USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 31 HIS : no HE2:sc= 1.07 K(o=1.1,f=-3.3!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.986 K(o=0.99,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 160:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.0993 X(o=-0.099,f=-0.031) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= -0.0154 X(o=-0.015,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 0.162 -24.973 10.860 1.00 0.00 N ATOM 2 CA GLY A 24 -1.186 -24.806 10.274 1.00 0.00 C ATOM 3 C GLY A 24 -1.122 -24.075 8.942 1.00 0.00 C ATOM 4 O GLY A 24 -0.325 -24.441 8.076 1.00 0.00 O ATOM 0 HA2 GLY A 24 -1.647 -25.783 10.133 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.820 -24.251 10.966 1.00 0.00 H new ATOM 10 N ALA A 25 -1.935 -23.029 8.781 1.00 0.00 N ATOM 11 CA ALA A 25 -1.953 -22.151 7.607 1.00 0.00 C ATOM 12 C ALA A 25 -2.120 -20.671 8.012 1.00 0.00 C ATOM 13 O ALA A 25 -2.642 -20.363 9.089 1.00 0.00 O ATOM 14 CB ALA A 25 -3.079 -22.609 6.666 1.00 0.00 C ATOM 0 H ALA A 25 -2.621 -22.760 9.486 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.998 -22.223 7.087 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.104 -21.964 5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.898 -23.638 6.356 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.035 -22.550 7.187 1.00 0.00 H new ATOM 20 N SER A 26 -1.678 -19.757 7.145 1.00 0.00 N ATOM 21 CA SER A 26 -1.696 -18.305 7.365 1.00 0.00 C ATOM 22 C SER A 26 -1.882 -17.580 6.026 1.00 0.00 C ATOM 23 O SER A 26 -1.106 -17.782 5.088 1.00 0.00 O ATOM 24 CB SER A 26 -0.385 -17.877 8.041 1.00 0.00 C ATOM 25 OG SER A 26 -0.409 -16.500 8.383 1.00 0.00 O ATOM 0 H SER A 26 -1.284 -20.014 6.240 1.00 0.00 H new ATOM 0 HA SER A 26 -2.529 -18.040 8.016 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.224 -18.474 8.938 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.453 -18.074 7.372 1.00 0.00 H new ATOM 0 HG SER A 26 0.437 -16.255 8.813 1.00 0.00 H new ATOM 31 N GLU A 27 -2.938 -16.770 5.918 1.00 0.00 N ATOM 32 CA GLU A 27 -3.433 -16.183 4.658 1.00 0.00 C ATOM 33 C GLU A 27 -3.828 -14.703 4.861 1.00 0.00 C ATOM 34 O GLU A 27 -4.931 -14.263 4.539 1.00 0.00 O ATOM 35 CB GLU A 27 -4.569 -17.070 4.101 1.00 0.00 C ATOM 36 CG GLU A 27 -4.967 -16.789 2.638 1.00 0.00 C ATOM 37 CD GLU A 27 -4.039 -17.451 1.594 1.00 0.00 C ATOM 38 OE1 GLU A 27 -4.558 -18.035 0.612 1.00 0.00 O ATOM 39 OE2 GLU A 27 -2.795 -17.369 1.716 1.00 0.00 O ATOM 0 H GLU A 27 -3.494 -16.492 6.727 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.644 -16.166 3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.266 -18.114 4.184 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.449 -16.942 4.731 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.986 -17.139 2.476 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.970 -15.711 2.474 1.00 0.00 H new ATOM 46 N GLU A 28 -2.918 -13.924 5.452 1.00 0.00 N ATOM 47 CA GLU A 28 -3.062 -12.485 5.756 1.00 0.00 C ATOM 48 C GLU A 28 -2.985 -11.575 4.499 1.00 0.00 C ATOM 49 O GLU A 28 -2.288 -10.558 4.474 1.00 0.00 O ATOM 50 CB GLU A 28 -2.023 -12.096 6.829 1.00 0.00 C ATOM 51 CG GLU A 28 -2.148 -12.888 8.145 1.00 0.00 C ATOM 52 CD GLU A 28 -3.534 -12.742 8.808 1.00 0.00 C ATOM 53 OE1 GLU A 28 -3.955 -11.598 9.109 1.00 0.00 O ATOM 54 OE2 GLU A 28 -4.212 -13.772 9.048 1.00 0.00 O ATOM 0 H GLU A 28 -2.014 -14.291 5.749 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.066 -12.319 6.147 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.023 -12.245 6.422 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.123 -11.033 7.047 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.955 -13.942 7.948 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.381 -12.549 8.841 1.00 0.00 H new ATOM 61 N ASN A 29 -3.672 -11.966 3.419 1.00 0.00 N ATOM 62 CA ASN A 29 -3.705 -11.302 2.109 1.00 0.00 C ATOM 63 C ASN A 29 -4.532 -9.994 2.116 1.00 0.00 C ATOM 64 O ASN A 29 -5.651 -9.934 1.596 1.00 0.00 O ATOM 65 CB ASN A 29 -4.200 -12.305 1.044 1.00 0.00 C ATOM 66 CG ASN A 29 -3.224 -13.434 0.740 1.00 0.00 C ATOM 67 OD1 ASN A 29 -2.053 -13.417 1.097 1.00 0.00 O ATOM 68 ND2 ASN A 29 -3.673 -14.453 0.046 1.00 0.00 N ATOM 0 H ASN A 29 -4.254 -12.803 3.436 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.691 -10.990 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.143 -12.737 1.380 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.408 -11.763 0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.048 -15.223 -0.192 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.647 -14.475 -0.255 1.00 0.00 H new ATOM 75 N ILE A 30 -3.987 -8.936 2.722 1.00 0.00 N ATOM 76 CA ILE A 30 -4.561 -7.577 2.728 1.00 0.00 C ATOM 77 C ILE A 30 -4.742 -7.038 1.294 1.00 0.00 C ATOM 78 O ILE A 30 -3.910 -7.275 0.412 1.00 0.00 O ATOM 79 CB ILE A 30 -3.692 -6.650 3.615 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.773 -7.106 5.094 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.116 -5.173 3.497 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.728 -6.474 6.022 1.00 0.00 C ATOM 0 H ILE A 30 -3.109 -8.997 3.238 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.560 -7.609 3.162 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.664 -6.726 3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.766 -6.873 5.477 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.663 -8.190 5.132 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.480 -4.560 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.014 -4.847 2.462 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.155 -5.067 3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.864 -6.854 7.035 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.728 -6.728 5.670 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.849 -5.391 6.021 1.00 0.00 H new ATOM 94 N HIS A 31 -5.853 -6.324 1.064 1.00 0.00 N ATOM 95 CA HIS A 31 -6.338 -5.916 -0.266 1.00 0.00 C ATOM 96 C HIS A 31 -7.084 -4.565 -0.254 1.00 0.00 C ATOM 97 O HIS A 31 -8.298 -4.500 -0.455 1.00 0.00 O ATOM 98 CB HIS A 31 -7.158 -7.070 -0.889 1.00 0.00 C ATOM 99 CG HIS A 31 -8.249 -7.645 -0.008 1.00 0.00 C ATOM 100 ND1 HIS A 31 -8.102 -8.680 0.901 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.560 -7.254 0.022 1.00 0.00 C ATOM 102 CE1 HIS A 31 -9.299 -8.903 1.482 1.00 0.00 C ATOM 103 NE2 HIS A 31 -10.201 -8.044 0.961 1.00 0.00 N ATOM 0 H HIS A 31 -6.459 -6.004 1.820 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.475 -5.730 -0.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.612 -6.712 -1.813 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.473 -7.873 -1.161 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.238 -9.186 1.097 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.010 -6.475 -0.575 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.502 -9.646 2.239 1.00 0.00 H new ATOM 112 N PHE A 32 -6.365 -3.470 0.009 1.00 0.00 N ATOM 113 CA PHE A 32 -6.922 -2.107 -0.054 1.00 0.00 C ATOM 114 C PHE A 32 -7.413 -1.742 -1.470 1.00 0.00 C ATOM 115 O PHE A 32 -6.766 -2.071 -2.467 1.00 0.00 O ATOM 116 CB PHE A 32 -5.872 -1.087 0.412 1.00 0.00 C ATOM 117 CG PHE A 32 -5.477 -1.195 1.869 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.400 -0.846 2.872 1.00 0.00 C ATOM 119 CD2 PHE A 32 -4.187 -1.636 2.224 1.00 0.00 C ATOM 120 CE1 PHE A 32 -6.044 -0.959 4.227 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.830 -1.742 3.581 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.760 -1.408 4.581 1.00 0.00 C ATOM 0 H PHE A 32 -5.380 -3.499 0.272 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.786 -2.079 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.978 -1.203 -0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.256 -0.083 0.229 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.383 -0.491 2.600 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.473 -1.892 1.456 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.757 -0.701 4.996 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.841 -2.080 3.854 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.488 -1.497 5.622 1.00 0.00 H new ATOM 132 N SER A 33 -8.540 -1.025 -1.561 1.00 0.00 N ATOM 133 CA SER A 33 -9.083 -0.522 -2.836 1.00 0.00 C ATOM 134 C SER A 33 -8.257 0.648 -3.404 1.00 0.00 C ATOM 135 O SER A 33 -7.961 0.682 -4.603 1.00 0.00 O ATOM 136 CB SER A 33 -10.546 -0.105 -2.631 1.00 0.00 C ATOM 137 OG SER A 33 -11.179 0.153 -3.873 1.00 0.00 O ATOM 0 H SER A 33 -9.106 -0.775 -0.750 1.00 0.00 H new ATOM 0 HA SER A 33 -9.026 -1.326 -3.570 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.082 -0.893 -2.102 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.590 0.786 -2.004 1.00 0.00 H new ATOM 0 HG SER A 33 -12.110 0.415 -3.717 1.00 0.00 H new ATOM 143 N SER A 34 -7.818 1.565 -2.530 1.00 0.00 N ATOM 144 CA SER A 34 -6.985 2.741 -2.841 1.00 0.00 C ATOM 145 C SER A 34 -6.185 3.192 -1.610 1.00 0.00 C ATOM 146 O SER A 34 -6.637 3.016 -0.475 1.00 0.00 O ATOM 147 CB SER A 34 -7.870 3.933 -3.259 1.00 0.00 C ATOM 148 OG SER A 34 -8.640 3.676 -4.424 1.00 0.00 O ATOM 0 H SER A 34 -8.044 1.506 -1.537 1.00 0.00 H new ATOM 0 HA SER A 34 -6.313 2.449 -3.648 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.540 4.186 -2.437 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.237 4.803 -3.434 1.00 0.00 H new ATOM 0 HG SER A 34 -9.181 4.464 -4.639 1.00 0.00 H new ATOM 154 N CYS A 35 -5.046 3.866 -1.818 1.00 0.00 N ATOM 155 CA CYS A 35 -4.260 4.486 -0.735 1.00 0.00 C ATOM 156 C CYS A 35 -5.037 5.495 0.131 1.00 0.00 C ATOM 157 O CYS A 35 -4.670 5.691 1.287 1.00 0.00 O ATOM 158 CB CYS A 35 -2.997 5.153 -1.296 1.00 0.00 C ATOM 159 SG CYS A 35 -1.579 4.042 -1.468 1.00 0.00 S ATOM 0 H CYS A 35 -4.640 3.999 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.996 3.661 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.229 5.580 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.718 5.981 -0.644 1.00 0.00 H new ATOM 164 N LYS A 36 -6.128 6.097 -0.366 1.00 0.00 N ATOM 165 CA LYS A 36 -7.019 6.954 0.444 1.00 0.00 C ATOM 166 C LYS A 36 -7.581 6.239 1.679 1.00 0.00 C ATOM 167 O LYS A 36 -7.632 6.823 2.761 1.00 0.00 O ATOM 168 CB LYS A 36 -8.163 7.519 -0.412 1.00 0.00 C ATOM 169 CG LYS A 36 -7.670 8.490 -1.502 1.00 0.00 C ATOM 170 CD LYS A 36 -8.838 9.265 -2.133 1.00 0.00 C ATOM 171 CE LYS A 36 -9.357 10.360 -1.185 1.00 0.00 C ATOM 172 NZ LYS A 36 -10.708 10.839 -1.578 1.00 0.00 N ATOM 0 H LYS A 36 -6.421 6.006 -1.339 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.403 7.776 0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.700 6.695 -0.882 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.873 8.035 0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.957 9.192 -1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.141 7.933 -2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.514 9.716 -3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.647 8.576 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.391 9.972 -0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.661 11.199 -1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.022 11.576 -0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.671 11.232 -2.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.378 10.044 -1.555 1.00 0.00 H new ATOM 186 N GLU A 37 -7.954 4.969 1.536 1.00 0.00 N ATOM 187 CA GLU A 37 -8.431 4.137 2.650 1.00 0.00 C ATOM 188 C GLU A 37 -7.279 3.746 3.595 1.00 0.00 C ATOM 189 O GLU A 37 -7.441 3.740 4.816 1.00 0.00 O ATOM 190 CB GLU A 37 -9.126 2.892 2.066 1.00 0.00 C ATOM 191 CG GLU A 37 -10.021 2.154 3.072 1.00 0.00 C ATOM 192 CD GLU A 37 -11.215 3.006 3.556 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.984 3.529 2.713 1.00 0.00 O ATOM 194 OE2 GLU A 37 -11.404 3.145 4.788 1.00 0.00 O ATOM 0 H GLU A 37 -7.935 4.481 0.641 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.143 4.705 3.249 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.729 3.192 1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.367 2.203 1.696 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.397 1.240 2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.422 1.856 3.932 1.00 0.00 H new ATOM 201 N ALA A 38 -6.091 3.479 3.043 1.00 0.00 N ATOM 202 CA ALA A 38 -4.885 3.177 3.812 1.00 0.00 C ATOM 203 C ALA A 38 -4.429 4.378 4.675 1.00 0.00 C ATOM 204 O ALA A 38 -4.227 4.230 5.882 1.00 0.00 O ATOM 205 CB ALA A 38 -3.811 2.707 2.824 1.00 0.00 C ATOM 0 H ALA A 38 -5.941 3.467 2.034 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.085 2.383 4.532 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.895 2.473 3.367 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.161 1.817 2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.612 3.497 2.100 1.00 0.00 H new ATOM 211 N TRP A 39 -4.360 5.586 4.101 1.00 0.00 N ATOM 212 CA TRP A 39 -4.031 6.827 4.817 1.00 0.00 C ATOM 213 C TRP A 39 -5.001 7.135 5.969 1.00 0.00 C ATOM 214 O TRP A 39 -4.560 7.561 7.036 1.00 0.00 O ATOM 215 CB TRP A 39 -3.981 8.014 3.837 1.00 0.00 C ATOM 216 CG TRP A 39 -2.752 8.136 2.985 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.479 7.996 3.418 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.646 8.464 1.562 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.602 8.194 2.373 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.266 8.470 1.200 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.570 8.766 0.539 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.832 8.718 -0.110 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.149 9.004 -0.785 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.782 8.974 -1.113 1.00 0.00 C ATOM 0 H TRP A 39 -4.535 5.732 3.107 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.048 6.675 5.264 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.846 7.947 3.178 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.089 8.934 4.412 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.192 7.763 4.433 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.413 8.142 2.459 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.623 8.816 0.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.222 8.712 -0.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.881 9.211 -1.552 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.464 9.147 -2.131 1.00 0.00 H new ATOM 235 N ALA A 40 -6.301 6.863 5.804 1.00 0.00 N ATOM 236 CA ALA A 40 -7.297 7.005 6.872 1.00 0.00 C ATOM 237 C ALA A 40 -7.075 6.041 8.064 1.00 0.00 C ATOM 238 O ALA A 40 -7.505 6.330 9.183 1.00 0.00 O ATOM 239 CB ALA A 40 -8.691 6.833 6.262 1.00 0.00 C ATOM 0 H ALA A 40 -6.693 6.536 4.921 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.191 8.002 7.300 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.445 6.936 7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.851 7.596 5.500 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.770 5.845 5.809 1.00 0.00 H new ATOM 245 N ASN A 41 -6.361 4.930 7.847 1.00 0.00 N ATOM 246 CA ASN A 41 -5.909 3.982 8.875 1.00 0.00 C ATOM 247 C ASN A 41 -4.457 4.247 9.346 1.00 0.00 C ATOM 248 O ASN A 41 -3.919 3.487 10.155 1.00 0.00 O ATOM 249 CB ASN A 41 -6.088 2.553 8.323 1.00 0.00 C ATOM 250 CG ASN A 41 -7.550 2.143 8.274 1.00 0.00 C ATOM 251 OD1 ASN A 41 -8.103 1.623 9.235 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.234 2.368 7.176 1.00 0.00 N ATOM 0 H ASN A 41 -6.069 4.654 6.909 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.518 4.113 9.769 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.661 2.495 7.322 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.535 1.851 8.947 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.220 2.110 7.127 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.780 2.801 6.372 1.00 0.00 H new ATOM 259 N GLY A 42 -3.808 5.310 8.851 1.00 0.00 N ATOM 260 CA GLY A 42 -2.433 5.697 9.195 1.00 0.00 C ATOM 261 C GLY A 42 -1.336 4.966 8.404 1.00 0.00 C ATOM 262 O GLY A 42 -0.153 5.160 8.688 1.00 0.00 O ATOM 0 H GLY A 42 -4.239 5.944 8.179 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.322 6.769 9.035 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.276 5.516 10.258 1.00 0.00 H new ATOM 266 N TYR A 43 -1.698 4.127 7.428 1.00 0.00 N ATOM 267 CA TYR A 43 -0.752 3.376 6.595 1.00 0.00 C ATOM 268 C TYR A 43 -0.109 4.321 5.567 1.00 0.00 C ATOM 269 O TYR A 43 -0.738 4.708 4.579 1.00 0.00 O ATOM 270 CB TYR A 43 -1.453 2.203 5.888 1.00 0.00 C ATOM 271 CG TYR A 43 -1.759 0.949 6.697 1.00 0.00 C ATOM 272 CD1 TYR A 43 -2.194 1.006 8.039 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.658 -0.304 6.058 1.00 0.00 C ATOM 274 CE1 TYR A 43 -2.517 -0.175 8.736 1.00 0.00 C ATOM 275 CE2 TYR A 43 -1.985 -1.485 6.750 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.416 -1.426 8.091 1.00 0.00 C ATOM 277 OH TYR A 43 -2.739 -2.575 8.745 1.00 0.00 O ATOM 0 H TYR A 43 -2.674 3.947 7.190 1.00 0.00 H new ATOM 0 HA TYR A 43 0.027 2.960 7.235 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.394 2.574 5.482 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.834 1.909 5.040 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -2.280 1.962 8.535 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.328 -0.358 5.031 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.842 -0.123 9.765 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -1.905 -2.440 6.252 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.610 -3.340 8.146 1.00 0.00 H new ATOM 287 N SER A 44 1.153 4.682 5.809 1.00 0.00 N ATOM 288 CA SER A 44 1.951 5.590 4.971 1.00 0.00 C ATOM 289 C SER A 44 3.406 5.114 4.885 1.00 0.00 C ATOM 290 O SER A 44 3.856 4.337 5.730 1.00 0.00 O ATOM 291 CB SER A 44 1.951 7.023 5.533 1.00 0.00 C ATOM 292 OG SER A 44 0.685 7.431 6.027 1.00 0.00 O ATOM 0 H SER A 44 1.668 4.341 6.620 1.00 0.00 H new ATOM 0 HA SER A 44 1.493 5.586 3.982 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.686 7.091 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.268 7.713 4.751 1.00 0.00 H new ATOM 0 HG SER A 44 0.801 8.185 6.643 1.00 0.00 H new ATOM 298 N ASP A 45 4.158 5.613 3.897 1.00 0.00 N ATOM 299 CA ASP A 45 5.589 5.303 3.690 1.00 0.00 C ATOM 300 C ASP A 45 5.896 3.785 3.655 1.00 0.00 C ATOM 301 O ASP A 45 6.913 3.321 4.176 1.00 0.00 O ATOM 302 CB ASP A 45 6.451 6.070 4.714 1.00 0.00 C ATOM 303 CG ASP A 45 6.182 7.583 4.697 1.00 0.00 C ATOM 304 OD1 ASP A 45 5.844 8.149 5.765 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.315 8.208 3.618 1.00 0.00 O ATOM 0 H ASP A 45 3.786 6.259 3.200 1.00 0.00 H new ATOM 0 HA ASP A 45 5.858 5.652 2.693 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.254 5.681 5.713 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.505 5.890 4.504 1.00 0.00 H new ATOM 310 N ILE A 46 4.985 2.999 3.067 1.00 0.00 N ATOM 311 CA ILE A 46 5.050 1.530 2.986 1.00 0.00 C ATOM 312 C ILE A 46 6.353 1.094 2.289 1.00 0.00 C ATOM 313 O ILE A 46 6.641 1.533 1.171 1.00 0.00 O ATOM 314 CB ILE A 46 3.809 1.003 2.222 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.472 1.403 2.901 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.821 -0.526 2.031 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.246 1.196 1.999 1.00 0.00 C ATOM 0 H ILE A 46 4.152 3.380 2.618 1.00 0.00 H new ATOM 0 HA ILE A 46 5.049 1.107 3.991 1.00 0.00 H new ATOM 0 HB ILE A 46 3.873 1.481 1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.346 0.819 3.812 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.523 2.450 3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.926 -0.832 1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.705 -0.815 1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.840 -1.014 3.005 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.345 1.495 2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.350 1.801 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.171 0.144 1.722 1.00 0.00 H new ATOM 329 N HIS A 47 7.107 0.192 2.927 1.00 0.00 N ATOM 330 CA HIS A 47 8.323 -0.449 2.390 1.00 0.00 C ATOM 331 C HIS A 47 8.065 -1.920 2.018 1.00 0.00 C ATOM 332 O HIS A 47 7.007 -2.473 2.321 1.00 0.00 O ATOM 333 CB HIS A 47 9.462 -0.323 3.425 1.00 0.00 C ATOM 334 CG HIS A 47 9.934 1.085 3.716 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.656 1.467 4.834 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.795 2.189 2.917 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.947 2.779 4.720 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.429 3.239 3.562 1.00 0.00 N ATOM 0 H HIS A 47 6.882 -0.127 3.869 1.00 0.00 H new ATOM 0 HA HIS A 47 8.617 0.060 1.472 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.130 -0.775 4.360 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.313 -0.906 3.073 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.287 2.233 1.965 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.503 3.365 5.437 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.493 4.198 3.219 1.00 0.00 H new ATOM 347 N GLU A 48 9.035 -2.565 1.369 1.00 0.00 N ATOM 348 CA GLU A 48 8.972 -3.982 0.974 1.00 0.00 C ATOM 349 C GLU A 48 8.571 -4.898 2.149 1.00 0.00 C ATOM 350 O GLU A 48 9.152 -4.831 3.237 1.00 0.00 O ATOM 351 CB GLU A 48 10.334 -4.399 0.388 1.00 0.00 C ATOM 352 CG GLU A 48 10.342 -5.829 -0.171 1.00 0.00 C ATOM 353 CD GLU A 48 11.753 -6.243 -0.637 1.00 0.00 C ATOM 354 OE1 GLU A 48 11.990 -6.371 -1.863 1.00 0.00 O ATOM 355 OE2 GLU A 48 12.638 -6.470 0.225 1.00 0.00 O ATOM 0 H GLU A 48 9.907 -2.112 1.095 1.00 0.00 H new ATOM 0 HA GLU A 48 8.195 -4.096 0.218 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.608 -3.704 -0.406 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.096 -4.315 1.163 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.992 -6.522 0.594 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.646 -5.898 -1.007 1.00 0.00 H new ATOM 362 N GLY A 49 7.564 -5.747 1.924 1.00 0.00 N ATOM 363 CA GLY A 49 7.034 -6.700 2.908 1.00 0.00 C ATOM 364 C GLY A 49 5.782 -6.212 3.649 1.00 0.00 C ATOM 365 O GLY A 49 4.992 -7.036 4.114 1.00 0.00 O ATOM 0 H GLY A 49 7.080 -5.793 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.800 -7.636 2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.812 -6.920 3.639 1.00 0.00 H new ATOM 369 N GLU A 50 5.556 -4.896 3.737 1.00 0.00 N ATOM 370 CA GLU A 50 4.307 -4.328 4.266 1.00 0.00 C ATOM 371 C GLU A 50 3.174 -4.365 3.215 1.00 0.00 C ATOM 372 O GLU A 50 3.437 -4.320 2.005 1.00 0.00 O ATOM 373 CB GLU A 50 4.547 -2.887 4.752 1.00 0.00 C ATOM 374 CG GLU A 50 5.300 -2.805 6.087 1.00 0.00 C ATOM 375 CD GLU A 50 4.436 -3.294 7.267 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.644 -2.491 7.816 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.545 -4.481 7.658 1.00 0.00 O ATOM 0 H GLU A 50 6.234 -4.193 3.443 1.00 0.00 H new ATOM 0 HA GLU A 50 3.990 -4.941 5.110 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.111 -2.346 3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.586 -2.383 4.855 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.208 -3.405 6.029 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.610 -1.775 6.266 1.00 0.00 H new ATOM 384 N PRO A 51 1.899 -4.429 3.647 1.00 0.00 N ATOM 385 CA PRO A 51 0.753 -4.528 2.745 1.00 0.00 C ATOM 386 C PRO A 51 0.588 -3.260 1.900 1.00 0.00 C ATOM 387 O PRO A 51 0.583 -2.145 2.423 1.00 0.00 O ATOM 388 CB PRO A 51 -0.458 -4.763 3.648 1.00 0.00 C ATOM 389 CG PRO A 51 -0.044 -4.117 4.967 1.00 0.00 C ATOM 390 CD PRO A 51 1.446 -4.423 5.032 1.00 0.00 C ATOM 0 HA PRO A 51 0.880 -5.339 2.027 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.359 -4.304 3.241 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.669 -5.825 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.238 -3.044 4.972 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.583 -4.542 5.814 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.977 -3.671 5.616 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.629 -5.385 5.510 1.00 0.00 H new ATOM 398 N GLY A 52 0.433 -3.439 0.587 1.00 0.00 N ATOM 399 CA GLY A 52 0.226 -2.352 -0.377 1.00 0.00 C ATOM 400 C GLY A 52 1.482 -1.942 -1.157 1.00 0.00 C ATOM 401 O GLY A 52 1.366 -1.186 -2.115 1.00 0.00 O ATOM 0 H GLY A 52 0.448 -4.362 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.544 -2.655 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.156 -1.481 0.155 1.00 0.00 H new ATOM 405 N TYR A 53 2.668 -2.461 -0.812 1.00 0.00 N ATOM 406 CA TYR A 53 3.916 -2.243 -1.559 1.00 0.00 C ATOM 407 C TYR A 53 3.828 -2.650 -3.044 1.00 0.00 C ATOM 408 O TYR A 53 4.546 -2.111 -3.891 1.00 0.00 O ATOM 409 CB TYR A 53 5.016 -3.046 -0.845 1.00 0.00 C ATOM 410 CG TYR A 53 6.328 -3.175 -1.596 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.282 -2.143 -1.537 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.592 -4.340 -2.347 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.518 -2.293 -2.198 1.00 0.00 C ATOM 414 CE2 TYR A 53 7.823 -4.486 -3.015 1.00 0.00 C ATOM 415 CZ TYR A 53 8.789 -3.460 -2.944 1.00 0.00 C ATOM 416 OH TYR A 53 9.974 -3.601 -3.599 1.00 0.00 O ATOM 0 H TYR A 53 2.790 -3.055 0.008 1.00 0.00 H new ATOM 0 HA TYR A 53 4.134 -1.175 -1.570 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.215 -2.578 0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.635 -4.047 -0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.068 -1.238 -0.987 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.849 -5.121 -2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.261 -1.512 -2.133 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.028 -5.383 -3.581 1.00 0.00 H new ATOM 0 HH TYR A 53 9.992 -4.465 -4.061 1.00 0.00 H new ATOM 426 N SER A 54 2.960 -3.614 -3.364 1.00 0.00 N ATOM 427 CA SER A 54 2.884 -4.199 -4.707 1.00 0.00 C ATOM 428 C SER A 54 2.154 -3.309 -5.723 1.00 0.00 C ATOM 429 O SER A 54 1.370 -2.422 -5.371 1.00 0.00 O ATOM 430 CB SER A 54 2.226 -5.585 -4.663 1.00 0.00 C ATOM 431 OG SER A 54 2.964 -6.482 -5.474 1.00 0.00 O ATOM 0 H SER A 54 2.292 -4.010 -2.703 1.00 0.00 H new ATOM 0 HA SER A 54 3.915 -4.290 -5.049 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.190 -5.950 -3.637 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.196 -5.522 -5.015 1.00 0.00 H new ATOM 0 HG SER A 54 2.546 -7.368 -5.446 1.00 0.00 H new ATOM 437 N ALA A 55 2.352 -3.610 -7.010 1.00 0.00 N ATOM 438 CA ALA A 55 1.722 -2.910 -8.137 1.00 0.00 C ATOM 439 C ALA A 55 0.175 -2.887 -8.092 1.00 0.00 C ATOM 440 O ALA A 55 -0.449 -1.995 -8.671 1.00 0.00 O ATOM 441 CB ALA A 55 2.230 -3.549 -9.434 1.00 0.00 C ATOM 0 H ALA A 55 2.970 -4.366 -7.306 1.00 0.00 H new ATOM 0 HA ALA A 55 2.008 -1.860 -8.077 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.777 -3.047 -10.289 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.314 -3.450 -9.488 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.961 -4.605 -9.449 1.00 0.00 H new ATOM 447 N LYS A 56 -0.449 -3.831 -7.366 1.00 0.00 N ATOM 448 CA LYS A 56 -1.893 -3.865 -7.050 1.00 0.00 C ATOM 449 C LYS A 56 -2.428 -2.613 -6.336 1.00 0.00 C ATOM 450 O LYS A 56 -3.621 -2.326 -6.441 1.00 0.00 O ATOM 451 CB LYS A 56 -2.213 -5.140 -6.246 1.00 0.00 C ATOM 452 CG LYS A 56 -1.668 -5.112 -4.803 1.00 0.00 C ATOM 453 CD LYS A 56 -1.498 -6.501 -4.170 1.00 0.00 C ATOM 454 CE LYS A 56 -2.843 -7.200 -3.940 1.00 0.00 C ATOM 455 NZ LYS A 56 -2.654 -8.533 -3.307 1.00 0.00 N ATOM 0 H LYS A 56 0.055 -4.623 -6.967 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.415 -3.877 -8.007 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.294 -5.278 -6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.796 -6.002 -6.767 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.704 -4.603 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.343 -4.522 -4.183 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.875 -7.119 -4.816 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.974 -6.404 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.475 -6.579 -3.305 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.363 -7.316 -4.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.580 -8.983 -3.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.070 -9.132 -3.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.179 -8.417 -2.389 1.00 0.00 H new ATOM 469 N LEU A 57 -1.564 -1.868 -5.638 1.00 0.00 N ATOM 470 CA LEU A 57 -1.900 -0.633 -4.921 1.00 0.00 C ATOM 471 C LEU A 57 -1.153 0.570 -5.502 1.00 0.00 C ATOM 472 O LEU A 57 -1.723 1.648 -5.671 1.00 0.00 O ATOM 473 CB LEU A 57 -1.500 -0.804 -3.439 1.00 0.00 C ATOM 474 CG LEU A 57 -2.638 -0.963 -2.428 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.652 0.179 -2.539 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.321 -2.319 -2.580 1.00 0.00 C ATOM 0 H LEU A 57 -0.578 -2.117 -5.554 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.970 -0.450 -5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.853 -1.677 -3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.905 0.061 -3.146 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.200 -0.916 -1.431 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.446 0.033 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.152 1.129 -2.349 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.081 0.189 -3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.125 -2.405 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.733 -2.408 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.593 -3.113 -2.414 1.00 0.00 H new ATOM 488 N ASP A 58 0.127 0.378 -5.806 1.00 0.00 N ATOM 489 CA ASP A 58 1.039 1.440 -6.204 1.00 0.00 C ATOM 490 C ASP A 58 1.120 1.530 -7.735 1.00 0.00 C ATOM 491 O ASP A 58 1.940 0.861 -8.363 1.00 0.00 O ATOM 492 CB ASP A 58 2.386 1.158 -5.524 1.00 0.00 C ATOM 493 CG ASP A 58 3.388 2.306 -5.648 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.601 2.048 -5.771 1.00 0.00 O ATOM 495 OD2 ASP A 58 3.008 3.501 -5.563 1.00 0.00 O ATOM 0 H ASP A 58 0.567 -0.542 -5.781 1.00 0.00 H new ATOM 0 HA ASP A 58 0.690 2.421 -5.882 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.214 0.950 -4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.822 0.258 -5.959 1.00 0.00 H new ATOM 500 N ARG A 59 0.242 2.345 -8.340 1.00 0.00 N ATOM 501 CA ARG A 59 0.101 2.544 -9.803 1.00 0.00 C ATOM 502 C ARG A 59 1.413 2.818 -10.555 1.00 0.00 C ATOM 503 O ARG A 59 1.558 2.430 -11.712 1.00 0.00 O ATOM 504 CB ARG A 59 -0.932 3.659 -10.080 1.00 0.00 C ATOM 505 CG ARG A 59 -0.520 5.034 -9.515 1.00 0.00 C ATOM 506 CD ARG A 59 -1.585 6.111 -9.743 1.00 0.00 C ATOM 507 NE ARG A 59 -1.232 7.341 -9.004 1.00 0.00 N ATOM 508 CZ ARG A 59 -1.979 8.419 -8.844 1.00 0.00 C ATOM 509 NH1 ARG A 59 -3.138 8.552 -9.426 1.00 0.00 N ATOM 510 NH2 ARG A 59 -1.569 9.393 -8.084 1.00 0.00 N ATOM 0 H ARG A 59 -0.419 2.910 -7.807 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.248 1.590 -10.199 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.080 3.747 -11.156 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.891 3.370 -9.649 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.327 4.940 -8.446 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.414 5.348 -9.981 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.670 6.329 -10.808 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.558 5.746 -9.414 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.309 7.360 -8.569 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.495 7.810 -10.028 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.688 9.398 -9.280 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.668 9.325 -7.610 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -2.148 10.224 -7.963 1.00 0.00 H new ATOM 524 N ASP A 60 2.362 3.475 -9.887 1.00 0.00 N ATOM 525 CA ASP A 60 3.696 3.818 -10.404 1.00 0.00 C ATOM 526 C ASP A 60 4.765 2.719 -10.172 1.00 0.00 C ATOM 527 O ASP A 60 5.843 2.766 -10.770 1.00 0.00 O ATOM 528 CB ASP A 60 4.122 5.171 -9.790 1.00 0.00 C ATOM 529 CG ASP A 60 4.263 5.152 -8.259 1.00 0.00 C ATOM 530 OD1 ASP A 60 4.939 4.275 -7.690 1.00 0.00 O ATOM 531 OD2 ASP A 60 3.711 5.988 -7.507 1.00 0.00 O ATOM 0 H ASP A 60 2.220 3.798 -8.930 1.00 0.00 H new ATOM 0 HA ASP A 60 3.626 3.898 -11.489 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.074 5.472 -10.228 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.390 5.929 -10.067 1.00 0.00 H new ATOM 536 N HIS A 61 4.454 1.736 -9.315 1.00 0.00 N ATOM 537 CA HIS A 61 5.313 0.684 -8.746 1.00 0.00 C ATOM 538 C HIS A 61 6.790 1.079 -8.517 1.00 0.00 C ATOM 539 O HIS A 61 7.711 0.311 -8.803 1.00 0.00 O ATOM 540 CB HIS A 61 5.097 -0.636 -9.511 1.00 0.00 C ATOM 541 CG HIS A 61 5.593 -1.866 -8.779 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.252 -2.936 -9.359 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.470 -2.134 -7.440 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.536 -3.832 -8.390 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.073 -3.360 -7.213 1.00 0.00 N ATOM 0 H HIS A 61 3.499 1.648 -8.967 1.00 0.00 H new ATOM 0 HA HIS A 61 4.988 0.525 -7.718 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.033 -0.754 -9.717 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.603 -0.572 -10.474 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.993 -1.507 -6.701 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.049 -4.772 -8.533 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.154 -3.827 -6.310 1.00 0.00 H new ATOM 554 N ASP A 62 7.029 2.283 -7.990 1.00 0.00 N ATOM 555 CA ASP A 62 8.362 2.801 -7.623 1.00 0.00 C ATOM 556 C ASP A 62 8.975 2.164 -6.353 1.00 0.00 C ATOM 557 O ASP A 62 10.095 2.509 -5.967 1.00 0.00 O ATOM 558 CB ASP A 62 8.327 4.339 -7.514 1.00 0.00 C ATOM 559 CG ASP A 62 7.409 4.898 -6.417 1.00 0.00 C ATOM 560 OD1 ASP A 62 6.963 4.181 -5.493 1.00 0.00 O ATOM 561 OD2 ASP A 62 6.944 6.054 -6.505 1.00 0.00 O ATOM 0 H ASP A 62 6.281 2.949 -7.799 1.00 0.00 H new ATOM 0 HA ASP A 62 9.029 2.505 -8.433 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.341 4.697 -7.334 1.00 0.00 H new ATOM 0 HB3 ASP A 62 8.010 4.748 -8.473 1.00 0.00 H new ATOM 566 N GLY A 63 8.262 1.240 -5.700 1.00 0.00 N ATOM 567 CA GLY A 63 8.714 0.560 -4.480 1.00 0.00 C ATOM 568 C GLY A 63 8.360 1.305 -3.187 1.00 0.00 C ATOM 569 O GLY A 63 8.869 0.960 -2.118 1.00 0.00 O ATOM 0 H GLY A 63 7.338 0.938 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.273 -0.436 -4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.795 0.429 -4.528 1.00 0.00 H new ATOM 573 N VAL A 64 7.488 2.313 -3.264 1.00 0.00 N ATOM 574 CA VAL A 64 6.936 3.030 -2.109 1.00 0.00 C ATOM 575 C VAL A 64 5.451 3.229 -2.352 1.00 0.00 C ATOM 576 O VAL A 64 5.063 3.801 -3.375 1.00 0.00 O ATOM 577 CB VAL A 64 7.594 4.408 -1.890 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.210 4.960 -0.510 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.121 4.371 -1.978 1.00 0.00 C ATOM 0 H VAL A 64 7.136 2.664 -4.155 1.00 0.00 H new ATOM 0 HA VAL A 64 7.131 2.436 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 64 7.226 5.048 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.679 5.933 -0.364 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.127 5.066 -0.449 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.551 4.273 0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.519 5.372 -1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.513 3.696 -1.217 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.420 4.018 -2.965 1.00 0.00 H new ATOM 589 N ALA A 65 4.621 2.794 -1.410 1.00 0.00 N ATOM 590 CA ALA A 65 3.175 2.944 -1.504 1.00 0.00 C ATOM 591 C ALA A 65 2.636 3.865 -0.398 1.00 0.00 C ATOM 592 O ALA A 65 3.178 3.932 0.710 1.00 0.00 O ATOM 593 CB ALA A 65 2.540 1.549 -1.518 1.00 0.00 C ATOM 0 H ALA A 65 4.933 2.327 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 65 2.902 3.441 -2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.456 1.643 -1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.912 0.989 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.800 1.022 -0.600 1.00 0.00 H new ATOM 599 N CYS A 66 1.562 4.583 -0.730 1.00 0.00 N ATOM 600 CA CYS A 66 0.925 5.611 0.095 1.00 0.00 C ATOM 601 C CYS A 66 1.944 6.625 0.682 1.00 0.00 C ATOM 602 O CYS A 66 1.928 6.965 1.868 1.00 0.00 O ATOM 603 CB CYS A 66 -0.040 4.943 1.095 1.00 0.00 C ATOM 604 SG CYS A 66 -1.064 3.572 0.457 1.00 0.00 S ATOM 0 H CYS A 66 1.090 4.457 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 66 0.302 6.256 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.546 4.568 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.706 5.710 1.489 1.00 0.00 H new ATOM 609 N GLU A 67 2.882 7.075 -0.159 1.00 0.00 N ATOM 610 CA GLU A 67 3.932 8.054 0.171 1.00 0.00 C ATOM 611 C GLU A 67 3.409 9.456 0.590 1.00 0.00 C ATOM 612 O GLU A 67 2.338 9.890 0.167 1.00 0.00 O ATOM 613 CB GLU A 67 4.919 8.151 -1.015 1.00 0.00 C ATOM 614 CG GLU A 67 4.299 8.398 -2.405 1.00 0.00 C ATOM 615 CD GLU A 67 4.228 7.118 -3.270 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.384 6.221 -3.064 1.00 0.00 O ATOM 617 OE2 GLU A 67 5.013 6.937 -4.229 1.00 0.00 O ATOM 0 H GLU A 67 2.935 6.757 -1.127 1.00 0.00 H new ATOM 0 HA GLU A 67 4.439 7.683 1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.624 8.956 -0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.494 7.226 -1.057 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.295 8.803 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.885 9.153 -2.930 1.00 0.00 H new ATOM 624 N LEU A 68 4.198 10.196 1.389 1.00 0.00 N ATOM 625 CA LEU A 68 3.863 11.531 1.945 1.00 0.00 C ATOM 626 C LEU A 68 4.935 12.604 1.632 1.00 0.00 C ATOM 627 O LEU A 68 5.123 13.572 2.375 1.00 0.00 O ATOM 628 CB LEU A 68 3.601 11.395 3.462 1.00 0.00 C ATOM 629 CG LEU A 68 2.245 10.774 3.837 1.00 0.00 C ATOM 630 CD1 LEU A 68 2.221 10.565 5.350 1.00 0.00 C ATOM 631 CD2 LEU A 68 1.062 11.681 3.480 1.00 0.00 C ATOM 0 H LEU A 68 5.121 9.874 1.679 1.00 0.00 H new ATOM 0 HA LEU A 68 2.957 11.888 1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 68 4.394 10.788 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.669 12.383 3.917 1.00 0.00 H new ATOM 0 HG LEU A 68 2.143 9.843 3.280 1.00 0.00 H new ATOM 0 HD11 LEU A 68 1.267 10.125 5.641 1.00 0.00 H new ATOM 0 HD12 LEU A 68 3.032 9.897 5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.346 11.524 5.852 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.130 11.193 3.766 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.155 12.627 4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.058 11.868 2.406 1.00 0.00 H new ATOM 643 N LYS A 69 5.646 12.427 0.515 1.00 0.00 N ATOM 644 CA LYS A 69 6.807 13.236 0.074 1.00 0.00 C ATOM 645 C LYS A 69 6.714 13.706 -1.393 1.00 0.00 C ATOM 646 O LYS A 69 7.737 13.922 -2.047 1.00 0.00 O ATOM 647 CB LYS A 69 8.123 12.503 0.444 1.00 0.00 C ATOM 648 CG LYS A 69 8.188 10.984 0.170 1.00 0.00 C ATOM 649 CD LYS A 69 7.941 10.533 -1.281 1.00 0.00 C ATOM 650 CE LYS A 69 9.002 11.011 -2.282 1.00 0.00 C ATOM 651 NZ LYS A 69 10.309 10.320 -2.109 1.00 0.00 N ATOM 0 H LYS A 69 5.424 11.682 -0.145 1.00 0.00 H new ATOM 0 HA LYS A 69 6.801 14.179 0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.939 12.979 -0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 69 8.311 12.663 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.171 10.625 0.476 1.00 0.00 H new ATOM 0 HG3 LYS A 69 7.455 10.491 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 69 7.898 9.444 -1.308 1.00 0.00 H new ATOM 0 HD3 LYS A 69 6.966 10.899 -1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 69 8.639 10.845 -3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 69 9.146 12.085 -2.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.988 10.681 -2.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.672 10.499 -1.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 10.181 9.297 -2.245 1.00 0.00 H new ATOM 665 N ASN A 70 5.483 13.872 -1.895 1.00 0.00 N ATOM 666 CA ASN A 70 5.129 14.162 -3.300 1.00 0.00 C ATOM 667 C ASN A 70 5.853 13.242 -4.315 1.00 0.00 C ATOM 668 O ASN A 70 6.529 13.734 -5.248 1.00 0.00 O ATOM 669 CB ASN A 70 5.294 15.683 -3.554 1.00 0.00 C ATOM 670 CG ASN A 70 4.694 16.151 -4.878 1.00 0.00 C ATOM 671 OD1 ASN A 70 3.551 15.857 -5.211 1.00 0.00 O ATOM 672 ND2 ASN A 70 5.421 16.917 -5.661 1.00 0.00 N ATOM 673 OXT ASN A 70 5.711 12.005 -4.175 1.00 0.00 O ATOM 0 H ASN A 70 4.657 13.805 -1.301 1.00 0.00 H new ATOM 0 HA ASN A 70 4.081 13.916 -3.470 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.824 16.232 -2.738 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.355 15.933 -3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.034 17.263 -6.539 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.373 17.166 -5.391 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.746 5.013 -5.425 1.00 0.00 CA