USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=17 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 22 CYS SG : rot 131:sc= 0.656 USER MOD Set 1.2: A 24 ASN : amide:sc= -1.09 X(o=-0.79,f=-1.1) USER MOD Set 1.3: A 27 CYS SG : rot 77:sc= -0.804 USER MOD Set 1.4: A 49 CYS SG : rot -147:sc= 0.144 USER MOD Set 1.5: A 52 CYS SG : rot 141:sc= 0.299 USER MOD Set 2.1: A 9 CYS SG : rot 50:sc= 0.549 USER MOD Set 2.2: A 11 CYS SG : rot -72:sc= -0.729 USER MOD Set 2.3: A 19 MET CE :methyl 174:sc= -6.78! (180deg=-5.46!) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -1.13 F(o=-11,f=-8) USER MOD Set 2.5: A 36 CYS SG : rot 176:sc= 0.112 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc=-0.000323 X(o=-0.00032,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.255 X(o=-0.25,f=0) USER MOD Single : A 15 SER OG : rot 41:sc= 0.761 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 47:sc= 1.22 USER MOD Single : A 51 GLN : amide:sc= -6.99! C(o=-7!,f=-16!) USER MOD Single : A 53 THR OG1 : rot 108:sc= 0.0228 USER MOD Single : A 56 MET CE :methyl 144:sc= 0 (180deg=-1.2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 9.048 11.193 3.622 1.00 0.00 N ATOM 60 CA GLY A 7 8.200 10.087 4.027 1.00 0.00 C ATOM 61 C GLY A 7 7.268 9.635 2.921 1.00 0.00 C ATOM 62 O GLY A 7 6.194 10.207 2.732 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.825 9.249 4.337 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.611 10.384 4.895 1.00 0.00 H new ATOM 66 N TYR A 8 7.679 8.608 2.186 1.00 0.00 N ATOM 67 CA TYR A 8 6.875 8.083 1.089 1.00 0.00 C ATOM 68 C TYR A 8 6.408 6.661 1.387 1.00 0.00 C ATOM 69 O TYR A 8 5.223 6.419 1.618 1.00 0.00 O ATOM 70 CB TYR A 8 7.675 8.106 -0.215 1.00 0.00 C ATOM 71 CG TYR A 8 7.530 9.394 -0.992 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.369 10.475 -0.747 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.553 9.533 -1.970 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.239 11.654 -1.453 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.417 10.708 -2.683 1.00 0.00 C ATOM 76 CZ TYR A 8 7.263 11.766 -2.421 1.00 0.00 C ATOM 77 OH TYR A 8 7.130 12.939 -3.128 1.00 0.00 O ATOM 0 H TYR A 8 8.564 8.122 2.330 1.00 0.00 H new ATOM 0 HA TYR A 8 5.997 8.719 0.980 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.729 7.945 0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.354 7.275 -0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.136 10.391 0.009 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.888 8.707 -2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.898 12.485 -1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.653 10.798 -3.441 1.00 0.00 H new ATOM 0 HH TYR A 8 6.396 12.851 -3.772 1.00 0.00 H new ATOM 87 N CYS A 9 7.350 5.723 1.381 1.00 0.00 N ATOM 88 CA CYS A 9 7.038 4.325 1.651 1.00 0.00 C ATOM 89 C CYS A 9 6.204 4.189 2.922 1.00 0.00 C ATOM 90 O CYS A 9 6.137 5.112 3.734 1.00 0.00 O ATOM 91 CB CYS A 9 8.327 3.510 1.784 1.00 0.00 C ATOM 92 SG CYS A 9 8.056 1.726 2.033 1.00 0.00 S ATOM 0 H CYS A 9 8.335 5.906 1.192 1.00 0.00 H new ATOM 0 HA CYS A 9 6.457 3.940 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.929 3.653 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.906 3.899 2.622 1.00 0.00 H new ATOM 0 HG CYS A 9 7.224 1.284 1.137 1.00 0.00 H new ATOM 97 N ILE A 10 5.571 3.032 3.086 1.00 0.00 N ATOM 98 CA ILE A 10 4.743 2.775 4.258 1.00 0.00 C ATOM 99 C ILE A 10 5.521 3.022 5.546 1.00 0.00 C ATOM 100 O ILE A 10 4.940 3.344 6.583 1.00 0.00 O ATOM 101 CB ILE A 10 4.209 1.330 4.263 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.337 0.345 3.950 1.00 0.00 C ATOM 103 CG2 ILE A 10 3.075 1.181 3.261 1.00 0.00 C ATOM 104 CD1 ILE A 10 5.023 -1.080 4.348 1.00 0.00 C ATOM 0 H ILE A 10 5.616 2.258 2.423 1.00 0.00 H new ATOM 0 HA ILE A 10 3.901 3.465 4.207 1.00 0.00 H new ATOM 0 HB ILE A 10 3.821 1.105 5.257 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.550 0.377 2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.242 0.666 4.465 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.708 0.155 3.276 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.264 1.860 3.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.438 1.422 2.262 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.867 -1.722 4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.839 -1.126 5.421 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.136 -1.420 3.813 1.00 0.00 H new ATOM 116 N CYS A 11 6.839 2.873 5.472 1.00 0.00 N ATOM 117 CA CYS A 11 7.698 3.081 6.632 1.00 0.00 C ATOM 118 C CYS A 11 7.976 4.567 6.842 1.00 0.00 C ATOM 119 O CYS A 11 8.831 4.941 7.644 1.00 0.00 O ATOM 120 CB CYS A 11 9.017 2.324 6.458 1.00 0.00 C ATOM 121 SG CYS A 11 9.950 2.789 4.964 1.00 0.00 S ATOM 0 H CYS A 11 7.336 2.609 4.621 1.00 0.00 H new ATOM 0 HA CYS A 11 7.180 2.698 7.511 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.642 2.500 7.333 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.808 1.255 6.425 1.00 0.00 H new ATOM 0 HG CYS A 11 9.344 2.324 3.912 1.00 0.00 H new ATOM 126 N ASN A 12 7.247 5.408 6.116 1.00 0.00 N ATOM 127 CA ASN A 12 7.415 6.853 6.223 1.00 0.00 C ATOM 128 C ASN A 12 8.879 7.245 6.051 1.00 0.00 C ATOM 129 O ASN A 12 9.446 7.949 6.887 1.00 0.00 O ATOM 130 CB ASN A 12 6.899 7.349 7.575 1.00 0.00 C ATOM 131 CG ASN A 12 5.411 7.644 7.553 1.00 0.00 C ATOM 132 OD1 ASN A 12 4.993 8.792 7.704 1.00 0.00 O ATOM 133 ND2 ASN A 12 4.605 6.606 7.365 1.00 0.00 N ATOM 0 H ASN A 12 6.535 5.114 5.448 1.00 0.00 H new ATOM 0 HA ASN A 12 6.836 7.320 5.427 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.107 6.598 8.338 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.441 8.251 7.859 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.594 6.743 7.341 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.996 5.672 7.244 1.00 0.00 H new ATOM 140 N GLN A 13 9.485 6.784 4.961 1.00 0.00 N ATOM 141 CA GLN A 13 10.884 7.087 4.680 1.00 0.00 C ATOM 142 C GLN A 13 11.046 7.646 3.270 1.00 0.00 C ATOM 143 O GLN A 13 10.211 7.410 2.397 1.00 0.00 O ATOM 144 CB GLN A 13 11.742 5.832 4.845 1.00 0.00 C ATOM 145 CG GLN A 13 11.770 5.297 6.268 1.00 0.00 C ATOM 146 CD GLN A 13 12.903 5.881 7.089 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.899 5.209 7.359 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.757 7.138 7.491 1.00 0.00 N ATOM 0 H GLN A 13 9.030 6.200 4.259 1.00 0.00 H new ATOM 0 HA GLN A 13 11.217 7.842 5.392 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.365 5.054 4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.761 6.055 4.529 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.821 5.521 6.755 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.867 4.212 6.242 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.915 7.658 7.244 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.487 7.584 8.047 1.00 0.00 H new ATOM 157 N VAL A 14 12.127 8.390 3.055 1.00 0.00 N ATOM 158 CA VAL A 14 12.400 8.982 1.751 1.00 0.00 C ATOM 159 C VAL A 14 12.435 7.918 0.660 1.00 0.00 C ATOM 160 O VAL A 14 12.514 6.723 0.946 1.00 0.00 O ATOM 161 CB VAL A 14 13.737 9.746 1.750 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.631 11.009 2.592 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.861 8.853 2.254 1.00 0.00 C ATOM 0 H VAL A 14 12.827 8.597 3.767 1.00 0.00 H new ATOM 0 HA VAL A 14 11.590 9.682 1.546 1.00 0.00 H new ATOM 0 HB VAL A 14 13.967 10.039 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.585 11.536 2.580 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.854 11.655 2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.377 10.742 3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.799 9.409 2.247 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.640 8.528 3.271 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.951 7.981 1.606 1.00 0.00 H new ATOM 173 N SER A 15 12.377 8.360 -0.592 1.00 0.00 N ATOM 174 CA SER A 15 12.399 7.445 -1.728 1.00 0.00 C ATOM 175 C SER A 15 13.832 7.101 -2.121 1.00 0.00 C ATOM 176 O SER A 15 14.484 7.849 -2.850 1.00 0.00 O ATOM 177 CB SER A 15 11.664 8.060 -2.920 1.00 0.00 C ATOM 178 OG SER A 15 12.247 9.297 -3.295 1.00 0.00 O ATOM 0 H SER A 15 12.314 9.346 -0.846 1.00 0.00 H new ATOM 0 HA SER A 15 11.892 6.527 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.692 7.370 -3.764 1.00 0.00 H new ATOM 0 HB3 SER A 15 10.615 8.211 -2.666 1.00 0.00 H new ATOM 0 HG SER A 15 13.223 9.225 -3.252 1.00 0.00 H new ATOM 184 N TYR A 16 14.317 5.965 -1.633 1.00 0.00 N ATOM 185 CA TYR A 16 15.674 5.522 -1.930 1.00 0.00 C ATOM 186 C TYR A 16 15.693 4.046 -2.316 1.00 0.00 C ATOM 187 O TYR A 16 14.741 3.312 -2.054 1.00 0.00 O ATOM 188 CB TYR A 16 16.585 5.757 -0.725 1.00 0.00 C ATOM 189 CG TYR A 16 16.360 4.778 0.405 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.877 3.489 0.346 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.631 5.140 1.530 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.674 2.591 1.376 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.423 4.249 2.565 1.00 0.00 C ATOM 194 CZ TYR A 16 15.947 2.975 2.483 1.00 0.00 C ATOM 195 OH TYR A 16 15.741 2.084 3.511 1.00 0.00 O ATOM 0 H TYR A 16 13.790 5.334 -1.029 1.00 0.00 H new ATOM 0 HA TYR A 16 16.042 6.105 -2.774 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.624 5.693 -1.048 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.428 6.770 -0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.447 3.184 -0.519 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.219 6.136 1.597 1.00 0.00 H new ATOM 0 HE1 TYR A 16 17.083 1.593 1.315 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.854 4.548 3.433 1.00 0.00 H new ATOM 0 HH TYR A 16 15.211 2.513 4.215 1.00 0.00 H new ATOM 205 N GLY A 17 16.786 3.618 -2.941 1.00 0.00 N ATOM 206 CA GLY A 17 16.911 2.232 -3.353 1.00 0.00 C ATOM 207 C GLY A 17 15.865 1.836 -4.377 1.00 0.00 C ATOM 208 O GLY A 17 15.086 2.672 -4.833 1.00 0.00 O ATOM 0 H GLY A 17 17.587 4.207 -3.169 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.904 2.068 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.822 1.587 -2.479 1.00 0.00 H new ATOM 212 N GLU A 18 15.850 0.557 -4.739 1.00 0.00 N ATOM 213 CA GLU A 18 14.894 0.052 -5.718 1.00 0.00 C ATOM 214 C GLU A 18 13.467 0.153 -5.187 1.00 0.00 C ATOM 215 O GLU A 18 13.072 -0.597 -4.294 1.00 0.00 O ATOM 216 CB GLU A 18 15.215 -1.400 -6.076 1.00 0.00 C ATOM 217 CG GLU A 18 16.587 -1.583 -6.702 1.00 0.00 C ATOM 218 CD GLU A 18 17.715 -1.362 -5.712 1.00 0.00 C ATOM 219 OE1 GLU A 18 17.879 -2.204 -4.804 1.00 0.00 O ATOM 220 OE2 GLU A 18 18.431 -0.348 -5.845 1.00 0.00 O ATOM 0 H GLU A 18 16.488 -0.148 -4.370 1.00 0.00 H new ATOM 0 HA GLU A 18 14.974 0.666 -6.615 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.152 -2.010 -5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.457 -1.771 -6.766 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.663 -2.589 -7.114 1.00 0.00 H new ATOM 0 HG3 GLU A 18 16.698 -0.888 -7.534 1.00 0.00 H new ATOM 227 N MET A 19 12.700 1.085 -5.741 1.00 0.00 N ATOM 228 CA MET A 19 11.317 1.284 -5.324 1.00 0.00 C ATOM 229 C MET A 19 10.351 0.891 -6.437 1.00 0.00 C ATOM 230 O MET A 19 10.603 1.154 -7.613 1.00 0.00 O ATOM 231 CB MET A 19 11.086 2.743 -4.925 1.00 0.00 C ATOM 232 CG MET A 19 11.895 3.177 -3.713 1.00 0.00 C ATOM 233 SD MET A 19 11.066 4.453 -2.746 1.00 0.00 S ATOM 234 CE MET A 19 9.634 3.554 -2.155 1.00 0.00 C ATOM 0 H MET A 19 13.012 1.715 -6.480 1.00 0.00 H new ATOM 0 HA MET A 19 11.129 0.645 -4.461 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.337 3.386 -5.769 1.00 0.00 H new ATOM 0 HB3 MET A 19 10.026 2.891 -4.716 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.085 2.311 -3.078 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.865 3.549 -4.043 1.00 0.00 H new ATOM 0 HE1 MET A 19 9.077 4.177 -1.455 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.994 3.295 -2.998 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.958 2.643 -1.652 1.00 0.00 H new ATOM 244 N VAL A 20 9.245 0.258 -6.059 1.00 0.00 N ATOM 245 CA VAL A 20 8.241 -0.171 -7.025 1.00 0.00 C ATOM 246 C VAL A 20 7.001 0.714 -6.960 1.00 0.00 C ATOM 247 O VAL A 20 6.222 0.640 -6.011 1.00 0.00 O ATOM 248 CB VAL A 20 7.825 -1.636 -6.790 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.217 -1.803 -5.406 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.853 -2.093 -7.867 1.00 0.00 C ATOM 0 H VAL A 20 9.022 0.031 -5.090 1.00 0.00 H new ATOM 0 HA VAL A 20 8.695 -0.083 -8.012 1.00 0.00 H new ATOM 0 HB VAL A 20 8.715 -2.262 -6.847 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.929 -2.844 -5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.949 -1.518 -4.650 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.336 -1.167 -5.316 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.570 -3.130 -7.685 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.963 -1.464 -7.844 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.329 -2.013 -8.844 1.00 0.00 H new ATOM 260 N GLY A 21 6.825 1.552 -7.977 1.00 0.00 N ATOM 261 CA GLY A 21 5.678 2.440 -8.016 1.00 0.00 C ATOM 262 C GLY A 21 4.369 1.690 -8.172 1.00 0.00 C ATOM 263 O GLY A 21 4.236 0.833 -9.046 1.00 0.00 O ATOM 0 H GLY A 21 7.456 1.632 -8.774 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.648 3.030 -7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.793 3.141 -8.843 1.00 0.00 H new ATOM 267 N CYS A 22 3.400 2.011 -7.321 1.00 0.00 N ATOM 268 CA CYS A 22 2.096 1.361 -7.366 1.00 0.00 C ATOM 269 C CYS A 22 1.418 1.595 -8.713 1.00 0.00 C ATOM 270 O CYS A 22 1.169 2.735 -9.104 1.00 0.00 O ATOM 271 CB CYS A 22 1.205 1.880 -6.236 1.00 0.00 C ATOM 272 SG CYS A 22 -0.404 1.035 -6.110 1.00 0.00 S ATOM 0 H CYS A 22 3.494 2.718 -6.592 1.00 0.00 H new ATOM 0 HA CYS A 22 2.247 0.289 -7.237 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.736 1.771 -5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.033 2.946 -6.384 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.612 0.679 -4.877 1.00 0.00 H new ATOM 277 N ASP A 23 1.121 0.507 -9.416 1.00 0.00 N ATOM 278 CA ASP A 23 0.470 0.593 -10.718 1.00 0.00 C ATOM 279 C ASP A 23 -0.645 1.634 -10.701 1.00 0.00 C ATOM 280 O ASP A 23 -0.873 2.330 -11.690 1.00 0.00 O ATOM 281 CB ASP A 23 -0.094 -0.770 -11.121 1.00 0.00 C ATOM 282 CG ASP A 23 -0.642 -0.776 -12.534 1.00 0.00 C ATOM 283 OD1 ASP A 23 0.055 -0.278 -13.442 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.770 -1.276 -12.732 1.00 0.00 O ATOM 0 H ASP A 23 1.321 -0.444 -9.106 1.00 0.00 H new ATOM 0 HA ASP A 23 1.217 0.899 -11.450 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.689 -1.523 -11.035 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.885 -1.052 -10.427 1.00 0.00 H new ATOM 289 N ASN A 24 -1.336 1.734 -9.570 1.00 0.00 N ATOM 290 CA ASN A 24 -2.429 2.689 -9.425 1.00 0.00 C ATOM 291 C ASN A 24 -1.894 4.085 -9.119 1.00 0.00 C ATOM 292 O ASN A 24 -1.499 4.375 -7.990 1.00 0.00 O ATOM 293 CB ASN A 24 -3.381 2.241 -8.314 1.00 0.00 C ATOM 294 CG ASN A 24 -4.715 2.960 -8.372 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.265 3.187 -9.449 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.242 3.323 -7.208 1.00 0.00 N ATOM 0 H ASN A 24 -1.159 1.166 -8.741 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.974 2.726 -10.368 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.547 1.167 -8.392 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.915 2.422 -7.345 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.138 3.810 -7.184 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.751 3.114 -6.339 1.00 0.00 H new ATOM 303 N GLN A 25 -1.886 4.945 -10.132 1.00 0.00 N ATOM 304 CA GLN A 25 -1.400 6.310 -9.971 1.00 0.00 C ATOM 305 C GLN A 25 -2.158 7.030 -8.861 1.00 0.00 C ATOM 306 O GLN A 25 -1.609 7.902 -8.186 1.00 0.00 O ATOM 307 CB GLN A 25 -1.541 7.082 -11.284 1.00 0.00 C ATOM 308 CG GLN A 25 -2.952 7.070 -11.849 1.00 0.00 C ATOM 309 CD GLN A 25 -2.988 7.367 -13.335 1.00 0.00 C ATOM 310 OE1 GLN A 25 -2.373 8.326 -13.803 1.00 0.00 O ATOM 311 NE2 GLN A 25 -3.710 6.545 -14.087 1.00 0.00 N ATOM 0 H GLN A 25 -2.210 4.721 -11.073 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.346 6.264 -9.696 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.232 8.115 -11.123 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.860 6.656 -12.021 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.404 6.095 -11.666 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.557 7.806 -11.320 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.204 5.762 -13.658 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.771 6.696 -15.094 1.00 0.00 H new ATOM 320 N ASP A 26 -3.420 6.660 -8.677 1.00 0.00 N ATOM 321 CA ASP A 26 -4.253 7.271 -7.647 1.00 0.00 C ATOM 322 C ASP A 26 -3.651 7.056 -6.262 1.00 0.00 C ATOM 323 O ASP A 26 -3.974 7.773 -5.315 1.00 0.00 O ATOM 324 CB ASP A 26 -5.668 6.692 -7.697 1.00 0.00 C ATOM 325 CG ASP A 26 -6.492 7.272 -8.830 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.376 8.489 -9.084 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.252 6.510 -9.462 1.00 0.00 O ATOM 0 H ASP A 26 -3.889 5.940 -9.227 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.299 8.343 -7.840 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.611 5.609 -7.811 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.171 6.887 -6.750 1.00 0.00 H new ATOM 332 N CYS A 27 -2.775 6.063 -6.151 1.00 0.00 N ATOM 333 CA CYS A 27 -2.128 5.751 -4.883 1.00 0.00 C ATOM 334 C CYS A 27 -1.449 6.987 -4.300 1.00 0.00 C ATOM 335 O CYS A 27 -0.760 7.734 -4.995 1.00 0.00 O ATOM 336 CB CYS A 27 -1.100 4.633 -5.072 1.00 0.00 C ATOM 337 SG CYS A 27 -0.755 3.678 -3.560 1.00 0.00 S ATOM 0 H CYS A 27 -2.497 5.460 -6.925 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.895 5.416 -4.185 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.457 3.953 -5.845 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.169 5.068 -5.435 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.726 2.842 -3.344 1.00 0.00 H new ATOM 342 N PRO A 28 -1.648 7.210 -2.992 1.00 0.00 N ATOM 343 CA PRO A 28 -1.064 8.354 -2.286 1.00 0.00 C ATOM 344 C PRO A 28 0.448 8.232 -2.135 1.00 0.00 C ATOM 345 O PRO A 28 1.143 9.227 -1.928 1.00 0.00 O ATOM 346 CB PRO A 28 -1.744 8.310 -0.915 1.00 0.00 C ATOM 347 CG PRO A 28 -2.131 6.883 -0.730 1.00 0.00 C ATOM 348 CD PRO A 28 -2.459 6.362 -2.102 1.00 0.00 C ATOM 0 HA PRO A 28 -1.221 9.288 -2.825 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.068 8.642 -0.127 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.616 8.964 -0.884 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.318 6.313 -0.280 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.989 6.795 -0.063 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.199 5.308 -2.204 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.523 6.451 -2.322 1.00 0.00 H new ATOM 356 N ILE A 29 0.951 7.006 -2.240 1.00 0.00 N ATOM 357 CA ILE A 29 2.382 6.755 -2.117 1.00 0.00 C ATOM 358 C ILE A 29 3.006 6.452 -3.475 1.00 0.00 C ATOM 359 O ILE A 29 3.968 7.100 -3.884 1.00 0.00 O ATOM 360 CB ILE A 29 2.667 5.582 -1.160 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.881 5.754 0.141 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.158 5.481 -0.876 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.856 4.510 1.001 1.00 0.00 C ATOM 0 H ILE A 29 0.389 6.172 -2.410 1.00 0.00 H new ATOM 0 HA ILE A 29 2.828 7.662 -1.710 1.00 0.00 H new ATOM 0 HB ILE A 29 2.345 4.656 -1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.317 6.573 0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.857 6.041 -0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.344 4.648 -0.198 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.696 5.316 -1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.504 6.407 -0.416 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.281 4.705 1.907 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.393 3.694 0.447 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.875 4.234 1.271 1.00 0.00 H new ATOM 375 N GLU A 30 2.449 5.464 -4.169 1.00 0.00 N ATOM 376 CA GLU A 30 2.951 5.077 -5.482 1.00 0.00 C ATOM 377 C GLU A 30 4.460 4.851 -5.442 1.00 0.00 C ATOM 378 O GLU A 30 5.152 5.036 -6.443 1.00 0.00 O ATOM 379 CB GLU A 30 2.612 6.150 -6.519 1.00 0.00 C ATOM 380 CG GLU A 30 2.711 5.661 -7.954 1.00 0.00 C ATOM 381 CD GLU A 30 3.100 6.763 -8.920 1.00 0.00 C ATOM 382 OE1 GLU A 30 2.233 7.602 -9.244 1.00 0.00 O ATOM 383 OE2 GLU A 30 4.272 6.787 -9.352 1.00 0.00 O ATOM 0 H GLU A 30 1.651 4.918 -3.844 1.00 0.00 H new ATOM 0 HA GLU A 30 2.468 4.142 -5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.601 6.513 -6.337 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.284 6.998 -6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.445 4.858 -8.010 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.753 5.239 -8.257 1.00 0.00 H new ATOM 390 N TRP A 31 4.962 4.450 -4.280 1.00 0.00 N ATOM 391 CA TRP A 31 6.388 4.199 -4.109 1.00 0.00 C ATOM 392 C TRP A 31 6.654 3.423 -2.824 1.00 0.00 C ATOM 393 O TRP A 31 6.590 3.979 -1.727 1.00 0.00 O ATOM 394 CB TRP A 31 7.161 5.519 -4.092 1.00 0.00 C ATOM 395 CG TRP A 31 7.180 6.213 -5.420 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.395 7.260 -5.809 1.00 0.00 C ATOM 397 CD2 TRP A 31 8.026 5.908 -6.534 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.701 7.625 -7.098 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.699 6.811 -7.565 1.00 0.00 C ATOM 400 CE3 TRP A 31 9.028 4.961 -6.761 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.339 6.792 -8.801 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.662 4.944 -7.989 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.317 5.854 -8.996 1.00 0.00 C ATOM 0 H TRP A 31 4.403 4.292 -3.442 1.00 0.00 H new ATOM 0 HA TRP A 31 6.729 3.597 -4.952 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.717 6.182 -3.350 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.186 5.327 -3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.643 7.732 -5.194 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.257 8.379 -7.622 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.302 4.255 -5.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.073 7.493 -9.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.437 4.216 -8.175 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.832 5.815 -9.944 1.00 0.00 H new ATOM 414 N PHE A 32 6.954 2.136 -2.966 1.00 0.00 N ATOM 415 CA PHE A 32 7.229 1.284 -1.815 1.00 0.00 C ATOM 416 C PHE A 32 8.539 0.523 -2.002 1.00 0.00 C ATOM 417 O PHE A 32 8.890 0.134 -3.117 1.00 0.00 O ATOM 418 CB PHE A 32 6.080 0.298 -1.597 1.00 0.00 C ATOM 419 CG PHE A 32 4.734 0.958 -1.499 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.172 1.583 -2.600 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.032 0.953 -0.304 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.934 2.191 -2.513 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.793 1.559 -0.211 1.00 0.00 C ATOM 424 CZ PHE A 32 2.244 2.180 -1.316 1.00 0.00 C ATOM 0 H PHE A 32 7.013 1.660 -3.866 1.00 0.00 H new ATOM 0 HA PHE A 32 7.322 1.922 -0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.066 -0.418 -2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.266 -0.268 -0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.708 1.595 -3.538 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.457 0.471 0.564 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.507 2.674 -3.379 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.255 1.547 0.725 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.277 2.656 -1.244 1.00 0.00 H new ATOM 434 N HIS A 33 9.258 0.316 -0.904 1.00 0.00 N ATOM 435 CA HIS A 33 10.529 -0.398 -0.946 1.00 0.00 C ATOM 436 C HIS A 33 10.310 -1.883 -1.221 1.00 0.00 C ATOM 437 O HIS A 33 9.272 -2.443 -0.867 1.00 0.00 O ATOM 438 CB HIS A 33 11.284 -0.218 0.371 1.00 0.00 C ATOM 439 CG HIS A 33 11.500 1.216 0.746 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.676 2.315 -0.023 1.00 0.00 N flip ATOM 441 CD2 HIS A 33 11.555 1.652 2.053 1.00 0.00 C flip ATOM 442 CE1 HIS A 33 11.832 3.385 0.824 1.00 0.00 C flip ATOM 443 NE2 HIS A 33 11.754 2.958 2.072 1.00 0.00 N flip ATOM 0 H HIS A 33 8.982 0.632 0.026 1.00 0.00 H new ATOM 0 HA HIS A 33 11.125 0.020 -1.758 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.731 -0.714 1.168 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.251 -0.715 0.297 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.452 1.024 2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.992 4.409 0.519 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.834 3.538 2.907 1.00 0.00 H new ATOM 451 N TYR A 34 11.292 -2.514 -1.855 1.00 0.00 N ATOM 452 CA TYR A 34 11.205 -3.933 -2.180 1.00 0.00 C ATOM 453 C TYR A 34 11.222 -4.784 -0.914 1.00 0.00 C ATOM 454 O TYR A 34 10.533 -5.799 -0.825 1.00 0.00 O ATOM 455 CB TYR A 34 12.359 -4.339 -3.097 1.00 0.00 C ATOM 456 CG TYR A 34 12.096 -4.062 -4.560 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.411 -2.922 -4.960 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.534 -4.941 -5.543 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.168 -2.665 -6.295 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.297 -4.692 -6.881 1.00 0.00 C ATOM 461 CZ TYR A 34 11.613 -3.553 -7.252 1.00 0.00 C ATOM 462 OH TYR A 34 11.375 -3.301 -8.584 1.00 0.00 O ATOM 0 H TYR A 34 12.158 -2.065 -2.154 1.00 0.00 H new ATOM 0 HA TYR A 34 10.261 -4.104 -2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.260 -3.807 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.558 -5.403 -2.967 1.00 0.00 H new ATOM 0 HD1 TYR A 34 11.062 -2.224 -4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.069 -5.834 -5.256 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.633 -1.774 -6.588 1.00 0.00 H new ATOM 0 HE2 TYR A 34 12.645 -5.385 -7.632 1.00 0.00 H new ATOM 0 HH TYR A 34 11.755 -4.023 -9.127 1.00 0.00 H new ATOM 472 N GLY A 35 12.016 -4.361 0.065 1.00 0.00 N ATOM 473 CA GLY A 35 12.110 -5.094 1.314 1.00 0.00 C ATOM 474 C GLY A 35 10.903 -4.877 2.205 1.00 0.00 C ATOM 475 O GLY A 35 10.583 -5.719 3.045 1.00 0.00 O ATOM 0 H GLY A 35 12.596 -3.523 0.015 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.214 -6.158 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.010 -4.786 1.846 1.00 0.00 H new ATOM 479 N CYS A 36 10.233 -3.744 2.025 1.00 0.00 N ATOM 480 CA CYS A 36 9.056 -3.416 2.821 1.00 0.00 C ATOM 481 C CYS A 36 7.838 -4.200 2.340 1.00 0.00 C ATOM 482 O CYS A 36 7.036 -4.678 3.142 1.00 0.00 O ATOM 483 CB CYS A 36 8.770 -1.915 2.752 1.00 0.00 C ATOM 484 SG CYS A 36 9.704 -0.924 3.962 1.00 0.00 S ATOM 0 H CYS A 36 10.485 -3.037 1.334 1.00 0.00 H new ATOM 0 HA CYS A 36 9.259 -3.693 3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.002 -1.557 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.704 -1.751 2.910 1.00 0.00 H new ATOM 0 HG CYS A 36 9.454 0.338 3.775 1.00 0.00 H new ATOM 489 N VAL A 37 7.707 -4.329 1.023 1.00 0.00 N ATOM 490 CA VAL A 37 6.589 -5.056 0.434 1.00 0.00 C ATOM 491 C VAL A 37 6.939 -6.524 0.220 1.00 0.00 C ATOM 492 O VAL A 37 6.060 -7.384 0.185 1.00 0.00 O ATOM 493 CB VAL A 37 6.166 -4.439 -0.913 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.893 -2.951 -0.757 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.232 -4.686 -1.970 1.00 0.00 C ATOM 0 H VAL A 37 8.361 -3.939 0.344 1.00 0.00 H new ATOM 0 HA VAL A 37 5.759 -4.982 1.136 1.00 0.00 H new ATOM 0 HB VAL A 37 5.244 -4.920 -1.240 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.596 -2.533 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.092 -2.802 -0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.796 -2.450 -0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.917 -4.244 -2.915 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.171 -4.233 -1.652 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.373 -5.759 -2.101 1.00 0.00 H new ATOM 505 N GLY A 38 8.231 -6.804 0.078 1.00 0.00 N ATOM 506 CA GLY A 38 8.675 -8.170 -0.130 1.00 0.00 C ATOM 507 C GLY A 38 8.759 -8.535 -1.598 1.00 0.00 C ATOM 508 O GLY A 38 7.971 -9.343 -2.091 1.00 0.00 O ATOM 0 H GLY A 38 8.978 -6.110 0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.653 -8.305 0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.989 -8.852 0.372 1.00 0.00 H new ATOM 512 N LEU A 39 9.716 -7.938 -2.301 1.00 0.00 N ATOM 513 CA LEU A 39 9.900 -8.203 -3.723 1.00 0.00 C ATOM 514 C LEU A 39 11.359 -8.521 -4.034 1.00 0.00 C ATOM 515 O LEU A 39 12.128 -7.643 -4.425 1.00 0.00 O ATOM 516 CB LEU A 39 9.441 -7.001 -4.550 1.00 0.00 C ATOM 517 CG LEU A 39 7.945 -6.933 -4.863 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.589 -5.589 -5.479 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.542 -8.070 -5.791 1.00 0.00 C ATOM 0 H LEU A 39 10.376 -7.267 -1.909 1.00 0.00 H new ATOM 0 HA LEU A 39 9.294 -9.070 -3.986 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.722 -6.091 -4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.989 -7.003 -5.492 1.00 0.00 H new ATOM 0 HG LEU A 39 7.393 -7.039 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.521 -5.559 -5.695 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.841 -4.791 -4.781 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.150 -5.452 -6.404 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.475 -8.006 -6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.102 -7.995 -6.723 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.760 -9.025 -5.313 1.00 0.00 H new ATOM 531 N THR A 40 11.734 -9.785 -3.860 1.00 0.00 N ATOM 532 CA THR A 40 13.100 -10.220 -4.122 1.00 0.00 C ATOM 533 C THR A 40 13.593 -9.700 -5.468 1.00 0.00 C ATOM 534 O THR A 40 14.791 -9.501 -5.664 1.00 0.00 O ATOM 535 CB THR A 40 13.214 -11.756 -4.105 1.00 0.00 C ATOM 536 OG1 THR A 40 12.392 -12.320 -5.133 1.00 0.00 O ATOM 537 CG2 THR A 40 12.797 -12.314 -2.752 1.00 0.00 C ATOM 0 H THR A 40 11.110 -10.525 -3.539 1.00 0.00 H new ATOM 0 HA THR A 40 13.721 -9.809 -3.326 1.00 0.00 H new ATOM 0 HB THR A 40 14.255 -12.023 -4.286 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.472 -13.297 -5.116 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.886 -13.400 -2.763 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.443 -11.905 -1.975 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.763 -12.036 -2.547 1.00 0.00 H new ATOM 545 N GLU A 41 12.661 -9.483 -6.391 1.00 0.00 N ATOM 546 CA GLU A 41 13.003 -8.986 -7.718 1.00 0.00 C ATOM 547 C GLU A 41 11.827 -8.238 -8.339 1.00 0.00 C ATOM 548 O GLU A 41 10.765 -8.115 -7.730 1.00 0.00 O ATOM 549 CB GLU A 41 13.423 -10.143 -8.628 1.00 0.00 C ATOM 550 CG GLU A 41 12.251 -10.881 -9.254 1.00 0.00 C ATOM 551 CD GLU A 41 12.567 -12.335 -9.548 1.00 0.00 C ATOM 552 OE1 GLU A 41 12.611 -13.137 -8.591 1.00 0.00 O ATOM 553 OE2 GLU A 41 12.771 -12.670 -10.733 1.00 0.00 O ATOM 0 H GLU A 41 11.664 -9.643 -6.244 1.00 0.00 H new ATOM 0 HA GLU A 41 13.838 -8.293 -7.614 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.064 -9.757 -9.421 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.020 -10.849 -8.051 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.393 -10.828 -8.584 1.00 0.00 H new ATOM 0 HG3 GLU A 41 11.964 -10.381 -10.179 1.00 0.00 H new ATOM 560 N ALA A 42 12.026 -7.739 -9.555 1.00 0.00 N ATOM 561 CA ALA A 42 10.983 -7.003 -10.259 1.00 0.00 C ATOM 562 C ALA A 42 9.825 -7.921 -10.637 1.00 0.00 C ATOM 563 O ALA A 42 10.014 -8.999 -11.201 1.00 0.00 O ATOM 564 CB ALA A 42 11.555 -6.334 -11.499 1.00 0.00 C ATOM 0 H ALA A 42 12.900 -7.831 -10.073 1.00 0.00 H new ATOM 0 HA ALA A 42 10.599 -6.233 -9.589 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.765 -5.788 -12.015 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.344 -5.641 -11.207 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.966 -7.093 -12.165 1.00 0.00 H new ATOM 570 N PRO A 43 8.597 -7.486 -10.319 1.00 0.00 N ATOM 571 CA PRO A 43 7.384 -8.254 -10.617 1.00 0.00 C ATOM 572 C PRO A 43 7.085 -8.309 -12.111 1.00 0.00 C ATOM 573 O PRO A 43 6.938 -7.276 -12.764 1.00 0.00 O ATOM 574 CB PRO A 43 6.286 -7.482 -9.880 1.00 0.00 C ATOM 575 CG PRO A 43 6.804 -6.089 -9.780 1.00 0.00 C ATOM 576 CD PRO A 43 8.297 -6.211 -9.646 1.00 0.00 C ATOM 0 HA PRO A 43 7.474 -9.295 -10.307 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.344 -7.516 -10.427 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.098 -7.906 -8.894 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.538 -5.509 -10.664 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.376 -5.574 -8.920 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.813 -5.376 -10.120 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.607 -6.226 -8.601 1.00 0.00 H new ATOM 584 N LYS A 44 6.995 -9.522 -12.647 1.00 0.00 N ATOM 585 CA LYS A 44 6.711 -9.713 -14.064 1.00 0.00 C ATOM 586 C LYS A 44 5.381 -9.071 -14.444 1.00 0.00 C ATOM 587 O LYS A 44 5.321 -8.226 -15.337 1.00 0.00 O ATOM 588 CB LYS A 44 6.684 -11.205 -14.403 1.00 0.00 C ATOM 589 CG LYS A 44 8.060 -11.849 -14.424 1.00 0.00 C ATOM 590 CD LYS A 44 8.852 -11.431 -15.652 1.00 0.00 C ATOM 591 CE LYS A 44 8.369 -12.154 -16.900 1.00 0.00 C ATOM 592 NZ LYS A 44 8.986 -11.599 -18.136 1.00 0.00 N ATOM 0 H LYS A 44 7.115 -10.388 -12.121 1.00 0.00 H new ATOM 0 HA LYS A 44 7.504 -9.231 -14.636 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.061 -11.723 -13.674 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.214 -11.339 -15.377 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.608 -11.569 -13.524 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.955 -12.934 -14.409 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.761 -10.354 -15.796 1.00 0.00 H new ATOM 0 HD3 LYS A 44 9.909 -11.643 -15.494 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.607 -13.215 -16.820 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.284 -12.075 -16.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.631 -12.118 -18.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.738 -10.593 -18.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.020 -11.697 -18.082 1.00 0.00 H new ATOM 606 N GLY A 45 4.316 -9.476 -13.759 1.00 0.00 N ATOM 607 CA GLY A 45 3.001 -8.928 -14.039 1.00 0.00 C ATOM 608 C GLY A 45 2.786 -7.575 -13.390 1.00 0.00 C ATOM 609 O GLY A 45 3.735 -6.818 -13.187 1.00 0.00 O ATOM 0 H GLY A 45 4.340 -10.174 -13.015 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.872 -8.835 -15.117 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.239 -9.622 -13.685 1.00 0.00 H new ATOM 613 N LYS A 46 1.535 -7.269 -13.065 1.00 0.00 N ATOM 614 CA LYS A 46 1.197 -5.998 -12.435 1.00 0.00 C ATOM 615 C LYS A 46 1.270 -6.107 -10.916 1.00 0.00 C ATOM 616 O LYS A 46 0.658 -6.992 -10.318 1.00 0.00 O ATOM 617 CB LYS A 46 -0.205 -5.552 -12.859 1.00 0.00 C ATOM 618 CG LYS A 46 -0.274 -5.037 -14.286 1.00 0.00 C ATOM 619 CD LYS A 46 0.234 -3.608 -14.388 1.00 0.00 C ATOM 620 CE LYS A 46 0.191 -3.103 -15.822 1.00 0.00 C ATOM 621 NZ LYS A 46 -1.122 -2.484 -16.153 1.00 0.00 N ATOM 0 H LYS A 46 0.738 -7.884 -13.227 1.00 0.00 H new ATOM 0 HA LYS A 46 1.923 -5.254 -12.763 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.892 -6.391 -12.751 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.548 -4.770 -12.182 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.318 -5.682 -14.936 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.303 -5.085 -14.642 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.371 -2.959 -13.754 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.256 -3.556 -14.013 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.985 -2.372 -15.974 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.385 -3.931 -16.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.111 -2.153 -17.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.878 -3.188 -16.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -1.296 -1.678 -15.519 1.00 0.00 H new ATOM 635 N TRP A 47 2.021 -5.202 -10.298 1.00 0.00 N ATOM 636 CA TRP A 47 2.172 -5.197 -8.847 1.00 0.00 C ATOM 637 C TRP A 47 1.330 -4.094 -8.216 1.00 0.00 C ATOM 638 O TRP A 47 1.331 -2.954 -8.684 1.00 0.00 O ATOM 639 CB TRP A 47 3.642 -5.014 -8.468 1.00 0.00 C ATOM 640 CG TRP A 47 3.874 -4.986 -6.987 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.095 -6.059 -6.172 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.906 -3.827 -6.147 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.263 -5.637 -4.875 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.152 -4.272 -4.833 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.753 -2.457 -6.376 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.247 -3.395 -3.756 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.846 -1.588 -5.306 1.00 0.00 C ATOM 648 CH2 TRP A 47 4.092 -2.059 -4.009 1.00 0.00 C ATOM 0 H TRP A 47 2.534 -4.463 -10.778 1.00 0.00 H new ATOM 0 HA TRP A 47 1.823 -6.157 -8.467 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.226 -5.824 -8.905 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.009 -4.085 -8.904 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.132 -7.088 -6.499 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.441 -6.242 -4.073 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.565 -2.084 -7.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.436 -3.756 -2.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.727 -0.527 -5.472 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.161 -1.354 -3.194 1.00 0.00 H new ATOM 659 N TYR A 48 0.612 -4.438 -7.153 1.00 0.00 N ATOM 660 CA TYR A 48 -0.237 -3.476 -6.460 1.00 0.00 C ATOM 661 C TYR A 48 0.098 -3.427 -4.972 1.00 0.00 C ATOM 662 O TYR A 48 -0.053 -4.418 -4.257 1.00 0.00 O ATOM 663 CB TYR A 48 -1.712 -3.835 -6.651 1.00 0.00 C ATOM 664 CG TYR A 48 -2.197 -3.665 -8.072 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.426 -2.402 -8.603 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.428 -4.768 -8.885 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.871 -2.242 -9.901 1.00 0.00 C ATOM 668 CE2 TYR A 48 -2.870 -4.618 -10.185 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.091 -3.353 -10.688 1.00 0.00 C ATOM 670 OH TYR A 48 -3.533 -3.199 -11.982 1.00 0.00 O ATOM 0 H TYR A 48 0.601 -5.376 -6.752 1.00 0.00 H new ATOM 0 HA TYR A 48 -0.052 -2.491 -6.888 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.868 -4.869 -6.344 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.317 -3.212 -5.992 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.253 -1.530 -7.990 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.259 -5.760 -8.493 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.046 -1.253 -10.297 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.042 -5.486 -10.804 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.995 -2.515 -12.432 1.00 0.00 H new ATOM 680 N CYS A 49 0.553 -2.266 -4.513 1.00 0.00 N ATOM 681 CA CYS A 49 0.910 -2.085 -3.111 1.00 0.00 C ATOM 682 C CYS A 49 -0.114 -2.754 -2.198 1.00 0.00 C ATOM 683 O CYS A 49 -1.269 -2.965 -2.569 1.00 0.00 O ATOM 684 CB CYS A 49 1.010 -0.595 -2.777 1.00 0.00 C ATOM 685 SG CYS A 49 -0.596 0.207 -2.467 1.00 0.00 S ATOM 0 H CYS A 49 0.683 -1.436 -5.092 1.00 0.00 H new ATOM 0 HA CYS A 49 1.880 -2.554 -2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.641 -0.472 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.508 -0.082 -3.600 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.549 1.443 -2.868 1.00 0.00 H new ATOM 690 N PRO A 50 0.319 -3.097 -0.976 1.00 0.00 N ATOM 691 CA PRO A 50 -0.544 -3.747 0.016 1.00 0.00 C ATOM 692 C PRO A 50 -1.619 -2.808 0.552 1.00 0.00 C ATOM 693 O PRO A 50 -2.549 -3.241 1.233 1.00 0.00 O ATOM 694 CB PRO A 50 0.430 -4.137 1.131 1.00 0.00 C ATOM 695 CG PRO A 50 1.560 -3.175 1.002 1.00 0.00 C ATOM 696 CD PRO A 50 1.683 -2.876 -0.467 1.00 0.00 C ATOM 0 HA PRO A 50 -1.089 -4.591 -0.407 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.041 -4.065 2.111 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.771 -5.166 1.016 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.365 -2.266 1.570 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.484 -3.603 1.392 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.016 -1.853 -0.642 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.404 -3.534 -0.952 1.00 0.00 H new ATOM 704 N GLN A 51 -1.486 -1.523 0.240 1.00 0.00 N ATOM 705 CA GLN A 51 -2.447 -0.524 0.692 1.00 0.00 C ATOM 706 C GLN A 51 -3.668 -0.491 -0.222 1.00 0.00 C ATOM 707 O GLN A 51 -4.768 -0.139 0.205 1.00 0.00 O ATOM 708 CB GLN A 51 -1.794 0.858 0.741 1.00 0.00 C ATOM 709 CG GLN A 51 -1.152 1.180 2.080 1.00 0.00 C ATOM 710 CD GLN A 51 -0.391 2.491 2.063 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.743 2.571 2.537 1.00 0.00 O ATOM 712 NE2 GLN A 51 -1.012 3.529 1.514 1.00 0.00 N ATOM 0 H GLN A 51 -0.722 -1.149 -0.324 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.774 -0.799 1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.036 0.921 -0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.546 1.614 0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.924 1.223 2.848 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.473 0.374 2.356 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.952 3.418 1.133 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.549 4.437 1.473 1.00 0.00 H new ATOM 721 N CYS A 52 -3.467 -0.859 -1.483 1.00 0.00 N ATOM 722 CA CYS A 52 -4.549 -0.871 -2.459 1.00 0.00 C ATOM 723 C CYS A 52 -5.247 -2.228 -2.481 1.00 0.00 C ATOM 724 O CYS A 52 -6.460 -2.319 -2.285 1.00 0.00 O ATOM 725 CB CYS A 52 -4.012 -0.538 -3.852 1.00 0.00 C ATOM 726 SG CYS A 52 -3.678 1.233 -4.117 1.00 0.00 S ATOM 0 H CYS A 52 -2.563 -1.153 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.276 -0.113 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.092 -1.099 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.732 -0.877 -4.597 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.587 1.370 -4.810 1.00 0.00 H new ATOM 731 N THR A 53 -4.473 -3.282 -2.721 1.00 0.00 N ATOM 732 CA THR A 53 -5.015 -4.633 -2.770 1.00 0.00 C ATOM 733 C THR A 53 -5.931 -4.902 -1.581 1.00 0.00 C ATOM 734 O THR A 53 -6.877 -5.683 -1.679 1.00 0.00 O ATOM 735 CB THR A 53 -3.892 -5.688 -2.787 1.00 0.00 C ATOM 736 OG1 THR A 53 -2.981 -5.417 -3.858 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.468 -7.088 -2.947 1.00 0.00 C ATOM 0 H THR A 53 -3.468 -3.225 -2.885 1.00 0.00 H new ATOM 0 HA THR A 53 -5.590 -4.709 -3.693 1.00 0.00 H new ATOM 0 HB THR A 53 -3.361 -5.636 -1.837 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.139 -5.074 -3.492 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.657 -7.816 -2.956 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.139 -7.303 -2.115 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.021 -7.149 -3.884 1.00 0.00 H new ATOM 745 N ALA A 54 -5.643 -4.249 -0.460 1.00 0.00 N ATOM 746 CA ALA A 54 -6.444 -4.416 0.747 1.00 0.00 C ATOM 747 C ALA A 54 -7.756 -3.646 0.646 1.00 0.00 C ATOM 748 O ALA A 54 -8.808 -4.139 1.051 1.00 0.00 O ATOM 749 CB ALA A 54 -5.657 -3.964 1.968 1.00 0.00 C ATOM 0 H ALA A 54 -4.862 -3.600 -0.362 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.682 -5.474 0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.266 -4.094 2.862 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.749 -4.561 2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.390 -2.913 1.860 1.00 0.00 H new ATOM 755 N ALA A 55 -7.686 -2.435 0.104 1.00 0.00 N ATOM 756 CA ALA A 55 -8.869 -1.598 -0.051 1.00 0.00 C ATOM 757 C ALA A 55 -9.787 -2.141 -1.141 1.00 0.00 C ATOM 758 O ALA A 55 -10.993 -2.278 -0.938 1.00 0.00 O ATOM 759 CB ALA A 55 -8.465 -0.165 -0.365 1.00 0.00 C ATOM 0 H ALA A 55 -6.822 -2.012 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.418 -1.611 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.359 0.449 -0.478 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.856 0.228 0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.891 -0.144 -1.291 1.00 0.00 H new ATOM 765 N MET A 56 -9.208 -2.448 -2.297 1.00 0.00 N ATOM 766 CA MET A 56 -9.975 -2.977 -3.419 1.00 0.00 C ATOM 767 C MET A 56 -10.722 -4.245 -3.017 1.00 0.00 C ATOM 768 O MET A 56 -11.867 -4.456 -3.417 1.00 0.00 O ATOM 769 CB MET A 56 -9.052 -3.269 -4.603 1.00 0.00 C ATOM 770 CG MET A 56 -8.358 -2.032 -5.151 1.00 0.00 C ATOM 771 SD MET A 56 -7.750 -2.265 -6.833 1.00 0.00 S ATOM 772 CE MET A 56 -6.067 -2.789 -6.516 1.00 0.00 C ATOM 0 H MET A 56 -8.211 -2.340 -2.481 1.00 0.00 H new ATOM 0 HA MET A 56 -10.706 -2.224 -3.714 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.297 -3.993 -4.295 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.633 -3.733 -5.400 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.053 -1.192 -5.133 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.524 -1.770 -4.500 1.00 0.00 H new ATOM 0 HE1 MET A 56 -5.772 -3.534 -7.255 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.400 -1.929 -6.581 1.00 0.00 H new ATOM 0 HE3 MET A 56 -6.003 -3.223 -5.518 1.00 0.00 H new ATOM 782 N LYS A 57 -10.066 -5.086 -2.225 1.00 0.00 N ATOM 783 CA LYS A 57 -10.668 -6.333 -1.768 1.00 0.00 C ATOM 784 C LYS A 57 -11.879 -6.061 -0.881 1.00 0.00 C ATOM 785 O LYS A 57 -12.945 -6.645 -1.073 1.00 0.00 O ATOM 786 CB LYS A 57 -9.639 -7.169 -1.002 1.00 0.00 C ATOM 787 CG LYS A 57 -8.820 -8.088 -1.891 1.00 0.00 C ATOM 788 CD LYS A 57 -7.928 -9.006 -1.072 1.00 0.00 C ATOM 789 CE LYS A 57 -6.700 -8.274 -0.553 1.00 0.00 C ATOM 790 NZ LYS A 57 -5.935 -9.097 0.425 1.00 0.00 N ATOM 0 H LYS A 57 -9.117 -4.927 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 57 -11.000 -6.889 -2.645 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.965 -6.500 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.156 -7.768 -0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.488 -8.686 -2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.207 -7.491 -2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.494 -9.410 -0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.616 -9.853 -1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.053 -8.011 -1.390 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.006 -7.341 -0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.106 -8.563 0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.544 -9.327 1.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.620 -9.976 -0.032 1.00 0.00 H new