USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 HIS : no HE2:sc= -4.52! C(o=-4.6!,f=-9!) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.123 K(o=-4.6,f=-9.5!) USER MOD Set 2.1: A 6 HIS : no HD1:sc= -13! C(o=-13!,f=-15!) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0.0078 USER MOD Set 3.1: A 7 GLN :FLIP amide:sc=0.000631 F(o=-2.7!,f=0.00063) USER MOD Set 3.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 178:sc= -2.33 (180deg=-2.36) USER MOD Single : A 5 ASN : amide:sc= -1.15 K(o=-1.1,f=-7.7!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -4.02 F(o=-9.1!,f=-4) USER MOD Single : A 12 GLN : amide:sc= -5.29! C(o=-5.3!,f=-9!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.257 (180deg=-0.733) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0957 USER MOD Single : A 18 SER OG : rot 180:sc= 0.212 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -151:sc= 0.0154 USER MOD Single : A 25 TYR OH : rot -14:sc= 1.01 USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= 0.0839! (180deg=-0.177!) USER MOD Single : A 30 SER OG : rot 54:sc= 1.2 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 101:sc= 0.0281 USER MOD Single : A 47 LYS NZ :NH3+ 148:sc= -0.0729 (180deg=-0.726) USER MOD Single : A 51 LYS NZ :NH3+ -154:sc= -0.0599 (180deg=-0.313) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -5.62! C(o=-5.6!,f=-14!) USER MOD Single : A 62 ASN :FLIP amide:sc= 0.798 F(o=-4.6!,f=0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.140 0.088 1.534 1.00 1.91 N ATOM 2 CA ARG A 1 0.133 1.181 1.460 1.00 0.53 C ATOM 3 C ARG A 1 0.630 2.280 0.517 1.00 0.36 C ATOM 4 O ARG A 1 1.029 2.013 -0.599 1.00 0.45 O ATOM 5 CB ARG A 1 -0.087 1.791 2.859 1.00 2.01 C ATOM 6 CG ARG A 1 -0.122 0.683 3.907 1.00 0.99 C ATOM 7 CD ARG A 1 1.275 0.567 4.513 1.00 0.57 C ATOM 8 NE ARG A 1 1.544 1.781 5.338 1.00 1.68 N ATOM 9 CZ ARG A 1 2.542 2.563 5.024 1.00 4.12 C ATOM 10 NH1 ARG A 1 3.727 2.038 4.857 1.00 5.52 N ATOM 11 NH2 ARG A 1 2.320 3.842 4.885 1.00 5.94 N ATOM 0 H1 ARG A 1 0.814 -0.640 2.201 1.00 1.91 H new ATOM 0 H2 ARG A 1 1.262 -0.336 0.592 1.00 1.91 H new ATOM 0 H3 ARG A 1 2.049 0.475 1.860 1.00 1.91 H new ATOM 0 HA ARG A 1 -0.804 0.767 1.088 1.00 0.53 H new ATOM 0 HB2 ARG A 1 0.712 2.496 3.088 1.00 2.01 H new ATOM 0 HB3 ARG A 1 -1.021 2.352 2.878 1.00 2.01 H new ATOM 0 HG2 ARG A 1 -0.856 0.912 4.680 1.00 0.99 H new ATOM 0 HG3 ARG A 1 -0.421 -0.262 3.454 1.00 0.99 H new ATOM 0 HD2 ARG A 1 1.346 -0.330 5.128 1.00 0.57 H new ATOM 0 HD3 ARG A 1 2.022 0.473 3.725 1.00 0.57 H new ATOM 0 HE ARG A 1 0.953 1.998 6.141 1.00 1.68 H new ATOM 0 HH11 ARG A 1 3.861 1.033 4.972 1.00 5.52 H new ATOM 0 HH12 ARG A 1 4.518 2.633 4.612 1.00 5.52 H new ATOM 0 HH21 ARG A 1 1.380 4.214 5.021 1.00 5.94 H new ATOM 0 HH22 ARG A 1 3.086 4.469 4.640 1.00 5.94 H new ATOM 27 N ILE A 2 0.585 3.494 0.992 1.00 0.32 N ATOM 28 CA ILE A 2 1.044 4.648 0.169 1.00 0.34 C ATOM 29 C ILE A 2 1.967 5.517 0.987 1.00 0.30 C ATOM 30 O ILE A 2 2.057 5.373 2.192 1.00 0.19 O ATOM 31 CB ILE A 2 -0.162 5.506 -0.213 1.00 0.33 C ATOM 32 CG1 ILE A 2 -1.131 4.675 -1.039 1.00 0.83 C ATOM 33 CG2 ILE A 2 0.319 6.711 -1.064 1.00 0.60 C ATOM 34 CD1 ILE A 2 -2.420 5.471 -1.247 1.00 1.02 C ATOM 0 H ILE A 2 0.247 3.738 1.923 1.00 0.32 H new ATOM 0 HA ILE A 2 1.553 4.268 -0.717 1.00 0.34 H new ATOM 0 HB ILE A 2 -0.657 5.862 0.690 1.00 0.33 H new ATOM 0 HG12 ILE A 2 -0.685 4.423 -2.001 1.00 0.83 H new ATOM 0 HG13 ILE A 2 -1.347 3.735 -0.532 1.00 0.83 H new ATOM 0 HG21 ILE A 2 -0.537 7.327 -1.339 1.00 0.60 H new ATOM 0 HG22 ILE A 2 1.024 7.308 -0.484 1.00 0.60 H new ATOM 0 HG23 ILE A 2 0.809 6.346 -1.967 1.00 0.60 H new ATOM 0 HD11 ILE A 2 -3.120 4.881 -1.839 1.00 1.02 H new ATOM 0 HD12 ILE A 2 -2.866 5.700 -0.279 1.00 1.02 H new ATOM 0 HD13 ILE A 2 -2.194 6.399 -1.771 1.00 1.02 H new ATOM 46 N CYS A 3 2.638 6.406 0.331 1.00 0.44 N ATOM 47 CA CYS A 3 3.552 7.284 1.090 1.00 0.45 C ATOM 48 C CYS A 3 3.846 8.575 0.346 1.00 0.47 C ATOM 49 O CYS A 3 4.026 8.594 -0.856 1.00 0.73 O ATOM 50 CB CYS A 3 4.873 6.548 1.324 1.00 0.56 C ATOM 51 SG CYS A 3 5.061 5.634 2.877 1.00 0.48 S ATOM 0 H CYS A 3 2.597 6.563 -0.676 1.00 0.44 H new ATOM 0 HA CYS A 3 3.066 7.534 2.033 1.00 0.45 H new ATOM 0 HB2 CYS A 3 5.017 5.847 0.502 1.00 0.56 H new ATOM 0 HB3 CYS A 3 5.680 7.279 1.265 1.00 0.56 H new ATOM 56 N PHE A 4 3.889 9.627 1.100 1.00 0.22 N ATOM 57 CA PHE A 4 4.168 10.958 0.516 1.00 0.20 C ATOM 58 C PHE A 4 5.672 11.170 0.475 1.00 0.28 C ATOM 59 O PHE A 4 6.340 11.023 1.479 1.00 0.67 O ATOM 60 CB PHE A 4 3.519 12.006 1.427 1.00 0.42 C ATOM 61 CG PHE A 4 2.019 12.111 1.123 1.00 0.51 C ATOM 62 CD1 PHE A 4 1.562 12.349 -0.165 1.00 2.78 C ATOM 63 CD2 PHE A 4 1.095 11.881 2.126 1.00 2.06 C ATOM 64 CE1 PHE A 4 0.211 12.338 -0.440 1.00 2.98 C ATOM 65 CE2 PHE A 4 -0.255 11.883 1.839 1.00 1.85 C ATOM 66 CZ PHE A 4 -0.690 12.100 0.564 1.00 0.82 C ATOM 0 H PHE A 4 3.741 9.622 2.109 1.00 0.22 H new ATOM 0 HA PHE A 4 3.770 11.038 -0.496 1.00 0.20 H new ATOM 0 HB2 PHE A 4 3.668 11.734 2.472 1.00 0.42 H new ATOM 0 HB3 PHE A 4 3.997 12.974 1.279 1.00 0.42 H new ATOM 0 HD1 PHE A 4 2.269 12.544 -0.958 1.00 2.78 H new ATOM 0 HD2 PHE A 4 1.431 11.699 3.136 1.00 2.06 H new ATOM 0 HE1 PHE A 4 -0.137 12.517 -1.447 1.00 2.98 H new ATOM 0 HE2 PHE A 4 -0.972 11.712 2.629 1.00 1.85 H new ATOM 0 HZ PHE A 4 -1.748 12.084 0.346 1.00 0.82 H new ATOM 76 N ASN A 5 6.177 11.514 -0.686 1.00 0.19 N ATOM 77 CA ASN A 5 7.652 11.732 -0.802 1.00 0.32 C ATOM 78 C ASN A 5 8.032 13.100 -1.389 1.00 0.15 C ATOM 79 O ASN A 5 8.731 13.169 -2.380 1.00 0.25 O ATOM 80 CB ASN A 5 8.194 10.624 -1.717 1.00 0.70 C ATOM 81 CG ASN A 5 7.166 10.339 -2.814 1.00 1.26 C ATOM 82 OD1 ASN A 5 6.116 9.779 -2.565 1.00 3.24 O ATOM 83 ND2 ASN A 5 7.423 10.710 -4.037 1.00 1.03 N ATOM 0 H ASN A 5 5.642 11.651 -1.544 1.00 0.19 H new ATOM 0 HA ASN A 5 8.081 11.706 0.200 1.00 0.32 H new ATOM 0 HB2 ASN A 5 9.142 10.931 -2.159 1.00 0.70 H new ATOM 0 HB3 ASN A 5 8.389 9.720 -1.140 1.00 0.70 H new ATOM 0 HD21 ASN A 5 6.745 10.530 -4.778 1.00 1.03 H new ATOM 0 HD22 ASN A 5 8.302 11.180 -4.253 1.00 1.03 H new ATOM 90 N HIS A 6 7.564 14.162 -0.770 1.00 0.13 N ATOM 91 CA HIS A 6 7.904 15.527 -1.289 1.00 0.35 C ATOM 92 C HIS A 6 8.784 16.305 -0.276 1.00 0.52 C ATOM 93 O HIS A 6 9.816 15.802 0.109 1.00 1.29 O ATOM 94 CB HIS A 6 6.596 16.266 -1.629 1.00 0.31 C ATOM 95 CG HIS A 6 5.441 15.560 -1.006 1.00 0.30 C ATOM 96 ND1 HIS A 6 4.681 16.029 -0.109 1.00 0.41 N ATOM 97 CD2 HIS A 6 4.943 14.351 -1.318 1.00 0.27 C ATOM 98 CE1 HIS A 6 3.754 15.197 0.150 1.00 0.38 C ATOM 99 NE2 HIS A 6 3.860 14.108 -0.590 1.00 0.32 N ATOM 0 H HIS A 6 6.970 14.143 0.059 1.00 0.13 H new ATOM 0 HA HIS A 6 8.498 15.444 -2.199 1.00 0.35 H new ATOM 0 HB2 HIS A 6 6.644 17.293 -1.268 1.00 0.31 H new ATOM 0 HB3 HIS A 6 6.465 16.314 -2.710 1.00 0.31 H new ATOM 0 HD2 HIS A 6 5.362 13.678 -2.052 1.00 0.27 H new ATOM 0 HE1 HIS A 6 2.978 15.361 0.883 1.00 0.38 H new ATOM 0 HE2 HIS A 6 3.259 13.284 -0.600 1.00 0.32 H new ATOM 107 N GLN A 7 8.381 17.488 0.155 1.00 0.37 N ATOM 108 CA GLN A 7 9.221 18.252 1.127 1.00 0.27 C ATOM 109 C GLN A 7 8.457 19.467 1.670 1.00 0.19 C ATOM 110 O GLN A 7 7.650 20.047 0.974 1.00 0.43 O ATOM 111 CB GLN A 7 10.457 18.782 0.368 1.00 0.76 C ATOM 112 CG GLN A 7 11.729 18.008 0.754 1.00 0.93 C ATOM 113 CD GLN A 7 12.443 18.739 1.889 1.00 1.29 C ATOM 114 OE1 GLN A 7 11.754 19.110 2.931 1.00 1.83 O flip ATOM 115 NE2 GLN A 7 13.634 18.973 1.840 1.00 1.03 N flip ATOM 0 H GLN A 7 7.514 17.947 -0.126 1.00 0.37 H new ATOM 0 HA GLN A 7 9.493 17.597 1.954 1.00 0.27 H new ATOM 0 HB2 GLN A 7 10.290 18.697 -0.706 1.00 0.76 H new ATOM 0 HB3 GLN A 7 10.593 19.841 0.587 1.00 0.76 H new ATOM 0 HG2 GLN A 7 11.472 16.995 1.064 1.00 0.93 H new ATOM 0 HG3 GLN A 7 12.390 17.919 -0.108 1.00 0.93 H new ATOM 0 HE21 GLN A 7 14.177 18.684 1.026 1.00 1.03 H new ATOM 0 HE22 GLN A 7 14.091 19.458 2.612 1.00 1.03 H new ATOM 124 N SER A 8 8.752 19.818 2.901 1.00 0.31 N ATOM 125 CA SER A 8 8.091 20.987 3.576 1.00 0.59 C ATOM 126 C SER A 8 6.750 21.396 2.943 1.00 0.50 C ATOM 127 O SER A 8 5.703 21.061 3.461 1.00 1.24 O ATOM 128 CB SER A 8 9.065 22.179 3.524 1.00 0.99 C ATOM 129 OG SER A 8 10.290 21.604 3.093 1.00 2.88 O ATOM 0 H SER A 8 9.438 19.333 3.480 1.00 0.31 H new ATOM 0 HA SER A 8 7.862 20.687 4.599 1.00 0.59 H new ATOM 0 HB2 SER A 8 8.719 22.947 2.832 1.00 0.99 H new ATOM 0 HB3 SER A 8 9.168 22.653 4.500 1.00 0.99 H new ATOM 0 HG SER A 8 10.975 22.302 3.030 1.00 2.88 H new ATOM 135 N SER A 9 6.797 22.112 1.847 1.00 0.81 N ATOM 136 CA SER A 9 5.521 22.531 1.203 1.00 0.72 C ATOM 137 C SER A 9 5.664 22.633 -0.315 1.00 0.71 C ATOM 138 O SER A 9 6.113 23.630 -0.846 1.00 0.52 O ATOM 139 CB SER A 9 5.130 23.902 1.765 1.00 0.86 C ATOM 140 OG SER A 9 3.855 23.682 2.348 1.00 1.51 O ATOM 0 H SER A 9 7.650 22.419 1.379 1.00 0.81 H new ATOM 0 HA SER A 9 4.757 21.783 1.417 1.00 0.72 H new ATOM 0 HB2 SER A 9 5.852 24.252 2.503 1.00 0.86 H new ATOM 0 HB3 SER A 9 5.085 24.657 0.980 1.00 0.86 H new ATOM 0 HG SER A 9 3.525 24.518 2.739 1.00 1.51 H new ATOM 146 N GLN A 10 5.273 21.584 -0.976 1.00 0.93 N ATOM 147 CA GLN A 10 5.358 21.553 -2.451 1.00 0.94 C ATOM 148 C GLN A 10 4.356 20.509 -2.979 1.00 0.96 C ATOM 149 O GLN A 10 4.038 19.572 -2.273 1.00 0.96 O ATOM 150 CB GLN A 10 6.802 21.140 -2.780 1.00 0.94 C ATOM 151 CG GLN A 10 7.090 19.777 -2.156 1.00 0.93 C ATOM 152 CD GLN A 10 7.253 18.745 -3.272 1.00 1.14 C ATOM 153 OE1 GLN A 10 6.195 18.358 -3.925 1.00 1.34 O flip ATOM 154 NE2 GLN A 10 8.342 18.288 -3.559 1.00 1.31 N flip ATOM 0 H GLN A 10 4.894 20.739 -0.549 1.00 0.93 H new ATOM 0 HA GLN A 10 5.118 22.513 -2.909 1.00 0.94 H new ATOM 0 HB2 GLN A 10 6.943 21.096 -3.860 1.00 0.94 H new ATOM 0 HB3 GLN A 10 7.501 21.883 -2.397 1.00 0.94 H new ATOM 0 HG2 GLN A 10 7.995 19.823 -1.551 1.00 0.93 H new ATOM 0 HG3 GLN A 10 6.276 19.488 -1.491 1.00 0.93 H new ATOM 0 HE21 GLN A 10 9.172 18.590 -3.049 1.00 1.31 H new ATOM 0 HE22 GLN A 10 8.426 17.603 -4.310 1.00 1.31 H new ATOM 163 N PRO A 11 3.861 20.679 -4.200 1.00 0.99 N ATOM 164 CA PRO A 11 2.897 19.731 -4.787 1.00 1.04 C ATOM 165 C PRO A 11 3.140 18.299 -4.313 1.00 0.83 C ATOM 166 O PRO A 11 4.038 17.621 -4.774 1.00 0.95 O ATOM 167 CB PRO A 11 3.122 19.882 -6.303 1.00 1.25 C ATOM 168 CG PRO A 11 3.846 21.241 -6.512 1.00 1.23 C ATOM 169 CD PRO A 11 4.253 21.765 -5.122 1.00 1.03 C ATOM 0 HA PRO A 11 1.869 19.941 -4.491 1.00 1.04 H new ATOM 0 HB2 PRO A 11 3.724 19.059 -6.689 1.00 1.25 H new ATOM 0 HB3 PRO A 11 2.173 19.862 -6.839 1.00 1.25 H new ATOM 0 HG2 PRO A 11 4.723 21.115 -7.147 1.00 1.23 H new ATOM 0 HG3 PRO A 11 3.190 21.952 -7.013 1.00 1.23 H new ATOM 0 HD2 PRO A 11 5.323 21.966 -5.069 1.00 1.03 H new ATOM 0 HD3 PRO A 11 3.741 22.697 -4.881 1.00 1.03 H new ATOM 177 N GLN A 12 2.317 17.879 -3.383 1.00 0.70 N ATOM 178 CA GLN A 12 2.443 16.506 -2.827 1.00 0.58 C ATOM 179 C GLN A 12 2.440 15.425 -3.894 1.00 0.62 C ATOM 180 O GLN A 12 1.606 15.395 -4.776 1.00 0.93 O ATOM 181 CB GLN A 12 1.274 16.251 -1.858 1.00 0.74 C ATOM 182 CG GLN A 12 -0.005 15.900 -2.633 1.00 0.94 C ATOM 183 CD GLN A 12 -0.223 16.921 -3.752 1.00 3.21 C ATOM 184 OE1 GLN A 12 -0.096 18.112 -3.553 1.00 3.43 O ATOM 185 NE2 GLN A 12 -0.549 16.494 -4.942 1.00 4.97 N ATOM 0 H GLN A 12 1.560 18.436 -2.986 1.00 0.70 H new ATOM 0 HA GLN A 12 3.406 16.453 -2.318 1.00 0.58 H new ATOM 0 HB2 GLN A 12 1.529 15.437 -1.179 1.00 0.74 H new ATOM 0 HB3 GLN A 12 1.103 17.136 -1.245 1.00 0.74 H new ATOM 0 HG2 GLN A 12 0.075 14.897 -3.052 1.00 0.94 H new ATOM 0 HG3 GLN A 12 -0.861 15.896 -1.959 1.00 0.94 H new ATOM 0 HE21 GLN A 12 -0.657 15.494 -5.113 1.00 4.97 H new ATOM 0 HE22 GLN A 12 -0.696 17.160 -5.700 1.00 4.97 H new ATOM 194 N THR A 13 3.407 14.568 -3.779 1.00 0.35 N ATOM 195 CA THR A 13 3.549 13.444 -4.731 1.00 0.35 C ATOM 196 C THR A 13 3.502 12.170 -3.908 1.00 0.26 C ATOM 197 O THR A 13 3.727 12.224 -2.717 1.00 0.42 O ATOM 198 CB THR A 13 4.909 13.548 -5.430 1.00 0.34 C ATOM 199 OG1 THR A 13 5.814 13.973 -4.426 1.00 0.48 O ATOM 200 CG2 THR A 13 4.907 14.688 -6.455 1.00 0.48 C ATOM 0 H THR A 13 4.119 14.601 -3.050 1.00 0.35 H new ATOM 0 HA THR A 13 2.763 13.457 -5.486 1.00 0.35 H new ATOM 0 HB THR A 13 5.152 12.601 -5.912 1.00 0.34 H new ATOM 0 HG1 THR A 13 6.712 14.059 -4.810 1.00 0.48 H new ATOM 0 HG21 THR A 13 5.882 14.744 -6.939 1.00 0.48 H new ATOM 0 HG22 THR A 13 4.139 14.501 -7.206 1.00 0.48 H new ATOM 0 HG23 THR A 13 4.698 15.631 -5.950 1.00 0.48 H new ATOM 208 N THR A 14 3.197 11.059 -4.514 1.00 0.72 N ATOM 209 CA THR A 14 3.148 9.813 -3.703 1.00 0.62 C ATOM 210 C THR A 14 3.880 8.674 -4.364 1.00 0.59 C ATOM 211 O THR A 14 4.294 8.746 -5.505 1.00 0.99 O ATOM 212 CB THR A 14 1.693 9.402 -3.502 1.00 0.64 C ATOM 213 OG1 THR A 14 1.238 8.961 -4.770 1.00 1.09 O ATOM 214 CG2 THR A 14 0.852 10.629 -3.180 1.00 0.99 C ATOM 0 H THR A 14 2.985 10.958 -5.507 1.00 0.72 H new ATOM 0 HA THR A 14 3.634 10.023 -2.750 1.00 0.62 H new ATOM 0 HB THR A 14 1.615 8.658 -2.709 1.00 0.64 H new ATOM 0 HG1 THR A 14 0.302 8.680 -4.702 1.00 1.09 H new ATOM 0 HG21 THR A 14 -0.187 10.331 -3.037 1.00 0.99 H new ATOM 0 HG22 THR A 14 1.224 11.096 -2.268 1.00 0.99 H new ATOM 0 HG23 THR A 14 0.915 11.340 -4.004 1.00 0.99 H new ATOM 222 N LYS A 15 4.015 7.643 -3.605 1.00 0.55 N ATOM 223 CA LYS A 15 4.706 6.444 -4.097 1.00 0.60 C ATOM 224 C LYS A 15 4.181 5.229 -3.361 1.00 0.53 C ATOM 225 O LYS A 15 4.122 5.217 -2.142 1.00 0.47 O ATOM 226 CB LYS A 15 6.211 6.599 -3.784 1.00 0.67 C ATOM 227 CG LYS A 15 7.033 6.606 -5.081 1.00 0.78 C ATOM 228 CD LYS A 15 7.259 5.161 -5.559 1.00 2.96 C ATOM 229 CE LYS A 15 8.253 4.424 -4.642 1.00 2.31 C ATOM 230 NZ LYS A 15 9.237 5.359 -4.025 1.00 1.56 N ATOM 0 H LYS A 15 3.670 7.579 -2.647 1.00 0.55 H new ATOM 0 HA LYS A 15 4.542 6.324 -5.168 1.00 0.60 H new ATOM 0 HB2 LYS A 15 6.381 7.525 -3.234 1.00 0.67 H new ATOM 0 HB3 LYS A 15 6.541 5.782 -3.142 1.00 0.67 H new ATOM 0 HG2 LYS A 15 6.512 7.176 -5.850 1.00 0.78 H new ATOM 0 HG3 LYS A 15 7.991 7.098 -4.913 1.00 0.78 H new ATOM 0 HD2 LYS A 15 6.309 4.627 -5.575 1.00 2.96 H new ATOM 0 HD3 LYS A 15 7.638 5.168 -6.581 1.00 2.96 H new ATOM 0 HE2 LYS A 15 7.705 3.903 -3.857 1.00 2.31 H new ATOM 0 HE3 LYS A 15 8.784 3.665 -5.217 1.00 2.31 H new ATOM 0 HZ1 LYS A 15 10.005 4.814 -3.584 1.00 1.56 H new ATOM 0 HZ2 LYS A 15 9.632 5.981 -4.759 1.00 1.56 H new ATOM 0 HZ3 LYS A 15 8.762 5.935 -3.302 1.00 1.56 H new ATOM 244 N THR A 16 3.745 4.255 -4.102 1.00 0.58 N ATOM 245 CA THR A 16 3.229 3.050 -3.435 1.00 0.58 C ATOM 246 C THR A 16 4.412 2.335 -2.816 1.00 0.64 C ATOM 247 O THR A 16 5.288 1.874 -3.521 1.00 0.84 O ATOM 248 CB THR A 16 2.569 2.150 -4.476 1.00 0.64 C ATOM 249 OG1 THR A 16 2.307 2.990 -5.587 1.00 1.52 O ATOM 250 CG2 THR A 16 1.190 1.710 -3.990 1.00 2.40 C ATOM 0 H THR A 16 3.726 4.245 -5.122 1.00 0.58 H new ATOM 0 HA THR A 16 2.494 3.305 -2.671 1.00 0.58 H new ATOM 0 HB THR A 16 3.202 1.287 -4.685 1.00 0.64 H new ATOM 0 HG1 THR A 16 1.881 2.468 -6.298 1.00 1.52 H new ATOM 0 HG21 THR A 16 0.728 1.068 -4.740 1.00 2.40 H new ATOM 0 HG22 THR A 16 1.292 1.160 -3.055 1.00 2.40 H new ATOM 0 HG23 THR A 16 0.564 2.588 -3.828 1.00 2.40 H new ATOM 258 N CYS A 17 4.428 2.271 -1.513 1.00 0.48 N ATOM 259 CA CYS A 17 5.563 1.588 -0.838 1.00 0.51 C ATOM 260 C CYS A 17 5.983 0.340 -1.603 1.00 0.68 C ATOM 261 O CYS A 17 5.170 -0.488 -1.960 1.00 0.80 O ATOM 262 CB CYS A 17 5.154 1.209 0.581 1.00 0.45 C ATOM 263 SG CYS A 17 5.349 2.481 1.856 1.00 0.25 S ATOM 0 H CYS A 17 3.714 2.657 -0.895 1.00 0.48 H new ATOM 0 HA CYS A 17 6.412 2.271 -0.809 1.00 0.51 H new ATOM 0 HB2 CYS A 17 4.108 0.904 0.563 1.00 0.45 H new ATOM 0 HB3 CYS A 17 5.735 0.337 0.880 1.00 0.45 H new ATOM 268 N SER A 18 7.258 0.241 -1.829 1.00 0.70 N ATOM 269 CA SER A 18 7.794 -0.934 -2.574 1.00 0.85 C ATOM 270 C SER A 18 7.891 -2.176 -1.679 1.00 0.81 C ATOM 271 O SER A 18 7.863 -2.071 -0.469 1.00 0.63 O ATOM 272 CB SER A 18 9.195 -0.556 -3.074 1.00 0.90 C ATOM 273 OG SER A 18 9.420 0.741 -2.540 1.00 0.81 O ATOM 0 H SER A 18 7.957 0.922 -1.531 1.00 0.70 H new ATOM 0 HA SER A 18 7.123 -1.178 -3.398 1.00 0.85 H new ATOM 0 HB2 SER A 18 9.946 -1.265 -2.726 1.00 0.90 H new ATOM 0 HB3 SER A 18 9.241 -0.551 -4.163 1.00 0.90 H new ATOM 0 HG SER A 18 10.305 1.059 -2.815 1.00 0.81 H new ATOM 279 N PRO A 19 8.016 -3.340 -2.296 1.00 0.97 N ATOM 280 CA PRO A 19 8.119 -4.598 -1.542 1.00 0.96 C ATOM 281 C PRO A 19 9.139 -4.452 -0.421 1.00 0.80 C ATOM 282 O PRO A 19 10.068 -3.680 -0.531 1.00 0.76 O ATOM 283 CB PRO A 19 8.589 -5.635 -2.578 1.00 1.11 C ATOM 284 CG PRO A 19 8.562 -4.949 -3.969 1.00 1.17 C ATOM 285 CD PRO A 19 8.116 -3.495 -3.763 1.00 1.15 C ATOM 0 HA PRO A 19 7.178 -4.887 -1.074 1.00 0.96 H new ATOM 0 HB2 PRO A 19 9.594 -5.984 -2.342 1.00 1.11 H new ATOM 0 HB3 PRO A 19 7.938 -6.509 -2.569 1.00 1.11 H new ATOM 0 HG2 PRO A 19 9.548 -4.985 -4.432 1.00 1.17 H new ATOM 0 HG3 PRO A 19 7.876 -5.468 -4.638 1.00 1.17 H new ATOM 0 HD2 PRO A 19 8.836 -2.796 -4.187 1.00 1.15 H new ATOM 0 HD3 PRO A 19 7.159 -3.301 -4.248 1.00 1.15 H new ATOM 293 N GLY A 20 8.958 -5.191 0.636 1.00 0.74 N ATOM 294 CA GLY A 20 9.927 -5.077 1.758 1.00 0.56 C ATOM 295 C GLY A 20 9.595 -3.811 2.550 1.00 0.37 C ATOM 296 O GLY A 20 9.712 -3.773 3.759 1.00 0.22 O ATOM 0 H GLY A 20 8.197 -5.856 0.771 1.00 0.74 H new ATOM 0 HA2 GLY A 20 9.868 -5.955 2.402 1.00 0.56 H new ATOM 0 HA3 GLY A 20 10.947 -5.030 1.376 1.00 0.56 H new ATOM 300 N GLU A 21 9.189 -2.797 1.830 1.00 0.59 N ATOM 301 CA GLU A 21 8.833 -1.515 2.474 1.00 0.47 C ATOM 302 C GLU A 21 7.357 -1.522 2.853 1.00 0.44 C ATOM 303 O GLU A 21 6.503 -1.526 1.991 1.00 0.47 O ATOM 304 CB GLU A 21 9.062 -0.400 1.445 1.00 0.53 C ATOM 305 CG GLU A 21 9.822 0.753 2.097 1.00 0.53 C ATOM 306 CD GLU A 21 11.302 0.387 2.213 1.00 0.57 C ATOM 307 OE1 GLU A 21 11.949 0.416 1.178 1.00 1.10 O ATOM 308 OE2 GLU A 21 11.703 0.104 3.328 1.00 0.39 O ATOM 0 H GLU A 21 9.091 -2.811 0.815 1.00 0.59 H new ATOM 0 HA GLU A 21 9.437 -1.363 3.369 1.00 0.47 H new ATOM 0 HB2 GLU A 21 9.626 -0.786 0.596 1.00 0.53 H new ATOM 0 HB3 GLU A 21 8.106 -0.046 1.059 1.00 0.53 H new ATOM 0 HG2 GLU A 21 9.706 1.660 1.504 1.00 0.53 H new ATOM 0 HG3 GLU A 21 9.410 0.962 3.084 1.00 0.53 H new ATOM 315 N SER A 22 7.084 -1.546 4.126 1.00 0.48 N ATOM 316 CA SER A 22 5.668 -1.552 4.576 1.00 0.55 C ATOM 317 C SER A 22 5.459 -0.481 5.633 1.00 0.44 C ATOM 318 O SER A 22 4.653 -0.634 6.530 1.00 0.44 O ATOM 319 CB SER A 22 5.356 -2.922 5.190 1.00 0.68 C ATOM 320 OG SER A 22 6.235 -3.811 4.518 1.00 1.18 O ATOM 0 H SER A 22 7.779 -1.562 4.872 1.00 0.48 H new ATOM 0 HA SER A 22 5.013 -1.355 3.727 1.00 0.55 H new ATOM 0 HB2 SER A 22 5.531 -2.926 6.266 1.00 0.68 H new ATOM 0 HB3 SER A 22 4.313 -3.200 5.036 1.00 0.68 H new ATOM 0 HG SER A 22 6.101 -4.721 4.856 1.00 1.18 H new ATOM 326 N SER A 23 6.194 0.587 5.507 1.00 0.41 N ATOM 327 CA SER A 23 6.054 1.679 6.496 1.00 0.35 C ATOM 328 C SER A 23 6.360 3.034 5.886 1.00 0.34 C ATOM 329 O SER A 23 7.045 3.141 4.890 1.00 0.42 O ATOM 330 CB SER A 23 7.054 1.443 7.629 1.00 0.38 C ATOM 331 OG SER A 23 7.476 2.749 7.995 1.00 0.40 O ATOM 0 H SER A 23 6.878 0.747 4.768 1.00 0.41 H new ATOM 0 HA SER A 23 5.024 1.678 6.853 1.00 0.35 H new ATOM 0 HB2 SER A 23 6.591 0.924 8.468 1.00 0.38 H new ATOM 0 HB3 SER A 23 7.893 0.831 7.299 1.00 0.38 H new ATOM 0 HG SER A 23 8.389 2.710 8.350 1.00 0.40 H new ATOM 337 N CYS A 24 5.845 4.039 6.522 1.00 0.34 N ATOM 338 CA CYS A 24 6.063 5.427 6.043 1.00 0.34 C ATOM 339 C CYS A 24 6.834 6.195 7.096 1.00 0.40 C ATOM 340 O CYS A 24 6.457 6.195 8.248 1.00 0.95 O ATOM 341 CB CYS A 24 4.709 6.110 5.865 1.00 0.30 C ATOM 342 SG CYS A 24 4.349 6.902 4.279 1.00 1.27 S ATOM 0 H CYS A 24 5.275 3.959 7.364 1.00 0.34 H new ATOM 0 HA CYS A 24 6.611 5.407 5.101 1.00 0.34 H new ATOM 0 HB2 CYS A 24 3.934 5.365 6.048 1.00 0.30 H new ATOM 0 HB3 CYS A 24 4.614 6.867 6.644 1.00 0.30 H new ATOM 347 N TYR A 25 7.880 6.843 6.679 1.00 0.34 N ATOM 348 CA TYR A 25 8.692 7.620 7.650 1.00 0.33 C ATOM 349 C TYR A 25 8.550 9.116 7.456 1.00 0.26 C ATOM 350 O TYR A 25 8.610 9.618 6.347 1.00 0.30 O ATOM 351 CB TYR A 25 10.165 7.253 7.458 1.00 0.39 C ATOM 352 CG TYR A 25 10.750 8.037 6.276 1.00 0.35 C ATOM 353 CD1 TYR A 25 11.209 9.330 6.442 1.00 2.41 C ATOM 354 CD2 TYR A 25 10.825 7.460 5.026 1.00 2.40 C ATOM 355 CE1 TYR A 25 11.734 10.031 5.374 1.00 2.38 C ATOM 356 CE2 TYR A 25 11.349 8.161 3.958 1.00 2.44 C ATOM 357 CZ TYR A 25 11.808 9.452 4.124 1.00 0.41 C ATOM 358 OH TYR A 25 12.329 10.155 3.058 1.00 0.50 O ATOM 0 H TYR A 25 8.207 6.869 5.713 1.00 0.34 H new ATOM 0 HA TYR A 25 8.337 7.373 8.650 1.00 0.33 H new ATOM 0 HB2 TYR A 25 10.725 7.476 8.366 1.00 0.39 H new ATOM 0 HB3 TYR A 25 10.261 6.182 7.278 1.00 0.39 H new ATOM 0 HD1 TYR A 25 11.157 9.796 7.415 1.00 2.41 H new ATOM 0 HD2 TYR A 25 10.471 6.450 4.881 1.00 2.40 H new ATOM 0 HE1 TYR A 25 12.089 11.041 5.519 1.00 2.38 H new ATOM 0 HE2 TYR A 25 11.400 7.695 2.985 1.00 2.44 H new ATOM 0 HH TYR A 25 12.389 11.105 3.291 1.00 0.50 H new ATOM 368 N HIS A 26 8.360 9.790 8.557 1.00 0.17 N ATOM 369 CA HIS A 26 8.210 11.260 8.519 1.00 0.14 C ATOM 370 C HIS A 26 9.371 11.872 9.283 1.00 0.15 C ATOM 371 O HIS A 26 9.418 11.808 10.495 1.00 0.19 O ATOM 372 CB HIS A 26 6.911 11.667 9.228 1.00 0.15 C ATOM 373 CG HIS A 26 6.829 13.197 9.254 1.00 0.14 C ATOM 374 ND1 HIS A 26 6.165 13.888 10.085 1.00 0.18 N ATOM 375 CD2 HIS A 26 7.441 14.124 8.433 1.00 0.11 C ATOM 376 CE1 HIS A 26 6.313 15.140 9.851 1.00 0.17 C ATOM 377 NE2 HIS A 26 7.109 15.364 8.819 1.00 0.11 N ATOM 0 H HIS A 26 8.303 9.375 9.487 1.00 0.17 H new ATOM 0 HA HIS A 26 8.189 11.601 7.484 1.00 0.14 H new ATOM 0 HB2 HIS A 26 6.049 11.250 8.707 1.00 0.15 H new ATOM 0 HB3 HIS A 26 6.893 11.270 10.243 1.00 0.15 H new ATOM 0 HD1 HIS A 26 5.593 13.501 10.835 1.00 0.18 H new ATOM 0 HD2 HIS A 26 8.090 13.885 7.604 1.00 0.11 H new ATOM 0 HE1 HIS A 26 5.842 15.921 10.430 1.00 0.17 H new ATOM 385 N LYS A 27 10.286 12.447 8.568 1.00 0.17 N ATOM 386 CA LYS A 27 11.455 13.066 9.238 1.00 0.16 C ATOM 387 C LYS A 27 11.238 14.569 9.377 1.00 0.11 C ATOM 388 O LYS A 27 11.181 15.272 8.395 1.00 0.26 O ATOM 389 CB LYS A 27 12.671 12.787 8.339 1.00 0.20 C ATOM 390 CG LYS A 27 13.965 12.617 9.159 1.00 0.26 C ATOM 391 CD LYS A 27 15.005 11.899 8.278 1.00 0.54 C ATOM 392 CE LYS A 27 16.400 12.503 8.491 1.00 0.77 C ATOM 393 NZ LYS A 27 16.602 13.689 7.612 1.00 1.48 N ATOM 0 H LYS A 27 10.277 12.516 7.550 1.00 0.17 H new ATOM 0 HA LYS A 27 11.603 12.657 10.238 1.00 0.16 H new ATOM 0 HB2 LYS A 27 12.491 11.885 7.754 1.00 0.20 H new ATOM 0 HB3 LYS A 27 12.795 13.607 7.631 1.00 0.20 H new ATOM 0 HG2 LYS A 27 14.343 13.588 9.478 1.00 0.26 H new ATOM 0 HG3 LYS A 27 13.769 12.039 10.062 1.00 0.26 H new ATOM 0 HD2 LYS A 27 15.022 10.836 8.519 1.00 0.54 H new ATOM 0 HD3 LYS A 27 14.722 11.984 7.229 1.00 0.54 H new ATOM 0 HE2 LYS A 27 16.520 12.793 9.535 1.00 0.77 H new ATOM 0 HE3 LYS A 27 17.162 11.753 8.279 1.00 0.77 H new ATOM 0 HZ1 LYS A 27 17.616 13.805 7.413 1.00 1.48 H new ATOM 0 HZ2 LYS A 27 16.088 13.551 6.719 1.00 1.48 H new ATOM 0 HZ3 LYS A 27 16.243 14.540 8.090 1.00 1.48 H new ATOM 407 N GLN A 28 11.110 15.029 10.599 1.00 0.18 N ATOM 408 CA GLN A 28 10.893 16.485 10.821 1.00 0.13 C ATOM 409 C GLN A 28 11.924 17.047 11.787 1.00 0.14 C ATOM 410 O GLN A 28 12.165 16.483 12.834 1.00 0.09 O ATOM 411 CB GLN A 28 9.497 16.673 11.426 1.00 0.17 C ATOM 412 CG GLN A 28 9.327 18.136 11.839 1.00 0.16 C ATOM 413 CD GLN A 28 7.840 18.436 12.040 1.00 0.40 C ATOM 414 OE1 GLN A 28 6.982 17.686 11.625 1.00 0.26 O ATOM 415 NE2 GLN A 28 7.494 19.525 12.672 1.00 0.85 N ATOM 0 H GLN A 28 11.147 14.459 11.444 1.00 0.18 H new ATOM 0 HA GLN A 28 10.987 17.009 9.870 1.00 0.13 H new ATOM 0 HB2 GLN A 28 8.732 16.395 10.701 1.00 0.17 H new ATOM 0 HB3 GLN A 28 9.370 16.021 12.290 1.00 0.17 H new ATOM 0 HG2 GLN A 28 9.877 18.332 12.760 1.00 0.16 H new ATOM 0 HG3 GLN A 28 9.742 18.792 11.074 1.00 0.16 H new ATOM 0 HE21 GLN A 28 8.211 20.160 13.024 1.00 0.85 H new ATOM 0 HE22 GLN A 28 6.507 19.741 12.814 1.00 0.85 H new ATOM 424 N TRP A 29 12.521 18.149 11.419 1.00 0.21 N ATOM 425 CA TRP A 29 13.539 18.746 12.318 1.00 0.26 C ATOM 426 C TRP A 29 13.907 20.162 11.889 1.00 0.28 C ATOM 427 O TRP A 29 13.970 20.463 10.719 1.00 0.16 O ATOM 428 CB TRP A 29 14.777 17.850 12.282 1.00 0.26 C ATOM 429 CG TRP A 29 15.654 18.163 11.059 1.00 0.22 C ATOM 430 CD1 TRP A 29 16.619 19.082 11.051 1.00 0.26 C ATOM 431 CD2 TRP A 29 15.646 17.513 9.893 1.00 0.17 C ATOM 432 NE1 TRP A 29 17.186 18.958 9.860 1.00 0.21 N ATOM 433 CE2 TRP A 29 16.649 18.008 9.075 1.00 0.16 C ATOM 434 CE3 TRP A 29 14.837 16.500 9.428 1.00 0.19 C ATOM 435 CZ2 TRP A 29 16.842 17.498 7.817 1.00 0.17 C ATOM 436 CZ3 TRP A 29 15.033 15.990 8.162 1.00 0.23 C ATOM 437 CH2 TRP A 29 16.035 16.490 7.356 1.00 0.22 C ATOM 0 H TRP A 29 12.349 18.652 10.548 1.00 0.21 H new ATOM 0 HA TRP A 29 13.134 18.812 13.328 1.00 0.26 H new ATOM 0 HB2 TRP A 29 15.357 17.990 13.194 1.00 0.26 H new ATOM 0 HB3 TRP A 29 14.472 16.804 12.256 1.00 0.26 H new ATOM 0 HD1 TRP A 29 16.880 19.773 11.839 1.00 0.26 H new ATOM 0 HE1 TRP A 29 17.970 19.539 9.562 1.00 0.21 H new ATOM 0 HE3 TRP A 29 14.050 16.106 10.054 1.00 0.19 H new ATOM 0 HZ2 TRP A 29 17.629 17.890 7.190 1.00 0.17 H new ATOM 0 HZ3 TRP A 29 14.399 15.195 7.799 1.00 0.23 H new ATOM 0 HH2 TRP A 29 16.183 16.088 6.364 1.00 0.22 H new ATOM 448 N SER A 30 14.140 21.005 12.857 1.00 0.52 N ATOM 449 CA SER A 30 14.504 22.409 12.535 1.00 0.59 C ATOM 450 C SER A 30 16.005 22.557 12.315 1.00 0.58 C ATOM 451 O SER A 30 16.801 21.920 12.975 1.00 0.58 O ATOM 452 CB SER A 30 14.097 23.288 13.720 1.00 0.72 C ATOM 453 OG SER A 30 14.360 24.611 13.275 1.00 0.61 O ATOM 0 H SER A 30 14.094 20.782 13.851 1.00 0.52 H new ATOM 0 HA SER A 30 13.992 22.705 11.620 1.00 0.59 H new ATOM 0 HB2 SER A 30 13.045 23.154 13.973 1.00 0.72 H new ATOM 0 HB3 SER A 30 14.673 23.046 14.613 1.00 0.72 H new ATOM 0 HG SER A 30 13.897 24.768 12.425 1.00 0.61 H new ATOM 459 N ASP A 31 16.361 23.402 11.390 1.00 0.57 N ATOM 460 CA ASP A 31 17.805 23.613 11.106 1.00 0.56 C ATOM 461 C ASP A 31 18.066 25.060 10.706 1.00 0.48 C ATOM 462 O ASP A 31 18.817 25.765 11.351 1.00 1.63 O ATOM 463 CB ASP A 31 18.201 22.698 9.943 1.00 0.68 C ATOM 464 CG ASP A 31 19.726 22.588 9.877 1.00 0.66 C ATOM 465 OD1 ASP A 31 20.284 22.192 10.887 1.00 1.76 O ATOM 466 OD2 ASP A 31 20.246 22.905 8.820 1.00 1.12 O ATOM 0 H ASP A 31 15.718 23.953 10.821 1.00 0.57 H new ATOM 0 HA ASP A 31 18.387 23.387 11.999 1.00 0.56 H new ATOM 0 HB2 ASP A 31 17.760 21.710 10.077 1.00 0.68 H new ATOM 0 HB3 ASP A 31 17.813 23.096 9.005 1.00 0.68 H new ATOM 471 N PHE A 32 17.434 25.472 9.643 1.00 1.08 N ATOM 472 CA PHE A 32 17.618 26.866 9.170 1.00 1.22 C ATOM 473 C PHE A 32 16.333 27.369 8.518 1.00 1.56 C ATOM 474 O PHE A 32 15.805 28.400 8.887 1.00 2.32 O ATOM 475 CB PHE A 32 18.741 26.880 8.126 1.00 1.57 C ATOM 476 CG PHE A 32 18.395 27.896 7.041 1.00 1.94 C ATOM 477 CD1 PHE A 32 18.525 29.250 7.287 1.00 3.78 C ATOM 478 CD2 PHE A 32 17.934 27.475 5.808 1.00 2.52 C ATOM 479 CE1 PHE A 32 18.198 30.171 6.314 1.00 4.75 C ATOM 480 CE2 PHE A 32 17.605 28.397 4.834 1.00 2.60 C ATOM 481 CZ PHE A 32 17.737 29.745 5.088 1.00 3.53 C ATOM 0 H PHE A 32 16.799 24.902 9.084 1.00 1.08 H new ATOM 0 HA PHE A 32 17.868 27.509 10.014 1.00 1.22 H new ATOM 0 HB2 PHE A 32 19.690 27.139 8.596 1.00 1.57 H new ATOM 0 HB3 PHE A 32 18.862 25.889 7.689 1.00 1.57 H new ATOM 0 HD1 PHE A 32 18.885 29.589 8.247 1.00 3.78 H new ATOM 0 HD2 PHE A 32 17.831 26.419 5.605 1.00 2.52 H new ATOM 0 HE1 PHE A 32 18.303 31.227 6.514 1.00 4.75 H new ATOM 0 HE2 PHE A 32 17.244 28.062 3.873 1.00 2.60 H new ATOM 0 HZ PHE A 32 17.479 30.466 4.327 1.00 3.53 H new ATOM 491 N ARG A 33 15.856 26.625 7.557 1.00 1.14 N ATOM 492 CA ARG A 33 14.605 27.033 6.865 1.00 1.41 C ATOM 493 C ARG A 33 13.472 27.196 7.873 1.00 1.32 C ATOM 494 O ARG A 33 12.390 27.630 7.531 1.00 1.71 O ATOM 495 CB ARG A 33 14.215 25.921 5.884 1.00 1.63 C ATOM 496 CG ARG A 33 14.705 26.273 4.477 1.00 1.79 C ATOM 497 CD ARG A 33 14.247 25.187 3.504 1.00 2.08 C ATOM 498 NE ARG A 33 14.581 23.855 4.083 1.00 2.25 N ATOM 499 CZ ARG A 33 15.259 23.004 3.367 1.00 2.69 C ATOM 500 NH1 ARG A 33 16.546 23.170 3.252 1.00 3.56 N ATOM 501 NH2 ARG A 33 14.628 22.011 2.798 1.00 2.59 N ATOM 0 H ARG A 33 16.277 25.758 7.224 1.00 1.14 H new ATOM 0 HA ARG A 33 14.770 27.979 6.349 1.00 1.41 H new ATOM 0 HB2 ARG A 33 14.649 24.973 6.203 1.00 1.63 H new ATOM 0 HB3 ARG A 33 13.133 25.791 5.880 1.00 1.63 H new ATOM 0 HG2 ARG A 33 14.310 27.242 4.172 1.00 1.79 H new ATOM 0 HG3 ARG A 33 15.792 26.354 4.466 1.00 1.79 H new ATOM 0 HD2 ARG A 33 13.174 25.265 3.329 1.00 2.08 H new ATOM 0 HD3 ARG A 33 14.737 25.313 2.539 1.00 2.08 H new ATOM 0 HE ARG A 33 14.282 23.613 5.028 1.00 2.25 H new ATOM 0 HH11 ARG A 33 17.003 23.954 3.718 1.00 3.56 H new ATOM 0 HH12 ARG A 33 17.097 22.516 2.696 1.00 3.56 H new ATOM 0 HH21 ARG A 33 13.620 21.912 2.918 1.00 2.59 H new ATOM 0 HH22 ARG A 33 15.144 21.335 2.234 1.00 2.59 H new ATOM 515 N GLY A 34 13.752 26.835 9.099 1.00 0.96 N ATOM 516 CA GLY A 34 12.717 26.949 10.167 1.00 1.10 C ATOM 517 C GLY A 34 12.257 25.546 10.556 1.00 1.01 C ATOM 518 O GLY A 34 12.416 25.123 11.684 1.00 1.26 O ATOM 0 H GLY A 34 14.652 26.467 9.405 1.00 0.96 H new ATOM 0 HA2 GLY A 34 13.125 27.467 11.035 1.00 1.10 H new ATOM 0 HA3 GLY A 34 11.872 27.539 9.812 1.00 1.10 H new ATOM 522 N THR A 35 11.696 24.854 9.603 1.00 0.74 N ATOM 523 CA THR A 35 11.218 23.480 9.877 1.00 0.68 C ATOM 524 C THR A 35 11.403 22.607 8.639 1.00 0.53 C ATOM 525 O THR A 35 10.676 22.724 7.673 1.00 0.57 O ATOM 526 CB THR A 35 9.730 23.534 10.228 1.00 0.86 C ATOM 527 OG1 THR A 35 9.674 24.004 11.563 1.00 1.56 O ATOM 528 CG2 THR A 35 9.143 22.121 10.288 1.00 0.60 C ATOM 0 H THR A 35 11.550 25.185 8.649 1.00 0.74 H new ATOM 0 HA THR A 35 11.788 23.058 10.704 1.00 0.68 H new ATOM 0 HB THR A 35 9.196 24.142 9.498 1.00 0.86 H new ATOM 0 HG1 THR A 35 8.739 24.063 11.850 1.00 1.56 H new ATOM 0 HG21 THR A 35 8.084 22.177 10.539 1.00 0.60 H new ATOM 0 HG22 THR A 35 9.261 21.637 9.319 1.00 0.60 H new ATOM 0 HG23 THR A 35 9.666 21.542 11.049 1.00 0.60 H new ATOM 536 N ILE A 36 12.382 21.751 8.695 1.00 0.39 N ATOM 537 CA ILE A 36 12.648 20.855 7.542 1.00 0.28 C ATOM 538 C ILE A 36 11.884 19.534 7.697 1.00 0.18 C ATOM 539 O ILE A 36 12.050 18.843 8.683 1.00 0.25 O ATOM 540 CB ILE A 36 14.158 20.609 7.518 1.00 0.23 C ATOM 541 CG1 ILE A 36 14.811 21.643 6.604 1.00 0.35 C ATOM 542 CG2 ILE A 36 14.465 19.204 6.976 1.00 0.19 C ATOM 543 CD1 ILE A 36 16.333 21.581 6.743 1.00 0.32 C ATOM 0 H ILE A 36 13.009 21.634 9.491 1.00 0.39 H new ATOM 0 HA ILE A 36 12.313 21.308 6.609 1.00 0.28 H new ATOM 0 HB ILE A 36 14.548 20.692 8.533 1.00 0.23 H new ATOM 0 HG12 ILE A 36 14.525 21.457 5.569 1.00 0.35 H new ATOM 0 HG13 ILE A 36 14.455 22.641 6.859 1.00 0.35 H new ATOM 0 HG21 ILE A 36 15.543 19.046 6.966 1.00 0.19 H new ATOM 0 HG22 ILE A 36 13.995 18.457 7.615 1.00 0.19 H new ATOM 0 HG23 ILE A 36 14.075 19.112 5.962 1.00 0.19 H new ATOM 0 HD11 ILE A 36 16.789 22.322 6.087 1.00 0.32 H new ATOM 0 HD12 ILE A 36 16.613 21.789 7.776 1.00 0.32 H new ATOM 0 HD13 ILE A 36 16.683 20.587 6.466 1.00 0.32 H new ATOM 555 N ILE A 37 11.064 19.211 6.715 1.00 0.18 N ATOM 556 CA ILE A 37 10.284 17.937 6.796 1.00 0.11 C ATOM 557 C ILE A 37 10.506 17.026 5.597 1.00 0.20 C ATOM 558 O ILE A 37 10.107 17.332 4.491 1.00 0.44 O ATOM 559 CB ILE A 37 8.787 18.251 6.852 1.00 0.11 C ATOM 560 CG1 ILE A 37 8.412 18.759 8.244 1.00 0.13 C ATOM 561 CG2 ILE A 37 8.009 16.944 6.568 1.00 0.13 C ATOM 562 CD1 ILE A 37 7.328 19.831 8.110 1.00 0.20 C ATOM 0 H ILE A 37 10.906 19.769 5.876 1.00 0.18 H new ATOM 0 HA ILE A 37 10.631 17.426 7.694 1.00 0.11 H new ATOM 0 HB ILE A 37 8.542 19.016 6.116 1.00 0.11 H new ATOM 0 HG12 ILE A 37 8.052 17.935 8.861 1.00 0.13 H new ATOM 0 HG13 ILE A 37 9.289 19.171 8.743 1.00 0.13 H new ATOM 0 HG21 ILE A 37 6.938 17.143 6.603 1.00 0.13 H new ATOM 0 HG22 ILE A 37 8.276 16.569 5.580 1.00 0.13 H new ATOM 0 HG23 ILE A 37 8.264 16.198 7.321 1.00 0.13 H new ATOM 0 HD11 ILE A 37 7.055 20.198 9.099 1.00 0.20 H new ATOM 0 HD12 ILE A 37 7.706 20.657 7.508 1.00 0.20 H new ATOM 0 HD13 ILE A 37 6.450 19.402 7.627 1.00 0.20 H new ATOM 574 N GLU A 38 11.142 15.923 5.855 1.00 0.17 N ATOM 575 CA GLU A 38 11.411 14.949 4.775 1.00 0.24 C ATOM 576 C GLU A 38 10.391 13.821 4.920 1.00 0.18 C ATOM 577 O GLU A 38 9.828 13.650 5.983 1.00 0.13 O ATOM 578 CB GLU A 38 12.832 14.410 4.959 1.00 0.30 C ATOM 579 CG GLU A 38 13.658 14.752 3.720 1.00 0.42 C ATOM 580 CD GLU A 38 13.118 13.967 2.522 1.00 0.42 C ATOM 581 OE1 GLU A 38 12.876 12.787 2.715 1.00 1.76 O ATOM 582 OE2 GLU A 38 12.979 14.590 1.483 1.00 2.60 O ATOM 0 H GLU A 38 11.489 15.655 6.776 1.00 0.17 H new ATOM 0 HA GLU A 38 11.329 15.401 3.786 1.00 0.24 H new ATOM 0 HB2 GLU A 38 13.288 14.846 5.848 1.00 0.30 H new ATOM 0 HB3 GLU A 38 12.809 13.331 5.110 1.00 0.30 H new ATOM 0 HG2 GLU A 38 13.610 15.822 3.520 1.00 0.42 H new ATOM 0 HG3 GLU A 38 14.707 14.506 3.888 1.00 0.42 H new ATOM 589 N ARG A 39 10.147 13.073 3.881 1.00 0.23 N ATOM 590 CA ARG A 39 9.146 11.978 4.031 1.00 0.17 C ATOM 591 C ARG A 39 9.289 10.905 2.938 1.00 0.24 C ATOM 592 O ARG A 39 9.940 11.119 1.933 1.00 0.41 O ATOM 593 CB ARG A 39 7.755 12.630 3.934 1.00 0.16 C ATOM 594 CG ARG A 39 7.756 13.679 2.809 1.00 0.41 C ATOM 595 CD ARG A 39 6.331 14.203 2.591 1.00 0.49 C ATOM 596 NE ARG A 39 6.017 15.235 3.623 1.00 0.27 N ATOM 597 CZ ARG A 39 6.301 16.492 3.394 1.00 0.55 C ATOM 598 NH1 ARG A 39 7.000 16.803 2.335 1.00 2.67 N ATOM 599 NH2 ARG A 39 5.869 17.396 4.232 1.00 1.51 N ATOM 0 H ARG A 39 10.580 13.165 2.962 1.00 0.23 H new ATOM 0 HA ARG A 39 9.298 11.475 4.986 1.00 0.17 H new ATOM 0 HB2 ARG A 39 6.999 11.870 3.736 1.00 0.16 H new ATOM 0 HB3 ARG A 39 7.495 13.099 4.883 1.00 0.16 H new ATOM 0 HG2 ARG A 39 8.421 14.503 3.067 1.00 0.41 H new ATOM 0 HG3 ARG A 39 8.137 13.238 1.888 1.00 0.41 H new ATOM 0 HD2 ARG A 39 6.238 14.631 1.593 1.00 0.49 H new ATOM 0 HD3 ARG A 39 5.617 13.382 2.653 1.00 0.49 H new ATOM 0 HE ARG A 39 5.582 14.961 4.504 1.00 0.27 H new ATOM 0 HH11 ARG A 39 7.317 16.070 1.700 1.00 2.67 H new ATOM 0 HH12 ARG A 39 7.229 17.778 2.143 1.00 2.67 H new ATOM 0 HH21 ARG A 39 5.322 17.117 5.046 1.00 1.51 H new ATOM 0 HH22 ARG A 39 6.079 18.381 4.072 1.00 1.51 H new ATOM 613 N GLY A 40 8.675 9.763 3.162 1.00 0.13 N ATOM 614 CA GLY A 40 8.760 8.656 2.146 1.00 0.16 C ATOM 615 C GLY A 40 8.677 7.273 2.820 1.00 0.17 C ATOM 616 O GLY A 40 8.441 7.179 4.006 1.00 0.15 O ATOM 0 H GLY A 40 8.125 9.550 3.994 1.00 0.13 H new ATOM 0 HA2 GLY A 40 7.951 8.760 1.423 1.00 0.16 H new ATOM 0 HA3 GLY A 40 9.695 8.738 1.592 1.00 0.16 H new ATOM 620 N CYS A 41 8.851 6.225 2.037 1.00 0.24 N ATOM 621 CA CYS A 41 8.788 4.843 2.617 1.00 0.23 C ATOM 622 C CYS A 41 10.189 4.254 2.799 1.00 0.31 C ATOM 623 O CYS A 41 10.932 4.145 1.846 1.00 0.69 O ATOM 624 CB CYS A 41 8.029 3.915 1.646 1.00 0.24 C ATOM 625 SG CYS A 41 7.311 2.400 2.334 1.00 0.23 S ATOM 0 H CYS A 41 9.032 6.269 1.034 1.00 0.24 H new ATOM 0 HA CYS A 41 8.287 4.913 3.583 1.00 0.23 H new ATOM 0 HB2 CYS A 41 7.225 4.491 1.188 1.00 0.24 H new ATOM 0 HB3 CYS A 41 8.713 3.631 0.847 1.00 0.24 H new ATOM 630 N GLY A 42 10.521 3.874 4.015 1.00 0.34 N ATOM 631 CA GLY A 42 11.886 3.285 4.248 1.00 0.44 C ATOM 632 C GLY A 42 12.631 3.951 5.412 1.00 0.35 C ATOM 633 O GLY A 42 13.717 4.461 5.224 1.00 0.34 O ATOM 0 H GLY A 42 9.923 3.943 4.838 1.00 0.34 H new ATOM 0 HA2 GLY A 42 11.787 2.218 4.449 1.00 0.44 H new ATOM 0 HA3 GLY A 42 12.479 3.384 3.339 1.00 0.44 H new ATOM 637 N CYS A 43 12.043 3.900 6.584 1.00 0.33 N ATOM 638 CA CYS A 43 12.678 4.514 7.799 1.00 0.32 C ATOM 639 C CYS A 43 14.218 4.538 7.727 1.00 0.34 C ATOM 640 O CYS A 43 14.859 3.575 8.100 1.00 0.38 O ATOM 641 CB CYS A 43 12.288 3.641 8.998 1.00 0.38 C ATOM 642 SG CYS A 43 10.524 3.456 9.357 1.00 0.38 S ATOM 0 H CYS A 43 11.141 3.455 6.754 1.00 0.33 H new ATOM 0 HA CYS A 43 12.333 5.545 7.878 1.00 0.32 H new ATOM 0 HB2 CYS A 43 12.705 2.647 8.840 1.00 0.38 H new ATOM 0 HB3 CYS A 43 12.771 4.052 9.885 1.00 0.38 H new ATOM 647 N PRO A 44 14.794 5.632 7.251 1.00 0.32 N ATOM 648 CA PRO A 44 16.259 5.748 7.145 1.00 0.33 C ATOM 649 C PRO A 44 16.881 6.105 8.496 1.00 0.36 C ATOM 650 O PRO A 44 16.194 6.189 9.495 1.00 0.37 O ATOM 651 CB PRO A 44 16.480 6.923 6.179 1.00 0.33 C ATOM 652 CG PRO A 44 15.117 7.645 6.007 1.00 0.31 C ATOM 653 CD PRO A 44 14.057 6.815 6.749 1.00 0.31 C ATOM 0 HA PRO A 44 16.710 4.813 6.813 1.00 0.33 H new ATOM 0 HB2 PRO A 44 17.230 7.608 6.573 1.00 0.33 H new ATOM 0 HB3 PRO A 44 16.849 6.565 5.218 1.00 0.33 H new ATOM 0 HG2 PRO A 44 15.165 8.656 6.412 1.00 0.31 H new ATOM 0 HG3 PRO A 44 14.862 7.736 4.951 1.00 0.31 H new ATOM 0 HD2 PRO A 44 13.611 7.381 7.567 1.00 0.31 H new ATOM 0 HD3 PRO A 44 13.245 6.523 6.084 1.00 0.31 H new ATOM 661 N THR A 45 18.171 6.307 8.499 1.00 0.37 N ATOM 662 CA THR A 45 18.856 6.662 9.766 1.00 0.42 C ATOM 663 C THR A 45 18.878 8.171 9.963 1.00 0.37 C ATOM 664 O THR A 45 18.853 8.925 9.009 1.00 0.38 O ATOM 665 CB THR A 45 20.295 6.160 9.675 1.00 0.49 C ATOM 666 OG1 THR A 45 20.282 5.161 8.671 1.00 0.29 O ATOM 667 CG2 THR A 45 20.686 5.416 10.948 1.00 0.73 C ATOM 0 H THR A 45 18.775 6.241 7.680 1.00 0.37 H new ATOM 0 HA THR A 45 18.327 6.209 10.604 1.00 0.42 H new ATOM 0 HB THR A 45 20.969 6.998 9.495 1.00 0.49 H new ATOM 0 HG1 THR A 45 20.630 5.534 7.834 1.00 0.29 H new ATOM 0 HG21 THR A 45 21.715 5.066 10.864 1.00 0.73 H new ATOM 0 HG22 THR A 45 20.600 6.087 11.803 1.00 0.73 H new ATOM 0 HG23 THR A 45 20.023 4.562 11.089 1.00 0.73 H new ATOM 675 N VAL A 46 18.925 8.583 11.201 1.00 0.32 N ATOM 676 CA VAL A 46 18.949 10.038 11.490 1.00 0.27 C ATOM 677 C VAL A 46 19.902 10.350 12.638 1.00 0.19 C ATOM 678 O VAL A 46 20.428 9.459 13.276 1.00 0.11 O ATOM 679 CB VAL A 46 17.536 10.464 11.897 1.00 0.31 C ATOM 680 CG1 VAL A 46 16.541 9.967 10.852 1.00 0.39 C ATOM 681 CG2 VAL A 46 17.198 9.834 13.245 1.00 0.31 C ATOM 0 H VAL A 46 18.948 7.975 12.019 1.00 0.32 H new ATOM 0 HA VAL A 46 19.287 10.574 10.603 1.00 0.27 H new ATOM 0 HB VAL A 46 17.483 11.550 11.969 1.00 0.31 H new ATOM 0 HG11 VAL A 46 15.533 10.268 11.137 1.00 0.39 H new ATOM 0 HG12 VAL A 46 16.787 10.398 9.881 1.00 0.39 H new ATOM 0 HG13 VAL A 46 16.591 8.880 10.790 1.00 0.39 H new ATOM 0 HG21 VAL A 46 16.193 10.132 13.544 1.00 0.31 H new ATOM 0 HG22 VAL A 46 17.245 8.748 13.161 1.00 0.31 H new ATOM 0 HG23 VAL A 46 17.914 10.172 13.994 1.00 0.31 H new ATOM 691 N LYS A 47 20.099 11.617 12.873 1.00 0.30 N ATOM 692 CA LYS A 47 21.012 12.031 13.974 1.00 0.24 C ATOM 693 C LYS A 47 20.190 12.431 15.209 1.00 0.23 C ATOM 694 O LYS A 47 19.089 12.925 15.071 1.00 0.29 O ATOM 695 CB LYS A 47 21.798 13.263 13.493 1.00 0.22 C ATOM 696 CG LYS A 47 22.573 12.910 12.221 1.00 0.51 C ATOM 697 CD LYS A 47 23.196 14.185 11.647 1.00 0.58 C ATOM 698 CE LYS A 47 24.593 13.870 11.111 1.00 0.78 C ATOM 699 NZ LYS A 47 24.563 12.651 10.253 1.00 0.75 N ATOM 0 H LYS A 47 19.669 12.381 12.352 1.00 0.30 H new ATOM 0 HA LYS A 47 21.680 11.210 14.234 1.00 0.24 H new ATOM 0 HB2 LYS A 47 21.115 14.090 13.298 1.00 0.22 H new ATOM 0 HB3 LYS A 47 22.486 13.595 14.270 1.00 0.22 H new ATOM 0 HG2 LYS A 47 23.350 12.179 12.444 1.00 0.51 H new ATOM 0 HG3 LYS A 47 21.907 12.454 11.489 1.00 0.51 H new ATOM 0 HD2 LYS A 47 22.569 14.582 10.849 1.00 0.58 H new ATOM 0 HD3 LYS A 47 23.255 14.953 12.418 1.00 0.58 H new ATOM 0 HE2 LYS A 47 24.967 14.717 10.536 1.00 0.78 H new ATOM 0 HE3 LYS A 47 25.282 13.720 11.942 1.00 0.78 H new ATOM 0 HZ1 LYS A 47 25.280 12.735 9.505 1.00 0.75 H new ATOM 0 HZ2 LYS A 47 24.765 11.812 10.834 1.00 0.75 H new ATOM 0 HZ3 LYS A 47 23.622 12.554 9.821 1.00 0.75 H new ATOM 713 N PRO A 48 20.724 12.222 16.400 1.00 0.19 N ATOM 714 CA PRO A 48 19.992 12.582 17.619 1.00 0.28 C ATOM 715 C PRO A 48 19.493 14.022 17.527 1.00 0.29 C ATOM 716 O PRO A 48 20.239 14.913 17.176 1.00 0.45 O ATOM 717 CB PRO A 48 21.019 12.437 18.754 1.00 0.29 C ATOM 718 CG PRO A 48 22.325 11.879 18.133 1.00 0.21 C ATOM 719 CD PRO A 48 22.072 11.661 16.635 1.00 0.13 C ATOM 0 HA PRO A 48 19.116 11.953 17.779 1.00 0.28 H new ATOM 0 HB2 PRO A 48 21.202 13.400 19.230 1.00 0.29 H new ATOM 0 HB3 PRO A 48 20.644 11.765 19.526 1.00 0.29 H new ATOM 0 HG2 PRO A 48 23.149 12.576 18.284 1.00 0.21 H new ATOM 0 HG3 PRO A 48 22.608 10.942 18.614 1.00 0.21 H new ATOM 0 HD2 PRO A 48 22.823 12.166 16.028 1.00 0.13 H new ATOM 0 HD3 PRO A 48 22.112 10.603 16.376 1.00 0.13 H new ATOM 727 N GLY A 49 18.242 14.214 17.842 1.00 0.15 N ATOM 728 CA GLY A 49 17.656 15.584 17.782 1.00 0.14 C ATOM 729 C GLY A 49 16.555 15.599 16.723 1.00 0.14 C ATOM 730 O GLY A 49 15.510 16.192 16.909 1.00 0.17 O ATOM 0 H GLY A 49 17.599 13.480 18.139 1.00 0.15 H new ATOM 0 HA2 GLY A 49 17.250 15.864 18.754 1.00 0.14 H new ATOM 0 HA3 GLY A 49 18.427 16.314 17.536 1.00 0.14 H new ATOM 734 N ILE A 50 16.822 14.935 15.628 1.00 0.15 N ATOM 735 CA ILE A 50 15.819 14.883 14.538 1.00 0.16 C ATOM 736 C ILE A 50 14.675 13.969 14.967 1.00 0.14 C ATOM 737 O ILE A 50 14.907 12.881 15.454 1.00 0.20 O ATOM 738 CB ILE A 50 16.516 14.322 13.296 1.00 0.15 C ATOM 739 CG1 ILE A 50 17.757 15.167 13.004 1.00 0.23 C ATOM 740 CG2 ILE A 50 15.566 14.420 12.095 1.00 0.23 C ATOM 741 CD1 ILE A 50 18.367 14.755 11.662 1.00 0.27 C ATOM 0 H ILE A 50 17.690 14.430 15.447 1.00 0.15 H new ATOM 0 HA ILE A 50 15.413 15.871 14.320 1.00 0.16 H new ATOM 0 HB ILE A 50 16.794 13.282 13.468 1.00 0.15 H new ATOM 0 HG12 ILE A 50 17.491 16.224 12.983 1.00 0.23 H new ATOM 0 HG13 ILE A 50 18.490 15.039 13.801 1.00 0.23 H new ATOM 0 HG21 ILE A 50 16.059 14.021 11.208 1.00 0.23 H new ATOM 0 HG22 ILE A 50 14.663 13.845 12.298 1.00 0.23 H new ATOM 0 HG23 ILE A 50 15.301 15.464 11.925 1.00 0.23 H new ATOM 0 HD11 ILE A 50 19.250 15.362 11.462 1.00 0.27 H new ATOM 0 HD12 ILE A 50 18.650 13.703 11.699 1.00 0.27 H new ATOM 0 HD13 ILE A 50 17.636 14.906 10.868 1.00 0.27 H new ATOM 753 N LYS A 51 13.464 14.421 14.777 1.00 0.27 N ATOM 754 CA LYS A 51 12.306 13.579 15.182 1.00 0.40 C ATOM 755 C LYS A 51 11.728 12.775 14.027 1.00 0.53 C ATOM 756 O LYS A 51 11.101 13.314 13.135 1.00 1.09 O ATOM 757 CB LYS A 51 11.213 14.505 15.731 1.00 0.57 C ATOM 758 CG LYS A 51 10.933 14.144 17.196 1.00 0.74 C ATOM 759 CD LYS A 51 12.201 14.365 18.029 1.00 2.57 C ATOM 760 CE LYS A 51 11.821 15.028 19.354 1.00 2.10 C ATOM 761 NZ LYS A 51 11.389 16.437 19.132 1.00 0.08 N ATOM 0 H LYS A 51 13.230 15.324 14.365 1.00 0.27 H new ATOM 0 HA LYS A 51 12.655 12.867 15.930 1.00 0.40 H new ATOM 0 HB2 LYS A 51 11.529 15.545 15.655 1.00 0.57 H new ATOM 0 HB3 LYS A 51 10.303 14.404 15.139 1.00 0.57 H new ATOM 0 HG2 LYS A 51 10.119 14.757 17.583 1.00 0.74 H new ATOM 0 HG3 LYS A 51 10.613 13.105 17.271 1.00 0.74 H new ATOM 0 HD2 LYS A 51 12.700 13.414 18.214 1.00 2.57 H new ATOM 0 HD3 LYS A 51 12.905 14.993 17.483 1.00 2.57 H new ATOM 0 HE2 LYS A 51 11.017 14.466 19.830 1.00 2.10 H new ATOM 0 HE3 LYS A 51 12.672 15.006 20.035 1.00 2.10 H new ATOM 0 HZ1 LYS A 51 11.557 16.992 19.996 1.00 0.08 H new ATOM 0 HZ2 LYS A 51 11.933 16.847 18.346 1.00 0.08 H new ATOM 0 HZ3 LYS A 51 10.376 16.457 18.899 1.00 0.08 H new ATOM 775 N LEU A 52 11.956 11.490 14.076 1.00 0.46 N ATOM 776 CA LEU A 52 11.437 10.601 13.009 1.00 0.43 C ATOM 777 C LEU A 52 10.212 9.866 13.536 1.00 0.53 C ATOM 778 O LEU A 52 10.182 9.450 14.679 1.00 1.13 O ATOM 779 CB LEU A 52 12.518 9.574 12.642 1.00 0.34 C ATOM 780 CG LEU A 52 12.033 8.707 11.463 1.00 0.44 C ATOM 781 CD1 LEU A 52 12.800 9.078 10.192 1.00 1.00 C ATOM 782 CD2 LEU A 52 12.276 7.230 11.783 1.00 1.07 C ATOM 0 H LEU A 52 12.482 11.021 14.813 1.00 0.46 H new ATOM 0 HA LEU A 52 11.172 11.188 12.130 1.00 0.43 H new ATOM 0 HB2 LEU A 52 13.443 10.085 12.374 1.00 0.34 H new ATOM 0 HB3 LEU A 52 12.741 8.943 13.502 1.00 0.34 H new ATOM 0 HG LEU A 52 10.969 8.882 11.307 1.00 0.44 H new ATOM 0 HD11 LEU A 52 12.452 8.461 9.364 1.00 1.00 H new ATOM 0 HD12 LEU A 52 12.630 10.129 9.958 1.00 1.00 H new ATOM 0 HD13 LEU A 52 13.865 8.909 10.347 1.00 1.00 H new ATOM 0 HD21 LEU A 52 11.933 6.616 10.950 1.00 1.07 H new ATOM 0 HD22 LEU A 52 13.341 7.063 11.943 1.00 1.07 H new ATOM 0 HD23 LEU A 52 11.727 6.958 12.684 1.00 1.07 H new ATOM 794 N SER A 53 9.235 9.716 12.692 1.00 0.38 N ATOM 795 CA SER A 53 7.995 9.012 13.115 1.00 0.35 C ATOM 796 C SER A 53 7.567 8.003 12.058 1.00 0.28 C ATOM 797 O SER A 53 7.004 8.364 11.045 1.00 0.13 O ATOM 798 CB SER A 53 6.887 10.057 13.287 1.00 0.38 C ATOM 799 OG SER A 53 6.997 10.460 14.645 1.00 0.82 O ATOM 0 H SER A 53 9.240 10.049 11.728 1.00 0.38 H new ATOM 0 HA SER A 53 8.179 8.481 14.049 1.00 0.35 H new ATOM 0 HB2 SER A 53 7.025 10.899 12.609 1.00 0.38 H new ATOM 0 HB3 SER A 53 5.905 9.635 13.075 1.00 0.38 H new ATOM 0 HG SER A 53 6.317 11.138 14.841 1.00 0.82 H new ATOM 805 N CYS A 54 7.843 6.754 12.320 1.00 0.41 N ATOM 806 CA CYS A 54 7.461 5.702 11.342 1.00 0.36 C ATOM 807 C CYS A 54 6.129 5.064 11.711 1.00 0.36 C ATOM 808 O CYS A 54 5.804 4.923 12.873 1.00 0.37 O ATOM 809 CB CYS A 54 8.547 4.624 11.339 1.00 0.42 C ATOM 810 SG CYS A 54 10.107 5.044 10.529 1.00 0.51 S ATOM 0 H CYS A 54 8.312 6.421 13.162 1.00 0.41 H new ATOM 0 HA CYS A 54 7.360 6.158 10.357 1.00 0.36 H new ATOM 0 HB2 CYS A 54 8.762 4.355 12.373 1.00 0.42 H new ATOM 0 HB3 CYS A 54 8.142 3.735 10.856 1.00 0.42 H new ATOM 815 N CYS A 55 5.382 4.693 10.709 1.00 0.43 N ATOM 816 CA CYS A 55 4.067 4.062 10.978 1.00 0.46 C ATOM 817 C CYS A 55 3.690 3.097 9.859 1.00 0.38 C ATOM 818 O CYS A 55 4.230 3.164 8.771 1.00 0.82 O ATOM 819 CB CYS A 55 3.013 5.174 11.054 1.00 0.47 C ATOM 820 SG CYS A 55 3.603 6.883 10.969 1.00 0.62 S ATOM 0 H CYS A 55 5.625 4.800 9.724 1.00 0.43 H new ATOM 0 HA CYS A 55 4.118 3.503 11.912 1.00 0.46 H new ATOM 0 HB2 CYS A 55 2.302 5.022 10.242 1.00 0.47 H new ATOM 0 HB3 CYS A 55 2.462 5.053 11.987 1.00 0.47 H new ATOM 825 N GLU A 56 2.774 2.215 10.155 1.00 0.22 N ATOM 826 CA GLU A 56 2.335 1.226 9.133 1.00 0.33 C ATOM 827 C GLU A 56 0.941 1.567 8.635 1.00 0.37 C ATOM 828 O GLU A 56 0.215 0.714 8.165 1.00 0.44 O ATOM 829 CB GLU A 56 2.301 -0.151 9.793 1.00 0.34 C ATOM 830 CG GLU A 56 3.612 -0.358 10.543 1.00 0.35 C ATOM 831 CD GLU A 56 3.359 -0.250 12.048 1.00 1.86 C ATOM 832 OE1 GLU A 56 2.764 0.746 12.427 1.00 3.93 O ATOM 833 OE2 GLU A 56 3.777 -1.167 12.736 1.00 1.96 O ATOM 0 H GLU A 56 2.311 2.138 11.061 1.00 0.22 H new ATOM 0 HA GLU A 56 3.024 1.239 8.288 1.00 0.33 H new ATOM 0 HB2 GLU A 56 1.457 -0.222 10.479 1.00 0.34 H new ATOM 0 HB3 GLU A 56 2.167 -0.929 9.041 1.00 0.34 H new ATOM 0 HG2 GLU A 56 4.031 -1.335 10.303 1.00 0.35 H new ATOM 0 HG3 GLU A 56 4.344 0.388 10.232 1.00 0.35 H new ATOM 840 N SER A 57 0.605 2.817 8.757 1.00 0.51 N ATOM 841 CA SER A 57 -0.737 3.274 8.304 1.00 0.66 C ATOM 842 C SER A 57 -0.644 3.995 6.960 1.00 0.64 C ATOM 843 O SER A 57 0.425 4.375 6.525 1.00 0.45 O ATOM 844 CB SER A 57 -1.291 4.244 9.354 1.00 0.66 C ATOM 845 OG SER A 57 -2.673 3.921 9.431 1.00 0.92 O ATOM 0 H SER A 57 1.201 3.544 9.151 1.00 0.51 H new ATOM 0 HA SER A 57 -1.389 2.409 8.185 1.00 0.66 H new ATOM 0 HB2 SER A 57 -0.797 4.113 10.317 1.00 0.66 H new ATOM 0 HB3 SER A 57 -1.140 5.282 9.057 1.00 0.66 H new ATOM 0 HG SER A 57 -3.108 4.501 10.090 1.00 0.92 H new ATOM 851 N GLU A 58 -1.774 4.167 6.329 1.00 1.39 N ATOM 852 CA GLU A 58 -1.789 4.858 5.012 1.00 1.45 C ATOM 853 C GLU A 58 -1.255 6.289 5.119 1.00 0.92 C ATOM 854 O GLU A 58 -1.680 7.036 5.975 1.00 1.02 O ATOM 855 CB GLU A 58 -3.248 4.919 4.535 1.00 2.11 C ATOM 856 CG GLU A 58 -3.484 3.836 3.482 1.00 0.74 C ATOM 857 CD GLU A 58 -4.979 3.767 3.159 1.00 0.87 C ATOM 858 OE1 GLU A 58 -5.707 4.499 3.809 1.00 0.69 O ATOM 859 OE2 GLU A 58 -5.309 2.988 2.279 1.00 1.49 O ATOM 0 H GLU A 58 -2.685 3.859 6.669 1.00 1.39 H new ATOM 0 HA GLU A 58 -1.153 4.309 4.318 1.00 1.45 H new ATOM 0 HB2 GLU A 58 -3.924 4.775 5.378 1.00 2.11 H new ATOM 0 HB3 GLU A 58 -3.465 5.902 4.117 1.00 2.11 H new ATOM 0 HG2 GLU A 58 -2.914 4.059 2.580 1.00 0.74 H new ATOM 0 HG3 GLU A 58 -3.134 2.871 3.850 1.00 0.74 H new ATOM 866 N VAL A 59 -0.330 6.629 4.242 1.00 0.59 N ATOM 867 CA VAL A 59 0.266 8.001 4.247 1.00 0.52 C ATOM 868 C VAL A 59 0.278 8.640 5.638 1.00 0.50 C ATOM 869 O VAL A 59 -0.603 9.399 5.990 1.00 0.89 O ATOM 870 CB VAL A 59 -0.548 8.876 3.280 1.00 0.81 C ATOM 871 CG1 VAL A 59 -0.198 8.487 1.837 1.00 0.95 C ATOM 872 CG2 VAL A 59 -2.051 8.669 3.500 1.00 1.01 C ATOM 0 H VAL A 59 0.036 6.007 3.521 1.00 0.59 H new ATOM 0 HA VAL A 59 1.307 7.922 3.934 1.00 0.52 H new ATOM 0 HB VAL A 59 -0.304 9.923 3.463 1.00 0.81 H new ATOM 0 HG11 VAL A 59 -0.772 9.103 1.145 1.00 0.95 H new ATOM 0 HG12 VAL A 59 0.867 8.644 1.666 1.00 0.95 H new ATOM 0 HG13 VAL A 59 -0.441 7.437 1.674 1.00 0.95 H new ATOM 0 HG21 VAL A 59 -2.610 9.297 2.806 1.00 1.01 H new ATOM 0 HG22 VAL A 59 -2.303 7.623 3.327 1.00 1.01 H new ATOM 0 HG23 VAL A 59 -2.310 8.940 4.524 1.00 1.01 H new ATOM 882 N CYS A 60 1.298 8.320 6.395 1.00 0.57 N ATOM 883 CA CYS A 60 1.416 8.884 7.770 1.00 0.48 C ATOM 884 C CYS A 60 2.543 9.914 7.827 1.00 0.29 C ATOM 885 O CYS A 60 3.118 10.158 8.869 1.00 0.35 O ATOM 886 CB CYS A 60 1.748 7.736 8.736 1.00 0.66 C ATOM 887 SG CYS A 60 3.497 7.352 9.007 1.00 0.64 S ATOM 0 H CYS A 60 2.053 7.692 6.118 1.00 0.57 H new ATOM 0 HA CYS A 60 0.479 9.368 8.045 1.00 0.48 H new ATOM 0 HB2 CYS A 60 1.301 7.969 9.702 1.00 0.66 H new ATOM 0 HB3 CYS A 60 1.259 6.834 8.368 1.00 0.66 H new ATOM 892 N ASN A 61 2.833 10.497 6.697 1.00 0.19 N ATOM 893 CA ASN A 61 3.915 11.516 6.641 1.00 0.21 C ATOM 894 C ASN A 61 3.526 12.654 5.720 1.00 0.38 C ATOM 895 O ASN A 61 3.760 12.606 4.536 1.00 0.52 O ATOM 896 CB ASN A 61 5.160 10.866 6.063 1.00 0.33 C ATOM 897 CG ASN A 61 4.807 10.199 4.733 1.00 0.55 C ATOM 898 OD1 ASN A 61 3.679 10.247 4.283 1.00 1.43 O ATOM 899 ND2 ASN A 61 5.736 9.566 4.074 1.00 0.25 N ATOM 0 H ASN A 61 2.366 10.311 5.810 1.00 0.19 H new ATOM 0 HA ASN A 61 4.089 11.899 7.647 1.00 0.21 H new ATOM 0 HB2 ASN A 61 5.939 11.614 5.913 1.00 0.33 H new ATOM 0 HB3 ASN A 61 5.556 10.128 6.760 1.00 0.33 H new ATOM 0 HD21 ASN A 61 5.514 9.115 3.186 1.00 0.25 H new ATOM 0 HD22 ASN A 61 6.685 9.522 4.446 1.00 0.25 H new ATOM 906 N ASN A 62 2.958 13.660 6.288 1.00 0.41 N ATOM 907 CA ASN A 62 2.543 14.818 5.457 1.00 0.62 C ATOM 908 C ASN A 62 3.631 15.889 5.434 1.00 0.77 C ATOM 909 O ASN A 62 3.338 16.950 4.907 1.00 2.88 O ATOM 910 CB ASN A 62 1.259 15.416 6.049 1.00 0.62 C ATOM 911 CG ASN A 62 1.474 15.726 7.531 1.00 2.23 C ATOM 912 OD1 ASN A 62 1.721 14.744 8.355 1.00 4.09 O flip ATOM 913 ND2 ASN A 62 1.413 16.863 7.954 1.00 2.43 N flip ATOM 914 OXT ASN A 62 4.697 15.587 5.945 1.00 1.57 O ATOM 0 H ASN A 62 2.760 13.739 7.285 1.00 0.41 H new ATOM 0 HA ASN A 62 2.372 14.477 4.436 1.00 0.62 H new ATOM 0 HB2 ASN A 62 0.988 16.325 5.512 1.00 0.62 H new ATOM 0 HB3 ASN A 62 0.431 14.717 5.930 1.00 0.62 H new ATOM 0 HD21 ASN A 62 1.220 17.635 7.316 1.00 2.43 H new ATOM 0 HD22 ASN A 62 1.554 17.046 8.947 1.00 2.43 H new TER 921 ASN A 62