USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 349 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 35 SER OG : rot 130:sc= -0.851 USER MOD Set 1.2: A 38 GLN : amide:sc= 0.203! K(o=-0.65!,f=-1.9) USER MOD Set 2.1: A 6 CYS SG : rot -170:sc= -4.17! USER MOD Set 2.2: A 14 CYS SG : rot 109:sc= -2.11! USER MOD Set 2.3: A 16 CYS SG : rot 122:sc= -1.47! USER MOD Set 2.4: A 22 CYS SG : rot 95:sc= -4.24! USER MOD Set 2.5: A 28 CYS SG : rot 113:sc= -2.08! USER MOD Set 2.6: A 37 ASN :FLIP amide:sc= -0.955 F(o=-27!,f=-22) USER MOD Set 2.7: A 39 CYS SG : rot 29:sc= -7.36! USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.304 (180deg=-0.304) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -1.13 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.55 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.378 F(o=-2.5,f=-0.38) USER MOD Single : A 12 ASN : amide:sc= 0.531 K(o=0.53,f=-7.3!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.803 K(o=0.8,f=-0.17) USER MOD Single : A 24 GLN : amide:sc= 0.805 K(o=0.8,f=-0.7) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.00703 (180deg=-0.114) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0135 USER MOD Single : A 45 THR OG1 : rot 54:sc= 0.689 USER MOD Single : A 47 LYS NZ :NH3+ -142:sc= 0.477 (180deg=0.0641) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.492 X(o=-0.49,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.278 14.169 7.841 1.00 0.00 N ATOM 2 CA VAL A 1 -4.746 13.657 6.560 1.00 0.00 C ATOM 3 C VAL A 1 -5.868 13.518 5.543 1.00 0.00 C ATOM 4 O VAL A 1 -7.037 13.378 5.907 1.00 0.00 O ATOM 5 CB VAL A 1 -4.041 12.290 6.731 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.834 12.414 7.649 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.006 11.237 7.260 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.502 14.260 8.528 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.715 15.100 7.688 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.991 13.508 8.210 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.009 14.378 6.206 1.00 0.00 H new ATOM 0 HB VAL A 1 -3.695 11.970 5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.355 11.440 7.754 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.124 13.124 7.223 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.157 12.767 8.629 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.483 10.287 7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.393 11.552 8.229 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.833 11.117 6.560 1.00 0.00 H new ATOM 19 N VAL A 2 -5.518 13.570 4.269 1.00 0.00 N ATOM 20 CA VAL A 2 -6.512 13.468 3.218 1.00 0.00 C ATOM 21 C VAL A 2 -6.340 12.172 2.437 1.00 0.00 C ATOM 22 O VAL A 2 -5.744 12.153 1.358 1.00 0.00 O ATOM 23 CB VAL A 2 -6.449 14.671 2.248 1.00 0.00 C ATOM 24 CG1 VAL A 2 -7.598 14.624 1.246 1.00 0.00 C ATOM 25 CG2 VAL A 2 -6.469 15.983 3.017 1.00 0.00 C ATOM 0 H VAL A 2 -4.559 13.682 3.940 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.489 13.471 3.701 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.512 14.608 1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.531 15.481 0.575 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.537 13.703 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.548 14.655 1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.424 16.816 2.316 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.387 16.049 3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.610 16.025 3.687 1.00 0.00 H new ATOM 35 N TYR A 3 -6.838 11.081 2.997 1.00 0.00 N ATOM 36 CA TYR A 3 -6.861 9.823 2.278 1.00 0.00 C ATOM 37 C TYR A 3 -8.210 9.649 1.605 1.00 0.00 C ATOM 38 O TYR A 3 -9.216 10.211 2.043 1.00 0.00 O ATOM 39 CB TYR A 3 -6.590 8.632 3.197 1.00 0.00 C ATOM 40 CG TYR A 3 -5.207 8.618 3.816 1.00 0.00 C ATOM 41 CD1 TYR A 3 -4.116 9.162 3.147 1.00 0.00 C ATOM 42 CD2 TYR A 3 -4.993 8.060 5.069 1.00 0.00 C ATOM 43 CE1 TYR A 3 -2.853 9.152 3.710 1.00 0.00 C ATOM 44 CE2 TYR A 3 -3.734 8.046 5.640 1.00 0.00 C ATOM 45 CZ TYR A 3 -2.668 8.592 4.956 1.00 0.00 C ATOM 46 OH TYR A 3 -1.412 8.583 5.525 1.00 0.00 O ATOM 0 H TYR A 3 -7.228 11.043 3.939 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.067 9.852 1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.332 8.629 3.996 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.730 7.712 2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.258 9.600 2.170 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.824 7.629 5.607 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.017 9.580 3.177 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.586 7.610 6.617 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.454 8.153 6.404 1.00 0.00 H new ATOM 56 N THR A 4 -8.220 8.871 0.548 1.00 0.00 N ATOM 57 CA THR A 4 -9.421 8.620 -0.223 1.00 0.00 C ATOM 58 C THR A 4 -9.522 7.132 -0.523 1.00 0.00 C ATOM 59 O THR A 4 -8.877 6.330 0.146 1.00 0.00 O ATOM 60 CB THR A 4 -9.411 9.442 -1.529 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.100 9.422 -2.113 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.834 10.881 -1.274 1.00 0.00 C ATOM 0 H THR A 4 -7.392 8.391 0.195 1.00 0.00 H new ATOM 0 HA THR A 4 -10.292 8.928 0.356 1.00 0.00 H new ATOM 0 HB THR A 4 -10.124 8.989 -2.218 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.103 9.945 -2.942 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.818 11.437 -2.212 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.843 10.896 -0.861 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.145 11.343 -0.567 1.00 0.00 H new ATOM 70 N ASP A 5 -10.292 6.754 -1.526 1.00 0.00 N ATOM 71 CA ASP A 5 -10.425 5.344 -1.862 1.00 0.00 C ATOM 72 C ASP A 5 -9.318 4.953 -2.827 1.00 0.00 C ATOM 73 O ASP A 5 -8.758 5.807 -3.515 1.00 0.00 O ATOM 74 CB ASP A 5 -11.793 5.049 -2.491 1.00 0.00 C ATOM 75 CG ASP A 5 -12.950 5.309 -1.546 1.00 0.00 C ATOM 76 OD1 ASP A 5 -13.423 6.466 -1.483 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.408 4.359 -0.873 1.00 0.00 O ATOM 0 H ASP A 5 -10.828 7.390 -2.116 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.344 4.760 -0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.916 5.662 -3.384 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.821 4.008 -2.813 1.00 0.00 H new ATOM 82 N CYS A 6 -8.986 3.671 -2.851 1.00 0.00 N ATOM 83 CA CYS A 6 -7.891 3.175 -3.677 1.00 0.00 C ATOM 84 C CYS A 6 -8.173 3.372 -5.159 1.00 0.00 C ATOM 85 O CYS A 6 -9.281 3.124 -5.631 1.00 0.00 O ATOM 86 CB CYS A 6 -7.647 1.700 -3.393 1.00 0.00 C ATOM 87 SG CYS A 6 -7.552 1.304 -1.635 1.00 0.00 S ATOM 0 H CYS A 6 -9.460 2.951 -2.306 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.000 3.749 -3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.448 1.115 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.718 1.395 -3.875 1.00 0.00 H new ATOM 0 HG CYS A 6 -7.139 0.080 -1.488 1.00 0.00 H new ATOM 93 N THR A 7 -7.153 3.812 -5.881 1.00 0.00 N ATOM 94 CA THR A 7 -7.283 4.085 -7.305 1.00 0.00 C ATOM 95 C THR A 7 -6.563 3.022 -8.136 1.00 0.00 C ATOM 96 O THR A 7 -6.981 2.687 -9.245 1.00 0.00 O ATOM 97 CB THR A 7 -6.693 5.468 -7.630 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.085 6.406 -6.620 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.156 5.963 -8.993 1.00 0.00 C ATOM 0 H THR A 7 -6.222 3.988 -5.502 1.00 0.00 H new ATOM 0 HA THR A 7 -8.343 4.067 -7.556 1.00 0.00 H new ATOM 0 HB THR A 7 -5.607 5.377 -7.653 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.707 7.286 -6.827 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.721 6.943 -9.191 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.836 5.261 -9.763 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.243 6.040 -9.002 1.00 0.00 H new ATOM 107 N GLU A 8 -5.490 2.482 -7.581 1.00 0.00 N ATOM 108 CA GLU A 8 -4.660 1.531 -8.297 1.00 0.00 C ATOM 109 C GLU A 8 -4.358 0.326 -7.428 1.00 0.00 C ATOM 110 O GLU A 8 -4.402 0.403 -6.197 1.00 0.00 O ATOM 111 CB GLU A 8 -3.353 2.184 -8.743 1.00 0.00 C ATOM 112 CG GLU A 8 -3.289 2.449 -10.235 1.00 0.00 C ATOM 113 CD GLU A 8 -3.673 1.230 -11.048 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.167 0.126 -10.757 1.00 0.00 O ATOM 115 OE2 GLU A 8 -4.503 1.368 -11.969 1.00 0.00 O ATOM 0 H GLU A 8 -5.174 2.688 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.210 1.203 -9.179 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.225 3.125 -8.209 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.519 1.541 -8.460 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.955 3.275 -10.485 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.280 2.760 -10.504 1.00 0.00 H new ATOM 122 N SER A 9 -4.039 -0.776 -8.078 1.00 0.00 N ATOM 123 CA SER A 9 -3.741 -2.013 -7.388 1.00 0.00 C ATOM 124 C SER A 9 -2.257 -2.062 -7.052 1.00 0.00 C ATOM 125 O SER A 9 -1.404 -1.974 -7.934 1.00 0.00 O ATOM 126 CB SER A 9 -4.140 -3.203 -8.258 1.00 0.00 C ATOM 127 OG SER A 9 -5.513 -3.123 -8.618 1.00 0.00 O ATOM 0 H SER A 9 -3.980 -0.838 -9.094 1.00 0.00 H new ATOM 0 HA SER A 9 -4.311 -2.062 -6.460 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.524 -3.226 -9.157 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.953 -4.132 -7.720 1.00 0.00 H new ATOM 0 HG SER A 9 -5.750 -3.893 -9.177 1.00 0.00 H new ATOM 133 N GLY A 10 -1.955 -2.198 -5.773 1.00 0.00 N ATOM 134 CA GLY A 10 -0.586 -2.083 -5.317 1.00 0.00 C ATOM 135 C GLY A 10 -0.410 -0.885 -4.416 1.00 0.00 C ATOM 136 O GLY A 10 0.645 -0.693 -3.822 1.00 0.00 O ATOM 0 H GLY A 10 -2.636 -2.387 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.301 -2.989 -4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.080 -1.997 -6.175 1.00 0.00 H new ATOM 140 N GLN A 11 -1.460 -0.091 -4.307 1.00 0.00 N ATOM 141 CA GLN A 11 -1.479 1.049 -3.400 1.00 0.00 C ATOM 142 C GLN A 11 -1.983 0.591 -2.041 1.00 0.00 C ATOM 143 O GLN A 11 -2.530 -0.501 -1.924 1.00 0.00 O ATOM 144 CB GLN A 11 -2.386 2.158 -3.945 1.00 0.00 C ATOM 145 CG GLN A 11 -1.623 3.381 -4.419 1.00 0.00 C ATOM 146 CD GLN A 11 -1.810 3.665 -5.892 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.809 4.474 -6.219 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.061 3.172 -6.730 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.321 -0.215 -4.840 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.469 1.449 -3.307 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.974 1.762 -4.773 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.090 2.456 -3.168 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.947 4.249 -3.844 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.562 3.241 -4.214 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.304 2.554 -6.437 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.195 3.380 -7.719 1.00 0.00 H new ATOM 157 N ASN A 12 -1.788 1.398 -1.008 1.00 0.00 N ATOM 158 CA ASN A 12 -2.252 1.012 0.320 1.00 0.00 C ATOM 159 C ASN A 12 -2.923 2.141 1.079 1.00 0.00 C ATOM 160 O ASN A 12 -4.061 1.975 1.489 1.00 0.00 O ATOM 161 CB ASN A 12 -1.132 0.415 1.165 1.00 0.00 C ATOM 162 CG ASN A 12 0.207 1.116 1.039 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.291 2.310 0.760 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.270 0.363 1.269 1.00 0.00 N ATOM 0 H ASN A 12 -1.323 2.304 -1.058 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.008 0.247 0.141 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.437 0.432 2.211 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.005 -0.631 0.887 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.204 0.770 1.218 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.156 -0.624 1.498 1.00 0.00 H new ATOM 171 N LEU A 13 -2.211 3.255 1.269 1.00 0.00 N ATOM 172 CA LEU A 13 -2.682 4.419 2.060 1.00 0.00 C ATOM 173 C LEU A 13 -3.978 5.033 1.510 1.00 0.00 C ATOM 174 O LEU A 13 -4.017 6.191 1.092 1.00 0.00 O ATOM 175 CB LEU A 13 -1.588 5.495 2.113 1.00 0.00 C ATOM 176 CG LEU A 13 -0.305 5.096 2.849 1.00 0.00 C ATOM 177 CD1 LEU A 13 0.771 6.151 2.652 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.577 4.905 4.333 1.00 0.00 C ATOM 0 H LEU A 13 -1.278 3.386 0.877 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.900 4.049 3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.328 5.775 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.000 6.383 2.592 1.00 0.00 H new ATOM 0 HG LEU A 13 0.046 4.152 2.432 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.675 5.852 3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.990 6.253 1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.420 7.106 3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.346 4.622 4.839 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.952 5.836 4.757 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.320 4.119 4.468 1.00 0.00 H new ATOM 190 N CYS A 14 -5.012 4.225 1.503 1.00 0.00 N ATOM 191 CA CYS A 14 -6.330 4.601 1.032 1.00 0.00 C ATOM 192 C CYS A 14 -7.382 3.722 1.711 1.00 0.00 C ATOM 193 O CYS A 14 -7.039 2.712 2.334 1.00 0.00 O ATOM 194 CB CYS A 14 -6.381 4.454 -0.491 1.00 0.00 C ATOM 195 SG CYS A 14 -5.362 3.107 -1.139 1.00 0.00 S ATOM 0 H CYS A 14 -4.961 3.261 1.833 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.541 5.640 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.415 4.291 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.059 5.390 -0.946 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.130 2.145 -1.559 1.00 0.00 H new ATOM 201 N LEU A 15 -8.654 4.094 1.598 1.00 0.00 N ATOM 202 CA LEU A 15 -9.733 3.270 2.135 1.00 0.00 C ATOM 203 C LEU A 15 -10.040 2.166 1.135 1.00 0.00 C ATOM 204 O LEU A 15 -10.635 2.410 0.086 1.00 0.00 O ATOM 205 CB LEU A 15 -11.004 4.088 2.409 1.00 0.00 C ATOM 206 CG LEU A 15 -10.801 5.598 2.598 1.00 0.00 C ATOM 207 CD1 LEU A 15 -12.143 6.310 2.649 1.00 0.00 C ATOM 208 CD2 LEU A 15 -10.013 5.889 3.867 1.00 0.00 C ATOM 0 H LEU A 15 -8.962 4.954 1.143 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.407 2.853 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.697 3.935 1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.483 3.690 3.304 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.232 5.969 1.746 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.982 7.380 2.783 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.682 6.138 1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.729 5.923 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.884 6.966 3.976 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.555 5.499 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.035 5.411 3.806 1.00 0.00 H new ATOM 220 N CYS A 16 -9.609 0.967 1.456 1.00 0.00 N ATOM 221 CA CYS A 16 -9.690 -0.147 0.539 1.00 0.00 C ATOM 222 C CYS A 16 -10.948 -0.969 0.765 1.00 0.00 C ATOM 223 O CYS A 16 -11.866 -0.960 -0.050 1.00 0.00 O ATOM 224 CB CYS A 16 -8.462 -1.032 0.708 1.00 0.00 C ATOM 225 SG CYS A 16 -8.510 -2.567 -0.241 1.00 0.00 S ATOM 0 H CYS A 16 -9.193 0.737 2.359 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.729 0.251 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.578 -0.466 0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.348 -1.276 1.764 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.483 -2.618 -1.036 1.00 0.00 H new ATOM 231 N GLU A 17 -10.976 -1.684 1.872 1.00 0.00 N ATOM 232 CA GLU A 17 -12.077 -2.585 2.166 1.00 0.00 C ATOM 233 C GLU A 17 -13.178 -1.830 2.862 1.00 0.00 C ATOM 234 O GLU A 17 -13.325 -1.866 4.083 1.00 0.00 O ATOM 235 CB GLU A 17 -11.603 -3.711 3.036 1.00 0.00 C ATOM 236 CG GLU A 17 -12.474 -4.955 2.998 1.00 0.00 C ATOM 237 CD GLU A 17 -11.853 -6.110 3.761 1.00 0.00 C ATOM 238 OE1 GLU A 17 -11.543 -5.936 4.958 1.00 0.00 O ATOM 239 OE2 GLU A 17 -11.654 -7.188 3.166 1.00 0.00 O ATOM 0 H GLU A 17 -10.248 -1.660 2.586 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.458 -2.998 1.232 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.591 -3.983 2.735 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.545 -3.357 4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.452 -4.725 3.421 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.637 -5.251 1.962 1.00 0.00 H new ATOM 246 N GLY A 18 -13.918 -1.137 2.058 1.00 0.00 N ATOM 247 CA GLY A 18 -14.987 -0.301 2.541 1.00 0.00 C ATOM 248 C GLY A 18 -14.459 0.894 3.302 1.00 0.00 C ATOM 249 O GLY A 18 -14.157 1.931 2.714 1.00 0.00 O ATOM 0 H GLY A 18 -13.804 -1.130 1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.591 0.040 1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.642 -0.885 3.188 1.00 0.00 H new ATOM 253 N SER A 19 -14.325 0.745 4.608 1.00 0.00 N ATOM 254 CA SER A 19 -13.787 1.801 5.442 1.00 0.00 C ATOM 255 C SER A 19 -12.397 1.438 5.951 1.00 0.00 C ATOM 256 O SER A 19 -11.751 2.233 6.632 1.00 0.00 O ATOM 257 CB SER A 19 -14.728 2.065 6.614 1.00 0.00 C ATOM 258 OG SER A 19 -15.150 0.848 7.211 1.00 0.00 O ATOM 0 H SER A 19 -14.583 -0.102 5.114 1.00 0.00 H new ATOM 0 HA SER A 19 -13.700 2.707 4.841 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.225 2.683 7.357 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.597 2.625 6.269 1.00 0.00 H new ATOM 0 HG SER A 19 -15.751 1.042 7.961 1.00 0.00 H new ATOM 264 N ASN A 20 -11.945 0.232 5.626 1.00 0.00 N ATOM 265 CA ASN A 20 -10.614 -0.210 6.025 1.00 0.00 C ATOM 266 C ASN A 20 -9.540 0.625 5.361 1.00 0.00 C ATOM 267 O ASN A 20 -9.369 0.592 4.139 1.00 0.00 O ATOM 268 CB ASN A 20 -10.395 -1.678 5.681 1.00 0.00 C ATOM 269 CG ASN A 20 -11.074 -2.607 6.660 1.00 0.00 C ATOM 270 OD1 ASN A 20 -10.450 -3.096 7.602 1.00 0.00 O ATOM 271 ND2 ASN A 20 -12.353 -2.852 6.453 1.00 0.00 N ATOM 0 H ASN A 20 -12.477 -0.454 5.090 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.545 -0.085 7.106 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.773 -1.873 4.677 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.326 -1.889 5.666 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.863 -3.468 7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -12.832 -2.426 5.660 1.00 0.00 H new ATOM 278 N VAL A 21 -8.813 1.353 6.177 1.00 0.00 N ATOM 279 CA VAL A 21 -7.736 2.193 5.695 1.00 0.00 C ATOM 280 C VAL A 21 -6.455 1.380 5.662 1.00 0.00 C ATOM 281 O VAL A 21 -5.866 1.090 6.705 1.00 0.00 O ATOM 282 CB VAL A 21 -7.515 3.428 6.596 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.558 4.416 5.938 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.839 4.089 6.944 1.00 0.00 C ATOM 0 H VAL A 21 -8.948 1.381 7.188 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.007 2.545 4.700 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.057 3.093 7.527 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.418 5.277 6.591 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.597 3.932 5.765 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.974 4.746 4.986 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.657 4.956 7.579 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.338 4.408 6.029 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.473 3.378 7.474 1.00 0.00 H new ATOM 294 N CYS A 22 -6.045 0.979 4.476 1.00 0.00 N ATOM 295 CA CYS A 22 -4.828 0.208 4.331 1.00 0.00 C ATOM 296 C CYS A 22 -3.610 1.113 4.477 1.00 0.00 C ATOM 297 O CYS A 22 -3.669 2.309 4.181 1.00 0.00 O ATOM 298 CB CYS A 22 -4.799 -0.523 2.986 1.00 0.00 C ATOM 299 SG CYS A 22 -4.643 -2.312 3.130 1.00 0.00 S ATOM 0 H CYS A 22 -6.534 1.173 3.602 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.802 -0.543 5.121 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.712 -0.291 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.966 -0.142 2.395 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.823 -2.856 3.082 1.00 0.00 H new ATOM 305 N GLY A 23 -2.514 0.538 4.947 1.00 0.00 N ATOM 306 CA GLY A 23 -1.296 1.291 5.136 1.00 0.00 C ATOM 307 C GLY A 23 -0.093 0.481 4.728 1.00 0.00 C ATOM 308 O GLY A 23 -0.217 -0.443 3.927 1.00 0.00 O ATOM 0 H GLY A 23 -2.448 -0.447 5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.337 2.209 4.550 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.204 1.584 6.182 1.00 0.00 H new ATOM 312 N GLN A 24 1.058 0.766 5.303 1.00 0.00 N ATOM 313 CA GLN A 24 2.257 0.042 4.928 1.00 0.00 C ATOM 314 C GLN A 24 2.334 -1.228 5.758 1.00 0.00 C ATOM 315 O GLN A 24 1.917 -1.246 6.915 1.00 0.00 O ATOM 316 CB GLN A 24 3.500 0.905 5.127 1.00 0.00 C ATOM 317 CG GLN A 24 4.685 0.439 4.307 1.00 0.00 C ATOM 318 CD GLN A 24 5.900 1.314 4.491 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.787 2.509 4.763 1.00 0.00 O ATOM 320 NE2 GLN A 24 7.071 0.730 4.327 1.00 0.00 N ATOM 0 H GLN A 24 1.189 1.480 6.019 1.00 0.00 H new ATOM 0 HA GLN A 24 2.214 -0.217 3.870 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.265 1.936 4.862 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.772 0.901 6.182 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.934 -0.585 4.585 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.409 0.425 3.253 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.118 -0.264 4.102 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.929 1.272 4.425 1.00 0.00 H new ATOM 329 N GLY A 25 2.838 -2.292 5.158 1.00 0.00 N ATOM 330 CA GLY A 25 2.670 -3.612 5.727 1.00 0.00 C ATOM 331 C GLY A 25 1.418 -4.260 5.183 1.00 0.00 C ATOM 332 O GLY A 25 1.104 -5.412 5.484 1.00 0.00 O ATOM 0 H GLY A 25 3.363 -2.266 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.538 -4.229 5.495 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.610 -3.543 6.813 1.00 0.00 H new ATOM 336 N ASN A 26 0.704 -3.488 4.374 1.00 0.00 N ATOM 337 CA ASN A 26 -0.470 -3.960 3.667 1.00 0.00 C ATOM 338 C ASN A 26 -0.399 -3.479 2.226 1.00 0.00 C ATOM 339 O ASN A 26 0.281 -2.495 1.923 1.00 0.00 O ATOM 340 CB ASN A 26 -1.752 -3.431 4.323 1.00 0.00 C ATOM 341 CG ASN A 26 -1.921 -3.876 5.765 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.527 -4.909 6.044 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.387 -3.095 6.691 1.00 0.00 N ATOM 0 H ASN A 26 0.929 -2.510 4.191 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.493 -5.049 3.702 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.748 -2.342 4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.612 -3.767 3.744 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.471 -3.342 7.677 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.892 -2.246 6.418 1.00 0.00 H new ATOM 350 N LYS A 27 -1.081 -4.176 1.338 1.00 0.00 N ATOM 351 CA LYS A 27 -1.142 -3.776 -0.053 1.00 0.00 C ATOM 352 C LYS A 27 -2.534 -4.041 -0.610 1.00 0.00 C ATOM 353 O LYS A 27 -3.029 -5.164 -0.566 1.00 0.00 O ATOM 354 CB LYS A 27 -0.083 -4.513 -0.876 1.00 0.00 C ATOM 355 CG LYS A 27 -0.090 -4.131 -2.348 1.00 0.00 C ATOM 356 CD LYS A 27 1.224 -4.483 -3.027 1.00 0.00 C ATOM 357 CE LYS A 27 1.482 -5.982 -3.040 1.00 0.00 C ATOM 358 NZ LYS A 27 0.465 -6.723 -3.835 1.00 0.00 N ATOM 0 H LYS A 27 -1.602 -5.025 1.557 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.935 -2.708 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.902 -4.304 -0.458 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.246 -5.587 -0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.909 -4.643 -2.853 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.275 -3.061 -2.445 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.213 -4.109 -4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.043 -3.980 -2.513 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.473 -6.174 -3.452 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.484 -6.357 -2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.771 -7.709 -3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.447 -6.703 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.360 -6.275 -4.768 1.00 0.00 H new ATOM 372 N CYS A 28 -3.166 -3.009 -1.124 1.00 0.00 N ATOM 373 CA CYS A 28 -4.502 -3.136 -1.670 1.00 0.00 C ATOM 374 C CYS A 28 -4.447 -3.481 -3.149 1.00 0.00 C ATOM 375 O CYS A 28 -3.622 -2.954 -3.889 1.00 0.00 O ATOM 376 CB CYS A 28 -5.278 -1.837 -1.477 1.00 0.00 C ATOM 377 SG CYS A 28 -6.842 -1.777 -2.367 1.00 0.00 S ATOM 0 H CYS A 28 -2.775 -2.068 -1.176 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.010 -3.941 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.472 -1.696 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.656 -1.003 -1.801 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.825 -1.780 -1.517 1.00 0.00 H new ATOM 383 N ILE A 29 -5.327 -4.370 -3.570 1.00 0.00 N ATOM 384 CA ILE A 29 -5.445 -4.735 -4.966 1.00 0.00 C ATOM 385 C ILE A 29 -6.906 -4.709 -5.382 1.00 0.00 C ATOM 386 O ILE A 29 -7.759 -5.355 -4.760 1.00 0.00 O ATOM 387 CB ILE A 29 -4.834 -6.121 -5.257 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.206 -7.107 -4.152 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.323 -6.015 -5.399 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.739 -8.522 -4.414 1.00 0.00 C ATOM 0 H ILE A 29 -5.978 -4.857 -2.954 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.883 -4.005 -5.548 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.240 -6.492 -6.198 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.779 -6.762 -3.211 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.289 -7.109 -4.029 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.907 -7.001 -5.604 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.081 -5.341 -6.221 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.897 -5.627 -4.474 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.040 -9.164 -3.586 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.187 -8.888 -5.338 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.653 -8.535 -4.507 1.00 0.00 H new ATOM 402 N LEU A 30 -7.197 -3.936 -6.409 1.00 0.00 N ATOM 403 CA LEU A 30 -8.559 -3.759 -6.870 1.00 0.00 C ATOM 404 C LEU A 30 -8.992 -4.920 -7.757 1.00 0.00 C ATOM 405 O LEU A 30 -8.676 -4.966 -8.945 1.00 0.00 O ATOM 406 CB LEU A 30 -8.714 -2.426 -7.618 1.00 0.00 C ATOM 407 CG LEU A 30 -8.711 -1.168 -6.737 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.335 -0.901 -6.155 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.197 0.035 -7.527 1.00 0.00 C ATOM 0 H LEU A 30 -6.501 -3.416 -6.944 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.207 -3.740 -5.994 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.906 -2.341 -8.345 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.647 -2.452 -8.181 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.395 -1.342 -5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.369 -0.004 -5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.027 -1.750 -5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.619 -0.757 -6.964 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.189 0.918 -6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.540 0.199 -8.381 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.212 -0.147 -7.880 1.00 0.00 H new ATOM 421 N GLY A 31 -9.706 -5.861 -7.159 1.00 0.00 N ATOM 422 CA GLY A 31 -10.265 -6.955 -7.900 1.00 0.00 C ATOM 423 C GLY A 31 -9.455 -8.221 -7.803 1.00 0.00 C ATOM 424 O GLY A 31 -8.313 -8.281 -8.263 1.00 0.00 O ATOM 0 H GLY A 31 -9.906 -5.879 -6.159 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.275 -7.150 -7.539 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.351 -6.668 -8.948 1.00 0.00 H new ATOM 428 N ARG A 32 -10.058 -9.224 -7.191 1.00 0.00 N ATOM 429 CA ARG A 32 -9.476 -10.549 -7.096 1.00 0.00 C ATOM 430 C ARG A 32 -10.530 -11.516 -6.574 1.00 0.00 C ATOM 431 O ARG A 32 -11.022 -11.367 -5.456 1.00 0.00 O ATOM 432 CB ARG A 32 -8.209 -10.541 -6.215 1.00 0.00 C ATOM 433 CG ARG A 32 -8.396 -9.980 -4.805 1.00 0.00 C ATOM 434 CD ARG A 32 -8.637 -11.081 -3.780 1.00 0.00 C ATOM 435 NE ARG A 32 -7.507 -11.999 -3.682 1.00 0.00 N ATOM 436 CZ ARG A 32 -7.599 -13.251 -3.245 1.00 0.00 C ATOM 437 NH1 ARG A 32 -8.771 -13.750 -2.868 1.00 0.00 N ATOM 438 NH2 ARG A 32 -6.513 -14.008 -3.187 1.00 0.00 N ATOM 0 H ARG A 32 -10.971 -9.141 -6.743 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.158 -10.880 -8.085 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.836 -11.562 -6.135 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.439 -9.959 -6.721 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.512 -9.408 -4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.238 -9.288 -4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.824 -10.632 -2.804 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.533 -11.638 -4.052 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.589 -11.659 -3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.610 -13.171 -2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.832 -14.712 -2.534 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.611 -13.629 -3.477 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.579 -14.969 -2.852 1.00 0.00 H new ATOM 452 N GLY A 33 -10.921 -12.466 -7.412 1.00 0.00 N ATOM 453 CA GLY A 33 -11.966 -13.399 -7.043 1.00 0.00 C ATOM 454 C GLY A 33 -13.275 -12.693 -6.753 1.00 0.00 C ATOM 455 O GLY A 33 -13.857 -12.053 -7.633 1.00 0.00 O ATOM 0 H GLY A 33 -10.531 -12.607 -8.344 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -12.112 -14.118 -7.849 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.655 -13.964 -6.164 1.00 0.00 H new ATOM 459 N ASP A 34 -13.721 -12.781 -5.512 1.00 0.00 N ATOM 460 CA ASP A 34 -14.961 -12.142 -5.093 1.00 0.00 C ATOM 461 C ASP A 34 -14.656 -10.819 -4.409 1.00 0.00 C ATOM 462 O ASP A 34 -15.145 -10.543 -3.310 1.00 0.00 O ATOM 463 CB ASP A 34 -15.740 -13.056 -4.144 1.00 0.00 C ATOM 464 CG ASP A 34 -16.053 -14.402 -4.760 1.00 0.00 C ATOM 465 OD1 ASP A 34 -15.193 -15.309 -4.682 1.00 0.00 O ATOM 466 OD2 ASP A 34 -17.148 -14.560 -5.330 1.00 0.00 O ATOM 0 H ASP A 34 -13.241 -13.292 -4.771 1.00 0.00 H new ATOM 0 HA ASP A 34 -15.573 -11.955 -5.975 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -15.162 -13.204 -3.232 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.671 -12.567 -3.856 1.00 0.00 H new ATOM 471 N SER A 35 -13.822 -10.018 -5.054 1.00 0.00 N ATOM 472 CA SER A 35 -13.423 -8.733 -4.513 1.00 0.00 C ATOM 473 C SER A 35 -13.163 -7.745 -5.636 1.00 0.00 C ATOM 474 O SER A 35 -12.859 -8.139 -6.765 1.00 0.00 O ATOM 475 CB SER A 35 -12.146 -8.878 -3.690 1.00 0.00 C ATOM 476 OG SER A 35 -11.931 -7.736 -2.876 1.00 0.00 O ATOM 0 H SER A 35 -13.407 -10.240 -5.959 1.00 0.00 H new ATOM 0 HA SER A 35 -14.232 -8.368 -3.880 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.212 -9.768 -3.064 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.295 -9.020 -4.356 1.00 0.00 H new ATOM 0 HG SER A 35 -11.761 -8.019 -1.953 1.00 0.00 H new ATOM 482 N LYS A 36 -13.277 -6.468 -5.318 1.00 0.00 N ATOM 483 CA LYS A 36 -12.939 -5.414 -6.257 1.00 0.00 C ATOM 484 C LYS A 36 -12.000 -4.394 -5.614 1.00 0.00 C ATOM 485 O LYS A 36 -11.469 -3.521 -6.289 1.00 0.00 O ATOM 486 CB LYS A 36 -14.215 -4.747 -6.795 1.00 0.00 C ATOM 487 CG LYS A 36 -15.246 -4.370 -5.733 1.00 0.00 C ATOM 488 CD LYS A 36 -14.899 -3.068 -5.028 1.00 0.00 C ATOM 489 CE LYS A 36 -16.032 -2.601 -4.130 1.00 0.00 C ATOM 490 NZ LYS A 36 -15.760 -1.264 -3.538 1.00 0.00 N ATOM 0 H LYS A 36 -13.603 -6.135 -4.411 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.411 -5.856 -7.102 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.933 -3.847 -7.341 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.684 -5.421 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.227 -4.278 -6.199 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.316 -5.171 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -13.995 -3.205 -4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -14.680 -2.299 -5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -16.957 -2.561 -4.705 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -16.184 -3.327 -3.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -16.558 -0.984 -2.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -14.891 -1.307 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -15.641 -0.565 -4.299 1.00 0.00 H new ATOM 504 N ASN A 37 -11.801 -4.522 -4.306 1.00 0.00 N ATOM 505 CA ASN A 37 -10.943 -3.608 -3.549 1.00 0.00 C ATOM 506 C ASN A 37 -10.421 -4.334 -2.306 1.00 0.00 C ATOM 507 O ASN A 37 -10.970 -4.169 -1.217 1.00 0.00 O ATOM 508 CB ASN A 37 -11.754 -2.365 -3.154 1.00 0.00 C ATOM 509 CG ASN A 37 -10.937 -1.085 -3.131 1.00 0.00 C ATOM 510 OD1 ASN A 37 -9.660 -1.186 -2.815 1.00 0.00 O flip ATOM 511 ND2 ASN A 37 -11.458 -0.003 -3.396 1.00 0.00 N flip ATOM 0 H ASN A 37 -12.226 -5.257 -3.741 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.094 -3.291 -4.155 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -12.582 -2.245 -3.853 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -12.190 -2.525 -2.168 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -12.448 0.041 -3.637 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.900 0.850 -3.375 1.00 0.00 H new ATOM 518 N GLN A 38 -9.369 -5.136 -2.454 1.00 0.00 N ATOM 519 CA GLN A 38 -8.982 -6.066 -1.390 1.00 0.00 C ATOM 520 C GLN A 38 -7.637 -5.712 -0.766 1.00 0.00 C ATOM 521 O GLN A 38 -6.706 -5.309 -1.454 1.00 0.00 O ATOM 522 CB GLN A 38 -8.930 -7.490 -1.945 1.00 0.00 C ATOM 523 CG GLN A 38 -8.929 -8.582 -0.884 1.00 0.00 C ATOM 524 CD GLN A 38 -10.134 -8.499 0.032 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.217 -8.979 -0.305 1.00 0.00 O ATOM 526 NE2 GLN A 38 -9.937 -7.947 1.219 1.00 0.00 N ATOM 0 H GLN A 38 -8.777 -5.164 -3.284 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.735 -5.992 -0.605 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.786 -7.641 -2.603 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.034 -7.595 -2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.912 -9.557 -1.370 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.018 -8.507 -0.290 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.023 -7.561 1.457 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.699 -7.907 1.896 1.00 0.00 H new ATOM 535 N CYS A 39 -7.554 -5.884 0.547 1.00 0.00 N ATOM 536 CA CYS A 39 -6.327 -5.650 1.290 1.00 0.00 C ATOM 537 C CYS A 39 -5.569 -6.954 1.506 1.00 0.00 C ATOM 538 O CYS A 39 -6.015 -7.818 2.261 1.00 0.00 O ATOM 539 CB CYS A 39 -6.634 -5.023 2.649 1.00 0.00 C ATOM 540 SG CYS A 39 -7.226 -3.316 2.577 1.00 0.00 S ATOM 0 H CYS A 39 -8.337 -6.190 1.125 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.711 -4.968 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.384 -5.632 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.732 -5.055 3.261 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.847 -3.119 1.452 1.00 0.00 H new ATOM 546 N VAL A 40 -4.447 -7.106 0.821 1.00 0.00 N ATOM 547 CA VAL A 40 -3.563 -8.232 1.045 1.00 0.00 C ATOM 548 C VAL A 40 -2.353 -7.773 1.854 1.00 0.00 C ATOM 549 O VAL A 40 -2.100 -6.574 1.964 1.00 0.00 O ATOM 550 CB VAL A 40 -3.123 -8.841 -0.303 1.00 0.00 C ATOM 551 CG1 VAL A 40 -1.977 -8.058 -0.932 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.763 -10.314 -0.147 1.00 0.00 C ATOM 0 H VAL A 40 -4.128 -6.458 0.101 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.091 -9.003 1.607 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.972 -8.771 -0.983 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.698 -8.520 -1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.293 -7.030 -1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.120 -8.064 -0.259 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.457 -10.718 -1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.944 -10.415 0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.631 -10.864 0.217 1.00 0.00 H new ATOM 562 N THR A 41 -1.626 -8.707 2.442 1.00 0.00 N ATOM 563 CA THR A 41 -0.464 -8.358 3.235 1.00 0.00 C ATOM 564 C THR A 41 0.794 -8.322 2.381 1.00 0.00 C ATOM 565 O THR A 41 1.081 -9.248 1.616 1.00 0.00 O ATOM 566 CB THR A 41 -0.279 -9.319 4.424 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.518 -10.671 4.007 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.220 -8.958 5.568 1.00 0.00 C ATOM 0 H THR A 41 -1.819 -9.707 2.385 1.00 0.00 H new ATOM 0 HA THR A 41 -0.637 -7.359 3.635 1.00 0.00 H new ATOM 0 HB THR A 41 0.748 -9.227 4.779 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.396 -11.275 4.769 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.070 -9.652 6.395 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.012 -7.942 5.904 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.252 -9.022 5.224 1.00 0.00 H new ATOM 576 N GLY A 42 1.514 -7.221 2.500 1.00 0.00 N ATOM 577 CA GLY A 42 2.726 -7.017 1.744 1.00 0.00 C ATOM 578 C GLY A 42 3.181 -5.581 1.833 1.00 0.00 C ATOM 579 O GLY A 42 3.005 -4.939 2.860 1.00 0.00 O ATOM 0 H GLY A 42 1.272 -6.449 3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.509 -7.675 2.121 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.558 -7.286 0.701 1.00 0.00 H new ATOM 583 N GLU A 43 3.738 -5.066 0.759 1.00 0.00 N ATOM 584 CA GLU A 43 4.205 -3.692 0.734 1.00 0.00 C ATOM 585 C GLU A 43 3.637 -2.967 -0.467 1.00 0.00 C ATOM 586 O GLU A 43 4.056 -3.196 -1.602 1.00 0.00 O ATOM 587 CB GLU A 43 5.729 -3.645 0.707 1.00 0.00 C ATOM 588 CG GLU A 43 6.361 -3.899 2.062 1.00 0.00 C ATOM 589 CD GLU A 43 6.183 -2.729 3.012 1.00 0.00 C ATOM 590 OE1 GLU A 43 5.119 -2.634 3.657 1.00 0.00 O ATOM 591 OE2 GLU A 43 7.108 -1.894 3.119 1.00 0.00 O ATOM 0 H GLU A 43 3.880 -5.577 -0.112 1.00 0.00 H new ATOM 0 HA GLU A 43 3.860 -3.194 1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.096 -4.387 -0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.049 -2.669 0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.920 -4.793 2.504 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.425 -4.099 1.932 1.00 0.00 H new ATOM 598 N GLY A 44 2.668 -2.105 -0.216 1.00 0.00 N ATOM 599 CA GLY A 44 2.058 -1.364 -1.286 1.00 0.00 C ATOM 600 C GLY A 44 2.794 -0.078 -1.582 1.00 0.00 C ATOM 601 O GLY A 44 3.994 0.041 -1.332 1.00 0.00 O ATOM 0 H GLY A 44 2.295 -1.907 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.032 -1.981 -2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.024 -1.137 -1.025 1.00 0.00 H new ATOM 605 N THR A 45 2.062 0.890 -2.082 1.00 0.00 N ATOM 606 CA THR A 45 2.616 2.184 -2.425 1.00 0.00 C ATOM 607 C THR A 45 1.659 3.281 -1.985 1.00 0.00 C ATOM 608 O THR A 45 0.441 3.100 -2.042 1.00 0.00 O ATOM 609 CB THR A 45 2.863 2.300 -3.944 1.00 0.00 C ATOM 610 OG1 THR A 45 2.512 1.075 -4.603 1.00 0.00 O ATOM 611 CG2 THR A 45 4.318 2.631 -4.232 1.00 0.00 C ATOM 0 H THR A 45 1.062 0.804 -2.264 1.00 0.00 H new ATOM 0 HA THR A 45 3.571 2.292 -1.911 1.00 0.00 H new ATOM 0 HB THR A 45 2.236 3.107 -4.324 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.591 0.831 -4.372 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.467 2.708 -5.309 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.575 3.580 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.956 1.843 -3.832 1.00 0.00 H new ATOM 619 N PRO A 46 2.192 4.410 -1.496 1.00 0.00 N ATOM 620 CA PRO A 46 1.374 5.557 -1.106 1.00 0.00 C ATOM 621 C PRO A 46 0.480 6.016 -2.248 1.00 0.00 C ATOM 622 O PRO A 46 0.890 6.000 -3.411 1.00 0.00 O ATOM 623 CB PRO A 46 2.405 6.638 -0.761 1.00 0.00 C ATOM 624 CG PRO A 46 3.639 5.885 -0.412 1.00 0.00 C ATOM 625 CD PRO A 46 3.630 4.658 -1.280 1.00 0.00 C ATOM 0 HA PRO A 46 0.702 5.325 -0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.575 7.307 -1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.068 7.255 0.072 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.529 6.487 -0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.648 5.617 0.644 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.156 4.826 -2.220 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.115 3.814 -0.790 1.00 0.00 H new ATOM 633 N LYS A 47 -0.734 6.433 -1.925 1.00 0.00 N ATOM 634 CA LYS A 47 -1.685 6.807 -2.945 1.00 0.00 C ATOM 635 C LYS A 47 -1.494 8.274 -3.299 1.00 0.00 C ATOM 636 O LYS A 47 -1.633 9.148 -2.441 1.00 0.00 O ATOM 637 CB LYS A 47 -3.112 6.558 -2.455 1.00 0.00 C ATOM 638 CG LYS A 47 -4.100 6.385 -3.589 1.00 0.00 C ATOM 639 CD LYS A 47 -5.508 6.750 -3.165 1.00 0.00 C ATOM 640 CE LYS A 47 -5.952 8.058 -3.798 1.00 0.00 C ATOM 641 NZ LYS A 47 -5.189 9.236 -3.290 1.00 0.00 N ATOM 0 H LYS A 47 -1.077 6.519 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.518 6.199 -3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.126 5.666 -1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.427 7.393 -1.829 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.800 7.009 -4.431 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.080 5.351 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.195 5.953 -3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.553 6.835 -2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.832 7.992 -4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.014 8.208 -3.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.830 10.049 -3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.775 9.008 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.429 9.473 -3.960 1.00 0.00 H new ATOM 655 N PRO A 48 -1.163 8.539 -4.577 1.00 0.00 N ATOM 656 CA PRO A 48 -0.820 9.869 -5.086 1.00 0.00 C ATOM 657 C PRO A 48 -1.738 10.972 -4.598 1.00 0.00 C ATOM 658 O PRO A 48 -2.941 10.776 -4.388 1.00 0.00 O ATOM 659 CB PRO A 48 -0.936 9.735 -6.609 1.00 0.00 C ATOM 660 CG PRO A 48 -1.414 8.343 -6.871 1.00 0.00 C ATOM 661 CD PRO A 48 -1.087 7.541 -5.645 1.00 0.00 C ATOM 0 HA PRO A 48 0.171 10.159 -4.736 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.634 10.468 -7.012 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.026 9.913 -7.090 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.486 8.332 -7.067 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -0.925 7.924 -7.750 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.797 6.729 -5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.096 7.090 -5.708 1.00 0.00 H new ATOM 669 N GLN A 49 -1.143 12.136 -4.460 1.00 0.00 N ATOM 670 CA GLN A 49 -1.801 13.299 -3.901 1.00 0.00 C ATOM 671 C GLN A 49 -1.672 14.487 -4.844 1.00 0.00 C ATOM 672 O GLN A 49 -2.498 15.401 -4.833 1.00 0.00 O ATOM 673 CB GLN A 49 -1.185 13.613 -2.544 1.00 0.00 C ATOM 674 CG GLN A 49 0.323 13.434 -2.514 1.00 0.00 C ATOM 675 CD GLN A 49 0.920 13.697 -1.146 1.00 0.00 C ATOM 676 OE1 GLN A 49 1.266 14.828 -0.810 1.00 0.00 O ATOM 677 NE2 GLN A 49 1.055 12.650 -0.347 1.00 0.00 N ATOM 0 H GLN A 49 -0.176 12.305 -4.736 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.863 13.092 -3.772 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.428 14.640 -2.271 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.636 12.968 -1.790 1.00 0.00 H new ATOM 0 HG2 GLN A 49 0.570 12.418 -2.824 1.00 0.00 H new ATOM 0 HG3 GLN A 49 0.779 14.108 -3.240 1.00 0.00 H new ATOM 0 HE21 GLN A 49 0.756 11.727 -0.661 1.00 0.00 H new ATOM 0 HE22 GLN A 49 1.458 12.767 0.583 1.00 0.00 H new ATOM 686 N SER A 50 -0.639 14.450 -5.669 1.00 0.00 N ATOM 687 CA SER A 50 -0.429 15.473 -6.681 1.00 0.00 C ATOM 688 C SER A 50 -1.166 15.077 -7.949 1.00 0.00 C ATOM 689 O SER A 50 -1.734 15.912 -8.654 1.00 0.00 O ATOM 690 CB SER A 50 1.063 15.639 -6.979 1.00 0.00 C ATOM 691 OG SER A 50 1.606 14.441 -7.520 1.00 0.00 O ATOM 0 H SER A 50 0.071 13.718 -5.658 1.00 0.00 H new ATOM 0 HA SER A 50 -0.813 16.424 -6.311 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.209 16.460 -7.681 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.594 15.904 -6.065 1.00 0.00 H new ATOM 0 HG SER A 50 2.560 14.569 -7.705 1.00 0.00 H new ATOM 697 N HIS A 51 -1.199 13.776 -8.211 1.00 0.00 N ATOM 698 CA HIS A 51 -1.870 13.251 -9.391 1.00 0.00 C ATOM 699 C HIS A 51 -3.334 13.065 -9.115 1.00 0.00 C ATOM 700 O HIS A 51 -3.944 12.070 -9.494 1.00 0.00 O ATOM 701 CB HIS A 51 -1.274 11.928 -9.818 1.00 0.00 C ATOM 702 CG HIS A 51 0.210 11.961 -10.006 1.00 0.00 C ATOM 703 ND1 HIS A 51 0.845 12.767 -10.926 1.00 0.00 N ATOM 704 CD2 HIS A 51 1.186 11.290 -9.363 1.00 0.00 C ATOM 705 CE1 HIS A 51 2.147 12.578 -10.846 1.00 0.00 C ATOM 706 NE2 HIS A 51 2.384 11.686 -9.903 1.00 0.00 N ATOM 0 H HIS A 51 -0.768 13.065 -7.620 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.734 13.972 -10.197 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.518 11.173 -9.071 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.741 11.615 -10.752 1.00 0.00 H new ATOM 0 HD2 HIS A 51 1.050 10.572 -8.568 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.894 13.070 -11.451 1.00 0.00 H new ATOM 0 HE2 HIS A 51 3.304 11.347 -9.622 1.00 0.00 H new TER 715 HIS A 51