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 46 LYS NZ :NH3+ -134:sc= 0.343 (180deg=0.00259) USER MOD Set 1.2: A 48 TYR OH : rot -30:sc= -0.656 USER MOD Set 2.1: A 9 CYS SG : rot 60:sc= 0.401 USER MOD Set 2.2: A 11 CYS SG : rot -70:sc= -0.253 USER MOD Set 2.3: A 19 MET CE :methyl 162:sc= -5.81! (180deg=-3.72) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -0.68 F(o=-9.7,f=-6.3) USER MOD Set 2.5: A 36 CYS SG : rot 176:sc= 0.0559 USER MOD Set 3.1: A 22 CYS SG : rot 128:sc= 0.694 USER MOD Set 3.2: A 24 ASN :FLIP amide:sc= -1.12 F(o=-1.6!,f=-0.98) USER MOD Set 3.3: A 27 CYS SG : rot -145:sc= -0.751 USER MOD Set 3.4: A 49 CYS SG : rot -145:sc= -0.0121 USER MOD Set 3.5: A 52 CYS SG : rot 141:sc= 0.209 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 90:sc= 0.0743 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.1! C(o=-2.1!,f=-1.8!) 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+ 158:sc= -0.0504 (180deg=-0.29) USER MOD Single : A 51 GLN : amide:sc= -0.141 X(o=-0.14,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.755 11.100 3.933 1.00 0.00 N ATOM 60 CA GLY A 7 8.328 9.730 4.148 1.00 0.00 C ATOM 61 C GLY A 7 7.315 9.271 3.117 1.00 0.00 C ATOM 62 O GLY A 7 6.157 9.686 3.147 1.00 0.00 O ATOM 0 HA2 GLY A 7 9.197 9.073 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.895 9.639 5.144 1.00 0.00 H new ATOM 66 N TYR A 8 7.752 8.412 2.203 1.00 0.00 N ATOM 67 CA TYR A 8 6.877 7.899 1.156 1.00 0.00 C ATOM 68 C TYR A 8 6.424 6.477 1.473 1.00 0.00 C ATOM 69 O TYR A 8 5.249 6.233 1.747 1.00 0.00 O ATOM 70 CB TYR A 8 7.591 7.929 -0.196 1.00 0.00 C ATOM 71 CG TYR A 8 7.510 9.268 -0.894 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.374 10.302 -0.559 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.567 9.498 -1.889 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.303 11.527 -1.194 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.489 10.719 -2.530 1.00 0.00 C ATOM 76 CZ TYR A 8 7.359 11.731 -2.179 1.00 0.00 C ATOM 77 OH TYR A 8 7.284 12.949 -2.814 1.00 0.00 O ATOM 0 H TYR A 8 8.707 8.056 2.166 1.00 0.00 H new ATOM 0 HA TYR A 8 5.997 8.540 1.108 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.639 7.668 -0.050 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.159 7.165 -0.842 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.115 10.146 0.211 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.884 8.709 -2.166 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.983 12.320 -0.921 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.751 10.881 -3.302 1.00 0.00 H new ATOM 0 HH TYR A 8 6.567 12.926 -3.482 1.00 0.00 H new ATOM 87 N CYS A 9 7.367 5.541 1.435 1.00 0.00 N ATOM 88 CA CYS A 9 7.068 4.142 1.717 1.00 0.00 C ATOM 89 C CYS A 9 6.257 4.008 3.004 1.00 0.00 C ATOM 90 O CYS A 9 6.203 4.933 3.814 1.00 0.00 O ATOM 91 CB CYS A 9 8.363 3.335 1.832 1.00 0.00 C ATOM 92 SG CYS A 9 8.106 1.554 2.118 1.00 0.00 S ATOM 0 H CYS A 9 8.345 5.726 1.212 1.00 0.00 H new ATOM 0 HA CYS A 9 6.475 3.749 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.942 3.465 0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.960 3.741 2.649 1.00 0.00 H new ATOM 0 HG CYS A 9 7.426 1.050 1.131 1.00 0.00 H new ATOM 97 N ILE A 10 5.629 2.851 3.183 1.00 0.00 N ATOM 98 CA ILE A 10 4.823 2.596 4.370 1.00 0.00 C ATOM 99 C ILE A 10 5.616 2.873 5.643 1.00 0.00 C ATOM 100 O ILE A 10 5.049 3.237 6.674 1.00 0.00 O ATOM 101 CB ILE A 10 4.313 1.143 4.403 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.438 0.176 4.027 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.129 0.976 3.463 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.131 -1.267 4.361 1.00 0.00 C ATOM 0 H ILE A 10 5.663 2.076 2.521 1.00 0.00 H new ATOM 0 HA ILE A 10 3.969 3.271 4.322 1.00 0.00 H new ATOM 0 HB ILE A 10 3.984 0.912 5.416 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.635 0.259 2.958 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.350 0.474 4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.780 -0.056 3.497 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.323 1.642 3.771 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.434 1.222 2.446 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.972 -1.895 4.067 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.963 -1.364 5.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.237 -1.583 3.823 1.00 0.00 H new ATOM 116 N CYS A 11 6.931 2.701 5.563 1.00 0.00 N ATOM 117 CA CYS A 11 7.803 2.934 6.708 1.00 0.00 C ATOM 118 C CYS A 11 8.079 4.424 6.888 1.00 0.00 C ATOM 119 O CYS A 11 8.944 4.816 7.669 1.00 0.00 O ATOM 120 CB CYS A 11 9.122 2.178 6.533 1.00 0.00 C ATOM 121 SG CYS A 11 10.039 2.624 5.023 1.00 0.00 S ATOM 0 H CYS A 11 7.416 2.401 4.717 1.00 0.00 H new ATOM 0 HA CYS A 11 7.296 2.566 7.600 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.755 2.368 7.400 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.916 1.108 6.518 1.00 0.00 H new ATOM 0 HG CYS A 11 9.405 2.173 3.981 1.00 0.00 H new ATOM 126 N ASN A 12 7.335 5.250 6.158 1.00 0.00 N ATOM 127 CA ASN A 12 7.499 6.697 6.237 1.00 0.00 C ATOM 128 C ASN A 12 8.970 7.085 6.123 1.00 0.00 C ATOM 129 O ASN A 12 9.504 7.787 6.980 1.00 0.00 O ATOM 130 CB ASN A 12 6.921 7.226 7.551 1.00 0.00 C ATOM 131 CG ASN A 12 6.473 8.671 7.445 1.00 0.00 C ATOM 132 OD1 ASN A 12 7.111 9.572 7.989 1.00 0.00 O ATOM 133 ND2 ASN A 12 5.369 8.898 6.741 1.00 0.00 N ATOM 0 H ASN A 12 6.614 4.942 5.506 1.00 0.00 H new ATOM 0 HA ASN A 12 6.958 7.145 5.403 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.074 6.607 7.848 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.671 7.138 8.337 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.019 9.850 6.635 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.872 8.120 6.307 1.00 0.00 H new ATOM 140 N GLN A 13 9.618 6.623 5.058 1.00 0.00 N ATOM 141 CA GLN A 13 11.027 6.922 4.832 1.00 0.00 C ATOM 142 C GLN A 13 11.243 7.507 3.440 1.00 0.00 C ATOM 143 O GLN A 13 10.403 7.352 2.553 1.00 0.00 O ATOM 144 CB GLN A 13 11.872 5.658 5.004 1.00 0.00 C ATOM 145 CG GLN A 13 11.895 5.131 6.429 1.00 0.00 C ATOM 146 CD GLN A 13 13.030 5.713 7.248 1.00 0.00 C ATOM 147 OE1 GLN A 13 14.095 5.107 7.374 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.809 6.895 7.811 1.00 0.00 N ATOM 0 H GLN A 13 9.190 6.040 4.339 1.00 0.00 H new ATOM 0 HA GLN A 13 11.338 7.662 5.569 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.486 4.881 4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.893 5.868 4.687 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.946 5.363 6.913 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.986 4.045 6.409 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.912 7.362 7.681 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.537 7.336 8.374 1.00 0.00 H new ATOM 157 N VAL A 14 12.374 8.180 3.256 1.00 0.00 N ATOM 158 CA VAL A 14 12.701 8.788 1.972 1.00 0.00 C ATOM 159 C VAL A 14 12.680 7.754 0.853 1.00 0.00 C ATOM 160 O VAL A 14 12.788 6.553 1.101 1.00 0.00 O ATOM 161 CB VAL A 14 14.086 9.463 2.007 1.00 0.00 C ATOM 162 CG1 VAL A 14 14.047 10.717 2.866 1.00 0.00 C ATOM 163 CG2 VAL A 14 15.139 8.490 2.516 1.00 0.00 C ATOM 0 H VAL A 14 13.079 8.318 3.980 1.00 0.00 H new ATOM 0 HA VAL A 14 11.941 9.545 1.777 1.00 0.00 H new ATOM 0 HB VAL A 14 14.355 9.756 0.992 1.00 0.00 H new ATOM 0 HG11 VAL A 14 15.034 11.180 2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.322 11.419 2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.757 10.453 3.883 1.00 0.00 H new ATOM 0 HG21 VAL A 14 16.111 8.983 2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.878 8.165 3.523 1.00 0.00 H new ATOM 0 HG23 VAL A 14 15.184 7.624 1.856 1.00 0.00 H new ATOM 173 N SER A 15 12.541 8.228 -0.381 1.00 0.00 N ATOM 174 CA SER A 15 12.502 7.344 -1.540 1.00 0.00 C ATOM 175 C SER A 15 13.910 7.060 -2.054 1.00 0.00 C ATOM 176 O SER A 15 14.448 7.809 -2.869 1.00 0.00 O ATOM 177 CB SER A 15 11.656 7.964 -2.653 1.00 0.00 C ATOM 178 OG SER A 15 10.277 7.928 -2.327 1.00 0.00 O ATOM 0 H SER A 15 12.453 9.219 -0.604 1.00 0.00 H new ATOM 0 HA SER A 15 12.049 6.402 -1.232 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.967 8.996 -2.818 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.826 7.426 -3.586 1.00 0.00 H new ATOM 0 HG SER A 15 10.035 8.743 -1.840 1.00 0.00 H new ATOM 184 N TYR A 16 14.501 5.973 -1.572 1.00 0.00 N ATOM 185 CA TYR A 16 15.847 5.589 -1.979 1.00 0.00 C ATOM 186 C TYR A 16 15.883 4.136 -2.443 1.00 0.00 C ATOM 187 O TYR A 16 14.902 3.406 -2.313 1.00 0.00 O ATOM 188 CB TYR A 16 16.830 5.793 -0.825 1.00 0.00 C ATOM 189 CG TYR A 16 16.632 4.820 0.316 1.00 0.00 C ATOM 190 CD1 TYR A 16 15.660 5.042 1.284 1.00 0.00 C ATOM 191 CD2 TYR A 16 17.417 3.679 0.427 1.00 0.00 C ATOM 192 CE1 TYR A 16 15.477 4.157 2.328 1.00 0.00 C ATOM 193 CE2 TYR A 16 17.240 2.788 1.467 1.00 0.00 C ATOM 194 CZ TYR A 16 16.269 3.032 2.416 1.00 0.00 C ATOM 195 OH TYR A 16 16.089 2.147 3.454 1.00 0.00 O ATOM 0 H TYR A 16 14.068 5.341 -0.898 1.00 0.00 H new ATOM 0 HA TYR A 16 16.141 6.225 -2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.847 5.695 -1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.728 6.810 -0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 16 15.037 5.922 1.219 1.00 0.00 H new ATOM 0 HD2 TYR A 16 18.179 3.486 -0.313 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.717 4.345 3.072 1.00 0.00 H new ATOM 0 HE2 TYR A 16 17.858 1.905 1.537 1.00 0.00 H new ATOM 0 HH TYR A 16 16.727 1.408 3.368 1.00 0.00 H new ATOM 205 N GLY A 17 17.025 3.723 -2.986 1.00 0.00 N ATOM 206 CA GLY A 17 17.170 2.360 -3.461 1.00 0.00 C ATOM 207 C GLY A 17 16.129 1.994 -4.500 1.00 0.00 C ATOM 208 O GLY A 17 15.476 2.869 -5.068 1.00 0.00 O ATOM 0 H GLY A 17 17.852 4.309 -3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 17 18.165 2.231 -3.887 1.00 0.00 H new ATOM 0 HA3 GLY A 17 17.093 1.674 -2.617 1.00 0.00 H new ATOM 212 N GLU A 18 15.976 0.698 -4.752 1.00 0.00 N ATOM 213 CA GLU A 18 15.008 0.220 -5.733 1.00 0.00 C ATOM 214 C GLU A 18 13.587 0.308 -5.183 1.00 0.00 C ATOM 215 O GLU A 18 13.231 -0.395 -4.238 1.00 0.00 O ATOM 216 CB GLU A 18 15.324 -1.223 -6.131 1.00 0.00 C ATOM 217 CG GLU A 18 16.275 -1.335 -7.311 1.00 0.00 C ATOM 218 CD GLU A 18 16.042 -2.588 -8.132 1.00 0.00 C ATOM 219 OE1 GLU A 18 15.006 -2.656 -8.826 1.00 0.00 O ATOM 220 OE2 GLU A 18 16.894 -3.499 -8.081 1.00 0.00 O ATOM 0 H GLU A 18 16.509 -0.039 -4.291 1.00 0.00 H new ATOM 0 HA GLU A 18 15.077 0.857 -6.615 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.758 -1.740 -5.275 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.394 -1.736 -6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.159 -0.460 -7.950 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.302 -1.330 -6.947 1.00 0.00 H new ATOM 227 N MET A 19 12.781 1.178 -5.782 1.00 0.00 N ATOM 228 CA MET A 19 11.399 1.359 -5.354 1.00 0.00 C ATOM 229 C MET A 19 10.430 0.970 -6.466 1.00 0.00 C ATOM 230 O MET A 19 10.699 1.199 -7.645 1.00 0.00 O ATOM 231 CB MET A 19 11.157 2.810 -4.935 1.00 0.00 C ATOM 232 CG MET A 19 11.974 3.238 -3.726 1.00 0.00 C ATOM 233 SD MET A 19 11.145 4.499 -2.740 1.00 0.00 S ATOM 234 CE MET A 19 9.750 3.572 -2.106 1.00 0.00 C ATOM 0 H MET A 19 13.061 1.769 -6.565 1.00 0.00 H new ATOM 0 HA MET A 19 11.222 0.708 -4.498 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.393 3.466 -5.773 1.00 0.00 H new ATOM 0 HB3 MET A 19 10.098 2.944 -4.714 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.175 2.368 -3.101 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.939 3.620 -4.061 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.328 4.093 -1.246 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.991 3.480 -2.883 1.00 0.00 H new ATOM 0 HE3 MET A 19 10.081 2.579 -1.802 1.00 0.00 H new ATOM 244 N VAL A 20 9.301 0.381 -6.083 1.00 0.00 N ATOM 245 CA VAL A 20 8.292 -0.038 -7.048 1.00 0.00 C ATOM 246 C VAL A 20 7.046 0.835 -6.954 1.00 0.00 C ATOM 247 O VAL A 20 6.256 0.710 -6.020 1.00 0.00 O ATOM 248 CB VAL A 20 7.891 -1.510 -6.836 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.286 -1.706 -5.454 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.921 -1.959 -7.920 1.00 0.00 C ATOM 0 H VAL A 20 9.063 0.183 -5.111 1.00 0.00 H new ATOM 0 HA VAL A 20 8.735 0.072 -8.038 1.00 0.00 H new ATOM 0 HB VAL A 20 8.788 -2.126 -6.904 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.009 -2.752 -5.323 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.016 -1.426 -4.694 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.399 -1.081 -5.353 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.648 -3.001 -7.755 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.025 -1.339 -7.886 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.395 -1.858 -8.897 1.00 0.00 H new ATOM 260 N GLY A 21 6.876 1.721 -7.931 1.00 0.00 N ATOM 261 CA GLY A 21 5.723 2.603 -7.941 1.00 0.00 C ATOM 262 C GLY A 21 4.420 1.851 -8.130 1.00 0.00 C ATOM 263 O GLY A 21 4.231 1.166 -9.136 1.00 0.00 O ATOM 0 H GLY A 21 7.516 1.844 -8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.686 3.158 -7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.836 3.335 -8.741 1.00 0.00 H new ATOM 267 N CYS A 22 3.520 1.978 -7.162 1.00 0.00 N ATOM 268 CA CYS A 22 2.228 1.305 -7.224 1.00 0.00 C ATOM 269 C CYS A 22 1.588 1.483 -8.598 1.00 0.00 C ATOM 270 O CYS A 22 1.508 2.596 -9.117 1.00 0.00 O ATOM 271 CB CYS A 22 1.294 1.845 -6.140 1.00 0.00 C ATOM 272 SG CYS A 22 -0.315 0.995 -6.053 1.00 0.00 S ATOM 0 H CYS A 22 3.661 2.542 -6.324 1.00 0.00 H new ATOM 0 HA CYS A 22 2.392 0.241 -7.054 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.790 1.761 -5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.123 2.907 -6.319 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.539 0.613 -4.831 1.00 0.00 H new ATOM 277 N ASP A 23 1.133 0.379 -9.180 1.00 0.00 N ATOM 278 CA ASP A 23 0.498 0.413 -10.492 1.00 0.00 C ATOM 279 C ASP A 23 -0.660 1.405 -10.511 1.00 0.00 C ATOM 280 O ASP A 23 -1.022 1.933 -11.561 1.00 0.00 O ATOM 281 CB ASP A 23 -0.002 -0.981 -10.877 1.00 0.00 C ATOM 282 CG ASP A 23 1.064 -1.808 -11.567 1.00 0.00 C ATOM 283 OD1 ASP A 23 2.073 -2.142 -10.911 1.00 0.00 O ATOM 284 OD2 ASP A 23 0.890 -2.123 -12.763 1.00 0.00 O ATOM 0 H ASP A 23 1.192 -0.550 -8.764 1.00 0.00 H new ATOM 0 HA ASP A 23 1.242 0.738 -11.219 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.340 -1.503 -9.982 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.866 -0.885 -11.535 1.00 0.00 H new ATOM 289 N ASN A 24 -1.239 1.653 -9.340 1.00 0.00 N ATOM 290 CA ASN A 24 -2.358 2.581 -9.222 1.00 0.00 C ATOM 291 C ASN A 24 -1.865 3.989 -8.900 1.00 0.00 C ATOM 292 O ASN A 24 -1.474 4.276 -7.769 1.00 0.00 O ATOM 293 CB ASN A 24 -3.327 2.108 -8.137 1.00 0.00 C ATOM 294 CG ASN A 24 -4.664 2.822 -8.205 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.186 3.211 -7.047 1.00 0.00 O flip ATOM 296 ND2 ASN A 24 -5.220 3.021 -9.285 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.952 1.224 -8.460 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.879 2.607 -10.179 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.486 1.034 -8.238 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.879 2.273 -7.157 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.782 2.705 -10.150 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -6.119 3.502 -9.315 1.00 0.00 H new ATOM 303 N GLN A 25 -1.888 4.862 -9.902 1.00 0.00 N ATOM 304 CA GLN A 25 -1.444 6.239 -9.725 1.00 0.00 C ATOM 305 C GLN A 25 -2.202 6.914 -8.587 1.00 0.00 C ATOM 306 O GLN A 25 -1.658 7.768 -7.887 1.00 0.00 O ATOM 307 CB GLN A 25 -1.636 7.029 -11.021 1.00 0.00 C ATOM 308 CG GLN A 25 -3.062 6.998 -11.547 1.00 0.00 C ATOM 309 CD GLN A 25 -3.349 5.765 -12.380 1.00 0.00 C ATOM 310 OE1 GLN A 25 -2.842 5.621 -13.492 1.00 0.00 O ATOM 311 NE2 GLN A 25 -4.167 4.866 -11.844 1.00 0.00 N ATOM 0 H GLN A 25 -2.209 4.640 -10.844 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.384 6.223 -9.471 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.342 8.065 -10.852 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.968 6.629 -11.783 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.756 7.034 -10.707 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.243 7.889 -12.149 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.565 5.026 -10.919 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.397 4.015 -12.358 1.00 0.00 H new ATOM 320 N ASP A 26 -3.459 6.525 -8.408 1.00 0.00 N ATOM 321 CA ASP A 26 -4.292 7.091 -7.353 1.00 0.00 C ATOM 322 C ASP A 26 -3.651 6.885 -5.984 1.00 0.00 C ATOM 323 O ASP A 26 -3.973 7.586 -5.024 1.00 0.00 O ATOM 324 CB ASP A 26 -5.685 6.459 -7.379 1.00 0.00 C ATOM 325 CG ASP A 26 -6.612 7.142 -8.365 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.732 8.383 -8.305 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.219 6.434 -9.196 1.00 0.00 O ATOM 0 H ASP A 26 -3.924 5.820 -8.980 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.384 8.162 -7.533 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.597 5.404 -7.638 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.121 6.507 -6.381 1.00 0.00 H new ATOM 332 N CYS A 27 -2.744 5.918 -5.902 1.00 0.00 N ATOM 333 CA CYS A 27 -2.058 5.617 -4.651 1.00 0.00 C ATOM 334 C CYS A 27 -1.420 6.873 -4.064 1.00 0.00 C ATOM 335 O CYS A 27 -0.770 7.653 -4.762 1.00 0.00 O ATOM 336 CB CYS A 27 -0.989 4.546 -4.875 1.00 0.00 C ATOM 337 SG CYS A 27 -0.566 3.593 -3.381 1.00 0.00 S ATOM 0 H CYS A 27 -2.467 5.329 -6.687 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.796 5.241 -3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.336 3.858 -5.646 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.086 5.023 -5.256 1.00 0.00 H new ATOM 0 HG CYS A 27 0.700 3.297 -3.399 1.00 0.00 H new ATOM 342 N PRO A 28 -1.607 7.075 -2.752 1.00 0.00 N ATOM 343 CA PRO A 28 -1.057 8.234 -2.042 1.00 0.00 C ATOM 344 C PRO A 28 0.461 8.168 -1.915 1.00 0.00 C ATOM 345 O PRO A 28 1.122 9.191 -1.733 1.00 0.00 O ATOM 346 CB PRO A 28 -1.714 8.149 -0.662 1.00 0.00 C ATOM 347 CG PRO A 28 -2.043 6.707 -0.487 1.00 0.00 C ATOM 348 CD PRO A 28 -2.371 6.187 -1.859 1.00 0.00 C ATOM 0 HA PRO A 28 -1.258 9.168 -2.568 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.040 8.499 0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.610 8.768 -0.611 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.202 6.165 -0.055 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.887 6.579 0.191 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.072 5.145 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.441 6.236 -2.062 1.00 0.00 H new ATOM 356 N ILE A 29 1.007 6.961 -2.011 1.00 0.00 N ATOM 357 CA ILE A 29 2.447 6.764 -1.908 1.00 0.00 C ATOM 358 C ILE A 29 3.063 6.483 -3.275 1.00 0.00 C ATOM 359 O ILE A 29 4.055 7.102 -3.658 1.00 0.00 O ATOM 360 CB ILE A 29 2.790 5.603 -0.955 1.00 0.00 C ATOM 361 CG1 ILE A 29 2.084 5.793 0.389 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.295 5.505 -0.760 1.00 0.00 C ATOM 363 CD1 ILE A 29 2.346 4.674 1.372 1.00 0.00 C ATOM 0 H ILE A 29 0.474 6.104 -2.160 1.00 0.00 H new ATOM 0 HA ILE A 29 2.864 7.688 -1.507 1.00 0.00 H new ATOM 0 HB ILE A 29 2.440 4.671 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.407 6.736 0.830 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.010 5.872 0.218 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.521 4.680 -0.084 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.776 5.328 -1.722 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.668 6.436 -0.334 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.814 4.875 2.302 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.997 3.731 0.951 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.415 4.608 1.572 1.00 0.00 H new ATOM 375 N GLU A 30 2.466 5.547 -4.006 1.00 0.00 N ATOM 376 CA GLU A 30 2.955 5.186 -5.331 1.00 0.00 C ATOM 377 C GLU A 30 4.463 4.952 -5.309 1.00 0.00 C ATOM 378 O GLU A 30 5.148 5.152 -6.312 1.00 0.00 O ATOM 379 CB GLU A 30 2.613 6.282 -6.342 1.00 0.00 C ATOM 380 CG GLU A 30 2.705 5.826 -7.789 1.00 0.00 C ATOM 381 CD GLU A 30 3.071 6.954 -8.734 1.00 0.00 C ATOM 382 OE1 GLU A 30 4.253 7.357 -8.745 1.00 0.00 O ATOM 383 OE2 GLU A 30 2.177 7.433 -9.461 1.00 0.00 O ATOM 0 H GLU A 30 1.643 5.025 -3.703 1.00 0.00 H new ATOM 0 HA GLU A 30 2.465 4.260 -5.631 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.603 6.642 -6.147 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.287 7.126 -6.192 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.449 5.034 -7.870 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.750 5.398 -8.093 1.00 0.00 H new ATOM 390 N TRP A 31 4.973 4.529 -4.158 1.00 0.00 N ATOM 391 CA TRP A 31 6.400 4.269 -4.004 1.00 0.00 C ATOM 392 C TRP A 31 6.673 3.458 -2.742 1.00 0.00 C ATOM 393 O TRP A 31 6.607 3.981 -1.630 1.00 0.00 O ATOM 394 CB TRP A 31 7.177 5.586 -3.956 1.00 0.00 C ATOM 395 CG TRP A 31 7.203 6.308 -5.269 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.414 7.359 -5.642 1.00 0.00 C ATOM 397 CD2 TRP A 31 8.061 6.032 -6.382 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.730 7.752 -6.921 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.737 6.955 -7.396 1.00 0.00 C ATOM 400 CE3 TRP A 31 9.071 5.097 -6.620 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.388 6.966 -8.627 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.716 5.110 -7.842 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.373 6.039 -8.833 1.00 0.00 C ATOM 0 H TRP A 31 4.420 4.359 -3.318 1.00 0.00 H new ATOM 0 HA TRP A 31 6.733 3.689 -4.865 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.732 6.235 -3.201 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.201 5.385 -3.640 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.654 7.814 -5.024 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.286 8.514 -7.433 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.343 4.377 -5.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.125 7.681 -9.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.498 4.391 -8.037 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.896 6.023 -9.778 1.00 0.00 H new ATOM 414 N PHE A 32 6.979 2.177 -2.922 1.00 0.00 N ATOM 415 CA PHE A 32 7.261 1.293 -1.797 1.00 0.00 C ATOM 416 C PHE A 32 8.579 0.554 -2.004 1.00 0.00 C ATOM 417 O PHE A 32 8.956 0.236 -3.132 1.00 0.00 O ATOM 418 CB PHE A 32 6.122 0.287 -1.614 1.00 0.00 C ATOM 419 CG PHE A 32 4.769 0.928 -1.495 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.123 1.426 -2.615 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.144 1.034 -0.263 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.877 2.016 -2.509 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.899 1.623 -0.151 1.00 0.00 C ATOM 424 CZ PHE A 32 2.265 2.116 -1.275 1.00 0.00 C ATOM 0 H PHE A 32 7.038 1.728 -3.836 1.00 0.00 H new ATOM 0 HA PHE A 32 7.345 1.904 -0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.116 -0.401 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.313 -0.308 -0.721 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.598 1.352 -3.582 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.635 0.652 0.620 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.383 2.398 -3.390 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.422 1.698 0.815 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.293 2.579 -1.189 1.00 0.00 H new ATOM 434 N HIS A 33 9.278 0.283 -0.905 1.00 0.00 N ATOM 435 CA HIS A 33 10.555 -0.419 -0.965 1.00 0.00 C ATOM 436 C HIS A 33 10.349 -1.894 -1.293 1.00 0.00 C ATOM 437 O HIS A 33 9.277 -2.450 -1.053 1.00 0.00 O ATOM 438 CB HIS A 33 11.300 -0.279 0.363 1.00 0.00 C ATOM 439 CG HIS A 33 11.535 1.143 0.771 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.714 2.259 0.027 1.00 0.00 N flip ATOM 441 CD2 HIS A 33 11.609 1.545 2.088 1.00 0.00 C flip ATOM 442 CE1 HIS A 33 11.891 3.306 0.899 1.00 0.00 C flip ATOM 443 NE2 HIS A 33 11.822 2.848 2.136 1.00 0.00 N flip ATOM 0 H HIS A 33 8.981 0.539 0.037 1.00 0.00 H new ATOM 0 HA HIS A 33 11.152 0.031 -1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.731 -0.783 1.144 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.260 -0.790 0.287 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.509 0.896 2.946 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.059 4.335 0.619 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.917 3.406 2.985 1.00 0.00 H new ATOM 451 N TYR A 34 11.382 -2.522 -1.844 1.00 0.00 N ATOM 452 CA TYR A 34 11.313 -3.933 -2.208 1.00 0.00 C ATOM 453 C TYR A 34 11.336 -4.818 -0.966 1.00 0.00 C ATOM 454 O TYR A 34 10.674 -5.854 -0.915 1.00 0.00 O ATOM 455 CB TYR A 34 12.475 -4.300 -3.132 1.00 0.00 C ATOM 456 CG TYR A 34 12.222 -3.967 -4.585 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.500 -2.836 -4.944 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.706 -4.784 -5.600 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.266 -2.529 -6.271 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.478 -4.485 -6.929 1.00 0.00 C ATOM 461 CZ TYR A 34 11.757 -3.356 -7.259 1.00 0.00 C ATOM 462 OH TYR A 34 11.527 -3.053 -8.582 1.00 0.00 O ATOM 0 H TYR A 34 12.277 -2.077 -2.048 1.00 0.00 H new ATOM 0 HA TYR A 34 10.373 -4.101 -2.733 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.372 -3.778 -2.799 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.676 -5.368 -3.042 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.115 -2.185 -4.173 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.271 -5.669 -5.345 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.702 -1.646 -6.533 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.862 -5.131 -7.705 1.00 0.00 H new ATOM 0 HH TYR A 34 11.941 -3.735 -9.151 1.00 0.00 H new ATOM 472 N GLY A 35 12.105 -4.401 0.035 1.00 0.00 N ATOM 473 CA GLY A 35 12.202 -5.166 1.265 1.00 0.00 C ATOM 474 C GLY A 35 10.989 -4.986 2.156 1.00 0.00 C ATOM 475 O GLY A 35 10.653 -5.870 2.945 1.00 0.00 O ATOM 0 H GLY A 35 12.663 -3.547 0.016 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.319 -6.223 1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.097 -4.862 1.809 1.00 0.00 H new ATOM 479 N CYS A 36 10.332 -3.838 2.034 1.00 0.00 N ATOM 480 CA CYS A 36 9.151 -3.543 2.836 1.00 0.00 C ATOM 481 C CYS A 36 7.935 -4.303 2.314 1.00 0.00 C ATOM 482 O CYS A 36 7.101 -4.769 3.090 1.00 0.00 O ATOM 483 CB CYS A 36 8.868 -2.040 2.831 1.00 0.00 C ATOM 484 SG CYS A 36 9.873 -1.089 4.016 1.00 0.00 S ATOM 0 H CYS A 36 10.598 -3.096 1.387 1.00 0.00 H new ATOM 0 HA CYS A 36 9.347 -3.865 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.044 -1.651 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.813 -1.879 3.054 1.00 0.00 H new ATOM 0 HG CYS A 36 9.622 0.179 3.878 1.00 0.00 H new ATOM 489 N VAL A 37 7.841 -4.423 0.993 1.00 0.00 N ATOM 490 CA VAL A 37 6.729 -5.127 0.367 1.00 0.00 C ATOM 491 C VAL A 37 7.081 -6.587 0.104 1.00 0.00 C ATOM 492 O VAL A 37 6.203 -7.447 0.044 1.00 0.00 O ATOM 493 CB VAL A 37 6.320 -4.462 -0.961 1.00 0.00 C ATOM 494 CG1 VAL A 37 6.028 -2.984 -0.750 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.406 -4.655 -2.009 1.00 0.00 C ATOM 0 H VAL A 37 8.522 -4.042 0.336 1.00 0.00 H new ATOM 0 HA VAL A 37 5.891 -5.078 1.063 1.00 0.00 H new ATOM 0 HB VAL A 37 5.409 -4.940 -1.322 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.741 -2.531 -1.699 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.214 -2.873 -0.034 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.920 -2.488 -0.366 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.101 -4.179 -2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.334 -4.204 -1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.562 -5.720 -2.180 1.00 0.00 H new ATOM 505 N GLY A 38 8.373 -6.861 -0.051 1.00 0.00 N ATOM 506 CA GLY A 38 8.818 -8.218 -0.305 1.00 0.00 C ATOM 507 C GLY A 38 8.905 -8.533 -1.785 1.00 0.00 C ATOM 508 O GLY A 38 8.127 -9.336 -2.303 1.00 0.00 O ATOM 0 H GLY A 38 9.119 -6.167 -0.005 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.796 -8.368 0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.132 -8.917 0.172 1.00 0.00 H new ATOM 512 N LEU A 39 9.850 -7.898 -2.469 1.00 0.00 N ATOM 513 CA LEU A 39 10.035 -8.113 -3.900 1.00 0.00 C ATOM 514 C LEU A 39 11.497 -8.405 -4.223 1.00 0.00 C ATOM 515 O LEU A 39 12.239 -7.520 -4.648 1.00 0.00 O ATOM 516 CB LEU A 39 9.562 -6.888 -4.685 1.00 0.00 C ATOM 517 CG LEU A 39 8.077 -6.855 -5.046 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.683 -5.478 -5.560 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.756 -7.924 -6.081 1.00 0.00 C ATOM 0 H LEU A 39 10.500 -7.230 -2.056 1.00 0.00 H new ATOM 0 HA LEU A 39 9.438 -8.977 -4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.794 -5.996 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.141 -6.826 -5.606 1.00 0.00 H new ATOM 0 HG LEU A 39 7.499 -7.064 -4.146 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.623 -5.473 -5.812 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.876 -4.733 -4.788 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.268 -5.240 -6.448 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.695 -7.886 -6.326 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.343 -7.746 -6.982 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.000 -8.907 -5.677 1.00 0.00 H new ATOM 531 N THR A 40 11.904 -9.654 -4.020 1.00 0.00 N ATOM 532 CA THR A 40 13.276 -10.064 -4.290 1.00 0.00 C ATOM 533 C THR A 40 13.772 -9.489 -5.612 1.00 0.00 C ATOM 534 O THR A 40 14.960 -9.212 -5.772 1.00 0.00 O ATOM 535 CB THR A 40 13.407 -11.598 -4.329 1.00 0.00 C ATOM 536 OG1 THR A 40 12.679 -12.124 -5.445 1.00 0.00 O ATOM 537 CG2 THR A 40 12.888 -12.219 -3.041 1.00 0.00 C ATOM 0 H THR A 40 11.302 -10.399 -3.669 1.00 0.00 H new ATOM 0 HA THR A 40 13.888 -9.675 -3.476 1.00 0.00 H new ATOM 0 HB THR A 40 14.463 -11.847 -4.434 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.769 -13.100 -5.464 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.991 -13.303 -3.092 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.463 -11.839 -2.197 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.837 -11.960 -2.910 1.00 0.00 H new ATOM 545 N GLU A 41 12.853 -9.313 -6.557 1.00 0.00 N ATOM 546 CA GLU A 41 13.198 -8.770 -7.866 1.00 0.00 C ATOM 547 C GLU A 41 12.039 -7.962 -8.442 1.00 0.00 C ATOM 548 O GLU A 41 10.992 -7.821 -7.811 1.00 0.00 O ATOM 549 CB GLU A 41 13.575 -9.900 -8.827 1.00 0.00 C ATOM 550 CG GLU A 41 12.376 -10.594 -9.450 1.00 0.00 C ATOM 551 CD GLU A 41 12.653 -12.047 -9.787 1.00 0.00 C ATOM 552 OE1 GLU A 41 13.658 -12.314 -10.478 1.00 0.00 O ATOM 553 OE2 GLU A 41 11.864 -12.915 -9.359 1.00 0.00 O ATOM 0 H GLU A 41 11.865 -9.538 -6.441 1.00 0.00 H new ATOM 0 HA GLU A 41 14.054 -8.107 -7.743 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.203 -9.496 -9.621 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.173 -10.637 -8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.532 -10.539 -8.763 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.085 -10.064 -10.357 1.00 0.00 H new ATOM 560 N ALA A 42 12.235 -7.434 -9.646 1.00 0.00 N ATOM 561 CA ALA A 42 11.208 -6.641 -10.309 1.00 0.00 C ATOM 562 C ALA A 42 10.038 -7.516 -10.747 1.00 0.00 C ATOM 563 O ALA A 42 10.209 -8.533 -11.420 1.00 0.00 O ATOM 564 CB ALA A 42 11.797 -5.907 -11.504 1.00 0.00 C ATOM 0 H ALA A 42 13.096 -7.541 -10.182 1.00 0.00 H new ATOM 0 HA ALA A 42 10.833 -5.907 -9.596 1.00 0.00 H new ATOM 0 HB1 ALA A 42 11.018 -5.319 -11.990 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.595 -5.245 -11.167 1.00 0.00 H new ATOM 0 HB3 ALA A 42 12.200 -6.630 -12.213 1.00 0.00 H new ATOM 570 N PRO A 43 8.819 -7.113 -10.358 1.00 0.00 N ATOM 571 CA PRO A 43 7.596 -7.847 -10.700 1.00 0.00 C ATOM 572 C PRO A 43 7.260 -7.754 -12.184 1.00 0.00 C ATOM 573 O PRO A 43 6.854 -6.700 -12.675 1.00 0.00 O ATOM 574 CB PRO A 43 6.520 -7.151 -9.863 1.00 0.00 C ATOM 575 CG PRO A 43 7.045 -5.775 -9.639 1.00 0.00 C ATOM 576 CD PRO A 43 8.540 -5.911 -9.555 1.00 0.00 C ATOM 0 HA PRO A 43 7.690 -8.914 -10.497 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.564 -7.130 -10.386 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.355 -7.670 -8.919 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.759 -5.111 -10.454 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.640 -5.347 -8.722 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.046 -5.033 -9.956 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.875 -6.029 -8.525 1.00 0.00 H new ATOM 584 N LYS A 44 7.431 -8.863 -12.895 1.00 0.00 N ATOM 585 CA LYS A 44 7.145 -8.908 -14.324 1.00 0.00 C ATOM 586 C LYS A 44 5.697 -8.517 -14.601 1.00 0.00 C ATOM 587 O LYS A 44 5.425 -7.656 -15.437 1.00 0.00 O ATOM 588 CB LYS A 44 7.421 -10.308 -14.877 1.00 0.00 C ATOM 589 CG LYS A 44 8.842 -10.496 -15.377 1.00 0.00 C ATOM 590 CD LYS A 44 9.123 -11.947 -15.728 1.00 0.00 C ATOM 591 CE LYS A 44 8.749 -12.255 -17.169 1.00 0.00 C ATOM 592 NZ LYS A 44 9.658 -11.578 -18.135 1.00 0.00 N ATOM 0 H LYS A 44 7.767 -9.744 -12.505 1.00 0.00 H new ATOM 0 HA LYS A 44 7.798 -8.192 -14.823 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.219 -11.043 -14.098 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.728 -10.510 -15.694 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.005 -9.870 -16.254 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.544 -10.163 -14.613 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.180 -12.162 -15.572 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.563 -12.599 -15.058 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.784 -13.332 -17.331 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.722 -11.938 -17.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.629 -12.077 -19.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.351 -10.593 -18.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.630 -11.591 -17.765 1.00 0.00 H new ATOM 606 N GLY A 45 4.770 -9.155 -13.893 1.00 0.00 N ATOM 607 CA GLY A 45 3.361 -8.859 -14.076 1.00 0.00 C ATOM 608 C GLY A 45 2.941 -7.582 -13.375 1.00 0.00 C ATOM 609 O GLY A 45 3.764 -6.701 -13.127 1.00 0.00 O ATOM 0 H GLY A 45 4.970 -9.872 -13.196 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.146 -8.773 -15.141 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.766 -9.690 -13.697 1.00 0.00 H new ATOM 613 N LYS A 46 1.655 -7.480 -13.056 1.00 0.00 N ATOM 614 CA LYS A 46 1.126 -6.302 -12.380 1.00 0.00 C ATOM 615 C LYS A 46 1.340 -6.397 -10.873 1.00 0.00 C ATOM 616 O LYS A 46 1.086 -7.436 -10.265 1.00 0.00 O ATOM 617 CB LYS A 46 -0.366 -6.141 -12.685 1.00 0.00 C ATOM 618 CG LYS A 46 -0.663 -5.883 -14.152 1.00 0.00 C ATOM 619 CD LYS A 46 -0.663 -4.397 -14.468 1.00 0.00 C ATOM 620 CE LYS A 46 -2.047 -3.791 -14.296 1.00 0.00 C ATOM 621 NZ LYS A 46 -1.991 -2.309 -14.156 1.00 0.00 N ATOM 0 H LYS A 46 0.960 -8.199 -13.255 1.00 0.00 H new ATOM 0 HA LYS A 46 1.663 -5.429 -12.751 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.892 -7.042 -12.370 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.762 -5.317 -12.092 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.081 -6.387 -14.769 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.632 -6.310 -14.409 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.043 -3.885 -13.815 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.321 -4.241 -15.491 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.667 -4.051 -15.154 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.525 -4.221 -13.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.599 -2.012 -13.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.011 -2.015 -13.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.323 -1.864 -15.035 1.00 0.00 H new ATOM 635 N TRP A 47 1.808 -5.306 -10.277 1.00 0.00 N ATOM 636 CA TRP A 47 2.055 -5.267 -8.840 1.00 0.00 C ATOM 637 C TRP A 47 1.244 -4.158 -8.178 1.00 0.00 C ATOM 638 O TRP A 47 1.225 -3.022 -8.653 1.00 0.00 O ATOM 639 CB TRP A 47 3.545 -5.061 -8.563 1.00 0.00 C ATOM 640 CG TRP A 47 3.880 -5.032 -7.103 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.181 -6.103 -6.310 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.944 -3.876 -6.261 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.430 -5.681 -5.026 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.292 -4.320 -4.970 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.745 -2.509 -6.472 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.442 -3.444 -3.898 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.894 -1.642 -5.407 1.00 0.00 C ATOM 648 CH2 TRP A 47 4.240 -2.111 -4.133 1.00 0.00 C ATOM 0 H TRP A 47 2.024 -4.437 -10.766 1.00 0.00 H new ATOM 0 HA TRP A 47 1.743 -6.222 -8.417 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.110 -5.861 -9.042 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.866 -4.125 -9.021 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.218 -7.130 -6.643 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.678 -6.284 -4.242 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.479 -2.137 -7.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.708 -3.804 -2.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.741 -0.584 -5.559 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.349 -1.407 -3.321 1.00 0.00 H new ATOM 659 N TYR A 48 0.576 -4.494 -7.080 1.00 0.00 N ATOM 660 CA TYR A 48 -0.238 -3.527 -6.355 1.00 0.00 C ATOM 661 C TYR A 48 0.118 -3.518 -4.871 1.00 0.00 C ATOM 662 O TYR A 48 -0.022 -4.528 -4.181 1.00 0.00 O ATOM 663 CB TYR A 48 -1.724 -3.844 -6.532 1.00 0.00 C ATOM 664 CG TYR A 48 -2.224 -3.633 -7.943 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.363 -2.354 -8.468 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.558 -4.713 -8.752 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.820 -2.156 -9.757 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.015 -4.524 -10.042 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.144 -3.245 -10.540 1.00 0.00 C ATOM 670 OH TYR A 48 -3.600 -3.053 -11.824 1.00 0.00 O ATOM 0 H TYR A 48 0.583 -5.429 -6.673 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.033 -2.538 -6.766 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.903 -4.880 -6.243 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.304 -3.219 -5.853 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.109 -1.500 -7.858 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.459 -5.717 -8.366 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.923 -1.155 -10.149 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.270 -5.374 -10.657 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.079 -2.200 -11.877 1.00 0.00 H new ATOM 680 N CYS A 49 0.579 -2.370 -4.387 1.00 0.00 N ATOM 681 CA CYS A 49 0.956 -2.227 -2.986 1.00 0.00 C ATOM 682 C CYS A 49 -0.081 -2.877 -2.075 1.00 0.00 C ATOM 683 O CYS A 49 -1.246 -3.040 -2.436 1.00 0.00 O ATOM 684 CB CYS A 49 1.112 -0.748 -2.627 1.00 0.00 C ATOM 685 SG CYS A 49 -0.464 0.110 -2.309 1.00 0.00 S ATOM 0 H CYS A 49 0.701 -1.525 -4.945 1.00 0.00 H new ATOM 0 HA CYS A 49 1.911 -2.732 -2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.744 -0.664 -1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.632 -0.241 -3.440 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.382 1.337 -2.729 1.00 0.00 H new ATOM 690 N PRO A 50 0.352 -3.257 -0.863 1.00 0.00 N ATOM 691 CA PRO A 50 -0.523 -3.895 0.126 1.00 0.00 C ATOM 692 C PRO A 50 -1.559 -2.929 0.691 1.00 0.00 C ATOM 693 O PRO A 50 -2.494 -3.341 1.377 1.00 0.00 O ATOM 694 CB PRO A 50 0.448 -4.340 1.222 1.00 0.00 C ATOM 695 CG PRO A 50 1.609 -3.416 1.099 1.00 0.00 C ATOM 696 CD PRO A 50 1.728 -3.094 -0.365 1.00 0.00 C ATOM 0 HA PRO A 50 -1.102 -4.711 -0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.010 -4.271 2.209 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.752 -5.378 1.084 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.452 -2.511 1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.521 -3.883 1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.096 -2.080 -0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.420 -3.768 -0.870 1.00 0.00 H new ATOM 704 N GLN A 51 -1.386 -1.644 0.397 1.00 0.00 N ATOM 705 CA GLN A 51 -2.307 -0.621 0.877 1.00 0.00 C ATOM 706 C GLN A 51 -3.541 -0.538 -0.015 1.00 0.00 C ATOM 707 O GLN A 51 -4.627 -0.179 0.441 1.00 0.00 O ATOM 708 CB GLN A 51 -1.609 0.739 0.931 1.00 0.00 C ATOM 709 CG GLN A 51 -0.945 1.029 2.267 1.00 0.00 C ATOM 710 CD GLN A 51 -0.912 2.510 2.593 1.00 0.00 C ATOM 711 OE1 GLN A 51 -1.232 2.918 3.709 1.00 0.00 O ATOM 712 NE2 GLN A 51 -0.524 3.322 1.617 1.00 0.00 N ATOM 0 H GLN A 51 -0.617 -1.287 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.626 -0.897 1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.857 0.784 0.144 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.338 1.521 0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.478 0.499 3.056 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.073 0.641 2.254 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.268 2.939 0.707 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.482 4.328 1.777 1.00 0.00 H new ATOM 721 N CYS A 52 -3.367 -0.871 -1.290 1.00 0.00 N ATOM 722 CA CYS A 52 -4.466 -0.834 -2.247 1.00 0.00 C ATOM 723 C CYS A 52 -5.234 -2.152 -2.246 1.00 0.00 C ATOM 724 O CYS A 52 -6.440 -2.182 -2.000 1.00 0.00 O ATOM 725 CB CYS A 52 -3.936 -0.541 -3.652 1.00 0.00 C ATOM 726 SG CYS A 52 -3.529 1.211 -3.943 1.00 0.00 S ATOM 0 H CYS A 52 -2.475 -1.170 -1.684 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.147 -0.037 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.044 -1.144 -3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.681 -0.856 -4.383 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.444 1.292 -4.655 1.00 0.00 H new ATOM 731 N THR A 53 -4.526 -3.243 -2.524 1.00 0.00 N ATOM 732 CA THR A 53 -5.140 -4.565 -2.556 1.00 0.00 C ATOM 733 C THR A 53 -6.082 -4.763 -1.374 1.00 0.00 C ATOM 734 O THR A 53 -7.118 -5.415 -1.496 1.00 0.00 O ATOM 735 CB THR A 53 -4.076 -5.679 -2.542 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.154 -5.489 -3.621 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.726 -7.049 -2.659 1.00 0.00 C ATOM 0 H THR A 53 -3.527 -3.237 -2.730 1.00 0.00 H new ATOM 0 HA THR A 53 -5.708 -4.627 -3.484 1.00 0.00 H new ATOM 0 HB THR A 53 -3.541 -5.628 -1.594 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.480 -6.200 -3.604 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.955 -7.820 -2.647 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.405 -7.202 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.284 -7.108 -3.594 1.00 0.00 H new ATOM 745 N ALA A 54 -5.715 -4.194 -0.230 1.00 0.00 N ATOM 746 CA ALA A 54 -6.530 -4.306 0.974 1.00 0.00 C ATOM 747 C ALA A 54 -7.831 -3.524 0.831 1.00 0.00 C ATOM 748 O ALA A 54 -8.888 -3.974 1.273 1.00 0.00 O ATOM 749 CB ALA A 54 -5.750 -3.819 2.186 1.00 0.00 C ATOM 0 H ALA A 54 -4.859 -3.651 -0.112 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.782 -5.357 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.370 -3.908 3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.851 -4.424 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.469 -2.776 2.043 1.00 0.00 H new ATOM 755 N ALA A 55 -7.747 -2.352 0.211 1.00 0.00 N ATOM 756 CA ALA A 55 -8.918 -1.509 0.009 1.00 0.00 C ATOM 757 C ALA A 55 -9.803 -2.056 -1.106 1.00 0.00 C ATOM 758 O ALA A 55 -11.025 -2.111 -0.972 1.00 0.00 O ATOM 759 CB ALA A 55 -8.494 -0.081 -0.303 1.00 0.00 C ATOM 0 H ALA A 55 -6.879 -1.965 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.499 -1.510 0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.379 0.537 -0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.910 0.315 0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.888 -0.071 -1.209 1.00 0.00 H new ATOM 765 N MET A 56 -9.177 -2.458 -2.208 1.00 0.00 N ATOM 766 CA MET A 56 -9.908 -3.001 -3.346 1.00 0.00 C ATOM 767 C MET A 56 -10.674 -4.260 -2.950 1.00 0.00 C ATOM 768 O MET A 56 -11.787 -4.496 -3.421 1.00 0.00 O ATOM 769 CB MET A 56 -8.947 -3.315 -4.494 1.00 0.00 C ATOM 770 CG MET A 56 -8.218 -2.093 -5.028 1.00 0.00 C ATOM 771 SD MET A 56 -7.625 -2.320 -6.716 1.00 0.00 S ATOM 772 CE MET A 56 -6.184 -3.344 -6.433 1.00 0.00 C ATOM 0 H MET A 56 -8.166 -2.418 -2.336 1.00 0.00 H new ATOM 0 HA MET A 56 -10.625 -2.250 -3.677 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.213 -4.045 -4.153 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.505 -3.779 -5.307 1.00 0.00 H new ATOM 0 HG2 MET A 56 -8.886 -1.233 -4.995 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.373 -1.866 -4.378 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.706 -3.571 -7.386 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.481 -2.813 -5.792 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.487 -4.272 -5.949 1.00 0.00 H new ATOM 782 N LYS A 57 -10.071 -5.066 -2.083 1.00 0.00 N ATOM 783 CA LYS A 57 -10.696 -6.300 -1.623 1.00 0.00 C ATOM 784 C LYS A 57 -11.986 -6.007 -0.865 1.00 0.00 C ATOM 785 O LYS A 57 -13.005 -6.664 -1.078 1.00 0.00 O ATOM 786 CB LYS A 57 -9.731 -7.080 -0.726 1.00 0.00 C ATOM 787 CG LYS A 57 -8.787 -7.989 -1.494 1.00 0.00 C ATOM 788 CD LYS A 57 -8.208 -9.074 -0.601 1.00 0.00 C ATOM 789 CE LYS A 57 -7.175 -9.911 -1.340 1.00 0.00 C ATOM 790 NZ LYS A 57 -7.114 -11.304 -0.819 1.00 0.00 N ATOM 0 H LYS A 57 -9.149 -4.886 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 57 -10.939 -6.903 -2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.144 -6.374 -0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.307 -7.680 -0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.320 -8.448 -2.327 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.977 -7.397 -1.921 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.749 -8.618 0.276 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -9.011 -9.718 -0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.417 -9.931 -2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.194 -9.445 -1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.398 -11.842 -1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.858 -11.287 0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.043 -11.758 -0.933 1.00 0.00 H new