USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 26 ASN :FLIP amide:sc= -6.54! C(o=-8.2!,f=-6.5!) USER MOD Set 1.2: A 41 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 7 THR OG1 : rot 36:sc= 0.265 USER MOD Set 2.2: A 11 GLN :FLIP amide:sc= -6.71! C(o=-9.1!,f=-6.4!) USER MOD Single : A 1 VAL N :NH3+ 158:sc= -0.165 (180deg=-0.838) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.861! USER MOD Single : A 9 SER OG : rot -124:sc= 1.17 USER MOD Single : A 12 ASN : amide:sc= -7.86! C(o=-7.9!,f=-18!) USER MOD Single : A 19 SER OG : rot 61:sc= 0.615! USER MOD Single : A 20 ASN :FLIP amide:sc= -0.106 F(o=-1.1!,f=-0.11) USER MOD Single : A 24 GLN : amide:sc= -0.0179 K(o=-0.018,f=-1.3!) USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= -0.295 (180deg=-1.02) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.92! C(o=-1.9!,f=-14!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.52 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.706 6.297 -6.489 1.00 0.00 N ATOM 2 CA VAL A 1 -14.367 6.153 -5.046 1.00 0.00 C ATOM 3 C VAL A 1 -12.873 5.879 -4.887 1.00 0.00 C ATOM 4 O VAL A 1 -12.287 5.154 -5.666 1.00 0.00 O ATOM 5 CB VAL A 1 -15.143 4.988 -4.422 1.00 0.00 C ATOM 6 CG1 VAL A 1 -15.076 3.776 -5.357 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.504 4.621 -3.080 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.720 6.111 -6.628 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.485 7.264 -6.803 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.150 5.617 -7.046 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.636 7.081 -4.542 1.00 0.00 H new ATOM 0 HB VAL A 1 -16.183 5.279 -4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -15.627 2.945 -4.916 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.518 4.034 -6.320 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.036 3.485 -5.502 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -15.052 3.793 -2.631 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -13.467 4.326 -3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.538 5.482 -2.413 1.00 0.00 H new ATOM 19 N VAL A 2 -12.291 6.478 -3.881 1.00 0.00 N ATOM 20 CA VAL A 2 -10.847 6.238 -3.604 1.00 0.00 C ATOM 21 C VAL A 2 -10.708 5.573 -2.240 1.00 0.00 C ATOM 22 O VAL A 2 -11.654 5.524 -1.479 1.00 0.00 O ATOM 23 CB VAL A 2 -10.108 7.581 -3.594 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.594 7.340 -3.622 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.510 8.387 -4.833 1.00 0.00 C ATOM 0 H VAL A 2 -12.754 7.122 -3.240 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.422 5.593 -4.373 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.371 8.131 -2.690 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.073 8.297 -3.615 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.301 6.761 -2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.330 6.790 -4.525 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.987 9.343 -4.830 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.244 7.830 -5.731 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.586 8.562 -4.820 1.00 0.00 H new ATOM 35 N TYR A 3 -9.541 5.081 -1.954 1.00 0.00 N ATOM 36 CA TYR A 3 -9.341 4.408 -0.641 1.00 0.00 C ATOM 37 C TYR A 3 -8.703 5.370 0.355 1.00 0.00 C ATOM 38 O TYR A 3 -8.607 6.556 0.103 1.00 0.00 O ATOM 39 CB TYR A 3 -8.427 3.196 -0.834 1.00 0.00 C ATOM 40 CG TYR A 3 -9.243 2.046 -1.426 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.091 1.307 -0.625 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.147 1.731 -2.766 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.835 0.274 -1.156 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.890 0.696 -3.298 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.741 -0.041 -2.496 1.00 0.00 C ATOM 46 OH TYR A 3 -11.487 -1.075 -3.027 1.00 0.00 O ATOM 0 H TYR A 3 -8.723 5.113 -2.563 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.308 4.089 -0.252 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.599 3.450 -1.496 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.992 2.897 0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.172 1.540 0.426 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.485 2.299 -3.404 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.497 -0.293 -0.518 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.806 0.460 -4.349 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.298 -1.157 -3.985 1.00 0.00 H new ATOM 56 N THR A 4 -8.276 4.833 1.463 1.00 0.00 N ATOM 57 CA THR A 4 -7.630 5.679 2.495 1.00 0.00 C ATOM 58 C THR A 4 -6.137 5.418 2.461 1.00 0.00 C ATOM 59 O THR A 4 -5.668 4.655 1.649 1.00 0.00 O ATOM 60 CB THR A 4 -8.202 5.305 3.873 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.176 5.595 4.809 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.427 3.794 3.989 1.00 0.00 C ATOM 0 H THR A 4 -8.348 3.843 1.696 1.00 0.00 H new ATOM 0 HA THR A 4 -7.820 6.735 2.305 1.00 0.00 H new ATOM 0 HB THR A 4 -9.140 5.838 4.032 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.486 5.376 5.713 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.832 3.561 4.974 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.131 3.471 3.222 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.479 3.274 3.854 1.00 0.00 H new ATOM 70 N ASP A 5 -5.414 6.048 3.319 1.00 0.00 N ATOM 71 CA ASP A 5 -3.965 5.813 3.323 1.00 0.00 C ATOM 72 C ASP A 5 -3.624 4.639 4.225 1.00 0.00 C ATOM 73 O ASP A 5 -4.373 4.288 5.116 1.00 0.00 O ATOM 74 CB ASP A 5 -3.269 7.058 3.844 1.00 0.00 C ATOM 75 CG ASP A 5 -4.092 8.293 3.472 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.060 8.531 4.175 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.707 8.928 2.504 1.00 0.00 O ATOM 0 H ASP A 5 -5.760 6.711 4.013 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.635 5.588 2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.153 6.997 4.926 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.268 7.133 3.420 1.00 0.00 H new ATOM 82 N CYS A 6 -2.501 4.061 3.969 1.00 0.00 N ATOM 83 CA CYS A 6 -2.047 2.931 4.817 1.00 0.00 C ATOM 84 C CYS A 6 -1.586 3.418 6.171 1.00 0.00 C ATOM 85 O CYS A 6 -1.557 4.601 6.450 1.00 0.00 O ATOM 86 CB CYS A 6 -0.812 2.301 4.171 1.00 0.00 C ATOM 87 SG CYS A 6 -1.027 0.933 3.044 1.00 0.00 S ATOM 0 H CYS A 6 -1.871 4.318 3.209 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.881 2.236 4.918 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.283 3.089 3.635 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.156 1.966 4.974 1.00 0.00 H new ATOM 92 N THR A 7 -1.243 2.471 6.975 1.00 0.00 N ATOM 93 CA THR A 7 -0.696 2.786 8.329 1.00 0.00 C ATOM 94 C THR A 7 0.664 2.142 8.495 1.00 0.00 C ATOM 95 O THR A 7 1.454 2.518 9.338 1.00 0.00 O ATOM 96 CB THR A 7 -1.655 2.267 9.408 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.194 1.066 8.873 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.861 3.196 9.581 1.00 0.00 C ATOM 0 H THR A 7 -1.314 1.476 6.761 1.00 0.00 H new ATOM 0 HA THR A 7 -0.593 3.866 8.432 1.00 0.00 H new ATOM 0 HB THR A 7 -1.125 2.170 10.355 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.504 0.600 8.356 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.519 2.798 10.353 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.517 4.188 9.874 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.406 3.264 8.639 1.00 0.00 H new ATOM 106 N GLU A 8 0.885 1.194 7.681 1.00 0.00 N ATOM 107 CA GLU A 8 2.192 0.473 7.688 1.00 0.00 C ATOM 108 C GLU A 8 2.377 -0.312 6.387 1.00 0.00 C ATOM 109 O GLU A 8 1.437 -0.557 5.658 1.00 0.00 O ATOM 110 CB GLU A 8 2.263 -0.475 8.891 1.00 0.00 C ATOM 111 CG GLU A 8 1.098 -1.464 8.847 1.00 0.00 C ATOM 112 CD GLU A 8 0.660 -1.784 10.278 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.512 -2.260 11.011 1.00 0.00 O ATOM 114 OE2 GLU A 8 -0.501 -1.532 10.558 1.00 0.00 O ATOM 0 H GLU A 8 0.216 0.862 6.986 1.00 0.00 H new ATOM 0 HA GLU A 8 2.994 1.207 7.767 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.210 -1.015 8.883 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.230 0.097 9.818 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.266 -1.040 8.285 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.399 -2.377 8.333 1.00 0.00 H new ATOM 121 N SER A 9 3.591 -0.690 6.139 1.00 0.00 N ATOM 122 CA SER A 9 3.916 -1.412 4.897 1.00 0.00 C ATOM 123 C SER A 9 3.255 -2.805 4.879 1.00 0.00 C ATOM 124 O SER A 9 2.889 -3.329 5.911 1.00 0.00 O ATOM 125 CB SER A 9 5.432 -1.532 4.886 1.00 0.00 C ATOM 126 OG SER A 9 5.856 -0.536 5.805 1.00 0.00 O ATOM 0 H SER A 9 4.384 -0.524 6.758 1.00 0.00 H new ATOM 0 HA SER A 9 3.545 -0.887 4.017 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.757 -2.526 5.194 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.840 -1.358 3.890 1.00 0.00 H new ATOM 0 HG SER A 9 6.478 0.076 5.360 1.00 0.00 H new ATOM 132 N GLY A 10 3.119 -3.377 3.697 1.00 0.00 N ATOM 133 CA GLY A 10 2.461 -4.730 3.604 1.00 0.00 C ATOM 134 C GLY A 10 0.950 -4.620 3.300 1.00 0.00 C ATOM 135 O GLY A 10 0.356 -5.545 2.783 1.00 0.00 O ATOM 0 H GLY A 10 3.428 -2.976 2.811 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.946 -5.316 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.604 -5.268 4.541 1.00 0.00 H new ATOM 139 N GLN A 11 0.366 -3.501 3.624 1.00 0.00 N ATOM 140 CA GLN A 11 -1.110 -3.333 3.387 1.00 0.00 C ATOM 141 C GLN A 11 -1.447 -3.430 1.887 1.00 0.00 C ATOM 142 O GLN A 11 -0.629 -3.867 1.102 1.00 0.00 O ATOM 143 CB GLN A 11 -1.517 -1.980 3.938 1.00 0.00 C ATOM 144 CG GLN A 11 -2.287 -2.170 5.241 1.00 0.00 C ATOM 145 CD GLN A 11 -2.367 -0.827 5.967 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.340 -0.423 6.655 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -3.361 -0.133 5.910 1.00 0.00 N flip ATOM 0 H GLN A 11 0.835 -2.696 4.040 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.658 -4.130 3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.633 -1.366 4.112 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.135 -1.451 3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.288 -2.548 5.036 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.790 -2.909 5.869 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.170 -0.444 5.372 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.387 0.761 6.400 1.00 0.00 H new ATOM 156 N ASN A 12 -2.651 -3.022 1.515 1.00 0.00 N ATOM 157 CA ASN A 12 -3.052 -3.180 0.076 1.00 0.00 C ATOM 158 C ASN A 12 -3.918 -2.058 -0.466 1.00 0.00 C ATOM 159 O ASN A 12 -3.435 -1.196 -1.159 1.00 0.00 O ATOM 160 CB ASN A 12 -3.809 -4.514 -0.052 1.00 0.00 C ATOM 161 CG ASN A 12 -4.151 -4.789 -1.518 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.903 -4.067 -2.138 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.629 -5.830 -2.106 1.00 0.00 N ATOM 0 H ASN A 12 -3.349 -2.600 2.128 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.139 -3.155 -0.518 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.200 -5.326 0.345 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.722 -4.481 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.854 -6.032 -3.080 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.996 -6.442 -1.592 1.00 0.00 H new ATOM 170 N LEU A 13 -5.156 -2.083 -0.164 1.00 0.00 N ATOM 171 CA LEU A 13 -6.053 -1.093 -0.784 1.00 0.00 C ATOM 172 C LEU A 13 -5.871 0.274 -0.158 1.00 0.00 C ATOM 173 O LEU A 13 -6.829 0.917 0.194 1.00 0.00 O ATOM 174 CB LEU A 13 -7.501 -1.544 -0.592 1.00 0.00 C ATOM 175 CG LEU A 13 -7.766 -2.781 -1.470 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.144 -3.364 -1.132 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.740 -2.393 -2.958 1.00 0.00 C ATOM 0 H LEU A 13 -5.596 -2.739 0.482 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.812 -1.022 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.685 -1.781 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.184 -0.739 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.989 -3.521 -1.276 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.331 -4.240 -1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.169 -3.653 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.912 -2.614 -1.320 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.929 -3.277 -3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.510 -1.646 -3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.763 -1.981 -3.209 1.00 0.00 H new ATOM 189 N CYS A 14 -4.635 0.698 -0.041 1.00 0.00 N ATOM 190 CA CYS A 14 -4.381 2.060 0.527 1.00 0.00 C ATOM 191 C CYS A 14 -3.639 2.915 -0.456 1.00 0.00 C ATOM 192 O CYS A 14 -3.728 2.729 -1.641 1.00 0.00 O ATOM 193 CB CYS A 14 -3.486 1.957 1.733 1.00 0.00 C ATOM 194 SG CYS A 14 -1.726 1.788 1.394 1.00 0.00 S ATOM 0 H CYS A 14 -3.804 0.170 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.352 2.490 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.634 2.845 2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.806 1.101 2.327 1.00 0.00 H new ATOM 199 N LEU A 15 -2.893 3.835 0.092 1.00 0.00 N ATOM 200 CA LEU A 15 -2.086 4.748 -0.754 1.00 0.00 C ATOM 201 C LEU A 15 -0.628 4.672 -0.368 1.00 0.00 C ATOM 202 O LEU A 15 -0.289 4.718 0.799 1.00 0.00 O ATOM 203 CB LEU A 15 -2.579 6.169 -0.562 1.00 0.00 C ATOM 204 CG LEU A 15 -4.038 6.247 -0.987 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.736 7.305 -0.158 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.107 6.617 -2.454 1.00 0.00 C ATOM 0 H LEU A 15 -2.810 3.991 1.097 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.192 4.451 -1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.474 6.466 0.481 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.977 6.860 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.526 5.285 -0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.783 7.368 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.674 7.040 0.897 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.254 8.269 -0.319 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.150 6.675 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.628 7.584 -2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.593 5.859 -3.045 1.00 0.00 H new ATOM 218 N CYS A 16 0.205 4.557 -1.362 1.00 0.00 N ATOM 219 CA CYS A 16 1.679 4.478 -1.081 1.00 0.00 C ATOM 220 C CYS A 16 2.412 5.621 -1.768 1.00 0.00 C ATOM 221 O CYS A 16 2.933 6.506 -1.118 1.00 0.00 O ATOM 222 CB CYS A 16 2.229 3.151 -1.598 1.00 0.00 C ATOM 223 SG CYS A 16 2.244 1.753 -0.447 1.00 0.00 S ATOM 0 H CYS A 16 -0.058 4.514 -2.347 1.00 0.00 H new ATOM 0 HA CYS A 16 1.832 4.550 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.646 2.862 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.251 3.319 -1.938 1.00 0.00 H new ATOM 228 N GLU A 17 2.444 5.580 -3.065 1.00 0.00 N ATOM 229 CA GLU A 17 3.138 6.660 -3.805 1.00 0.00 C ATOM 230 C GLU A 17 2.197 7.852 -4.004 1.00 0.00 C ATOM 231 O GLU A 17 1.501 7.947 -4.999 1.00 0.00 O ATOM 232 CB GLU A 17 3.579 6.123 -5.170 1.00 0.00 C ATOM 233 CG GLU A 17 4.710 5.105 -4.978 1.00 0.00 C ATOM 234 CD GLU A 17 5.979 5.628 -5.656 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.866 5.973 -6.820 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.988 5.653 -4.971 1.00 0.00 O ATOM 0 H GLU A 17 2.023 4.851 -3.641 1.00 0.00 H new ATOM 0 HA GLU A 17 4.007 6.989 -3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.736 5.655 -5.678 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.917 6.943 -5.803 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.892 4.942 -3.916 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.426 4.143 -5.404 1.00 0.00 H new ATOM 243 N GLY A 18 2.188 8.730 -3.043 1.00 0.00 N ATOM 244 CA GLY A 18 1.329 9.938 -3.161 1.00 0.00 C ATOM 245 C GLY A 18 -0.153 9.577 -3.043 1.00 0.00 C ATOM 246 O GLY A 18 -0.579 8.984 -2.071 1.00 0.00 O ATOM 0 H GLY A 18 2.735 8.664 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.595 10.654 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.512 10.425 -4.119 1.00 0.00 H new ATOM 250 N SER A 19 -0.906 9.945 -4.045 1.00 0.00 N ATOM 251 CA SER A 19 -2.361 9.690 -4.008 1.00 0.00 C ATOM 252 C SER A 19 -2.710 8.461 -4.790 1.00 0.00 C ATOM 253 O SER A 19 -3.860 8.087 -4.919 1.00 0.00 O ATOM 254 CB SER A 19 -3.046 10.871 -4.632 1.00 0.00 C ATOM 255 OG SER A 19 -3.780 10.321 -5.716 1.00 0.00 O ATOM 0 H SER A 19 -0.568 10.412 -4.887 1.00 0.00 H new ATOM 0 HA SER A 19 -2.678 9.541 -2.976 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.703 11.371 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.325 11.613 -4.976 1.00 0.00 H new ATOM 0 HG SER A 19 -4.434 9.676 -5.374 1.00 0.00 H new ATOM 261 N ASN A 20 -1.720 7.873 -5.284 1.00 0.00 N ATOM 262 CA ASN A 20 -1.926 6.634 -6.090 1.00 0.00 C ATOM 263 C ASN A 20 -2.136 5.422 -5.177 1.00 0.00 C ATOM 264 O ASN A 20 -1.348 5.170 -4.269 1.00 0.00 O ATOM 265 CB ASN A 20 -0.698 6.392 -6.967 1.00 0.00 C ATOM 266 CG ASN A 20 -0.726 7.352 -8.160 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.864 7.599 -8.750 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 0.288 7.882 -8.568 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.750 8.173 -5.183 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.813 6.766 -6.710 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.212 6.543 -6.387 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.686 5.360 -7.317 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.181 7.694 -8.112 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.247 8.515 -9.367 1.00 0.00 H new ATOM 275 N VAL A 21 -3.201 4.693 -5.426 1.00 0.00 N ATOM 276 CA VAL A 21 -3.461 3.495 -4.600 1.00 0.00 C ATOM 277 C VAL A 21 -2.583 2.371 -5.059 1.00 0.00 C ATOM 278 O VAL A 21 -2.243 2.274 -6.221 1.00 0.00 O ATOM 279 CB VAL A 21 -4.959 3.081 -4.690 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.102 1.548 -4.846 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.716 3.480 -3.412 1.00 0.00 C ATOM 0 H VAL A 21 -3.886 4.882 -6.158 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.235 3.727 -3.559 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.375 3.593 -5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.158 1.285 -4.907 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.595 1.226 -5.756 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.653 1.051 -3.986 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.760 3.180 -3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.266 2.983 -2.553 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.659 4.560 -3.277 1.00 0.00 H new ATOM 291 N CYS A 22 -2.228 1.546 -4.140 1.00 0.00 N ATOM 292 CA CYS A 22 -1.348 0.407 -4.513 1.00 0.00 C ATOM 293 C CYS A 22 -1.644 -0.798 -3.648 1.00 0.00 C ATOM 294 O CYS A 22 -1.544 -0.730 -2.441 1.00 0.00 O ATOM 295 CB CYS A 22 0.089 0.839 -4.309 1.00 0.00 C ATOM 296 SG CYS A 22 0.912 1.667 -5.689 1.00 0.00 S ATOM 0 H CYS A 22 -2.498 1.599 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.523 0.130 -5.553 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.121 1.507 -3.448 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.673 -0.044 -4.049 1.00 0.00 H new ATOM 301 N GLY A 23 -1.979 -1.892 -4.272 1.00 0.00 N ATOM 302 CA GLY A 23 -2.326 -3.079 -3.470 1.00 0.00 C ATOM 303 C GLY A 23 -2.908 -4.190 -4.330 1.00 0.00 C ATOM 304 O GLY A 23 -2.197 -5.039 -4.785 1.00 0.00 O ATOM 0 H GLY A 23 -2.025 -2.008 -5.284 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.436 -3.444 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.046 -2.800 -2.700 1.00 0.00 H new ATOM 308 N GLN A 24 -4.203 -4.153 -4.525 1.00 0.00 N ATOM 309 CA GLN A 24 -4.871 -5.227 -5.316 1.00 0.00 C ATOM 310 C GLN A 24 -4.025 -5.633 -6.529 1.00 0.00 C ATOM 311 O GLN A 24 -3.605 -4.799 -7.308 1.00 0.00 O ATOM 312 CB GLN A 24 -6.231 -4.700 -5.774 1.00 0.00 C ATOM 313 CG GLN A 24 -6.839 -5.670 -6.784 1.00 0.00 C ATOM 314 CD GLN A 24 -8.332 -5.366 -6.943 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.824 -4.359 -6.475 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.084 -6.209 -7.596 1.00 0.00 N ATOM 0 H GLN A 24 -4.824 -3.426 -4.170 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.993 -6.114 -4.695 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.896 -4.586 -4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.118 -3.714 -6.224 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.333 -5.577 -7.745 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.699 -6.698 -6.448 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.676 -7.056 -7.991 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.080 -6.021 -7.711 1.00 0.00 H new ATOM 325 N GLY A 25 -3.797 -6.918 -6.658 1.00 0.00 N ATOM 326 CA GLY A 25 -2.943 -7.416 -7.778 1.00 0.00 C ATOM 327 C GLY A 25 -1.488 -7.460 -7.313 1.00 0.00 C ATOM 328 O GLY A 25 -0.677 -8.202 -7.833 1.00 0.00 O ATOM 0 H GLY A 25 -4.164 -7.640 -6.038 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.269 -8.409 -8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.041 -6.763 -8.645 1.00 0.00 H new ATOM 332 N ASN A 26 -1.205 -6.655 -6.334 1.00 0.00 N ATOM 333 CA ASN A 26 0.175 -6.602 -5.766 1.00 0.00 C ATOM 334 C ASN A 26 0.103 -6.377 -4.249 1.00 0.00 C ATOM 335 O ASN A 26 -0.917 -6.609 -3.631 1.00 0.00 O ATOM 336 CB ASN A 26 0.934 -5.440 -6.415 1.00 0.00 C ATOM 337 CG ASN A 26 1.263 -5.775 -7.874 1.00 0.00 C ATOM 338 OD1 ASN A 26 0.286 -6.026 -8.702 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 2.410 -5.803 -8.276 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.874 -6.023 -5.895 1.00 0.00 H new ATOM 0 HA ASN A 26 0.689 -7.542 -5.965 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.333 -4.532 -6.369 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.853 -5.242 -5.863 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.180 -5.608 -7.636 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.603 -6.021 -9.254 1.00 0.00 H new ATOM 346 N LYS A 27 1.193 -5.960 -3.682 1.00 0.00 N ATOM 347 CA LYS A 27 1.187 -5.624 -2.224 1.00 0.00 C ATOM 348 C LYS A 27 2.007 -4.356 -2.002 1.00 0.00 C ATOM 349 O LYS A 27 2.994 -4.139 -2.666 1.00 0.00 O ATOM 350 CB LYS A 27 1.783 -6.789 -1.406 1.00 0.00 C ATOM 351 CG LYS A 27 3.182 -7.153 -1.925 1.00 0.00 C ATOM 352 CD LYS A 27 3.902 -8.008 -0.873 1.00 0.00 C ATOM 353 CE LYS A 27 4.571 -7.093 0.169 1.00 0.00 C ATOM 354 NZ LYS A 27 4.402 -7.653 1.539 1.00 0.00 N ATOM 0 H LYS A 27 2.088 -5.835 -4.156 1.00 0.00 H new ATOM 0 HA LYS A 27 0.161 -5.460 -1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.841 -6.510 -0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.128 -7.658 -1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.104 -7.700 -2.865 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.754 -6.248 -2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.192 -8.674 -0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.651 -8.638 -1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.632 -6.987 -0.059 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.133 -6.096 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.221 -6.880 2.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.599 -8.314 1.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.268 -8.157 1.817 1.00 0.00 H new ATOM 368 N CYS A 28 1.585 -3.528 -1.096 1.00 0.00 N ATOM 369 CA CYS A 28 2.376 -2.296 -0.866 1.00 0.00 C ATOM 370 C CYS A 28 3.420 -2.516 0.167 1.00 0.00 C ATOM 371 O CYS A 28 3.364 -3.425 0.961 1.00 0.00 O ATOM 372 CB CYS A 28 1.508 -1.173 -0.374 1.00 0.00 C ATOM 373 SG CYS A 28 1.312 0.265 -1.447 1.00 0.00 S ATOM 0 H CYS A 28 0.752 -3.644 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 28 2.827 -2.040 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.517 -1.579 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.912 -0.829 0.578 1.00 0.00 H new ATOM 378 N ILE A 29 4.331 -1.654 0.121 1.00 0.00 N ATOM 379 CA ILE A 29 5.427 -1.657 1.106 1.00 0.00 C ATOM 380 C ILE A 29 5.862 -0.210 1.353 1.00 0.00 C ATOM 381 O ILE A 29 6.684 0.315 0.628 1.00 0.00 O ATOM 382 CB ILE A 29 6.607 -2.440 0.546 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.312 -3.956 0.531 1.00 0.00 C ATOM 384 CG2 ILE A 29 7.857 -2.163 1.387 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.055 -4.490 1.951 1.00 0.00 C ATOM 0 H ILE A 29 4.384 -0.910 -0.575 1.00 0.00 H new ATOM 0 HA ILE A 29 5.092 -2.117 2.036 1.00 0.00 H new ATOM 0 HB ILE A 29 6.777 -2.116 -0.481 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.443 -4.153 -0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.153 -4.488 0.087 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.699 -2.725 0.983 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.085 -1.098 1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.677 -2.469 2.418 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.851 -5.560 1.906 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.935 -4.314 2.570 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.198 -3.975 2.384 1.00 0.00 H new ATOM 397 N LEU A 30 5.314 0.407 2.369 1.00 0.00 N ATOM 398 CA LEU A 30 5.649 1.833 2.605 1.00 0.00 C ATOM 399 C LEU A 30 6.804 2.009 3.610 1.00 0.00 C ATOM 400 O LEU A 30 6.842 1.369 4.641 1.00 0.00 O ATOM 401 CB LEU A 30 4.405 2.581 3.065 1.00 0.00 C ATOM 402 CG LEU A 30 4.071 2.218 4.491 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.543 3.331 5.440 1.00 0.00 C ATOM 404 CD2 LEU A 30 2.549 2.079 4.620 1.00 0.00 C ATOM 0 H LEU A 30 4.661 -0.011 3.032 1.00 0.00 H new ATOM 0 HA LEU A 30 5.997 2.255 1.662 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.569 3.656 2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.565 2.337 2.415 1.00 0.00 H new ATOM 0 HG LEU A 30 4.567 1.283 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.298 3.061 6.467 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.622 3.457 5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.044 4.265 5.182 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.293 1.817 5.647 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.074 3.024 4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.197 1.297 3.947 1.00 0.00 H new ATOM 416 N GLY A 31 7.747 2.870 3.271 1.00 0.00 N ATOM 417 CA GLY A 31 8.861 3.132 4.210 1.00 0.00 C ATOM 418 C GLY A 31 9.556 1.836 4.575 1.00 0.00 C ATOM 419 O GLY A 31 9.158 1.158 5.503 1.00 0.00 O ATOM 0 H GLY A 31 7.781 3.389 2.393 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.574 3.820 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.481 3.615 5.110 1.00 0.00 H new ATOM 423 N SER A 32 10.581 1.505 3.847 1.00 0.00 N ATOM 424 CA SER A 32 11.297 0.278 4.165 1.00 0.00 C ATOM 425 C SER A 32 12.132 0.515 5.379 1.00 0.00 C ATOM 426 O SER A 32 11.693 1.109 6.328 1.00 0.00 O ATOM 427 CB SER A 32 12.177 -0.129 2.983 1.00 0.00 C ATOM 428 OG SER A 32 11.294 -0.113 1.871 1.00 0.00 O ATOM 0 H SER A 32 10.940 2.037 3.054 1.00 0.00 H new ATOM 0 HA SER A 32 10.591 -0.529 4.361 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.005 0.566 2.844 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.612 -1.117 3.132 1.00 0.00 H new ATOM 0 HG SER A 32 11.784 -0.364 1.060 1.00 0.00 H new ATOM 434 N ASP A 33 13.334 0.189 5.252 1.00 0.00 N ATOM 435 CA ASP A 33 14.244 0.232 6.434 1.00 0.00 C ATOM 436 C ASP A 33 14.583 1.665 6.731 1.00 0.00 C ATOM 437 O ASP A 33 15.701 2.114 6.572 1.00 0.00 O ATOM 438 CB ASP A 33 15.523 -0.566 6.141 1.00 0.00 C ATOM 439 CG ASP A 33 16.258 0.050 4.955 1.00 0.00 C ATOM 440 OD1 ASP A 33 15.696 -0.023 3.875 1.00 0.00 O ATOM 441 OD2 ASP A 33 17.339 0.560 5.193 1.00 0.00 O ATOM 0 H ASP A 33 13.767 -0.116 4.380 1.00 0.00 H new ATOM 0 HA ASP A 33 13.750 -0.214 7.298 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.169 -0.569 7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.273 -1.605 5.925 1.00 0.00 H new ATOM 446 N GLY A 34 13.578 2.347 7.163 1.00 0.00 N ATOM 447 CA GLY A 34 13.721 3.776 7.455 1.00 0.00 C ATOM 448 C GLY A 34 13.880 4.515 6.149 1.00 0.00 C ATOM 449 O GLY A 34 14.505 5.558 6.106 1.00 0.00 O ATOM 0 H GLY A 34 12.647 1.964 7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 34 12.847 4.142 7.994 1.00 0.00 H new ATOM 0 HA3 GLY A 34 14.586 3.948 8.096 1.00 0.00 H new ATOM 453 N GLU A 35 13.303 3.960 5.088 1.00 0.00 N ATOM 454 CA GLU A 35 13.470 4.590 3.782 1.00 0.00 C ATOM 455 C GLU A 35 12.152 4.992 3.165 1.00 0.00 C ATOM 456 O GLU A 35 11.272 5.530 3.806 1.00 0.00 O ATOM 457 CB GLU A 35 14.185 3.615 2.857 1.00 0.00 C ATOM 458 CG GLU A 35 15.441 3.101 3.553 1.00 0.00 C ATOM 459 CD GLU A 35 16.458 2.651 2.500 1.00 0.00 C ATOM 460 OE1 GLU A 35 17.198 3.515 2.057 1.00 0.00 O ATOM 461 OE2 GLU A 35 16.438 1.469 2.197 1.00 0.00 O ATOM 0 H GLU A 35 12.738 3.111 5.100 1.00 0.00 H new ATOM 0 HA GLU A 35 14.054 5.500 3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.527 2.783 2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.448 4.108 1.921 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.870 3.884 4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.191 2.269 4.212 1.00 0.00 H new ATOM 468 N LYS A 36 12.075 4.709 1.933 1.00 0.00 N ATOM 469 CA LYS A 36 10.922 5.162 1.115 1.00 0.00 C ATOM 470 C LYS A 36 9.806 4.123 1.001 1.00 0.00 C ATOM 471 O LYS A 36 9.879 3.042 1.551 1.00 0.00 O ATOM 472 CB LYS A 36 11.424 5.520 -0.288 1.00 0.00 C ATOM 473 CG LYS A 36 12.008 6.936 -0.258 1.00 0.00 C ATOM 474 CD LYS A 36 10.880 7.953 -0.539 1.00 0.00 C ATOM 475 CE LYS A 36 11.325 9.376 -0.142 1.00 0.00 C ATOM 476 NZ LYS A 36 11.873 10.100 -1.323 1.00 0.00 N ATOM 0 H LYS A 36 12.773 4.167 1.423 1.00 0.00 H new ATOM 0 HA LYS A 36 10.491 6.026 1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.182 4.806 -0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.607 5.464 -1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.461 7.136 0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.797 7.033 -1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.616 7.930 -1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.985 7.676 0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.479 9.927 0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.081 9.322 0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.168 11.056 -1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.693 9.582 -1.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.141 10.168 -2.059 1.00 0.00 H new ATOM 490 N ASN A 37 8.787 4.500 0.267 1.00 0.00 N ATOM 491 CA ASN A 37 7.634 3.597 0.047 1.00 0.00 C ATOM 492 C ASN A 37 7.665 2.995 -1.363 1.00 0.00 C ATOM 493 O ASN A 37 8.319 3.516 -2.245 1.00 0.00 O ATOM 494 CB ASN A 37 6.362 4.442 0.198 1.00 0.00 C ATOM 495 CG ASN A 37 6.409 5.181 1.539 1.00 0.00 C ATOM 496 OD1 ASN A 37 7.344 5.051 2.302 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.427 5.973 1.857 1.00 0.00 N ATOM 0 H ASN A 37 8.712 5.408 -0.191 1.00 0.00 H new ATOM 0 HA ASN A 37 7.666 2.777 0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.285 5.156 -0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.479 3.805 0.150 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.446 6.479 2.742 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.638 6.088 1.221 1.00 0.00 H new ATOM 504 N GLN A 38 6.954 1.903 -1.553 1.00 0.00 N ATOM 505 CA GLN A 38 6.935 1.280 -2.892 1.00 0.00 C ATOM 506 C GLN A 38 5.744 0.329 -3.041 1.00 0.00 C ATOM 507 O GLN A 38 5.204 -0.156 -2.067 1.00 0.00 O ATOM 508 CB GLN A 38 8.230 0.498 -3.099 1.00 0.00 C ATOM 509 CG GLN A 38 8.174 -0.201 -4.459 1.00 0.00 C ATOM 510 CD GLN A 38 9.594 -0.366 -5.001 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.221 -1.392 -4.829 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.137 0.620 -5.660 1.00 0.00 N ATOM 0 H GLN A 38 6.397 1.432 -0.840 1.00 0.00 H new ATOM 0 HA GLN A 38 6.843 2.069 -3.639 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.087 1.170 -3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.359 -0.235 -2.303 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.694 -1.175 -4.361 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.572 0.382 -5.156 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.615 1.484 -5.807 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.084 0.527 -6.028 1.00 0.00 H new ATOM 521 N CYS A 39 5.366 0.089 -4.271 1.00 0.00 N ATOM 522 CA CYS A 39 4.242 -0.848 -4.543 1.00 0.00 C ATOM 523 C CYS A 39 4.780 -2.133 -5.175 1.00 0.00 C ATOM 524 O CYS A 39 4.959 -2.201 -6.376 1.00 0.00 O ATOM 525 CB CYS A 39 3.277 -0.181 -5.513 1.00 0.00 C ATOM 526 SG CYS A 39 2.870 1.554 -5.225 1.00 0.00 S ATOM 0 H CYS A 39 5.791 0.505 -5.100 1.00 0.00 H new ATOM 0 HA CYS A 39 3.734 -1.093 -3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.696 -0.266 -6.516 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.347 -0.750 -5.507 1.00 0.00 H new ATOM 531 N VAL A 40 5.026 -3.130 -4.360 1.00 0.00 N ATOM 532 CA VAL A 40 5.604 -4.405 -4.927 1.00 0.00 C ATOM 533 C VAL A 40 4.567 -5.504 -5.076 1.00 0.00 C ATOM 534 O VAL A 40 3.663 -5.630 -4.307 1.00 0.00 O ATOM 535 CB VAL A 40 6.725 -4.902 -4.020 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.363 -4.627 -2.562 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.937 -6.411 -4.198 1.00 0.00 C ATOM 0 H VAL A 40 4.860 -3.127 -3.354 1.00 0.00 H new ATOM 0 HA VAL A 40 5.981 -4.170 -5.922 1.00 0.00 H new ATOM 0 HB VAL A 40 7.642 -4.377 -4.288 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.165 -4.983 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.228 -3.555 -2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.438 -5.147 -2.313 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.741 -6.745 -3.542 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.018 -6.940 -3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.203 -6.621 -5.234 1.00 0.00 H new ATOM 547 N THR A 41 4.752 -6.264 -6.095 1.00 0.00 N ATOM 548 CA THR A 41 3.867 -7.426 -6.356 1.00 0.00 C ATOM 549 C THR A 41 4.015 -8.498 -5.275 1.00 0.00 C ATOM 550 O THR A 41 5.092 -8.735 -4.766 1.00 0.00 O ATOM 551 CB THR A 41 4.230 -8.014 -7.716 1.00 0.00 C ATOM 552 OG1 THR A 41 3.059 -8.681 -8.154 1.00 0.00 O ATOM 553 CG2 THR A 41 5.289 -9.111 -7.594 1.00 0.00 C ATOM 0 H THR A 41 5.496 -6.133 -6.781 1.00 0.00 H new ATOM 0 HA THR A 41 2.831 -7.089 -6.346 1.00 0.00 H new ATOM 0 HB THR A 41 4.597 -7.222 -8.369 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.222 -9.085 -9.032 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.521 -9.505 -8.584 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.193 -8.696 -7.148 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.909 -9.915 -6.964 1.00 0.00 H new ATOM 561 N GLY A 42 2.916 -9.128 -4.954 1.00 0.00 N ATOM 562 CA GLY A 42 2.942 -10.186 -3.906 1.00 0.00 C ATOM 563 C GLY A 42 1.570 -10.277 -3.229 1.00 0.00 C ATOM 564 O GLY A 42 0.581 -9.846 -3.787 1.00 0.00 O ATOM 0 H GLY A 42 2.002 -8.955 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.203 -11.146 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.709 -9.959 -3.166 1.00 0.00 H new ATOM 568 N GLU A 43 1.538 -10.835 -2.043 1.00 0.00 N ATOM 569 CA GLU A 43 0.234 -10.950 -1.316 1.00 0.00 C ATOM 570 C GLU A 43 0.163 -9.916 -0.185 1.00 0.00 C ATOM 571 O GLU A 43 0.908 -9.990 0.772 1.00 0.00 O ATOM 572 CB GLU A 43 0.105 -12.366 -0.737 1.00 0.00 C ATOM 573 CG GLU A 43 1.231 -12.617 0.269 1.00 0.00 C ATOM 574 CD GLU A 43 1.537 -14.116 0.319 1.00 0.00 C ATOM 575 OE1 GLU A 43 2.267 -14.550 -0.557 1.00 0.00 O ATOM 576 OE2 GLU A 43 1.021 -14.744 1.230 1.00 0.00 O ATOM 0 H GLU A 43 2.348 -11.212 -1.551 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.584 -10.761 -2.011 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.863 -12.483 -0.250 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.150 -13.103 -1.539 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.123 -12.061 -0.019 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.939 -12.260 1.257 1.00 0.00 H new ATOM 583 N GLY A 44 -0.735 -8.969 -0.330 1.00 0.00 N ATOM 584 CA GLY A 44 -0.879 -7.904 0.716 1.00 0.00 C ATOM 585 C GLY A 44 -2.245 -8.008 1.406 1.00 0.00 C ATOM 586 O GLY A 44 -2.951 -8.983 1.242 1.00 0.00 O ATOM 0 H GLY A 44 -1.371 -8.887 -1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.084 -8.002 1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.770 -6.920 0.259 1.00 0.00 H new ATOM 590 N THR A 45 -2.584 -6.995 2.173 1.00 0.00 N ATOM 591 CA THR A 45 -3.895 -7.018 2.886 1.00 0.00 C ATOM 592 C THR A 45 -4.536 -5.591 2.896 1.00 0.00 C ATOM 593 O THR A 45 -3.829 -4.603 2.920 1.00 0.00 O ATOM 594 CB THR A 45 -3.622 -7.499 4.315 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.663 -8.419 4.605 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.773 -6.382 5.354 1.00 0.00 C ATOM 0 H THR A 45 -2.014 -6.164 2.332 1.00 0.00 H new ATOM 0 HA THR A 45 -4.597 -7.684 2.385 1.00 0.00 H new ATOM 0 HB THR A 45 -2.608 -7.895 4.366 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.546 -8.769 5.513 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.568 -6.780 6.348 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.069 -5.580 5.131 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.790 -5.991 5.322 1.00 0.00 H new ATOM 604 N PRO A 46 -5.872 -5.516 2.881 1.00 0.00 N ATOM 605 CA PRO A 46 -6.578 -4.217 2.898 1.00 0.00 C ATOM 606 C PRO A 46 -6.188 -3.367 4.118 1.00 0.00 C ATOM 607 O PRO A 46 -5.570 -3.852 5.044 1.00 0.00 O ATOM 608 CB PRO A 46 -8.071 -4.580 2.980 1.00 0.00 C ATOM 609 CG PRO A 46 -8.175 -6.134 3.006 1.00 0.00 C ATOM 610 CD PRO A 46 -6.759 -6.693 2.848 1.00 0.00 C ATOM 0 HA PRO A 46 -6.326 -3.625 2.018 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.521 -4.151 3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.612 -4.174 2.125 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.619 -6.473 3.942 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.819 -6.489 2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.519 -7.389 3.651 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.654 -7.239 1.911 1.00 0.00 H new ATOM 618 N GLU A 47 -6.567 -2.106 4.090 1.00 0.00 N ATOM 619 CA GLU A 47 -6.236 -1.214 5.236 1.00 0.00 C ATOM 620 C GLU A 47 -7.232 -1.453 6.397 1.00 0.00 C ATOM 621 O GLU A 47 -8.315 -1.961 6.184 1.00 0.00 O ATOM 622 CB GLU A 47 -6.288 0.267 4.793 1.00 0.00 C ATOM 623 CG GLU A 47 -6.479 0.361 3.285 1.00 0.00 C ATOM 624 CD GLU A 47 -7.934 0.022 2.938 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.529 -0.678 3.739 1.00 0.00 O ATOM 626 OE2 GLU A 47 -8.366 0.483 1.897 1.00 0.00 O ATOM 0 H GLU A 47 -7.085 -1.667 3.329 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.227 -1.443 5.579 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.105 0.778 5.302 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.367 0.773 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.234 1.365 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.802 -0.326 2.777 1.00 0.00 H new ATOM 633 N PRO A 48 -6.845 -1.077 7.615 1.00 0.00 N ATOM 634 CA PRO A 48 -7.700 -1.293 8.792 1.00 0.00 C ATOM 635 C PRO A 48 -9.018 -0.518 8.690 1.00 0.00 C ATOM 636 O PRO A 48 -9.210 0.270 7.785 1.00 0.00 O ATOM 637 CB PRO A 48 -6.887 -0.756 9.982 1.00 0.00 C ATOM 638 CG PRO A 48 -5.592 -0.113 9.409 1.00 0.00 C ATOM 639 CD PRO A 48 -5.555 -0.414 7.902 1.00 0.00 C ATOM 0 HA PRO A 48 -7.963 -2.346 8.890 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -7.465 -0.021 10.541 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -6.642 -1.562 10.674 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -5.587 0.963 9.585 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -4.710 -0.521 9.903 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -5.442 0.500 7.319 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -4.714 -1.059 7.648 1.00 0.00 H new ATOM 647 N GLN A 49 -9.895 -0.765 9.633 1.00 0.00 N ATOM 648 CA GLN A 49 -11.206 -0.046 9.642 1.00 0.00 C ATOM 649 C GLN A 49 -11.226 0.994 10.766 1.00 0.00 C ATOM 650 O GLN A 49 -11.846 2.021 10.543 1.00 0.00 O ATOM 651 CB GLN A 49 -12.331 -1.062 9.882 1.00 0.00 C ATOM 652 CG GLN A 49 -12.421 -2.028 8.696 1.00 0.00 C ATOM 653 CD GLN A 49 -13.853 -2.553 8.583 1.00 0.00 C ATOM 654 OE1 GLN A 49 -14.380 -3.155 9.498 1.00 0.00 O ATOM 655 NE2 GLN A 49 -14.519 -2.345 7.480 1.00 0.00 N ATOM 656 OXT GLN A 49 -10.622 0.701 11.785 1.00 0.00 O ATOM 0 H GLN A 49 -9.760 -1.431 10.394 1.00 0.00 H new ATOM 0 HA GLN A 49 -11.347 0.456 8.685 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -12.142 -1.617 10.801 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -13.280 -0.543 10.013 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.133 -1.520 7.775 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -11.727 -2.857 8.833 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.083 -1.841 6.708 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.476 -2.687 7.390 1.00 0.00 H new TER 665 GLN A 49