 21 -4.918 -15.775 5.605 1.00 0.00 C ATOM 282 CG ASN A 21 -5.268 -16.095 7.061 1.00 0.00 C ATOM 283 OD1 ASN A 21 -5.471 -15.201 7.859 1.00 0.00 O ATOM 284 ND2 ASN A 21 -5.350 -17.341 7.443 1.00 0.00 N ATOM 285 OXT ASN A 21 -1.373 -15.956 6.047 1.00 0.00 O ATOM 0 H ASN A 21 -3.387 -14.910 3.421 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.391 -14.472 6.392 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.661 -15.099 5.182 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.939 -16.686 5.007 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.584 -17.563 8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.180 -18.092 6.774 1.00 0.00 H new ATOM 345 N GLN B 4 8.268 1.094 -1.600 1.00 0.00 N ATOM 346 CA GLN B 4 7.167 0.422 -2.343 1.00 0.00 C ATOM 347 C GLN B 4 5.977 1.374 -2.477 1.00 0.00 C ATOM 348 O GLN B 4 5.293 1.668 -1.516 1.00 0.00 O ATOM 349 CB GLN B 4 6.734 -0.833 -1.584 1.00 0.00 C ATOM 350 CG GLN B 4 7.696 -1.982 -1.898 1.00 0.00 C ATOM 351 CD GLN B 4 6.954 -3.068 -2.678 1.00 0.00 C ATOM 352 OE1 GLN B 4 6.295 -3.907 -2.096 1.00 0.00 O ATOM 353 NE2 GLN B 4 7.035 -3.090 -3.980 1.00 0.00 N ATOM 0 HA GLN B 4 7.519 0.145 -3.337 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.724 -0.636 -0.512 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.718 -1.109 -1.867 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.541 -1.614 -2.480 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.101 -2.395 -0.974 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.588 -2.386 -4.469 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.545 -3.811 -4.509 1.00 0.00 H new ATOM 362 N HIS B 5 5.721 1.855 -3.662 1.00 0.00 N ATOM 363 CA HIS B 5 4.572 2.782 -3.859 1.00 0.00 C ATOM 364 C HIS B 5 3.533 2.115 -4.762 1.00 0.00 C ATOM 365 O HIS B 5 3.758 1.916 -5.940 1.00 0.00 O ATOM 366 CB HIS B 5 5.062 4.075 -4.516 1.00 0.00 C ATOM 367 CG HIS B 5 5.330 5.106 -3.455 1.00 0.00 C ATOM 368 ND1 HIS B 5 6.251 6.114 -3.648 1.00 0.00 N ATOM 369 CD2 HIS B 5 4.796 5.273 -2.208 1.00 0.00 C ATOM 370 CE1 HIS B 5 6.250 6.854 -2.530 1.00 0.00 C ATOM 371 NE2 HIS B 5 5.376 6.378 -1.620 1.00 0.00 N ATOM 0 H HIS B 5 6.259 1.646 -4.503 1.00 0.00 H new ATOM 0 HA HIS B 5 4.123 3.015 -2.893 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.969 3.883 -5.089 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.314 4.445 -5.217 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.043 4.643 -1.757 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.872 7.724 -2.377 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.184 6.756 -0.692 1.00 0.00 H new ATOM 379 N LEU B 6 2.397 1.770 -4.221 1.00 0.00 N ATOM 380 CA LEU B 6 1.344 1.119 -5.054 1.00 0.00 C ATOM 381 C LEU B 6 -0.033 1.620 -4.620 1.00 0.00 C ATOM 382 O LEU B 6 -0.183 2.225 -3.577 1.00 0.00 O ATOM 383 CB LEU B 6 1.401 -0.412 -4.910 1.00 0.00 C ATOM 384 CG LEU B 6 2.144 -0.829 -3.631 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.634 -0.509 -3.764 1.00 0.00 C ATOM 386 CD2 LEU B 6 1.564 -0.089 -2.422 1.00 0.00 C ATOM 0 H LEU B 6 2.152 1.910 -3.241 1.00 0.00 H new ATOM 0 HA LEU B 6 1.521 1.377 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.388 -0.815 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.900 -0.842 -5.779 1.00 0.00 H new ATOM 0 HG LEU B 6 2.019 -1.902 -3.486 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.153 -0.808 -2.853 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.049 -1.053 -4.613 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.764 0.562 -3.921 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.097 -0.391 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.675 0.986 -2.566 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.507 -0.334 -2.318 1.00 0.00 H new ATOM 398 N CYS B 7 -1.042 1.376 -5.412 1.00 0.00 N ATOM 399 CA CYS B 7 -2.409 1.842 -5.043 1.00 0.00 C ATOM 400 C CYS B 7 -3.443 0.806 -5.492 1.00 0.00 C ATOM 401 O CYS B 7 -4.403 0.536 -4.799 1.00 0.00 O ATOM 402 CB CYS B 7 -2.693 3.180 -5.728 1.00 0.00 C ATOM 403 SG CYS B 7 -1.279 4.285 -5.499 1.00 0.00 S ATOM 0 H CYS B 7 -0.979 0.874 -6.298 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.470 1.967 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.879 3.025 -6.791 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.593 3.631 -5.310 1.00 0.00 H new ATOM 408 N GLY B 8 -3.255 0.225 -6.645 1.00 0.00 N ATOM 409 CA GLY B 8 -4.231 -0.791 -7.133 1.00 0.00 C ATOM 410 C GLY B 8 -3.485 -1.947 -7.804 1.00 0.00 C ATOM 411 O GLY B 8 -2.902 -2.786 -7.147 1.00 0.00 O ATOM 0 H GLY B 8 -2.470 0.409 -7.269 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.827 -1.165 -6.301 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.923 -0.334 -7.840 1.00 0.00 H new ATOM 415 N SER B 9 -3.502 -1.997 -9.107 1.00 0.00 N ATOM 416 CA SER B 9 -2.800 -3.100 -9.824 1.00 0.00 C ATOM 417 C SER B 9 -1.405 -3.303 -9.226 1.00 0.00 C ATOM 418 O SER B 9 -0.896 -4.406 -9.177 1.00 0.00 O ATOM 419 CB SER B 9 -2.669 -2.741 -11.304 1.00 0.00 C ATOM 420 OG SER B 9 -2.765 -3.925 -12.085 1.00 0.00 O ATOM 0 H SER B 9 -3.973 -1.321 -9.708 1.00 0.00 H new ATOM 0 HA SER B 9 -3.375 -4.020 -9.718 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.452 -2.038 -11.590 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.715 -2.247 -11.487 1.00 0.00 H new ATOM 0 HG SER B 9 -2.683 -3.698 -13.035 1.00 0.00 H new ATOM 426 N ASP B 10 -0.780 -2.251 -8.776 1.00 0.00 N ATOM 427 CA ASP B 10 0.583 -2.391 -8.189 1.00 0.00 C ATOM 428 C ASP B 10 0.477 -2.892 -6.749 1.00 0.00 C ATOM 429 O ASP B 10 1.433 -3.382 -6.180 1.00 0.00 O ATOM 430 CB ASP B 10 1.289 -1.034 -8.206 1.00 0.00 C ATOM 431 CG ASP B 10 1.559 -0.618 -9.654 1.00 0.00 C ATOM 432 OD1 ASP B 10 2.134 -1.412 -10.380 1.00 0.00 O ATOM 433 OD2 ASP B 10 1.187 0.487 -10.012 1.00 0.00 O ATOM 0 H ASP B 10 -1.153 -1.302 -8.789 1.00 0.00 H new ATOM 0 HA ASP B 10 1.156 -3.107 -8.778 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.672 -0.285 -7.710 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.226 -1.093 -7.652 1.00 0.00 H new ATOM 438 N LEU B 11 -0.676 -2.778 -6.152 1.00 0.00 N ATOM 439 CA LEU B 11 -0.833 -3.254 -4.749 1.00 0.00 C ATOM 440 C LEU B 11 -1.008 -4.767 -4.744 1.00 0.00 C ATOM 441 O LEU B 11 -0.468 -5.464 -3.908 1.00 0.00 O ATOM 442 CB LEU B 11 -2.057 -2.591 -4.113 1.00 0.00 C ATOM 443 CG LEU B 11 -1.604 -1.612 -3.029 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.814 -0.841 -2.501 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.957 -2.390 -1.881 1.00 0.00 C ATOM 0 H LEU B 11 -1.514 -2.377 -6.573 1.00 0.00 H new ATOM 0 HA LEU B 11 0.055 -2.990 -4.175 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.635 -2.066 -4.873 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.711 -3.349 -3.682 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.882 -0.912 -3.449 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.492 -0.143 -1.728 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.278 -0.289 -3.318 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.536 -1.541 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.633 -1.694 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.681 -3.088 -1.461 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.095 -2.942 -2.256 1.00 0.00 H new ATOM 457 N VAL B 12 -1.750 -5.280 -5.676 1.00 0.00 N ATOM 458 CA VAL B 12 -1.949 -6.752 -5.734 1.00 0.00 C ATOM 459 C VAL B 12 -0.673 -7.393 -6.255 1.00 0.00 C ATOM 460 O VAL B 12 -0.273 -8.454 -5.820 1.00 0.00 O ATOM 461 CB VAL B 12 -3.121 -7.083 -6.661 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.306 -6.178 -6.324 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.704 -6.852 -8.115 1.00 0.00 C ATOM 0 H VAL B 12 -2.229 -4.746 -6.402 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.176 -7.137 -4.740 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.407 -8.126 -6.526 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.142 -6.412 -6.983 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.604 -6.340 -5.288 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.018 -5.136 -6.460 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.539 -7.088 -8.775 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.418 -5.809 -8.250 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.857 -7.495 -8.357 1.00 0.00 H new ATOM 473 N GLU B 13 -0.015 -6.742 -7.164 1.00 0.00 N ATOM 474 CA GLU B 13 1.255 -7.300 -7.689 1.00 0.00 C ATOM 475 C GLU B 13 2.213 -7.438 -6.510 1.00 0.00 C ATOM 476 O GLU B 13 3.032 -8.336 -6.454 1.00 0.00 O ATOM 477 CB GLU B 13 1.847 -6.352 -8.733 1.00 0.00 C ATOM 478 CG GLU B 13 2.422 -7.167 -9.892 1.00 0.00 C ATOM 479 CD GLU B 13 3.764 -6.572 -10.319 1.00 0.00 C ATOM 480 OE1 GLU B 13 4.355 -5.860 -9.524 1.00 0.00 O ATOM 481 OE2 GLU B 13 4.180 -6.840 -11.434 1.00 0.00 O ATOM 0 H GLU B 13 -0.300 -5.849 -7.566 1.00 0.00 H new ATOM 0 HA GLU B 13 1.085 -8.267 -8.163 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.079 -5.671 -9.099 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.628 -5.739 -8.282 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.553 -8.206 -9.590 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.727 -7.164 -10.732 1.00 0.00 H new ATOM 488 N ALA B 14 2.094 -6.557 -5.549 1.00 0.00 N ATOM 489 CA ALA B 14 2.971 -6.633 -4.354 1.00 0.00 C ATOM 490 C ALA B 14 2.351 -7.606 -3.354 1.00 0.00 C ATOM 491 O ALA B 14 3.001 -8.075 -2.443 1.00 0.00 O ATOM 492 CB ALA B 14 3.089 -5.249 -3.716 1.00 0.00 C ATOM 0 H ALA B 14 1.424 -5.788 -5.546 1.00 0.00 H new ATOM 0 HA ALA B 14 3.964 -6.978 -4.642 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.733 -5.307 -2.839 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.518 -4.552 -4.436 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.100 -4.900 -3.418 1.00 0.00 H new ATOM 498 N LEU B 15 1.096 -7.924 -3.529 1.00 0.00 N ATOM 499 CA LEU B 15 0.438 -8.881 -2.603 1.00 0.00 C ATOM 500 C LEU B 15 0.527 -10.270 -3.216 1.00 0.00 C ATOM 501 O LEU B 15 0.468 -11.276 -2.538 1.00 0.00 O ATOM 502 CB LEU B 15 -1.028 -8.495 -2.423 1.00 0.00 C ATOM 503 CG LEU B 15 -1.194 -7.718 -1.120 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.601 -7.121 -1.056 1.00 0.00 C ATOM 505 CD2 LEU B 15 -0.989 -8.667 0.062 1.00 0.00 C ATOM 0 H LEU B 15 0.501 -7.561 -4.274 1.00 0.00 H new ATOM 0 HA LEU B 15 0.929 -8.864 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.361 -7.889 -3.265 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.651 -9.389 -2.407 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.458 -6.915 -1.077 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.719 -6.566 -0.125 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.750 -6.448 -1.901 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.339 -7.923 -1.097 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.107 -8.116 0.995 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.727 -9.468 0.018 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.013 -9.094 0.016 1.00 0.00 H new ATOM 517 N TYR B 16 0.681 -10.321 -4.507 1.00 0.00 N ATOM 518 CA TYR B 16 0.789 -11.625 -5.201 1.00 0.00 C ATOM 519 C TYR B 16 2.220 -12.150 -5.019 1.00 0.00 C ATOM 520 O TYR B 16 2.464 -13.341 -5.029 1.00 0.00 O ATOM 521 CB TYR B 16 0.449 -11.411 -6.691 1.00 0.00 C ATOM 522 CG TYR B 16 1.538 -11.955 -7.595 1.00 0.00 C ATOM 523 CD1 TYR B 16 1.752 -13.337 -7.684 1.00 0.00 C ATOM 524 CD2 TYR B 16 2.334 -11.074 -8.339 1.00 0.00 C ATOM 525 CE1 TYR B 16 2.763 -13.838 -8.516 1.00 0.00 C ATOM 526 CE2 TYR B 16 3.344 -11.574 -9.172 1.00 0.00 C ATOM 527 CZ TYR B 16 3.559 -12.956 -9.261 1.00 0.00 C ATOM 528 OH TYR B 16 4.553 -13.450 -10.081 1.00 0.00 O ATOM 0 H TYR B 16 0.737 -9.504 -5.115 1.00 0.00 H new ATOM 0 HA TYR B 16 0.096 -12.359 -4.791 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.496 -11.901 -6.923 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.312 -10.347 -6.885 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.138 -14.016 -7.111 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.169 -10.009 -8.270 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.929 -14.903 -8.583 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.957 -10.894 -9.745 1.00 0.00 H new ATOM 0 HH TYR B 16 5.010 -12.706 -10.526 1.00 0.00 H new ATOM 538 N LEU B 17 3.163 -11.261 -4.856 1.00 0.00 N ATOM 539 CA LEU B 17 4.576 -11.695 -4.676 1.00 0.00 C ATOM 540 C LEU B 17 4.871 -11.873 -3.185 1.00 0.00 C ATOM 541 O LEU B 17 5.623 -12.741 -2.789 1.00 0.00 O ATOM 542 CB LEU B 17 5.508 -10.631 -5.274 1.00 0.00 C ATOM 543 CG LEU B 17 6.913 -10.771 -4.682 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.945 -10.251 -5.682 1.00 0.00 C ATOM 545 CD2 LEU B 17 6.998 -9.952 -3.391 1.00 0.00 C ATOM 0 H LEU B 17 3.014 -10.252 -4.840 1.00 0.00 H new ATOM 0 HA LEU B 17 4.739 -12.645 -5.184 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.549 -10.740 -6.358 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.116 -9.635 -5.068 1.00 0.00 H new ATOM 0 HG LEU B 17 7.116 -11.820 -4.467 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.944 -10.351 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.882 -10.829 -6.604 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.746 -9.201 -5.897 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.997 -10.048 -2.964 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.796 -8.904 -3.611 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.262 -10.321 -2.677 1.00 0.00 H new ATOM 557 N VAL B 18 4.284 -11.058 -2.361 1.00 0.00 N ATOM 558 CA VAL B 18 4.529 -11.175 -0.897 1.00 0.00 C ATOM 559 C VAL B 18 3.965 -12.502 -0.395 1.00 0.00 C ATOM 560 O VAL B 18 4.629 -13.259 0.286 1.00 0.00 O ATOM 561 CB VAL B 18 3.838 -10.017 -0.164 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.740 -10.338 1.328 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.649 -8.734 -0.345 1.00 0.00 C ATOM 0 H VAL B 18 3.643 -10.313 -2.636 1.00 0.00 H new ATOM 0 HA VAL B 18 5.601 -11.136 -0.704 1.00 0.00 H new ATOM 0 HB VAL B 18 2.839 -9.881 -0.578 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.249 -9.514 1.846 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.160 -11.251 1.467 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.741 -10.478 1.736 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.155 -7.915 0.177 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.649 -8.875 0.065 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.722 -8.496 -1.406 1.00 0.00 H new ATOM 573 N CYS B 19 2.739 -12.773 -0.717 1.00 0.00 N ATOM 574 CA CYS B 19 2.103 -14.038 -0.255 1.00 0.00 C ATOM 575 C CYS B 19 2.155 -15.083 -1.372 1.00 0.00 C ATOM 576 O CYS B 19 2.856 -16.071 -1.279 1.00 0.00 O ATOM 577 CB CYS B 19 0.645 -13.758 0.122 1.00 0.00 C ATOM 578 SG CYS B 19 0.520 -12.111 0.870 1.00 0.00 S ATOM 0 H CYS B 19 2.142 -12.171 -1.284 1.00 0.00 H new ATOM 0 HA CYS B 19 2.640 -14.420 0.613 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.012 -13.816 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.287 -14.514 0.820 1.00 0.00 H new ATOM 583 N GLY B 20 1.416 -14.877 -2.427 1.00 0.00 N ATOM 584 CA GLY B 20 1.424 -15.863 -3.544 1.00 0.00 C ATOM 585 C GLY B 20 0.712 -17.142 -3.098 1.00 0.00 C ATOM 586 O GLY B 20 -0.318 -17.508 -3.631 1.00 0.00 O ATOM 0 H GLY B 20 0.808 -14.070 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.927 -15.443 -4.418 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.449 -16.088 -3.838 1.00 0.00 H new ATOM 590 N GLU B 21 1.248 -17.825 -2.124 1.00 0.00 N ATOM 591 CA GLU B 21 0.595 -19.076 -1.646 1.00 0.00 C ATOM 592 C GLU B 21 0.560 -19.082 -0.117 1.00 0.00 C ATOM 593 O GLU B 21 1.496 -19.488 0.542 1.00 0.00 O ATOM 594 CB GLU B 21 1.376 -20.291 -2.154 1.00 0.00 C ATOM 595 CG GLU B 21 0.724 -21.573 -1.635 1.00 0.00 C ATOM 596 CD GLU B 21 -0.082 -22.230 -2.759 1.00 0.00 C ATOM 597 OE1 GLU B 21 0.532 -22.721 -3.691 1.00 0.00 O ATOM 598 OE2 GLU B 21 -1.299 -22.231 -2.666 1.00 0.00 O ATOM 0 H GLU B 21 2.109 -17.571 -1.639 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.425 -19.122 -2.028 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.393 -20.295 -3.244 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.412 -20.236 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.488 -22.260 -1.272 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.072 -21.346 -0.791 1.00 0.00 H new ATOM 605 N ARG B 22 -0.526 -18.632 0.443 1.00 0.00 N ATOM 606 CA ARG B 22 -0.663 -18.596 1.926 1.00 0.00 C ATOM 607 C ARG B 22 -2.093 -18.183 2.262 1.00 0.00 C ATOM 608 O ARG B 22 -2.689 -18.660 3.208 1.00 0.00 O ATOM 609 CB ARG B 22 0.311 -17.573 2.515 1.00 0.00 C ATOM 610 CG ARG B 22 1.119 -18.223 3.642 1.00 0.00 C ATOM 611 CD ARG B 22 2.601 -17.887 3.469 1.00 0.00 C ATOM 612 NE ARG B 22 3.399 -18.601 4.508 1.00 0.00 N ATOM 613 CZ ARG B 22 3.999 -17.925 5.451 1.00 0.00 C ATOM 614 NH1 ARG B 22 3.299 -17.365 6.398 1.00 0.00 N ATOM 615 NH2 ARG B 22 5.299 -17.811 5.448 1.00 0.00 N ATOM 0 H ARG B 22 -1.336 -18.283 -0.070 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.439 -19.577 2.345 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.982 -17.205 1.738 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.237 -16.712 2.897 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.765 -17.866 4.609 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.977 -19.304 3.629 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.937 -18.178 2.474 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.753 -16.811 3.554 1.00 0.00 H new ATOM 0 HE ARG B 22 3.476 -19.618 4.482 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.283 -17.455 6.402 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.767 -16.837 7.134 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.848 -18.250 4.709 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.766 -17.283 6.185 1.00 0.00 H new ATOM 629 N GLY B 23 -2.645 -17.296 1.481 1.00 0.00 N ATOM 630 CA GLY B 23 -4.036 -16.834 1.728 1.00 0.00 C ATOM 631 C GLY B 23 -4.244 -15.499 1.016 1.00 0.00 C ATOM 632 O GLY B 23 -3.394 -15.043 0.278 1.00 0.00 O ATOM 0 H GLY B 23 -2.186 -16.869 0.676 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.750 -17.572 1.362 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.213 -16.723 2.798 1.00 0.00 H new ATOM 636 N PHE B 24 -5.363 -14.863 1.222 1.00 0.00 N ATOM 637 CA PHE B 24 -5.598 -13.559 0.543 1.00 0.00 C ATOM 638 C PHE B 24 -7.001 -13.047 0.885 1.00 0.00 C ATOM 639 O PHE B 24 -7.887 -13.813 1.207 1.00 0.00 O ATOM 640 CB PHE B 24 -5.480 -13.757 -0.969 1.00 0.00 C ATOM 641 CG PHE B 24 -4.857 -12.541 -1.610 1.00 0.00 C ATOM 642 CD1 PHE B 24 -5.627 -11.391 -1.828 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.510 -12.565 -2.002 1.00 0.00 C ATOM 644 CE1 PHE B 24 -5.054 -10.267 -2.435 1.00 0.00 C ATOM 645 CE2 PHE B 24 -2.938 -11.441 -2.612 1.00 0.00 C ATOM 646 CZ PHE B 24 -3.711 -10.292 -2.827 1.00 0.00 C ATOM 0 H PHE B 24 -6.119 -15.186 1.826 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.860 -12.831 0.879 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.875 -14.638 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.466 -13.937 -1.397 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.664 -11.372 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.914 -13.450 -1.833 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.649 -9.381 -2.601 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.902 -11.460 -2.916 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.270 -9.425 -3.296 1.00 0.00 H new ATOM 656 N PHE B 25 -7.214 -11.760 0.814 1.00 0.00 N ATOM 657 CA PHE B 25 -8.565 -11.215 1.131 1.00 0.00 C ATOM 658 C PHE B 25 -8.919 -10.096 0.147 1.00 0.00 C ATOM 659 O PHE B 25 -9.648 -10.305 -0.804 1.00 0.00 O ATOM 660 CB PHE B 25 -8.585 -10.683 2.570 1.00 0.00 C ATOM 661 CG PHE B 25 -10.009 -10.655 3.073 1.00 0.00 C ATOM 662 CD1 PHE B 25 -10.936 -9.773 2.502 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.404 -11.514 4.107 1.00 0.00 C ATOM 664 CE1 PHE B 25 -12.257 -9.748 2.966 1.00 0.00 C ATOM 665 CE2 PHE B 25 -11.726 -11.489 4.572 1.00 0.00 C ATOM 666 CZ PHE B 25 -12.653 -10.607 4.001 1.00 0.00 C ATOM 0 H PHE B 25 -6.514 -11.066 0.551 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.305 -12.010 1.039 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.973 -11.316 3.212 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.155 -9.682 2.606 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.632 -9.112 1.704 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.690 -12.195 4.546 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.971 -9.067 2.527 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.030 -12.150 5.370 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.672 -10.589 4.358 1.00 0.00 H new