USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 272 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 31 ASN : amide:sc= -0.351 X(o=0.32,f=0.61) USER MOD Set 1.2: A 44 GLN : amide:sc= 0.667 K(o=0.32,f=-3.5!) USER MOD Set 2.1: A 27 THR OG1 : rot 132:sc= 0.0257 USER MOD Set 2.2: A 30 GLN : amide:sc= 0.0279 X(o=0.054,f=-0.096) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 145:sc= 1.28 USER MOD Single : A 45 ASN : amide:sc= 1.17 K(o=1.2,f=-0.032) USER MOD Single : A 46 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000991) USER MOD Single : A 47 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0136) USER MOD Single : A 49 HIS : no HE2:sc= -0.256 K(o=-0.26,f=-0.96) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 17 35.278 13.036 -6.990 1.00 0.00 N ATOM 2 CA PHE A 17 34.419 12.072 -6.220 1.00 0.00 C ATOM 3 C PHE A 17 32.928 12.378 -6.164 1.00 0.00 C ATOM 4 O PHE A 17 32.472 13.346 -5.555 1.00 0.00 O ATOM 5 CB PHE A 17 35.050 11.960 -4.797 1.00 0.00 C ATOM 6 CG PHE A 17 34.330 11.100 -3.778 1.00 0.00 C ATOM 7 CD1 PHE A 17 33.785 9.851 -4.111 1.00 0.00 C ATOM 8 CD2 PHE A 17 34.250 11.534 -2.441 1.00 0.00 C ATOM 9 CE1 PHE A 17 33.142 9.070 -3.142 1.00 0.00 C ATOM 10 CE2 PHE A 17 33.626 10.746 -1.464 1.00 0.00 C ATOM 11 CZ PHE A 17 33.068 9.510 -1.815 1.00 0.00 C ATOM 0 HA PHE A 17 34.423 11.124 -6.757 1.00 0.00 H new ATOM 0 HB2 PHE A 17 36.063 11.573 -4.908 1.00 0.00 H new ATOM 0 HB3 PHE A 17 35.136 12.966 -4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 17 33.862 9.488 -5.125 1.00 0.00 H new ATOM 0 HD2 PHE A 17 34.675 12.487 -2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 17 32.701 8.124 -3.420 1.00 0.00 H new ATOM 0 HE2 PHE A 17 33.575 11.091 -0.442 1.00 0.00 H new ATOM 0 HZ PHE A 17 32.584 8.900 -1.067 1.00 0.00 H new ATOM 23 N ASP A 18 32.124 11.484 -6.784 1.00 0.00 N ATOM 24 CA ASP A 18 30.713 11.350 -6.504 1.00 0.00 C ATOM 25 C ASP A 18 30.519 10.002 -5.826 1.00 0.00 C ATOM 26 O ASP A 18 31.284 9.064 -6.064 1.00 0.00 O ATOM 27 CB ASP A 18 29.858 11.428 -7.795 1.00 0.00 C ATOM 28 CG ASP A 18 29.971 12.812 -8.423 1.00 0.00 C ATOM 29 OD1 ASP A 18 30.466 12.896 -9.577 1.00 0.00 O ATOM 30 OD2 ASP A 18 29.519 13.788 -7.770 1.00 0.00 O ATOM 0 H ASP A 18 32.460 10.837 -7.498 1.00 0.00 H new ATOM 0 HA ASP A 18 30.385 12.169 -5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 18 30.190 10.671 -8.505 1.00 0.00 H new ATOM 0 HB3 ASP A 18 28.815 11.211 -7.562 1.00 0.00 H new ATOM 35 N VAL A 19 29.479 9.876 -4.973 1.00 0.00 N ATOM 36 CA VAL A 19 29.096 8.613 -4.369 1.00 0.00 C ATOM 37 C VAL A 19 27.626 8.407 -4.671 1.00 0.00 C ATOM 38 O VAL A 19 26.832 9.346 -4.603 1.00 0.00 O ATOM 39 CB VAL A 19 29.396 8.555 -2.864 1.00 0.00 C ATOM 40 CG1 VAL A 19 28.647 9.643 -2.063 1.00 0.00 C ATOM 41 CG2 VAL A 19 29.130 7.141 -2.305 1.00 0.00 C ATOM 0 H VAL A 19 28.889 10.660 -4.693 1.00 0.00 H new ATOM 0 HA VAL A 19 29.690 7.803 -4.793 1.00 0.00 H new ATOM 0 HB VAL A 19 30.457 8.772 -2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.897 9.554 -1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 19 28.942 10.628 -2.424 1.00 0.00 H new ATOM 0 HG13 VAL A 19 27.572 9.516 -2.193 1.00 0.00 H new ATOM 0 HG21 VAL A 19 29.350 7.125 -1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.084 6.877 -2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 19 29.768 6.421 -2.818 1.00 0.00 H new ATOM 51 N VAL A 20 27.234 7.176 -5.072 1.00 0.00 N ATOM 52 CA VAL A 20 25.841 6.832 -5.327 1.00 0.00 C ATOM 53 C VAL A 20 25.558 5.513 -4.657 1.00 0.00 C ATOM 54 O VAL A 20 26.474 4.745 -4.366 1.00 0.00 O ATOM 55 CB VAL A 20 25.440 6.736 -6.806 1.00 0.00 C ATOM 56 CG1 VAL A 20 25.624 8.109 -7.484 1.00 0.00 C ATOM 57 CG2 VAL A 20 26.241 5.633 -7.530 1.00 0.00 C ATOM 0 H VAL A 20 27.883 6.404 -5.224 1.00 0.00 H new ATOM 0 HA VAL A 20 25.248 7.654 -4.925 1.00 0.00 H new ATOM 0 HB VAL A 20 24.388 6.457 -6.870 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.339 8.038 -8.534 1.00 0.00 H new ATOM 0 HG12 VAL A 20 24.996 8.848 -6.986 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.668 8.413 -7.412 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.936 5.588 -8.575 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.306 5.859 -7.472 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.048 4.671 -7.054 1.00 0.00 H new ATOM 67 N SER A 21 24.271 5.207 -4.395 1.00 0.00 N ATOM 68 CA SER A 21 23.838 3.909 -3.917 1.00 0.00 C ATOM 69 C SER A 21 23.717 2.875 -5.032 1.00 0.00 C ATOM 70 O SER A 21 23.492 3.203 -6.195 1.00 0.00 O ATOM 71 CB SER A 21 22.492 4.032 -3.152 1.00 0.00 C ATOM 72 OG SER A 21 21.452 4.526 -3.996 1.00 0.00 O ATOM 0 H SER A 21 23.507 5.872 -4.516 1.00 0.00 H new ATOM 0 HA SER A 21 24.612 3.554 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 21 22.208 3.057 -2.755 1.00 0.00 H new ATOM 0 HB3 SER A 21 22.617 4.699 -2.299 1.00 0.00 H new ATOM 0 HG SER A 21 20.618 4.590 -3.485 1.00 0.00 H new ATOM 78 N CYS A 22 23.850 1.571 -4.685 1.00 0.00 N ATOM 79 CA CYS A 22 23.622 0.466 -5.611 1.00 0.00 C ATOM 80 C CYS A 22 22.306 -0.237 -5.327 1.00 0.00 C ATOM 81 O CYS A 22 21.987 -1.243 -5.956 1.00 0.00 O ATOM 82 CB CYS A 22 24.764 -0.583 -5.575 1.00 0.00 C ATOM 83 SG CYS A 22 26.348 0.118 -6.126 1.00 0.00 S ATOM 0 H CYS A 22 24.120 1.269 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 22 23.591 0.915 -6.604 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.871 -0.968 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.500 -1.428 -6.211 1.00 0.00 H new ATOM 88 N ASN A 23 21.510 0.298 -4.370 1.00 0.00 N ATOM 89 CA ASN A 23 20.200 -0.187 -3.947 1.00 0.00 C ATOM 90 C ASN A 23 20.179 -1.623 -3.439 1.00 0.00 C ATOM 91 O ASN A 23 19.250 -2.386 -3.695 1.00 0.00 O ATOM 92 CB ASN A 23 19.141 0.016 -5.066 1.00 0.00 C ATOM 93 CG ASN A 23 19.020 1.515 -5.344 1.00 0.00 C ATOM 94 OD1 ASN A 23 18.791 2.304 -4.423 1.00 0.00 O ATOM 95 ND2 ASN A 23 19.205 1.924 -6.625 1.00 0.00 N ATOM 0 H ASN A 23 21.794 1.128 -3.850 1.00 0.00 H new ATOM 0 HA ASN A 23 19.942 0.426 -3.083 1.00 0.00 H new ATOM 0 HB2 ASN A 23 19.437 -0.516 -5.970 1.00 0.00 H new ATOM 0 HB3 ASN A 23 18.179 -0.392 -4.757 1.00 0.00 H new ATOM 0 HD21 ASN A 23 19.157 2.916 -6.855 1.00 0.00 H new ATOM 0 HD22 ASN A 23 19.392 1.239 -7.357 1.00 0.00 H new ATOM 102 N LYS A 24 21.215 -1.996 -2.657 1.00 0.00 N ATOM 103 CA LYS A 24 21.335 -3.288 -2.011 1.00 0.00 C ATOM 104 C LYS A 24 21.722 -3.118 -0.560 1.00 0.00 C ATOM 105 O LYS A 24 22.514 -2.246 -0.212 1.00 0.00 O ATOM 106 CB LYS A 24 22.379 -4.197 -2.708 1.00 0.00 C ATOM 107 CG LYS A 24 21.926 -4.742 -4.072 1.00 0.00 C ATOM 108 CD LYS A 24 20.899 -5.879 -3.923 1.00 0.00 C ATOM 109 CE LYS A 24 20.739 -6.746 -5.173 1.00 0.00 C ATOM 110 NZ LYS A 24 20.004 -6.001 -6.210 1.00 0.00 N ATOM 0 H LYS A 24 22.003 -1.379 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 24 20.360 -3.769 -2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 24 23.303 -3.634 -2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.610 -5.036 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.490 -3.934 -4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 24 22.793 -5.106 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.196 -6.515 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.931 -5.448 -3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.719 -7.040 -5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.205 -7.663 -4.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.899 -6.596 -7.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.063 -5.742 -5.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.530 -5.138 -6.456 1.00 0.00 H new ATOM 124 N ASN A 25 21.160 -3.983 0.313 1.00 0.00 N ATOM 125 CA ASN A 25 21.425 -4.062 1.737 1.00 0.00 C ATOM 126 C ASN A 25 22.607 -4.993 1.974 1.00 0.00 C ATOM 127 O ASN A 25 22.624 -6.099 1.436 1.00 0.00 O ATOM 128 CB ASN A 25 20.164 -4.611 2.469 1.00 0.00 C ATOM 129 CG ASN A 25 20.299 -4.651 3.997 1.00 0.00 C ATOM 130 OD1 ASN A 25 20.149 -3.634 4.676 1.00 0.00 O ATOM 131 ND2 ASN A 25 20.624 -5.855 4.540 1.00 0.00 N ATOM 0 H ASN A 25 20.475 -4.675 0.011 1.00 0.00 H new ATOM 0 HA ASN A 25 21.660 -3.071 2.125 1.00 0.00 H new ATOM 0 HB2 ASN A 25 19.306 -3.993 2.206 1.00 0.00 H new ATOM 0 HB3 ASN A 25 19.955 -5.617 2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 25 20.753 -5.942 5.548 1.00 0.00 H new ATOM 0 HD22 ASN A 25 20.738 -6.671 3.939 1.00 0.00 H new ATOM 138 N CYS A 26 23.594 -4.595 2.815 1.00 0.00 N ATOM 139 CA CYS A 26 24.642 -5.512 3.228 1.00 0.00 C ATOM 140 C CYS A 26 24.418 -5.842 4.694 1.00 0.00 C ATOM 141 O CYS A 26 23.845 -5.055 5.447 1.00 0.00 O ATOM 142 CB CYS A 26 26.094 -4.963 3.043 1.00 0.00 C ATOM 143 SG CYS A 26 26.715 -3.727 4.245 1.00 0.00 S ATOM 0 H CYS A 26 23.671 -3.656 3.206 1.00 0.00 H new ATOM 0 HA CYS A 26 24.573 -6.389 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.776 -5.814 3.059 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.158 -4.521 2.049 1.00 0.00 H new ATOM 148 N THR A 27 24.884 -7.026 5.133 1.00 0.00 N ATOM 149 CA THR A 27 24.625 -7.555 6.464 1.00 0.00 C ATOM 150 C THR A 27 25.981 -7.938 7.021 1.00 0.00 C ATOM 151 O THR A 27 26.861 -8.352 6.259 1.00 0.00 O ATOM 152 CB THR A 27 23.706 -8.772 6.456 1.00 0.00 C ATOM 153 OG1 THR A 27 22.477 -8.478 5.806 1.00 0.00 O ATOM 154 CG2 THR A 27 23.339 -9.235 7.875 1.00 0.00 C ATOM 0 H THR A 27 25.458 -7.642 4.557 1.00 0.00 H new ATOM 0 HA THR A 27 24.112 -6.805 7.066 1.00 0.00 H new ATOM 0 HB THR A 27 24.261 -9.552 5.934 1.00 0.00 H new ATOM 0 HG1 THR A 27 22.274 -9.183 5.156 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.683 -10.104 7.816 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.246 -9.501 8.417 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.826 -8.429 8.400 1.00 0.00 H new ATOM 162 N SER A 28 26.210 -7.791 8.351 1.00 0.00 N ATOM 163 CA SER A 28 27.475 -8.128 9.001 1.00 0.00 C ATOM 164 C SER A 28 27.863 -9.594 8.824 1.00 0.00 C ATOM 165 O SER A 28 27.021 -10.493 8.832 1.00 0.00 O ATOM 166 CB SER A 28 27.429 -7.796 10.518 1.00 0.00 C ATOM 167 OG SER A 28 28.651 -8.113 11.178 1.00 0.00 O ATOM 0 H SER A 28 25.507 -7.431 8.996 1.00 0.00 H new ATOM 0 HA SER A 28 28.233 -7.518 8.509 1.00 0.00 H new ATOM 0 HB2 SER A 28 27.212 -6.736 10.649 1.00 0.00 H new ATOM 0 HB3 SER A 28 26.613 -8.348 10.984 1.00 0.00 H new ATOM 0 HG SER A 28 28.821 -7.456 11.885 1.00 0.00 H new ATOM 173 N GLY A 29 29.170 -9.854 8.563 1.00 0.00 N ATOM 174 CA GLY A 29 29.710 -11.177 8.266 1.00 0.00 C ATOM 175 C GLY A 29 29.474 -11.585 6.834 1.00 0.00 C ATOM 176 O GLY A 29 30.382 -11.976 6.109 1.00 0.00 O ATOM 0 H GLY A 29 29.882 -9.123 8.557 1.00 0.00 H new ATOM 0 HA2 GLY A 29 30.780 -11.184 8.471 1.00 0.00 H new ATOM 0 HA3 GLY A 29 29.253 -11.911 8.930 1.00 0.00 H new ATOM 180 N GLN A 30 28.194 -11.521 6.435 1.00 0.00 N ATOM 181 CA GLN A 30 27.628 -11.875 5.151 1.00 0.00 C ATOM 182 C GLN A 30 28.095 -11.028 3.973 1.00 0.00 C ATOM 183 O GLN A 30 28.448 -11.562 2.924 1.00 0.00 O ATOM 184 CB GLN A 30 26.092 -11.820 5.325 1.00 0.00 C ATOM 185 CG GLN A 30 25.267 -12.132 4.065 1.00 0.00 C ATOM 186 CD GLN A 30 23.767 -12.158 4.374 1.00 0.00 C ATOM 187 OE1 GLN A 30 23.073 -11.147 4.233 1.00 0.00 O ATOM 188 NE2 GLN A 30 23.255 -13.338 4.811 1.00 0.00 N ATOM 0 H GLN A 30 27.472 -11.187 7.074 1.00 0.00 H new ATOM 0 HA GLN A 30 27.980 -12.871 4.881 1.00 0.00 H new ATOM 0 HB2 GLN A 30 25.808 -12.524 6.107 1.00 0.00 H new ATOM 0 HB3 GLN A 30 25.820 -10.825 5.678 1.00 0.00 H new ATOM 0 HG2 GLN A 30 25.470 -11.382 3.300 1.00 0.00 H new ATOM 0 HG3 GLN A 30 25.573 -13.095 3.657 1.00 0.00 H new ATOM 0 HE21 GLN A 30 23.863 -14.151 4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 30 22.263 -13.411 5.036 1.00 0.00 H new ATOM 197 N ASN A 31 28.122 -9.684 4.141 1.00 0.00 N ATOM 198 CA ASN A 31 28.747 -8.698 3.261 1.00 0.00 C ATOM 199 C ASN A 31 28.300 -8.740 1.791 1.00 0.00 C ATOM 200 O ASN A 31 29.112 -8.606 0.879 1.00 0.00 O ATOM 201 CB ASN A 31 30.311 -8.778 3.301 1.00 0.00 C ATOM 202 CG ASN A 31 30.977 -8.503 4.659 1.00 0.00 C ATOM 203 OD1 ASN A 31 32.196 -8.652 4.773 1.00 0.00 O ATOM 204 ND2 ASN A 31 30.207 -8.115 5.707 1.00 0.00 N ATOM 0 H ASN A 31 27.678 -9.244 4.947 1.00 0.00 H new ATOM 0 HA ASN A 31 28.395 -7.753 3.674 1.00 0.00 H new ATOM 0 HB2 ASN A 31 30.610 -9.772 2.969 1.00 0.00 H new ATOM 0 HB3 ASN A 31 30.708 -8.067 2.576 1.00 0.00 H new ATOM 0 HD21 ASN A 31 30.634 -7.939 6.616 1.00 0.00 H new ATOM 0 HD22 ASN A 31 29.201 -7.999 5.585 1.00 0.00 H new ATOM 211 N GLU A 32 26.984 -8.894 1.512 1.00 0.00 N ATOM 212 CA GLU A 32 26.474 -8.935 0.148 1.00 0.00 C ATOM 213 C GLU A 32 26.415 -7.576 -0.529 1.00 0.00 C ATOM 214 O GLU A 32 25.662 -6.701 -0.114 1.00 0.00 O ATOM 215 CB GLU A 32 25.047 -9.551 0.085 1.00 0.00 C ATOM 216 CG GLU A 32 24.977 -11.076 0.361 1.00 0.00 C ATOM 217 CD GLU A 32 25.530 -11.964 -0.762 1.00 0.00 C ATOM 218 OE1 GLU A 32 25.527 -13.205 -0.548 1.00 0.00 O ATOM 219 OE2 GLU A 32 25.935 -11.431 -1.826 1.00 0.00 O ATOM 0 H GLU A 32 26.264 -8.991 2.228 1.00 0.00 H new ATOM 0 HA GLU A 32 27.192 -9.559 -0.385 1.00 0.00 H new ATOM 0 HB2 GLU A 32 24.414 -9.037 0.808 1.00 0.00 H new ATOM 0 HB3 GLU A 32 24.627 -9.356 -0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 32 25.527 -11.290 1.277 1.00 0.00 H new ATOM 0 HG3 GLU A 32 23.938 -11.350 0.542 1.00 0.00 H new ATOM 226 N CYS A 33 27.177 -7.409 -1.636 1.00 0.00 N ATOM 227 CA CYS A 33 26.961 -6.393 -2.648 1.00 0.00 C ATOM 228 C CYS A 33 27.174 -7.064 -3.992 1.00 0.00 C ATOM 229 O CYS A 33 27.886 -8.070 -4.031 1.00 0.00 O ATOM 230 CB CYS A 33 27.926 -5.179 -2.563 1.00 0.00 C ATOM 231 SG CYS A 33 27.751 -4.219 -1.036 1.00 0.00 S ATOM 0 H CYS A 33 27.979 -8.005 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 33 25.957 -5.995 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 33 28.953 -5.536 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 33 27.749 -4.524 -3.416 1.00 0.00 H new ATOM 236 N PRO A 34 26.620 -6.590 -5.110 1.00 0.00 N ATOM 237 CA PRO A 34 27.025 -7.020 -6.445 1.00 0.00 C ATOM 238 C PRO A 34 28.403 -6.483 -6.803 1.00 0.00 C ATOM 239 O PRO A 34 28.877 -5.526 -6.190 1.00 0.00 O ATOM 240 CB PRO A 34 25.935 -6.427 -7.356 1.00 0.00 C ATOM 241 CG PRO A 34 25.477 -5.167 -6.618 1.00 0.00 C ATOM 242 CD PRO A 34 25.541 -5.603 -5.155 1.00 0.00 C ATOM 0 HA PRO A 34 27.109 -8.103 -6.537 1.00 0.00 H new ATOM 0 HB2 PRO A 34 26.328 -6.189 -8.345 1.00 0.00 H new ATOM 0 HB3 PRO A 34 25.111 -7.126 -7.500 1.00 0.00 H new ATOM 0 HG2 PRO A 34 26.131 -4.318 -6.818 1.00 0.00 H new ATOM 0 HG3 PRO A 34 24.470 -4.869 -6.909 1.00 0.00 H new ATOM 0 HD2 PRO A 34 25.749 -4.758 -4.498 1.00 0.00 H new ATOM 0 HD3 PRO A 34 24.595 -6.035 -4.828 1.00 0.00 H new ATOM 250 N GLU A 35 29.082 -7.106 -7.793 1.00 0.00 N ATOM 251 CA GLU A 35 30.430 -6.744 -8.192 1.00 0.00 C ATOM 252 C GLU A 35 30.516 -5.322 -8.739 1.00 0.00 C ATOM 253 O GLU A 35 29.728 -4.910 -9.587 1.00 0.00 O ATOM 254 CB GLU A 35 30.965 -7.757 -9.241 1.00 0.00 C ATOM 255 CG GLU A 35 32.424 -7.519 -9.710 1.00 0.00 C ATOM 256 CD GLU A 35 32.889 -8.587 -10.704 1.00 0.00 C ATOM 257 OE1 GLU A 35 33.862 -9.311 -10.368 1.00 0.00 O ATOM 258 OE2 GLU A 35 32.281 -8.676 -11.801 1.00 0.00 O ATOM 0 H GLU A 35 28.692 -7.879 -8.332 1.00 0.00 H new ATOM 0 HA GLU A 35 31.052 -6.780 -7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 35 30.895 -8.760 -8.821 1.00 0.00 H new ATOM 0 HB3 GLU A 35 30.312 -7.730 -10.113 1.00 0.00 H new ATOM 0 HG2 GLU A 35 32.500 -6.535 -10.173 1.00 0.00 H new ATOM 0 HG3 GLU A 35 33.087 -7.516 -8.845 1.00 0.00 H new ATOM 265 N GLY A 36 31.497 -4.533 -8.236 1.00 0.00 N ATOM 266 CA GLY A 36 31.651 -3.121 -8.564 1.00 0.00 C ATOM 267 C GLY A 36 31.104 -2.214 -7.495 1.00 0.00 C ATOM 268 O GLY A 36 31.407 -1.023 -7.483 1.00 0.00 O ATOM 0 H GLY A 36 32.204 -4.877 -7.586 1.00 0.00 H new ATOM 0 HA2 GLY A 36 32.708 -2.901 -8.716 1.00 0.00 H new ATOM 0 HA3 GLY A 36 31.143 -2.913 -9.506 1.00 0.00 H new ATOM 272 N CYS A 37 30.308 -2.758 -6.552 1.00 0.00 N ATOM 273 CA CYS A 37 29.761 -2.023 -5.429 1.00 0.00 C ATOM 274 C CYS A 37 30.385 -2.538 -4.146 1.00 0.00 C ATOM 275 O CYS A 37 30.879 -3.662 -4.077 1.00 0.00 O ATOM 276 CB CYS A 37 28.218 -2.157 -5.336 1.00 0.00 C ATOM 277 SG CYS A 37 27.380 -1.493 -6.808 1.00 0.00 S ATOM 0 H CYS A 37 30.031 -3.740 -6.564 1.00 0.00 H new ATOM 0 HA CYS A 37 29.993 -0.968 -5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 37 27.953 -3.207 -5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 37 27.862 -1.632 -4.450 1.00 0.00 H new ATOM 282 N PHE A 38 30.390 -1.707 -3.085 1.00 0.00 N ATOM 283 CA PHE A 38 30.972 -2.059 -1.801 1.00 0.00 C ATOM 284 C PHE A 38 30.036 -1.471 -0.761 1.00 0.00 C ATOM 285 O PHE A 38 29.215 -0.618 -1.088 1.00 0.00 O ATOM 286 CB PHE A 38 32.430 -1.508 -1.611 1.00 0.00 C ATOM 287 CG PHE A 38 32.485 -0.003 -1.484 1.00 0.00 C ATOM 288 CD1 PHE A 38 32.597 0.587 -0.210 1.00 0.00 C ATOM 289 CD2 PHE A 38 32.202 0.812 -2.588 1.00 0.00 C ATOM 290 CE1 PHE A 38 32.411 1.964 -0.041 1.00 0.00 C ATOM 291 CE2 PHE A 38 31.963 2.176 -2.413 1.00 0.00 C ATOM 292 CZ PHE A 38 32.078 2.758 -1.144 1.00 0.00 C ATOM 0 H PHE A 38 29.985 -0.771 -3.108 1.00 0.00 H new ATOM 0 HA PHE A 38 31.070 -3.141 -1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 38 32.868 -1.958 -0.720 1.00 0.00 H new ATOM 0 HB3 PHE A 38 33.042 -1.817 -2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 38 32.829 -0.030 0.646 1.00 0.00 H new ATOM 0 HD2 PHE A 38 32.169 0.383 -3.579 1.00 0.00 H new ATOM 0 HE1 PHE A 38 32.524 2.411 0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 38 31.688 2.786 -3.261 1.00 0.00 H new ATOM 0 HZ PHE A 38 31.910 3.817 -1.017 1.00 0.00 H new ATOM 302 N CYS A 39 30.107 -1.910 0.511 1.00 0.00 N ATOM 303 CA CYS A 39 29.240 -1.371 1.540 1.00 0.00 C ATOM 304 C CYS A 39 30.075 -0.841 2.678 1.00 0.00 C ATOM 305 O CYS A 39 30.899 -1.551 3.252 1.00 0.00 O ATOM 306 CB CYS A 39 28.272 -2.468 2.025 1.00 0.00 C ATOM 307 SG CYS A 39 27.041 -1.998 3.257 1.00 0.00 S ATOM 0 H CYS A 39 30.754 -2.630 0.834 1.00 0.00 H new ATOM 0 HA CYS A 39 28.651 -0.548 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 39 27.746 -2.862 1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.866 -3.285 2.436 1.00 0.00 H new ATOM 312 N GLY A 40 29.857 0.442 3.051 1.00 0.00 N ATOM 313 CA GLY A 40 30.539 1.076 4.170 1.00 0.00 C ATOM 314 C GLY A 40 29.820 0.800 5.461 1.00 0.00 C ATOM 315 O GLY A 40 29.294 1.707 6.101 1.00 0.00 O ATOM 0 H GLY A 40 29.198 1.056 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 40 31.563 0.708 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 40 30.597 2.152 4.004 1.00 0.00 H new ATOM 319 N LEU A 41 29.770 -0.490 5.853 1.00 0.00 N ATOM 320 CA LEU A 41 29.110 -0.977 7.050 1.00 0.00 C ATOM 321 C LEU A 41 29.865 -0.519 8.294 1.00 0.00 C ATOM 322 O LEU A 41 31.095 -0.464 8.319 1.00 0.00 O ATOM 323 CB LEU A 41 28.976 -2.523 7.010 1.00 0.00 C ATOM 324 CG LEU A 41 27.712 -3.136 7.671 1.00 0.00 C ATOM 325 CD1 LEU A 41 27.760 -4.665 7.569 1.00 0.00 C ATOM 326 CD2 LEU A 41 27.447 -2.762 9.136 1.00 0.00 C ATOM 0 H LEU A 41 30.209 -1.237 5.315 1.00 0.00 H new ATOM 0 HA LEU A 41 28.105 -0.558 7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 41 29.000 -2.839 5.967 1.00 0.00 H new ATOM 0 HB3 LEU A 41 29.854 -2.952 7.493 1.00 0.00 H new ATOM 0 HG LEU A 41 26.889 -2.697 7.106 1.00 0.00 H new ATOM 0 HD11 LEU A 41 26.870 -5.089 8.035 1.00 0.00 H new ATOM 0 HD12 LEU A 41 27.795 -4.959 6.520 1.00 0.00 H new ATOM 0 HD13 LEU A 41 28.649 -5.036 8.080 1.00 0.00 H new ATOM 0 HD21 LEU A 41 26.537 -3.254 9.478 1.00 0.00 H new ATOM 0 HD22 LEU A 41 28.287 -3.084 9.751 1.00 0.00 H new ATOM 0 HD23 LEU A 41 27.329 -1.682 9.220 1.00 0.00 H new ATOM 338 N LEU A 42 29.129 -0.146 9.363 1.00 0.00 N ATOM 339 CA LEU A 42 29.600 0.658 10.466 1.00 0.00 C ATOM 340 C LEU A 42 30.356 -0.229 11.449 1.00 0.00 C ATOM 341 O LEU A 42 29.880 -0.517 12.545 1.00 0.00 O ATOM 342 CB LEU A 42 28.410 1.292 11.239 1.00 0.00 C ATOM 343 CG LEU A 42 27.409 2.143 10.417 1.00 0.00 C ATOM 344 CD1 LEU A 42 28.053 3.082 9.386 1.00 0.00 C ATOM 345 CD2 LEU A 42 26.321 1.256 9.773 1.00 0.00 C ATOM 0 H LEU A 42 28.152 -0.418 9.467 1.00 0.00 H new ATOM 0 HA LEU A 42 30.239 1.442 10.060 1.00 0.00 H new ATOM 0 HB2 LEU A 42 27.854 0.489 11.723 1.00 0.00 H new ATOM 0 HB3 LEU A 42 28.817 1.920 12.031 1.00 0.00 H new ATOM 0 HG LEU A 42 26.940 2.809 11.142 1.00 0.00 H new ATOM 0 HD11 LEU A 42 27.274 3.635 8.861 1.00 0.00 H new ATOM 0 HD12 LEU A 42 28.715 3.783 9.895 1.00 0.00 H new ATOM 0 HD13 LEU A 42 28.628 2.496 8.669 1.00 0.00 H new ATOM 0 HD21 LEU A 42 25.633 1.880 9.203 1.00 0.00 H new ATOM 0 HD22 LEU A 42 26.790 0.531 9.108 1.00 0.00 H new ATOM 0 HD23 LEU A 42 25.771 0.730 10.554 1.00 0.00 H new ATOM 357 N GLY A 43 31.554 -0.720 11.060 1.00 0.00 N ATOM 358 CA GLY A 43 32.402 -1.552 11.907 1.00 0.00 C ATOM 359 C GLY A 43 31.888 -2.956 12.096 1.00 0.00 C ATOM 360 O GLY A 43 32.207 -3.594 13.093 1.00 0.00 O ATOM 0 H GLY A 43 31.953 -0.541 10.138 1.00 0.00 H new ATOM 0 HA2 GLY A 43 33.400 -1.597 11.472 1.00 0.00 H new ATOM 0 HA3 GLY A 43 32.501 -1.077 12.883 1.00 0.00 H new ATOM 364 N GLN A 44 31.066 -3.450 11.137 1.00 0.00 N ATOM 365 CA GLN A 44 30.392 -4.746 11.162 1.00 0.00 C ATOM 366 C GLN A 44 29.469 -4.962 12.367 1.00 0.00 C ATOM 367 O GLN A 44 29.298 -6.079 12.849 1.00 0.00 O ATOM 368 CB GLN A 44 31.417 -5.921 11.052 1.00 0.00 C ATOM 369 CG GLN A 44 32.196 -6.008 9.714 1.00 0.00 C ATOM 370 CD GLN A 44 31.320 -6.544 8.577 1.00 0.00 C ATOM 371 OE1 GLN A 44 30.919 -7.712 8.561 1.00 0.00 O ATOM 372 NE2 GLN A 44 31.007 -5.694 7.566 1.00 0.00 N ATOM 0 H GLN A 44 30.854 -2.921 10.291 1.00 0.00 H new ATOM 0 HA GLN A 44 29.745 -4.739 10.285 1.00 0.00 H new ATOM 0 HB2 GLN A 44 32.137 -5.829 11.865 1.00 0.00 H new ATOM 0 HB3 GLN A 44 30.884 -6.860 11.203 1.00 0.00 H new ATOM 0 HG2 GLN A 44 32.572 -5.020 9.448 1.00 0.00 H new ATOM 0 HG3 GLN A 44 33.063 -6.656 9.840 1.00 0.00 H new ATOM 0 HE21 GLN A 44 31.342 -4.731 7.587 1.00 0.00 H new ATOM 0 HE22 GLN A 44 30.436 -6.018 6.785 1.00 0.00 H new ATOM 381 N ASN A 45 28.794 -3.897 12.866 1.00 0.00 N ATOM 382 CA ASN A 45 27.843 -4.039 13.963 1.00 0.00 C ATOM 383 C ASN A 45 26.495 -4.631 13.584 1.00 0.00 C ATOM 384 O ASN A 45 25.989 -5.518 14.267 1.00 0.00 O ATOM 385 CB ASN A 45 27.584 -2.670 14.656 1.00 0.00 C ATOM 386 CG ASN A 45 28.762 -2.306 15.563 1.00 0.00 C ATOM 387 OD1 ASN A 45 28.881 -2.871 16.654 1.00 0.00 O ATOM 388 ND2 ASN A 45 29.639 -1.362 15.147 1.00 0.00 N ATOM 0 H ASN A 45 28.899 -2.943 12.520 1.00 0.00 H new ATOM 0 HA ASN A 45 28.327 -4.748 14.634 1.00 0.00 H new ATOM 0 HB2 ASN A 45 27.442 -1.894 13.904 1.00 0.00 H new ATOM 0 HB3 ASN A 45 26.666 -2.718 15.242 1.00 0.00 H new ATOM 0 HD21 ASN A 45 30.426 -1.100 15.741 1.00 0.00 H new ATOM 0 HD22 ASN A 45 29.513 -0.913 14.240 1.00 0.00 H new ATOM 395 N LYS A 46 25.878 -4.138 12.491 1.00 0.00 N ATOM 396 CA LYS A 46 24.528 -4.513 12.105 1.00 0.00 C ATOM 397 C LYS A 46 24.456 -4.733 10.607 1.00 0.00 C ATOM 398 O LYS A 46 24.834 -5.781 10.080 1.00 0.00 O ATOM 399 CB LYS A 46 23.474 -3.450 12.553 1.00 0.00 C ATOM 400 CG LYS A 46 23.281 -3.319 14.079 1.00 0.00 C ATOM 401 CD LYS A 46 22.606 -4.550 14.713 1.00 0.00 C ATOM 402 CE LYS A 46 22.286 -4.402 16.204 1.00 0.00 C ATOM 403 NZ LYS A 46 23.534 -4.312 16.985 1.00 0.00 N ATOM 0 H LYS A 46 26.314 -3.468 11.858 1.00 0.00 H new ATOM 0 HA LYS A 46 24.285 -5.444 12.617 1.00 0.00 H new ATOM 0 HB2 LYS A 46 23.769 -2.479 12.155 1.00 0.00 H new ATOM 0 HB3 LYS A 46 22.514 -3.701 12.102 1.00 0.00 H new ATOM 0 HG2 LYS A 46 24.252 -3.162 14.549 1.00 0.00 H new ATOM 0 HG3 LYS A 46 22.679 -2.435 14.288 1.00 0.00 H new ATOM 0 HD2 LYS A 46 21.681 -4.759 14.175 1.00 0.00 H new ATOM 0 HD3 LYS A 46 23.256 -5.415 14.578 1.00 0.00 H new ATOM 0 HE2 LYS A 46 21.681 -3.510 16.367 1.00 0.00 H new ATOM 0 HE3 LYS A 46 21.696 -5.254 16.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 23.306 -4.229 17.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 24.104 -5.167 16.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 24.073 -3.476 16.682 1.00 0.00 H new ATOM 417 N LYS A 47 23.930 -3.723 9.889 1.00 0.00 N ATOM 418 CA LYS A 47 23.640 -3.767 8.483 1.00 0.00 C ATOM 419 C LYS A 47 23.945 -2.402 7.909 1.00 0.00 C ATOM 420 O LYS A 47 24.073 -1.420 8.642 1.00 0.00 O ATOM 421 CB LYS A 47 22.161 -4.166 8.245 1.00 0.00 C ATOM 422 CG LYS A 47 21.120 -3.176 8.806 1.00 0.00 C ATOM 423 CD LYS A 47 19.682 -3.720 8.720 1.00 0.00 C ATOM 424 CE LYS A 47 19.336 -4.738 9.813 1.00 0.00 C ATOM 425 NZ LYS A 47 19.137 -4.053 11.108 1.00 0.00 N ATOM 0 H LYS A 47 23.693 -2.825 10.311 1.00 0.00 H new ATOM 0 HA LYS A 47 24.253 -4.520 7.987 1.00 0.00 H new ATOM 0 HB2 LYS A 47 21.997 -4.273 7.173 1.00 0.00 H new ATOM 0 HB3 LYS A 47 21.988 -5.144 8.693 1.00 0.00 H new ATOM 0 HG2 LYS A 47 21.359 -2.953 9.846 1.00 0.00 H new ATOM 0 HG3 LYS A 47 21.183 -2.237 8.256 1.00 0.00 H new ATOM 0 HD2 LYS A 47 18.984 -2.885 8.781 1.00 0.00 H new ATOM 0 HD3 LYS A 47 19.538 -4.185 7.745 1.00 0.00 H new ATOM 0 HE2 LYS A 47 18.432 -5.283 9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 47 20.136 -5.473 9.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 18.805 -4.739 11.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 20.037 -3.639 11.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 18.429 -3.299 10.997 1.00 0.00 H new ATOM 439 N GLY A 48 24.108 -2.326 6.577 1.00 0.00 N ATOM 440 CA GLY A 48 24.409 -1.092 5.869 1.00 0.00 C ATOM 441 C GLY A 48 23.929 -1.219 4.453 1.00 0.00 C ATOM 442 O GLY A 48 23.293 -2.207 4.098 1.00 0.00 O ATOM 0 H GLY A 48 24.031 -3.137 5.963 1.00 0.00 H new ATOM 0 HA2 GLY A 48 23.923 -0.248 6.358 1.00 0.00 H new ATOM 0 HA3 GLY A 48 25.481 -0.897 5.888 1.00 0.00 H new ATOM 446 N HIS A 49 24.218 -0.226 3.586 1.00 0.00 N ATOM 447 CA HIS A 49 23.669 -0.205 2.242 1.00 0.00 C ATOM 448 C HIS A 49 24.827 -0.059 1.255 1.00 0.00 C ATOM 449 O HIS A 49 25.819 0.604 1.551 1.00 0.00 O ATOM 450 CB HIS A 49 22.656 0.963 2.144 1.00 0.00 C ATOM 451 CG HIS A 49 21.729 0.938 0.961 1.00 0.00 C ATOM 452 ND1 HIS A 49 20.704 0.007 0.956 1.00 0.00 N ATOM 453 CD2 HIS A 49 21.606 1.784 -0.097 1.00 0.00 C ATOM 454 CE1 HIS A 49 19.981 0.308 -0.101 1.00 0.00 C ATOM 455 NE2 HIS A 49 20.475 1.378 -0.772 1.00 0.00 N ATOM 0 H HIS A 49 24.827 0.562 3.805 1.00 0.00 H new ATOM 0 HA HIS A 49 23.137 -1.126 2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 49 22.053 0.971 3.052 1.00 0.00 H new ATOM 0 HB3 HIS A 49 23.213 1.899 2.123 1.00 0.00 H new ATOM 0 HD1 HIS A 49 20.545 -0.746 1.625 1.00 0.00 H new ATOM 0 HD2 HIS A 49 22.259 2.604 -0.355 1.00 0.00 H new ATOM 0 HE1 HIS A 49 19.096 -0.234 -0.400 1.00 0.00 H new ATOM 463 N CYS A 50 24.765 -0.725 0.076 1.00 0.00 N ATOM 464 CA CYS A 50 25.870 -0.780 -0.881 1.00 0.00 C ATOM 465 C CYS A 50 25.974 0.475 -1.744 1.00 0.00 C ATOM 466 O CYS A 50 24.964 1.020 -2.198 1.00 0.00 O ATOM 467 CB CYS A 50 25.764 -1.996 -1.843 1.00 0.00 C ATOM 468 SG CYS A 50 25.807 -3.604 -0.993 1.00 0.00 S ATOM 0 H CYS A 50 23.938 -1.238 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 50 26.759 -0.871 -0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 50 24.837 -1.919 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 50 26.582 -1.952 -2.562 1.00 0.00 H new ATOM 473 N TYR A 51 27.218 0.950 -2.006 1.00 0.00 N ATOM 474 CA TYR A 51 27.482 2.209 -2.690 1.00 0.00 C ATOM 475 C TYR A 51 28.442 1.953 -3.848 1.00 0.00 C ATOM 476 O TYR A 51 29.147 0.943 -3.887 1.00 0.00 O ATOM 477 CB TYR A 51 28.204 3.301 -1.836 1.00 0.00 C ATOM 478 CG TYR A 51 27.587 3.584 -0.488 1.00 0.00 C ATOM 479 CD1 TYR A 51 28.453 3.853 0.590 1.00 0.00 C ATOM 480 CD2 TYR A 51 26.206 3.514 -0.239 1.00 0.00 C ATOM 481 CE1 TYR A 51 27.957 4.017 1.890 1.00 0.00 C ATOM 482 CE2 TYR A 51 25.713 3.639 1.067 1.00 0.00 C ATOM 483 CZ TYR A 51 26.583 3.894 2.131 1.00 0.00 C ATOM 484 OH TYR A 51 26.075 3.999 3.443 1.00 0.00 O ATOM 0 H TYR A 51 28.066 0.451 -1.738 1.00 0.00 H new ATOM 0 HA TYR A 51 26.493 2.571 -2.969 1.00 0.00 H new ATOM 0 HB2 TYR A 51 29.239 2.994 -1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 51 28.227 4.229 -2.408 1.00 0.00 H new ATOM 0 HD1 TYR A 51 29.515 3.934 0.412 1.00 0.00 H new ATOM 0 HD2 TYR A 51 25.520 3.363 -1.059 1.00 0.00 H new ATOM 0 HE1 TYR A 51 28.632 4.238 2.704 1.00 0.00 H new ATOM 0 HE2 TYR A 51 24.654 3.538 1.253 1.00 0.00 H new ATOM 0 HH TYR A 51 25.101 3.890 3.426 1.00 0.00 H new ATOM 494 N LYS A 52 28.506 2.908 -4.803 1.00 0.00 N ATOM 495 CA LYS A 52 29.561 3.011 -5.798 1.00 0.00 C ATOM 496 C LYS A 52 30.308 4.325 -5.570 1.00 0.00 C ATOM 497 O LYS A 52 29.691 5.361 -5.318 1.00 0.00 O ATOM 498 CB LYS A 52 29.011 2.990 -7.251 1.00 0.00 C ATOM 499 CG LYS A 52 30.091 3.024 -8.353 1.00 0.00 C ATOM 500 CD LYS A 52 29.553 3.106 -9.797 1.00 0.00 C ATOM 501 CE LYS A 52 28.604 1.979 -10.194 1.00 0.00 C ATOM 502 NZ LYS A 52 28.312 2.058 -11.640 1.00 0.00 N ATOM 0 H LYS A 52 27.801 3.640 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 52 30.218 2.149 -5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 52 28.406 2.093 -7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 52 28.348 3.844 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 52 30.742 3.880 -8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 52 30.708 2.130 -8.262 1.00 0.00 H new ATOM 0 HD2 LYS A 52 29.037 4.058 -9.923 1.00 0.00 H new ATOM 0 HD3 LYS A 52 30.399 3.108 -10.485 1.00 0.00 H new ATOM 0 HE2 LYS A 52 29.051 1.014 -9.956 1.00 0.00 H new ATOM 0 HE3 LYS A 52 27.679 2.052 -9.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 27.665 1.288 -11.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 27.868 2.973 -11.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 29.197 1.968 -12.178 1.00 0.00 H new ATOM 516 N ILE A 53 31.663 4.304 -5.663 1.00 0.00 N ATOM 517 CA ILE A 53 32.533 5.478 -5.726 1.00 0.00 C ATOM 518 C ILE A 53 32.818 5.757 -7.187 1.00 0.00 C ATOM 519 O ILE A 53 33.250 4.866 -7.917 1.00 0.00 O ATOM 520 CB ILE A 53 33.850 5.287 -4.956 1.00 0.00 C ATOM 521 CG1 ILE A 53 33.592 5.154 -3.437 1.00 0.00 C ATOM 522 CG2 ILE A 53 34.882 6.401 -5.257 1.00 0.00 C ATOM 523 CD1 ILE A 53 34.781 4.597 -2.645 1.00 0.00 C ATOM 0 H ILE A 53 32.186 3.429 -5.697 1.00 0.00 H new ATOM 0 HA ILE A 53 32.025 6.317 -5.251 1.00 0.00 H new ATOM 0 HB ILE A 53 34.289 4.354 -5.309 1.00 0.00 H new ATOM 0 HG12 ILE A 53 33.330 6.134 -3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 53 32.730 4.505 -3.281 1.00 0.00 H new ATOM 0 HG21 ILE A 53 35.793 6.217 -4.687 1.00 0.00 H new ATOM 0 HG22 ILE A 53 35.114 6.404 -6.322 1.00 0.00 H new ATOM 0 HG23 ILE A 53 34.466 7.368 -4.974 1.00 0.00 H new ATOM 0 HD11 ILE A 53 34.518 4.535 -1.589 1.00 0.00 H new ATOM 0 HD12 ILE A 53 35.031 3.603 -3.015 1.00 0.00 H new ATOM 0 HD13 ILE A 53 35.640 5.256 -2.767 1.00 0.00 H new ATOM 535 N ILE A 54 32.566 7.001 -7.662 1.00 0.00 N ATOM 536 CA ILE A 54 32.754 7.336 -9.064 1.00 0.00 C ATOM 537 C ILE A 54 33.862 8.374 -9.105 1.00 0.00 C ATOM 538 O ILE A 54 33.780 9.409 -8.438 1.00 0.00 O ATOM 539 CB ILE A 54 31.523 7.927 -9.747 1.00 0.00 C ATOM 540 CG1 ILE A 54 30.260 7.049 -9.596 1.00 0.00 C ATOM 541 CG2 ILE A 54 31.783 8.073 -11.266 1.00 0.00 C ATOM 542 CD1 ILE A 54 29.495 7.356 -8.307 1.00 0.00 C ATOM 0 H ILE A 54 32.234 7.774 -7.085 1.00 0.00 H new ATOM 0 HA ILE A 54 32.980 6.415 -9.601 1.00 0.00 H new ATOM 0 HB ILE A 54 31.348 8.887 -9.261 1.00 0.00 H new ATOM 0 HG12 ILE A 54 29.605 7.208 -10.452 1.00 0.00 H new ATOM 0 HG13 ILE A 54 30.547 5.998 -9.605 1.00 0.00 H new ATOM 0 HG21 ILE A 54 30.901 8.495 -11.747 1.00 0.00 H new ATOM 0 HG22 ILE A 54 32.635 8.733 -11.427 1.00 0.00 H new ATOM 0 HG23 ILE A 54 31.996 7.094 -11.694 1.00 0.00 H new ATOM 0 HD11 ILE A 54 28.616 6.715 -8.244 1.00 0.00 H new ATOM 0 HD12 ILE A 54 30.140 7.172 -7.448 1.00 0.00 H new ATOM 0 HD13 ILE A 54 29.183 8.400 -8.309 1.00 0.00 H new ATOM 554 N GLY A 55 34.926 8.119 -9.901 1.00 0.00 N ATOM 555 CA GLY A 55 35.987 9.084 -10.141 1.00 0.00 C ATOM 556 C GLY A 55 37.317 8.402 -10.210 1.00 0.00 C ATOM 557 O GLY A 55 37.999 8.443 -11.229 1.00 0.00 O ATOM 0 H GLY A 55 35.059 7.233 -10.389 1.00 0.00 H new ATOM 0 HA2 GLY A 55 35.797 9.616 -11.073 1.00 0.00 H new ATOM 0 HA3 GLY A 55 35.995 9.828 -9.345 1.00 0.00 H new