USER MOD reduce.3.24.130724 H: found=0, std=0, add=874, rem=0, adj=32 USER MOD reduce.3.24.130724 removed 871 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 110 LYS NZ :NH3+ 178:sc= 1.63 (180deg=0.426) USER MOD Set 1.2: A 123 ASN : amide:sc= 1.4 K(o=3,f=-6.3!) USER MOD Set 2.1: A 49 HIS : no HD1:sc= -0.124 K(o=-5.2,f=-6.6!) USER MOD Set 2.2: A 113 CYS SG : rot -138:sc= -1.02! USER MOD Set 2.3: A 118 HIS : no HD1:sc= -0.717 K(o=-5.2,f=-5.7) USER MOD Set 2.4: A 122 MET CE :methyl 177:sc= -3.3! (180deg=-2.08) USER MOD Set 3.1: A 50 ASN : amide:sc= 0.687 K(o=2.4,f=-9.6!) USER MOD Set 3.2: A 114 THR OG1 : rot 139:sc= 1.75 USER MOD Set 4.1: A 42 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.75) USER MOD Set 4.2: A 46 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 13 ASN : amide:sc= -0.459 K(o=-0.77,f=-11!) USER MOD Set 5.2: A 17 GLN : amide:sc= -0.309! K(o=-0.77!,f=-11) USER MOD Set 6.1: A 6 CYS SG : rot -70:sc= 1.57 USER MOD Set 6.2: A 29 CYS SG : rot -111:sc= -0.431! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= -0.0349 X(o=-0.035,f=-0.21) USER MOD Single : A 16 MET CE :methyl 157:sc= -0.134 (180deg=-0.668) USER MOD Single : A 19 ASN : amide:sc= 0.586 K(o=0.59,f=-7.8!) USER MOD Single : A 20 THR OG1 : rot -126:sc= 0.279 USER MOD Single : A 21 LYS NZ :NH3+ -147:sc= 1.05 (180deg=-0.537) USER MOD Single : A 24 GLN : amide:sc= 0.966 K(o=0.97,f=-0.45) USER MOD Single : A 26 SER OG : rot 170:sc= -0.0731 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0204) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= 2.22 (180deg=1.55) USER MOD Single : A 38 HIS : no HE2:sc= -0.288 K(o=-0.14,f=-4.1!) USER MOD Single : A 39 THR OG1 : rot 47:sc= 0.228 USER MOD Single : A 41 THR OG1 : rot -38:sc= 0.425 USER MOD Single : A 44 LYS NZ :NH3+ -163:sc= 1.29 (180deg=1.19) USER MOD Single : A 47 MET CE :methyl 170:sc= -0.017 (180deg=-0.179) USER MOD Single : A 55 LYS NZ :NH3+ 138:sc= 2.43 (180deg=1.38) USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 THR OG1 : rot 99:sc= -0.578! USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 85 HIS : no HD1:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.992 USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 SER OG : rot 110:sc= 0.198 USER MOD Single : A 96 SER OG : rot 180:sc= 0 USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 TYR OH : rot 76:sc= 0.282 USER MOD Single : A 125 LYS NZ :NH3+ 178:sc= 0.864 (180deg=0.773) USER MOD Single : A 127 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 6 12.455 9.394 5.299 1.00 0.62 N ATOM 59 CA CYS A 6 12.236 8.104 5.938 1.00 0.41 C ATOM 60 C CYS A 6 10.745 7.815 6.033 1.00 0.34 C ATOM 61 O CYS A 6 10.321 6.802 6.598 1.00 0.34 O ATOM 62 CB CYS A 6 12.870 8.080 7.330 1.00 0.49 C ATOM 63 SG CYS A 6 14.684 8.256 7.323 1.00 0.59 S ATOM 0 HA CYS A 6 12.708 7.331 5.332 1.00 0.41 H new ATOM 0 HB2 CYS A 6 12.440 8.884 7.928 1.00 0.49 H new ATOM 0 HB3 CYS A 6 12.608 7.143 7.821 1.00 0.49 H new ATOM 0 HG CYS A 6 15.223 7.175 6.843 1.00 0.59 H new ATOM 68 N ALA A 7 9.953 8.716 5.473 1.00 0.32 N ATOM 69 CA ALA A 7 8.511 8.575 5.463 1.00 0.27 C ATOM 70 C ALA A 7 7.921 9.241 4.230 1.00 0.25 C ATOM 71 O ALA A 7 8.532 10.137 3.643 1.00 0.31 O ATOM 72 CB ALA A 7 7.910 9.172 6.727 1.00 0.31 C ATOM 0 H ALA A 7 10.293 9.562 5.015 1.00 0.32 H new ATOM 0 HA ALA A 7 8.268 7.513 5.432 1.00 0.27 H new ATOM 0 HB1 ALA A 7 6.826 9.058 6.704 1.00 0.31 H new ATOM 0 HB2 ALA A 7 8.311 8.656 7.599 1.00 0.31 H new ATOM 0 HB3 ALA A 7 8.162 10.231 6.785 1.00 0.31 H new ATOM 78 N ALA A 8 6.744 8.787 3.836 1.00 0.22 N ATOM 79 CA ALA A 8 6.040 9.351 2.699 1.00 0.22 C ATOM 80 C ALA A 8 4.547 9.400 2.983 1.00 0.19 C ATOM 81 O ALA A 8 4.040 8.645 3.814 1.00 0.20 O ATOM 82 CB ALA A 8 6.321 8.536 1.444 1.00 0.27 C ATOM 0 H ALA A 8 6.251 8.020 4.294 1.00 0.22 H new ATOM 0 HA ALA A 8 6.396 10.368 2.533 1.00 0.22 H new ATOM 0 HB1 ALA A 8 5.786 8.971 0.600 1.00 0.27 H new ATOM 0 HB2 ALA A 8 7.391 8.543 1.238 1.00 0.27 H new ATOM 0 HB3 ALA A 8 5.987 7.509 1.595 1.00 0.27 H new ATOM 88 N THR A 9 3.846 10.287 2.300 1.00 0.23 N ATOM 89 CA THR A 9 2.414 10.427 2.481 1.00 0.23 C ATOM 90 C THR A 9 1.688 10.320 1.144 1.00 0.23 C ATOM 91 O THR A 9 1.974 11.065 0.205 1.00 0.29 O ATOM 92 CB THR A 9 2.058 11.766 3.160 1.00 0.29 C ATOM 93 OG1 THR A 9 2.671 11.836 4.458 1.00 0.84 O ATOM 94 CG2 THR A 9 0.551 11.925 3.301 1.00 0.70 C ATOM 0 H THR A 9 4.248 10.924 1.612 1.00 0.23 H new ATOM 0 HA THR A 9 2.089 9.615 3.131 1.00 0.23 H new ATOM 0 HB THR A 9 2.434 12.574 2.532 1.00 0.29 H new ATOM 0 HG1 THR A 9 2.442 12.689 4.882 1.00 0.84 H new ATOM 0 HG21 THR A 9 0.329 12.877 3.783 1.00 0.70 H new ATOM 0 HG22 THR A 9 0.089 11.901 2.314 1.00 0.70 H new ATOM 0 HG23 THR A 9 0.154 11.111 3.907 1.00 0.70 H new ATOM 102 N VAL A 10 0.758 9.385 1.068 1.00 0.21 N ATOM 103 CA VAL A 10 -0.018 9.164 -0.138 1.00 0.22 C ATOM 104 C VAL A 10 -1.465 9.580 0.093 1.00 0.22 C ATOM 105 O VAL A 10 -2.048 9.272 1.131 1.00 0.26 O ATOM 106 CB VAL A 10 0.030 7.683 -0.572 1.00 0.29 C ATOM 107 CG1 VAL A 10 -0.800 7.453 -1.826 1.00 0.62 C ATOM 108 CG2 VAL A 10 1.467 7.238 -0.797 1.00 0.87 C ATOM 0 H VAL A 10 0.520 8.760 1.838 1.00 0.21 H new ATOM 0 HA VAL A 10 0.417 9.769 -0.933 1.00 0.22 H new ATOM 0 HB VAL A 10 -0.398 7.084 0.232 1.00 0.29 H new ATOM 0 HG11 VAL A 10 -0.748 6.402 -2.109 1.00 0.62 H new ATOM 0 HG12 VAL A 10 -1.837 7.726 -1.631 1.00 0.62 H new ATOM 0 HG13 VAL A 10 -0.410 8.067 -2.638 1.00 0.62 H new ATOM 0 HG21 VAL A 10 1.480 6.192 -1.102 1.00 0.87 H new ATOM 0 HG22 VAL A 10 1.919 7.850 -1.578 1.00 0.87 H new ATOM 0 HG23 VAL A 10 2.033 7.353 0.128 1.00 0.87 H new ATOM 118 N GLU A 11 -2.034 10.286 -0.867 1.00 0.23 N ATOM 119 CA GLU A 11 -3.402 10.760 -0.747 1.00 0.25 C ATOM 120 C GLU A 11 -4.308 10.018 -1.716 1.00 0.23 C ATOM 121 O GLU A 11 -4.036 9.963 -2.918 1.00 0.29 O ATOM 122 CB GLU A 11 -3.485 12.260 -1.016 1.00 0.29 C ATOM 123 CG GLU A 11 -2.642 13.107 -0.077 1.00 1.09 C ATOM 124 CD GLU A 11 -2.656 14.567 -0.464 1.00 1.31 C ATOM 125 OE1 GLU A 11 -1.858 14.959 -1.339 1.00 1.98 O ATOM 126 OE2 GLU A 11 -3.474 15.328 0.093 1.00 1.14 O1- ATOM 0 H GLU A 11 -1.571 10.544 -1.738 1.00 0.23 H new ATOM 0 HA GLU A 11 -3.734 10.568 0.273 1.00 0.25 H new ATOM 0 HB2 GLU A 11 -3.171 12.452 -2.042 1.00 0.29 H new ATOM 0 HB3 GLU A 11 -4.525 12.575 -0.937 1.00 0.29 H new ATOM 0 HG2 GLU A 11 -3.014 12.999 0.942 1.00 1.09 H new ATOM 0 HG3 GLU A 11 -1.615 12.741 -0.082 1.00 1.09 H new ATOM 133 N SER A 12 -5.380 9.454 -1.189 1.00 0.22 N ATOM 134 CA SER A 12 -6.347 8.742 -2.001 1.00 0.21 C ATOM 135 C SER A 12 -7.733 9.351 -1.813 1.00 0.20 C ATOM 136 O SER A 12 -8.118 9.713 -0.701 1.00 0.23 O ATOM 137 CB SER A 12 -6.349 7.256 -1.626 1.00 0.29 C ATOM 138 OG SER A 12 -6.536 7.080 -0.229 1.00 0.97 O ATOM 0 H SER A 12 -5.603 9.477 -0.194 1.00 0.22 H new ATOM 0 HA SER A 12 -6.072 8.832 -3.052 1.00 0.21 H new ATOM 0 HB2 SER A 12 -7.142 6.742 -2.169 1.00 0.29 H new ATOM 0 HB3 SER A 12 -5.407 6.800 -1.930 1.00 0.29 H new ATOM 0 HG SER A 12 -6.535 6.123 -0.017 1.00 0.97 H new ATOM 144 N ASN A 13 -8.479 9.479 -2.893 1.00 0.19 N ATOM 145 CA ASN A 13 -9.807 10.069 -2.827 1.00 0.24 C ATOM 146 C ASN A 13 -10.841 9.099 -3.382 1.00 0.24 C ATOM 147 O ASN A 13 -10.497 8.008 -3.838 1.00 0.19 O ATOM 148 CB ASN A 13 -9.848 11.403 -3.591 1.00 0.32 C ATOM 149 CG ASN A 13 -9.450 11.278 -5.054 1.00 0.34 C ATOM 150 OD1 ASN A 13 -9.636 10.235 -5.679 1.00 0.89 O ATOM 151 ND2 ASN A 13 -8.908 12.347 -5.611 1.00 1.14 N ATOM 0 H ASN A 13 -8.191 9.184 -3.826 1.00 0.19 H new ATOM 0 HA ASN A 13 -10.046 10.271 -1.783 1.00 0.24 H new ATOM 0 HB2 ASN A 13 -10.855 11.816 -3.531 1.00 0.32 H new ATOM 0 HB3 ASN A 13 -9.182 12.114 -3.101 1.00 0.32 H new ATOM 0 HD21 ASN A 13 -8.628 12.325 -6.592 1.00 1.14 H new ATOM 0 HD22 ASN A 13 -8.770 13.194 -5.060 1.00 1.14 H new ATOM 158 N ASP A 14 -12.106 9.490 -3.343 1.00 0.43 N ATOM 159 CA ASP A 14 -13.179 8.632 -3.830 1.00 0.51 C ATOM 160 C ASP A 14 -13.459 8.898 -5.301 1.00 0.43 C ATOM 161 O ASP A 14 -14.571 8.685 -5.790 1.00 0.48 O ATOM 162 CB ASP A 14 -14.455 8.783 -2.987 1.00 0.81 C ATOM 163 CG ASP A 14 -14.700 10.195 -2.498 1.00 1.53 C ATOM 164 OD1 ASP A 14 -15.116 11.051 -3.303 1.00 1.86 O ATOM 165 OD2 ASP A 14 -14.477 10.450 -1.297 1.00 2.26 O1- ATOM 0 H ASP A 14 -12.415 10.392 -2.981 1.00 0.43 H new ATOM 0 HA ASP A 14 -12.845 7.599 -3.729 1.00 0.51 H new ATOM 0 HB2 ASP A 14 -15.311 8.460 -3.579 1.00 0.81 H new ATOM 0 HB3 ASP A 14 -14.392 8.116 -2.127 1.00 0.81 H new ATOM 170 N ASN A 15 -12.428 9.358 -6.000 1.00 0.45 N ATOM 171 CA ASN A 15 -12.468 9.499 -7.448 1.00 0.48 C ATOM 172 C ASN A 15 -11.614 8.393 -8.064 1.00 0.41 C ATOM 173 O ASN A 15 -11.331 8.380 -9.261 1.00 0.47 O ATOM 174 CB ASN A 15 -11.959 10.884 -7.867 1.00 0.60 C ATOM 175 CG ASN A 15 -12.337 11.250 -9.293 1.00 0.93 C ATOM 176 OD1 ASN A 15 -11.581 11.015 -10.235 1.00 1.59 O ATOM 177 ND2 ASN A 15 -13.515 11.827 -9.458 1.00 1.58 N ATOM 0 H ASN A 15 -11.544 9.643 -5.579 1.00 0.45 H new ATOM 0 HA ASN A 15 -13.494 9.408 -7.804 1.00 0.48 H new ATOM 0 HB2 ASN A 15 -12.362 11.634 -7.186 1.00 0.60 H new ATOM 0 HB3 ASN A 15 -10.874 10.912 -7.766 1.00 0.60 H new ATOM 0 HD21 ASN A 15 -13.826 12.094 -10.392 1.00 1.58 H new ATOM 0 HD22 ASN A 15 -14.113 12.005 -8.651 1.00 1.58 H new ATOM 184 N MET A 16 -11.210 7.464 -7.192 1.00 0.36 N ATOM 185 CA MET A 16 -10.461 6.265 -7.570 1.00 0.39 C ATOM 186 C MET A 16 -9.085 6.608 -8.129 1.00 0.38 C ATOM 187 O MET A 16 -8.794 6.333 -9.295 1.00 0.54 O ATOM 188 CB MET A 16 -11.241 5.411 -8.587 1.00 0.50 C ATOM 189 CG MET A 16 -12.523 4.787 -8.044 1.00 0.58 C ATOM 190 SD MET A 16 -13.879 5.967 -7.867 1.00 1.03 S ATOM 191 CE MET A 16 -14.209 6.363 -9.584 1.00 1.92 C ATOM 0 H MET A 16 -11.397 7.526 -6.191 1.00 0.36 H new ATOM 0 HA MET A 16 -10.324 5.684 -6.658 1.00 0.39 H new ATOM 0 HB2 MET A 16 -11.491 6.032 -9.447 1.00 0.50 H new ATOM 0 HB3 MET A 16 -10.590 4.615 -8.948 1.00 0.50 H new ATOM 0 HG2 MET A 16 -12.836 3.983 -8.709 1.00 0.58 H new ATOM 0 HG3 MET A 16 -12.316 4.336 -7.074 1.00 0.58 H new ATOM 0 HE1 MET A 16 -15.230 6.731 -9.683 1.00 1.92 H new ATOM 0 HE2 MET A 16 -13.512 7.131 -9.921 1.00 1.92 H new ATOM 0 HE3 MET A 16 -14.085 5.468 -10.194 1.00 1.92 H new ATOM 201 N GLN A 17 -8.229 7.189 -7.296 1.00 0.28 N ATOM 202 CA GLN A 17 -6.889 7.550 -7.734 1.00 0.33 C ATOM 203 C GLN A 17 -5.939 7.735 -6.553 1.00 0.28 C ATOM 204 O GLN A 17 -6.368 8.011 -5.427 1.00 0.40 O ATOM 205 CB GLN A 17 -6.931 8.842 -8.558 1.00 0.44 C ATOM 206 CG GLN A 17 -7.304 10.068 -7.743 1.00 0.77 C ATOM 207 CD GLN A 17 -7.185 11.364 -8.524 1.00 1.21 C ATOM 208 OE1 GLN A 17 -7.917 12.320 -8.268 1.00 1.78 O ATOM 209 NE2 GLN A 17 -6.253 11.418 -9.460 1.00 1.86 N ATOM 0 H GLN A 17 -8.437 7.418 -6.324 1.00 0.28 H new ATOM 0 HA GLN A 17 -6.516 6.731 -8.348 1.00 0.33 H new ATOM 0 HB2 GLN A 17 -5.955 9.003 -9.016 1.00 0.44 H new ATOM 0 HB3 GLN A 17 -7.649 8.723 -9.370 1.00 0.44 H new ATOM 0 HG2 GLN A 17 -8.328 9.960 -7.384 1.00 0.77 H new ATOM 0 HG3 GLN A 17 -6.662 10.121 -6.864 1.00 0.77 H new ATOM 0 HE21 GLN A 17 -5.666 10.604 -9.643 1.00 1.86 H new ATOM 0 HE22 GLN A 17 -6.121 12.274 -9.999 1.00 1.86 H new ATOM 218 N PHE A 18 -4.655 7.561 -6.829 1.00 0.30 N ATOM 219 CA PHE A 18 -3.590 7.899 -5.894 1.00 0.27 C ATOM 220 C PHE A 18 -2.863 9.137 -6.409 1.00 0.33 C ATOM 221 O PHE A 18 -2.817 9.370 -7.616 1.00 0.44 O ATOM 222 CB PHE A 18 -2.583 6.746 -5.767 1.00 0.29 C ATOM 223 CG PHE A 18 -3.070 5.555 -4.990 1.00 0.25 C ATOM 224 CD1 PHE A 18 -3.563 5.696 -3.700 1.00 0.24 C ATOM 225 CD2 PHE A 18 -3.012 4.286 -5.543 1.00 0.27 C ATOM 226 CE1 PHE A 18 -3.988 4.595 -2.982 1.00 0.25 C ATOM 227 CE2 PHE A 18 -3.431 3.182 -4.828 1.00 0.26 C ATOM 228 CZ PHE A 18 -3.921 3.337 -3.547 1.00 0.28 C ATOM 0 H PHE A 18 -4.320 7.179 -7.713 1.00 0.30 H new ATOM 0 HA PHE A 18 -4.029 8.086 -4.914 1.00 0.27 H new ATOM 0 HB2 PHE A 18 -2.303 6.417 -6.768 1.00 0.29 H new ATOM 0 HB3 PHE A 18 -1.679 7.125 -5.291 1.00 0.29 H new ATOM 0 HD1 PHE A 18 -3.615 6.678 -3.253 1.00 0.24 H new ATOM 0 HD2 PHE A 18 -2.634 4.159 -6.547 1.00 0.27 H new ATOM 0 HE1 PHE A 18 -4.372 4.718 -1.980 1.00 0.25 H new ATOM 0 HE2 PHE A 18 -3.375 2.198 -5.270 1.00 0.26 H new ATOM 0 HZ PHE A 18 -4.252 2.475 -2.987 1.00 0.28 H new ATOM 238 N ASN A 19 -2.288 9.927 -5.504 1.00 0.35 N ATOM 239 CA ASN A 19 -1.564 11.133 -5.907 1.00 0.49 C ATOM 240 C ASN A 19 -0.147 10.802 -6.361 1.00 0.36 C ATOM 241 O ASN A 19 0.639 11.696 -6.675 1.00 0.45 O ATOM 242 CB ASN A 19 -1.513 12.165 -4.770 1.00 0.71 C ATOM 243 CG ASN A 19 -0.625 11.745 -3.608 1.00 1.33 C ATOM 244 OD1 ASN A 19 -0.525 10.564 -3.277 1.00 2.31 O ATOM 245 ND2 ASN A 19 0.023 12.714 -2.975 1.00 1.42 N ATOM 0 H ASN A 19 -2.308 9.758 -4.498 1.00 0.35 H new ATOM 0 HA ASN A 19 -2.111 11.565 -6.745 1.00 0.49 H new ATOM 0 HB2 ASN A 19 -1.153 13.114 -5.167 1.00 0.71 H new ATOM 0 HB3 ASN A 19 -2.524 12.337 -4.401 1.00 0.71 H new ATOM 0 HD21 ASN A 19 0.629 12.491 -2.185 1.00 1.42 H new ATOM 0 HD22 ASN A 19 -0.085 13.682 -3.278 1.00 1.42 H new ATOM 252 N THR A 20 0.179 9.519 -6.381 1.00 0.36 N ATOM 253 CA THR A 20 1.471 9.066 -6.855 1.00 0.33 C ATOM 254 C THR A 20 1.382 7.609 -7.294 1.00 0.24 C ATOM 255 O THR A 20 0.658 6.813 -6.694 1.00 0.32 O ATOM 256 CB THR A 20 2.567 9.227 -5.772 1.00 0.53 C ATOM 257 OG1 THR A 20 3.833 8.787 -6.281 1.00 1.12 O ATOM 258 CG2 THR A 20 2.225 8.445 -4.512 1.00 0.44 C ATOM 0 H THR A 20 -0.441 8.770 -6.071 1.00 0.36 H new ATOM 0 HA THR A 20 1.751 9.687 -7.706 1.00 0.33 H new ATOM 0 HB THR A 20 2.623 10.284 -5.513 1.00 0.53 H new ATOM 0 HG1 THR A 20 4.217 8.123 -5.672 1.00 1.12 H new ATOM 0 HG21 THR A 20 3.015 8.581 -3.774 1.00 0.44 H new ATOM 0 HG22 THR A 20 1.281 8.807 -4.104 1.00 0.44 H new ATOM 0 HG23 THR A 20 2.133 7.386 -4.755 1.00 0.44 H new ATOM 266 N LYS A 21 2.094 7.273 -8.357 1.00 0.23 N ATOM 267 CA LYS A 21 2.103 5.911 -8.864 1.00 0.31 C ATOM 268 C LYS A 21 3.500 5.316 -8.705 1.00 0.23 C ATOM 269 O LYS A 21 3.776 4.196 -9.141 1.00 0.28 O ATOM 270 CB LYS A 21 1.674 5.894 -10.335 1.00 0.50 C ATOM 271 CG LYS A 21 1.031 4.585 -10.770 1.00 0.91 C ATOM 272 CD LYS A 21 0.694 4.597 -12.253 1.00 0.85 C ATOM 273 CE LYS A 21 -0.149 3.394 -12.655 1.00 1.30 C ATOM 274 NZ LYS A 21 0.489 2.108 -12.271 1.00 2.18 N1+ ATOM 0 H LYS A 21 2.673 7.925 -8.886 1.00 0.23 H new ATOM 0 HA LYS A 21 1.396 5.308 -8.294 1.00 0.31 H new ATOM 0 HB2 LYS A 21 0.971 6.709 -10.509 1.00 0.50 H new ATOM 0 HB3 LYS A 21 2.546 6.086 -10.961 1.00 0.50 H new ATOM 0 HG2 LYS A 21 1.707 3.757 -10.556 1.00 0.91 H new ATOM 0 HG3 LYS A 21 0.124 4.414 -10.191 1.00 0.91 H new ATOM 0 HD2 LYS A 21 0.157 5.514 -12.495 1.00 0.85 H new ATOM 0 HD3 LYS A 21 1.616 4.605 -12.834 1.00 0.85 H new ATOM 0 HE2 LYS A 21 -1.129 3.466 -12.184 1.00 1.30 H new ATOM 0 HE3 LYS A 21 -0.311 3.410 -13.733 1.00 1.30 H new ATOM 0 HZ1 LYS A 21 0.252 1.379 -12.974 1.00 2.18 H new ATOM 0 HZ2 LYS A 21 1.521 2.230 -12.233 1.00 2.18 H new ATOM 0 HZ3 LYS A 21 0.141 1.813 -11.336 1.00 2.18 H new ATOM 288 N ASP A 22 4.376 6.083 -8.068 1.00 0.20 N ATOM 289 CA ASP A 22 5.762 5.674 -7.858 1.00 0.22 C ATOM 290 C ASP A 22 6.215 6.035 -6.450 1.00 0.20 C ATOM 291 O ASP A 22 6.102 7.187 -6.030 1.00 0.24 O ATOM 292 CB ASP A 22 6.680 6.352 -8.887 1.00 0.34 C ATOM 293 CG ASP A 22 8.155 6.069 -8.650 1.00 1.26 C ATOM 294 OD1 ASP A 22 8.607 4.946 -8.960 1.00 1.86 O1- ATOM 295 OD2 ASP A 22 8.871 6.977 -8.166 1.00 2.06 O ATOM 0 H ASP A 22 4.149 7.000 -7.684 1.00 0.20 H new ATOM 0 HA ASP A 22 5.823 4.593 -7.984 1.00 0.22 H new ATOM 0 HB2 ASP A 22 6.407 6.013 -9.887 1.00 0.34 H new ATOM 0 HB3 ASP A 22 6.514 7.429 -8.859 1.00 0.34 H new ATOM 300 N ILE A 23 6.702 5.047 -5.716 1.00 0.19 N ATOM 301 CA ILE A 23 7.253 5.278 -4.391 1.00 0.21 C ATOM 302 C ILE A 23 8.662 4.719 -4.316 1.00 0.27 C ATOM 303 O ILE A 23 8.890 3.531 -4.544 1.00 0.32 O ATOM 304 CB ILE A 23 6.384 4.648 -3.276 1.00 0.21 C ATOM 305 CG1 ILE A 23 5.031 5.366 -3.191 1.00 0.22 C ATOM 306 CG2 ILE A 23 7.105 4.713 -1.931 1.00 0.26 C ATOM 307 CD1 ILE A 23 4.060 4.728 -2.219 1.00 0.23 C ATOM 0 H ILE A 23 6.727 4.073 -6.018 1.00 0.19 H new ATOM 0 HA ILE A 23 7.267 6.356 -4.228 1.00 0.21 H new ATOM 0 HB ILE A 23 6.211 3.600 -3.522 1.00 0.21 H new ATOM 0 HG12 ILE A 23 5.198 6.402 -2.896 1.00 0.22 H new ATOM 0 HG13 ILE A 23 4.578 5.386 -4.182 1.00 0.22 H new ATOM 0 HG21 ILE A 23 6.478 4.265 -1.160 1.00 0.26 H new ATOM 0 HG22 ILE A 23 8.046 4.167 -1.996 1.00 0.26 H new ATOM 0 HG23 ILE A 23 7.306 5.753 -1.676 1.00 0.26 H new ATOM 0 HD11 ILE A 23 3.127 5.291 -2.214 1.00 0.23 H new ATOM 0 HD12 ILE A 23 3.862 3.701 -2.524 1.00 0.23 H new ATOM 0 HD13 ILE A 23 4.492 4.732 -1.218 1.00 0.23 H new ATOM 319 N GLN A 24 9.606 5.586 -4.018 1.00 0.34 N ATOM 320 CA GLN A 24 10.999 5.197 -3.961 1.00 0.41 C ATOM 321 C GLN A 24 11.476 5.153 -2.522 1.00 0.35 C ATOM 322 O GLN A 24 11.531 6.177 -1.837 1.00 0.39 O ATOM 323 CB GLN A 24 11.843 6.157 -4.791 1.00 0.57 C ATOM 324 CG GLN A 24 11.459 6.142 -6.258 1.00 0.67 C ATOM 325 CD GLN A 24 12.254 7.118 -7.096 1.00 0.86 C ATOM 326 OE1 GLN A 24 13.405 7.430 -6.795 1.00 1.32 O ATOM 327 NE2 GLN A 24 11.645 7.598 -8.166 1.00 1.46 N ATOM 0 H GLN A 24 9.433 6.570 -3.811 1.00 0.34 H new ATOM 0 HA GLN A 24 11.107 4.197 -4.381 1.00 0.41 H new ATOM 0 HB2 GLN A 24 11.731 7.168 -4.399 1.00 0.57 H new ATOM 0 HB3 GLN A 24 12.895 5.891 -4.691 1.00 0.57 H new ATOM 0 HG2 GLN A 24 11.601 5.136 -6.653 1.00 0.67 H new ATOM 0 HG3 GLN A 24 10.398 6.375 -6.351 1.00 0.67 H new ATOM 0 HE21 GLN A 24 10.689 7.313 -8.380 1.00 1.46 H new ATOM 0 HE22 GLN A 24 12.131 8.253 -8.778 1.00 1.46 H new ATOM 336 N VAL A 25 11.808 3.960 -2.072 1.00 0.31 N ATOM 337 CA VAL A 25 12.223 3.747 -0.700 1.00 0.25 C ATOM 338 C VAL A 25 13.736 3.813 -0.593 1.00 0.26 C ATOM 339 O VAL A 25 14.452 3.104 -1.300 1.00 0.30 O ATOM 340 CB VAL A 25 11.724 2.390 -0.162 1.00 0.23 C ATOM 341 CG1 VAL A 25 12.195 2.169 1.267 1.00 0.22 C ATOM 342 CG2 VAL A 25 10.208 2.312 -0.240 1.00 0.23 C ATOM 0 H VAL A 25 11.798 3.115 -2.643 1.00 0.31 H new ATOM 0 HA VAL A 25 11.779 4.538 -0.095 1.00 0.25 H new ATOM 0 HB VAL A 25 12.145 1.601 -0.785 1.00 0.23 H new ATOM 0 HG11 VAL A 25 11.831 1.206 1.625 1.00 0.22 H new ATOM 0 HG12 VAL A 25 13.285 2.179 1.297 1.00 0.22 H new ATOM 0 HG13 VAL A 25 11.807 2.963 1.905 1.00 0.22 H new ATOM 0 HG21 VAL A 25 9.873 1.348 0.143 1.00 0.23 H new ATOM 0 HG22 VAL A 25 9.771 3.112 0.358 1.00 0.23 H new ATOM 0 HG23 VAL A 25 9.891 2.420 -1.277 1.00 0.23 H new ATOM 352 N SER A 26 14.211 4.675 0.283 1.00 0.27 N ATOM 353 CA SER A 26 15.633 4.876 0.460 1.00 0.29 C ATOM 354 C SER A 26 16.225 3.795 1.356 1.00 0.26 C ATOM 355 O SER A 26 15.727 3.542 2.455 1.00 0.25 O ATOM 356 CB SER A 26 15.890 6.258 1.062 1.00 0.36 C ATOM 357 OG SER A 26 17.273 6.480 1.262 1.00 1.16 O ATOM 0 H SER A 26 13.626 5.252 0.888 1.00 0.27 H new ATOM 0 HA SER A 26 16.116 4.813 -0.515 1.00 0.29 H new ATOM 0 HB2 SER A 26 15.488 7.026 0.401 1.00 0.36 H new ATOM 0 HB3 SER A 26 15.364 6.347 2.012 1.00 0.36 H new ATOM 0 HG SER A 26 17.423 7.420 1.493 1.00 1.16 H new ATOM 363 N LYS A 27 17.292 3.165 0.880 1.00 0.32 N ATOM 364 CA LYS A 27 18.002 2.162 1.663 1.00 0.36 C ATOM 365 C LYS A 27 18.859 2.829 2.738 1.00 0.42 C ATOM 366 O LYS A 27 19.517 2.157 3.530 1.00 0.54 O ATOM 367 CB LYS A 27 18.873 1.280 0.761 1.00 0.45 C ATOM 368 CG LYS A 27 19.970 2.036 0.027 1.00 0.82 C ATOM 369 CD LYS A 27 20.882 1.095 -0.746 1.00 0.86 C ATOM 370 CE LYS A 27 20.125 0.318 -1.815 1.00 0.98 C ATOM 371 NZ LYS A 27 21.004 -0.634 -2.544 1.00 0.97 N1+ ATOM 0 H LYS A 27 17.685 3.332 -0.046 1.00 0.32 H new ATOM 0 HA LYS A 27 17.261 1.528 2.150 1.00 0.36 H new ATOM 0 HB2 LYS A 27 19.329 0.497 1.367 1.00 0.45 H new ATOM 0 HB3 LYS A 27 18.235 0.785 0.029 1.00 0.45 H new ATOM 0 HG2 LYS A 27 19.521 2.753 -0.660 1.00 0.82 H new ATOM 0 HG3 LYS A 27 20.560 2.608 0.743 1.00 0.82 H new ATOM 0 HD2 LYS A 27 21.683 1.668 -1.213 1.00 0.86 H new ATOM 0 HD3 LYS A 27 21.352 0.396 -0.054 1.00 0.86 H new ATOM 0 HE2 LYS A 27 19.304 -0.230 -1.351 1.00 0.98 H new ATOM 0 HE3 LYS A 27 19.681 1.017 -2.524 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 20.447 -1.141 -3.261 1.00 0.97 H new ATOM 0 HZ2 LYS A 27 21.773 -0.110 -3.009 1.00 0.97 H new ATOM 0 HZ3 LYS A 27 21.408 -1.318 -1.872 1.00 0.97 H new ATOM 385 N ALA A 28 18.844 4.158 2.753 1.00 0.44 N ATOM 386 CA ALA A 28 19.542 4.924 3.776 1.00 0.53 C ATOM 387 C ALA A 28 18.716 4.974 5.052 1.00 0.49 C ATOM 388 O ALA A 28 19.162 5.482 6.081 1.00 0.63 O ATOM 389 CB ALA A 28 19.828 6.332 3.280 1.00 0.65 C ATOM 0 H ALA A 28 18.353 4.728 2.064 1.00 0.44 H new ATOM 0 HA ALA A 28 20.490 4.432 3.992 1.00 0.53 H new ATOM 0 HB1 ALA A 28 20.350 6.892 4.056 1.00 0.65 H new ATOM 0 HB2 ALA A 28 20.450 6.284 2.386 1.00 0.65 H new ATOM 0 HB3 ALA A 28 18.889 6.832 3.042 1.00 0.65 H new ATOM 395 N CYS A 29 17.509 4.441 4.972 1.00 0.37 N ATOM 396 CA CYS A 29 16.598 4.427 6.100 1.00 0.40 C ATOM 397 C CYS A 29 16.544 3.036 6.713 1.00 0.40 C ATOM 398 O CYS A 29 16.553 2.030 5.999 1.00 0.40 O ATOM 399 CB CYS A 29 15.202 4.847 5.638 1.00 0.41 C ATOM 400 SG CYS A 29 15.155 6.465 4.804 1.00 0.49 S ATOM 0 H CYS A 29 17.136 4.008 4.127 1.00 0.37 H new ATOM 0 HA CYS A 29 16.954 5.129 6.854 1.00 0.40 H new ATOM 0 HB2 CYS A 29 14.811 4.088 4.960 1.00 0.41 H new ATOM 0 HB3 CYS A 29 14.538 4.875 6.502 1.00 0.41 H new ATOM 0 HG CYS A 29 14.539 7.325 5.560 1.00 0.49 H new ATOM 405 N LYS A 30 16.507 2.984 8.039 1.00 0.49 N ATOM 406 CA LYS A 30 16.361 1.722 8.749 1.00 0.59 C ATOM 407 C LYS A 30 14.958 1.178 8.534 1.00 0.51 C ATOM 408 O LYS A 30 14.770 0.000 8.235 1.00 0.52 O ATOM 409 CB LYS A 30 16.620 1.908 10.249 1.00 0.81 C ATOM 410 CG LYS A 30 18.029 2.372 10.593 1.00 1.42 C ATOM 411 CD LYS A 30 19.079 1.366 10.150 1.00 2.13 C ATOM 412 CE LYS A 30 20.418 1.614 10.828 1.00 2.73 C ATOM 413 NZ LYS A 30 20.943 2.979 10.564 1.00 3.49 N1+ ATOM 0 H LYS A 30 16.576 3.803 8.644 1.00 0.49 H new ATOM 0 HA LYS A 30 17.093 1.016 8.358 1.00 0.59 H new ATOM 0 HB2 LYS A 30 15.906 2.633 10.641 1.00 0.81 H new ATOM 0 HB3 LYS A 30 16.427 0.964 10.758 1.00 0.81 H new ATOM 0 HG2 LYS A 30 18.222 3.333 10.116 1.00 1.42 H new ATOM 0 HG3 LYS A 30 18.107 2.529 11.669 1.00 1.42 H new ATOM 0 HD2 LYS A 30 18.736 0.357 10.380 1.00 2.13 H new ATOM 0 HD3 LYS A 30 19.203 1.422 9.069 1.00 2.13 H new ATOM 0 HE2 LYS A 30 20.310 1.471 11.903 1.00 2.73 H new ATOM 0 HE3 LYS A 30 21.141 0.876 10.480 1.00 2.73 H new ATOM 0 HZ1 LYS A 30 21.901 3.065 10.961 1.00 3.49 H new ATOM 0 HZ2 LYS A 30 20.977 3.145 9.538 1.00 3.49 H new ATOM 0 HZ3 LYS A 30 20.319 3.683 11.008 1.00 3.49 H new ATOM 427 N GLU A 31 13.980 2.057 8.683 1.00 0.51 N ATOM 428 CA GLU A 31 12.590 1.727 8.438 1.00 0.52 C ATOM 429 C GLU A 31 11.938 2.861 7.659 1.00 0.42 C ATOM 430 O GLU A 31 12.344 4.019 7.780 1.00 0.44 O ATOM 431 CB GLU A 31 11.839 1.474 9.756 1.00 0.69 C ATOM 432 CG GLU A 31 11.718 2.695 10.661 1.00 1.15 C ATOM 433 CD GLU A 31 13.030 3.098 11.311 1.00 1.39 C ATOM 434 OE1 GLU A 31 13.774 3.909 10.719 1.00 2.00 O1- ATOM 435 OE2 GLU A 31 13.315 2.622 12.427 1.00 1.71 O ATOM 0 H GLU A 31 14.131 3.022 8.978 1.00 0.51 H new ATOM 0 HA GLU A 31 12.542 0.808 7.853 1.00 0.52 H new ATOM 0 HB2 GLU A 31 10.838 1.109 9.525 1.00 0.69 H new ATOM 0 HB3 GLU A 31 12.349 0.681 10.303 1.00 0.69 H new ATOM 0 HG2 GLU A 31 11.338 3.534 10.078 1.00 1.15 H new ATOM 0 HG3 GLU A 31 10.984 2.489 11.440 1.00 1.15 H new ATOM 442 N PHE A 32 10.952 2.533 6.846 1.00 0.36 N ATOM 443 CA PHE A 32 10.279 3.533 6.039 1.00 0.30 C ATOM 444 C PHE A 32 8.795 3.561 6.377 1.00 0.25 C ATOM 445 O PHE A 32 8.133 2.520 6.384 1.00 0.29 O ATOM 446 CB PHE A 32 10.488 3.230 4.553 1.00 0.32 C ATOM 447 CG PHE A 32 10.173 4.378 3.632 1.00 0.30 C ATOM 448 CD1 PHE A 32 11.104 5.381 3.416 1.00 0.30 C ATOM 449 CD2 PHE A 32 8.954 4.450 2.975 1.00 0.32 C ATOM 450 CE1 PHE A 32 10.826 6.434 2.564 1.00 0.32 C ATOM 451 CE2 PHE A 32 8.673 5.499 2.121 1.00 0.34 C ATOM 452 CZ PHE A 32 9.610 6.492 1.916 1.00 0.34 C ATOM 0 H PHE A 32 10.600 1.583 6.727 1.00 0.36 H new ATOM 0 HA PHE A 32 10.702 4.514 6.256 1.00 0.30 H new ATOM 0 HB2 PHE A 32 11.525 2.931 4.398 1.00 0.32 H new ATOM 0 HB3 PHE A 32 9.866 2.378 4.278 1.00 0.32 H new ATOM 0 HD1 PHE A 32 12.059 5.340 3.919 1.00 0.30 H new ATOM 0 HD2 PHE A 32 8.216 3.677 3.133 1.00 0.32 H new ATOM 0 HE1 PHE A 32 11.560 7.210 2.406 1.00 0.32 H new ATOM 0 HE2 PHE A 32 7.720 5.542 1.614 1.00 0.34 H new ATOM 0 HZ PHE A 32 9.391 7.313 1.249 1.00 0.34 H new ATOM 462 N THR A 33 8.284 4.745 6.672 1.00 0.21 N ATOM 463 CA THR A 33 6.888 4.904 7.040 1.00 0.19 C ATOM 464 C THR A 33 6.086 5.474 5.879 1.00 0.17 C ATOM 465 O THR A 33 6.502 6.434 5.237 1.00 0.26 O ATOM 466 CB THR A 33 6.735 5.839 8.260 1.00 0.24 C ATOM 467 OG1 THR A 33 7.548 5.374 9.345 1.00 0.32 O ATOM 468 CG2 THR A 33 5.283 5.916 8.713 1.00 0.26 C ATOM 0 H THR A 33 8.819 5.614 6.663 1.00 0.21 H new ATOM 0 HA THR A 33 6.507 3.916 7.297 1.00 0.19 H new ATOM 0 HB THR A 33 7.060 6.835 7.960 1.00 0.24 H new ATOM 0 HG1 THR A 33 7.445 5.975 10.112 1.00 0.32 H new ATOM 0 HG21 THR A 33 5.205 6.581 9.573 1.00 0.26 H new ATOM 0 HG22 THR A 33 4.668 6.301 7.900 1.00 0.26 H new ATOM 0 HG23 THR A 33 4.935 4.921 8.991 1.00 0.26 H new ATOM 476 N ILE A 34 4.946 4.874 5.603 1.00 0.16 N ATOM 477 CA ILE A 34 4.051 5.391 4.586 1.00 0.17 C ATOM 478 C ILE A 34 2.698 5.704 5.200 1.00 0.17 C ATOM 479 O ILE A 34 2.048 4.826 5.769 1.00 0.21 O ATOM 480 CB ILE A 34 3.872 4.407 3.412 1.00 0.18 C ATOM 481 CG1 ILE A 34 5.224 4.136 2.746 1.00 0.19 C ATOM 482 CG2 ILE A 34 2.870 4.961 2.402 1.00 0.23 C ATOM 483 CD1 ILE A 34 5.151 3.182 1.573 1.00 0.22 C ATOM 0 H ILE A 34 4.617 4.028 6.068 1.00 0.16 H new ATOM 0 HA ILE A 34 4.501 6.301 4.188 1.00 0.17 H new ATOM 0 HB ILE A 34 3.480 3.465 3.795 1.00 0.18 H new ATOM 0 HG12 ILE A 34 5.647 5.082 2.407 1.00 0.19 H new ATOM 0 HG13 ILE A 34 5.909 3.730 3.490 1.00 0.19 H new ATOM 0 HG21 ILE A 34 2.755 4.255 1.579 1.00 0.23 H new ATOM 0 HG22 ILE A 34 1.907 5.111 2.890 1.00 0.23 H new ATOM 0 HG23 ILE A 34 3.232 5.913 2.015 1.00 0.23 H new ATOM 0 HD11 ILE A 34 6.148 3.041 1.156 1.00 0.22 H new ATOM 0 HD12 ILE A 34 4.759 2.222 1.909 1.00 0.22 H new ATOM 0 HD13 ILE A 34 4.493 3.595 0.809 1.00 0.22 H new ATOM 495 N THR A 35 2.293 6.957 5.101 1.00 0.18 N ATOM 496 CA THR A 35 1.025 7.393 5.648 1.00 0.19 C ATOM 497 C THR A 35 0.021 7.640 4.526 1.00 0.17 C ATOM 498 O THR A 35 0.295 8.390 3.589 1.00 0.20 O ATOM 499 CB THR A 35 1.200 8.677 6.485 1.00 0.23 C ATOM 500 OG1 THR A 35 2.265 8.498 7.434 1.00 0.23 O ATOM 501 CG2 THR A 35 -0.086 9.029 7.222 1.00 0.28 C ATOM 0 H THR A 35 2.829 7.694 4.643 1.00 0.18 H new ATOM 0 HA THR A 35 0.648 6.603 6.298 1.00 0.19 H new ATOM 0 HB THR A 35 1.444 9.495 5.807 1.00 0.23 H new ATOM 0 HG1 THR A 35 2.374 9.316 7.962 1.00 0.23 H new ATOM 0 HG21 THR A 35 0.065 9.938 7.804 1.00 0.28 H new ATOM 0 HG22 THR A 35 -0.887 9.190 6.500 1.00 0.28 H new ATOM 0 HG23 THR A 35 -0.358 8.212 7.890 1.00 0.28 H new ATOM 509 N LEU A 36 -1.126 6.993 4.617 1.00 0.16 N ATOM 510 CA LEU A 36 -2.172 7.137 3.620 1.00 0.14 C ATOM 511 C LEU A 36 -3.279 8.029 4.159 1.00 0.17 C ATOM 512 O LEU A 36 -3.780 7.805 5.261 1.00 0.20 O ATOM 513 CB LEU A 36 -2.741 5.763 3.251 1.00 0.16 C ATOM 514 CG LEU A 36 -3.751 5.758 2.097 1.00 0.14 C ATOM 515 CD1 LEU A 36 -3.068 6.065 0.775 1.00 0.17 C ATOM 516 CD2 LEU A 36 -4.476 4.421 2.024 1.00 0.18 C ATOM 0 H LEU A 36 -1.359 6.356 5.379 1.00 0.16 H new ATOM 0 HA LEU A 36 -1.748 7.594 2.726 1.00 0.14 H new ATOM 0 HB2 LEU A 36 -1.913 5.104 2.990 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -3.220 5.338 4.133 1.00 0.16 H new ATOM 0 HG LEU A 36 -4.486 6.540 2.289 1.00 0.14 H new ATOM 0 HD11 LEU A 36 -3.806 6.055 -0.027 1.00 0.17 H new ATOM 0 HD12 LEU A 36 -2.601 7.049 0.826 1.00 0.17 H new ATOM 0 HD13 LEU A 36 -2.306 5.312 0.576 1.00 0.17 H new ATOM 0 HD21 LEU A 36 -5.188 4.438 1.199 1.00 0.18 H new ATOM 0 HD22 LEU A 36 -3.752 3.623 1.862 1.00 0.18 H new ATOM 0 HD23 LEU A 36 -5.008 4.244 2.959 1.00 0.18 H new ATOM 528 N LYS A 37 -3.651 9.036 3.389 1.00 0.21 N ATOM 529 CA LYS A 37 -4.700 9.957 3.796 1.00 0.27 C ATOM 530 C LYS A 37 -5.822 9.952 2.762 1.00 0.20 C ATOM 531 O LYS A 37 -5.621 10.330 1.609 1.00 0.22 O ATOM 532 CB LYS A 37 -4.128 11.374 3.967 1.00 0.42 C ATOM 533 CG LYS A 37 -5.085 12.366 4.618 1.00 1.22 C ATOM 534 CD LYS A 37 -5.414 11.991 6.060 1.00 1.21 C ATOM 535 CE LYS A 37 -6.171 13.108 6.766 1.00 2.09 C ATOM 536 NZ LYS A 37 -6.529 12.748 8.165 1.00 2.62 N1+ ATOM 0 H LYS A 37 -3.242 9.238 2.477 1.00 0.21 H new ATOM 0 HA LYS A 37 -5.106 9.634 4.755 1.00 0.27 H new ATOM 0 HB2 LYS A 37 -3.220 11.316 4.568 1.00 0.42 H new ATOM 0 HB3 LYS A 37 -3.839 11.756 2.988 1.00 0.42 H new ATOM 0 HG2 LYS A 37 -4.643 13.362 4.596 1.00 1.22 H new ATOM 0 HG3 LYS A 37 -6.006 12.413 4.038 1.00 1.22 H new ATOM 0 HD2 LYS A 37 -6.012 11.080 6.073 1.00 1.21 H new ATOM 0 HD3 LYS A 37 -4.492 11.776 6.601 1.00 1.21 H new ATOM 0 HE2 LYS A 37 -5.561 14.012 6.770 1.00 2.09 H new ATOM 0 HE3 LYS A 37 -7.079 13.338 6.208 1.00 2.09 H new ATOM 0 HZ1 LYS A 37 -6.610 13.613 8.736 1.00 2.62 H new ATOM 0 HZ2 LYS A 37 -7.438 12.242 8.172 1.00 2.62 H new ATOM 0 HZ3 LYS A 37 -5.789 12.137 8.566 1.00 2.62 H new ATOM 550 N HIS A 38 -6.996 9.501 3.175 1.00 0.18 N ATOM 551 CA HIS A 38 -8.138 9.422 2.274 1.00 0.16 C ATOM 552 C HIS A 38 -8.899 10.743 2.284 1.00 0.23 C ATOM 553 O HIS A 38 -9.797 10.957 3.101 1.00 0.29 O ATOM 554 CB HIS A 38 -9.056 8.255 2.668 1.00 0.21 C ATOM 555 CG HIS A 38 -10.201 8.002 1.725 1.00 0.20 C ATOM 556 ND1 HIS A 38 -10.342 8.630 0.505 1.00 0.18 N ATOM 557 CD2 HIS A 38 -11.273 7.183 1.843 1.00 0.29 C ATOM 558 CE1 HIS A 38 -11.454 8.211 -0.076 1.00 0.19 C ATOM 559 NE2 HIS A 38 -12.036 7.329 0.715 1.00 0.24 N ATOM 0 H HIS A 38 -7.184 9.184 4.126 1.00 0.18 H new ATOM 0 HA HIS A 38 -7.779 9.237 1.262 1.00 0.16 H new ATOM 0 HB2 HIS A 38 -8.456 7.348 2.739 1.00 0.21 H new ATOM 0 HB3 HIS A 38 -9.459 8.449 3.662 1.00 0.21 H new ATOM 0 HD1 HIS A 38 -9.691 9.310 0.113 1.00 0.18 H new ATOM 0 HD2 HIS A 38 -11.488 6.531 2.677 1.00 0.29 H new ATOM 0 HE1 HIS A 38 -11.824 8.536 -1.037 1.00 0.19 H new ATOM 568 N THR A 39 -8.535 11.617 1.360 1.00 0.30 N ATOM 569 CA THR A 39 -9.137 12.932 1.257 1.00 0.44 C ATOM 570 C THR A 39 -10.422 12.879 0.433 1.00 0.55 C ATOM 571 O THR A 39 -10.444 13.244 -0.745 1.00 1.42 O ATOM 572 CB THR A 39 -8.148 13.931 0.628 1.00 0.52 C ATOM 573 OG1 THR A 39 -7.616 13.391 -0.589 1.00 1.60 O ATOM 574 CG2 THR A 39 -7.008 14.236 1.588 1.00 1.46 C ATOM 0 H THR A 39 -7.814 11.433 0.662 1.00 0.30 H new ATOM 0 HA THR A 39 -9.385 13.268 2.264 1.00 0.44 H new ATOM 0 HB THR A 39 -8.684 14.856 0.414 1.00 0.52 H new ATOM 0 HG1 THR A 39 -8.347 13.032 -1.135 1.00 1.60 H new ATOM 0 HG21 THR A 39 -6.321 14.944 1.124 1.00 1.46 H new ATOM 0 HG22 THR A 39 -7.410 14.668 2.504 1.00 1.46 H new ATOM 0 HG23 THR A 39 -6.475 13.315 1.825 1.00 1.46 H new ATOM 582 N GLY A 40 -11.481 12.395 1.057 1.00 0.61 N ATOM 583 CA GLY A 40 -12.764 12.308 0.394 1.00 0.56 C ATOM 584 C GLY A 40 -13.909 12.388 1.379 1.00 0.66 C ATOM 585 O GLY A 40 -13.720 12.806 2.523 1.00 1.16 O ATOM 0 H GLY A 40 -11.475 12.058 2.020 1.00 0.61 H new ATOM 0 HA2 GLY A 40 -12.853 13.115 -0.334 1.00 0.56 H new ATOM 0 HA3 GLY A 40 -12.825 11.371 -0.160 1.00 0.56 H new ATOM 589 N THR A 41 -15.089 11.971 0.953 1.00 0.46 N ATOM 590 CA THR A 41 -16.271 12.055 1.799 1.00 0.53 C ATOM 591 C THR A 41 -16.976 10.704 1.906 1.00 0.46 C ATOM 592 O THR A 41 -18.009 10.583 2.566 1.00 0.75 O ATOM 593 CB THR A 41 -17.261 13.123 1.272 1.00 0.71 C ATOM 594 OG1 THR A 41 -18.278 13.388 2.247 1.00 1.41 O ATOM 595 CG2 THR A 41 -17.916 12.674 -0.029 1.00 1.53 C ATOM 0 H THR A 41 -15.256 11.572 0.029 1.00 0.46 H new ATOM 0 HA THR A 41 -15.934 12.350 2.793 1.00 0.53 H new ATOM 0 HB THR A 41 -16.692 14.033 1.082 1.00 0.71 H new ATOM 0 HG1 THR A 41 -18.526 12.553 2.696 1.00 1.41 H new ATOM 0 HG21 THR A 41 -18.606 13.444 -0.374 1.00 1.53 H new ATOM 0 HG22 THR A 41 -17.148 12.509 -0.785 1.00 1.53 H new ATOM 0 HG23 THR A 41 -18.463 11.747 0.140 1.00 1.53 H new ATOM 603 N GLN A 42 -16.414 9.688 1.270 1.00 0.41 N ATOM 604 CA GLN A 42 -17.039 8.374 1.251 1.00 0.35 C ATOM 605 C GLN A 42 -16.471 7.468 2.338 1.00 0.29 C ATOM 606 O GLN A 42 -15.256 7.394 2.531 1.00 0.31 O ATOM 607 CB GLN A 42 -16.882 7.724 -0.123 1.00 0.39 C ATOM 608 CG GLN A 42 -17.800 8.323 -1.180 1.00 0.59 C ATOM 609 CD GLN A 42 -19.263 8.202 -0.807 1.00 1.37 C ATOM 610 OE1 GLN A 42 -19.829 9.086 -0.164 1.00 1.89 O ATOM 611 NE2 GLN A 42 -19.887 7.106 -1.201 1.00 2.08 N ATOM 0 H GLN A 42 -15.531 9.747 0.763 1.00 0.41 H new ATOM 0 HA GLN A 42 -18.101 8.511 1.454 1.00 0.35 H new ATOM 0 HB2 GLN A 42 -15.847 7.827 -0.450 1.00 0.39 H new ATOM 0 HB3 GLN A 42 -17.085 6.656 -0.038 1.00 0.39 H new ATOM 0 HG2 GLN A 42 -17.549 9.374 -1.322 1.00 0.59 H new ATOM 0 HG3 GLN A 42 -17.628 7.823 -2.133 1.00 0.59 H new ATOM 0 HE21 GLN A 42 -19.384 6.396 -1.732 1.00 2.08 H new ATOM 0 HE22 GLN A 42 -20.872 6.970 -0.974 1.00 2.08 H new ATOM 620 N PRO A 43 -17.364 6.768 3.058 1.00 0.32 N ATOM 621 CA PRO A 43 -16.988 5.871 4.158 1.00 0.35 C ATOM 622 C PRO A 43 -16.317 4.595 3.652 1.00 0.31 C ATOM 623 O PRO A 43 -16.483 4.204 2.492 1.00 0.29 O ATOM 624 CB PRO A 43 -18.330 5.557 4.824 1.00 0.47 C ATOM 625 CG PRO A 43 -19.335 5.700 3.737 1.00 0.49 C ATOM 626 CD PRO A 43 -18.824 6.799 2.845 1.00 0.40 C ATOM 0 HA PRO A 43 -16.261 6.321 4.834 1.00 0.35 H new ATOM 0 HB2 PRO A 43 -18.339 4.550 5.241 1.00 0.47 H new ATOM 0 HB3 PRO A 43 -18.535 6.244 5.645 1.00 0.47 H new ATOM 0 HG2 PRO A 43 -19.447 4.768 3.183 1.00 0.49 H new ATOM 0 HG3 PRO A 43 -20.316 5.950 4.142 1.00 0.49 H new ATOM 0 HD2 PRO A 43 -19.081 6.620 1.801 1.00 0.40 H new ATOM 0 HD3 PRO A 43 -19.248 7.766 3.116 1.00 0.40 H new ATOM 634 N LYS A 44 -15.571 3.946 4.550 1.00 0.33 N ATOM 635 CA LYS A 44 -14.678 2.841 4.192 1.00 0.34 C ATOM 636 C LYS A 44 -15.420 1.648 3.597 1.00 0.36 C ATOM 637 O LYS A 44 -14.832 0.858 2.862 1.00 0.44 O ATOM 638 CB LYS A 44 -13.869 2.387 5.415 1.00 0.43 C ATOM 639 CG LYS A 44 -14.708 1.741 6.513 1.00 0.49 C ATOM 640 CD LYS A 44 -13.861 1.342 7.714 1.00 0.66 C ATOM 641 CE LYS A 44 -12.780 0.340 7.338 1.00 1.06 C ATOM 642 NZ LYS A 44 -11.911 -0.013 8.492 1.00 1.82 N1+ ATOM 0 H LYS A 44 -15.569 4.172 5.545 1.00 0.33 H new ATOM 0 HA LYS A 44 -14.006 3.223 3.423 1.00 0.34 H new ATOM 0 HB2 LYS A 44 -13.107 1.678 5.090 1.00 0.43 H new ATOM 0 HB3 LYS A 44 -13.346 3.248 5.831 1.00 0.43 H new ATOM 0 HG2 LYS A 44 -15.486 2.435 6.832 1.00 0.49 H new ATOM 0 HG3 LYS A 44 -15.211 0.860 6.115 1.00 0.49 H new ATOM 0 HD2 LYS A 44 -13.399 2.231 8.143 1.00 0.66 H new ATOM 0 HD3 LYS A 44 -14.502 0.913 8.484 1.00 0.66 H new ATOM 0 HE2 LYS A 44 -13.246 -0.564 6.947 1.00 1.06 H new ATOM 0 HE3 LYS A 44 -12.167 0.754 6.538 1.00 1.06 H new ATOM 0 HZ1 LYS A 44 -11.036 -0.456 8.145 1.00 1.82 H new ATOM 0 HZ2 LYS A 44 -11.675 0.848 9.025 1.00 1.82 H new ATOM 0 HZ3 LYS A 44 -12.413 -0.679 9.114 1.00 1.82 H new ATOM 656 N ALA A 45 -16.697 1.514 3.920 1.00 0.40 N ATOM 657 CA ALA A 45 -17.495 0.402 3.421 1.00 0.46 C ATOM 658 C ALA A 45 -18.006 0.667 2.007 1.00 0.48 C ATOM 659 O ALA A 45 -18.391 -0.257 1.292 1.00 0.58 O ATOM 660 CB ALA A 45 -18.657 0.134 4.359 1.00 0.59 C ATOM 0 H ALA A 45 -17.204 2.160 4.525 1.00 0.40 H new ATOM 0 HA ALA A 45 -16.854 -0.479 3.381 1.00 0.46 H new ATOM 0 HB1 ALA A 45 -19.248 -0.699 3.978 1.00 0.59 H new ATOM 0 HB2 ALA A 45 -18.275 -0.115 5.349 1.00 0.59 H new ATOM 0 HB3 ALA A 45 -19.284 1.023 4.425 1.00 0.59 H new ATOM 666 N SER A 46 -18.004 1.929 1.605 1.00 0.49 N ATOM 667 CA SER A 46 -18.488 2.303 0.286 1.00 0.63 C ATOM 668 C SER A 46 -17.313 2.568 -0.645 1.00 0.47 C ATOM 669 O SER A 46 -17.292 2.109 -1.787 1.00 0.61 O ATOM 670 CB SER A 46 -19.392 3.537 0.375 1.00 0.83 C ATOM 671 OG SER A 46 -19.937 3.866 -0.890 1.00 1.51 O ATOM 0 H SER A 46 -17.673 2.710 2.172 1.00 0.49 H new ATOM 0 HA SER A 46 -19.076 1.479 -0.118 1.00 0.63 H new ATOM 0 HB2 SER A 46 -20.199 3.349 1.084 1.00 0.83 H new ATOM 0 HB3 SER A 46 -18.821 4.382 0.759 1.00 0.83 H new ATOM 0 HG SER A 46 -20.511 4.656 -0.804 1.00 1.51 H new ATOM 677 N MET A 47 -16.331 3.302 -0.146 1.00 0.27 N ATOM 678 CA MET A 47 -15.132 3.600 -0.910 1.00 0.21 C ATOM 679 C MET A 47 -13.933 3.640 0.025 1.00 0.17 C ATOM 680 O MET A 47 -13.422 4.713 0.367 1.00 0.19 O ATOM 681 CB MET A 47 -15.271 4.936 -1.647 1.00 0.29 C ATOM 682 CG MET A 47 -14.110 5.235 -2.590 1.00 0.42 C ATOM 683 SD MET A 47 -14.067 4.145 -4.025 1.00 1.13 S ATOM 684 CE MET A 47 -15.443 4.778 -4.977 1.00 0.81 C ATOM 0 H MET A 47 -16.342 3.704 0.791 1.00 0.27 H new ATOM 0 HA MET A 47 -14.988 2.817 -1.655 1.00 0.21 H new ATOM 0 HB2 MET A 47 -16.200 4.932 -2.217 1.00 0.29 H new ATOM 0 HB3 MET A 47 -15.350 5.739 -0.915 1.00 0.29 H new ATOM 0 HG2 MET A 47 -14.181 6.269 -2.928 1.00 0.42 H new ATOM 0 HG3 MET A 47 -13.172 5.143 -2.043 1.00 0.42 H new ATOM 0 HE1 MET A 47 -15.437 4.327 -5.969 1.00 0.81 H new ATOM 0 HE2 MET A 47 -16.378 4.533 -4.473 1.00 0.81 H new ATOM 0 HE3 MET A 47 -15.354 5.860 -5.070 1.00 0.81 H new ATOM 694 N GLY A 48 -13.517 2.465 0.462 1.00 0.14 N ATOM 695 CA GLY A 48 -12.382 2.366 1.345 1.00 0.12 C ATOM 696 C GLY A 48 -11.102 2.129 0.586 1.00 0.11 C ATOM 697 O GLY A 48 -11.104 1.545 -0.502 1.00 0.13 O ATOM 0 H GLY A 48 -13.949 1.574 0.218 1.00 0.14 H new ATOM 0 HA2 GLY A 48 -12.294 3.282 1.928 1.00 0.12 H new ATOM 0 HA3 GLY A 48 -12.541 1.552 2.052 1.00 0.12 H new ATOM 701 N HIS A 49 -9.999 2.605 1.137 1.00 0.11 N ATOM 702 CA HIS A 49 -8.705 2.427 0.491 1.00 0.11 C ATOM 703 C HIS A 49 -7.674 1.937 1.488 1.00 0.12 C ATOM 704 O HIS A 49 -7.751 2.250 2.680 1.00 0.15 O ATOM 705 CB HIS A 49 -8.198 3.736 -0.135 1.00 0.12 C ATOM 706 CG HIS A 49 -9.071 4.315 -1.206 1.00 0.12 C ATOM 707 ND1 HIS A 49 -9.448 3.591 -2.312 1.00 0.13 N ATOM 708 CD2 HIS A 49 -9.589 5.560 -1.297 1.00 0.13 C ATOM 709 CE1 HIS A 49 -10.179 4.411 -3.044 1.00 0.14 C ATOM 710 NE2 HIS A 49 -10.292 5.620 -2.473 1.00 0.14 N ATOM 0 H HIS A 49 -9.970 3.113 2.021 1.00 0.11 H new ATOM 0 HA HIS A 49 -8.844 1.688 -0.298 1.00 0.11 H new ATOM 0 HB2 HIS A 49 -8.083 4.477 0.656 1.00 0.12 H new ATOM 0 HB3 HIS A 49 -7.207 3.559 -0.553 1.00 0.12 H new ATOM 0 HD2 HIS A 49 -9.471 6.358 -0.579 1.00 0.13 H new ATOM 0 HE1 HIS A 49 -10.631 4.142 -3.987 1.00 0.14 H new ATOM 0 HE2 HIS A 49 -10.800 6.424 -2.841 1.00 0.14 H new ATOM 718 N ASN A 50 -6.725 1.164 0.995 1.00 0.12 N ATOM 719 CA ASN A 50 -5.565 0.772 1.771 1.00 0.19 C ATOM 720 C ASN A 50 -4.339 0.774 0.865 1.00 0.24 C ATOM 721 O ASN A 50 -4.466 0.867 -0.354 1.00 0.43 O ATOM 722 CB ASN A 50 -5.763 -0.607 2.441 1.00 0.29 C ATOM 723 CG ASN A 50 -5.938 -1.767 1.466 1.00 0.67 C ATOM 724 OD1 ASN A 50 -5.433 -1.755 0.348 1.00 1.48 O ATOM 725 ND2 ASN A 50 -6.646 -2.798 1.898 1.00 0.69 N ATOM 0 H ASN A 50 -6.737 0.791 0.046 1.00 0.12 H new ATOM 0 HA ASN A 50 -5.421 1.491 2.578 1.00 0.19 H new ATOM 0 HB2 ASN A 50 -4.904 -0.813 3.080 1.00 0.29 H new ATOM 0 HB3 ASN A 50 -6.638 -0.559 3.089 1.00 0.29 H new ATOM 0 HD21 ASN A 50 -6.783 -3.610 1.296 1.00 0.69 H new ATOM 0 HD22 ASN A 50 -7.054 -2.781 2.833 1.00 0.69 H new ATOM 732 N LEU A 51 -3.162 0.711 1.451 1.00 0.17 N ATOM 733 CA LEU A 51 -1.944 0.646 0.671 1.00 0.17 C ATOM 734 C LEU A 51 -1.123 -0.552 1.117 1.00 0.17 C ATOM 735 O LEU A 51 -0.613 -0.597 2.238 1.00 0.20 O ATOM 736 CB LEU A 51 -1.146 1.953 0.795 1.00 0.18 C ATOM 737 CG LEU A 51 0.018 2.117 -0.192 1.00 0.20 C ATOM 738 CD1 LEU A 51 0.255 3.589 -0.493 1.00 0.20 C ATOM 739 CD2 LEU A 51 1.291 1.493 0.361 1.00 0.22 C ATOM 0 H LEU A 51 -3.023 0.703 2.461 1.00 0.17 H new ATOM 0 HA LEU A 51 -2.196 0.522 -0.382 1.00 0.17 H new ATOM 0 HB2 LEU A 51 -1.832 2.790 0.662 1.00 0.18 H new ATOM 0 HB3 LEU A 51 -0.751 2.022 1.809 1.00 0.18 H new ATOM 0 HG LEU A 51 -0.249 1.602 -1.115 1.00 0.20 H new ATOM 0 HD11 LEU A 51 1.084 3.688 -1.194 1.00 0.20 H new ATOM 0 HD12 LEU A 51 -0.645 4.020 -0.931 1.00 0.20 H new ATOM 0 HD13 LEU A 51 0.497 4.115 0.431 1.00 0.20 H new ATOM 0 HD21 LEU A 51 2.101 1.622 -0.357 1.00 0.22 H new ATOM 0 HD22 LEU A 51 1.557 1.979 1.300 1.00 0.22 H new ATOM 0 HD23 LEU A 51 1.128 0.430 0.537 1.00 0.22 H new ATOM 751 N VAL A 52 -1.040 -1.539 0.245 1.00 0.17 N ATOM 752 CA VAL A 52 -0.306 -2.757 0.526 1.00 0.20 C ATOM 753 C VAL A 52 0.928 -2.851 -0.359 1.00 0.22 C ATOM 754 O VAL A 52 0.844 -2.672 -1.573 1.00 0.30 O ATOM 755 CB VAL A 52 -1.196 -3.999 0.305 1.00 0.25 C ATOM 756 CG1 VAL A 52 -0.435 -5.285 0.593 1.00 1.25 C ATOM 757 CG2 VAL A 52 -2.450 -3.912 1.162 1.00 1.46 C ATOM 0 H VAL A 52 -1.479 -1.519 -0.676 1.00 0.17 H new ATOM 0 HA VAL A 52 0.003 -2.727 1.571 1.00 0.20 H new ATOM 0 HB VAL A 52 -1.491 -4.018 -0.744 1.00 0.25 H new ATOM 0 HG11 VAL A 52 -1.090 -6.140 0.428 1.00 1.25 H new ATOM 0 HG12 VAL A 52 0.427 -5.354 -0.071 1.00 1.25 H new ATOM 0 HG13 VAL A 52 -0.096 -5.283 1.629 1.00 1.25 H new ATOM 0 HG21 VAL A 52 -3.067 -4.795 0.995 1.00 1.46 H new ATOM 0 HG22 VAL A 52 -2.169 -3.860 2.214 1.00 1.46 H new ATOM 0 HG23 VAL A 52 -3.014 -3.019 0.892 1.00 1.46 H new ATOM 767 N ILE A 53 2.070 -3.117 0.259 1.00 0.21 N ATOM 768 CA ILE A 53 3.314 -3.284 -0.472 1.00 0.23 C ATOM 769 C ILE A 53 3.747 -4.737 -0.439 1.00 0.19 C ATOM 770 O ILE A 53 3.926 -5.322 0.634 1.00 0.20 O ATOM 771 CB ILE A 53 4.440 -2.388 0.091 1.00 0.31 C ATOM 772 CG1 ILE A 53 4.156 -0.923 -0.246 1.00 0.45 C ATOM 773 CG2 ILE A 53 5.799 -2.812 -0.458 1.00 0.30 C ATOM 774 CD1 ILE A 53 5.238 0.031 0.207 1.00 0.51 C ATOM 0 H ILE A 53 2.159 -3.222 1.270 1.00 0.21 H new ATOM 0 HA ILE A 53 3.131 -2.979 -1.502 1.00 0.23 H new ATOM 0 HB ILE A 53 4.467 -2.503 1.175 1.00 0.31 H new ATOM 0 HG12 ILE A 53 4.028 -0.827 -1.324 1.00 0.45 H new ATOM 0 HG13 ILE A 53 3.212 -0.631 0.214 1.00 0.45 H new ATOM 0 HG21 ILE A 53 6.575 -2.166 -0.047 1.00 0.30 H new ATOM 0 HG22 ILE A 53 5.999 -3.845 -0.175 1.00 0.30 H new ATOM 0 HG23 ILE A 53 5.795 -2.728 -1.545 1.00 0.30 H new ATOM 0 HD11 ILE A 53 4.964 1.049 -0.068 1.00 0.51 H new ATOM 0 HD12 ILE A 53 5.351 -0.035 1.289 1.00 0.51 H new ATOM 0 HD13 ILE A 53 6.180 -0.233 -0.273 1.00 0.51 H new ATOM 786 N ALA A 54 3.903 -5.315 -1.615 1.00 0.22 N ATOM 787 CA ALA A 54 4.283 -6.704 -1.731 1.00 0.27 C ATOM 788 C ALA A 54 5.137 -6.932 -2.963 1.00 0.31 C ATOM 789 O ALA A 54 5.226 -6.072 -3.844 1.00 0.30 O ATOM 790 CB ALA A 54 3.045 -7.580 -1.781 1.00 0.32 C ATOM 0 H ALA A 54 3.771 -4.838 -2.507 1.00 0.22 H new ATOM 0 HA ALA A 54 4.874 -6.972 -0.855 1.00 0.27 H new ATOM 0 HB1 ALA A 54 3.342 -8.625 -1.868 1.00 0.32 H new ATOM 0 HB2 ALA A 54 2.465 -7.443 -0.868 1.00 0.32 H new ATOM 0 HB3 ALA A 54 2.437 -7.302 -2.642 1.00 0.32 H new ATOM 796 N LYS A 55 5.776 -8.088 -3.000 1.00 0.43 N ATOM 797 CA LYS A 55 6.594 -8.487 -4.129 1.00 0.52 C ATOM 798 C LYS A 55 5.695 -8.762 -5.330 1.00 0.53 C ATOM 799 O LYS A 55 4.749 -9.537 -5.242 1.00 0.64 O ATOM 800 CB LYS A 55 7.406 -9.726 -3.732 1.00 0.69 C ATOM 801 CG LYS A 55 8.249 -10.320 -4.844 1.00 1.04 C ATOM 802 CD LYS A 55 9.353 -11.204 -4.283 1.00 1.03 C ATOM 803 CE LYS A 55 9.843 -12.208 -5.311 1.00 1.01 C ATOM 804 NZ LYS A 55 8.984 -13.422 -5.354 1.00 1.46 N1+ ATOM 0 H LYS A 55 5.742 -8.776 -2.248 1.00 0.43 H new ATOM 0 HA LYS A 55 7.288 -7.694 -4.407 1.00 0.52 H new ATOM 0 HB2 LYS A 55 8.060 -9.463 -2.901 1.00 0.69 H new ATOM 0 HB3 LYS A 55 6.720 -10.491 -3.368 1.00 0.69 H new ATOM 0 HG2 LYS A 55 7.616 -10.904 -5.512 1.00 1.04 H new ATOM 0 HG3 LYS A 55 8.688 -9.519 -5.439 1.00 1.04 H new ATOM 0 HD2 LYS A 55 10.186 -10.582 -3.955 1.00 1.03 H new ATOM 0 HD3 LYS A 55 8.985 -11.733 -3.404 1.00 1.03 H new ATOM 0 HE2 LYS A 55 9.860 -11.740 -6.295 1.00 1.01 H new ATOM 0 HE3 LYS A 55 10.868 -12.496 -5.077 1.00 1.01 H new ATOM 0 HZ1 LYS A 55 8.829 -13.703 -6.343 1.00 1.46 H new ATOM 0 HZ2 LYS A 55 9.453 -14.197 -4.844 1.00 1.46 H new ATOM 0 HZ3 LYS A 55 8.069 -13.216 -4.905 1.00 1.46 H new ATOM 818 N ALA A 56 6.006 -8.097 -6.446 1.00 0.49 N ATOM 819 CA ALA A 56 5.154 -8.093 -7.635 1.00 0.52 C ATOM 820 C ALA A 56 4.880 -9.496 -8.152 1.00 0.61 C ATOM 821 O ALA A 56 3.783 -9.785 -8.633 1.00 0.77 O ATOM 822 CB ALA A 56 5.793 -7.258 -8.729 1.00 0.53 C ATOM 0 H ALA A 56 6.858 -7.546 -6.549 1.00 0.49 H new ATOM 0 HA ALA A 56 4.198 -7.657 -7.347 1.00 0.52 H new ATOM 0 HB1 ALA A 56 5.152 -7.261 -9.610 1.00 0.53 H new ATOM 0 HB2 ALA A 56 5.922 -6.234 -8.377 1.00 0.53 H new ATOM 0 HB3 ALA A 56 6.765 -7.678 -8.986 1.00 0.53 H new ATOM 828 N GLU A 57 5.882 -10.356 -8.053 1.00 0.65 N ATOM 829 CA GLU A 57 5.759 -11.746 -8.471 1.00 0.79 C ATOM 830 C GLU A 57 4.708 -12.478 -7.632 1.00 0.71 C ATOM 831 O GLU A 57 4.096 -13.444 -8.085 1.00 0.77 O ATOM 832 CB GLU A 57 7.126 -12.428 -8.348 1.00 1.01 C ATOM 833 CG GLU A 57 7.144 -13.885 -8.766 1.00 1.69 C ATOM 834 CD GLU A 57 8.540 -14.470 -8.725 1.00 2.26 C ATOM 835 OE1 GLU A 57 9.005 -14.840 -7.629 1.00 2.89 O ATOM 836 OE2 GLU A 57 9.184 -14.552 -9.792 1.00 2.58 O1- ATOM 0 H GLU A 57 6.800 -10.112 -7.682 1.00 0.65 H new ATOM 0 HA GLU A 57 5.430 -11.781 -9.510 1.00 0.79 H new ATOM 0 HB2 GLU A 57 7.847 -11.880 -8.955 1.00 1.01 H new ATOM 0 HB3 GLU A 57 7.461 -12.356 -7.313 1.00 1.01 H new ATOM 0 HG2 GLU A 57 6.491 -14.459 -8.108 1.00 1.69 H new ATOM 0 HG3 GLU A 57 6.742 -13.978 -9.775 1.00 1.69 H new ATOM 843 N ASP A 58 4.479 -11.983 -6.426 1.00 0.66 N ATOM 844 CA ASP A 58 3.552 -12.610 -5.491 1.00 0.71 C ATOM 845 C ASP A 58 2.310 -11.753 -5.303 1.00 0.65 C ATOM 846 O ASP A 58 1.437 -12.080 -4.497 1.00 0.65 O ATOM 847 CB ASP A 58 4.233 -12.815 -4.137 1.00 0.88 C ATOM 848 CG ASP A 58 5.364 -13.815 -4.201 1.00 1.36 C ATOM 849 OD1 ASP A 58 6.466 -13.449 -4.654 1.00 2.15 O1- ATOM 850 OD2 ASP A 58 5.147 -14.979 -3.804 1.00 1.46 O ATOM 0 H ASP A 58 4.927 -11.140 -6.067 1.00 0.66 H new ATOM 0 HA ASP A 58 3.256 -13.574 -5.904 1.00 0.71 H new ATOM 0 HB2 ASP A 58 4.617 -11.860 -3.779 1.00 0.88 H new ATOM 0 HB3 ASP A 58 3.494 -13.153 -3.410 1.00 0.88 H new ATOM 855 N MET A 59 2.228 -10.668 -6.066 1.00 0.64 N ATOM 856 CA MET A 59 1.175 -9.671 -5.884 1.00 0.64 C ATOM 857 C MET A 59 -0.206 -10.287 -6.081 1.00 0.60 C ATOM 858 O MET A 59 -1.165 -9.905 -5.410 1.00 0.57 O ATOM 859 CB MET A 59 1.367 -8.504 -6.855 1.00 0.78 C ATOM 860 CG MET A 59 0.751 -7.206 -6.363 1.00 0.58 C ATOM 861 SD MET A 59 1.556 -6.598 -4.869 1.00 0.65 S ATOM 862 CE MET A 59 0.569 -5.151 -4.502 1.00 0.35 C ATOM 0 H MET A 59 2.881 -10.455 -6.820 1.00 0.64 H new ATOM 0 HA MET A 59 1.244 -9.299 -4.862 1.00 0.64 H new ATOM 0 HB2 MET A 59 2.433 -8.352 -7.023 1.00 0.78 H new ATOM 0 HB3 MET A 59 0.927 -8.765 -7.818 1.00 0.78 H new ATOM 0 HG2 MET A 59 0.823 -6.451 -7.146 1.00 0.58 H new ATOM 0 HG3 MET A 59 -0.310 -7.360 -6.166 1.00 0.58 H new ATOM 0 HE1 MET A 59 0.950 -4.670 -3.601 1.00 0.35 H new ATOM 0 HE2 MET A 59 0.623 -4.452 -5.337 1.00 0.35 H new ATOM 0 HE3 MET A 59 -0.468 -5.448 -4.344 1.00 0.35 H new ATOM 872 N ASP A 60 -0.296 -11.250 -6.991 1.00 0.65 N ATOM 873 CA ASP A 60 -1.558 -11.930 -7.263 1.00 0.72 C ATOM 874 C ASP A 60 -2.070 -12.645 -6.019 1.00 0.67 C ATOM 875 O ASP A 60 -3.252 -12.549 -5.677 1.00 0.70 O ATOM 876 CB ASP A 60 -1.399 -12.932 -8.404 1.00 0.87 C ATOM 877 CG ASP A 60 -2.651 -13.756 -8.614 1.00 1.41 C ATOM 878 OD1 ASP A 60 -3.660 -13.198 -9.091 1.00 1.42 O1- ATOM 879 OD2 ASP A 60 -2.638 -14.960 -8.290 1.00 2.27 O ATOM 0 H ASP A 60 0.489 -11.578 -7.553 1.00 0.65 H new ATOM 0 HA ASP A 60 -2.285 -11.173 -7.557 1.00 0.72 H new ATOM 0 HB2 ASP A 60 -1.157 -12.399 -9.324 1.00 0.87 H new ATOM 0 HB3 ASP A 60 -0.560 -13.595 -8.190 1.00 0.87 H new ATOM 884 N GLY A 61 -1.165 -13.337 -5.335 1.00 0.65 N ATOM 885 CA GLY A 61 -1.530 -14.045 -4.124 1.00 0.66 C ATOM 886 C GLY A 61 -1.907 -13.092 -3.014 1.00 0.59 C ATOM 887 O GLY A 61 -2.705 -13.422 -2.138 1.00 0.63 O ATOM 0 H GLY A 61 -0.183 -13.420 -5.599 1.00 0.65 H new ATOM 0 HA2 GLY A 61 -2.366 -14.713 -4.330 1.00 0.66 H new ATOM 0 HA3 GLY A 61 -0.696 -14.669 -3.801 1.00 0.66 H new ATOM 891 N VAL A 62 -1.334 -11.900 -3.062 1.00 0.52 N ATOM 892 CA VAL A 62 -1.626 -10.865 -2.086 1.00 0.48 C ATOM 893 C VAL A 62 -3.061 -10.368 -2.241 1.00 0.45 C ATOM 894 O VAL A 62 -3.812 -10.308 -1.268 1.00 0.46 O ATOM 895 CB VAL A 62 -0.638 -9.688 -2.216 1.00 0.48 C ATOM 896 CG1 VAL A 62 -1.027 -8.542 -1.296 1.00 0.46 C ATOM 897 CG2 VAL A 62 0.778 -10.158 -1.911 1.00 0.55 C ATOM 0 H VAL A 62 -0.658 -11.625 -3.774 1.00 0.52 H new ATOM 0 HA VAL A 62 -1.512 -11.300 -1.093 1.00 0.48 H new ATOM 0 HB VAL A 62 -0.676 -9.321 -3.242 1.00 0.48 H new ATOM 0 HG11 VAL A 62 -0.313 -7.726 -1.409 1.00 0.46 H new ATOM 0 HG12 VAL A 62 -2.025 -8.189 -1.556 1.00 0.46 H new ATOM 0 HG13 VAL A 62 -1.023 -8.888 -0.262 1.00 0.46 H new ATOM 0 HG21 VAL A 62 1.468 -9.319 -2.006 1.00 0.55 H new ATOM 0 HG22 VAL A 62 0.820 -10.550 -0.895 1.00 0.55 H new ATOM 0 HG23 VAL A 62 1.061 -10.942 -2.614 1.00 0.55 H new ATOM 907 N PHE A 63 -3.445 -10.029 -3.469 1.00 0.45 N ATOM 908 CA PHE A 63 -4.818 -9.603 -3.744 1.00 0.45 C ATOM 909 C PHE A 63 -5.799 -10.722 -3.424 1.00 0.49 C ATOM 910 O PHE A 63 -6.844 -10.493 -2.817 1.00 0.53 O ATOM 911 CB PHE A 63 -4.995 -9.182 -5.207 1.00 0.47 C ATOM 912 CG PHE A 63 -4.293 -7.906 -5.571 1.00 0.39 C ATOM 913 CD1 PHE A 63 -4.669 -6.708 -4.989 1.00 0.31 C ATOM 914 CD2 PHE A 63 -3.269 -7.902 -6.506 1.00 0.48 C ATOM 915 CE1 PHE A 63 -4.037 -5.529 -5.329 1.00 0.30 C ATOM 916 CE2 PHE A 63 -2.633 -6.727 -6.848 1.00 0.46 C ATOM 917 CZ PHE A 63 -3.017 -5.539 -6.260 1.00 0.35 C ATOM 0 H PHE A 63 -2.832 -10.040 -4.284 1.00 0.45 H new ATOM 0 HA PHE A 63 -5.022 -8.742 -3.107 1.00 0.45 H new ATOM 0 HB2 PHE A 63 -4.627 -9.982 -5.850 1.00 0.47 H new ATOM 0 HB3 PHE A 63 -6.059 -9.070 -5.415 1.00 0.47 H new ATOM 0 HD1 PHE A 63 -5.466 -6.695 -4.260 1.00 0.31 H new ATOM 0 HD2 PHE A 63 -2.966 -8.829 -6.971 1.00 0.48 H new ATOM 0 HE1 PHE A 63 -4.340 -4.600 -4.868 1.00 0.30 H new ATOM 0 HE2 PHE A 63 -1.835 -6.737 -7.576 1.00 0.46 H new ATOM 0 HZ PHE A 63 -2.520 -4.618 -6.528 1.00 0.35 H new ATOM 927 N LYS A 64 -5.440 -11.935 -3.823 1.00 0.51 N ATOM 928 CA LYS A 64 -6.295 -13.096 -3.632 1.00 0.57 C ATOM 929 C LYS A 64 -6.560 -13.336 -2.151 1.00 0.57 C ATOM 930 O LYS A 64 -7.704 -13.514 -1.735 1.00 0.61 O ATOM 931 CB LYS A 64 -5.636 -14.326 -4.261 1.00 0.67 C ATOM 932 CG LYS A 64 -6.475 -15.590 -4.193 1.00 1.35 C ATOM 933 CD LYS A 64 -5.778 -16.743 -4.892 1.00 1.76 C ATOM 934 CE LYS A 64 -6.605 -18.013 -4.832 1.00 2.16 C ATOM 935 NZ LYS A 64 -5.925 -19.148 -5.506 1.00 3.03 N1+ ATOM 0 H LYS A 64 -4.554 -12.140 -4.285 1.00 0.51 H new ATOM 0 HA LYS A 64 -7.252 -12.911 -4.119 1.00 0.57 H new ATOM 0 HB2 LYS A 64 -5.412 -14.109 -5.305 1.00 0.67 H new ATOM 0 HB3 LYS A 64 -4.684 -14.509 -3.762 1.00 0.67 H new ATOM 0 HG2 LYS A 64 -6.662 -15.851 -3.151 1.00 1.35 H new ATOM 0 HG3 LYS A 64 -7.445 -15.412 -4.656 1.00 1.35 H new ATOM 0 HD2 LYS A 64 -5.591 -16.479 -5.933 1.00 1.76 H new ATOM 0 HD3 LYS A 64 -4.807 -16.918 -4.428 1.00 1.76 H new ATOM 0 HE2 LYS A 64 -6.798 -18.272 -3.791 1.00 2.16 H new ATOM 0 HE3 LYS A 64 -7.573 -17.839 -5.302 1.00 2.16 H new ATOM 0 HZ1 LYS A 64 -6.522 -19.997 -5.443 1.00 3.03 H new ATOM 0 HZ2 LYS A 64 -5.763 -18.912 -6.506 1.00 3.03 H new ATOM 0 HZ3 LYS A 64 -5.013 -19.331 -5.042 1.00 3.03 H new ATOM 949 N ASP A 65 -5.501 -13.316 -1.355 1.00 0.58 N ATOM 950 CA ASP A 65 -5.620 -13.561 0.078 1.00 0.62 C ATOM 951 C ASP A 65 -6.262 -12.361 0.773 1.00 0.54 C ATOM 952 O ASP A 65 -6.884 -12.495 1.826 1.00 0.59 O ATOM 953 CB ASP A 65 -4.243 -13.860 0.674 1.00 0.74 C ATOM 954 CG ASP A 65 -4.314 -14.435 2.074 1.00 1.35 C ATOM 955 OD1 ASP A 65 -5.245 -15.224 2.358 1.00 1.26 O ATOM 956 OD2 ASP A 65 -3.415 -14.137 2.885 1.00 2.28 O1- ATOM 0 H ASP A 65 -4.550 -13.133 -1.675 1.00 0.58 H new ATOM 0 HA ASP A 65 -6.262 -14.428 0.236 1.00 0.62 H new ATOM 0 HB2 ASP A 65 -3.718 -14.561 0.026 1.00 0.74 H new ATOM 0 HB3 ASP A 65 -3.655 -12.942 0.694 1.00 0.74 H new ATOM 961 N GLY A 66 -6.126 -11.192 0.159 1.00 0.50 N ATOM 962 CA GLY A 66 -6.736 -9.990 0.697 1.00 0.47 C ATOM 963 C GLY A 66 -8.251 -10.037 0.631 1.00 0.43 C ATOM 964 O GLY A 66 -8.934 -9.647 1.577 1.00 0.40 O ATOM 0 H GLY A 66 -5.602 -11.054 -0.705 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -6.423 -9.858 1.733 1.00 0.47 H new ATOM 0 HA3 GLY A 66 -6.377 -9.123 0.143 1.00 0.47 H new ATOM 968 N VAL A 67 -8.774 -10.537 -0.485 1.00 0.49 N ATOM 969 CA VAL A 67 -10.218 -10.645 -0.685 1.00 0.52 C ATOM 970 C VAL A 67 -10.837 -11.602 0.333 1.00 0.52 C ATOM 971 O VAL A 67 -11.965 -11.402 0.790 1.00 0.59 O ATOM 972 CB VAL A 67 -10.554 -11.125 -2.117 1.00 0.66 C ATOM 973 CG1 VAL A 67 -12.058 -11.255 -2.318 1.00 1.04 C ATOM 974 CG2 VAL A 67 -9.969 -10.175 -3.149 1.00 0.92 C ATOM 0 H VAL A 67 -8.217 -10.876 -1.269 1.00 0.49 H new ATOM 0 HA VAL A 67 -10.640 -9.650 -0.544 1.00 0.52 H new ATOM 0 HB VAL A 67 -10.107 -12.110 -2.250 1.00 0.66 H new ATOM 0 HG11 VAL A 67 -12.261 -11.594 -3.334 1.00 1.04 H new ATOM 0 HG12 VAL A 67 -12.459 -11.978 -1.607 1.00 1.04 H new ATOM 0 HG13 VAL A 67 -12.532 -10.287 -2.157 1.00 1.04 H new ATOM 0 HG21 VAL A 67 -10.215 -10.529 -4.150 1.00 0.92 H new ATOM 0 HG22 VAL A 67 -10.386 -9.178 -3.003 1.00 0.92 H new ATOM 0 HG23 VAL A 67 -8.886 -10.136 -3.035 1.00 0.92 H new ATOM 984 N GLY A 68 -10.084 -12.632 0.698 1.00 0.50 N ATOM 985 CA GLY A 68 -10.560 -13.590 1.679 1.00 0.53 C ATOM 986 C GLY A 68 -10.520 -13.039 3.091 1.00 0.43 C ATOM 987 O GLY A 68 -11.107 -13.612 4.008 1.00 0.51 O ATOM 0 H GLY A 68 -9.151 -12.822 0.332 1.00 0.50 H new ATOM 0 HA2 GLY A 68 -11.582 -13.880 1.434 1.00 0.53 H new ATOM 0 HA3 GLY A 68 -9.951 -14.493 1.627 1.00 0.53 H new ATOM 991 N ALA A 69 -9.837 -11.917 3.266 1.00 0.38 N ATOM 992 CA ALA A 69 -9.708 -11.292 4.573 1.00 0.32 C ATOM 993 C ALA A 69 -10.564 -10.034 4.653 1.00 0.29 C ATOM 994 O ALA A 69 -10.106 -8.980 5.099 1.00 0.31 O ATOM 995 CB ALA A 69 -8.251 -10.965 4.856 1.00 0.35 C ATOM 0 H ALA A 69 -9.361 -11.419 2.514 1.00 0.38 H new ATOM 0 HA ALA A 69 -10.061 -11.993 5.330 1.00 0.32 H new ATOM 0 HB1 ALA A 69 -8.167 -10.498 5.837 1.00 0.35 H new ATOM 0 HB2 ALA A 69 -7.662 -11.882 4.839 1.00 0.35 H new ATOM 0 HB3 ALA A 69 -7.877 -10.280 4.095 1.00 0.35 H new ATOM 1001 N ALA A 70 -11.813 -10.159 4.226 1.00 0.33 N ATOM 1002 CA ALA A 70 -12.739 -9.032 4.182 1.00 0.41 C ATOM 1003 C ALA A 70 -12.947 -8.421 5.563 1.00 0.50 C ATOM 1004 O ALA A 70 -13.070 -7.205 5.698 1.00 0.62 O ATOM 1005 CB ALA A 70 -14.071 -9.471 3.593 1.00 0.52 C ATOM 0 H ALA A 70 -12.213 -11.039 3.901 1.00 0.33 H new ATOM 0 HA ALA A 70 -12.300 -8.265 3.544 1.00 0.41 H new ATOM 0 HB1 ALA A 70 -14.754 -8.622 3.565 1.00 0.52 H new ATOM 0 HB2 ALA A 70 -13.916 -9.845 2.581 1.00 0.52 H new ATOM 0 HB3 ALA A 70 -14.499 -10.261 4.210 1.00 0.52 H new ATOM 1011 N ASP A 71 -12.960 -9.268 6.583 1.00 0.53 N ATOM 1012 CA ASP A 71 -13.208 -8.820 7.950 1.00 0.70 C ATOM 1013 C ASP A 71 -12.038 -8.012 8.492 1.00 0.64 C ATOM 1014 O ASP A 71 -12.197 -7.222 9.423 1.00 0.84 O ATOM 1015 CB ASP A 71 -13.470 -10.011 8.876 1.00 0.91 C ATOM 1016 CG ASP A 71 -14.773 -10.720 8.575 1.00 1.72 C ATOM 1017 OD1 ASP A 71 -15.847 -10.152 8.864 1.00 2.44 O ATOM 1018 OD2 ASP A 71 -14.730 -11.862 8.071 1.00 2.17 O1- ATOM 0 H ASP A 71 -12.802 -10.271 6.491 1.00 0.53 H new ATOM 0 HA ASP A 71 -14.092 -8.183 7.922 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -12.648 -10.721 8.787 1.00 0.91 H new ATOM 0 HB3 ASP A 71 -13.482 -9.665 9.909 1.00 0.91 H new ATOM 1023 N THR A 72 -10.865 -8.203 7.913 1.00 0.48 N ATOM 1024 CA THR A 72 -9.679 -7.523 8.387 1.00 0.53 C ATOM 1025 C THR A 72 -9.182 -6.503 7.374 1.00 0.65 C ATOM 1026 O THR A 72 -8.009 -6.494 7.018 1.00 1.42 O ATOM 1027 CB THR A 72 -8.553 -8.519 8.726 1.00 0.64 C ATOM 1028 OG1 THR A 72 -8.367 -9.448 7.651 1.00 1.26 O ATOM 1029 CG2 THR A 72 -8.871 -9.276 10.005 1.00 1.46 C ATOM 0 H THR A 72 -10.712 -8.822 7.117 1.00 0.48 H new ATOM 0 HA THR A 72 -9.960 -6.997 9.300 1.00 0.53 H new ATOM 0 HB THR A 72 -7.634 -7.952 8.872 1.00 0.64 H new ATOM 0 HG1 THR A 72 -7.606 -9.165 7.102 1.00 1.26 H new ATOM 0 HG21 THR A 72 -8.063 -9.974 10.225 1.00 1.46 H new ATOM 0 HG22 THR A 72 -8.976 -8.570 10.829 1.00 1.46 H new ATOM 0 HG23 THR A 72 -9.802 -9.828 9.879 1.00 1.46 H new ATOM 1037 N ASP A 73 -10.100 -5.666 6.892 1.00 0.59 N ATOM 1038 CA ASP A 73 -9.751 -4.530 6.034 1.00 0.55 C ATOM 1039 C ASP A 73 -9.078 -4.982 4.738 1.00 0.43 C ATOM 1040 O ASP A 73 -8.297 -4.238 4.140 1.00 0.47 O ATOM 1041 CB ASP A 73 -8.840 -3.556 6.795 1.00 0.69 C ATOM 1042 CG ASP A 73 -9.553 -2.849 7.934 1.00 1.25 C ATOM 1043 OD1 ASP A 73 -9.849 -3.500 8.961 1.00 1.50 O1- ATOM 1044 OD2 ASP A 73 -9.827 -1.637 7.810 1.00 1.66 O ATOM 0 H ASP A 73 -11.098 -5.753 7.082 1.00 0.59 H new ATOM 0 HA ASP A 73 -10.677 -4.022 5.763 1.00 0.55 H new ATOM 0 HB2 ASP A 73 -7.984 -4.102 7.192 1.00 0.69 H new ATOM 0 HB3 ASP A 73 -8.450 -2.813 6.100 1.00 0.69 H new ATOM 1049 N TYR A 74 -9.397 -6.208 4.320 1.00 0.33 N ATOM 1050 CA TYR A 74 -8.845 -6.810 3.103 1.00 0.28 C ATOM 1051 C TYR A 74 -7.331 -6.973 3.192 1.00 0.35 C ATOM 1052 O TYR A 74 -6.633 -6.994 2.175 1.00 0.37 O ATOM 1053 CB TYR A 74 -9.223 -6.008 1.853 1.00 0.32 C ATOM 1054 CG TYR A 74 -10.699 -6.039 1.541 1.00 0.36 C ATOM 1055 CD1 TYR A 74 -11.340 -7.237 1.256 1.00 0.41 C ATOM 1056 CD2 TYR A 74 -11.449 -4.874 1.530 1.00 0.44 C ATOM 1057 CE1 TYR A 74 -12.689 -7.272 0.966 1.00 0.50 C ATOM 1058 CE2 TYR A 74 -12.800 -4.898 1.243 1.00 0.54 C ATOM 1059 CZ TYR A 74 -13.416 -6.099 0.963 1.00 0.57 C ATOM 1060 OH TYR A 74 -14.758 -6.126 0.671 1.00 0.68 O ATOM 0 H TYR A 74 -10.048 -6.815 4.818 1.00 0.33 H new ATOM 0 HA TYR A 74 -9.288 -7.802 3.015 1.00 0.28 H new ATOM 0 HB2 TYR A 74 -8.910 -4.973 1.987 1.00 0.32 H new ATOM 0 HB3 TYR A 74 -8.671 -6.400 0.999 1.00 0.32 H new ATOM 0 HD1 TYR A 74 -10.774 -8.157 1.261 1.00 0.41 H new ATOM 0 HD2 TYR A 74 -10.969 -3.932 1.749 1.00 0.44 H new ATOM 0 HE1 TYR A 74 -13.173 -8.212 0.743 1.00 0.50 H new ATOM 0 HE2 TYR A 74 -13.370 -3.981 1.238 1.00 0.54 H new ATOM 0 HH TYR A 74 -15.120 -5.216 0.713 1.00 0.68 H new ATOM 1070 N VAL A 75 -6.831 -7.081 4.412 1.00 0.45 N ATOM 1071 CA VAL A 75 -5.435 -7.402 4.638 1.00 0.57 C ATOM 1072 C VAL A 75 -5.347 -8.596 5.579 1.00 0.62 C ATOM 1073 O VAL A 75 -6.008 -8.635 6.617 1.00 0.66 O ATOM 1074 CB VAL A 75 -4.623 -6.202 5.200 1.00 0.72 C ATOM 1075 CG1 VAL A 75 -4.666 -5.029 4.233 1.00 1.12 C ATOM 1076 CG2 VAL A 75 -5.121 -5.773 6.571 1.00 1.38 C ATOM 0 H VAL A 75 -7.376 -6.950 5.264 1.00 0.45 H new ATOM 0 HA VAL A 75 -4.988 -7.647 3.675 1.00 0.57 H new ATOM 0 HB VAL A 75 -3.590 -6.533 5.313 1.00 0.72 H new ATOM 0 HG11 VAL A 75 -4.092 -4.198 4.643 1.00 1.12 H new ATOM 0 HG12 VAL A 75 -4.237 -5.330 3.277 1.00 1.12 H new ATOM 0 HG13 VAL A 75 -5.700 -4.718 4.085 1.00 1.12 H new ATOM 0 HG21 VAL A 75 -4.526 -4.932 6.927 1.00 1.38 H new ATOM 0 HG22 VAL A 75 -6.167 -5.474 6.501 1.00 1.38 H new ATOM 0 HG23 VAL A 75 -5.027 -6.605 7.269 1.00 1.38 H new ATOM 1156 N ARG A 81 4.438 -12.696 2.330 1.00 0.61 N ATOM 1157 CA ARG A 81 4.539 -12.264 0.938 1.00 0.73 C ATOM 1158 C ARG A 81 4.277 -10.767 0.877 1.00 0.72 C ATOM 1159 O ARG A 81 4.692 -10.072 -0.053 1.00 0.96 O ATOM 1160 CB ARG A 81 3.531 -13.015 0.058 1.00 0.87 C ATOM 1161 CG ARG A 81 3.583 -14.528 0.219 1.00 1.31 C ATOM 1162 CD ARG A 81 2.533 -15.224 -0.637 1.00 1.36 C ATOM 1163 NE ARG A 81 2.926 -15.308 -2.045 1.00 1.55 N ATOM 1164 CZ ARG A 81 2.141 -15.785 -3.013 1.00 1.73 C ATOM 1165 NH1 ARG A 81 0.905 -16.184 -2.739 1.00 1.75 N1+ ATOM 1166 NH2 ARG A 81 2.602 -15.863 -4.251 1.00 2.33 N ATOM 0 HA ARG A 81 5.537 -12.485 0.561 1.00 0.73 H new ATOM 0 HB2 ARG A 81 2.526 -12.668 0.296 1.00 0.87 H new ATOM 0 HB3 ARG A 81 3.716 -12.763 -0.986 1.00 0.87 H new ATOM 0 HG2 ARG A 81 4.574 -14.889 -0.056 1.00 1.31 H new ATOM 0 HG3 ARG A 81 3.429 -14.788 1.266 1.00 1.31 H new ATOM 0 HD2 ARG A 81 2.361 -16.228 -0.250 1.00 1.36 H new ATOM 0 HD3 ARG A 81 1.589 -14.686 -0.558 1.00 1.36 H new ATOM 0 HE ARG A 81 3.858 -14.982 -2.302 1.00 1.55 H new ATOM 0 HH11 ARG A 81 0.551 -16.127 -1.784 1.00 1.75 H new ATOM 0 HH12 ARG A 81 0.310 -16.548 -3.483 1.00 1.75 H new ATOM 0 HH21 ARG A 81 3.553 -15.559 -4.461 1.00 2.33 H new ATOM 0 HH22 ARG A 81 2.007 -16.227 -4.995 1.00 2.33 H new ATOM 1180 N VAL A 82 3.574 -10.291 1.895 1.00 0.60 N ATOM 1181 CA VAL A 82 3.290 -8.880 2.063 1.00 0.62 C ATOM 1182 C VAL A 82 4.346 -8.252 2.962 1.00 0.58 C ATOM 1183 O VAL A 82 4.683 -8.800 4.012 1.00 0.74 O ATOM 1184 CB VAL A 82 1.896 -8.673 2.694 1.00 0.69 C ATOM 1185 CG1 VAL A 82 1.579 -7.193 2.842 1.00 0.77 C ATOM 1186 CG2 VAL A 82 0.822 -9.370 1.872 1.00 0.78 C ATOM 0 H VAL A 82 3.184 -10.880 2.630 1.00 0.60 H new ATOM 0 HA VAL A 82 3.305 -8.405 1.082 1.00 0.62 H new ATOM 0 HB VAL A 82 1.909 -9.118 3.689 1.00 0.69 H new ATOM 0 HG11 VAL A 82 0.592 -7.075 3.289 1.00 0.77 H new ATOM 0 HG12 VAL A 82 2.326 -6.723 3.482 1.00 0.77 H new ATOM 0 HG13 VAL A 82 1.592 -6.718 1.861 1.00 0.77 H new ATOM 0 HG21 VAL A 82 -0.152 -9.211 2.335 1.00 0.78 H new ATOM 0 HG22 VAL A 82 0.814 -8.961 0.862 1.00 0.78 H new ATOM 0 HG23 VAL A 82 1.033 -10.439 1.829 1.00 0.78 H new ATOM 1196 N VAL A 83 4.877 -7.117 2.543 1.00 0.42 N ATOM 1197 CA VAL A 83 5.895 -6.420 3.311 1.00 0.42 C ATOM 1198 C VAL A 83 5.252 -5.464 4.305 1.00 0.38 C ATOM 1199 O VAL A 83 5.697 -5.350 5.446 1.00 0.43 O ATOM 1200 CB VAL A 83 6.857 -5.641 2.390 1.00 0.47 C ATOM 1201 CG1 VAL A 83 7.838 -4.810 3.201 1.00 0.65 C ATOM 1202 CG2 VAL A 83 7.602 -6.598 1.481 1.00 0.91 C ATOM 0 H VAL A 83 4.619 -6.656 1.671 1.00 0.42 H new ATOM 0 HA VAL A 83 6.469 -7.171 3.854 1.00 0.42 H new ATOM 0 HB VAL A 83 6.265 -4.961 1.778 1.00 0.47 H new ATOM 0 HG11 VAL A 83 8.504 -4.272 2.526 1.00 0.65 H new ATOM 0 HG12 VAL A 83 7.289 -4.096 3.815 1.00 0.65 H new ATOM 0 HG13 VAL A 83 8.426 -5.465 3.844 1.00 0.65 H new ATOM 0 HG21 VAL A 83 8.277 -6.036 0.836 1.00 0.91 H new ATOM 0 HG22 VAL A 83 8.177 -7.300 2.085 1.00 0.91 H new ATOM 0 HG23 VAL A 83 6.888 -7.147 0.867 1.00 0.91 H new ATOM 1212 N ALA A 84 4.200 -4.790 3.870 1.00 0.35 N ATOM 1213 CA ALA A 84 3.501 -3.838 4.716 1.00 0.34 C ATOM 1214 C ALA A 84 2.095 -3.588 4.197 1.00 0.31 C ATOM 1215 O ALA A 84 1.831 -3.742 3.003 1.00 0.31 O ATOM 1216 CB ALA A 84 4.280 -2.537 4.799 1.00 0.36 C ATOM 0 H ALA A 84 3.811 -4.886 2.932 1.00 0.35 H new ATOM 0 HA ALA A 84 3.422 -4.260 5.718 1.00 0.34 H new ATOM 0 HB1 ALA A 84 3.745 -1.833 5.436 1.00 0.36 H new ATOM 0 HB2 ALA A 84 5.267 -2.730 5.220 1.00 0.36 H new ATOM 0 HB3 ALA A 84 4.388 -2.113 3.801 1.00 0.36 H new ATOM 1222 N HIS A 85 1.195 -3.213 5.095 1.00 0.30 N ATOM 1223 CA HIS A 85 -0.197 -2.977 4.736 1.00 0.28 C ATOM 1224 C HIS A 85 -0.858 -2.012 5.710 1.00 0.28 C ATOM 1225 O HIS A 85 -0.647 -2.093 6.920 1.00 0.36 O ATOM 1226 CB HIS A 85 -0.982 -4.301 4.703 1.00 0.31 C ATOM 1227 CG HIS A 85 -0.821 -5.149 5.936 1.00 0.78 C ATOM 1228 ND1 HIS A 85 -1.674 -5.089 7.020 1.00 0.86 N ATOM 1229 CD2 HIS A 85 0.099 -6.097 6.244 1.00 1.53 C ATOM 1230 CE1 HIS A 85 -1.286 -5.961 7.934 1.00 1.53 C ATOM 1231 NE2 HIS A 85 -0.215 -6.583 7.484 1.00 1.96 N ATOM 0 H HIS A 85 1.405 -3.065 6.082 1.00 0.30 H new ATOM 0 HA HIS A 85 -0.210 -2.531 3.742 1.00 0.28 H new ATOM 0 HB2 HIS A 85 -2.040 -4.079 4.565 1.00 0.31 H new ATOM 0 HB3 HIS A 85 -0.662 -4.878 3.835 1.00 0.31 H new ATOM 0 HD2 HIS A 85 0.927 -6.410 5.625 1.00 1.53 H new ATOM 0 HE1 HIS A 85 -1.765 -6.134 8.887 1.00 1.53 H new ATOM 0 HE2 HIS A 85 0.298 -7.311 7.981 1.00 1.96 H new ATOM 1240 N THR A 86 -1.647 -1.094 5.176 1.00 0.25 N ATOM 1241 CA THR A 86 -2.449 -0.208 6.000 1.00 0.27 C ATOM 1242 C THR A 86 -3.834 -0.816 6.199 1.00 0.31 C ATOM 1243 O THR A 86 -4.125 -1.892 5.670 1.00 0.50 O ATOM 1244 CB THR A 86 -2.605 1.190 5.362 1.00 0.24 C ATOM 1245 OG1 THR A 86 -3.320 1.089 4.126 1.00 0.27 O ATOM 1246 CG2 THR A 86 -1.255 1.842 5.106 1.00 0.29 C ATOM 0 H THR A 86 -1.749 -0.944 4.172 1.00 0.25 H new ATOM 0 HA THR A 86 -1.936 -0.091 6.955 1.00 0.27 H new ATOM 0 HB THR A 86 -3.160 1.811 6.065 1.00 0.24 H new ATOM 0 HG1 THR A 86 -3.416 1.980 3.730 1.00 0.27 H new ATOM 0 HG21 THR A 86 -1.404 2.824 4.657 1.00 0.29 H new ATOM 0 HG22 THR A 86 -0.719 1.952 6.049 1.00 0.29 H new ATOM 0 HG23 THR A 86 -0.672 1.218 4.429 1.00 0.29 H new ATOM 1254 N LYS A 87 -4.680 -0.138 6.955 1.00 0.29 N ATOM 1255 CA LYS A 87 -6.063 -0.560 7.116 1.00 0.32 C ATOM 1256 C LYS A 87 -6.949 0.222 6.156 1.00 0.29 C ATOM 1257 O LYS A 87 -6.477 1.142 5.482 1.00 0.35 O ATOM 1258 CB LYS A 87 -6.526 -0.335 8.557 1.00 0.40 C ATOM 1259 CG LYS A 87 -5.672 -1.052 9.585 1.00 1.07 C ATOM 1260 CD LYS A 87 -6.148 -0.768 10.998 1.00 1.29 C ATOM 1261 CE LYS A 87 -5.304 -1.503 12.024 1.00 1.83 C ATOM 1262 NZ LYS A 87 -5.758 -1.237 13.412 1.00 2.85 N1+ ATOM 0 H LYS A 87 -4.434 0.708 7.468 1.00 0.29 H new ATOM 0 HA LYS A 87 -6.137 -1.624 6.892 1.00 0.32 H new ATOM 0 HB2 LYS A 87 -6.517 0.734 8.771 1.00 0.40 H new ATOM 0 HB3 LYS A 87 -7.558 -0.671 8.655 1.00 0.40 H new ATOM 0 HG2 LYS A 87 -5.701 -2.126 9.399 1.00 1.07 H new ATOM 0 HG3 LYS A 87 -4.633 -0.738 9.480 1.00 1.07 H new ATOM 0 HD2 LYS A 87 -6.105 0.304 11.190 1.00 1.29 H new ATOM 0 HD3 LYS A 87 -7.191 -1.068 11.100 1.00 1.29 H new ATOM 0 HE2 LYS A 87 -5.347 -2.574 11.828 1.00 1.83 H new ATOM 0 HE3 LYS A 87 -4.262 -1.201 11.919 1.00 1.83 H new ATOM 0 HZ1 LYS A 87 -5.155 -1.758 14.080 1.00 2.85 H new ATOM 0 HZ2 LYS A 87 -5.693 -0.218 13.609 1.00 2.85 H new ATOM 0 HZ3 LYS A 87 -6.744 -1.549 13.520 1.00 2.85 H new ATOM 1276 N LEU A 88 -8.224 -0.141 6.094 1.00 0.30 N ATOM 1277 CA LEU A 88 -9.172 0.568 5.251 1.00 0.37 C ATOM 1278 C LEU A 88 -9.568 1.865 5.923 1.00 0.36 C ATOM 1279 O LEU A 88 -9.979 1.873 7.084 1.00 0.50 O ATOM 1280 CB LEU A 88 -10.431 -0.263 4.987 1.00 0.52 C ATOM 1281 CG LEU A 88 -10.272 -1.466 4.059 1.00 0.56 C ATOM 1282 CD1 LEU A 88 -11.607 -2.181 3.915 1.00 1.24 C ATOM 1283 CD2 LEU A 88 -9.747 -1.032 2.694 1.00 0.92 C ATOM 0 H LEU A 88 -8.623 -0.921 6.617 1.00 0.30 H new ATOM 0 HA LEU A 88 -8.687 0.763 4.294 1.00 0.37 H new ATOM 0 HB2 LEU A 88 -10.812 -0.619 5.944 1.00 0.52 H new ATOM 0 HB3 LEU A 88 -11.192 0.394 4.566 1.00 0.52 H new ATOM 0 HG LEU A 88 -9.545 -2.152 4.494 1.00 0.56 H new ATOM 0 HD11 LEU A 88 -11.491 -3.039 3.252 1.00 1.24 H new ATOM 0 HD12 LEU A 88 -11.945 -2.522 4.894 1.00 1.24 H new ATOM 0 HD13 LEU A 88 -12.343 -1.496 3.495 1.00 1.24 H new ATOM 0 HD21 LEU A 88 -9.642 -1.905 2.050 1.00 0.92 H new ATOM 0 HD22 LEU A 88 -10.447 -0.330 2.241 1.00 0.92 H new ATOM 0 HD23 LEU A 88 -8.776 -0.550 2.814 1.00 0.92 H new ATOM 1295 N ILE A 89 -9.434 2.956 5.204 1.00 0.31 N ATOM 1296 CA ILE A 89 -9.768 4.258 5.749 1.00 0.31 C ATOM 1297 C ILE A 89 -10.860 4.936 4.939 1.00 0.33 C ATOM 1298 O ILE A 89 -10.885 4.851 3.708 1.00 0.35 O ATOM 1299 CB ILE A 89 -8.525 5.165 5.818 1.00 0.27 C ATOM 1300 CG1 ILE A 89 -7.800 5.195 4.469 1.00 0.23 C ATOM 1301 CG2 ILE A 89 -7.596 4.683 6.920 1.00 0.28 C ATOM 1302 CD1 ILE A 89 -6.615 6.131 4.440 1.00 0.21 C ATOM 0 H ILE A 89 -9.097 2.971 4.241 1.00 0.31 H new ATOM 0 HA ILE A 89 -10.141 4.097 6.761 1.00 0.31 H new ATOM 0 HB ILE A 89 -8.843 6.182 6.048 1.00 0.27 H new ATOM 0 HG12 ILE A 89 -7.463 4.188 4.225 1.00 0.23 H new ATOM 0 HG13 ILE A 89 -8.506 5.492 3.693 1.00 0.23 H new ATOM 0 HG21 ILE A 89 -6.719 5.328 6.964 1.00 0.28 H new ATOM 0 HG22 ILE A 89 -8.118 4.715 7.876 1.00 0.28 H new ATOM 0 HG23 ILE A 89 -7.284 3.660 6.711 1.00 0.28 H new ATOM 0 HD11 ILE A 89 -6.151 6.100 3.454 1.00 0.21 H new ATOM 0 HD12 ILE A 89 -6.948 7.147 4.653 1.00 0.21 H new ATOM 0 HD13 ILE A 89 -5.889 5.822 5.192 1.00 0.21 H new ATOM 1314 N GLY A 90 -11.778 5.581 5.648 1.00 0.34 N ATOM 1315 CA GLY A 90 -12.842 6.324 5.006 1.00 0.37 C ATOM 1316 C GLY A 90 -12.487 7.784 4.817 1.00 0.51 C ATOM 1317 O GLY A 90 -11.333 8.176 5.000 1.00 0.79 O ATOM 0 H GLY A 90 -11.803 5.601 6.667 1.00 0.34 H new ATOM 0 HA2 GLY A 90 -13.061 5.877 4.036 1.00 0.37 H new ATOM 0 HA3 GLY A 90 -13.749 6.247 5.605 1.00 0.37 H new ATOM 1321 N GLY A 91 -13.477 8.585 4.450 1.00 0.60 N ATOM 1322 CA GLY A 91 -13.243 9.988 4.164 1.00 0.81 C ATOM 1323 C GLY A 91 -12.818 10.775 5.387 1.00 0.57 C ATOM 1324 O GLY A 91 -13.639 11.091 6.247 1.00 0.70 O ATOM 0 H GLY A 91 -14.446 8.286 4.344 1.00 0.60 H new ATOM 0 HA2 GLY A 91 -12.473 10.074 3.397 1.00 0.81 H new ATOM 0 HA3 GLY A 91 -14.152 10.427 3.754 1.00 0.81 H new ATOM 1328 N GLY A 92 -11.530 11.082 5.467 1.00 0.54 N ATOM 1329 CA GLY A 92 -11.016 11.862 6.575 1.00 0.56 C ATOM 1330 C GLY A 92 -10.038 11.073 7.416 1.00 0.52 C ATOM 1331 O GLY A 92 -9.180 11.644 8.090 1.00 0.80 O ATOM 0 H GLY A 92 -10.829 10.803 4.780 1.00 0.54 H new ATOM 0 HA2 GLY A 92 -10.526 12.757 6.192 1.00 0.56 H new ATOM 0 HA3 GLY A 92 -11.845 12.195 7.199 1.00 0.56 H new ATOM 1335 N GLU A 93 -10.143 9.755 7.354 1.00 0.34 N ATOM 1336 CA GLU A 93 -9.296 8.888 8.158 1.00 0.27 C ATOM 1337 C GLU A 93 -7.939 8.697 7.496 1.00 0.23 C ATOM 1338 O GLU A 93 -7.755 9.021 6.318 1.00 0.29 O ATOM 1339 CB GLU A 93 -9.959 7.528 8.375 1.00 0.30 C ATOM 1340 CG GLU A 93 -11.250 7.576 9.175 1.00 0.38 C ATOM 1341 CD GLU A 93 -11.837 6.197 9.382 1.00 1.32 C ATOM 1342 OE1 GLU A 93 -12.153 5.524 8.380 1.00 2.34 O1- ATOM 1343 OE2 GLU A 93 -11.969 5.766 10.547 1.00 1.33 O ATOM 0 H GLU A 93 -10.806 9.262 6.756 1.00 0.34 H new ATOM 0 HA GLU A 93 -9.154 9.368 9.126 1.00 0.27 H new ATOM 0 HB2 GLU A 93 -10.165 7.079 7.403 1.00 0.30 H new ATOM 0 HB3 GLU A 93 -9.254 6.872 8.886 1.00 0.30 H new ATOM 0 HG2 GLU A 93 -11.060 8.039 10.143 1.00 0.38 H new ATOM 0 HG3 GLU A 93 -11.974 8.205 8.658 1.00 0.38 H new ATOM 1350 N GLU A 94 -6.993 8.171 8.258 1.00 0.21 N ATOM 1351 CA GLU A 94 -5.658 7.912 7.749 1.00 0.21 C ATOM 1352 C GLU A 94 -5.087 6.647 8.379 1.00 0.22 C ATOM 1353 O GLU A 94 -5.501 6.241 9.467 1.00 0.28 O ATOM 1354 CB GLU A 94 -4.742 9.113 8.017 1.00 0.25 C ATOM 1355 CG GLU A 94 -4.593 9.472 9.484 1.00 0.83 C ATOM 1356 CD GLU A 94 -3.864 10.783 9.677 1.00 1.27 C ATOM 1357 OE1 GLU A 94 -2.617 10.774 9.753 1.00 1.86 O ATOM 1358 OE2 GLU A 94 -4.540 11.831 9.743 1.00 1.67 O1- ATOM 0 H GLU A 94 -7.128 7.914 9.236 1.00 0.21 H new ATOM 0 HA GLU A 94 -5.718 7.761 6.671 1.00 0.21 H new ATOM 0 HB2 GLU A 94 -3.755 8.901 7.605 1.00 0.25 H new ATOM 0 HB3 GLU A 94 -5.132 9.979 7.481 1.00 0.25 H new ATOM 0 HG2 GLU A 94 -5.579 9.535 9.943 1.00 0.83 H new ATOM 0 HG3 GLU A 94 -4.052 8.678 9.998 1.00 0.83 H new ATOM 1365 N SER A 95 -4.160 6.019 7.677 1.00 0.22 N ATOM 1366 CA SER A 95 -3.501 4.824 8.173 1.00 0.27 C ATOM 1367 C SER A 95 -2.047 4.838 7.720 1.00 0.23 C ATOM 1368 O SER A 95 -1.699 5.536 6.770 1.00 0.29 O ATOM 1369 CB SER A 95 -4.223 3.563 7.677 1.00 0.37 C ATOM 1370 OG SER A 95 -3.716 2.392 8.300 1.00 1.35 O ATOM 0 H SER A 95 -3.845 6.320 6.755 1.00 0.22 H new ATOM 0 HA SER A 95 -3.536 4.812 9.262 1.00 0.27 H new ATOM 0 HB2 SER A 95 -5.290 3.651 7.880 1.00 0.37 H new ATOM 0 HB3 SER A 95 -4.109 3.479 6.596 1.00 0.37 H new ATOM 0 HG SER A 95 -4.388 2.032 8.916 1.00 1.35 H new ATOM 1376 N SER A 96 -1.203 4.081 8.393 1.00 0.28 N ATOM 1377 CA SER A 96 0.221 4.117 8.129 1.00 0.25 C ATOM 1378 C SER A 96 0.836 2.732 8.272 1.00 0.27 C ATOM 1379 O SER A 96 0.248 1.841 8.888 1.00 0.35 O ATOM 1380 CB SER A 96 0.888 5.104 9.090 1.00 0.29 C ATOM 1381 OG SER A 96 0.426 4.907 10.418 1.00 1.00 O ATOM 0 H SER A 96 -1.480 3.432 9.129 1.00 0.28 H new ATOM 0 HA SER A 96 0.383 4.446 7.103 1.00 0.25 H new ATOM 0 HB2 SER A 96 1.970 4.978 9.054 1.00 0.29 H new ATOM 0 HB3 SER A 96 0.676 6.125 8.774 1.00 0.29 H new ATOM 0 HG SER A 96 0.866 5.547 11.016 1.00 1.00 H new ATOM 1387 N LEU A 97 2.006 2.556 7.683 1.00 0.22 N ATOM 1388 CA LEU A 97 2.742 1.309 7.798 1.00 0.25 C ATOM 1389 C LEU A 97 4.233 1.586 7.899 1.00 0.24 C ATOM 1390 O LEU A 97 4.697 2.672 7.543 1.00 0.21 O ATOM 1391 CB LEU A 97 2.436 0.392 6.600 1.00 0.26 C ATOM 1392 CG LEU A 97 2.682 0.995 5.200 1.00 0.23 C ATOM 1393 CD1 LEU A 97 4.165 1.004 4.843 1.00 0.23 C ATOM 1394 CD2 LEU A 97 1.903 0.227 4.145 1.00 0.25 C ATOM 0 H LEU A 97 2.469 3.266 7.116 1.00 0.22 H new ATOM 0 HA LEU A 97 2.425 0.798 8.707 1.00 0.25 H new ATOM 0 HB2 LEU A 97 3.041 -0.510 6.696 1.00 0.26 H new ATOM 0 HB3 LEU A 97 1.392 0.084 6.662 1.00 0.26 H new ATOM 0 HG LEU A 97 2.334 2.028 5.225 1.00 0.23 H new ATOM 0 HD11 LEU A 97 4.298 1.436 3.851 1.00 0.23 H new ATOM 0 HD12 LEU A 97 4.712 1.600 5.574 1.00 0.23 H new ATOM 0 HD13 LEU A 97 4.547 -0.017 4.849 1.00 0.23 H new ATOM 0 HD21 LEU A 97 2.088 0.666 3.165 1.00 0.25 H new ATOM 0 HD22 LEU A 97 2.223 -0.815 4.143 1.00 0.25 H new ATOM 0 HD23 LEU A 97 0.838 0.278 4.370 1.00 0.25 H new ATOM 1406 N THR A 98 4.972 0.604 8.382 1.00 0.31 N ATOM 1407 CA THR A 98 6.418 0.689 8.446 1.00 0.31 C ATOM 1408 C THR A 98 7.039 -0.570 7.871 1.00 0.32 C ATOM 1409 O THR A 98 6.705 -1.682 8.283 1.00 0.41 O ATOM 1410 CB THR A 98 6.913 0.892 9.888 1.00 0.37 C ATOM 1411 OG1 THR A 98 5.927 0.422 10.822 1.00 1.14 O ATOM 1412 CG2 THR A 98 7.229 2.352 10.152 1.00 0.79 C ATOM 0 H THR A 98 4.588 -0.271 8.739 1.00 0.31 H new ATOM 0 HA THR A 98 6.722 1.555 7.858 1.00 0.31 H new ATOM 0 HB THR A 98 7.829 0.315 10.018 1.00 0.37 H new ATOM 0 HG1 THR A 98 6.253 0.555 11.737 1.00 1.14 H new ATOM 0 HG21 THR A 98 7.577 2.469 11.178 1.00 0.79 H new ATOM 0 HG22 THR A 98 8.006 2.686 9.465 1.00 0.79 H new ATOM 0 HG23 THR A 98 6.331 2.951 10.003 1.00 0.79 H new ATOM 1420 N LEU A 99 7.934 -0.398 6.917 1.00 0.30 N ATOM 1421 CA LEU A 99 8.532 -1.532 6.236 1.00 0.34 C ATOM 1422 C LEU A 99 10.051 -1.466 6.292 1.00 0.32 C ATOM 1423 O LEU A 99 10.634 -0.391 6.467 1.00 0.29 O ATOM 1424 CB LEU A 99 8.041 -1.587 4.782 1.00 0.37 C ATOM 1425 CG LEU A 99 8.455 -0.414 3.889 1.00 0.37 C ATOM 1426 CD1 LEU A 99 9.728 -0.743 3.126 1.00 0.42 C ATOM 1427 CD2 LEU A 99 7.337 -0.059 2.924 1.00 0.49 C ATOM 0 H LEU A 99 8.263 0.513 6.596 1.00 0.30 H new ATOM 0 HA LEU A 99 8.223 -2.445 6.746 1.00 0.34 H new ATOM 0 HB2 LEU A 99 8.408 -2.509 4.330 1.00 0.37 H new ATOM 0 HB3 LEU A 99 6.953 -1.646 4.789 1.00 0.37 H new ATOM 0 HG LEU A 99 8.650 0.448 4.527 1.00 0.37 H new ATOM 0 HD11 LEU A 99 10.005 0.104 2.498 1.00 0.42 H new ATOM 0 HD12 LEU A 99 10.532 -0.949 3.832 1.00 0.42 H new ATOM 0 HD13 LEU A 99 9.561 -1.620 2.500 1.00 0.42 H new ATOM 0 HD21 LEU A 99 7.649 0.777 2.297 1.00 0.49 H new ATOM 0 HD22 LEU A 99 7.112 -0.920 2.295 1.00 0.49 H new ATOM 0 HD23 LEU A 99 6.446 0.222 3.486 1.00 0.49 H new ATOM 1439 N ASP A 100 10.675 -2.628 6.154 1.00 0.38 N ATOM 1440 CA ASP A 100 12.127 -2.737 6.126 1.00 0.40 C ATOM 1441 C ASP A 100 12.632 -2.621 4.689 1.00 0.38 C ATOM 1442 O ASP A 100 12.422 -3.524 3.877 1.00 0.42 O ATOM 1443 CB ASP A 100 12.563 -4.079 6.726 1.00 0.50 C ATOM 1444 CG ASP A 100 14.069 -4.257 6.742 1.00 1.26 C ATOM 1445 OD1 ASP A 100 14.719 -3.764 7.686 1.00 1.72 O ATOM 1446 OD2 ASP A 100 14.610 -4.902 5.824 1.00 2.08 O1- ATOM 0 H ASP A 100 10.190 -3.520 6.058 1.00 0.38 H new ATOM 0 HA ASP A 100 12.554 -1.928 6.718 1.00 0.40 H new ATOM 0 HB2 ASP A 100 12.182 -4.157 7.744 1.00 0.50 H new ATOM 0 HB3 ASP A 100 12.112 -4.890 6.154 1.00 0.50 H new ATOM 1451 N PRO A 101 13.287 -1.491 4.356 1.00 0.38 N ATOM 1452 CA PRO A 101 13.798 -1.223 3.004 1.00 0.41 C ATOM 1453 C PRO A 101 14.708 -2.324 2.478 1.00 0.39 C ATOM 1454 O PRO A 101 14.689 -2.640 1.290 1.00 0.43 O ATOM 1455 CB PRO A 101 14.593 0.077 3.161 1.00 0.46 C ATOM 1456 CG PRO A 101 14.039 0.734 4.378 1.00 0.53 C ATOM 1457 CD PRO A 101 13.560 -0.373 5.278 1.00 0.43 C ATOM 0 HA PRO A 101 12.981 -1.162 2.285 1.00 0.41 H new ATOM 0 HB2 PRO A 101 15.658 -0.125 3.274 1.00 0.46 H new ATOM 0 HB3 PRO A 101 14.481 0.715 2.284 1.00 0.46 H new ATOM 0 HG2 PRO A 101 14.800 1.336 4.874 1.00 0.53 H new ATOM 0 HG3 PRO A 101 13.220 1.405 4.118 1.00 0.53 H new ATOM 0 HD2 PRO A 101 14.315 -0.641 6.017 1.00 0.43 H new ATOM 0 HD3 PRO A 101 12.665 -0.081 5.827 1.00 0.43 H new ATOM 1465 N ALA A 102 15.482 -2.928 3.367 1.00 0.42 N ATOM 1466 CA ALA A 102 16.462 -3.927 2.973 1.00 0.48 C ATOM 1467 C ALA A 102 15.791 -5.224 2.531 1.00 0.46 C ATOM 1468 O ALA A 102 16.436 -6.107 1.969 1.00 0.49 O ATOM 1469 CB ALA A 102 17.430 -4.187 4.114 1.00 0.62 C ATOM 0 H ALA A 102 15.450 -2.742 4.369 1.00 0.42 H new ATOM 0 HA ALA A 102 17.017 -3.538 2.120 1.00 0.48 H new ATOM 0 HB1 ALA A 102 18.160 -4.937 3.808 1.00 0.62 H new ATOM 0 HB2 ALA A 102 17.946 -3.262 4.371 1.00 0.62 H new ATOM 0 HB3 ALA A 102 16.880 -4.549 4.983 1.00 0.62 H new ATOM 1475 N LYS A 103 14.494 -5.331 2.786 1.00 0.47 N ATOM 1476 CA LYS A 103 13.732 -6.506 2.398 1.00 0.52 C ATOM 1477 C LYS A 103 13.158 -6.325 0.993 1.00 0.52 C ATOM 1478 O LYS A 103 12.617 -7.257 0.398 1.00 0.69 O ATOM 1479 CB LYS A 103 12.617 -6.762 3.420 1.00 0.60 C ATOM 1480 CG LYS A 103 11.889 -8.083 3.227 1.00 1.28 C ATOM 1481 CD LYS A 103 11.060 -8.455 4.448 1.00 1.53 C ATOM 1482 CE LYS A 103 10.002 -7.409 4.761 1.00 2.13 C ATOM 1483 NZ LYS A 103 9.216 -7.766 5.971 1.00 2.92 N1+ ATOM 0 H LYS A 103 13.947 -4.614 3.262 1.00 0.47 H new ATOM 0 HA LYS A 103 14.392 -7.374 2.382 1.00 0.52 H new ATOM 0 HB2 LYS A 103 13.045 -6.738 4.422 1.00 0.60 H new ATOM 0 HB3 LYS A 103 11.893 -5.949 3.363 1.00 0.60 H new ATOM 0 HG2 LYS A 103 11.240 -8.016 2.354 1.00 1.28 H new ATOM 0 HG3 LYS A 103 12.614 -8.872 3.026 1.00 1.28 H new ATOM 0 HD2 LYS A 103 10.578 -9.418 4.279 1.00 1.53 H new ATOM 0 HD3 LYS A 103 11.717 -8.574 5.309 1.00 1.53 H new ATOM 0 HE2 LYS A 103 10.480 -6.441 4.911 1.00 2.13 H new ATOM 0 HE3 LYS A 103 9.331 -7.304 3.909 1.00 2.13 H new ATOM 0 HZ1 LYS A 103 8.505 -7.029 6.153 1.00 2.92 H new ATOM 0 HZ2 LYS A 103 8.739 -8.678 5.819 1.00 2.92 H new ATOM 0 HZ3 LYS A 103 9.853 -7.841 6.789 1.00 2.92 H new ATOM 1497 N LEU A 104 13.309 -5.126 0.449 1.00 0.43 N ATOM 1498 CA LEU A 104 12.795 -4.826 -0.879 1.00 0.44 C ATOM 1499 C LEU A 104 13.823 -5.169 -1.948 1.00 0.47 C ATOM 1500 O LEU A 104 13.606 -4.923 -3.133 1.00 0.51 O ATOM 1501 CB LEU A 104 12.414 -3.350 -0.989 1.00 0.43 C ATOM 1502 CG LEU A 104 11.358 -2.864 0.010 1.00 0.70 C ATOM 1503 CD1 LEU A 104 10.970 -1.425 -0.287 1.00 1.22 C ATOM 1504 CD2 LEU A 104 10.131 -3.763 -0.013 1.00 1.30 C ATOM 0 H LEU A 104 13.782 -4.347 0.906 1.00 0.43 H new ATOM 0 HA LEU A 104 11.905 -5.436 -1.037 1.00 0.44 H new ATOM 0 HB2 LEU A 104 13.315 -2.750 -0.859 1.00 0.43 H new ATOM 0 HB3 LEU A 104 12.048 -3.162 -1.998 1.00 0.43 H new ATOM 0 HG LEU A 104 11.790 -2.909 1.010 1.00 0.70 H new ATOM 0 HD11 LEU A 104 10.219 -1.095 0.431 1.00 1.22 H new ATOM 0 HD12 LEU A 104 11.851 -0.787 -0.210 1.00 1.22 H new ATOM 0 HD13 LEU A 104 10.561 -1.359 -1.295 1.00 1.22 H new ATOM 0 HD21 LEU A 104 9.397 -3.396 0.705 1.00 1.30 H new ATOM 0 HD22 LEU A 104 9.695 -3.758 -1.012 1.00 1.30 H new ATOM 0 HD23 LEU A 104 10.420 -4.780 0.252 1.00 1.30 H new ATOM 1516 N ALA A 105 14.932 -5.753 -1.528 1.00 0.55 N ATOM 1517 CA ALA A 105 16.012 -6.088 -2.446 1.00 0.63 C ATOM 1518 C ALA A 105 15.782 -7.445 -3.105 1.00 0.72 C ATOM 1519 O ALA A 105 16.616 -7.921 -3.875 1.00 1.08 O ATOM 1520 CB ALA A 105 17.347 -6.069 -1.718 1.00 0.73 C ATOM 0 H ALA A 105 15.110 -6.006 -0.556 1.00 0.55 H new ATOM 0 HA ALA A 105 16.029 -5.335 -3.234 1.00 0.63 H new ATOM 0 HB1 ALA A 105 18.146 -6.321 -2.416 1.00 0.73 H new ATOM 0 HB2 ALA A 105 17.524 -5.075 -1.308 1.00 0.73 H new ATOM 0 HB3 ALA A 105 17.330 -6.798 -0.908 1.00 0.73 H new ATOM 1526 N ASP A 106 14.649 -8.063 -2.804 1.00 0.69 N ATOM 1527 CA ASP A 106 14.305 -9.361 -3.384 1.00 0.81 C ATOM 1528 C ASP A 106 13.902 -9.236 -4.847 1.00 0.82 C ATOM 1529 O ASP A 106 13.973 -10.208 -5.600 1.00 1.27 O ATOM 1530 CB ASP A 106 13.175 -10.038 -2.604 1.00 1.07 C ATOM 1531 CG ASP A 106 13.661 -10.726 -1.347 1.00 1.45 C ATOM 1532 OD1 ASP A 106 13.995 -10.027 -0.371 1.00 1.96 O ATOM 1533 OD2 ASP A 106 13.701 -11.977 -1.329 1.00 2.04 O1- ATOM 0 H ASP A 106 13.950 -7.690 -2.162 1.00 0.69 H new ATOM 0 HA ASP A 106 15.202 -9.977 -3.320 1.00 0.81 H new ATOM 0 HB2 ASP A 106 12.426 -9.292 -2.338 1.00 1.07 H new ATOM 0 HB3 ASP A 106 12.684 -10.769 -3.246 1.00 1.07 H new ATOM 1538 N GLY A 107 13.480 -8.048 -5.255 1.00 0.61 N ATOM 1539 CA GLY A 107 13.057 -7.861 -6.625 1.00 0.74 C ATOM 1540 C GLY A 107 12.173 -6.649 -6.804 1.00 0.60 C ATOM 1541 O GLY A 107 12.397 -5.609 -6.183 1.00 0.52 O ATOM 0 H GLY A 107 13.424 -7.217 -4.666 1.00 0.61 H new ATOM 0 HA2 GLY A 107 13.936 -7.761 -7.262 1.00 0.74 H new ATOM 0 HA3 GLY A 107 12.521 -8.749 -6.959 1.00 0.74 H new ATOM 1545 N ASP A 108 11.160 -6.790 -7.648 1.00 0.64 N ATOM 1546 CA ASP A 108 10.254 -5.694 -7.948 1.00 0.59 C ATOM 1547 C ASP A 108 9.063 -5.723 -7.016 1.00 0.43 C ATOM 1548 O ASP A 108 8.364 -6.730 -6.915 1.00 0.38 O ATOM 1549 CB ASP A 108 9.761 -5.764 -9.393 1.00 0.73 C ATOM 1550 CG ASP A 108 10.845 -5.482 -10.409 1.00 1.22 C ATOM 1551 OD1 ASP A 108 11.082 -4.293 -10.712 1.00 1.56 O ATOM 1552 OD2 ASP A 108 11.450 -6.445 -10.924 1.00 2.02 O1- ATOM 0 H ASP A 108 10.946 -7.658 -8.139 1.00 0.64 H new ATOM 0 HA ASP A 108 10.806 -4.765 -7.809 1.00 0.59 H new ATOM 0 HB2 ASP A 108 9.346 -6.754 -9.580 1.00 0.73 H new ATOM 0 HB3 ASP A 108 8.951 -5.048 -9.528 1.00 0.73 H new ATOM 1557 N TYR A 109 8.859 -4.635 -6.306 1.00 0.39 N ATOM 1558 CA TYR A 109 7.731 -4.517 -5.408 1.00 0.32 C ATOM 1559 C TYR A 109 6.690 -3.553 -5.958 1.00 0.30 C ATOM 1560 O TYR A 109 7.014 -2.626 -6.706 1.00 0.35 O ATOM 1561 CB TYR A 109 8.214 -4.085 -4.025 1.00 0.35 C ATOM 1562 CG TYR A 109 8.897 -5.205 -3.276 1.00 0.31 C ATOM 1563 CD1 TYR A 109 10.174 -5.627 -3.624 1.00 0.37 C ATOM 1564 CD2 TYR A 109 8.254 -5.854 -2.236 1.00 0.39 C ATOM 1565 CE1 TYR A 109 10.787 -6.665 -2.953 1.00 0.39 C ATOM 1566 CE2 TYR A 109 8.862 -6.890 -1.559 1.00 0.39 C ATOM 1567 CZ TYR A 109 10.127 -7.293 -1.919 1.00 0.34 C ATOM 1568 OH TYR A 109 10.728 -8.332 -1.247 1.00 0.40 O ATOM 0 H TYR A 109 9.464 -3.814 -6.334 1.00 0.39 H new ATOM 0 HA TYR A 109 7.250 -5.491 -5.319 1.00 0.32 H new ATOM 0 HB2 TYR A 109 8.904 -3.248 -4.130 1.00 0.35 H new ATOM 0 HB3 TYR A 109 7.365 -3.727 -3.442 1.00 0.35 H new ATOM 0 HD1 TYR A 109 10.695 -5.135 -4.432 1.00 0.37 H new ATOM 0 HD2 TYR A 109 7.260 -5.544 -1.950 1.00 0.39 H new ATOM 0 HE1 TYR A 109 11.779 -6.984 -3.237 1.00 0.39 H new ATOM 0 HE2 TYR A 109 8.347 -7.384 -0.748 1.00 0.39 H new ATOM 0 HH TYR A 109 11.405 -7.977 -0.634 1.00 0.40 H new ATOM 1578 N LYS A 110 5.439 -3.782 -5.598 1.00 0.28 N ATOM 1579 CA LYS A 110 4.355 -2.898 -5.997 1.00 0.29 C ATOM 1580 C LYS A 110 3.515 -2.520 -4.792 1.00 0.22 C ATOM 1581 O LYS A 110 3.454 -3.258 -3.807 1.00 0.25 O ATOM 1582 CB LYS A 110 3.454 -3.557 -7.048 1.00 0.39 C ATOM 1583 CG LYS A 110 4.123 -3.768 -8.399 1.00 0.62 C ATOM 1584 CD LYS A 110 3.238 -4.577 -9.343 1.00 0.67 C ATOM 1585 CE LYS A 110 1.918 -3.873 -9.647 1.00 1.21 C ATOM 1586 NZ LYS A 110 2.111 -2.599 -10.393 1.00 1.53 N1+ ATOM 0 H LYS A 110 5.147 -4.576 -5.028 1.00 0.28 H new ATOM 0 HA LYS A 110 4.804 -2.005 -6.431 1.00 0.29 H new ATOM 0 HB2 LYS A 110 3.116 -4.521 -6.668 1.00 0.39 H new ATOM 0 HB3 LYS A 110 2.566 -2.940 -7.187 1.00 0.39 H new ATOM 0 HG2 LYS A 110 4.348 -2.801 -8.849 1.00 0.62 H new ATOM 0 HG3 LYS A 110 5.073 -4.283 -8.259 1.00 0.62 H new ATOM 0 HD2 LYS A 110 3.774 -4.757 -10.275 1.00 0.67 H new ATOM 0 HD3 LYS A 110 3.034 -5.552 -8.900 1.00 0.67 H new ATOM 0 HE2 LYS A 110 1.281 -4.538 -10.229 1.00 1.21 H new ATOM 0 HE3 LYS A 110 1.396 -3.668 -8.713 1.00 1.21 H new ATOM 0 HZ1 LYS A 110 1.184 -2.177 -10.605 1.00 1.53 H new ATOM 0 HZ2 LYS A 110 2.668 -1.939 -9.814 1.00 1.53 H new ATOM 0 HZ3 LYS A 110 2.615 -2.790 -11.282 1.00 1.53 H new ATOM 1600 N PHE A 111 2.878 -1.368 -4.874 1.00 0.20 N ATOM 1601 CA PHE A 111 1.920 -0.958 -3.866 1.00 0.19 C ATOM 1602 C PHE A 111 0.557 -0.865 -4.518 1.00 0.17 C ATOM 1603 O PHE A 111 0.454 -0.491 -5.689 1.00 0.21 O ATOM 1604 CB PHE A 111 2.308 0.382 -3.218 1.00 0.22 C ATOM 1605 CG PHE A 111 2.174 1.584 -4.116 1.00 0.20 C ATOM 1606 CD1 PHE A 111 3.217 1.975 -4.938 1.00 0.19 C ATOM 1607 CD2 PHE A 111 1.004 2.331 -4.123 1.00 0.22 C ATOM 1608 CE1 PHE A 111 3.095 3.083 -5.753 1.00 0.20 C ATOM 1609 CE2 PHE A 111 0.879 3.440 -4.936 1.00 0.23 C ATOM 1610 CZ PHE A 111 1.926 3.817 -5.751 1.00 0.21 C ATOM 0 H PHE A 111 3.007 -0.697 -5.631 1.00 0.20 H new ATOM 0 HA PHE A 111 1.906 -1.697 -3.065 1.00 0.19 H new ATOM 0 HB2 PHE A 111 1.687 0.535 -2.335 1.00 0.22 H new ATOM 0 HB3 PHE A 111 3.340 0.317 -2.874 1.00 0.22 H new ATOM 0 HD1 PHE A 111 4.136 1.407 -4.942 1.00 0.19 H new ATOM 0 HD2 PHE A 111 0.182 2.041 -3.485 1.00 0.22 H new ATOM 0 HE1 PHE A 111 3.915 3.375 -6.392 1.00 0.20 H new ATOM 0 HE2 PHE A 111 -0.037 4.012 -4.934 1.00 0.23 H new ATOM 0 HZ PHE A 111 1.831 4.685 -6.387 1.00 0.21 H new ATOM 1620 N ALA A 112 -0.479 -1.227 -3.785 1.00 0.14 N ATOM 1621 CA ALA A 112 -1.816 -1.251 -4.347 1.00 0.15 C ATOM 1622 C ALA A 112 -2.879 -1.257 -3.270 1.00 0.15 C ATOM 1623 O ALA A 112 -2.601 -1.539 -2.104 1.00 0.17 O ATOM 1624 CB ALA A 112 -1.981 -2.477 -5.231 1.00 0.19 C ATOM 0 H ALA A 112 -0.422 -1.507 -2.806 1.00 0.14 H new ATOM 0 HA ALA A 112 -1.943 -0.344 -4.938 1.00 0.15 H new ATOM 0 HB1 ALA A 112 -2.987 -2.490 -5.651 1.00 0.19 H new ATOM 0 HB2 ALA A 112 -1.251 -2.443 -6.040 1.00 0.19 H new ATOM 0 HB3 ALA A 112 -1.824 -3.377 -4.637 1.00 0.19 H new ATOM 1630 N CYS A 113 -4.091 -0.933 -3.684 1.00 0.15 N ATOM 1631 CA CYS A 113 -5.258 -1.018 -2.825 1.00 0.14 C ATOM 1632 C CYS A 113 -5.919 -2.380 -3.032 1.00 0.14 C ATOM 1633 O CYS A 113 -6.317 -2.722 -4.150 1.00 0.16 O ATOM 1634 CB CYS A 113 -6.232 0.120 -3.163 1.00 0.14 C ATOM 1635 SG CYS A 113 -7.591 0.322 -1.993 1.00 0.13 S ATOM 0 H CYS A 113 -4.294 -0.603 -4.628 1.00 0.15 H new ATOM 0 HA CYS A 113 -4.968 -0.917 -1.779 1.00 0.14 H new ATOM 0 HB2 CYS A 113 -5.673 1.055 -3.215 1.00 0.14 H new ATOM 0 HB3 CYS A 113 -6.648 -0.058 -4.155 1.00 0.14 H new ATOM 0 HG CYS A 113 -8.695 0.539 -2.644 1.00 0.13 H new ATOM 1640 N THR A 114 -6.020 -3.168 -1.969 1.00 0.15 N ATOM 1641 CA THR A 114 -6.514 -4.535 -2.085 1.00 0.17 C ATOM 1642 C THR A 114 -8.032 -4.602 -1.934 1.00 0.16 C ATOM 1643 O THR A 114 -8.598 -5.668 -1.682 1.00 0.21 O ATOM 1644 CB THR A 114 -5.846 -5.475 -1.061 1.00 0.21 C ATOM 1645 OG1 THR A 114 -6.035 -4.975 0.271 1.00 0.22 O ATOM 1646 CG2 THR A 114 -4.356 -5.611 -1.351 1.00 0.24 C ATOM 0 H THR A 114 -5.768 -2.887 -1.022 1.00 0.15 H new ATOM 0 HA THR A 114 -6.250 -4.873 -3.087 1.00 0.17 H new ATOM 0 HB THR A 114 -6.313 -6.457 -1.144 1.00 0.21 H new ATOM 0 HG1 THR A 114 -6.238 -5.720 0.874 1.00 0.22 H new ATOM 0 HG21 THR A 114 -3.902 -6.278 -0.618 1.00 0.24 H new ATOM 0 HG22 THR A 114 -4.216 -6.022 -2.351 1.00 0.24 H new ATOM 0 HG23 THR A 114 -3.883 -4.631 -1.292 1.00 0.24 H new ATOM 1654 N PHE A 115 -8.686 -3.463 -2.094 1.00 0.14 N ATOM 1655 CA PHE A 115 -10.140 -3.415 -2.108 1.00 0.17 C ATOM 1656 C PHE A 115 -10.637 -3.954 -3.451 1.00 0.22 C ATOM 1657 O PHE A 115 -10.228 -3.466 -4.504 1.00 0.23 O ATOM 1658 CB PHE A 115 -10.617 -1.973 -1.891 1.00 0.15 C ATOM 1659 CG PHE A 115 -12.078 -1.844 -1.547 1.00 0.17 C ATOM 1660 CD1 PHE A 115 -13.051 -1.917 -2.531 1.00 0.23 C ATOM 1661 CD2 PHE A 115 -12.474 -1.641 -0.235 1.00 0.17 C ATOM 1662 CE1 PHE A 115 -14.390 -1.789 -2.212 1.00 0.26 C ATOM 1663 CE2 PHE A 115 -13.811 -1.510 0.089 1.00 0.20 C ATOM 1664 CZ PHE A 115 -14.770 -1.585 -0.901 1.00 0.24 C ATOM 0 H PHE A 115 -8.233 -2.558 -2.216 1.00 0.14 H new ATOM 0 HA PHE A 115 -10.543 -4.029 -1.303 1.00 0.17 H new ATOM 0 HB2 PHE A 115 -10.027 -1.525 -1.091 1.00 0.15 H new ATOM 0 HB3 PHE A 115 -10.417 -1.398 -2.795 1.00 0.15 H new ATOM 0 HD1 PHE A 115 -12.760 -2.076 -3.559 1.00 0.23 H new ATOM 0 HD2 PHE A 115 -11.728 -1.584 0.544 1.00 0.17 H new ATOM 0 HE1 PHE A 115 -15.138 -1.849 -2.988 1.00 0.26 H new ATOM 0 HE2 PHE A 115 -14.105 -1.349 1.116 1.00 0.20 H new ATOM 0 HZ PHE A 115 -15.816 -1.484 -0.650 1.00 0.24 H new ATOM 1674 N PRO A 116 -11.496 -4.990 -3.434 1.00 0.30 N ATOM 1675 CA PRO A 116 -12.005 -5.621 -4.660 1.00 0.37 C ATOM 1676 C PRO A 116 -12.603 -4.608 -5.632 1.00 0.31 C ATOM 1677 O PRO A 116 -13.590 -3.936 -5.317 1.00 0.30 O ATOM 1678 CB PRO A 116 -13.088 -6.576 -4.150 1.00 0.46 C ATOM 1679 CG PRO A 116 -12.692 -6.879 -2.749 1.00 0.49 C ATOM 1680 CD PRO A 116 -12.037 -5.630 -2.222 1.00 0.37 C ATOM 0 HA PRO A 116 -11.211 -6.116 -5.219 1.00 0.37 H new ATOM 0 HB2 PRO A 116 -14.075 -6.115 -4.192 1.00 0.46 H new ATOM 0 HB3 PRO A 116 -13.134 -7.482 -4.754 1.00 0.46 H new ATOM 0 HG2 PRO A 116 -13.561 -7.147 -2.148 1.00 0.49 H new ATOM 0 HG3 PRO A 116 -12.005 -7.725 -2.712 1.00 0.49 H new ATOM 0 HD2 PRO A 116 -12.753 -4.985 -1.713 1.00 0.37 H new ATOM 0 HD3 PRO A 116 -11.250 -5.861 -1.504 1.00 0.37 H new ATOM 1688 N GLY A 117 -11.992 -4.497 -6.804 1.00 0.34 N ATOM 1689 CA GLY A 117 -12.454 -3.552 -7.803 1.00 0.33 C ATOM 1690 C GLY A 117 -11.559 -2.331 -7.894 1.00 0.33 C ATOM 1691 O GLY A 117 -11.672 -1.536 -8.828 1.00 0.50 O ATOM 0 H GLY A 117 -11.180 -5.048 -7.082 1.00 0.34 H new ATOM 0 HA2 GLY A 117 -12.494 -4.044 -8.775 1.00 0.33 H new ATOM 0 HA3 GLY A 117 -13.470 -3.239 -7.562 1.00 0.33 H new ATOM 1695 N HIS A 118 -10.668 -2.178 -6.924 1.00 0.24 N ATOM 1696 CA HIS A 118 -9.778 -1.024 -6.879 1.00 0.23 C ATOM 1697 C HIS A 118 -8.392 -1.357 -7.437 1.00 0.29 C ATOM 1698 O HIS A 118 -7.799 -0.551 -8.154 1.00 0.38 O ATOM 1699 CB HIS A 118 -9.647 -0.499 -5.441 1.00 0.20 C ATOM 1700 CG HIS A 118 -10.886 0.163 -4.899 1.00 0.16 C ATOM 1701 ND1 HIS A 118 -10.838 0.949 -3.771 1.00 0.18 N ATOM 1702 CD2 HIS A 118 -12.163 0.128 -5.354 1.00 0.19 C ATOM 1703 CE1 HIS A 118 -12.072 1.369 -3.565 1.00 0.20 C ATOM 1704 NE2 HIS A 118 -12.914 0.895 -4.500 1.00 0.18 N ATOM 0 H HIS A 118 -10.542 -2.838 -6.157 1.00 0.24 H new ATOM 0 HA HIS A 118 -10.219 -0.250 -7.506 1.00 0.23 H new ATOM 0 HB2 HIS A 118 -9.380 -1.330 -4.788 1.00 0.20 H new ATOM 0 HB3 HIS A 118 -8.824 0.214 -5.402 1.00 0.20 H new ATOM 0 HD2 HIS A 118 -12.521 -0.403 -6.224 1.00 0.19 H new ATOM 0 HE1 HIS A 118 -12.368 2.012 -2.749 1.00 0.20 H new ATOM 0 HE2 HIS A 118 -13.917 1.072 -4.562 1.00 0.18 H new ATOM 1712 N GLY A 119 -7.897 -2.556 -7.133 1.00 0.33 N ATOM 1713 CA GLY A 119 -6.523 -2.925 -7.464 1.00 0.42 C ATOM 1714 C GLY A 119 -6.199 -2.872 -8.947 1.00 0.49 C ATOM 1715 O GLY A 119 -5.035 -2.716 -9.323 1.00 0.61 O ATOM 0 H GLY A 119 -8.427 -3.287 -6.659 1.00 0.33 H new ATOM 0 HA2 GLY A 119 -5.843 -2.260 -6.932 1.00 0.42 H new ATOM 0 HA3 GLY A 119 -6.333 -3.934 -7.099 1.00 0.42 H new ATOM 1719 N ALA A 120 -7.217 -2.993 -9.791 1.00 0.53 N ATOM 1720 CA ALA A 120 -7.018 -2.979 -11.235 1.00 0.67 C ATOM 1721 C ALA A 120 -6.477 -1.635 -11.712 1.00 0.64 C ATOM 1722 O ALA A 120 -5.815 -1.556 -12.745 1.00 0.75 O ATOM 1723 CB ALA A 120 -8.317 -3.312 -11.954 1.00 0.83 C ATOM 0 H ALA A 120 -8.189 -3.102 -9.500 1.00 0.53 H new ATOM 0 HA ALA A 120 -6.276 -3.741 -11.475 1.00 0.67 H new ATOM 0 HB1 ALA A 120 -8.151 -3.297 -13.031 1.00 0.83 H new ATOM 0 HB2 ALA A 120 -8.656 -4.303 -11.653 1.00 0.83 H new ATOM 0 HB3 ALA A 120 -9.076 -2.574 -11.694 1.00 0.83 H new ATOM 1729 N LEU A 121 -6.753 -0.583 -10.952 1.00 0.56 N ATOM 1730 CA LEU A 121 -6.285 0.751 -11.305 1.00 0.64 C ATOM 1731 C LEU A 121 -5.407 1.322 -10.189 1.00 0.51 C ATOM 1732 O LEU A 121 -4.410 1.992 -10.453 1.00 0.69 O ATOM 1733 CB LEU A 121 -7.491 1.670 -11.601 1.00 0.82 C ATOM 1734 CG LEU A 121 -7.189 3.064 -12.187 1.00 1.38 C ATOM 1735 CD1 LEU A 121 -6.782 4.052 -11.100 1.00 2.13 C ATOM 1736 CD2 LEU A 121 -6.108 2.982 -13.257 1.00 1.76 C ATOM 0 H LEU A 121 -7.297 -0.627 -10.090 1.00 0.56 H new ATOM 0 HA LEU A 121 -5.675 0.690 -12.206 1.00 0.64 H new ATOM 0 HB2 LEU A 121 -8.151 1.148 -12.294 1.00 0.82 H new ATOM 0 HB3 LEU A 121 -8.047 1.807 -10.673 1.00 0.82 H new ATOM 0 HG LEU A 121 -8.108 3.428 -12.647 1.00 1.38 H new ATOM 0 HD11 LEU A 121 -6.577 5.023 -11.550 1.00 2.13 H new ATOM 0 HD12 LEU A 121 -7.591 4.151 -10.376 1.00 2.13 H new ATOM 0 HD13 LEU A 121 -5.886 3.689 -10.595 1.00 2.13 H new ATOM 0 HD21 LEU A 121 -5.913 3.978 -13.655 1.00 1.76 H new ATOM 0 HD22 LEU A 121 -5.194 2.580 -12.820 1.00 1.76 H new ATOM 0 HD23 LEU A 121 -6.443 2.329 -14.063 1.00 1.76 H new ATOM 1748 N MET A 122 -5.758 1.029 -8.943 1.00 0.34 N ATOM 1749 CA MET A 122 -5.059 1.610 -7.803 1.00 0.22 C ATOM 1750 C MET A 122 -3.845 0.775 -7.430 1.00 0.17 C ATOM 1751 O MET A 122 -3.843 0.069 -6.420 1.00 0.21 O ATOM 1752 CB MET A 122 -5.995 1.736 -6.595 1.00 0.27 C ATOM 1753 CG MET A 122 -7.341 2.334 -6.943 1.00 0.65 C ATOM 1754 SD MET A 122 -8.336 2.765 -5.508 1.00 0.24 S ATOM 1755 CE MET A 122 -9.912 3.020 -6.315 1.00 0.54 C ATOM 0 H MET A 122 -6.519 0.396 -8.697 1.00 0.34 H new ATOM 0 HA MET A 122 -4.724 2.606 -8.092 1.00 0.22 H new ATOM 0 HB2 MET A 122 -6.146 0.750 -6.156 1.00 0.27 H new ATOM 0 HB3 MET A 122 -5.516 2.354 -5.835 1.00 0.27 H new ATOM 0 HG2 MET A 122 -7.186 3.228 -7.548 1.00 0.65 H new ATOM 0 HG3 MET A 122 -7.895 1.625 -7.558 1.00 0.65 H new ATOM 0 HE1 MET A 122 -10.672 3.245 -5.567 1.00 0.54 H new ATOM 0 HE2 MET A 122 -9.833 3.853 -7.013 1.00 0.54 H new ATOM 0 HE3 MET A 122 -10.193 2.117 -6.857 1.00 0.54 H new ATOM 1765 N ASN A 123 -2.823 0.851 -8.264 1.00 0.20 N ATOM 1766 CA ASN A 123 -1.561 0.183 -8.000 1.00 0.25 C ATOM 1767 C ASN A 123 -0.436 0.916 -8.712 1.00 0.22 C ATOM 1768 O ASN A 123 -0.664 1.608 -9.707 1.00 0.34 O ATOM 1769 CB ASN A 123 -1.595 -1.285 -8.450 1.00 0.44 C ATOM 1770 CG ASN A 123 -1.572 -1.445 -9.956 1.00 0.54 C ATOM 1771 OD1 ASN A 123 -0.503 -1.531 -10.563 1.00 1.13 O ATOM 1772 ND2 ASN A 123 -2.745 -1.509 -10.562 1.00 0.58 N ATOM 0 H ASN A 123 -2.844 1.375 -9.139 1.00 0.20 H new ATOM 0 HA ASN A 123 -1.389 0.198 -6.924 1.00 0.25 H new ATOM 0 HB2 ASN A 123 -0.741 -1.810 -8.022 1.00 0.44 H new ATOM 0 HB3 ASN A 123 -2.493 -1.760 -8.054 1.00 0.44 H new ATOM 0 HD21 ASN A 123 -2.790 -1.634 -11.573 1.00 0.58 H new ATOM 0 HD22 ASN A 123 -3.605 -1.433 -10.018 1.00 0.58 H new ATOM 1779 N GLY A 124 0.770 0.768 -8.204 1.00 0.19 N ATOM 1780 CA GLY A 124 1.904 1.422 -8.814 1.00 0.21 C ATOM 1781 C GLY A 124 3.194 0.669 -8.588 1.00 0.23 C ATOM 1782 O GLY A 124 3.188 -0.557 -8.446 1.00 0.31 O ATOM 0 H GLY A 124 0.987 0.207 -7.380 1.00 0.19 H new ATOM 0 HA2 GLY A 124 1.729 1.523 -9.885 1.00 0.21 H new ATOM 0 HA3 GLY A 124 1.999 2.430 -8.410 1.00 0.21 H new ATOM 1786 N LYS A 125 4.294 1.402 -8.553 1.00 0.24 N ATOM 1787 CA LYS A 125 5.611 0.816 -8.388 1.00 0.28 C ATOM 1788 C LYS A 125 6.264 1.333 -7.111 1.00 0.25 C ATOM 1789 O LYS A 125 6.214 2.530 -6.825 1.00 0.26 O ATOM 1790 CB LYS A 125 6.487 1.185 -9.590 1.00 0.40 C ATOM 1791 CG LYS A 125 7.801 0.428 -9.663 1.00 1.21 C ATOM 1792 CD LYS A 125 7.602 -0.977 -10.203 1.00 1.31 C ATOM 1793 CE LYS A 125 8.924 -1.711 -10.335 1.00 1.41 C ATOM 1794 NZ LYS A 125 8.782 -2.972 -11.104 1.00 1.48 N1+ ATOM 0 H LYS A 125 4.298 2.418 -8.638 1.00 0.24 H new ATOM 0 HA LYS A 125 5.509 -0.267 -8.321 1.00 0.28 H new ATOM 0 HB2 LYS A 125 5.924 1.001 -10.505 1.00 0.40 H new ATOM 0 HB3 LYS A 125 6.699 2.254 -9.556 1.00 0.40 H new ATOM 0 HG2 LYS A 125 8.499 0.969 -10.301 1.00 1.21 H new ATOM 0 HG3 LYS A 125 8.249 0.378 -8.671 1.00 1.21 H new ATOM 0 HD2 LYS A 125 6.940 -1.533 -9.540 1.00 1.31 H new ATOM 0 HD3 LYS A 125 7.112 -0.929 -11.175 1.00 1.31 H new ATOM 0 HE2 LYS A 125 9.650 -1.065 -10.828 1.00 1.41 H new ATOM 0 HE3 LYS A 125 9.317 -1.933 -9.343 1.00 1.41 H new ATOM 0 HZ1 LYS A 125 9.713 -3.426 -11.201 1.00 1.48 H new ATOM 0 HZ2 LYS A 125 8.134 -3.613 -10.603 1.00 1.48 H new ATOM 0 HZ3 LYS A 125 8.400 -2.762 -12.048 1.00 1.48 H new ATOM 1808 N VAL A 126 6.856 0.435 -6.342 1.00 0.25 N ATOM 1809 CA VAL A 126 7.648 0.830 -5.191 1.00 0.25 C ATOM 1810 C VAL A 126 9.022 0.181 -5.279 1.00 0.30 C ATOM 1811 O VAL A 126 9.152 -1.042 -5.345 1.00 0.45 O ATOM 1812 CB VAL A 126 6.952 0.504 -3.844 1.00 0.42 C ATOM 1813 CG1 VAL A 126 6.514 -0.946 -3.776 1.00 1.10 C ATOM 1814 CG2 VAL A 126 7.862 0.838 -2.672 1.00 1.11 C ATOM 0 H VAL A 126 6.803 -0.572 -6.494 1.00 0.25 H new ATOM 0 HA VAL A 126 7.757 1.914 -5.212 1.00 0.25 H new ATOM 0 HB VAL A 126 6.058 1.125 -3.781 1.00 0.42 H new ATOM 0 HG11 VAL A 126 6.031 -1.136 -2.818 1.00 1.10 H new ATOM 0 HG12 VAL A 126 5.812 -1.152 -4.584 1.00 1.10 H new ATOM 0 HG13 VAL A 126 7.384 -1.594 -3.878 1.00 1.10 H new ATOM 0 HG21 VAL A 126 7.353 0.601 -1.737 1.00 1.11 H new ATOM 0 HG22 VAL A 126 8.779 0.253 -2.745 1.00 1.11 H new ATOM 0 HG23 VAL A 126 8.107 1.900 -2.693 1.00 1.11 H new ATOM 1824 N THR A 127 10.046 1.012 -5.317 1.00 0.35 N ATOM 1825 CA THR A 127 11.387 0.548 -5.617 1.00 0.54 C ATOM 1826 C THR A 127 12.376 0.955 -4.533 1.00 0.45 C ATOM 1827 O THR A 127 12.294 2.056 -3.984 1.00 0.37 O ATOM 1828 CB THR A 127 11.848 1.126 -6.971 1.00 0.76 C ATOM 1829 OG1 THR A 127 10.848 0.879 -7.968 1.00 0.86 O ATOM 1830 CG2 THR A 127 13.164 0.512 -7.414 1.00 0.97 C ATOM 0 H THR A 127 9.974 2.015 -5.143 1.00 0.35 H new ATOM 0 HA THR A 127 11.360 -0.541 -5.663 1.00 0.54 H new ATOM 0 HB THR A 127 11.994 2.199 -6.847 1.00 0.76 H new ATOM 0 HG1 THR A 127 11.143 1.249 -8.826 1.00 0.86 H new ATOM 0 HG21 THR A 127 13.461 0.940 -8.371 1.00 0.97 H new ATOM 0 HG22 THR A 127 13.932 0.720 -6.669 1.00 0.97 H new ATOM 0 HG23 THR A 127 13.045 -0.566 -7.520 1.00 0.97 H new ATOM 1838 N LEU A 128 13.299 0.054 -4.218 1.00 0.52 N ATOM 1839 CA LEU A 128 14.379 0.355 -3.296 1.00 0.49 C ATOM 1840 C LEU A 128 15.488 1.092 -4.035 1.00 0.50 C ATOM 1841 O LEU A 128 16.006 0.603 -5.042 1.00 0.59 O ATOM 1842 CB LEU A 128 14.927 -0.933 -2.679 1.00 0.59 C ATOM 1843 CG LEU A 128 16.034 -0.746 -1.642 1.00 0.73 C ATOM 1844 CD1 LEU A 128 15.501 -0.032 -0.412 1.00 0.78 C ATOM 1845 CD2 LEU A 128 16.634 -2.088 -1.261 1.00 1.44 C ATOM 0 H LEU A 128 13.318 -0.895 -4.592 1.00 0.52 H new ATOM 0 HA LEU A 128 13.996 0.987 -2.495 1.00 0.49 H new ATOM 0 HB2 LEU A 128 14.102 -1.471 -2.212 1.00 0.59 H new ATOM 0 HB3 LEU A 128 15.307 -1.566 -3.481 1.00 0.59 H new ATOM 0 HG LEU A 128 16.817 -0.129 -2.082 1.00 0.73 H new ATOM 0 HD11 LEU A 128 16.305 0.091 0.314 1.00 0.78 H new ATOM 0 HD12 LEU A 128 15.117 0.947 -0.698 1.00 0.78 H new ATOM 0 HD13 LEU A 128 14.699 -0.621 0.032 1.00 0.78 H new ATOM 0 HD21 LEU A 128 17.421 -1.938 -0.522 1.00 1.44 H new ATOM 0 HD22 LEU A 128 15.858 -2.727 -0.840 1.00 1.44 H new ATOM 0 HD23 LEU A 128 17.055 -2.563 -2.147 1.00 1.44 H new ATOM 1857 N VAL A 129 15.841 2.266 -3.542 1.00 0.46 N ATOM 1858 CA VAL A 129 16.829 3.104 -4.203 1.00 0.51 C ATOM 1859 C VAL A 129 17.950 3.494 -3.251 1.00 0.50 C ATOM 1860 O VAL A 129 17.816 3.392 -2.027 1.00 0.50 O ATOM 1861 CB VAL A 129 16.190 4.389 -4.775 1.00 0.54 C ATOM 1862 CG1 VAL A 129 15.192 4.057 -5.876 1.00 0.60 C ATOM 1863 CG2 VAL A 129 15.519 5.192 -3.670 1.00 0.50 C ATOM 0 H VAL A 129 15.458 2.662 -2.684 1.00 0.46 H new ATOM 0 HA VAL A 129 17.240 2.513 -5.022 1.00 0.51 H new ATOM 0 HB VAL A 129 16.984 4.996 -5.209 1.00 0.54 H new ATOM 0 HG11 VAL A 129 14.756 4.979 -6.262 1.00 0.60 H new ATOM 0 HG12 VAL A 129 15.702 3.531 -6.683 1.00 0.60 H new ATOM 0 HG13 VAL A 129 14.402 3.424 -5.472 1.00 0.60 H new ATOM 0 HG21 VAL A 129 15.075 6.093 -4.093 1.00 0.50 H new ATOM 0 HG22 VAL A 129 14.740 4.589 -3.203 1.00 0.50 H new ATOM 0 HG23 VAL A 129 16.260 5.470 -2.921 1.00 0.50 H new ATOM 1873 N ASP A 130 19.054 3.937 -3.828 1.00 0.55 N ATOM 1874 CA ASP A 130 20.206 4.395 -3.063 1.00 0.62 C ATOM 1875 C ASP A 130 20.311 5.910 -3.148 1.00 1.17 C ATOM 1876 O ASP A 130 19.811 6.519 -4.097 1.00 2.01 O ATOM 1877 CB ASP A 130 21.495 3.758 -3.597 1.00 0.98 C ATOM 1878 CG ASP A 130 22.724 4.148 -2.791 1.00 1.49 C ATOM 1879 OD1 ASP A 130 23.134 5.327 -2.843 1.00 1.87 O1- ATOM 1880 OD2 ASP A 130 23.293 3.271 -2.107 1.00 2.25 O ATOM 0 H ASP A 130 19.179 3.990 -4.839 1.00 0.55 H new ATOM 0 HA ASP A 130 20.073 4.097 -2.023 1.00 0.62 H new ATOM 0 HB2 ASP A 130 21.389 2.673 -3.588 1.00 0.98 H new ATOM 0 HB3 ASP A 130 21.638 4.055 -4.636 1.00 0.98 H new