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= -0.0725 K(o=-0.072,f=-1.7!) USER MOD Single : A 31 HIS : no HE2:sc= 0.214 K(o=0.21,f=-1.1) 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= 0.785 K(o=0.79,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0096 X(o=-0.0096,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= -0.049 X(o=-0.049,f=-0.13) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= -0.0153 X(o=-0.015,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -3.914 -27.528 1.993 1.00 0.00 N ATOM 2 CA GLY A 24 -4.761 -26.675 1.132 1.00 0.00 C ATOM 3 C GLY A 24 -3.991 -25.452 0.651 1.00 0.00 C ATOM 4 O GLY A 24 -2.846 -25.573 0.211 1.00 0.00 O ATOM 0 HA2 GLY A 24 -5.110 -27.250 0.274 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.646 -26.358 1.685 1.00 0.00 H new ATOM 10 N ALA A 25 -4.601 -24.267 0.749 1.00 0.00 N ATOM 11 CA ALA A 25 -3.987 -22.969 0.451 1.00 0.00 C ATOM 12 C ALA A 25 -4.540 -21.869 1.381 1.00 0.00 C ATOM 13 O ALA A 25 -5.705 -21.921 1.794 1.00 0.00 O ATOM 14 CB ALA A 25 -4.246 -22.628 -1.025 1.00 0.00 C ATOM 0 H ALA A 25 -5.572 -24.182 1.049 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.913 -23.025 0.626 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.794 -21.664 -1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.808 -23.399 -1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.320 -22.579 -1.204 1.00 0.00 H new ATOM 20 N SER A 26 -3.712 -20.863 1.683 1.00 0.00 N ATOM 21 CA SER A 26 -3.996 -19.802 2.667 1.00 0.00 C ATOM 22 C SER A 26 -3.417 -18.464 2.193 1.00 0.00 C ATOM 23 O SER A 26 -2.204 -18.249 2.233 1.00 0.00 O ATOM 24 CB SER A 26 -3.415 -20.167 4.045 1.00 0.00 C ATOM 25 OG SER A 26 -3.909 -21.416 4.513 1.00 0.00 O ATOM 0 H SER A 26 -2.799 -20.758 1.240 1.00 0.00 H new ATOM 0 HA SER A 26 -5.078 -19.706 2.760 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.328 -20.207 3.982 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.664 -19.386 4.763 1.00 0.00 H new ATOM 0 HG SER A 26 -3.517 -21.615 5.389 1.00 0.00 H new ATOM 31 N GLU A 27 -4.282 -17.561 1.724 1.00 0.00 N ATOM 32 CA GLU A 27 -3.926 -16.272 1.098 1.00 0.00 C ATOM 33 C GLU A 27 -4.783 -15.118 1.653 1.00 0.00 C ATOM 34 O GLU A 27 -5.319 -14.278 0.929 1.00 0.00 O ATOM 35 CB GLU A 27 -3.967 -16.388 -0.440 1.00 0.00 C ATOM 36 CG GLU A 27 -2.678 -17.023 -0.976 1.00 0.00 C ATOM 37 CD GLU A 27 -2.676 -17.125 -2.516 1.00 0.00 C ATOM 38 OE1 GLU A 27 -2.785 -16.081 -3.206 1.00 0.00 O ATOM 39 OE2 GLU A 27 -2.540 -18.253 -3.053 1.00 0.00 O ATOM 0 H GLU A 27 -5.290 -17.708 1.769 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.898 -16.023 1.363 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.825 -16.989 -0.741 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.100 -15.400 -0.880 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.822 -16.432 -0.651 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.560 -18.018 -0.547 1.00 0.00 H new ATOM 46 N GLU A 28 -4.902 -15.064 2.981 1.00 0.00 N ATOM 47 CA GLU A 28 -5.615 -14.016 3.733 1.00 0.00 C ATOM 48 C GLU A 28 -4.801 -12.704 3.857 1.00 0.00 C ATOM 49 O GLU A 28 -4.879 -11.997 4.868 1.00 0.00 O ATOM 50 CB GLU A 28 -6.043 -14.575 5.105 1.00 0.00 C ATOM 51 CG GLU A 28 -6.902 -15.848 5.014 1.00 0.00 C ATOM 52 CD GLU A 28 -8.147 -15.663 4.121 1.00 0.00 C ATOM 53 OE1 GLU A 28 -8.278 -16.377 3.097 1.00 0.00 O ATOM 54 OE2 GLU A 28 -9.011 -14.808 4.440 1.00 0.00 O ATOM 0 H GLU A 28 -4.491 -15.772 3.589 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.508 -13.740 3.172 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.151 -14.790 5.694 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.602 -13.808 5.642 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.295 -16.664 4.620 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.218 -16.141 6.015 1.00 0.00 H new ATOM 61 N ASN A 29 -3.978 -12.387 2.849 1.00 0.00 N ATOM 62 CA ASN A 29 -3.205 -11.146 2.776 1.00 0.00 C ATOM 63 C ASN A 29 -4.085 -9.875 2.817 1.00 0.00 C ATOM 64 O ASN A 29 -5.278 -9.873 2.476 1.00 0.00 O ATOM 65 CB ASN A 29 -2.250 -11.192 1.561 1.00 0.00 C ATOM 66 CG ASN A 29 -2.924 -11.233 0.192 1.00 0.00 C ATOM 67 OD1 ASN A 29 -3.849 -10.498 -0.116 1.00 0.00 O ATOM 68 ND2 ASN A 29 -2.456 -12.081 -0.697 1.00 0.00 N ATOM 0 H ASN A 29 -3.830 -13.000 2.047 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.596 -11.075 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.600 -10.318 1.600 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.611 -12.069 1.657 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.865 -12.119 -1.630 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.684 -12.701 -0.453 1.00 0.00 H new ATOM 75 N ILE A 30 -3.469 -8.770 3.240 1.00 0.00 N ATOM 76 CA ILE A 30 -4.113 -7.451 3.289 1.00 0.00 C ATOM 77 C ILE A 30 -4.365 -6.947 1.862 1.00 0.00 C ATOM 78 O ILE A 30 -3.484 -6.979 0.998 1.00 0.00 O ATOM 79 CB ILE A 30 -3.271 -6.466 4.131 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.316 -6.897 5.618 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.783 -5.020 3.982 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.313 -6.181 6.532 1.00 0.00 C ATOM 0 H ILE A 30 -2.501 -8.762 3.561 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.081 -7.531 3.784 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.243 -6.492 3.770 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.322 -6.723 6.001 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.135 -7.970 5.675 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.169 -4.353 4.587 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.724 -4.719 2.936 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.819 -4.964 4.318 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.422 -6.551 7.552 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.299 -6.375 6.182 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.505 -5.108 6.513 1.00 0.00 H new ATOM 94 N HIS A 31 -5.584 -6.451 1.646 1.00 0.00 N ATOM 95 CA HIS A 31 -6.097 -5.955 0.370 1.00 0.00 C ATOM 96 C HIS A 31 -6.839 -4.630 0.604 1.00 0.00 C ATOM 97 O HIS A 31 -7.921 -4.604 1.193 1.00 0.00 O ATOM 98 CB HIS A 31 -6.961 -7.048 -0.297 1.00 0.00 C ATOM 99 CG HIS A 31 -8.066 -7.614 0.571 1.00 0.00 C ATOM 100 ND1 HIS A 31 -7.941 -8.635 1.501 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.364 -7.178 0.602 1.00 0.00 C ATOM 102 CE1 HIS A 31 -9.142 -8.802 2.096 1.00 0.00 C ATOM 103 NE2 HIS A 31 -10.021 -7.925 1.563 1.00 0.00 N ATOM 0 H HIS A 31 -6.274 -6.381 2.394 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.286 -5.739 -0.326 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.407 -6.635 -1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.310 -7.865 -0.607 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.093 -9.166 1.700 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.794 -6.398 -0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.364 -9.520 2.872 1.00 0.00 H new ATOM 112 N PHE A 32 -6.239 -3.521 0.170 1.00 0.00 N ATOM 113 CA PHE A 32 -6.833 -2.182 0.248 1.00 0.00 C ATOM 114 C PHE A 32 -7.352 -1.753 -1.132 1.00 0.00 C ATOM 115 O PHE A 32 -6.682 -1.948 -2.148 1.00 0.00 O ATOM 116 CB PHE A 32 -5.798 -1.173 0.770 1.00 0.00 C ATOM 117 CG PHE A 32 -5.365 -1.352 2.212 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.310 -1.242 3.252 1.00 0.00 C ATOM 119 CD2 PHE A 32 -4.010 -1.582 2.522 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.904 -1.375 4.591 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.605 -1.708 3.862 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.554 -1.608 4.896 1.00 0.00 C ATOM 0 H PHE A 32 -5.311 -3.526 -0.253 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.673 -2.208 0.942 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.913 -1.229 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.208 -0.170 0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.348 -1.055 3.020 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.281 -1.662 1.729 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.631 -1.298 5.386 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.565 -1.882 4.098 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.243 -1.711 5.925 1.00 0.00 H new ATOM 132 N SER A 33 -8.544 -1.154 -1.162 1.00 0.00 N ATOM 133 CA SER A 33 -9.184 -0.668 -2.397 1.00 0.00 C ATOM 134 C SER A 33 -8.399 0.480 -3.060 1.00 0.00 C ATOM 135 O SER A 33 -8.334 0.571 -4.289 1.00 0.00 O ATOM 136 CB SER A 33 -10.617 -0.232 -2.062 1.00 0.00 C ATOM 137 OG SER A 33 -11.360 0.044 -3.237 1.00 0.00 O ATOM 0 H SER A 33 -9.102 -0.989 -0.324 1.00 0.00 H new ATOM 0 HA SER A 33 -9.196 -1.480 -3.124 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.114 -1.016 -1.491 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.591 0.655 -1.429 1.00 0.00 H new ATOM 0 HG SER A 33 -12.269 0.318 -2.993 1.00 0.00 H new ATOM 143 N SER A 34 -7.760 1.334 -2.249 1.00 0.00 N ATOM 144 CA SER A 34 -6.897 2.451 -2.669 1.00 0.00 C ATOM 145 C SER A 34 -6.049 2.960 -1.491 1.00 0.00 C ATOM 146 O SER A 34 -6.448 2.822 -0.331 1.00 0.00 O ATOM 147 CB SER A 34 -7.786 3.599 -3.176 1.00 0.00 C ATOM 148 OG SER A 34 -7.013 4.716 -3.585 1.00 0.00 O ATOM 0 H SER A 34 -7.833 1.263 -1.234 1.00 0.00 H new ATOM 0 HA SER A 34 -6.228 2.103 -3.456 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.392 3.249 -4.012 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.475 3.902 -2.388 1.00 0.00 H new ATOM 0 HG SER A 34 -7.608 5.427 -3.903 1.00 0.00 H new ATOM 154 N CYS A 35 -4.923 3.628 -1.770 1.00 0.00 N ATOM 155 CA CYS A 35 -4.160 4.395 -0.772 1.00 0.00 C ATOM 156 C CYS A 35 -4.990 5.433 0.011 1.00 0.00 C ATOM 157 O CYS A 35 -4.634 5.743 1.149 1.00 0.00 O ATOM 158 CB CYS A 35 -2.957 5.088 -1.429 1.00 0.00 C ATOM 159 SG CYS A 35 -1.453 4.085 -1.506 1.00 0.00 S ATOM 0 H CYS A 35 -4.510 3.653 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.826 3.658 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.233 5.382 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.738 6.004 -0.880 1.00 0.00 H new ATOM 164 N LYS A 36 -6.108 5.942 -0.537 1.00 0.00 N ATOM 165 CA LYS A 36 -7.028 6.827 0.207 1.00 0.00 C ATOM 166 C LYS A 36 -7.571 6.176 1.488 1.00 0.00 C ATOM 167 O LYS A 36 -7.651 6.830 2.526 1.00 0.00 O ATOM 168 CB LYS A 36 -8.192 7.294 -0.684 1.00 0.00 C ATOM 169 CG LYS A 36 -7.753 8.172 -1.867 1.00 0.00 C ATOM 170 CD LYS A 36 -8.983 8.830 -2.516 1.00 0.00 C ATOM 171 CE LYS A 36 -8.677 9.576 -3.823 1.00 0.00 C ATOM 172 NZ LYS A 36 -7.759 10.732 -3.628 1.00 0.00 N ATOM 0 H LYS A 36 -6.399 5.756 -1.497 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.440 7.694 0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.717 6.419 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.903 7.851 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.058 8.939 -1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.223 7.567 -2.603 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.730 8.062 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.425 9.529 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.233 8.882 -4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.610 9.929 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.588 11.197 -4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.191 11.411 -2.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.856 10.396 -3.236 1.00 0.00 H new ATOM 186 N GLU A 37 -7.894 4.882 1.433 1.00 0.00 N ATOM 187 CA GLU A 37 -8.332 4.096 2.598 1.00 0.00 C ATOM 188 C GLU A 37 -7.164 3.809 3.560 1.00 0.00 C ATOM 189 O GLU A 37 -7.324 3.851 4.782 1.00 0.00 O ATOM 190 CB GLU A 37 -8.954 2.778 2.095 1.00 0.00 C ATOM 191 CG GLU A 37 -9.762 2.017 3.155 1.00 0.00 C ATOM 192 CD GLU A 37 -11.126 2.682 3.430 1.00 0.00 C ATOM 193 OE1 GLU A 37 -12.138 2.281 2.804 1.00 0.00 O ATOM 194 OE2 GLU A 37 -11.200 3.605 4.276 1.00 0.00 O ATOM 0 H GLU A 37 -7.860 4.340 0.570 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.071 4.671 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.603 2.996 1.247 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.158 2.131 1.728 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.919 0.991 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.189 1.968 4.081 1.00 0.00 H new ATOM 201 N ALA A 38 -5.968 3.565 3.015 1.00 0.00 N ATOM 202 CA ALA A 38 -4.754 3.319 3.791 1.00 0.00 C ATOM 203 C ALA A 38 -4.364 4.544 4.649 1.00 0.00 C ATOM 204 O ALA A 38 -4.187 4.419 5.863 1.00 0.00 O ATOM 205 CB ALA A 38 -3.646 2.895 2.817 1.00 0.00 C ATOM 0 H ALA A 38 -5.817 3.533 2.007 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.923 2.515 4.508 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.727 2.705 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.949 1.988 2.294 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.474 3.691 2.092 1.00 0.00 H new ATOM 211 N TRP A 39 -4.329 5.747 4.062 1.00 0.00 N ATOM 212 CA TRP A 39 -4.076 7.000 4.792 1.00 0.00 C ATOM 213 C TRP A 39 -5.101 7.276 5.904 1.00 0.00 C ATOM 214 O TRP A 39 -4.724 7.785 6.961 1.00 0.00 O ATOM 215 CB TRP A 39 -4.016 8.182 3.812 1.00 0.00 C ATOM 216 CG TRP A 39 -2.757 8.326 3.008 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.495 8.229 3.490 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.612 8.650 1.591 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.587 8.461 2.475 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.221 8.745 1.287 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.513 8.890 0.531 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.748 9.056 0.006 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.051 9.188 -0.767 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.672 9.274 -1.031 1.00 0.00 C ATOM 0 H TRP A 39 -4.476 5.881 3.062 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.112 6.882 5.287 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.854 8.094 3.120 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.166 9.101 4.378 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.237 8.004 4.514 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.426 8.426 2.591 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.576 8.844 0.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.313 9.127 -0.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.761 9.351 -1.564 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.324 9.507 -2.027 1.00 0.00 H new ATOM 235 N ALA A 40 -6.368 6.883 5.727 1.00 0.00 N ATOM 236 CA ALA A 40 -7.404 6.980 6.765 1.00 0.00 C ATOM 237 C ALA A 40 -7.110 6.112 8.014 1.00 0.00 C ATOM 238 O ALA A 40 -7.597 6.408 9.109 1.00 0.00 O ATOM 239 CB ALA A 40 -8.772 6.636 6.153 1.00 0.00 C ATOM 0 H ALA A 40 -6.707 6.485 4.851 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.410 8.009 7.126 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.542 6.707 6.921 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.997 7.335 5.348 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.748 5.621 5.756 1.00 0.00 H new ATOM 245 N ASN A 41 -6.284 5.069 7.862 1.00 0.00 N ATOM 246 CA ASN A 41 -5.791 4.190 8.929 1.00 0.00 C ATOM 247 C ASN A 41 -4.353 4.549 9.384 1.00 0.00 C ATOM 248 O ASN A 41 -3.774 3.853 10.222 1.00 0.00 O ATOM 249 CB ASN A 41 -5.884 2.734 8.430 1.00 0.00 C ATOM 250 CG ASN A 41 -7.321 2.249 8.324 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.887 1.717 9.270 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.967 2.411 7.192 1.00 0.00 N ATOM 0 H ASN A 41 -5.924 4.802 6.946 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.412 4.323 9.815 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.404 2.656 7.455 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.333 2.084 9.110 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.933 2.094 7.106 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.503 2.853 6.399 1.00 0.00 H new ATOM 259 N GLY A 42 -3.763 5.620 8.836 1.00 0.00 N ATOM 260 CA GLY A 42 -2.398 6.075 9.133 1.00 0.00 C ATOM 261 C GLY A 42 -1.293 5.368 8.332 1.00 0.00 C ATOM 262 O GLY A 42 -0.110 5.603 8.591 1.00 0.00 O ATOM 0 H GLY A 42 -4.237 6.211 8.153 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.338 7.146 8.941 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.205 5.931 10.196 1.00 0.00 H new ATOM 266 N TYR A 43 -1.645 4.501 7.374 1.00 0.00 N ATOM 267 CA TYR A 43 -0.683 3.753 6.557 1.00 0.00 C ATOM 268 C TYR A 43 -0.062 4.686 5.508 1.00 0.00 C ATOM 269 O TYR A 43 -0.701 5.070 4.525 1.00 0.00 O ATOM 270 CB TYR A 43 -1.344 2.533 5.893 1.00 0.00 C ATOM 271 CG TYR A 43 -1.584 1.298 6.754 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.486 0.027 6.151 1.00 0.00 C ATOM 273 CD2 TYR A 43 -1.940 1.390 8.118 1.00 0.00 C ATOM 274 CE1 TYR A 43 -1.739 -1.137 6.902 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.180 0.226 8.874 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.080 -1.043 8.266 1.00 0.00 C ATOM 277 OH TYR A 43 -2.318 -2.178 8.981 1.00 0.00 O ATOM 0 H TYR A 43 -2.617 4.297 7.142 1.00 0.00 H new ATOM 0 HA TYR A 43 0.108 3.376 7.205 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.305 2.851 5.489 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.725 2.236 5.047 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.216 -0.054 5.109 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.029 2.360 8.585 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.671 -2.106 6.430 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.441 0.305 9.919 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.539 -1.942 9.906 1.00 0.00 H new ATOM 287 N SER A 44 1.196 5.057 5.739 1.00 0.00 N ATOM 288 CA SER A 44 2.001 5.944 4.892 1.00 0.00 C ATOM 289 C SER A 44 3.473 5.515 4.881 1.00 0.00 C ATOM 290 O SER A 44 3.922 4.778 5.762 1.00 0.00 O ATOM 291 CB SER A 44 1.880 7.398 5.370 1.00 0.00 C ATOM 292 OG SER A 44 2.128 7.533 6.763 1.00 0.00 O ATOM 0 H SER A 44 1.708 4.734 6.560 1.00 0.00 H new ATOM 0 HA SER A 44 1.617 5.872 3.874 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.584 8.019 4.817 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.881 7.770 5.144 1.00 0.00 H new ATOM 0 HG SER A 44 2.042 8.474 7.021 1.00 0.00 H new ATOM 298 N ASP A 45 4.225 5.980 3.877 1.00 0.00 N ATOM 299 CA ASP A 45 5.648 5.650 3.663 1.00 0.00 C ATOM 300 C ASP A 45 5.946 4.130 3.703 1.00 0.00 C ATOM 301 O ASP A 45 6.957 3.685 4.254 1.00 0.00 O ATOM 302 CB ASP A 45 6.533 6.470 4.622 1.00 0.00 C ATOM 303 CG ASP A 45 6.325 7.992 4.481 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.276 8.504 3.332 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.234 8.680 5.529 1.00 0.00 O ATOM 0 H ASP A 45 3.855 6.614 3.169 1.00 0.00 H new ATOM 0 HA ASP A 45 5.902 5.940 2.643 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.319 6.173 5.649 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.580 6.233 4.434 1.00 0.00 H new ATOM 310 N ILE A 46 5.037 3.314 3.145 1.00 0.00 N ATOM 311 CA ILE A 46 5.127 1.843 3.115 1.00 0.00 C ATOM 312 C ILE A 46 6.422 1.409 2.401 1.00 0.00 C ATOM 313 O ILE A 46 6.660 1.773 1.245 1.00 0.00 O ATOM 314 CB ILE A 46 3.886 1.250 2.407 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.547 1.632 3.086 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.949 -0.289 2.277 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.326 1.332 2.202 1.00 0.00 C ATOM 0 H ILE A 46 4.196 3.668 2.690 1.00 0.00 H new ATOM 0 HA ILE A 46 5.153 1.465 4.137 1.00 0.00 H new ATOM 0 HB ILE A 46 3.912 1.698 1.413 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.453 1.087 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.560 2.694 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.052 -0.649 1.773 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.828 -0.569 1.697 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.011 -0.736 3.269 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.416 1.620 2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.402 1.897 1.273 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.293 0.266 1.977 1.00 0.00 H new ATOM 329 N HIS A 47 7.227 0.585 3.082 1.00 0.00 N ATOM 330 CA HIS A 47 8.461 -0.038 2.572 1.00 0.00 C ATOM 331 C HIS A 47 8.260 -1.531 2.252 1.00 0.00 C ATOM 332 O HIS A 47 7.219 -2.112 2.558 1.00 0.00 O ATOM 333 CB HIS A 47 9.583 0.165 3.612 1.00 0.00 C ATOM 334 CG HIS A 47 9.996 1.603 3.848 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.559 2.096 5.011 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.959 2.629 2.940 1.00 0.00 C ATOM 337 CE1 HIS A 47 10.859 3.396 4.818 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.498 3.743 3.565 1.00 0.00 N ATOM 0 H HIS A 47 7.030 0.320 4.047 1.00 0.00 H new ATOM 0 HA HIS A 47 8.739 0.442 1.634 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.258 -0.262 4.561 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.459 -0.399 3.292 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.582 2.579 1.929 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.313 4.052 5.546 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.604 4.668 3.148 1.00 0.00 H new ATOM 347 N GLU A 48 9.261 -2.164 1.640 1.00 0.00 N ATOM 348 CA GLU A 48 9.238 -3.593 1.292 1.00 0.00 C ATOM 349 C GLU A 48 8.894 -4.486 2.502 1.00 0.00 C ATOM 350 O GLU A 48 9.484 -4.358 3.579 1.00 0.00 O ATOM 351 CB GLU A 48 10.593 -3.980 0.673 1.00 0.00 C ATOM 352 CG GLU A 48 10.620 -5.430 0.166 1.00 0.00 C ATOM 353 CD GLU A 48 11.930 -5.765 -0.577 1.00 0.00 C ATOM 354 OE1 GLU A 48 11.870 -6.359 -1.683 1.00 0.00 O ATOM 355 OE2 GLU A 48 13.035 -5.478 -0.053 1.00 0.00 O ATOM 0 H GLU A 48 10.125 -1.696 1.366 1.00 0.00 H new ATOM 0 HA GLU A 48 8.445 -3.759 0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.816 -3.306 -0.154 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.379 -3.844 1.416 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.499 -6.110 1.009 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.774 -5.595 -0.501 1.00 0.00 H new ATOM 362 N GLY A 49 7.920 -5.384 2.319 1.00 0.00 N ATOM 363 CA GLY A 49 7.422 -6.308 3.346 1.00 0.00 C ATOM 364 C GLY A 49 6.140 -5.837 4.050 1.00 0.00 C ATOM 365 O GLY A 49 5.388 -6.669 4.562 1.00 0.00 O ATOM 0 H GLY A 49 7.441 -5.492 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.235 -7.278 2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.201 -6.455 4.094 1.00 0.00 H new ATOM 369 N GLU A 50 5.852 -4.530 4.059 1.00 0.00 N ATOM 370 CA GLU A 50 4.589 -3.983 4.581 1.00 0.00 C ATOM 371 C GLU A 50 3.443 -4.084 3.551 1.00 0.00 C ATOM 372 O GLU A 50 3.686 -4.091 2.336 1.00 0.00 O ATOM 373 CB GLU A 50 4.785 -2.520 5.025 1.00 0.00 C ATOM 374 CG GLU A 50 5.488 -2.382 6.381 1.00 0.00 C ATOM 375 CD GLU A 50 4.595 -2.856 7.548 1.00 0.00 C ATOM 376 OE1 GLU A 50 3.781 -2.051 8.058 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.706 -4.035 7.966 1.00 0.00 O ATOM 0 H GLU A 50 6.489 -3.817 3.704 1.00 0.00 H new ATOM 0 HA GLU A 50 4.303 -4.585 5.444 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.366 -1.993 4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.812 -2.031 5.077 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.410 -2.963 6.372 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.769 -1.341 6.539 1.00 0.00 H new ATOM 384 N PRO A 51 2.178 -4.142 4.009 1.00 0.00 N ATOM 385 CA PRO A 51 1.016 -4.292 3.138 1.00 0.00 C ATOM 386 C PRO A 51 0.819 -3.069 2.238 1.00 0.00 C ATOM 387 O PRO A 51 0.773 -1.931 2.706 1.00 0.00 O ATOM 388 CB PRO A 51 -0.173 -4.490 4.076 1.00 0.00 C ATOM 389 CG PRO A 51 0.261 -3.774 5.350 1.00 0.00 C ATOM 390 CD PRO A 51 1.749 -4.087 5.402 1.00 0.00 C ATOM 0 HA PRO A 51 1.137 -5.135 2.458 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.086 -4.060 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.371 -5.547 4.256 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.072 -2.702 5.299 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.265 -4.149 6.228 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.294 -3.319 5.952 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.935 -5.034 5.909 1.00 0.00 H new ATOM 398 N GLY A 52 0.684 -3.320 0.936 1.00 0.00 N ATOM 399 CA GLY A 52 0.446 -2.292 -0.079 1.00 0.00 C ATOM 400 C GLY A 52 1.687 -1.890 -0.880 1.00 0.00 C ATOM 401 O GLY A 52 1.552 -1.202 -1.884 1.00 0.00 O ATOM 0 H GLY A 52 0.738 -4.262 0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.316 -2.652 -0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.041 -1.405 0.408 1.00 0.00 H new ATOM 405 N TYR A 53 2.887 -2.354 -0.508 1.00 0.00 N ATOM 406 CA TYR A 53 4.123 -2.148 -1.279 1.00 0.00 C ATOM 407 C TYR A 53 4.029 -2.652 -2.736 1.00 0.00 C ATOM 408 O TYR A 53 4.705 -2.144 -3.637 1.00 0.00 O ATOM 409 CB TYR A 53 5.243 -2.881 -0.526 1.00 0.00 C ATOM 410 CG TYR A 53 6.548 -3.013 -1.284 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.454 -1.939 -1.308 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.848 -4.212 -1.963 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.691 -2.086 -1.967 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.076 -4.352 -2.637 1.00 0.00 C ATOM 415 CZ TYR A 53 9.006 -3.290 -2.635 1.00 0.00 C ATOM 416 OH TYR A 53 10.201 -3.414 -3.274 1.00 0.00 O ATOM 0 H TYR A 53 3.030 -2.890 0.348 1.00 0.00 H new ATOM 0 HA TYR A 53 4.318 -1.079 -1.360 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.436 -2.355 0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.891 -3.879 -0.264 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.204 -1.006 -0.824 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.135 -5.023 -1.966 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.402 -1.273 -1.961 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.306 -5.271 -3.155 1.00 0.00 H new ATOM 0 HH TYR A 53 10.263 -4.303 -3.682 1.00 0.00 H new ATOM 426 N SER A 54 3.190 -3.667 -2.963 1.00 0.00 N ATOM 427 CA SER A 54 3.032 -4.340 -4.254 1.00 0.00 C ATOM 428 C SER A 54 2.341 -3.469 -5.313 1.00 0.00 C ATOM 429 O SER A 54 1.590 -2.537 -5.008 1.00 0.00 O ATOM 430 CB SER A 54 2.237 -5.632 -4.057 1.00 0.00 C ATOM 431 OG SER A 54 2.455 -6.502 -5.153 1.00 0.00 O ATOM 0 H SER A 54 2.587 -4.052 -2.236 1.00 0.00 H new ATOM 0 HA SER A 54 4.034 -4.552 -4.627 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.540 -6.118 -3.129 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.175 -5.406 -3.966 1.00 0.00 H new ATOM 0 HG SER A 54 1.945 -7.328 -5.021 1.00 0.00 H new ATOM 437 N ALA A 55 2.524 -3.839 -6.582 1.00 0.00 N ATOM 438 CA ALA A 55 1.846 -3.226 -7.730 1.00 0.00 C ATOM 439 C ALA A 55 0.299 -3.275 -7.649 1.00 0.00 C ATOM 440 O ALA A 55 -0.373 -2.480 -8.311 1.00 0.00 O ATOM 441 CB ALA A 55 2.361 -3.897 -9.009 1.00 0.00 C ATOM 0 H ALA A 55 3.161 -4.590 -6.848 1.00 0.00 H new ATOM 0 HA ALA A 55 2.086 -2.163 -7.731 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.869 -3.455 -9.875 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.438 -3.749 -9.089 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.143 -4.964 -8.973 1.00 0.00 H new ATOM 447 N LYS A 56 -0.279 -4.165 -6.818 1.00 0.00 N ATOM 448 CA LYS A 56 -1.728 -4.213 -6.525 1.00 0.00 C ATOM 449 C LYS A 56 -2.290 -2.919 -5.911 1.00 0.00 C ATOM 450 O LYS A 56 -3.486 -2.656 -6.046 1.00 0.00 O ATOM 451 CB LYS A 56 -2.084 -5.444 -5.663 1.00 0.00 C ATOM 452 CG LYS A 56 -1.882 -5.275 -4.146 1.00 0.00 C ATOM 453 CD LYS A 56 -2.180 -6.558 -3.348 1.00 0.00 C ATOM 454 CE LYS A 56 -1.023 -7.570 -3.347 1.00 0.00 C ATOM 455 NZ LYS A 56 -0.246 -7.527 -2.076 1.00 0.00 N ATOM 0 H LYS A 56 0.254 -4.881 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.218 -4.311 -7.494 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.127 -5.704 -5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.481 -6.288 -6.000 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.854 -4.966 -3.955 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.527 -4.473 -3.787 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.415 -6.288 -2.318 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.068 -7.035 -3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.419 -8.574 -3.496 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.358 -7.362 -4.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 0.525 -8.224 -2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.154 -6.576 -1.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.874 -7.751 -1.278 1.00 0.00 H new ATOM 469 N LEU A 57 -1.440 -2.121 -5.255 1.00 0.00 N ATOM 470 CA LEU A 57 -1.801 -0.861 -4.595 1.00 0.00 C ATOM 471 C LEU A 57 -1.160 0.343 -5.289 1.00 0.00 C ATOM 472 O LEU A 57 -1.820 1.355 -5.526 1.00 0.00 O ATOM 473 CB LEU A 57 -1.312 -0.915 -3.131 1.00 0.00 C ATOM 474 CG LEU A 57 -2.378 -1.053 -2.040 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.486 -0.011 -2.197 1.00 0.00 C ATOM 476 CD2 LEU A 57 -2.971 -2.459 -2.027 1.00 0.00 C ATOM 0 H LEU A 57 -0.448 -2.342 -5.166 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.883 -0.743 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.622 -1.753 -3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.741 -0.008 -2.932 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.884 -0.876 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.223 -0.141 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.057 0.989 -2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.969 -0.137 -3.166 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.725 -2.529 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.431 -2.669 -2.993 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.181 -3.185 -1.836 1.00 0.00 H new ATOM 488 N ASP A 58 0.127 0.231 -5.617 1.00 0.00 N ATOM 489 CA ASP A 58 0.926 1.319 -6.170 1.00 0.00 C ATOM 490 C ASP A 58 0.968 1.221 -7.703 1.00 0.00 C ATOM 491 O ASP A 58 1.793 0.501 -8.268 1.00 0.00 O ATOM 492 CB ASP A 58 2.312 1.292 -5.513 1.00 0.00 C ATOM 493 CG ASP A 58 3.094 2.568 -5.813 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.092 2.525 -6.559 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.768 3.655 -5.274 1.00 0.00 O ATOM 0 H ASP A 58 0.652 -0.636 -5.503 1.00 0.00 H new ATOM 0 HA ASP A 58 0.478 2.287 -5.947 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.203 1.175 -4.435 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.870 0.428 -5.873 1.00 0.00 H new ATOM 500 N ARG A 59 0.049 1.928 -8.378 1.00 0.00 N ATOM 501 CA ARG A 59 -0.098 1.954 -9.853 1.00 0.00 C ATOM 502 C ARG A 59 1.202 2.260 -10.612 1.00 0.00 C ATOM 503 O ARG A 59 1.429 1.736 -11.702 1.00 0.00 O ATOM 504 CB ARG A 59 -1.221 2.940 -10.244 1.00 0.00 C ATOM 505 CG ARG A 59 -0.910 4.410 -9.889 1.00 0.00 C ATOM 506 CD ARG A 59 -2.025 5.387 -10.278 1.00 0.00 C ATOM 507 NE ARG A 59 -3.244 5.212 -9.461 1.00 0.00 N ATOM 508 CZ ARG A 59 -4.224 6.087 -9.317 1.00 0.00 C ATOM 509 NH1 ARG A 59 -4.207 7.251 -9.905 1.00 0.00 N ATOM 510 NH2 ARG A 59 -5.253 5.807 -8.570 1.00 0.00 N ATOM 0 H ARG A 59 -0.636 2.517 -7.904 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.367 0.943 -10.158 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.401 2.865 -11.316 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.143 2.643 -9.745 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.731 4.485 -8.816 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.012 4.708 -10.388 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.662 6.409 -10.168 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.274 5.248 -11.330 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.338 4.329 -8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.420 7.511 -10.499 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.981 7.901 -9.771 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -5.306 4.908 -8.092 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -6.006 6.487 -8.463 1.00 0.00 H new ATOM 524 N ASP A 60 2.059 3.089 -10.019 1.00 0.00 N ATOM 525 CA ASP A 60 3.375 3.495 -10.525 1.00 0.00 C ATOM 526 C ASP A 60 4.504 2.482 -10.224 1.00 0.00 C ATOM 527 O ASP A 60 5.596 2.603 -10.785 1.00 0.00 O ATOM 528 CB ASP A 60 3.698 4.908 -9.985 1.00 0.00 C ATOM 529 CG ASP A 60 3.548 5.086 -8.457 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.429 4.991 -7.912 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.527 5.383 -7.736 1.00 0.00 O ATOM 0 H ASP A 60 1.844 3.522 -9.121 1.00 0.00 H new ATOM 0 HA ASP A 60 3.324 3.517 -11.614 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.721 5.160 -10.264 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.046 5.626 -10.483 1.00 0.00 H new ATOM 536 N HIS A 61 4.237 1.479 -9.372 1.00 0.00 N ATOM 537 CA HIS A 61 5.159 0.481 -8.797 1.00 0.00 C ATOM 538 C HIS A 61 6.608 0.980 -8.612 1.00 0.00 C ATOM 539 O HIS A 61 7.573 0.338 -9.030 1.00 0.00 O ATOM 540 CB HIS A 61 5.021 -0.863 -9.541 1.00 0.00 C ATOM 541 CG HIS A 61 5.641 -2.045 -8.821 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.559 -2.336 -7.467 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.367 -3.043 -9.414 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.236 -3.482 -7.242 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.731 -3.931 -8.415 1.00 0.00 N ATOM 0 H HIS A 61 3.285 1.331 -9.037 1.00 0.00 H new ATOM 0 HA HIS A 61 4.852 0.305 -7.766 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.963 -1.067 -9.704 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.483 -0.769 -10.524 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.610 -3.123 -10.463 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.361 -3.961 -6.282 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.280 -4.781 -8.544 1.00 0.00 H new ATOM 554 N ASP A 62 6.759 2.143 -7.974 1.00 0.00 N ATOM 555 CA ASP A 62 8.057 2.789 -7.693 1.00 0.00 C ATOM 556 C ASP A 62 8.747 2.267 -6.411 1.00 0.00 C ATOM 557 O ASP A 62 9.755 2.824 -5.971 1.00 0.00 O ATOM 558 CB ASP A 62 7.898 4.324 -7.670 1.00 0.00 C ATOM 559 CG ASP A 62 7.133 4.867 -6.453 1.00 0.00 C ATOM 560 OD1 ASP A 62 6.465 4.108 -5.717 1.00 0.00 O ATOM 561 OD2 ASP A 62 7.034 6.094 -6.246 1.00 0.00 O ATOM 0 H ASP A 62 5.965 2.681 -7.627 1.00 0.00 H new ATOM 0 HA ASP A 62 8.726 2.515 -8.509 1.00 0.00 H new ATOM 0 HB2 ASP A 62 8.888 4.780 -7.694 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.381 4.637 -8.577 1.00 0.00 H new ATOM 566 N GLY A 63 8.204 1.210 -5.792 1.00 0.00 N ATOM 567 CA GLY A 63 8.719 0.617 -4.554 1.00 0.00 C ATOM 568 C GLY A 63 8.362 1.400 -3.282 1.00 0.00 C ATOM 569 O GLY A 63 8.943 1.150 -2.225 1.00 0.00 O ATOM 0 H GLY A 63 7.375 0.734 -6.148 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.332 -0.398 -4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.804 0.539 -4.626 1.00 0.00 H new ATOM 573 N VAL A 64 7.411 2.339 -3.361 1.00 0.00 N ATOM 574 CA VAL A 64 6.872 3.078 -2.208 1.00 0.00 C ATOM 575 C VAL A 64 5.373 3.243 -2.391 1.00 0.00 C ATOM 576 O VAL A 64 4.928 3.755 -3.423 1.00 0.00 O ATOM 577 CB VAL A 64 7.489 4.486 -2.050 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.141 5.056 -0.666 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.011 4.503 -2.197 1.00 0.00 C ATOM 0 H VAL A 64 6.985 2.613 -4.246 1.00 0.00 H new ATOM 0 HA VAL A 64 7.118 2.502 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 64 7.067 5.091 -2.853 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.579 6.049 -0.561 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.058 5.124 -0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.539 4.400 0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.377 5.522 -2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.457 3.863 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.285 4.135 -3.186 1.00 0.00 H new ATOM 589 N ALA A 65 4.596 2.862 -1.382 1.00 0.00 N ATOM 590 CA ALA A 65 3.147 2.999 -1.406 1.00 0.00 C ATOM 591 C ALA A 65 2.661 4.011 -0.352 1.00 0.00 C ATOM 592 O ALA A 65 3.195 4.101 0.759 1.00 0.00 O ATOM 593 CB ALA A 65 2.525 1.604 -1.281 1.00 0.00 C ATOM 0 H ALA A 65 4.957 2.448 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 65 2.815 3.420 -2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.438 1.687 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.854 0.983 -2.114 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.840 1.148 -0.342 1.00 0.00 H new ATOM 599 N CYS A 66 1.638 4.775 -0.739 1.00 0.00 N ATOM 600 CA CYS A 66 1.017 5.855 0.030 1.00 0.00 C ATOM 601 C CYS A 66 2.047 6.845 0.641 1.00 0.00 C ATOM 602 O CYS A 66 1.971 7.239 1.808 1.00 0.00 O ATOM 603 CB CYS A 66 -0.011 5.255 1.008 1.00 0.00 C ATOM 604 SG CYS A 66 -0.942 3.784 0.453 1.00 0.00 S ATOM 0 H CYS A 66 1.195 4.649 -1.649 1.00 0.00 H new ATOM 0 HA CYS A 66 0.458 6.508 -0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.512 4.995 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.731 6.034 1.260 1.00 0.00 H new ATOM 609 N GLU A 67 3.057 7.212 -0.159 1.00 0.00 N ATOM 610 CA GLU A 67 4.141 8.157 0.162 1.00 0.00 C ATOM 611 C GLU A 67 3.676 9.543 0.681 1.00 0.00 C ATOM 612 O GLU A 67 2.647 10.065 0.247 1.00 0.00 O ATOM 613 CB GLU A 67 5.053 8.318 -1.079 1.00 0.00 C ATOM 614 CG GLU A 67 4.361 8.614 -2.436 1.00 0.00 C ATOM 615 CD GLU A 67 4.145 7.361 -3.328 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.585 6.337 -2.888 1.00 0.00 O ATOM 617 OE2 GLU A 67 4.535 7.311 -4.521 1.00 0.00 O ATOM 0 H GLU A 67 3.147 6.837 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 67 4.687 7.722 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.759 9.124 -0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.636 7.404 -1.190 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.395 9.080 -2.244 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.961 9.339 -2.986 1.00 0.00 H new ATOM 624 N LEU A 68 4.473 10.176 1.564 1.00 0.00 N ATOM 625 CA LEU A 68 4.217 11.531 2.108 1.00 0.00 C ATOM 626 C LEU A 68 5.356 12.542 1.862 1.00 0.00 C ATOM 627 O LEU A 68 5.082 13.726 1.652 1.00 0.00 O ATOM 628 CB LEU A 68 3.946 11.442 3.625 1.00 0.00 C ATOM 629 CG LEU A 68 2.533 10.976 4.020 1.00 0.00 C ATOM 630 CD1 LEU A 68 2.469 10.824 5.541 1.00 0.00 C ATOM 631 CD2 LEU A 68 1.450 11.982 3.624 1.00 0.00 C ATOM 0 H LEU A 68 5.328 9.756 1.928 1.00 0.00 H new ATOM 0 HA LEU A 68 3.347 11.905 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 68 4.672 10.759 4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.123 12.423 4.066 1.00 0.00 H new ATOM 0 HG LEU A 68 2.349 10.037 3.498 1.00 0.00 H new ATOM 0 HD11 LEU A 68 1.472 10.494 5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 68 3.204 10.087 5.864 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.686 11.783 6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.474 11.603 3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.639 12.934 4.120 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.465 12.126 2.544 1.00 0.00 H new ATOM 643 N LYS A 69 6.621 12.102 1.860 1.00 0.00 N ATOM 644 CA LYS A 69 7.812 12.939 1.604 1.00 0.00 C ATOM 645 C LYS A 69 8.233 12.849 0.125 1.00 0.00 C ATOM 646 O LYS A 69 9.261 12.251 -0.207 1.00 0.00 O ATOM 647 CB LYS A 69 8.945 12.564 2.582 1.00 0.00 C ATOM 648 CG LYS A 69 8.662 12.889 4.060 1.00 0.00 C ATOM 649 CD LYS A 69 8.636 14.397 4.359 1.00 0.00 C ATOM 650 CE LYS A 69 8.599 14.632 5.876 1.00 0.00 C ATOM 651 NZ LYS A 69 8.773 16.068 6.222 1.00 0.00 N ATOM 0 H LYS A 69 6.856 11.126 2.041 1.00 0.00 H new ATOM 0 HA LYS A 69 7.569 13.985 1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.144 11.496 2.492 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.854 13.084 2.279 1.00 0.00 H new ATOM 0 HG2 LYS A 69 7.704 12.453 4.343 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.423 12.416 4.681 1.00 0.00 H new ATOM 0 HD2 LYS A 69 9.516 14.876 3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 69 7.764 14.854 3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 69 7.649 14.276 6.275 1.00 0.00 H new ATOM 0 HE3 LYS A 69 9.385 14.046 6.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 8.742 16.182 7.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 9.690 16.403 5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.009 16.625 5.789 1.00 0.00 H new ATOM 665 N ASN A 70 7.385 13.385 -0.763 1.00 0.00 N ATOM 666 CA ASN A 70 7.573 13.421 -2.227 1.00 0.00 C ATOM 667 C ASN A 70 8.953 13.970 -2.657 1.00 0.00 C ATOM 668 O ASN A 70 9.594 13.342 -3.531 1.00 0.00 O ATOM 669 CB ASN A 70 6.425 14.228 -2.875 1.00 0.00 C ATOM 670 CG ASN A 70 5.041 13.633 -2.663 1.00 0.00 C ATOM 671 OD1 ASN A 70 4.315 13.994 -1.748 1.00 0.00 O ATOM 672 ND2 ASN A 70 4.632 12.702 -3.496 1.00 0.00 N ATOM 673 OXT ASN A 70 9.369 15.039 -2.149 1.00 0.00 O ATOM 0 H ASN A 70 6.512 13.825 -0.473 1.00 0.00 H new ATOM 0 HA ASN A 70 7.546 12.391 -2.582 1.00 0.00 H new ATOM 0 HB2 ASN A 70 6.437 15.241 -2.473 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.613 14.308 -3.946 1.00 0.00 H new ATOM 0 HD21 ASN A 70 3.710 12.282 -3.378 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.237 12.400 -4.260 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.434 5.221 -5.432 1.00 0.00 CA