USER MOD reduce.3.24.130724 H: found=0, std=0, add=607, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 610 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 HIS : no HD1:sc= -2.08! K(o=-2.4!,f=-3.2) USER MOD Set 1.2: A 36 THR OG1 : rot 176:sc= -1.55 USER MOD Set 1.3: A 88 THR OG1 : rot -130:sc= 1.2 USER MOD Set 2.1: A 23 CYS SG : rot 177:sc= 1.14 USER MOD Set 2.2: A 25 HIS : no HE2:sc= -0.0549 K(o=0.58,f=-1.1) USER MOD Set 2.3: A 70 CYS SG : rot -119:sc= -0.511! USER MOD Single : A 19 SER OG : rot 28:sc= 0.226 USER MOD Single : A 22 GLN : amide:sc= -4.36! K(o=-4.4!,f=-3) USER MOD Single : A 24 ASN : amide:sc= -3.01 X(o=-3,f=-3!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -165:sc= -0.0747 (180deg=-0.336) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0681) USER MOD Single : A 64 ASN : amide:sc= 0.186 K(o=0.19,f=-8.3!) USER MOD Single : A 66 SER OG : rot 180:sc= 0.188 USER MOD Single : A 69 HIS : no HD1:sc= -0.027 X(o=-0.027,f=-0.24) USER MOD Single : A 71 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.26) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 170:sc= -0.0364 (180deg=-0.187) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.0315 X(o=-0.032,f=-0.03) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= -0.0223 USER MOD Single : A 87 SER OG : rot 169:sc= -1.16 USER MOD Single : A 92 SER OG : rot 130:sc= 0 USER MOD Single : A 93 SER OG : rot 180:sc= 0 USER MOD Single : A 95 THR OG1 : rot -75:sc= -1.24 USER MOD Single : A 98 SER OG : rot 106:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 19 20.135 -1.040 -2.712 1.00 0.00 N ATOM 2 CA SER A 19 19.912 0.279 -2.086 1.00 0.00 C ATOM 3 C SER A 19 18.452 0.704 -2.232 1.00 0.00 C ATOM 4 O SER A 19 17.685 0.642 -1.272 1.00 0.00 O ATOM 5 CB SER A 19 20.842 1.312 -2.719 1.00 0.00 C ATOM 6 OG SER A 19 22.183 0.849 -2.723 1.00 0.00 O ATOM 0 HA SER A 19 20.135 0.209 -1.021 1.00 0.00 H new ATOM 0 HB2 SER A 19 20.521 1.519 -3.740 1.00 0.00 H new ATOM 0 HB3 SER A 19 20.778 2.251 -2.168 1.00 0.00 H new ATOM 0 HG SER A 19 22.191 -0.131 -2.752 1.00 0.00 H new ATOM 14 N PHE A 20 18.070 1.135 -3.427 1.00 0.00 N ATOM 15 CA PHE A 20 16.681 1.460 -3.708 1.00 0.00 C ATOM 16 C PHE A 20 15.903 0.180 -3.956 1.00 0.00 C ATOM 17 O PHE A 20 16.403 -0.749 -4.592 1.00 0.00 O ATOM 18 CB PHE A 20 16.558 2.381 -4.924 1.00 0.00 C ATOM 19 CG PHE A 20 17.109 3.765 -4.713 1.00 0.00 C ATOM 20 CD1 PHE A 20 18.471 3.981 -4.587 1.00 0.00 C ATOM 21 CD2 PHE A 20 16.256 4.854 -4.644 1.00 0.00 C ATOM 22 CE1 PHE A 20 18.971 5.254 -4.394 1.00 0.00 C ATOM 23 CE2 PHE A 20 16.749 6.130 -4.451 1.00 0.00 C ATOM 24 CZ PHE A 20 18.109 6.331 -4.327 1.00 0.00 C ATOM 0 H PHE A 20 18.703 1.267 -4.216 1.00 0.00 H new ATOM 0 HA PHE A 20 16.272 1.985 -2.845 1.00 0.00 H new ATOM 0 HB2 PHE A 20 17.075 1.922 -5.766 1.00 0.00 H new ATOM 0 HB3 PHE A 20 15.506 2.460 -5.200 1.00 0.00 H new ATOM 0 HD1 PHE A 20 19.151 3.144 -4.640 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.191 4.704 -4.742 1.00 0.00 H new ATOM 0 HE1 PHE A 20 20.036 5.407 -4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 20 16.071 6.969 -4.397 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.498 7.327 -4.178 1.00 0.00 H new ATOM 34 N VAL A 21 14.688 0.137 -3.452 1.00 0.00 N ATOM 35 CA VAL A 21 13.875 -1.064 -3.532 1.00 0.00 C ATOM 36 C VAL A 21 12.396 -0.721 -3.703 1.00 0.00 C ATOM 37 O VAL A 21 11.874 0.194 -3.060 1.00 0.00 O ATOM 38 CB VAL A 21 14.092 -1.952 -2.282 1.00 0.00 C ATOM 39 CG1 VAL A 21 14.013 -1.112 -1.023 1.00 0.00 C ATOM 40 CG2 VAL A 21 13.091 -3.099 -2.227 1.00 0.00 C ATOM 0 H VAL A 21 14.238 0.921 -2.980 1.00 0.00 H new ATOM 0 HA VAL A 21 14.190 -1.625 -4.412 1.00 0.00 H new ATOM 0 HB VAL A 21 15.087 -2.391 -2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.167 -1.748 -0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.783 -0.341 -1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.032 -0.642 -0.960 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.275 -3.700 -1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.079 -2.697 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.203 -3.722 -3.114 1.00 0.00 H new ATOM 50 N GLN A 22 11.737 -1.438 -4.603 1.00 0.00 N ATOM 51 CA GLN A 22 10.305 -1.291 -4.802 1.00 0.00 C ATOM 52 C GLN A 22 9.573 -2.428 -4.096 1.00 0.00 C ATOM 53 O GLN A 22 10.150 -3.491 -3.866 1.00 0.00 O ATOM 54 CB GLN A 22 9.974 -1.246 -6.304 1.00 0.00 C ATOM 55 CG GLN A 22 10.354 -2.498 -7.088 1.00 0.00 C ATOM 56 CD GLN A 22 9.215 -3.496 -7.196 1.00 0.00 C ATOM 57 OE1 GLN A 22 9.071 -4.400 -6.379 1.00 0.00 O ATOM 58 NE2 GLN A 22 8.385 -3.331 -8.208 1.00 0.00 N ATOM 0 H GLN A 22 12.176 -2.131 -5.209 1.00 0.00 H new ATOM 0 HA GLN A 22 9.970 -0.349 -4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.904 -1.075 -6.419 1.00 0.00 H new ATOM 0 HB3 GLN A 22 10.483 -0.390 -6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 22 10.674 -2.210 -8.089 1.00 0.00 H new ATOM 0 HG3 GLN A 22 11.206 -2.978 -6.606 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.533 -2.569 -8.870 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.595 -3.965 -8.329 1.00 0.00 H new ATOM 67 N CYS A 23 8.317 -2.205 -3.736 1.00 0.00 N ATOM 68 CA CYS A 23 7.575 -3.188 -2.963 1.00 0.00 C ATOM 69 C CYS A 23 6.073 -3.054 -3.176 1.00 0.00 C ATOM 70 O CYS A 23 5.565 -1.973 -3.484 1.00 0.00 O ATOM 71 CB CYS A 23 7.905 -3.012 -1.482 1.00 0.00 C ATOM 72 SG CYS A 23 7.648 -1.330 -0.868 1.00 0.00 S ATOM 0 H CYS A 23 7.795 -1.359 -3.965 1.00 0.00 H new ATOM 0 HA CYS A 23 7.869 -4.182 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.291 -3.699 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 23 8.945 -3.294 -1.316 1.00 0.00 H new ATOM 0 HG CYS A 23 7.891 -1.292 0.409 1.00 0.00 H new ATOM 78 N ASN A 24 5.357 -4.158 -3.018 1.00 0.00 N ATOM 79 CA ASN A 24 3.910 -4.112 -3.054 1.00 0.00 C ATOM 80 C ASN A 24 3.390 -3.519 -1.759 1.00 0.00 C ATOM 81 O ASN A 24 3.506 -4.118 -0.689 1.00 0.00 O ATOM 82 CB ASN A 24 3.297 -5.492 -3.294 1.00 0.00 C ATOM 83 CG ASN A 24 3.376 -5.921 -4.745 1.00 0.00 C ATOM 84 OD1 ASN A 24 2.465 -5.659 -5.526 1.00 0.00 O ATOM 85 ND2 ASN A 24 4.458 -6.585 -5.115 1.00 0.00 N ATOM 0 H ASN A 24 5.753 -5.086 -2.865 1.00 0.00 H new ATOM 0 HA ASN A 24 3.614 -3.481 -3.892 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.811 -6.226 -2.674 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.254 -5.482 -2.978 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.558 -6.900 -6.080 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.192 -6.783 -4.435 1.00 0.00 H new ATOM 92 N HIS A 25 2.837 -2.327 -1.875 1.00 0.00 N ATOM 93 CA HIS A 25 2.313 -1.592 -0.740 1.00 0.00 C ATOM 94 C HIS A 25 1.027 -2.229 -0.245 1.00 0.00 C ATOM 95 O HIS A 25 0.064 -2.372 -0.997 1.00 0.00 O ATOM 96 CB HIS A 25 2.081 -0.137 -1.140 1.00 0.00 C ATOM 97 CG HIS A 25 3.308 0.708 -1.029 1.00 0.00 C ATOM 98 ND1 HIS A 25 4.493 0.408 -1.665 1.00 0.00 N ATOM 99 CD2 HIS A 25 3.539 1.840 -0.324 1.00 0.00 C ATOM 100 CE1 HIS A 25 5.400 1.316 -1.353 1.00 0.00 C ATOM 101 NE2 HIS A 25 4.847 2.199 -0.541 1.00 0.00 N ATOM 0 H HIS A 25 2.738 -1.838 -2.765 1.00 0.00 H new ATOM 0 HA HIS A 25 3.036 -1.622 0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.716 -0.103 -2.167 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.299 0.286 -0.510 1.00 0.00 H new ATOM 0 HD1 HIS A 25 4.646 -0.391 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 25 2.826 2.364 0.295 1.00 0.00 H new ATOM 0 HE1 HIS A 25 6.422 1.334 -1.703 1.00 0.00 H new ATOM 110 N HIS A 26 1.029 -2.637 1.010 1.00 0.00 N ATOM 111 CA HIS A 26 -0.093 -3.361 1.585 1.00 0.00 C ATOM 112 C HIS A 26 -1.171 -2.419 2.075 1.00 0.00 C ATOM 113 O HIS A 26 -0.882 -1.406 2.706 1.00 0.00 O ATOM 114 CB HIS A 26 0.373 -4.202 2.767 1.00 0.00 C ATOM 115 CG HIS A 26 0.262 -5.676 2.569 1.00 0.00 C ATOM 116 ND1 HIS A 26 0.267 -6.571 3.614 1.00 0.00 N ATOM 117 CD2 HIS A 26 0.159 -6.416 1.445 1.00 0.00 C ATOM 118 CE1 HIS A 26 0.169 -7.797 3.143 1.00 0.00 C ATOM 119 NE2 HIS A 26 0.101 -7.734 1.827 1.00 0.00 N ATOM 0 H HIS A 26 1.801 -2.478 1.657 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.501 -3.996 0.799 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.413 -3.956 2.982 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.209 -3.923 3.645 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.128 -6.041 0.433 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.148 -8.701 3.734 1.00 0.00 H new ATOM 0 HE2 HIS A 26 0.019 -8.532 1.197 1.00 0.00 H new ATOM 128 N LEU A 27 -2.411 -2.759 1.786 1.00 0.00 N ATOM 129 CA LEU A 27 -3.533 -2.125 2.441 1.00 0.00 C ATOM 130 C LEU A 27 -4.164 -3.158 3.363 1.00 0.00 C ATOM 131 O LEU A 27 -4.541 -4.253 2.923 1.00 0.00 O ATOM 132 CB LEU A 27 -4.554 -1.606 1.417 1.00 0.00 C ATOM 133 CG LEU A 27 -5.510 -0.507 1.920 1.00 0.00 C ATOM 134 CD1 LEU A 27 -6.415 -1.019 3.027 1.00 0.00 C ATOM 135 CD2 LEU A 27 -4.720 0.694 2.415 1.00 0.00 C ATOM 0 H LEU A 27 -2.665 -3.471 1.101 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.196 -1.259 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.011 -1.221 0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.151 -2.449 1.068 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.137 -0.207 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.075 -0.217 3.357 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.013 -1.850 2.653 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.807 -1.357 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.408 1.462 2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.068 0.388 3.233 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.117 1.094 1.600 1.00 0.00 H new ATOM 147 N LEU A 28 -4.247 -2.823 4.633 1.00 0.00 N ATOM 148 CA LEU A 28 -4.761 -3.732 5.631 1.00 0.00 C ATOM 149 C LEU A 28 -6.154 -3.312 6.066 1.00 0.00 C ATOM 150 O LEU A 28 -6.368 -2.191 6.536 1.00 0.00 O ATOM 151 CB LEU A 28 -3.826 -3.778 6.841 1.00 0.00 C ATOM 152 CG LEU A 28 -3.341 -5.173 7.227 1.00 0.00 C ATOM 153 CD1 LEU A 28 -4.512 -6.094 7.536 1.00 0.00 C ATOM 154 CD2 LEU A 28 -2.468 -5.751 6.124 1.00 0.00 C ATOM 0 H LEU A 28 -3.961 -1.916 5.000 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.818 -4.728 5.192 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.958 -3.152 6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.340 -3.339 7.696 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.741 -5.089 8.133 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.137 -7.081 7.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.089 -5.684 8.365 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.151 -6.178 6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.129 -6.746 6.412 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.044 -5.817 5.201 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.604 -5.105 5.967 1.00 0.00 H new ATOM 166 N TYR A 29 -7.095 -4.213 5.901 1.00 0.00 N ATOM 167 CA TYR A 29 -8.455 -3.976 6.326 1.00 0.00 C ATOM 168 C TYR A 29 -8.640 -4.567 7.711 1.00 0.00 C ATOM 169 O TYR A 29 -8.036 -5.591 8.028 1.00 0.00 O ATOM 170 CB TYR A 29 -9.441 -4.600 5.332 1.00 0.00 C ATOM 171 CG TYR A 29 -10.881 -4.525 5.776 1.00 0.00 C ATOM 172 CD1 TYR A 29 -11.512 -3.301 5.958 1.00 0.00 C ATOM 173 CD2 TYR A 29 -11.608 -5.682 6.023 1.00 0.00 C ATOM 174 CE1 TYR A 29 -12.826 -3.232 6.375 1.00 0.00 C ATOM 175 CE2 TYR A 29 -12.923 -5.621 6.437 1.00 0.00 C ATOM 176 CZ TYR A 29 -13.526 -4.394 6.613 1.00 0.00 C ATOM 177 OH TYR A 29 -14.834 -4.332 7.034 1.00 0.00 O ATOM 0 H TYR A 29 -6.941 -5.125 5.471 1.00 0.00 H new ATOM 0 HA TYR A 29 -8.652 -2.904 6.359 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -9.340 -4.097 4.370 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -9.173 -5.645 5.175 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -10.966 -2.389 5.770 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -11.137 -6.645 5.889 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -13.302 -2.273 6.514 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -13.477 -6.530 6.622 1.00 0.00 H new ATOM 0 HH TYR A 29 -15.182 -5.240 7.155 1.00 0.00 H new ATOM 187 N ASN A 30 -9.434 -3.895 8.541 1.00 0.00 N ATOM 188 CA ASN A 30 -9.745 -4.382 9.881 1.00 0.00 C ATOM 189 C ASN A 30 -10.212 -5.830 9.826 1.00 0.00 C ATOM 190 O ASN A 30 -11.357 -6.116 9.470 1.00 0.00 O ATOM 191 CB ASN A 30 -10.821 -3.510 10.533 1.00 0.00 C ATOM 192 CG ASN A 30 -11.207 -3.999 11.917 1.00 0.00 C ATOM 193 OD1 ASN A 30 -12.124 -4.805 12.076 1.00 0.00 O ATOM 194 ND2 ASN A 30 -10.508 -3.517 12.930 1.00 0.00 N ATOM 0 H ASN A 30 -9.876 -3.006 8.306 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.838 -4.328 10.483 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.460 -2.484 10.602 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.706 -3.495 9.897 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.721 -3.812 13.883 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.755 -2.851 12.759 1.00 0.00 H new ATOM 201 N GLY A 31 -9.310 -6.738 10.161 1.00 0.00 N ATOM 202 CA GLY A 31 -9.616 -8.144 10.095 1.00 0.00 C ATOM 203 C GLY A 31 -8.563 -8.922 9.336 1.00 0.00 C ATOM 204 O GLY A 31 -8.007 -9.885 9.861 1.00 0.00 O ATOM 0 H GLY A 31 -8.366 -6.521 10.479 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.703 -8.543 11.106 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.584 -8.281 9.614 1.00 0.00 H new ATOM 208 N ARG A 32 -8.257 -8.494 8.114 1.00 0.00 N ATOM 209 CA ARG A 32 -7.334 -9.242 7.271 1.00 0.00 C ATOM 210 C ARG A 32 -6.845 -8.407 6.084 1.00 0.00 C ATOM 211 O ARG A 32 -7.452 -7.396 5.727 1.00 0.00 O ATOM 212 CB ARG A 32 -8.012 -10.520 6.758 1.00 0.00 C ATOM 213 CG ARG A 32 -7.036 -11.547 6.208 1.00 0.00 C ATOM 214 CD ARG A 32 -6.092 -12.033 7.292 1.00 0.00 C ATOM 215 NE ARG A 32 -4.989 -12.822 6.753 1.00 0.00 N ATOM 216 CZ ARG A 32 -3.914 -13.167 7.457 1.00 0.00 C ATOM 217 NH1 ARG A 32 -3.808 -12.806 8.732 1.00 0.00 N ATOM 218 NH2 ARG A 32 -2.948 -13.868 6.885 1.00 0.00 N ATOM 0 H ARG A 32 -8.630 -7.644 7.691 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.467 -9.501 7.879 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.581 -10.971 7.571 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.726 -10.255 5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.586 -12.392 5.794 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.463 -11.109 5.391 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.692 -11.176 7.833 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.648 -12.634 8.012 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.045 -13.126 5.781 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.551 -12.264 9.172 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.983 -13.071 9.270 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.028 -14.143 5.906 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.123 -14.133 7.423 1.00 0.00 H new ATOM 232 N HIS A 33 -5.717 -8.839 5.517 1.00 0.00 N ATOM 233 CA HIS A 33 -5.174 -8.309 4.268 1.00 0.00 C ATOM 234 C HIS A 33 -6.262 -8.097 3.215 1.00 0.00 C ATOM 235 O HIS A 33 -7.027 -9.009 2.906 1.00 0.00 O ATOM 236 CB HIS A 33 -4.114 -9.298 3.759 1.00 0.00 C ATOM 237 CG HIS A 33 -3.852 -9.267 2.280 1.00 0.00 C ATOM 238 ND1 HIS A 33 -4.395 -10.186 1.413 1.00 0.00 N ATOM 239 CD2 HIS A 33 -3.085 -8.450 1.522 1.00 0.00 C ATOM 240 CE1 HIS A 33 -3.977 -9.941 0.189 1.00 0.00 C ATOM 241 NE2 HIS A 33 -3.175 -8.889 0.221 1.00 0.00 N ATOM 0 H HIS A 33 -5.146 -9.581 5.922 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.731 -7.331 4.454 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.177 -9.098 4.280 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -4.423 -10.307 4.034 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.508 -7.608 1.874 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.244 -10.504 -0.693 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.703 -8.474 -0.583 1.00 0.00 H new ATOM 250 N TRP A 34 -6.306 -6.891 2.657 1.00 0.00 N ATOM 251 CA TRP A 34 -7.283 -6.569 1.626 1.00 0.00 C ATOM 252 C TRP A 34 -6.643 -6.659 0.242 1.00 0.00 C ATOM 253 O TRP A 34 -7.091 -7.419 -0.616 1.00 0.00 O ATOM 254 CB TRP A 34 -7.841 -5.161 1.857 1.00 0.00 C ATOM 255 CG TRP A 34 -9.064 -4.860 1.045 1.00 0.00 C ATOM 256 CD1 TRP A 34 -10.356 -5.094 1.406 1.00 0.00 C ATOM 257 CD2 TRP A 34 -9.111 -4.276 -0.266 1.00 0.00 C ATOM 258 NE1 TRP A 34 -11.206 -4.692 0.406 1.00 0.00 N ATOM 259 CE2 TRP A 34 -10.468 -4.184 -0.630 1.00 0.00 C ATOM 260 CE3 TRP A 34 -8.142 -3.817 -1.163 1.00 0.00 C ATOM 261 CZ2 TRP A 34 -10.879 -3.660 -1.853 1.00 0.00 C ATOM 262 CZ3 TRP A 34 -8.550 -3.296 -2.376 1.00 0.00 C ATOM 263 CH2 TRP A 34 -9.909 -3.219 -2.711 1.00 0.00 C ATOM 0 H TRP A 34 -5.679 -6.125 2.901 1.00 0.00 H new ATOM 0 HA TRP A 34 -8.100 -7.289 1.679 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -8.079 -5.042 2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -7.068 -4.430 1.620 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -10.667 -5.532 2.343 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -12.223 -4.761 0.430 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -7.093 -3.869 -0.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -11.925 -3.604 -2.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -7.809 -2.942 -3.078 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -10.196 -2.803 -3.666 1.00 0.00 H new ATOM 274 N GLY A 35 -5.570 -5.901 0.040 1.00 0.00 N ATOM 275 CA GLY A 35 -4.896 -5.896 -1.245 1.00 0.00 C ATOM 276 C GLY A 35 -3.518 -5.278 -1.159 1.00 0.00 C ATOM 277 O GLY A 35 -3.099 -4.842 -0.083 1.00 0.00 O ATOM 0 H GLY A 35 -5.155 -5.290 0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.813 -6.918 -1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.497 -5.344 -1.967 1.00 0.00 H new ATOM 281 N THR A 36 -2.799 -5.254 -2.274 1.00 0.00 N ATOM 282 CA THR A 36 -1.479 -4.660 -2.300 1.00 0.00 C ATOM 283 C THR A 36 -1.132 -4.168 -3.715 1.00 0.00 C ATOM 284 O THR A 36 -1.442 -4.834 -4.710 1.00 0.00 O ATOM 285 CB THR A 36 -0.429 -5.669 -1.778 1.00 0.00 C ATOM 286 OG1 THR A 36 0.781 -4.997 -1.442 1.00 0.00 O ATOM 287 CG2 THR A 36 -0.131 -6.750 -2.796 1.00 0.00 C ATOM 0 H THR A 36 -3.110 -5.639 -3.166 1.00 0.00 H new ATOM 0 HA THR A 36 -1.470 -3.792 -1.640 1.00 0.00 H new ATOM 0 HB THR A 36 -0.851 -6.140 -0.890 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.413 -5.637 -1.052 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.611 -7.438 -2.390 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.046 -7.297 -3.024 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.257 -6.295 -3.707 1.00 0.00 H new ATOM 295 N ILE A 37 -0.520 -2.989 -3.797 1.00 0.00 N ATOM 296 CA ILE A 37 -0.184 -2.377 -5.079 1.00 0.00 C ATOM 297 C ILE A 37 1.330 -2.227 -5.211 1.00 0.00 C ATOM 298 O ILE A 37 1.996 -1.790 -4.274 1.00 0.00 O ATOM 299 CB ILE A 37 -0.847 -0.980 -5.252 1.00 0.00 C ATOM 300 CG1 ILE A 37 -2.378 -1.083 -5.314 1.00 0.00 C ATOM 301 CG2 ILE A 37 -0.331 -0.292 -6.510 1.00 0.00 C ATOM 302 CD1 ILE A 37 -3.049 -1.239 -3.966 1.00 0.00 C ATOM 0 H ILE A 37 -0.245 -2.436 -2.985 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.567 -3.037 -5.857 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.578 -0.386 -4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.771 -0.190 -5.801 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.648 -1.933 -5.941 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.807 0.683 -6.613 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.749 -0.163 -6.437 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.565 -0.904 -7.381 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.128 -1.304 -4.102 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.689 -2.147 -3.483 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -2.814 -0.378 -3.341 1.00 0.00 H new ATOM 314 N ARG A 38 1.866 -2.564 -6.376 1.00 0.00 N ATOM 315 CA ARG A 38 3.304 -2.496 -6.601 1.00 0.00 C ATOM 316 C ARG A 38 3.743 -1.044 -6.743 1.00 0.00 C ATOM 317 O ARG A 38 3.417 -0.382 -7.730 1.00 0.00 O ATOM 318 CB ARG A 38 3.678 -3.261 -7.872 1.00 0.00 C ATOM 319 CG ARG A 38 5.170 -3.460 -8.052 1.00 0.00 C ATOM 320 CD ARG A 38 5.612 -4.809 -7.504 1.00 0.00 C ATOM 321 NE ARG A 38 5.004 -5.914 -8.250 1.00 0.00 N ATOM 322 CZ ARG A 38 5.685 -6.831 -8.941 1.00 0.00 C ATOM 323 NH1 ARG A 38 7.011 -6.778 -9.013 1.00 0.00 N ATOM 324 NH2 ARG A 38 5.028 -7.798 -9.570 1.00 0.00 N ATOM 0 H ARG A 38 1.327 -2.887 -7.180 1.00 0.00 H new ATOM 0 HA ARG A 38 3.808 -2.947 -5.747 1.00 0.00 H new ATOM 0 HB2 ARG A 38 3.191 -4.236 -7.854 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.286 -2.724 -8.736 1.00 0.00 H new ATOM 0 HG2 ARG A 38 5.424 -3.393 -9.110 1.00 0.00 H new ATOM 0 HG3 ARG A 38 5.711 -2.662 -7.543 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.698 -4.887 -7.556 1.00 0.00 H new ATOM 0 HD3 ARG A 38 5.337 -4.884 -6.452 1.00 0.00 H new ATOM 0 HE ARG A 38 3.987 -5.988 -8.241 1.00 0.00 H new ATOM 0 HH11 ARG A 38 7.518 -6.032 -8.538 1.00 0.00 H new ATOM 0 HH12 ARG A 38 7.522 -7.484 -9.544 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.010 -7.837 -9.523 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.541 -8.502 -10.100 1.00 0.00 H new ATOM 338 N LYS A 39 4.470 -0.548 -5.752 1.00 0.00 N ATOM 339 CA LYS A 39 4.940 0.830 -5.768 1.00 0.00 C ATOM 340 C LYS A 39 6.326 0.929 -5.149 1.00 0.00 C ATOM 341 O LYS A 39 6.566 0.436 -4.049 1.00 0.00 O ATOM 342 CB LYS A 39 3.958 1.741 -5.022 1.00 0.00 C ATOM 343 CG LYS A 39 4.362 3.212 -5.017 1.00 0.00 C ATOM 344 CD LYS A 39 4.540 3.753 -6.429 1.00 0.00 C ATOM 345 CE LYS A 39 3.243 3.703 -7.223 1.00 0.00 C ATOM 346 NZ LYS A 39 3.448 4.114 -8.636 1.00 0.00 N ATOM 0 H LYS A 39 4.747 -1.079 -4.927 1.00 0.00 H new ATOM 0 HA LYS A 39 5.000 1.159 -6.805 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.972 1.647 -5.477 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.868 1.396 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.603 3.796 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.292 3.332 -4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.897 4.782 -6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 39 5.305 3.174 -6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.837 2.692 -7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.506 4.357 -6.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.543 4.068 -9.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.812 5.088 -8.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.133 3.475 -9.088 1.00 0.00 H new ATOM 360 N LYS A 40 7.236 1.557 -5.871 1.00 0.00 N ATOM 361 CA LYS A 40 8.597 1.742 -5.399 1.00 0.00 C ATOM 362 C LYS A 40 8.658 2.780 -4.282 1.00 0.00 C ATOM 363 O LYS A 40 7.805 3.667 -4.191 1.00 0.00 O ATOM 364 CB LYS A 40 9.488 2.150 -6.567 1.00 0.00 C ATOM 365 CG LYS A 40 8.997 3.372 -7.320 1.00 0.00 C ATOM 366 CD LYS A 40 9.829 3.616 -8.569 1.00 0.00 C ATOM 367 CE LYS A 40 11.312 3.657 -8.246 1.00 0.00 C ATOM 368 NZ LYS A 40 12.138 3.958 -9.444 1.00 0.00 N ATOM 0 H LYS A 40 7.055 1.951 -6.794 1.00 0.00 H new ATOM 0 HA LYS A 40 8.956 0.799 -4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.493 2.346 -6.193 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.564 1.314 -7.262 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.951 3.237 -7.596 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.045 4.246 -6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.635 2.828 -9.297 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.529 4.557 -9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.495 4.412 -7.481 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.618 2.698 -7.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.143 3.976 -9.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.984 3.224 -10.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.866 4.885 -9.830 1.00 0.00 H new ATOM 382 N ALA A 41 9.671 2.652 -3.429 1.00 0.00 N ATOM 383 CA ALA A 41 9.841 3.536 -2.284 1.00 0.00 C ATOM 384 C ALA A 41 10.084 4.972 -2.725 1.00 0.00 C ATOM 385 O ALA A 41 10.749 5.223 -3.729 1.00 0.00 O ATOM 386 CB ALA A 41 10.986 3.050 -1.411 1.00 0.00 C ATOM 0 H ALA A 41 10.393 1.936 -3.513 1.00 0.00 H new ATOM 0 HA ALA A 41 8.919 3.516 -1.703 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.103 3.719 -0.559 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.770 2.043 -1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.908 3.039 -1.993 1.00 0.00 H new ATOM 392 N GLY A 42 9.523 5.910 -1.971 1.00 0.00 N ATOM 393 CA GLY A 42 9.673 7.318 -2.288 1.00 0.00 C ATOM 394 C GLY A 42 8.526 7.854 -3.120 1.00 0.00 C ATOM 395 O GLY A 42 8.325 9.064 -3.211 1.00 0.00 O ATOM 0 H GLY A 42 8.963 5.719 -1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.743 7.889 -1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.609 7.468 -2.827 1.00 0.00 H new ATOM 399 N TRP A 43 7.774 6.948 -3.726 1.00 0.00 N ATOM 400 CA TRP A 43 6.658 7.324 -4.579 1.00 0.00 C ATOM 401 C TRP A 43 5.332 7.069 -3.873 1.00 0.00 C ATOM 402 O TRP A 43 5.186 6.093 -3.131 1.00 0.00 O ATOM 403 CB TRP A 43 6.716 6.547 -5.894 1.00 0.00 C ATOM 404 CG TRP A 43 7.874 6.933 -6.764 1.00 0.00 C ATOM 405 CD1 TRP A 43 9.201 6.694 -6.530 1.00 0.00 C ATOM 406 CD2 TRP A 43 7.807 7.631 -8.011 1.00 0.00 C ATOM 407 NE1 TRP A 43 9.960 7.198 -7.560 1.00 0.00 N ATOM 408 CE2 TRP A 43 9.127 7.779 -8.481 1.00 0.00 C ATOM 409 CE3 TRP A 43 6.758 8.145 -8.775 1.00 0.00 C ATOM 410 CZ2 TRP A 43 9.420 8.417 -9.683 1.00 0.00 C ATOM 411 CZ3 TRP A 43 7.050 8.778 -9.967 1.00 0.00 C ATOM 412 CH2 TRP A 43 8.371 8.909 -10.411 1.00 0.00 C ATOM 0 H TRP A 43 7.918 5.942 -3.642 1.00 0.00 H new ATOM 0 HA TRP A 43 6.732 8.390 -4.795 1.00 0.00 H new ATOM 0 HB2 TRP A 43 6.775 5.481 -5.675 1.00 0.00 H new ATOM 0 HB3 TRP A 43 5.789 6.708 -6.444 1.00 0.00 H new ATOM 0 HD1 TRP A 43 9.595 6.184 -5.663 1.00 0.00 H new ATOM 0 HE1 TRP A 43 10.977 7.148 -7.628 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.736 8.049 -8.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.438 8.520 -10.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.246 9.179 -10.567 1.00 0.00 H new ATOM 0 HH2 TRP A 43 8.566 9.409 -11.348 1.00 0.00 H new ATOM 423 N ALA A 44 4.377 7.961 -4.096 1.00 0.00 N ATOM 424 CA ALA A 44 3.064 7.846 -3.490 1.00 0.00 C ATOM 425 C ALA A 44 2.204 6.848 -4.257 1.00 0.00 C ATOM 426 O ALA A 44 2.241 6.807 -5.490 1.00 0.00 O ATOM 427 CB ALA A 44 2.391 9.207 -3.460 1.00 0.00 C ATOM 0 H ALA A 44 4.492 8.777 -4.697 1.00 0.00 H new ATOM 0 HA ALA A 44 3.180 7.482 -2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 44 1.405 9.115 -3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.998 9.900 -2.877 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.287 9.584 -4.477 1.00 0.00 H new ATOM 433 N VAL A 45 1.431 6.054 -3.535 1.00 0.00 N ATOM 434 CA VAL A 45 0.584 5.049 -4.153 1.00 0.00 C ATOM 435 C VAL A 45 -0.860 5.200 -3.679 1.00 0.00 C ATOM 436 O VAL A 45 -1.114 5.630 -2.550 1.00 0.00 O ATOM 437 CB VAL A 45 1.093 3.625 -3.842 1.00 0.00 C ATOM 438 CG1 VAL A 45 0.946 3.294 -2.367 1.00 0.00 C ATOM 439 CG2 VAL A 45 0.377 2.598 -4.697 1.00 0.00 C ATOM 0 H VAL A 45 1.373 6.087 -2.517 1.00 0.00 H new ATOM 0 HA VAL A 45 0.622 5.200 -5.232 1.00 0.00 H new ATOM 0 HB VAL A 45 2.155 3.593 -4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 45 1.314 2.285 -2.182 1.00 0.00 H new ATOM 0 HG12 VAL A 45 1.523 4.004 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.105 3.355 -2.083 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.752 1.602 -4.460 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.693 2.640 -4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.557 2.813 -5.750 1.00 0.00 H new ATOM 449 N ARG A 46 -1.798 4.865 -4.552 1.00 0.00 N ATOM 450 CA ARG A 46 -3.208 4.971 -4.230 1.00 0.00 C ATOM 451 C ARG A 46 -3.702 3.702 -3.538 1.00 0.00 C ATOM 452 O ARG A 46 -3.256 2.595 -3.847 1.00 0.00 O ATOM 453 CB ARG A 46 -4.041 5.233 -5.499 1.00 0.00 C ATOM 454 CG ARG A 46 -4.454 3.976 -6.267 1.00 0.00 C ATOM 455 CD ARG A 46 -3.274 3.258 -6.918 1.00 0.00 C ATOM 456 NE ARG A 46 -2.729 4.008 -8.050 1.00 0.00 N ATOM 457 CZ ARG A 46 -2.517 3.483 -9.261 1.00 0.00 C ATOM 458 NH1 ARG A 46 -2.771 2.198 -9.486 1.00 0.00 N ATOM 459 NH2 ARG A 46 -2.051 4.244 -10.243 1.00 0.00 N ATOM 0 H ARG A 46 -1.605 4.517 -5.491 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.332 5.813 -3.549 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.940 5.782 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.468 5.877 -6.166 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.958 3.290 -5.586 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.176 4.248 -7.037 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.491 3.103 -6.176 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.592 2.272 -7.257 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.497 4.991 -7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.129 1.609 -8.734 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.608 1.800 -10.411 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.854 5.230 -10.074 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.890 3.842 -11.167 1.00 0.00 H new ATOM 473 N PHE A 47 -4.600 3.876 -2.587 1.00 0.00 N ATOM 474 CA PHE A 47 -5.310 2.762 -1.986 1.00 0.00 C ATOM 475 C PHE A 47 -6.800 3.044 -2.035 1.00 0.00 C ATOM 476 O PHE A 47 -7.231 4.159 -1.735 1.00 0.00 O ATOM 477 CB PHE A 47 -4.866 2.536 -0.545 1.00 0.00 C ATOM 478 CG PHE A 47 -3.461 2.028 -0.417 1.00 0.00 C ATOM 479 CD1 PHE A 47 -3.128 0.763 -0.874 1.00 0.00 C ATOM 480 CD2 PHE A 47 -2.480 2.805 0.170 1.00 0.00 C ATOM 481 CE1 PHE A 47 -1.841 0.284 -0.743 1.00 0.00 C ATOM 482 CE2 PHE A 47 -1.191 2.332 0.301 1.00 0.00 C ATOM 483 CZ PHE A 47 -0.871 1.070 -0.157 1.00 0.00 C ATOM 0 H PHE A 47 -4.857 4.788 -2.211 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.083 1.856 -2.547 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.955 3.473 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.544 1.825 -0.073 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.884 0.146 -1.337 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.725 3.793 0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.593 -0.705 -1.099 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.433 2.948 0.761 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.138 0.698 -0.057 1.00 0.00 H new ATOM 493 N TYR A 48 -7.586 2.049 -2.407 1.00 0.00 N ATOM 494 CA TYR A 48 -9.004 2.264 -2.635 1.00 0.00 C ATOM 495 C TYR A 48 -9.818 1.011 -2.359 1.00 0.00 C ATOM 496 O TYR A 48 -9.296 -0.102 -2.398 1.00 0.00 O ATOM 497 CB TYR A 48 -9.228 2.712 -4.086 1.00 0.00 C ATOM 498 CG TYR A 48 -8.753 1.706 -5.122 1.00 0.00 C ATOM 499 CD1 TYR A 48 -9.601 0.712 -5.596 1.00 0.00 C ATOM 500 CD2 TYR A 48 -7.459 1.754 -5.627 1.00 0.00 C ATOM 501 CE1 TYR A 48 -9.175 -0.204 -6.538 1.00 0.00 C ATOM 502 CE2 TYR A 48 -7.025 0.840 -6.572 1.00 0.00 C ATOM 503 CZ TYR A 48 -7.888 -0.135 -7.024 1.00 0.00 C ATOM 504 OH TYR A 48 -7.461 -1.048 -7.967 1.00 0.00 O ATOM 0 H TYR A 48 -7.270 1.091 -2.557 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.339 3.038 -1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -10.291 2.900 -4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.710 3.657 -4.248 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -10.612 0.655 -5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.780 2.517 -5.276 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -9.848 -0.971 -6.892 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.016 0.891 -6.953 1.00 0.00 H new ATOM 0 HH TYR A 48 -6.529 -0.860 -8.205 1.00 0.00 H new ATOM 514 N GLU A 49 -11.095 1.211 -2.066 1.00 0.00 N ATOM 515 CA GLU A 49 -12.056 0.121 -2.009 1.00 0.00 C ATOM 516 C GLU A 49 -12.968 0.209 -3.221 1.00 0.00 C ATOM 517 O GLU A 49 -13.423 1.295 -3.587 1.00 0.00 O ATOM 518 CB GLU A 49 -12.897 0.167 -0.723 1.00 0.00 C ATOM 519 CG GLU A 49 -13.621 1.482 -0.510 1.00 0.00 C ATOM 520 CD GLU A 49 -14.431 1.509 0.772 1.00 0.00 C ATOM 521 OE1 GLU A 49 -15.267 0.605 0.975 1.00 0.00 O ATOM 522 OE2 GLU A 49 -14.250 2.445 1.579 1.00 0.00 O ATOM 0 H GLU A 49 -11.492 2.128 -1.862 1.00 0.00 H new ATOM 0 HA GLU A 49 -11.508 -0.821 -2.009 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -13.630 -0.640 -0.750 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -12.247 -0.021 0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.893 2.293 -0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -14.283 1.668 -1.356 1.00 0.00 H new ATOM 529 N GLU A 50 -13.208 -0.916 -3.861 1.00 0.00 N ATOM 530 CA GLU A 50 -14.121 -0.955 -4.986 1.00 0.00 C ATOM 531 C GLU A 50 -15.376 -1.721 -4.629 1.00 0.00 C ATOM 532 O GLU A 50 -15.381 -2.951 -4.581 1.00 0.00 O ATOM 533 CB GLU A 50 -13.472 -1.569 -6.223 1.00 0.00 C ATOM 534 CG GLU A 50 -12.621 -0.586 -7.005 1.00 0.00 C ATOM 535 CD GLU A 50 -12.319 -1.067 -8.408 1.00 0.00 C ATOM 536 OE1 GLU A 50 -13.185 -0.900 -9.296 1.00 0.00 O ATOM 537 OE2 GLU A 50 -11.219 -1.607 -8.634 1.00 0.00 O ATOM 0 H GLU A 50 -12.786 -1.813 -3.623 1.00 0.00 H new ATOM 0 HA GLU A 50 -14.385 0.076 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -12.853 -2.413 -5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -14.251 -1.964 -6.875 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -13.135 0.374 -7.056 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.685 -0.418 -6.473 1.00 0.00 H new ATOM 544 N LYS A 51 -16.428 -0.981 -4.360 1.00 0.00 N ATOM 545 CA LYS A 51 -17.727 -1.563 -4.122 1.00 0.00 C ATOM 546 C LYS A 51 -18.417 -1.781 -5.463 1.00 0.00 C ATOM 547 O LYS A 51 -18.524 -0.853 -6.263 1.00 0.00 O ATOM 548 CB LYS A 51 -18.547 -0.642 -3.220 1.00 0.00 C ATOM 549 CG LYS A 51 -17.947 -0.461 -1.831 1.00 0.00 C ATOM 550 CD LYS A 51 -18.757 0.530 -1.010 1.00 0.00 C ATOM 551 CE LYS A 51 -18.195 0.686 0.391 1.00 0.00 C ATOM 552 NZ LYS A 51 -18.160 -0.608 1.124 1.00 0.00 N ATOM 0 H LYS A 51 -16.406 0.037 -4.300 1.00 0.00 H new ATOM 0 HA LYS A 51 -17.627 -2.523 -3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -18.639 0.334 -3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -19.555 -1.045 -3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -17.914 -1.422 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -16.919 -0.111 -1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -18.763 1.498 -1.510 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -19.793 0.195 -0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -17.187 1.098 0.334 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -18.801 1.402 0.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -18.016 -0.429 2.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -19.060 -1.110 0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -17.379 -1.191 0.762 1.00 0.00 H new ATOM 566 N PRO A 52 -18.858 -3.020 -5.730 1.00 0.00 N ATOM 567 CA PRO A 52 -19.425 -3.413 -7.027 1.00 0.00 C ATOM 568 C PRO A 52 -20.480 -2.440 -7.553 1.00 0.00 C ATOM 569 O PRO A 52 -21.523 -2.239 -6.932 1.00 0.00 O ATOM 570 CB PRO A 52 -20.051 -4.774 -6.735 1.00 0.00 C ATOM 571 CG PRO A 52 -19.234 -5.327 -5.624 1.00 0.00 C ATOM 572 CD PRO A 52 -18.836 -4.148 -4.780 1.00 0.00 C ATOM 0 HA PRO A 52 -18.663 -3.426 -7.806 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -21.098 -4.676 -6.448 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -20.020 -5.422 -7.611 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -19.805 -6.050 -5.041 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -18.356 -5.848 -6.006 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -19.532 -3.992 -3.956 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -17.847 -4.284 -4.341 1.00 0.00 H new ATOM 580 N GLY A 53 -20.187 -1.839 -8.700 1.00 0.00 N ATOM 581 CA GLY A 53 -21.112 -0.915 -9.327 1.00 0.00 C ATOM 582 C GLY A 53 -20.775 0.534 -9.034 1.00 0.00 C ATOM 583 O GLY A 53 -21.282 1.444 -9.692 1.00 0.00 O ATOM 0 H GLY A 53 -19.315 -1.978 -9.211 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -21.105 -1.075 -10.405 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -22.123 -1.127 -8.980 1.00 0.00 H new ATOM 587 N GLN A 54 -19.914 0.749 -8.053 1.00 0.00 N ATOM 588 CA GLN A 54 -19.564 2.092 -7.613 1.00 0.00 C ATOM 589 C GLN A 54 -18.106 2.396 -7.939 1.00 0.00 C ATOM 590 O GLN A 54 -17.306 1.480 -8.148 1.00 0.00 O ATOM 591 CB GLN A 54 -19.791 2.211 -6.104 1.00 0.00 C ATOM 592 CG GLN A 54 -21.172 1.757 -5.669 1.00 0.00 C ATOM 593 CD GLN A 54 -21.356 1.772 -4.167 1.00 0.00 C ATOM 594 OE1 GLN A 54 -20.778 2.599 -3.457 1.00 0.00 O ATOM 595 NE2 GLN A 54 -22.154 0.840 -3.670 1.00 0.00 N ATOM 0 H GLN A 54 -19.440 0.004 -7.542 1.00 0.00 H new ATOM 0 HA GLN A 54 -20.196 2.810 -8.136 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -19.040 1.618 -5.582 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -19.645 3.248 -5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -21.921 2.403 -6.127 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -21.350 0.748 -6.041 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -22.612 0.176 -4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -22.311 0.786 -2.664 1.00 0.00 H new ATOM 604 N PRO A 55 -17.747 3.689 -8.022 1.00 0.00 N ATOM 605 CA PRO A 55 -16.355 4.114 -8.203 1.00 0.00 C ATOM 606 C PRO A 55 -15.519 3.794 -6.971 1.00 0.00 C ATOM 607 O PRO A 55 -16.060 3.570 -5.887 1.00 0.00 O ATOM 608 CB PRO A 55 -16.461 5.625 -8.401 1.00 0.00 C ATOM 609 CG PRO A 55 -17.740 6.006 -7.740 1.00 0.00 C ATOM 610 CD PRO A 55 -18.665 4.842 -7.947 1.00 0.00 C ATOM 0 HA PRO A 55 -15.868 3.607 -9.036 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -15.614 6.143 -7.952 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -16.470 5.886 -9.459 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -17.589 6.203 -6.679 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -18.151 6.916 -8.177 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -19.373 4.740 -7.125 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -19.250 4.950 -8.860 1.00 0.00 H new ATOM 618 N LYS A 56 -14.205 3.781 -7.134 1.00 0.00 N ATOM 619 CA LYS A 56 -13.320 3.407 -6.049 1.00 0.00 C ATOM 620 C LYS A 56 -13.225 4.527 -5.020 1.00 0.00 C ATOM 621 O LYS A 56 -13.156 5.710 -5.370 1.00 0.00 O ATOM 622 CB LYS A 56 -11.925 3.050 -6.574 1.00 0.00 C ATOM 623 CG LYS A 56 -11.121 4.232 -7.101 1.00 0.00 C ATOM 624 CD LYS A 56 -11.435 4.554 -8.552 1.00 0.00 C ATOM 625 CE LYS A 56 -10.534 5.667 -9.069 1.00 0.00 C ATOM 626 NZ LYS A 56 -10.672 5.862 -10.536 1.00 0.00 N ATOM 0 H LYS A 56 -13.732 4.024 -8.004 1.00 0.00 H new ATOM 0 HA LYS A 56 -13.740 2.525 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -11.361 2.573 -5.772 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.029 2.314 -7.372 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -11.326 5.108 -6.486 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.057 4.015 -7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -11.304 3.661 -9.163 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.479 4.853 -8.645 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.777 6.597 -8.556 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.496 5.433 -8.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.041 6.629 -10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.416 4.983 -11.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.656 6.111 -10.762 1.00 0.00 H new ATOM 640 N ARG A 57 -13.241 4.155 -3.754 1.00 0.00 N ATOM 641 CA ARG A 57 -13.119 5.125 -2.681 1.00 0.00 C ATOM 642 C ARG A 57 -11.690 5.152 -2.162 1.00 0.00 C ATOM 643 O ARG A 57 -11.155 4.117 -1.773 1.00 0.00 O ATOM 644 CB ARG A 57 -14.080 4.783 -1.543 1.00 0.00 C ATOM 645 CG ARG A 57 -14.173 5.862 -0.476 1.00 0.00 C ATOM 646 CD ARG A 57 -14.753 7.146 -1.044 1.00 0.00 C ATOM 647 NE ARG A 57 -16.064 6.925 -1.650 1.00 0.00 N ATOM 648 CZ ARG A 57 -16.616 7.736 -2.546 1.00 0.00 C ATOM 649 NH1 ARG A 57 -15.982 8.842 -2.920 1.00 0.00 N ATOM 650 NH2 ARG A 57 -17.797 7.441 -3.072 1.00 0.00 N ATOM 0 H ARG A 57 -13.337 3.188 -3.443 1.00 0.00 H new ATOM 0 HA ARG A 57 -13.375 6.110 -3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -15.073 4.608 -1.958 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -13.760 3.851 -1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -14.796 5.511 0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -13.183 6.058 -0.065 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -14.839 7.889 -0.251 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -14.071 7.554 -1.790 1.00 0.00 H new ATOM 0 HE ARG A 57 -16.588 6.097 -1.368 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -15.072 9.068 -2.519 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -16.406 9.465 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -18.283 6.590 -2.789 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -18.219 8.065 -3.760 1.00 0.00 H new ATOM 664 N LEU A 58 -11.074 6.329 -2.186 1.00 0.00 N ATOM 665 CA LEU A 58 -9.728 6.505 -1.648 1.00 0.00 C ATOM 666 C LEU A 58 -9.701 6.184 -0.161 1.00 0.00 C ATOM 667 O LEU A 58 -10.211 6.946 0.662 1.00 0.00 O ATOM 668 CB LEU A 58 -9.231 7.934 -1.889 1.00 0.00 C ATOM 669 CG LEU A 58 -8.301 8.102 -3.089 1.00 0.00 C ATOM 670 CD1 LEU A 58 -8.128 9.578 -3.417 1.00 0.00 C ATOM 671 CD2 LEU A 58 -6.945 7.470 -2.798 1.00 0.00 C ATOM 0 H LEU A 58 -11.486 7.178 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.063 5.815 -2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.095 8.585 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -8.711 8.277 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.746 7.600 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.463 9.685 -4.274 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.098 10.014 -3.654 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -7.699 10.094 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.292 7.597 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.497 7.953 -1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.075 6.407 -2.594 1.00 0.00 H new ATOM 683 N VAL A 59 -9.109 5.049 0.175 1.00 0.00 N ATOM 684 CA VAL A 59 -9.053 4.610 1.559 1.00 0.00 C ATOM 685 C VAL A 59 -7.741 5.033 2.204 1.00 0.00 C ATOM 686 O VAL A 59 -7.628 5.054 3.431 1.00 0.00 O ATOM 687 CB VAL A 59 -9.227 3.080 1.690 1.00 0.00 C ATOM 688 CG1 VAL A 59 -10.522 2.630 1.036 1.00 0.00 C ATOM 689 CG2 VAL A 59 -8.043 2.341 1.090 1.00 0.00 C ATOM 0 H VAL A 59 -8.662 4.417 -0.490 1.00 0.00 H new ATOM 0 HA VAL A 59 -9.884 5.089 2.078 1.00 0.00 H new ATOM 0 HB VAL A 59 -9.273 2.838 2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -10.626 1.550 1.139 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -11.365 3.123 1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -10.506 2.894 -0.022 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -8.193 1.267 1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -7.955 2.592 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -7.130 2.633 1.610 1.00 0.00 H new ATOM 699 N ALA A 60 -6.747 5.350 1.366 1.00 0.00 N ATOM 700 CA ALA A 60 -5.471 5.854 1.842 1.00 0.00 C ATOM 701 C ALA A 60 -4.570 6.286 0.698 1.00 0.00 C ATOM 702 O ALA A 60 -4.496 5.635 -0.343 1.00 0.00 O ATOM 703 CB ALA A 60 -4.759 4.805 2.673 1.00 0.00 C ATOM 0 H ALA A 60 -6.811 5.263 0.352 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.684 6.727 2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.805 5.202 3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -5.376 4.540 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.583 3.917 2.065 1.00 0.00 H new ATOM 709 N ILE A 61 -3.902 7.402 0.895 1.00 0.00 N ATOM 710 CA ILE A 61 -2.811 7.807 0.028 1.00 0.00 C ATOM 711 C ILE A 61 -1.521 7.617 0.810 1.00 0.00 C ATOM 712 O ILE A 61 -1.287 8.309 1.801 1.00 0.00 O ATOM 713 CB ILE A 61 -2.910 9.283 -0.435 1.00 0.00 C ATOM 714 CG1 ILE A 61 -4.230 9.559 -1.165 1.00 0.00 C ATOM 715 CG2 ILE A 61 -1.737 9.620 -1.339 1.00 0.00 C ATOM 716 CD1 ILE A 61 -5.391 9.847 -0.239 1.00 0.00 C ATOM 0 H ILE A 61 -4.097 8.053 1.656 1.00 0.00 H new ATOM 0 HA ILE A 61 -2.847 7.198 -0.875 1.00 0.00 H new ATOM 0 HB ILE A 61 -2.882 9.915 0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -4.093 10.407 -1.836 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -4.478 8.698 -1.786 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.812 10.659 -1.661 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -0.804 9.476 -0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.751 8.968 -2.212 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -6.289 10.032 -0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -5.556 8.991 0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -5.166 10.726 0.365 1.00 0.00 H new ATOM 728 N CYS A 62 -0.699 6.670 0.396 1.00 0.00 N ATOM 729 CA CYS A 62 0.429 6.269 1.219 1.00 0.00 C ATOM 730 C CYS A 62 1.708 6.135 0.406 1.00 0.00 C ATOM 731 O CYS A 62 1.670 5.893 -0.798 1.00 0.00 O ATOM 732 CB CYS A 62 0.107 4.945 1.913 1.00 0.00 C ATOM 733 SG CYS A 62 1.225 4.531 3.281 1.00 0.00 S ATOM 0 H CYS A 62 -0.787 6.171 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 62 0.597 7.048 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -0.914 4.986 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.141 4.143 1.175 1.00 0.00 H new ATOM 738 N LYS A 63 2.837 6.305 1.075 1.00 0.00 N ATOM 739 CA LYS A 63 4.137 6.116 0.458 1.00 0.00 C ATOM 740 C LYS A 63 5.131 5.654 1.515 1.00 0.00 C ATOM 741 O LYS A 63 4.878 5.789 2.709 1.00 0.00 O ATOM 742 CB LYS A 63 4.613 7.409 -0.209 1.00 0.00 C ATOM 743 CG LYS A 63 4.872 8.558 0.750 1.00 0.00 C ATOM 744 CD LYS A 63 5.328 9.799 -0.002 1.00 0.00 C ATOM 745 CE LYS A 63 4.164 10.531 -0.657 1.00 0.00 C ATOM 746 NZ LYS A 63 3.321 11.245 0.340 1.00 0.00 N ATOM 0 H LYS A 63 2.877 6.577 2.057 1.00 0.00 H new ATOM 0 HA LYS A 63 4.060 5.354 -0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.529 7.201 -0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.865 7.723 -0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.964 8.781 1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 63 5.632 8.268 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 63 5.838 10.473 0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 63 6.052 9.514 -0.765 1.00 0.00 H new ATOM 0 HE2 LYS A 63 4.549 11.246 -1.384 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.550 9.817 -1.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.658 11.876 -0.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 2.786 10.552 0.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 3.929 11.806 0.970 1.00 0.00 H new ATOM 760 N ASN A 64 6.251 5.095 1.083 1.00 0.00 N ATOM 761 CA ASN A 64 7.227 4.541 2.017 1.00 0.00 C ATOM 762 C ASN A 64 8.148 5.631 2.542 1.00 0.00 C ATOM 763 O ASN A 64 8.606 6.467 1.766 1.00 0.00 O ATOM 764 CB ASN A 64 8.040 3.425 1.354 1.00 0.00 C ATOM 765 CG ASN A 64 9.135 2.878 2.252 1.00 0.00 C ATOM 766 OD1 ASN A 64 8.900 2.002 3.080 1.00 0.00 O ATOM 767 ND2 ASN A 64 10.345 3.380 2.080 1.00 0.00 N ATOM 0 H ASN A 64 6.508 5.012 0.099 1.00 0.00 H new ATOM 0 HA ASN A 64 6.684 4.115 2.861 1.00 0.00 H new ATOM 0 HB2 ASN A 64 7.370 2.613 1.071 1.00 0.00 H new ATOM 0 HB3 ASN A 64 8.487 3.805 0.435 1.00 0.00 H new ATOM 0 HD21 ASN A 64 11.123 3.040 2.645 1.00 0.00 H new ATOM 0 HD22 ASN A 64 10.501 4.107 1.382 1.00 0.00 H new ATOM 774 N ALA A 65 8.397 5.612 3.853 1.00 0.00 N ATOM 775 CA ALA A 65 9.153 6.664 4.541 1.00 0.00 C ATOM 776 C ALA A 65 10.394 7.103 3.770 1.00 0.00 C ATOM 777 O ALA A 65 10.603 8.294 3.530 1.00 0.00 O ATOM 778 CB ALA A 65 9.561 6.185 5.923 1.00 0.00 C ATOM 0 H ALA A 65 8.080 4.865 4.471 1.00 0.00 H new ATOM 0 HA ALA A 65 8.495 7.529 4.616 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.122 6.970 6.429 1.00 0.00 H new ATOM 0 HB2 ALA A 65 8.670 5.945 6.503 1.00 0.00 H new ATOM 0 HB3 ALA A 65 10.184 5.296 5.830 1.00 0.00 H new ATOM 784 N SER A 66 11.209 6.135 3.391 1.00 0.00 N ATOM 785 CA SER A 66 12.439 6.410 2.675 1.00 0.00 C ATOM 786 C SER A 66 12.213 6.291 1.172 1.00 0.00 C ATOM 787 O SER A 66 11.497 5.400 0.711 1.00 0.00 O ATOM 788 CB SER A 66 13.533 5.435 3.125 1.00 0.00 C ATOM 789 OG SER A 66 14.759 5.681 2.455 1.00 0.00 O ATOM 0 H SER A 66 11.038 5.145 3.569 1.00 0.00 H new ATOM 0 HA SER A 66 12.758 7.428 2.898 1.00 0.00 H new ATOM 0 HB2 SER A 66 13.681 5.525 4.201 1.00 0.00 H new ATOM 0 HB3 SER A 66 13.211 4.412 2.932 1.00 0.00 H new ATOM 0 HG SER A 66 15.435 5.044 2.766 1.00 0.00 H new ATOM 795 N PRO A 67 12.800 7.207 0.391 1.00 0.00 N ATOM 796 CA PRO A 67 12.784 7.128 -1.069 1.00 0.00 C ATOM 797 C PRO A 67 13.819 6.136 -1.593 1.00 0.00 C ATOM 798 O PRO A 67 13.987 5.977 -2.800 1.00 0.00 O ATOM 799 CB PRO A 67 13.136 8.553 -1.493 1.00 0.00 C ATOM 800 CG PRO A 67 13.999 9.069 -0.393 1.00 0.00 C ATOM 801 CD PRO A 67 13.506 8.412 0.871 1.00 0.00 C ATOM 0 HA PRO A 67 11.829 6.778 -1.461 1.00 0.00 H new ATOM 0 HB2 PRO A 67 13.661 8.564 -2.448 1.00 0.00 H new ATOM 0 HB3 PRO A 67 12.241 9.163 -1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 67 15.046 8.828 -0.574 1.00 0.00 H new ATOM 0 HG3 PRO A 67 13.930 10.154 -0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 67 14.331 8.154 1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 67 12.840 9.070 1.430 1.00 0.00 H new ATOM 809 N VAL A 68 14.511 5.478 -0.667 1.00 0.00 N ATOM 810 CA VAL A 68 15.550 4.518 -1.009 1.00 0.00 C ATOM 811 C VAL A 68 15.153 3.114 -0.559 1.00 0.00 C ATOM 812 O VAL A 68 14.689 2.298 -1.356 1.00 0.00 O ATOM 813 CB VAL A 68 16.897 4.902 -0.356 1.00 0.00 C ATOM 814 CG1 VAL A 68 17.984 3.909 -0.729 1.00 0.00 C ATOM 815 CG2 VAL A 68 17.303 6.317 -0.740 1.00 0.00 C ATOM 0 H VAL A 68 14.367 5.596 0.336 1.00 0.00 H new ATOM 0 HA VAL A 68 15.666 4.531 -2.093 1.00 0.00 H new ATOM 0 HB VAL A 68 16.767 4.869 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 68 18.922 4.202 -0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 68 17.701 2.914 -0.387 1.00 0.00 H new ATOM 0 HG13 VAL A 68 18.111 3.898 -1.812 1.00 0.00 H new ATOM 0 HG21 VAL A 68 18.254 6.563 -0.268 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.407 6.384 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.539 7.018 -0.405 1.00 0.00 H new ATOM 825 N HIS A 69 15.332 2.852 0.729 1.00 0.00 N ATOM 826 CA HIS A 69 14.978 1.560 1.311 1.00 0.00 C ATOM 827 C HIS A 69 13.539 1.572 1.795 1.00 0.00 C ATOM 828 O HIS A 69 12.934 2.628 1.950 1.00 0.00 O ATOM 829 CB HIS A 69 15.876 1.208 2.498 1.00 0.00 C ATOM 830 CG HIS A 69 17.301 0.930 2.140 1.00 0.00 C ATOM 831 ND1 HIS A 69 18.315 1.856 2.283 1.00 0.00 N ATOM 832 CD2 HIS A 69 17.887 -0.192 1.662 1.00 0.00 C ATOM 833 CE1 HIS A 69 19.458 1.314 1.906 1.00 0.00 C ATOM 834 NE2 HIS A 69 19.225 0.075 1.528 1.00 0.00 N ATOM 0 H HIS A 69 15.722 3.519 1.395 1.00 0.00 H new ATOM 0 HA HIS A 69 15.111 0.814 0.527 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.849 2.030 3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.464 0.333 3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 69 17.393 -1.124 1.429 1.00 0.00 H new ATOM 0 HE1 HIS A 69 20.421 1.804 1.907 1.00 0.00 H new ATOM 0 HE2 HIS A 69 19.928 -0.582 1.189 1.00 0.00 H new ATOM 843 N CYS A 70 13.010 0.394 2.062 1.00 0.00 N ATOM 844 CA CYS A 70 11.646 0.260 2.552 1.00 0.00 C ATOM 845 C CYS A 70 11.643 0.087 4.066 1.00 0.00 C ATOM 846 O CYS A 70 12.303 -0.808 4.603 1.00 0.00 O ATOM 847 CB CYS A 70 10.943 -0.919 1.879 1.00 0.00 C ATOM 848 SG CYS A 70 10.744 -0.731 0.092 1.00 0.00 S ATOM 0 H CYS A 70 13.505 -0.491 1.948 1.00 0.00 H new ATOM 0 HA CYS A 70 11.100 1.170 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 70 11.510 -1.829 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.960 -1.050 2.332 1.00 0.00 H new ATOM 0 HG CYS A 70 9.479 -0.747 -0.208 1.00 0.00 H new ATOM 854 N ASN A 71 10.905 0.952 4.751 1.00 0.00 N ATOM 855 CA ASN A 71 10.872 0.946 6.210 1.00 0.00 C ATOM 856 C ASN A 71 9.443 0.806 6.702 1.00 0.00 C ATOM 857 O ASN A 71 8.971 -0.293 6.992 1.00 0.00 O ATOM 858 CB ASN A 71 11.458 2.240 6.785 1.00 0.00 C ATOM 859 CG ASN A 71 12.866 2.541 6.313 1.00 0.00 C ATOM 860 OD1 ASN A 71 13.657 1.639 6.043 1.00 0.00 O ATOM 861 ND2 ASN A 71 13.184 3.823 6.211 1.00 0.00 N ATOM 0 H ASN A 71 10.320 1.668 4.320 1.00 0.00 H new ATOM 0 HA ASN A 71 11.472 0.100 6.546 1.00 0.00 H new ATOM 0 HB2 ASN A 71 10.809 3.073 6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 71 11.456 2.176 7.873 1.00 0.00 H new ATOM 0 HD21 ASN A 71 14.116 4.094 5.898 1.00 0.00 H new ATOM 0 HD22 ASN A 71 12.497 4.539 6.445 1.00 0.00 H new ATOM 868 N TYR A 72 8.768 1.940 6.798 1.00 0.00 N ATOM 869 CA TYR A 72 7.371 1.987 7.184 1.00 0.00 C ATOM 870 C TYR A 72 6.614 2.844 6.189 1.00 0.00 C ATOM 871 O TYR A 72 7.216 3.475 5.314 1.00 0.00 O ATOM 872 CB TYR A 72 7.204 2.570 8.589 1.00 0.00 C ATOM 873 CG TYR A 72 7.913 1.787 9.668 1.00 0.00 C ATOM 874 CD1 TYR A 72 7.315 0.677 10.251 1.00 0.00 C ATOM 875 CD2 TYR A 72 9.181 2.154 10.101 1.00 0.00 C ATOM 876 CE1 TYR A 72 7.960 -0.043 11.236 1.00 0.00 C ATOM 877 CE2 TYR A 72 9.831 1.438 11.084 1.00 0.00 C ATOM 878 CZ TYR A 72 9.217 0.340 11.649 1.00 0.00 C ATOM 879 OH TYR A 72 9.864 -0.379 12.630 1.00 0.00 O ATOM 0 H TYR A 72 9.177 2.855 6.609 1.00 0.00 H new ATOM 0 HA TYR A 72 6.977 0.971 7.189 1.00 0.00 H new ATOM 0 HB2 TYR A 72 7.577 3.594 8.593 1.00 0.00 H new ATOM 0 HB3 TYR A 72 6.141 2.617 8.828 1.00 0.00 H new ATOM 0 HD1 TYR A 72 6.330 0.373 9.929 1.00 0.00 H new ATOM 0 HD2 TYR A 72 9.665 3.013 9.661 1.00 0.00 H new ATOM 0 HE1 TYR A 72 7.481 -0.903 11.681 1.00 0.00 H new ATOM 0 HE2 TYR A 72 10.817 1.736 11.410 1.00 0.00 H new ATOM 0 HH TYR A 72 10.741 0.022 12.805 1.00 0.00 H new ATOM 889 N LEU A 73 5.305 2.887 6.336 1.00 0.00 N ATOM 890 CA LEU A 73 4.469 3.607 5.399 1.00 0.00 C ATOM 891 C LEU A 73 3.885 4.864 6.021 1.00 0.00 C ATOM 892 O LEU A 73 3.366 4.839 7.139 1.00 0.00 O ATOM 893 CB LEU A 73 3.339 2.717 4.880 1.00 0.00 C ATOM 894 CG LEU A 73 3.771 1.566 3.969 1.00 0.00 C ATOM 895 CD1 LEU A 73 2.557 0.946 3.293 1.00 0.00 C ATOM 896 CD2 LEU A 73 4.772 2.049 2.932 1.00 0.00 C ATOM 0 H LEU A 73 4.798 2.432 7.095 1.00 0.00 H new ATOM 0 HA LEU A 73 5.105 3.900 4.564 1.00 0.00 H new ATOM 0 HB2 LEU A 73 2.807 2.300 5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 73 2.630 3.341 4.336 1.00 0.00 H new ATOM 0 HG LEU A 73 4.256 0.804 4.580 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.878 0.128 2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 73 1.874 0.563 4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 73 2.048 1.702 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 73 5.066 1.215 2.294 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.316 2.829 2.322 1.00 0.00 H new ATOM 0 HD23 LEU A 73 5.652 2.450 3.435 1.00 0.00 H new ATOM 908 N LYS A 74 3.995 5.961 5.290 1.00 0.00 N ATOM 909 CA LYS A 74 3.339 7.202 5.658 1.00 0.00 C ATOM 910 C LYS A 74 2.087 7.362 4.812 1.00 0.00 C ATOM 911 O LYS A 74 2.169 7.669 3.620 1.00 0.00 O ATOM 912 CB LYS A 74 4.271 8.404 5.441 1.00 0.00 C ATOM 913 CG LYS A 74 5.150 8.752 6.639 1.00 0.00 C ATOM 914 CD LYS A 74 6.085 7.620 7.028 1.00 0.00 C ATOM 915 CE LYS A 74 7.016 8.034 8.158 1.00 0.00 C ATOM 916 NZ LYS A 74 6.271 8.442 9.379 1.00 0.00 N ATOM 0 H LYS A 74 4.539 6.015 4.429 1.00 0.00 H new ATOM 0 HA LYS A 74 3.078 7.166 6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 74 4.913 8.199 4.584 1.00 0.00 H new ATOM 0 HB3 LYS A 74 3.666 9.274 5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.738 9.640 6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.516 9.002 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 74 5.501 6.752 7.335 1.00 0.00 H new ATOM 0 HD3 LYS A 74 6.673 7.318 6.162 1.00 0.00 H new ATOM 0 HE2 LYS A 74 7.681 7.205 8.400 1.00 0.00 H new ATOM 0 HE3 LYS A 74 7.644 8.860 7.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 6.936 8.552 10.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 5.787 9.346 9.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 5.568 7.713 9.616 1.00 0.00 H new ATOM 930 N CYS A 75 0.935 7.124 5.414 1.00 0.00 N ATOM 931 CA CYS A 75 -0.322 7.218 4.698 1.00 0.00 C ATOM 932 C CYS A 75 -1.186 8.325 5.278 1.00 0.00 C ATOM 933 O CYS A 75 -1.178 8.569 6.488 1.00 0.00 O ATOM 934 CB CYS A 75 -1.075 5.890 4.766 1.00 0.00 C ATOM 935 SG CYS A 75 -0.002 4.419 4.896 1.00 0.00 S ATOM 0 H CYS A 75 0.845 6.864 6.396 1.00 0.00 H new ATOM 0 HA CYS A 75 -0.102 7.450 3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -1.747 5.911 5.624 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -1.697 5.793 3.876 1.00 0.00 H new ATOM 940 N THR A 76 -1.924 8.993 4.418 1.00 0.00 N ATOM 941 CA THR A 76 -2.846 10.022 4.843 1.00 0.00 C ATOM 942 C THR A 76 -4.230 9.718 4.278 1.00 0.00 C ATOM 943 O THR A 76 -4.345 8.958 3.310 1.00 0.00 O ATOM 944 CB THR A 76 -2.364 11.422 4.399 1.00 0.00 C ATOM 945 OG1 THR A 76 -3.054 12.441 5.131 1.00 0.00 O ATOM 946 CG2 THR A 76 -2.573 11.632 2.906 1.00 0.00 C ATOM 0 H THR A 76 -1.902 8.839 3.410 1.00 0.00 H new ATOM 0 HA THR A 76 -2.895 10.028 5.932 1.00 0.00 H new ATOM 0 HB THR A 76 -1.296 11.486 4.608 1.00 0.00 H new ATOM 0 HG1 THR A 76 -2.738 13.322 4.842 1.00 0.00 H new ATOM 0 HG21 THR A 76 -2.224 12.626 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 76 -2.012 10.880 2.351 1.00 0.00 H new ATOM 0 HG23 THR A 76 -3.633 11.540 2.671 1.00 0.00 H new ATOM 954 N ASN A 77 -5.263 10.296 4.886 1.00 0.00 N ATOM 955 CA ASN A 77 -6.650 10.017 4.509 1.00 0.00 C ATOM 956 C ASN A 77 -6.951 8.533 4.688 1.00 0.00 C ATOM 957 O ASN A 77 -7.066 7.786 3.721 1.00 0.00 O ATOM 958 CB ASN A 77 -6.926 10.456 3.065 1.00 0.00 C ATOM 959 CG ASN A 77 -8.396 10.370 2.680 1.00 0.00 C ATOM 960 OD1 ASN A 77 -9.146 11.334 2.837 1.00 0.00 O ATOM 961 ND2 ASN A 77 -8.819 9.219 2.175 1.00 0.00 N ATOM 0 H ASN A 77 -5.166 10.966 5.649 1.00 0.00 H new ATOM 0 HA ASN A 77 -7.308 10.590 5.162 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -6.582 11.482 2.933 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -6.343 9.834 2.386 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -9.796 9.110 1.902 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -8.168 8.443 2.060 1.00 0.00 H new ATOM 968 N LEU A 78 -7.040 8.114 5.939 1.00 0.00 N ATOM 969 CA LEU A 78 -7.337 6.724 6.267 1.00 0.00 C ATOM 970 C LEU A 78 -8.838 6.531 6.426 1.00 0.00 C ATOM 971 O LEU A 78 -9.495 7.269 7.167 1.00 0.00 O ATOM 972 CB LEU A 78 -6.610 6.306 7.550 1.00 0.00 C ATOM 973 CG LEU A 78 -5.082 6.319 7.468 1.00 0.00 C ATOM 974 CD1 LEU A 78 -4.474 6.000 8.824 1.00 0.00 C ATOM 975 CD2 LEU A 78 -4.596 5.331 6.420 1.00 0.00 C ATOM 0 H LEU A 78 -6.910 8.718 6.751 1.00 0.00 H new ATOM 0 HA LEU A 78 -6.985 6.093 5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -6.920 6.970 8.357 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -6.935 5.301 7.821 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.761 7.318 7.173 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -3.387 6.013 8.748 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -4.796 6.745 9.551 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -4.803 5.012 9.147 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -3.507 5.354 6.376 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -4.927 4.327 6.685 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -5.005 5.603 5.447 1.00 0.00 H new ATOM 987 N ALA A 79 -9.377 5.538 5.735 1.00 0.00 N ATOM 988 CA ALA A 79 -10.816 5.318 5.707 1.00 0.00 C ATOM 989 C ALA A 79 -11.258 4.342 6.793 1.00 0.00 C ATOM 990 O ALA A 79 -11.577 3.187 6.511 1.00 0.00 O ATOM 991 CB ALA A 79 -11.246 4.817 4.338 1.00 0.00 C ATOM 0 H ALA A 79 -8.838 4.870 5.184 1.00 0.00 H new ATOM 0 HA ALA A 79 -11.301 6.274 5.905 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.324 4.657 4.331 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -10.984 5.557 3.581 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.738 3.878 4.118 1.00 0.00 H new ATOM 997 N ALA A 80 -11.257 4.826 8.031 1.00 0.00 N ATOM 998 CA ALA A 80 -11.746 4.076 9.190 1.00 0.00 C ATOM 999 C ALA A 80 -10.982 2.769 9.405 1.00 0.00 C ATOM 1000 O ALA A 80 -9.934 2.754 10.054 1.00 0.00 O ATOM 1001 CB ALA A 80 -13.244 3.806 9.071 1.00 0.00 C ATOM 0 H ALA A 80 -10.914 5.758 8.263 1.00 0.00 H new ATOM 0 HA ALA A 80 -11.569 4.700 10.066 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -13.584 3.248 9.943 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -13.781 4.753 9.014 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -13.438 3.224 8.170 1.00 0.00 H new ATOM 1007 N GLY A 81 -11.501 1.681 8.850 1.00 0.00 N ATOM 1008 CA GLY A 81 -10.878 0.383 9.026 1.00 0.00 C ATOM 1009 C GLY A 81 -9.898 0.073 7.919 1.00 0.00 C ATOM 1010 O GLY A 81 -9.297 -1.001 7.889 1.00 0.00 O ATOM 0 H GLY A 81 -12.346 1.675 8.279 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -10.362 0.355 9.986 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -11.648 -0.388 9.056 1.00 0.00 H new ATOM 1014 N PHE A 82 -9.751 1.013 6.998 1.00 0.00 N ATOM 1015 CA PHE A 82 -8.807 0.872 5.908 1.00 0.00 C ATOM 1016 C PHE A 82 -7.546 1.675 6.189 1.00 0.00 C ATOM 1017 O PHE A 82 -7.558 2.908 6.177 1.00 0.00 O ATOM 1018 CB PHE A 82 -9.429 1.327 4.590 1.00 0.00 C ATOM 1019 CG PHE A 82 -10.565 0.466 4.121 1.00 0.00 C ATOM 1020 CD1 PHE A 82 -10.333 -0.631 3.305 1.00 0.00 C ATOM 1021 CD2 PHE A 82 -11.865 0.757 4.493 1.00 0.00 C ATOM 1022 CE1 PHE A 82 -11.381 -1.420 2.868 1.00 0.00 C ATOM 1023 CE2 PHE A 82 -12.916 -0.026 4.058 1.00 0.00 C ATOM 1024 CZ PHE A 82 -12.675 -1.118 3.247 1.00 0.00 C ATOM 0 H PHE A 82 -10.279 1.886 6.987 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.544 -0.183 5.824 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.785 2.351 4.703 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.656 1.341 3.821 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -9.323 -0.872 3.008 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -12.060 1.606 5.131 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -11.188 -2.271 2.231 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -13.927 0.215 4.352 1.00 0.00 H new ATOM 0 HZ PHE A 82 -13.496 -1.734 2.910 1.00 0.00 H new ATOM 1034 N SER A 83 -6.472 0.964 6.468 1.00 0.00 N ATOM 1035 CA SER A 83 -5.167 1.568 6.671 1.00 0.00 C ATOM 1036 C SER A 83 -4.135 0.698 5.974 1.00 0.00 C ATOM 1037 O SER A 83 -4.454 -0.400 5.546 1.00 0.00 O ATOM 1038 CB SER A 83 -4.863 1.685 8.165 1.00 0.00 C ATOM 1039 OG SER A 83 -5.872 2.436 8.827 1.00 0.00 O ATOM 0 H SER A 83 -6.478 -0.052 6.561 1.00 0.00 H new ATOM 0 HA SER A 83 -5.144 2.575 6.253 1.00 0.00 H new ATOM 0 HB2 SER A 83 -4.795 0.691 8.606 1.00 0.00 H new ATOM 0 HB3 SER A 83 -3.894 2.164 8.307 1.00 0.00 H new ATOM 0 HG SER A 83 -5.660 2.498 9.782 1.00 0.00 H new ATOM 1045 N ALA A 84 -2.912 1.166 5.846 1.00 0.00 N ATOM 1046 CA ALA A 84 -1.925 0.429 5.074 1.00 0.00 C ATOM 1047 C ALA A 84 -0.976 -0.346 5.984 1.00 0.00 C ATOM 1048 O ALA A 84 -0.895 -0.075 7.182 1.00 0.00 O ATOM 1049 CB ALA A 84 -1.158 1.374 4.167 1.00 0.00 C ATOM 0 H ALA A 84 -2.578 2.038 6.257 1.00 0.00 H new ATOM 0 HA ALA A 84 -2.449 -0.298 4.454 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.422 0.811 3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -1.851 1.865 3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -0.650 2.126 4.771 1.00 0.00 H new ATOM 1055 N GLY A 85 -0.259 -1.303 5.406 1.00 0.00 N ATOM 1056 CA GLY A 85 0.623 -2.153 6.186 1.00 0.00 C ATOM 1057 C GLY A 85 1.926 -2.453 5.473 1.00 0.00 C ATOM 1058 O GLY A 85 2.170 -1.942 4.380 1.00 0.00 O ATOM 0 H GLY A 85 -0.273 -1.506 4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 85 0.838 -1.670 7.139 1.00 0.00 H new ATOM 0 HA3 GLY A 85 0.113 -3.089 6.412 1.00 0.00 H new ATOM 1062 N THR A 86 2.748 -3.299 6.088 1.00 0.00 N ATOM 1063 CA THR A 86 4.066 -3.636 5.553 1.00 0.00 C ATOM 1064 C THR A 86 3.953 -4.308 4.189 1.00 0.00 C ATOM 1065 O THR A 86 2.929 -4.886 3.841 1.00 0.00 O ATOM 1066 CB THR A 86 4.845 -4.556 6.521 1.00 0.00 C ATOM 1067 OG1 THR A 86 6.189 -4.755 6.057 1.00 0.00 O ATOM 1068 CG2 THR A 86 4.147 -5.899 6.657 1.00 0.00 C ATOM 0 H THR A 86 2.522 -3.768 6.965 1.00 0.00 H new ATOM 0 HA THR A 86 4.614 -2.701 5.440 1.00 0.00 H new ATOM 0 HB THR A 86 4.876 -4.071 7.497 1.00 0.00 H new ATOM 0 HG1 THR A 86 6.668 -5.338 6.682 1.00 0.00 H new ATOM 0 HG21 THR A 86 4.709 -6.534 7.342 1.00 0.00 H new ATOM 0 HG22 THR A 86 3.140 -5.748 7.046 1.00 0.00 H new ATOM 0 HG23 THR A 86 4.090 -6.380 5.681 1.00 0.00 H new ATOM 1076 N SER A 87 5.036 -4.259 3.449 1.00 0.00 N ATOM 1077 CA SER A 87 5.035 -4.632 2.046 1.00 0.00 C ATOM 1078 C SER A 87 5.366 -6.106 1.861 1.00 0.00 C ATOM 1079 O SER A 87 6.185 -6.661 2.592 1.00 0.00 O ATOM 1080 CB SER A 87 6.040 -3.761 1.302 1.00 0.00 C ATOM 1081 OG SER A 87 7.253 -3.663 2.028 1.00 0.00 O ATOM 0 H SER A 87 5.946 -3.960 3.799 1.00 0.00 H new ATOM 0 HA SER A 87 4.036 -4.473 1.640 1.00 0.00 H new ATOM 0 HB2 SER A 87 6.234 -4.183 0.316 1.00 0.00 H new ATOM 0 HB3 SER A 87 5.622 -2.766 1.147 1.00 0.00 H new ATOM 0 HG SER A 87 7.941 -3.254 1.462 1.00 0.00 H new ATOM 1087 N THR A 88 4.742 -6.731 0.870 1.00 0.00 N ATOM 1088 CA THR A 88 4.932 -8.152 0.627 1.00 0.00 C ATOM 1089 C THR A 88 5.221 -8.443 -0.848 1.00 0.00 C ATOM 1090 O THR A 88 5.676 -7.569 -1.593 1.00 0.00 O ATOM 1091 CB THR A 88 3.696 -8.958 1.054 1.00 0.00 C ATOM 1092 OG1 THR A 88 2.518 -8.430 0.429 1.00 0.00 O ATOM 1093 CG2 THR A 88 3.529 -8.945 2.565 1.00 0.00 C ATOM 0 H THR A 88 4.100 -6.274 0.222 1.00 0.00 H new ATOM 0 HA THR A 88 5.792 -8.454 1.224 1.00 0.00 H new ATOM 0 HB THR A 88 3.841 -9.990 0.733 1.00 0.00 H new ATOM 0 HG1 THR A 88 1.826 -8.284 1.107 1.00 0.00 H new ATOM 0 HG21 THR A 88 2.646 -9.523 2.838 1.00 0.00 H new ATOM 0 HG22 THR A 88 4.410 -9.385 3.032 1.00 0.00 H new ATOM 0 HG23 THR A 88 3.411 -7.918 2.909 1.00 0.00 H new ATOM 1101 N ASP A 89 4.965 -9.695 -1.236 1.00 0.00 N ATOM 1102 CA ASP A 89 5.097 -10.178 -2.611 1.00 0.00 C ATOM 1103 C ASP A 89 6.552 -10.275 -3.035 1.00 0.00 C ATOM 1104 O ASP A 89 7.169 -11.330 -2.892 1.00 0.00 O ATOM 1105 CB ASP A 89 4.299 -9.320 -3.596 1.00 0.00 C ATOM 1106 CG ASP A 89 4.448 -9.790 -5.034 1.00 0.00 C ATOM 1107 OD1 ASP A 89 3.754 -10.749 -5.429 1.00 0.00 O ATOM 1108 OD2 ASP A 89 5.259 -9.201 -5.773 1.00 0.00 O ATOM 0 H ASP A 89 4.653 -10.417 -0.587 1.00 0.00 H new ATOM 0 HA ASP A 89 4.676 -11.183 -2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 89 3.245 -9.340 -3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 89 4.629 -8.284 -3.520 1.00 0.00 H new ATOM 1113 N VAL A 90 7.105 -9.170 -3.501 1.00 0.00 N ATOM 1114 CA VAL A 90 8.440 -9.169 -4.070 1.00 0.00 C ATOM 1115 C VAL A 90 9.510 -9.455 -3.022 1.00 0.00 C ATOM 1116 O VAL A 90 10.396 -10.282 -3.238 1.00 0.00 O ATOM 1117 CB VAL A 90 8.748 -7.845 -4.807 1.00 0.00 C ATOM 1118 CG1 VAL A 90 8.159 -7.873 -6.204 1.00 0.00 C ATOM 1119 CG2 VAL A 90 8.197 -6.645 -4.052 1.00 0.00 C ATOM 0 H VAL A 90 6.648 -8.258 -3.496 1.00 0.00 H new ATOM 0 HA VAL A 90 8.463 -9.978 -4.800 1.00 0.00 H new ATOM 0 HB VAL A 90 9.832 -7.747 -4.866 1.00 0.00 H new ATOM 0 HG11 VAL A 90 8.383 -6.935 -6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 90 8.591 -8.702 -6.765 1.00 0.00 H new ATOM 0 HG13 VAL A 90 7.079 -8.002 -6.141 1.00 0.00 H new ATOM 0 HG21 VAL A 90 8.432 -5.732 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 90 7.116 -6.742 -3.955 1.00 0.00 H new ATOM 0 HG23 VAL A 90 8.648 -6.600 -3.061 1.00 0.00 H new ATOM 1129 N LEU A 91 9.425 -8.783 -1.884 1.00 0.00 N ATOM 1130 CA LEU A 91 10.402 -8.982 -0.819 1.00 0.00 C ATOM 1131 C LEU A 91 9.986 -10.107 0.127 1.00 0.00 C ATOM 1132 O LEU A 91 10.835 -10.761 0.728 1.00 0.00 O ATOM 1133 CB LEU A 91 10.624 -7.676 -0.045 1.00 0.00 C ATOM 1134 CG LEU A 91 9.397 -7.102 0.671 1.00 0.00 C ATOM 1135 CD1 LEU A 91 9.322 -7.596 2.108 1.00 0.00 C ATOM 1136 CD2 LEU A 91 9.427 -5.585 0.625 1.00 0.00 C ATOM 0 H LEU A 91 8.697 -8.100 -1.673 1.00 0.00 H new ATOM 0 HA LEU A 91 11.343 -9.278 -1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 91 11.406 -7.844 0.695 1.00 0.00 H new ATOM 0 HB3 LEU A 91 10.999 -6.925 -0.740 1.00 0.00 H new ATOM 0 HG LEU A 91 8.503 -7.450 0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 91 8.442 -7.173 2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 91 9.253 -8.684 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 91 10.217 -7.285 2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 91 8.550 -5.188 1.137 1.00 0.00 H new ATOM 0 HD22 LEU A 91 10.330 -5.224 1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 91 9.423 -5.252 -0.413 1.00 0.00 H new ATOM 1148 N SER A 92 8.683 -10.340 0.251 1.00 0.00 N ATOM 1149 CA SER A 92 8.182 -11.316 1.208 1.00 0.00 C ATOM 1150 C SER A 92 8.380 -12.743 0.693 1.00 0.00 C ATOM 1151 O SER A 92 8.997 -13.561 1.376 1.00 0.00 O ATOM 1152 CB SER A 92 6.703 -11.048 1.495 1.00 0.00 C ATOM 1153 OG SER A 92 6.283 -11.676 2.692 1.00 0.00 O ATOM 0 H SER A 92 7.961 -9.870 -0.295 1.00 0.00 H new ATOM 0 HA SER A 92 8.748 -11.216 2.134 1.00 0.00 H new ATOM 0 HB2 SER A 92 6.535 -9.974 1.569 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.099 -11.409 0.663 1.00 0.00 H new ATOM 0 HG SER A 92 5.816 -11.025 3.256 1.00 0.00 H new ATOM 1159 N SER A 93 7.883 -13.020 -0.516 1.00 0.00 N ATOM 1160 CA SER A 93 7.918 -14.366 -1.101 1.00 0.00 C ATOM 1161 C SER A 93 6.990 -15.310 -0.325 1.00 0.00 C ATOM 1162 O SER A 93 7.209 -15.602 0.854 1.00 0.00 O ATOM 1163 CB SER A 93 9.352 -14.917 -1.138 1.00 0.00 C ATOM 1164 OG SER A 93 9.468 -15.996 -2.054 1.00 0.00 O ATOM 0 H SER A 93 7.446 -12.321 -1.116 1.00 0.00 H new ATOM 0 HA SER A 93 7.562 -14.300 -2.129 1.00 0.00 H new ATOM 0 HB2 SER A 93 10.042 -14.122 -1.421 1.00 0.00 H new ATOM 0 HB3 SER A 93 9.641 -15.251 -0.141 1.00 0.00 H new ATOM 0 HG SER A 93 10.391 -16.325 -2.057 1.00 0.00 H new ATOM 1170 N GLY A 94 5.949 -15.780 -0.997 1.00 0.00 N ATOM 1171 CA GLY A 94 4.923 -16.562 -0.331 1.00 0.00 C ATOM 1172 C GLY A 94 3.742 -15.687 0.025 1.00 0.00 C ATOM 1173 O GLY A 94 3.101 -15.863 1.063 1.00 0.00 O ATOM 0 H GLY A 94 5.795 -15.634 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 94 4.599 -17.376 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 94 5.332 -17.017 0.571 1.00 0.00 H new ATOM 1177 N THR A 95 3.476 -14.731 -0.854 1.00 0.00 N ATOM 1178 CA THR A 95 2.489 -13.697 -0.624 1.00 0.00 C ATOM 1179 C THR A 95 1.778 -13.339 -1.927 1.00 0.00 C ATOM 1180 O THR A 95 2.374 -13.425 -3.002 1.00 0.00 O ATOM 1181 CB THR A 95 3.191 -12.448 -0.067 1.00 0.00 C ATOM 1182 OG1 THR A 95 4.474 -12.303 -0.689 1.00 0.00 O ATOM 1183 CG2 THR A 95 3.371 -12.531 1.431 1.00 0.00 C ATOM 0 H THR A 95 3.947 -14.655 -1.755 1.00 0.00 H new ATOM 0 HA THR A 95 1.750 -14.062 0.089 1.00 0.00 H new ATOM 0 HB THR A 95 2.563 -11.585 -0.287 1.00 0.00 H new ATOM 0 HG1 THR A 95 5.096 -12.961 -0.314 1.00 0.00 H new ATOM 0 HG21 THR A 95 3.871 -11.630 1.788 1.00 0.00 H new ATOM 0 HG22 THR A 95 2.396 -12.619 1.910 1.00 0.00 H new ATOM 0 HG23 THR A 95 3.976 -13.403 1.677 1.00 0.00 H new ATOM 1191 N VAL A 96 0.515 -12.944 -1.834 1.00 0.00 N ATOM 1192 CA VAL A 96 -0.250 -12.549 -3.013 1.00 0.00 C ATOM 1193 C VAL A 96 -0.058 -11.062 -3.295 1.00 0.00 C ATOM 1194 O VAL A 96 -0.467 -10.214 -2.496 1.00 0.00 O ATOM 1195 CB VAL A 96 -1.757 -12.845 -2.839 1.00 0.00 C ATOM 1196 CG1 VAL A 96 -2.537 -12.450 -4.087 1.00 0.00 C ATOM 1197 CG2 VAL A 96 -1.978 -14.314 -2.514 1.00 0.00 C ATOM 0 H VAL A 96 -0.002 -12.888 -0.957 1.00 0.00 H new ATOM 0 HA VAL A 96 0.122 -13.135 -3.854 1.00 0.00 H new ATOM 0 HB VAL A 96 -2.126 -12.247 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -3.595 -12.668 -3.939 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -2.409 -11.384 -4.274 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -2.166 -13.015 -4.942 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -3.045 -14.504 -2.395 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -1.588 -14.929 -3.325 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -1.460 -14.564 -1.588 1.00 0.00 H new ATOM 1207 N GLY A 97 0.567 -10.749 -4.420 1.00 0.00 N ATOM 1208 CA GLY A 97 0.831 -9.365 -4.753 1.00 0.00 C ATOM 1209 C GLY A 97 0.533 -9.042 -6.200 1.00 0.00 C ATOM 1210 O GLY A 97 0.134 -9.918 -6.974 1.00 0.00 O ATOM 0 H GLY A 97 0.896 -11.427 -5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 97 0.230 -8.721 -4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 97 1.876 -9.139 -4.543 1.00 0.00 H new ATOM 1214 N SER A 98 0.721 -7.782 -6.560 1.00 0.00 N ATOM 1215 CA SER A 98 0.506 -7.331 -7.921 1.00 0.00 C ATOM 1216 C SER A 98 1.846 -7.206 -8.642 1.00 0.00 C ATOM 1217 O SER A 98 2.385 -6.084 -8.714 1.00 0.00 O ATOM 1218 CB SER A 98 -0.227 -5.985 -7.922 1.00 0.00 C ATOM 1219 OG SER A 98 -1.462 -6.063 -7.219 1.00 0.00 O ATOM 1220 OXT SER A 98 2.374 -8.240 -9.105 1.00 0.00 O ATOM 0 H SER A 98 1.025 -7.049 -5.919 1.00 0.00 H new ATOM 0 HA SER A 98 -0.110 -8.061 -8.445 1.00 0.00 H new ATOM 0 HB2 SER A 98 0.406 -5.225 -7.464 1.00 0.00 H new ATOM 0 HB3 SER A 98 -0.411 -5.671 -8.949 1.00 0.00 H new ATOM 0 HG SER A 98 -1.374 -5.613 -6.353 1.00 0.00 H new TER 1226 SER A 98