USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 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: A 9 CYS SG : rot 60:sc= 0.421 USER MOD Set 1.2: A 11 CYS SG : rot -71:sc= -0.435 USER MOD Set 1.3: A 19 MET CE :methyl -172:sc= -8.13! (180deg=-8.09!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -0.659 F(o=-11,f=-8.7) USER MOD Set 1.5: A 36 CYS SG : rot 176:sc= 0.0741 USER MOD Set 2.1: A 22 CYS SG : rot 128:sc= 0.803 USER MOD Set 2.2: A 24 ASN : amide:sc= -0.937 X(o=-0.82,f=-0.6) USER MOD Set 2.3: A 27 CYS SG : rot -139:sc= -0.763 USER MOD Set 2.4: A 49 CYS SG : rot -144:sc= -0.0907 USER MOD Set 2.5: A 52 CYS SG : rot 141:sc= 0.171 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.2!) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 43:sc= 1.23 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -133:sc= -0.51 (180deg=-2.58!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN :FLIP amide:sc= -2.02 F(o=-4.5!,f=-2) USER MOD Single : A 53 THR OG1 : rot 83:sc= 0.0328 USER MOD Single : A 56 MET CE :methyl -107:sc= -0.112 (180deg=-2.67!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.085 11.177 4.048 1.00 0.00 N ATOM 60 CA GLY A 7 7.774 9.763 4.140 1.00 0.00 C ATOM 61 C GLY A 7 6.781 9.318 3.085 1.00 0.00 C ATOM 62 O GLY A 7 5.651 9.806 3.040 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.692 9.185 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.370 9.547 5.129 1.00 0.00 H new ATOM 66 N TYR A 8 7.202 8.390 2.233 1.00 0.00 N ATOM 67 CA TYR A 8 6.343 7.882 1.170 1.00 0.00 C ATOM 68 C TYR A 8 5.914 6.446 1.454 1.00 0.00 C ATOM 69 O TYR A 8 4.740 6.174 1.708 1.00 0.00 O ATOM 70 CB TYR A 8 7.065 7.953 -0.177 1.00 0.00 C ATOM 71 CG TYR A 8 6.983 9.311 -0.837 1.00 0.00 C ATOM 72 CD1 TYR A 8 7.818 10.349 -0.442 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.070 9.556 -1.856 1.00 0.00 C ATOM 74 CE1 TYR A 8 7.746 11.591 -1.042 1.00 0.00 C ATOM 75 CE2 TYR A 8 5.992 10.794 -2.462 1.00 0.00 C ATOM 76 CZ TYR A 8 6.832 11.809 -2.052 1.00 0.00 C ATOM 77 OH TYR A 8 6.756 13.044 -2.653 1.00 0.00 O ATOM 0 H TYR A 8 8.133 7.974 2.258 1.00 0.00 H new ATOM 0 HA TYR A 8 5.451 8.507 1.130 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.113 7.691 -0.032 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.640 7.206 -0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.536 10.182 0.348 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.410 8.764 -2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.402 12.387 -0.722 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.277 10.967 -3.253 1.00 0.00 H new ATOM 0 HH TYR A 8 6.062 13.029 -3.345 1.00 0.00 H new ATOM 87 N CYS A 9 6.876 5.529 1.412 1.00 0.00 N ATOM 88 CA CYS A 9 6.601 4.120 1.665 1.00 0.00 C ATOM 89 C CYS A 9 5.742 3.949 2.915 1.00 0.00 C ATOM 90 O CYS A 9 5.630 4.862 3.733 1.00 0.00 O ATOM 91 CB CYS A 9 7.911 3.344 1.824 1.00 0.00 C ATOM 92 SG CYS A 9 7.688 1.554 2.077 1.00 0.00 S ATOM 0 H CYS A 9 7.853 5.737 1.205 1.00 0.00 H new ATOM 0 HA CYS A 9 6.052 3.724 0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.524 3.501 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.463 3.754 2.670 1.00 0.00 H new ATOM 0 HG CYS A 9 7.063 1.046 1.057 1.00 0.00 H new ATOM 97 N ILE A 10 5.136 2.775 3.053 1.00 0.00 N ATOM 98 CA ILE A 10 4.288 2.484 4.202 1.00 0.00 C ATOM 99 C ILE A 10 5.024 2.752 5.511 1.00 0.00 C ATOM 100 O ILE A 10 4.408 3.070 6.529 1.00 0.00 O ATOM 101 CB ILE A 10 3.804 1.022 4.189 1.00 0.00 C ATOM 102 CG1 ILE A 10 4.972 0.078 3.900 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.700 0.839 3.158 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.668 -1.372 4.207 1.00 0.00 C ATOM 0 H ILE A 10 5.216 2.010 2.383 1.00 0.00 H new ATOM 0 HA ILE A 10 3.424 3.145 4.131 1.00 0.00 H new ATOM 0 HB ILE A 10 3.400 0.779 5.172 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.250 0.168 2.850 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.836 0.392 4.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.368 -0.199 3.161 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.860 1.489 3.405 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.079 1.096 2.169 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.541 -1.983 3.978 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.419 -1.476 5.263 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.824 -1.703 3.601 1.00 0.00 H new ATOM 116 N CYS A 11 6.346 2.625 5.476 1.00 0.00 N ATOM 117 CA CYS A 11 7.168 2.854 6.658 1.00 0.00 C ATOM 118 C CYS A 11 7.409 4.346 6.872 1.00 0.00 C ATOM 119 O CYS A 11 8.238 4.740 7.691 1.00 0.00 O ATOM 120 CB CYS A 11 8.506 2.124 6.524 1.00 0.00 C ATOM 121 SG CYS A 11 9.483 2.623 5.070 1.00 0.00 S ATOM 0 H CYS A 11 6.871 2.365 4.641 1.00 0.00 H new ATOM 0 HA CYS A 11 6.633 2.462 7.523 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.096 2.301 7.423 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.319 1.051 6.472 1.00 0.00 H new ATOM 0 HG CYS A 11 8.911 2.180 3.990 1.00 0.00 H new ATOM 126 N ASN A 12 6.678 5.170 6.128 1.00 0.00 N ATOM 127 CA ASN A 12 6.812 6.619 6.236 1.00 0.00 C ATOM 128 C ASN A 12 8.278 7.036 6.169 1.00 0.00 C ATOM 129 O ASN A 12 8.768 7.758 7.037 1.00 0.00 O ATOM 130 CB ASN A 12 6.188 7.114 7.542 1.00 0.00 C ATOM 131 CG ASN A 12 4.689 6.894 7.587 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.205 5.787 7.346 1.00 0.00 O ATOM 133 ND2 ASN A 12 3.945 7.950 7.895 1.00 0.00 N ATOM 0 H ASN A 12 5.987 4.860 5.444 1.00 0.00 H new ATOM 0 HA ASN A 12 6.285 7.071 5.396 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.653 6.598 8.382 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.400 8.176 7.663 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.930 7.863 7.939 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.389 8.848 8.087 1.00 0.00 H new ATOM 140 N GLN A 13 8.972 6.576 5.133 1.00 0.00 N ATOM 141 CA GLN A 13 10.382 6.901 4.953 1.00 0.00 C ATOM 142 C GLN A 13 10.636 7.470 3.561 1.00 0.00 C ATOM 143 O GLN A 13 9.838 7.275 2.644 1.00 0.00 O ATOM 144 CB GLN A 13 11.246 5.658 5.174 1.00 0.00 C ATOM 145 CG GLN A 13 11.207 5.136 6.601 1.00 0.00 C ATOM 146 CD GLN A 13 12.282 5.750 7.477 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.360 5.181 7.646 1.00 0.00 O ATOM 148 NE2 GLN A 13 11.993 6.918 8.038 1.00 0.00 N ATOM 0 H GLN A 13 8.581 5.977 4.406 1.00 0.00 H new ATOM 0 HA GLN A 13 10.651 7.658 5.690 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.914 4.870 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.277 5.891 4.909 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.228 5.344 7.033 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.327 4.053 6.591 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.086 7.354 7.870 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.678 7.380 8.637 1.00 0.00 H new ATOM 157 N VAL A 14 11.752 8.176 3.410 1.00 0.00 N ATOM 158 CA VAL A 14 12.112 8.773 2.130 1.00 0.00 C ATOM 159 C VAL A 14 12.165 7.721 1.028 1.00 0.00 C ATOM 160 O VAL A 14 12.368 6.537 1.296 1.00 0.00 O ATOM 161 CB VAL A 14 13.474 9.489 2.208 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.363 10.759 3.038 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.532 8.559 2.780 1.00 0.00 C ATOM 0 H VAL A 14 12.423 8.348 4.159 1.00 0.00 H new ATOM 0 HA VAL A 14 11.339 9.504 1.893 1.00 0.00 H new ATOM 0 HB VAL A 14 13.776 9.769 1.199 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.335 11.251 3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.637 11.430 2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.038 10.507 4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.488 9.081 2.828 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.238 8.247 3.782 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.629 7.682 2.140 1.00 0.00 H new ATOM 173 N SER A 15 11.982 8.162 -0.213 1.00 0.00 N ATOM 174 CA SER A 15 12.007 7.257 -1.356 1.00 0.00 C ATOM 175 C SER A 15 13.440 6.982 -1.801 1.00 0.00 C ATOM 176 O SER A 15 13.996 7.710 -2.624 1.00 0.00 O ATOM 177 CB SER A 15 11.204 7.847 -2.517 1.00 0.00 C ATOM 178 OG SER A 15 11.820 9.022 -3.018 1.00 0.00 O ATOM 0 H SER A 15 11.815 9.139 -0.452 1.00 0.00 H new ATOM 0 HA SER A 15 11.553 6.314 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.117 7.110 -3.315 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.192 8.077 -2.184 1.00 0.00 H new ATOM 0 HG SER A 15 12.787 8.881 -3.086 1.00 0.00 H new ATOM 184 N TYR A 16 14.031 5.928 -1.252 1.00 0.00 N ATOM 185 CA TYR A 16 15.400 5.557 -1.590 1.00 0.00 C ATOM 186 C TYR A 16 15.478 4.096 -2.024 1.00 0.00 C ATOM 187 O TYR A 16 14.494 3.362 -1.950 1.00 0.00 O ATOM 188 CB TYR A 16 16.325 5.796 -0.395 1.00 0.00 C ATOM 189 CG TYR A 16 16.164 4.774 0.709 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.911 3.602 0.711 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.265 4.981 1.748 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.767 2.666 1.717 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.116 4.051 2.758 1.00 0.00 C ATOM 194 CZ TYR A 16 15.869 2.895 2.738 1.00 0.00 C ATOM 195 OH TYR A 16 15.722 1.966 3.743 1.00 0.00 O ATOM 0 H TYR A 16 13.584 5.315 -0.571 1.00 0.00 H new ATOM 0 HA TYR A 16 15.724 6.182 -2.423 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.359 5.787 -0.739 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.132 6.789 0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.616 3.420 -0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 16 14.673 5.884 1.766 1.00 0.00 H new ATOM 0 HE1 TYR A 16 17.355 1.760 1.704 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.414 4.228 3.559 1.00 0.00 H new ATOM 0 HH TYR A 16 15.051 2.281 4.384 1.00 0.00 H new ATOM 205 N GLY A 17 16.658 3.682 -2.476 1.00 0.00 N ATOM 206 CA GLY A 17 16.844 2.311 -2.915 1.00 0.00 C ATOM 207 C GLY A 17 15.825 1.892 -3.956 1.00 0.00 C ATOM 208 O GLY A 17 15.031 2.709 -4.420 1.00 0.00 O ATOM 0 H GLY A 17 17.488 4.271 -2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.847 2.198 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.775 1.645 -2.055 1.00 0.00 H new ATOM 212 N GLU A 18 15.848 0.615 -4.323 1.00 0.00 N ATOM 213 CA GLU A 18 14.920 0.090 -5.318 1.00 0.00 C ATOM 214 C GLU A 18 13.476 0.238 -4.847 1.00 0.00 C ATOM 215 O GLU A 18 13.074 -0.358 -3.848 1.00 0.00 O ATOM 216 CB GLU A 18 15.225 -1.381 -5.607 1.00 0.00 C ATOM 217 CG GLU A 18 16.238 -1.585 -6.721 1.00 0.00 C ATOM 218 CD GLU A 18 16.028 -2.886 -7.471 1.00 0.00 C ATOM 219 OE1 GLU A 18 16.020 -3.952 -6.820 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.870 -2.838 -8.709 1.00 0.00 O ATOM 0 H GLU A 18 16.498 -0.075 -3.947 1.00 0.00 H new ATOM 0 HA GLU A 18 15.046 0.667 -6.234 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.598 -1.851 -4.697 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.298 -1.890 -5.872 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.175 -0.752 -7.421 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.243 -1.571 -6.300 1.00 0.00 H new ATOM 227 N MET A 19 12.702 1.037 -5.573 1.00 0.00 N ATOM 228 CA MET A 19 11.303 1.264 -5.230 1.00 0.00 C ATOM 229 C MET A 19 10.387 0.844 -6.376 1.00 0.00 C ATOM 230 O MET A 19 10.728 1.007 -7.547 1.00 0.00 O ATOM 231 CB MET A 19 11.070 2.737 -4.890 1.00 0.00 C ATOM 232 CG MET A 19 11.737 3.175 -3.596 1.00 0.00 C ATOM 233 SD MET A 19 10.845 4.507 -2.771 1.00 0.00 S ATOM 234 CE MET A 19 9.349 3.656 -2.275 1.00 0.00 C ATOM 0 H MET A 19 13.020 1.538 -6.403 1.00 0.00 H new ATOM 0 HA MET A 19 11.067 0.656 -4.357 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.443 3.354 -5.708 1.00 0.00 H new ATOM 0 HB3 MET A 19 9.998 2.919 -4.816 1.00 0.00 H new ATOM 0 HG2 MET A 19 11.811 2.321 -2.923 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.755 3.502 -3.809 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.634 4.377 -1.879 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.914 3.151 -3.138 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.587 2.921 -1.506 1.00 0.00 H new ATOM 244 N VAL A 20 9.224 0.302 -6.029 1.00 0.00 N ATOM 245 CA VAL A 20 8.259 -0.141 -7.029 1.00 0.00 C ATOM 246 C VAL A 20 6.997 0.713 -6.990 1.00 0.00 C ATOM 247 O VAL A 20 6.174 0.583 -6.085 1.00 0.00 O ATOM 248 CB VAL A 20 7.873 -1.617 -6.822 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.323 -1.834 -5.420 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.865 -2.057 -7.873 1.00 0.00 C ATOM 0 H VAL A 20 8.927 0.159 -5.064 1.00 0.00 H new ATOM 0 HA VAL A 20 8.739 -0.032 -8.002 1.00 0.00 H new ATOM 0 HB VAL A 20 8.769 -2.227 -6.933 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.056 -2.883 -5.292 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.081 -1.561 -4.686 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.438 -1.214 -5.276 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.604 -3.103 -7.711 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.968 -1.443 -7.796 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.300 -1.941 -8.866 1.00 0.00 H new ATOM 260 N GLY A 21 6.850 1.589 -7.980 1.00 0.00 N ATOM 261 CA GLY A 21 5.685 2.452 -8.041 1.00 0.00 C ATOM 262 C GLY A 21 4.398 1.675 -8.241 1.00 0.00 C ATOM 263 O GLY A 21 4.273 0.900 -9.190 1.00 0.00 O ATOM 0 H GLY A 21 7.517 1.716 -8.741 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.617 3.031 -7.120 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.806 3.164 -8.857 1.00 0.00 H new ATOM 267 N CYS A 22 3.440 1.881 -7.344 1.00 0.00 N ATOM 268 CA CYS A 22 2.156 1.194 -7.424 1.00 0.00 C ATOM 269 C CYS A 22 1.554 1.327 -8.820 1.00 0.00 C ATOM 270 O CYS A 22 1.528 2.416 -9.395 1.00 0.00 O ATOM 271 CB CYS A 22 1.187 1.756 -6.383 1.00 0.00 C ATOM 272 SG CYS A 22 -0.397 0.862 -6.283 1.00 0.00 S ATOM 0 H CYS A 22 3.528 2.518 -6.553 1.00 0.00 H new ATOM 0 HA CYS A 22 2.325 0.137 -7.219 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.668 1.733 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.988 2.802 -6.615 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.629 0.526 -5.049 1.00 0.00 H new ATOM 277 N ASP A 23 1.071 0.213 -9.359 1.00 0.00 N ATOM 278 CA ASP A 23 0.467 0.205 -10.686 1.00 0.00 C ATOM 279 C ASP A 23 -0.652 1.237 -10.781 1.00 0.00 C ATOM 280 O ASP A 23 -0.967 1.727 -11.864 1.00 0.00 O ATOM 281 CB ASP A 23 -0.077 -1.187 -11.013 1.00 0.00 C ATOM 282 CG ASP A 23 0.951 -2.063 -11.702 1.00 0.00 C ATOM 283 OD1 ASP A 23 2.160 -1.794 -11.546 1.00 0.00 O ATOM 284 OD2 ASP A 23 0.546 -3.018 -12.398 1.00 0.00 O ATOM 0 H ASP A 23 1.086 -0.696 -8.897 1.00 0.00 H new ATOM 0 HA ASP A 23 1.238 0.465 -11.411 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.405 -1.671 -10.093 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.955 -1.090 -11.652 1.00 0.00 H new ATOM 289 N ASN A 24 -1.248 1.562 -9.638 1.00 0.00 N ATOM 290 CA ASN A 24 -2.334 2.535 -9.592 1.00 0.00 C ATOM 291 C ASN A 24 -1.796 3.937 -9.322 1.00 0.00 C ATOM 292 O ASN A 24 -1.435 4.267 -8.193 1.00 0.00 O ATOM 293 CB ASN A 24 -3.348 2.149 -8.514 1.00 0.00 C ATOM 294 CG ASN A 24 -4.647 2.922 -8.638 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.083 3.250 -9.742 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.271 3.215 -7.504 1.00 0.00 N ATOM 0 H ASN A 24 -0.998 1.166 -8.732 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.830 2.536 -10.563 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.556 1.081 -8.581 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.914 2.328 -7.530 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.150 3.733 -7.524 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.872 2.922 -6.612 1.00 0.00 H new ATOM 303 N GLN A 25 -1.747 4.758 -10.367 1.00 0.00 N ATOM 304 CA GLN A 25 -1.254 6.124 -10.242 1.00 0.00 C ATOM 305 C GLN A 25 -2.006 6.877 -9.150 1.00 0.00 C ATOM 306 O GLN A 25 -1.442 7.737 -8.473 1.00 0.00 O ATOM 307 CB GLN A 25 -1.392 6.862 -11.575 1.00 0.00 C ATOM 308 CG GLN A 25 -1.628 8.356 -11.421 1.00 0.00 C ATOM 309 CD GLN A 25 -1.065 9.158 -12.577 1.00 0.00 C ATOM 310 OE1 GLN A 25 0.008 9.753 -12.471 1.00 0.00 O ATOM 311 NE2 GLN A 25 -1.787 9.178 -13.691 1.00 0.00 N ATOM 0 H GLN A 25 -2.043 4.501 -11.309 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.200 6.079 -9.967 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.488 6.704 -12.164 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.219 6.428 -12.137 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.699 8.544 -11.340 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.173 8.698 -10.491 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.671 8.671 -13.735 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.458 9.701 -14.503 1.00 0.00 H new ATOM 320 N ASP A 26 -3.283 6.548 -8.984 1.00 0.00 N ATOM 321 CA ASP A 26 -4.113 7.193 -7.973 1.00 0.00 C ATOM 322 C ASP A 26 -3.530 6.987 -6.578 1.00 0.00 C ATOM 323 O ASP A 26 -3.812 7.753 -5.656 1.00 0.00 O ATOM 324 CB ASP A 26 -5.540 6.645 -8.028 1.00 0.00 C ATOM 325 CG ASP A 26 -6.109 6.653 -9.434 1.00 0.00 C ATOM 326 OD1 ASP A 26 -5.931 7.667 -10.139 1.00 0.00 O ATOM 327 OD2 ASP A 26 -6.733 5.645 -9.827 1.00 0.00 O ATOM 0 H ASP A 26 -3.765 5.839 -9.536 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.134 8.262 -8.184 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.550 5.626 -7.641 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.180 7.240 -7.377 1.00 0.00 H new ATOM 332 N CYS A 27 -2.715 5.948 -6.431 1.00 0.00 N ATOM 333 CA CYS A 27 -2.092 5.639 -5.149 1.00 0.00 C ATOM 334 C CYS A 27 -1.445 6.882 -4.546 1.00 0.00 C ATOM 335 O CYS A 27 -0.741 7.635 -5.219 1.00 0.00 O ATOM 336 CB CYS A 27 -1.045 4.537 -5.320 1.00 0.00 C ATOM 337 SG CYS A 27 -0.661 3.632 -3.786 1.00 0.00 S ATOM 0 H CYS A 27 -2.470 5.305 -7.184 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.869 5.290 -4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.398 3.828 -6.069 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.127 4.979 -5.708 1.00 0.00 H new ATOM 0 HG CYS A 27 0.619 3.414 -3.720 1.00 0.00 H new ATOM 342 N PRO A 28 -1.689 7.104 -3.245 1.00 0.00 N ATOM 343 CA PRO A 28 -1.139 8.254 -2.522 1.00 0.00 C ATOM 344 C PRO A 28 0.369 8.146 -2.321 1.00 0.00 C ATOM 345 O PRO A 28 1.047 9.147 -2.089 1.00 0.00 O ATOM 346 CB PRO A 28 -1.862 8.203 -1.174 1.00 0.00 C ATOM 347 CG PRO A 28 -2.241 6.773 -1.000 1.00 0.00 C ATOM 348 CD PRO A 28 -2.519 6.248 -2.381 1.00 0.00 C ATOM 0 HA PRO A 28 -1.287 9.186 -3.067 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.215 8.542 -0.365 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.740 8.848 -1.171 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.438 6.211 -0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.119 6.677 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.245 5.197 -2.474 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.576 6.325 -2.635 1.00 0.00 H new ATOM 356 N ILE A 29 0.887 6.926 -2.413 1.00 0.00 N ATOM 357 CA ILE A 29 2.315 6.688 -2.243 1.00 0.00 C ATOM 358 C ILE A 29 2.988 6.404 -3.582 1.00 0.00 C ATOM 359 O ILE A 29 4.044 6.958 -3.886 1.00 0.00 O ATOM 360 CB ILE A 29 2.580 5.510 -1.287 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.801 5.697 0.016 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.070 5.382 -1.005 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.904 4.517 0.956 1.00 0.00 C ATOM 0 H ILE A 29 0.339 6.087 -2.604 1.00 0.00 H new ATOM 0 HA ILE A 29 2.737 7.596 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 29 2.239 4.591 -1.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.167 6.589 0.524 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.751 5.873 -0.220 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.242 4.545 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.604 5.208 -1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.434 6.301 -0.545 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.328 4.719 1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.510 3.626 0.466 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.948 4.354 1.222 1.00 0.00 H new ATOM 375 N GLU A 30 2.368 5.538 -4.377 1.00 0.00 N ATOM 376 CA GLU A 30 2.907 5.181 -5.684 1.00 0.00 C ATOM 377 C GLU A 30 4.410 4.930 -5.602 1.00 0.00 C ATOM 378 O GLU A 30 5.131 5.088 -6.588 1.00 0.00 O ATOM 379 CB GLU A 30 2.619 6.289 -6.699 1.00 0.00 C ATOM 380 CG GLU A 30 2.780 5.847 -8.144 1.00 0.00 C ATOM 381 CD GLU A 30 3.210 6.979 -9.056 1.00 0.00 C ATOM 382 OE1 GLU A 30 4.432 7.203 -9.187 1.00 0.00 O ATOM 383 OE2 GLU A 30 2.327 7.642 -9.638 1.00 0.00 O ATOM 0 H GLU A 30 1.493 5.071 -4.139 1.00 0.00 H new ATOM 0 HA GLU A 30 2.420 4.263 -6.011 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.602 6.651 -6.550 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.288 7.128 -6.508 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.516 5.045 -8.195 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.836 5.436 -8.502 1.00 0.00 H new ATOM 390 N TRP A 31 4.875 4.539 -4.422 1.00 0.00 N ATOM 391 CA TRP A 31 6.292 4.267 -4.210 1.00 0.00 C ATOM 392 C TRP A 31 6.509 3.473 -2.927 1.00 0.00 C ATOM 393 O TRP A 31 6.380 4.008 -1.825 1.00 0.00 O ATOM 394 CB TRP A 31 7.082 5.576 -4.154 1.00 0.00 C ATOM 395 CG TRP A 31 7.129 6.297 -5.467 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.354 7.355 -5.849 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.995 6.013 -6.571 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.686 7.745 -7.124 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.691 6.938 -7.589 1.00 0.00 C ATOM 400 CE3 TRP A 31 9.000 5.068 -6.798 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.355 6.943 -8.812 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.658 5.075 -8.013 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.334 6.007 -9.007 1.00 0.00 C ATOM 0 H TRP A 31 4.292 4.403 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 31 6.650 3.670 -5.049 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.636 6.230 -3.404 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.100 5.364 -3.827 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.592 7.817 -5.239 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.254 8.511 -7.641 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.257 4.346 -6.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.106 7.660 -9.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.436 4.349 -8.199 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.867 5.987 -9.946 1.00 0.00 H new ATOM 414 N PHE A 32 6.838 2.194 -3.075 1.00 0.00 N ATOM 415 CA PHE A 32 7.072 1.326 -1.927 1.00 0.00 C ATOM 416 C PHE A 32 8.406 0.597 -2.058 1.00 0.00 C ATOM 417 O PHE A 32 8.852 0.291 -3.164 1.00 0.00 O ATOM 418 CB PHE A 32 5.935 0.312 -1.788 1.00 0.00 C ATOM 419 CG PHE A 32 4.576 0.944 -1.693 1.00 0.00 C ATOM 420 CD1 PHE A 32 3.975 1.498 -2.812 1.00 0.00 C ATOM 421 CD2 PHE A 32 3.898 0.984 -0.485 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.725 2.080 -2.728 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.647 1.564 -0.395 1.00 0.00 C ATOM 424 CZ PHE A 32 2.060 2.114 -1.518 1.00 0.00 C ATOM 0 H PHE A 32 6.949 1.735 -3.979 1.00 0.00 H new ATOM 0 HA PHE A 32 7.106 1.949 -1.033 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.954 -0.363 -2.644 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.107 -0.295 -0.899 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.490 1.474 -3.761 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.353 0.557 0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.268 2.508 -3.608 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.129 1.587 0.552 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.083 2.570 -1.450 1.00 0.00 H new ATOM 434 N HIS A 33 9.038 0.324 -0.921 1.00 0.00 N ATOM 435 CA HIS A 33 10.321 -0.370 -0.908 1.00 0.00 C ATOM 436 C HIS A 33 10.143 -1.850 -1.229 1.00 0.00 C ATOM 437 O HIS A 33 9.073 -2.419 -1.008 1.00 0.00 O ATOM 438 CB HIS A 33 10.998 -0.209 0.454 1.00 0.00 C ATOM 439 CG HIS A 33 11.189 1.219 0.863 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.387 2.334 0.121 1.00 0.00 N flip ATOM 441 CD2 HIS A 33 11.190 1.631 2.179 1.00 0.00 C flip ATOM 442 CE1 HIS A 33 11.502 3.388 0.994 1.00 0.00 C flip ATOM 443 NE2 HIS A 33 11.379 2.937 2.229 1.00 0.00 N flip ATOM 0 H HIS A 33 8.683 0.572 0.002 1.00 0.00 H new ATOM 0 HA HIS A 33 10.954 0.075 -1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.400 -0.718 1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 33 11.969 -0.704 0.429 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.057 0.986 3.035 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.666 4.418 0.716 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.423 3.501 3.077 1.00 0.00 H new ATOM 451 N TYR A 34 11.196 -2.468 -1.753 1.00 0.00 N ATOM 452 CA TYR A 34 11.154 -3.882 -2.108 1.00 0.00 C ATOM 453 C TYR A 34 11.132 -4.757 -0.858 1.00 0.00 C ATOM 454 O TYR A 34 10.432 -5.766 -0.805 1.00 0.00 O ATOM 455 CB TYR A 34 12.357 -4.247 -2.979 1.00 0.00 C ATOM 456 CG TYR A 34 12.167 -3.917 -4.442 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.411 -2.819 -4.835 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.746 -4.702 -5.432 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.235 -2.515 -6.171 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.576 -4.404 -6.770 1.00 0.00 C ATOM 461 CZ TYR A 34 11.819 -3.310 -7.134 1.00 0.00 C ATOM 462 OH TYR A 34 11.647 -3.009 -8.466 1.00 0.00 O ATOM 0 H TYR A 34 12.089 -2.012 -1.941 1.00 0.00 H new ATOM 0 HA TYR A 34 10.239 -4.062 -2.672 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.237 -3.721 -2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.557 -5.314 -2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 34 10.953 -2.193 -4.083 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.339 -5.560 -5.150 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.643 -1.659 -6.460 1.00 0.00 H new ATOM 0 HE2 TYR A 34 13.033 -5.024 -7.527 1.00 0.00 H new ATOM 0 HH TYR A 34 12.124 -3.666 -9.014 1.00 0.00 H new ATOM 472 N GLY A 35 11.907 -4.360 0.148 1.00 0.00 N ATOM 473 CA GLY A 35 11.963 -5.118 1.384 1.00 0.00 C ATOM 474 C GLY A 35 10.712 -4.951 2.224 1.00 0.00 C ATOM 475 O GLY A 35 10.371 -5.823 3.023 1.00 0.00 O ATOM 0 H GLY A 35 12.496 -3.528 0.128 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.103 -6.174 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.830 -4.800 1.962 1.00 0.00 H new ATOM 479 N CYS A 36 10.027 -3.826 2.044 1.00 0.00 N ATOM 480 CA CYS A 36 8.808 -3.546 2.793 1.00 0.00 C ATOM 481 C CYS A 36 7.628 -4.329 2.224 1.00 0.00 C ATOM 482 O CYS A 36 6.798 -4.850 2.969 1.00 0.00 O ATOM 483 CB CYS A 36 8.500 -2.047 2.764 1.00 0.00 C ATOM 484 SG CYS A 36 9.431 -1.074 3.991 1.00 0.00 S ATOM 0 H CYS A 36 10.296 -3.094 1.386 1.00 0.00 H new ATOM 0 HA CYS A 36 8.966 -3.859 3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.718 -1.661 1.768 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.433 -1.903 2.935 1.00 0.00 H new ATOM 0 HG CYS A 36 9.164 0.189 3.836 1.00 0.00 H new ATOM 489 N VAL A 37 7.561 -4.408 0.899 1.00 0.00 N ATOM 490 CA VAL A 37 6.484 -5.129 0.230 1.00 0.00 C ATOM 491 C VAL A 37 6.881 -6.574 -0.050 1.00 0.00 C ATOM 492 O VAL A 37 6.027 -7.434 -0.261 1.00 0.00 O ATOM 493 CB VAL A 37 6.094 -4.449 -1.096 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.825 -2.968 -0.879 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.181 -4.654 -2.140 1.00 0.00 C ATOM 0 H VAL A 37 8.239 -3.982 0.268 1.00 0.00 H new ATOM 0 HA VAL A 37 5.627 -5.115 0.903 1.00 0.00 H new ATOM 0 HB VAL A 37 5.177 -4.910 -1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.551 -2.505 -1.827 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.009 -2.847 -0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.722 -2.489 -0.487 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.889 -4.167 -3.070 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.115 -4.222 -1.782 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.319 -5.721 -2.317 1.00 0.00 H new ATOM 505 N GLY A 38 8.185 -6.835 -0.050 1.00 0.00 N ATOM 506 CA GLY A 38 8.673 -8.177 -0.305 1.00 0.00 C ATOM 507 C GLY A 38 8.797 -8.478 -1.785 1.00 0.00 C ATOM 508 O GLY A 38 8.025 -9.267 -2.333 1.00 0.00 O ATOM 0 H GLY A 38 8.912 -6.140 0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.646 -8.303 0.171 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.998 -8.899 0.154 1.00 0.00 H new ATOM 512 N LEU A 39 9.769 -7.848 -2.436 1.00 0.00 N ATOM 513 CA LEU A 39 9.990 -8.051 -3.864 1.00 0.00 C ATOM 514 C LEU A 39 11.467 -8.294 -4.156 1.00 0.00 C ATOM 515 O LEU A 39 12.219 -7.358 -4.434 1.00 0.00 O ATOM 516 CB LEU A 39 9.494 -6.840 -4.654 1.00 0.00 C ATOM 517 CG LEU A 39 8.003 -6.824 -4.994 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.619 -5.507 -5.650 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.651 -7.996 -5.899 1.00 0.00 C ATOM 0 H LEU A 39 10.416 -7.193 -1.998 1.00 0.00 H new ATOM 0 HA LEU A 39 9.428 -8.932 -4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.726 -5.940 -4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.059 -6.782 -5.584 1.00 0.00 H new ATOM 0 HG LEU A 39 7.437 -6.923 -4.068 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.555 -5.514 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.835 -4.684 -4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.192 -5.377 -6.568 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.586 -7.969 -6.131 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.226 -7.928 -6.823 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.889 -8.931 -5.392 1.00 0.00 H new ATOM 531 N THR A 40 11.878 -9.557 -4.095 1.00 0.00 N ATOM 532 CA THR A 40 13.265 -9.923 -4.354 1.00 0.00 C ATOM 533 C THR A 40 13.758 -9.315 -5.662 1.00 0.00 C ATOM 534 O THR A 40 14.921 -8.931 -5.778 1.00 0.00 O ATOM 535 CB THR A 40 13.440 -11.452 -4.413 1.00 0.00 C ATOM 536 OG1 THR A 40 12.718 -11.986 -5.528 1.00 0.00 O ATOM 537 CG2 THR A 40 12.952 -12.103 -3.127 1.00 0.00 C ATOM 0 H THR A 40 11.270 -10.344 -3.868 1.00 0.00 H new ATOM 0 HA THR A 40 13.857 -9.529 -3.528 1.00 0.00 H new ATOM 0 HB THR A 40 14.502 -11.669 -4.531 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.836 -12.958 -5.559 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.086 -13.183 -3.192 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.525 -11.717 -2.284 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.896 -11.876 -2.983 1.00 0.00 H new ATOM 545 N GLU A 41 12.866 -9.232 -6.644 1.00 0.00 N ATOM 546 CA GLU A 41 13.213 -8.671 -7.945 1.00 0.00 C ATOM 547 C GLU A 41 12.024 -7.933 -8.554 1.00 0.00 C ATOM 548 O GLU A 41 10.957 -7.845 -7.946 1.00 0.00 O ATOM 549 CB GLU A 41 13.682 -9.776 -8.893 1.00 0.00 C ATOM 550 CG GLU A 41 12.544 -10.532 -9.557 1.00 0.00 C ATOM 551 CD GLU A 41 12.908 -11.967 -9.882 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.839 -12.502 -9.243 1.00 0.00 O ATOM 553 OE2 GLU A 41 12.264 -12.556 -10.775 1.00 0.00 O ATOM 0 H GLU A 41 11.899 -9.546 -6.564 1.00 0.00 H new ATOM 0 HA GLU A 41 14.025 -7.958 -7.800 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.314 -9.337 -9.665 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.300 -10.481 -8.338 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.674 -10.522 -8.900 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.257 -10.017 -10.474 1.00 0.00 H new ATOM 560 N ALA A 42 12.217 -7.405 -9.758 1.00 0.00 N ATOM 561 CA ALA A 42 11.161 -6.677 -10.450 1.00 0.00 C ATOM 562 C ALA A 42 10.001 -7.600 -10.809 1.00 0.00 C ATOM 563 O ALA A 42 10.184 -8.668 -11.393 1.00 0.00 O ATOM 564 CB ALA A 42 11.713 -6.010 -11.701 1.00 0.00 C ATOM 0 H ALA A 42 13.095 -7.468 -10.274 1.00 0.00 H new ATOM 0 HA ALA A 42 10.783 -5.907 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.914 -5.470 -12.208 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.503 -5.312 -11.423 1.00 0.00 H new ATOM 0 HB3 ALA A 42 12.119 -6.769 -12.369 1.00 0.00 H new ATOM 570 N PRO A 43 8.778 -7.181 -10.450 1.00 0.00 N ATOM 571 CA PRO A 43 7.564 -7.956 -10.724 1.00 0.00 C ATOM 572 C PRO A 43 7.223 -7.994 -12.209 1.00 0.00 C ATOM 573 O PRO A 43 6.534 -7.112 -12.721 1.00 0.00 O ATOM 574 CB PRO A 43 6.481 -7.206 -9.945 1.00 0.00 C ATOM 575 CG PRO A 43 6.989 -5.810 -9.840 1.00 0.00 C ATOM 576 CD PRO A 43 8.486 -5.919 -9.750 1.00 0.00 C ATOM 0 HA PRO A 43 7.673 -9.000 -10.431 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.523 -7.241 -10.465 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.325 -7.646 -8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.692 -5.221 -10.708 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.581 -5.311 -8.961 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.980 -5.072 -10.226 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.826 -5.946 -8.715 1.00 0.00 H new ATOM 584 N LYS A 44 7.710 -9.021 -12.898 1.00 0.00 N ATOM 585 CA LYS A 44 7.455 -9.175 -14.325 1.00 0.00 C ATOM 586 C LYS A 44 6.035 -8.742 -14.674 1.00 0.00 C ATOM 587 O LYS A 44 5.826 -7.938 -15.581 1.00 0.00 O ATOM 588 CB LYS A 44 7.675 -10.629 -14.749 1.00 0.00 C ATOM 589 CG LYS A 44 9.098 -10.925 -15.190 1.00 0.00 C ATOM 590 CD LYS A 44 9.355 -12.420 -15.279 1.00 0.00 C ATOM 591 CE LYS A 44 8.716 -13.022 -16.521 1.00 0.00 C ATOM 592 NZ LYS A 44 7.257 -13.257 -16.336 1.00 0.00 N ATOM 0 H LYS A 44 8.284 -9.759 -12.490 1.00 0.00 H new ATOM 0 HA LYS A 44 8.154 -8.536 -14.865 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.418 -11.284 -13.917 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.993 -10.868 -15.565 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.282 -10.465 -16.161 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.799 -10.476 -14.486 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.429 -12.605 -15.295 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.960 -12.912 -14.390 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.872 -12.355 -17.369 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.208 -13.964 -16.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.015 -14.213 -16.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.016 -13.167 -15.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.720 -12.555 -16.884 1.00 0.00 H new ATOM 606 N GLY A 45 5.061 -9.281 -13.947 1.00 0.00 N ATOM 607 CA GLY A 45 3.673 -8.937 -14.195 1.00 0.00 C ATOM 608 C GLY A 45 3.256 -7.663 -13.488 1.00 0.00 C ATOM 609 O GLY A 45 4.101 -6.862 -13.086 1.00 0.00 O ATOM 0 H GLY A 45 5.208 -9.950 -13.191 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.517 -8.821 -15.268 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.034 -9.757 -13.866 1.00 0.00 H new ATOM 613 N LYS A 46 1.950 -7.472 -13.336 1.00 0.00 N ATOM 614 CA LYS A 46 1.421 -6.286 -12.673 1.00 0.00 C ATOM 615 C LYS A 46 1.549 -6.407 -11.158 1.00 0.00 C ATOM 616 O LYS A 46 1.297 -7.468 -10.588 1.00 0.00 O ATOM 617 CB LYS A 46 -0.045 -6.073 -13.057 1.00 0.00 C ATOM 618 CG LYS A 46 -0.250 -5.765 -14.530 1.00 0.00 C ATOM 619 CD LYS A 46 0.069 -4.313 -14.845 1.00 0.00 C ATOM 620 CE LYS A 46 0.043 -4.049 -16.343 1.00 0.00 C ATOM 621 NZ LYS A 46 1.374 -4.277 -16.969 1.00 0.00 N ATOM 0 H LYS A 46 1.238 -8.124 -13.663 1.00 0.00 H new ATOM 0 HA LYS A 46 2.005 -5.426 -13.001 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.613 -6.967 -12.799 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.452 -5.254 -12.463 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.385 -6.417 -15.131 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.282 -5.980 -14.808 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.652 -3.665 -14.348 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.052 -4.061 -14.447 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.696 -4.698 -16.813 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.273 -3.022 -16.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.315 -4.087 -17.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.074 -3.640 -16.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.665 -5.264 -16.817 1.00 0.00 H new ATOM 635 N TRP A 47 1.940 -5.314 -10.513 1.00 0.00 N ATOM 636 CA TRP A 47 2.100 -5.298 -9.063 1.00 0.00 C ATOM 637 C TRP A 47 1.251 -4.199 -8.435 1.00 0.00 C ATOM 638 O TRP A 47 1.105 -3.114 -8.999 1.00 0.00 O ATOM 639 CB TRP A 47 3.570 -5.098 -8.694 1.00 0.00 C ATOM 640 CG TRP A 47 3.813 -5.078 -7.215 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.034 -6.156 -6.406 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.859 -3.924 -6.369 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.213 -5.742 -5.108 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.112 -4.377 -5.060 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.714 -2.552 -6.591 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.220 -3.505 -3.979 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.821 -1.688 -5.518 1.00 0.00 C ATOM 648 CH2 TRP A 47 4.073 -2.167 -4.225 1.00 0.00 C ATOM 0 H TRP A 47 2.152 -4.427 -10.971 1.00 0.00 H new ATOM 0 HA TRP A 47 1.763 -6.259 -8.674 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.162 -5.897 -9.142 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.921 -4.161 -9.126 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.064 -7.183 -6.738 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.392 -6.352 -4.310 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.522 -2.173 -7.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.413 -3.872 -2.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.709 -0.626 -5.678 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.153 -1.466 -3.407 1.00 0.00 H new ATOM 659 N TYR A 48 0.692 -4.485 -7.264 1.00 0.00 N ATOM 660 CA TYR A 48 -0.145 -3.521 -6.560 1.00 0.00 C ATOM 661 C TYR A 48 0.204 -3.479 -5.075 1.00 0.00 C ATOM 662 O TYR A 48 0.107 -4.486 -4.373 1.00 0.00 O ATOM 663 CB TYR A 48 -1.623 -3.871 -6.738 1.00 0.00 C ATOM 664 CG TYR A 48 -2.105 -3.754 -8.166 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.342 -2.511 -8.740 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.324 -4.886 -8.941 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.783 -2.399 -10.045 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.764 -4.784 -10.247 1.00 0.00 C ATOM 669 CZ TYR A 48 -2.992 -3.538 -10.794 1.00 0.00 C ATOM 670 OH TYR A 48 -3.431 -3.432 -12.094 1.00 0.00 O ATOM 0 H TYR A 48 0.804 -5.377 -6.782 1.00 0.00 H new ATOM 0 HA TYR A 48 0.042 -2.536 -6.987 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.791 -4.890 -6.389 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.222 -3.215 -6.106 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.179 -1.617 -8.156 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.147 -5.863 -8.515 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.963 -1.425 -10.476 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.928 -5.674 -10.836 1.00 0.00 H new ATOM 0 HH TYR A 48 -3.527 -4.327 -12.481 1.00 0.00 H new ATOM 680 N CYS A 49 0.611 -2.306 -4.603 1.00 0.00 N ATOM 681 CA CYS A 49 0.975 -2.129 -3.202 1.00 0.00 C ATOM 682 C CYS A 49 -0.050 -2.792 -2.286 1.00 0.00 C ATOM 683 O CYS A 49 -1.209 -2.991 -2.651 1.00 0.00 O ATOM 684 CB CYS A 49 1.087 -0.641 -2.866 1.00 0.00 C ATOM 685 SG CYS A 49 -0.515 0.185 -2.603 1.00 0.00 S ATOM 0 H CYS A 49 0.697 -1.463 -5.170 1.00 0.00 H new ATOM 0 HA CYS A 49 1.942 -2.605 -3.041 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.694 -0.527 -1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.616 -0.136 -3.674 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.456 1.402 -3.058 1.00 0.00 H new ATOM 690 N PRO A 50 0.386 -3.142 -1.067 1.00 0.00 N ATOM 691 CA PRO A 50 -0.478 -3.787 -0.073 1.00 0.00 C ATOM 692 C PRO A 50 -1.542 -2.841 0.472 1.00 0.00 C ATOM 693 O PRO A 50 -2.469 -3.266 1.161 1.00 0.00 O ATOM 694 CB PRO A 50 0.498 -4.190 1.036 1.00 0.00 C ATOM 695 CG PRO A 50 1.636 -3.238 0.904 1.00 0.00 C ATOM 696 CD PRO A 50 1.754 -2.935 -0.564 1.00 0.00 C ATOM 0 HA PRO A 50 -1.033 -4.624 -0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 50 0.033 -4.117 2.019 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.829 -5.222 0.916 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.453 -2.329 1.477 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.558 -3.676 1.287 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.096 -1.915 -0.737 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.467 -3.597 -1.055 1.00 0.00 H new ATOM 704 N GLN A 51 -1.402 -1.557 0.158 1.00 0.00 N ATOM 705 CA GLN A 51 -2.353 -0.551 0.617 1.00 0.00 C ATOM 706 C GLN A 51 -3.588 -0.521 -0.277 1.00 0.00 C ATOM 707 O GLN A 51 -4.689 -0.207 0.177 1.00 0.00 O ATOM 708 CB GLN A 51 -1.694 0.829 0.643 1.00 0.00 C ATOM 709 CG GLN A 51 -1.021 1.157 1.966 1.00 0.00 C ATOM 710 CD GLN A 51 -1.024 2.643 2.269 1.00 0.00 C ATOM 711 OE1 GLN A 51 -0.588 3.445 1.305 1.00 0.00 O flip ATOM 712 NE2 GLN A 51 -1.413 3.065 3.358 1.00 0.00 N flip ATOM 0 H GLN A 51 -0.640 -1.189 -0.412 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.665 -0.816 1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.954 0.884 -0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.448 1.587 0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.530 0.625 2.770 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.007 0.796 1.946 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.740 2.412 4.071 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.408 4.067 3.548 1.00 0.00 H new ATOM 721 N CYS A 52 -3.399 -0.851 -1.550 1.00 0.00 N ATOM 722 CA CYS A 52 -4.497 -0.861 -2.509 1.00 0.00 C ATOM 723 C CYS A 52 -5.212 -2.209 -2.503 1.00 0.00 C ATOM 724 O CYS A 52 -6.416 -2.286 -2.254 1.00 0.00 O ATOM 725 CB CYS A 52 -3.977 -0.554 -3.915 1.00 0.00 C ATOM 726 SG CYS A 52 -3.623 1.209 -4.208 1.00 0.00 S ATOM 0 H CYS A 52 -2.495 -1.115 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.209 -0.090 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.068 -1.130 -4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.713 -0.892 -4.645 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.536 1.322 -4.913 1.00 0.00 H new ATOM 731 N THR A 53 -4.462 -3.272 -2.778 1.00 0.00 N ATOM 732 CA THR A 53 -5.022 -4.617 -2.805 1.00 0.00 C ATOM 733 C THR A 53 -5.942 -4.853 -1.612 1.00 0.00 C ATOM 734 O THR A 53 -6.940 -5.565 -1.718 1.00 0.00 O ATOM 735 CB THR A 53 -3.915 -5.687 -2.805 1.00 0.00 C ATOM 736 OG1 THR A 53 -2.994 -5.439 -3.873 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.508 -7.080 -2.953 1.00 0.00 C ATOM 0 H THR A 53 -3.464 -3.227 -2.985 1.00 0.00 H new ATOM 0 HA THR A 53 -5.598 -4.701 -3.727 1.00 0.00 H new ATOM 0 HB THR A 53 -3.389 -5.633 -1.852 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.342 -4.763 -3.593 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.707 -7.819 -2.950 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.186 -7.277 -2.122 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.057 -7.144 -3.892 1.00 0.00 H new ATOM 745 N ALA A 54 -5.599 -4.251 -0.478 1.00 0.00 N ATOM 746 CA ALA A 54 -6.396 -4.395 0.734 1.00 0.00 C ATOM 747 C ALA A 54 -7.703 -3.617 0.627 1.00 0.00 C ATOM 748 O ALA A 54 -8.755 -4.091 1.054 1.00 0.00 O ATOM 749 CB ALA A 54 -5.601 -3.931 1.946 1.00 0.00 C ATOM 0 H ALA A 54 -4.775 -3.659 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.641 -5.450 0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.208 -4.044 2.844 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.697 -4.533 2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.327 -2.883 1.822 1.00 0.00 H new ATOM 755 N ALA A 55 -7.629 -2.420 0.054 1.00 0.00 N ATOM 756 CA ALA A 55 -8.807 -1.577 -0.110 1.00 0.00 C ATOM 757 C ALA A 55 -9.738 -2.138 -1.180 1.00 0.00 C ATOM 758 O ALA A 55 -10.942 -2.266 -0.962 1.00 0.00 O ATOM 759 CB ALA A 55 -8.394 -0.155 -0.460 1.00 0.00 C ATOM 0 H ALA A 55 -6.765 -2.012 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.349 -1.564 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.284 0.463 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.775 0.251 0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.827 -0.159 -1.391 1.00 0.00 H new ATOM 765 N MET A 56 -9.172 -2.470 -2.335 1.00 0.00 N ATOM 766 CA MET A 56 -9.953 -3.018 -3.439 1.00 0.00 C ATOM 767 C MET A 56 -10.689 -4.283 -3.009 1.00 0.00 C ATOM 768 O MET A 56 -11.836 -4.508 -3.395 1.00 0.00 O ATOM 769 CB MET A 56 -9.046 -3.322 -4.632 1.00 0.00 C ATOM 770 CG MET A 56 -8.335 -2.097 -5.183 1.00 0.00 C ATOM 771 SD MET A 56 -7.624 -2.382 -6.816 1.00 0.00 S ATOM 772 CE MET A 56 -5.917 -2.716 -6.388 1.00 0.00 C ATOM 0 H MET A 56 -8.176 -2.370 -2.532 1.00 0.00 H new ATOM 0 HA MET A 56 -10.691 -2.272 -3.734 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.302 -4.060 -4.333 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.642 -3.773 -5.425 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.039 -1.267 -5.238 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.545 -1.800 -4.494 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.298 -1.864 -6.669 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.837 -2.884 -5.314 1.00 0.00 H new ATOM 0 HE3 MET A 56 -5.575 -3.604 -6.920 1.00 0.00 H new ATOM 782 N LYS A 57 -10.022 -5.106 -2.207 1.00 0.00 N ATOM 783 CA LYS A 57 -10.612 -6.349 -1.723 1.00 0.00 C ATOM 784 C LYS A 57 -11.776 -6.066 -0.779 1.00 0.00 C ATOM 785 O LYS A 57 -12.834 -6.687 -0.880 1.00 0.00 O ATOM 786 CB LYS A 57 -9.556 -7.194 -1.009 1.00 0.00 C ATOM 787 CG LYS A 57 -8.744 -8.072 -1.945 1.00 0.00 C ATOM 788 CD LYS A 57 -8.029 -9.181 -1.191 1.00 0.00 C ATOM 789 CE LYS A 57 -6.956 -9.835 -2.048 1.00 0.00 C ATOM 790 NZ LYS A 57 -7.533 -10.824 -3.000 1.00 0.00 N ATOM 0 H LYS A 57 -9.072 -4.935 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.990 -6.902 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.880 -6.533 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.048 -7.825 -0.268 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.401 -8.508 -2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.013 -7.461 -2.475 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.576 -8.774 -0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.752 -9.933 -0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.417 -9.068 -2.604 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.230 -10.331 -1.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.770 -11.247 -3.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.026 -11.570 -2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.207 -10.346 -3.631 1.00 0.00 H new