USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 414 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 32 GLN : amide:sc= -2.37! K(o=-1.4!,f=-2.7) USER MOD Set 1.2: A 117 SER OG : rot 23:sc= 0.975 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.993 K(o=-0.99,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 0.253 X(o=0.25,f=0) USER MOD Single : A 78 LYS NZ :NH3+ 131:sc= -0.0634 (180deg=-0.454) USER MOD Single : A 80 LYS NZ :NH3+ -165:sc= -0.0104 (180deg=-0.197) USER MOD Single : A 85 SER OG : rot -93:sc= 1.17 USER MOD Single : A 87 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.16) USER MOD Single : A 89 ASN : amide:sc= -0.149 K(o=-0.15,f=-4.6!) USER MOD Single : A 90 THR OG1 : rot 180:sc= -0.137 USER MOD Single : A 91 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 104 LYS NZ :NH3+ -153:sc= 1.24 (180deg=1.09) USER MOD Single : A 106 LYS NZ :NH3+ 162:sc= 1.24 (180deg=0.974) USER MOD Single : A 108 HIS : no HD1:sc= -1.11 K(o=-1.1,f=0) USER MOD Single : A 109 MET CE :methyl 157:sc= -0.284 (180deg=-1.67) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 111 LYS NZ :NH3+ 173:sc= 1.18 (180deg=0.786) USER MOD Single : A 114 SER OG : rot 180:sc= 0.0122 USER MOD Single : A 118 TYR OH : rot 15:sc= 0 USER MOD Single : A 123 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N GLY A 29 6.605 -2.801 -7.698 1.00 1.43 N ATOM 51 CA GLY A 29 6.029 -1.860 -6.762 1.00 0.99 C ATOM 52 C GLY A 29 4.690 -1.322 -7.209 1.00 0.78 C ATOM 53 O GLY A 29 4.540 -0.118 -7.402 1.00 1.00 O ATOM 0 HA2 GLY A 29 5.913 -2.346 -5.793 1.00 0.99 H new ATOM 0 HA3 GLY A 29 6.719 -1.028 -6.621 1.00 0.99 H new ATOM 57 N ALA A 30 3.717 -2.204 -7.376 1.00 0.70 N ATOM 58 CA ALA A 30 2.373 -1.778 -7.725 1.00 0.54 C ATOM 59 C ALA A 30 1.331 -2.692 -7.092 1.00 0.49 C ATOM 60 O ALA A 30 1.080 -3.799 -7.572 1.00 0.60 O ATOM 61 CB ALA A 30 2.197 -1.744 -9.237 1.00 0.68 C ATOM 0 H ALA A 30 3.832 -3.213 -7.276 1.00 0.70 H new ATOM 0 HA ALA A 30 2.227 -0.771 -7.335 1.00 0.54 H new ATOM 0 HB1 ALA A 30 1.184 -1.423 -9.478 1.00 0.68 H new ATOM 0 HB2 ALA A 30 2.912 -1.045 -9.671 1.00 0.68 H new ATOM 0 HB3 ALA A 30 2.369 -2.740 -9.646 1.00 0.68 H new ATOM 67 N ILE A 31 0.727 -2.226 -6.016 1.00 0.40 N ATOM 68 CA ILE A 31 -0.315 -2.975 -5.336 1.00 0.39 C ATOM 69 C ILE A 31 -1.528 -2.089 -5.105 1.00 0.35 C ATOM 70 O ILE A 31 -1.398 -0.888 -4.896 1.00 0.36 O ATOM 71 CB ILE A 31 0.115 -3.515 -4.201 1.00 0.46 C ATOM 72 CG1 ILE A 31 -0.979 -4.312 -3.500 1.00 0.48 C ATOM 73 CG2 ILE A 31 0.722 -2.465 -3.273 1.00 0.52 C ATOM 74 CD1 ILE A 31 -0.563 -4.881 -2.159 1.00 0.90 C ATOM 0 H ILE A 31 0.942 -1.324 -5.590 1.00 0.40 H new ATOM 0 HA ILE A 31 -0.606 -3.804 -5.981 1.00 0.39 H new ATOM 0 HB ILE A 31 0.907 -4.217 -4.463 1.00 0.46 H new ATOM 0 HG12 ILE A 31 -1.848 -3.669 -3.357 1.00 0.48 H new ATOM 0 HG13 ILE A 31 -1.291 -5.130 -4.149 1.00 0.48 H new ATOM 0 HG21 ILE A 31 1.063 -2.944 -2.355 1.00 0.52 H new ATOM 0 HG22 ILE A 31 1.567 -1.987 -3.768 1.00 0.52 H new ATOM 0 HG23 ILE A 31 -0.030 -1.713 -3.033 1.00 0.52 H new ATOM 0 HD11 ILE A 31 -1.396 -5.434 -1.724 1.00 0.90 H new ATOM 0 HD12 ILE A 31 0.286 -5.551 -2.296 1.00 0.90 H new ATOM 0 HD13 ILE A 31 -0.279 -4.068 -1.491 1.00 0.90 H new ATOM 86 N GLN A 32 -2.701 -2.661 -5.262 1.00 0.38 N ATOM 87 CA GLN A 32 -3.925 -1.914 -5.160 1.00 0.40 C ATOM 88 C GLN A 32 -4.720 -2.382 -3.943 1.00 0.37 C ATOM 89 O GLN A 32 -4.932 -3.585 -3.743 1.00 0.44 O ATOM 90 CB GLN A 32 -4.692 -2.089 -6.474 1.00 0.50 C ATOM 91 CG GLN A 32 -6.125 -2.526 -6.322 1.00 0.55 C ATOM 92 CD GLN A 32 -7.065 -1.368 -6.036 1.00 1.11 C ATOM 93 OE1 GLN A 32 -6.680 -0.372 -5.431 1.00 2.22 O ATOM 94 NE2 GLN A 32 -8.302 -1.486 -6.486 1.00 0.93 N ATOM 0 H GLN A 32 -2.828 -3.653 -5.463 1.00 0.38 H new ATOM 0 HA GLN A 32 -3.733 -0.851 -5.011 1.00 0.40 H new ATOM 0 HB2 GLN A 32 -4.672 -1.144 -7.017 1.00 0.50 H new ATOM 0 HB3 GLN A 32 -4.168 -2.821 -7.088 1.00 0.50 H new ATOM 0 HG2 GLN A 32 -6.445 -3.031 -7.233 1.00 0.55 H new ATOM 0 HG3 GLN A 32 -6.195 -3.253 -5.513 1.00 0.55 H new ATOM 0 HE21 GLN A 32 -8.585 -2.330 -6.985 1.00 0.93 H new ATOM 0 HE22 GLN A 32 -8.974 -0.733 -6.335 1.00 0.93 H new ATOM 103 N LEU A 33 -5.133 -1.436 -3.116 1.00 0.34 N ATOM 104 CA LEU A 33 -5.894 -1.757 -1.916 1.00 0.36 C ATOM 105 C LEU A 33 -7.193 -0.972 -1.874 1.00 0.35 C ATOM 106 O LEU A 33 -7.330 0.061 -2.517 1.00 0.43 O ATOM 107 CB LEU A 33 -5.044 -1.527 -0.652 1.00 0.45 C ATOM 108 CG LEU A 33 -4.377 -0.151 -0.511 1.00 0.46 C ATOM 109 CD1 LEU A 33 -5.377 0.905 -0.069 1.00 0.72 C ATOM 110 CD2 LEU A 33 -3.221 -0.226 0.471 1.00 0.71 C ATOM 0 H LEU A 33 -4.956 -0.441 -3.251 1.00 0.34 H new ATOM 0 HA LEU A 33 -6.155 -2.815 -1.945 1.00 0.36 H new ATOM 0 HB2 LEU A 33 -5.679 -1.688 0.219 1.00 0.45 H new ATOM 0 HB3 LEU A 33 -4.264 -2.288 -0.623 1.00 0.45 H new ATOM 0 HG LEU A 33 -3.994 0.139 -1.489 1.00 0.46 H new ATOM 0 HD11 LEU A 33 -4.874 1.868 0.022 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -6.176 0.981 -0.807 1.00 0.72 H new ATOM 0 HD13 LEU A 33 -5.800 0.625 0.896 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -2.757 0.756 0.562 1.00 0.71 H new ATOM 0 HD22 LEU A 33 -3.592 -0.544 1.446 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -2.484 -0.944 0.111 1.00 0.71 H new ATOM 122 N ASP A 34 -8.154 -1.479 -1.127 1.00 0.35 N ATOM 123 CA ASP A 34 -9.455 -0.834 -1.033 1.00 0.45 C ATOM 124 C ASP A 34 -9.410 0.343 -0.079 1.00 0.53 C ATOM 125 O ASP A 34 -8.559 0.421 0.809 1.00 0.58 O ATOM 126 CB ASP A 34 -10.553 -1.826 -0.612 1.00 0.55 C ATOM 127 CG ASP A 34 -10.305 -2.493 0.731 1.00 0.65 C ATOM 128 OD1 ASP A 34 -10.090 -1.783 1.734 1.00 0.88 O ATOM 129 OD2 ASP A 34 -10.362 -3.738 0.795 1.00 1.15 O ATOM 0 H ASP A 34 -8.062 -2.333 -0.577 1.00 0.35 H new ATOM 0 HA ASP A 34 -9.704 -0.464 -2.028 1.00 0.45 H new ATOM 0 HB2 ASP A 34 -11.507 -1.301 -0.574 1.00 0.55 H new ATOM 0 HB3 ASP A 34 -10.644 -2.597 -1.377 1.00 0.55 H new ATOM 134 N GLY A 35 -10.342 1.259 -0.269 1.00 0.67 N ATOM 135 CA GLY A 35 -10.431 2.426 0.581 1.00 0.84 C ATOM 136 C GLY A 35 -11.150 2.117 1.870 1.00 0.85 C ATOM 137 O GLY A 35 -11.899 2.944 2.395 1.00 1.20 O ATOM 0 H GLY A 35 -11.047 1.215 -1.005 1.00 0.67 H new ATOM 0 HA2 GLY A 35 -9.429 2.794 0.801 1.00 0.84 H new ATOM 0 HA3 GLY A 35 -10.955 3.223 0.053 1.00 0.84 H new ATOM 141 N ASP A 36 -10.938 0.910 2.360 1.00 0.69 N ATOM 142 CA ASP A 36 -11.571 0.446 3.578 1.00 0.83 C ATOM 143 C ASP A 36 -10.512 0.002 4.581 1.00 0.83 C ATOM 144 O ASP A 36 -10.746 -0.006 5.792 1.00 1.10 O ATOM 145 CB ASP A 36 -12.517 -0.706 3.250 1.00 0.89 C ATOM 146 CG ASP A 36 -13.463 -1.026 4.383 1.00 1.24 C ATOM 147 OD1 ASP A 36 -14.275 -0.152 4.754 1.00 1.81 O ATOM 148 OD2 ASP A 36 -13.416 -2.160 4.899 1.00 1.77 O ATOM 0 H ASP A 36 -10.322 0.224 1.924 1.00 0.69 H new ATOM 0 HA ASP A 36 -12.144 1.259 4.023 1.00 0.83 H new ATOM 0 HB2 ASP A 36 -13.094 -0.454 2.361 1.00 0.89 H new ATOM 0 HB3 ASP A 36 -11.932 -1.594 3.009 1.00 0.89 H new ATOM 153 N GLY A 37 -9.345 -0.374 4.069 1.00 0.67 N ATOM 154 CA GLY A 37 -8.229 -0.703 4.933 1.00 0.81 C ATOM 155 C GLY A 37 -7.602 -2.047 4.617 1.00 0.78 C ATOM 156 O GLY A 37 -6.733 -2.517 5.352 1.00 1.05 O ATOM 0 H GLY A 37 -9.153 -0.456 3.071 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -7.470 0.074 4.846 1.00 0.81 H new ATOM 0 HA3 GLY A 37 -8.568 -0.703 5.969 1.00 0.81 H new ATOM 160 N ASN A 38 -8.028 -2.672 3.528 1.00 0.61 N ATOM 161 CA ASN A 38 -7.517 -3.988 3.166 1.00 0.73 C ATOM 162 C ASN A 38 -7.002 -3.994 1.742 1.00 0.57 C ATOM 163 O ASN A 38 -7.339 -3.127 0.942 1.00 0.49 O ATOM 164 CB ASN A 38 -8.604 -5.055 3.325 1.00 0.95 C ATOM 165 CG ASN A 38 -9.089 -5.190 4.753 1.00 1.13 C ATOM 166 OD1 ASN A 38 -8.510 -5.931 5.548 1.00 1.57 O ATOM 167 ND2 ASN A 38 -10.168 -4.496 5.079 1.00 1.38 N ATOM 0 H ASN A 38 -8.721 -2.293 2.883 1.00 0.61 H new ATOM 0 HA ASN A 38 -6.692 -4.220 3.840 1.00 0.73 H new ATOM 0 HB2 ASN A 38 -9.448 -4.806 2.681 1.00 0.95 H new ATOM 0 HB3 ASN A 38 -8.216 -6.015 2.985 1.00 0.95 H new ATOM 0 HD21 ASN A 38 -10.552 -4.563 6.022 1.00 1.38 H new ATOM 0 HD22 ASN A 38 -10.615 -3.894 4.388 1.00 1.38 H new ATOM 174 N ILE A 39 -6.153 -4.961 1.435 1.00 0.65 N ATOM 175 CA ILE A 39 -5.665 -5.129 0.090 1.00 0.57 C ATOM 176 C ILE A 39 -6.789 -5.640 -0.801 1.00 0.59 C ATOM 177 O ILE A 39 -7.645 -6.403 -0.353 1.00 0.77 O ATOM 178 CB ILE A 39 -4.654 -5.977 0.083 1.00 0.62 C ATOM 179 CG1 ILE A 39 -3.598 -5.537 1.088 1.00 0.72 C ATOM 180 CG2 ILE A 39 -4.041 -6.116 -1.306 1.00 0.61 C ATOM 181 CD1 ILE A 39 -2.746 -4.366 0.643 1.00 1.18 C ATOM 0 H ILE A 39 -5.791 -5.639 2.105 1.00 0.65 H new ATOM 0 HA ILE A 39 -5.319 -4.169 -0.292 1.00 0.57 H new ATOM 0 HB ILE A 39 -5.038 -6.956 0.369 1.00 0.62 H new ATOM 0 HG12 ILE A 39 -4.093 -5.273 2.022 1.00 0.72 H new ATOM 0 HG13 ILE A 39 -2.945 -6.383 1.301 1.00 0.72 H new ATOM 0 HG21 ILE A 39 -3.212 -6.823 -1.269 1.00 0.61 H new ATOM 0 HG22 ILE A 39 -4.797 -6.479 -2.003 1.00 0.61 H new ATOM 0 HG23 ILE A 39 -3.675 -5.145 -1.641 1.00 0.61 H new ATOM 0 HD11 ILE A 39 -2.023 -4.125 1.423 1.00 1.18 H new ATOM 0 HD12 ILE A 39 -2.217 -4.628 -0.273 1.00 1.18 H new ATOM 0 HD13 ILE A 39 -3.384 -3.501 0.459 1.00 1.18 H new ATOM 193 N LEU A 40 -6.829 -5.163 -2.033 1.00 0.51 N ATOM 194 CA LEU A 40 -7.863 -5.579 -2.963 1.00 0.61 C ATOM 195 C LEU A 40 -7.263 -6.469 -4.043 1.00 0.60 C ATOM 196 O LEU A 40 -7.783 -7.547 -4.324 1.00 0.72 O ATOM 197 CB LEU A 40 -8.556 -4.359 -3.579 1.00 0.66 C ATOM 198 CG LEU A 40 -9.812 -4.671 -4.397 1.00 1.07 C ATOM 199 CD1 LEU A 40 -10.825 -5.437 -3.558 1.00 1.56 C ATOM 200 CD2 LEU A 40 -10.426 -3.385 -4.931 1.00 1.54 C ATOM 0 H LEU A 40 -6.161 -4.491 -2.411 1.00 0.51 H new ATOM 0 HA LEU A 40 -8.616 -6.152 -2.422 1.00 0.61 H new ATOM 0 HB2 LEU A 40 -8.824 -3.670 -2.778 1.00 0.66 H new ATOM 0 HB3 LEU A 40 -7.843 -3.840 -4.220 1.00 0.66 H new ATOM 0 HG LEU A 40 -9.526 -5.298 -5.241 1.00 1.07 H new ATOM 0 HD11 LEU A 40 -11.710 -5.648 -4.159 1.00 1.56 H new ATOM 0 HD12 LEU A 40 -10.383 -6.375 -3.220 1.00 1.56 H new ATOM 0 HD13 LEU A 40 -11.109 -4.837 -2.693 1.00 1.56 H new ATOM 0 HD21 LEU A 40 -11.318 -3.621 -5.511 1.00 1.54 H new ATOM 0 HD22 LEU A 40 -10.696 -2.737 -4.097 1.00 1.54 H new ATOM 0 HD23 LEU A 40 -9.704 -2.874 -5.568 1.00 1.54 H new ATOM 212 N GLN A 41 -6.159 -6.027 -4.634 1.00 0.50 N ATOM 213 CA GLN A 41 -5.484 -6.823 -5.649 1.00 0.55 C ATOM 214 C GLN A 41 -3.996 -6.480 -5.714 1.00 0.46 C ATOM 215 O GLN A 41 -3.616 -5.358 -6.058 1.00 0.46 O ATOM 216 CB GLN A 41 -6.134 -6.608 -7.017 1.00 0.67 C ATOM 217 CG GLN A 41 -5.684 -7.612 -8.069 1.00 1.08 C ATOM 218 CD GLN A 41 -6.362 -7.412 -9.413 1.00 1.73 C ATOM 219 OE1 GLN A 41 -5.790 -7.721 -10.459 1.00 2.41 O ATOM 220 NE2 GLN A 41 -7.584 -6.904 -9.404 1.00 2.37 N ATOM 0 H GLN A 41 -5.717 -5.131 -4.430 1.00 0.50 H new ATOM 0 HA GLN A 41 -5.582 -7.873 -5.373 1.00 0.55 H new ATOM 0 HB2 GLN A 41 -7.217 -6.668 -6.909 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.904 -5.601 -7.365 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -4.605 -7.534 -8.198 1.00 1.08 H new ATOM 0 HG3 GLN A 41 -5.890 -8.621 -7.711 1.00 1.08 H new ATOM 0 HE21 GLN A 41 -8.028 -6.659 -8.519 1.00 2.37 H new ATOM 0 HE22 GLN A 41 -8.082 -6.757 -10.282 1.00 2.37 H new ATOM 229 N TYR A 42 -3.160 -7.445 -5.361 1.00 0.57 N ATOM 230 CA TYR A 42 -1.718 -7.295 -5.491 1.00 0.58 C ATOM 231 C TYR A 42 -1.286 -7.697 -6.895 1.00 0.65 C ATOM 232 O TYR A 42 -1.675 -8.753 -7.393 1.00 0.79 O ATOM 233 CB TYR A 42 -1.000 -8.148 -4.439 1.00 0.71 C ATOM 234 CG TYR A 42 0.509 -8.178 -4.581 1.00 0.82 C ATOM 235 CD1 TYR A 42 1.167 -9.359 -4.894 1.00 1.09 C ATOM 236 CD2 TYR A 42 1.270 -7.030 -4.401 1.00 0.82 C ATOM 237 CE1 TYR A 42 2.543 -9.396 -5.022 1.00 1.26 C ATOM 238 CE2 TYR A 42 2.646 -7.058 -4.529 1.00 1.02 C ATOM 239 CZ TYR A 42 3.278 -8.244 -4.841 1.00 1.21 C ATOM 240 OH TYR A 42 4.647 -8.278 -4.968 1.00 1.42 O ATOM 0 H TYR A 42 -3.457 -8.344 -4.981 1.00 0.57 H new ATOM 0 HA TYR A 42 -1.448 -6.252 -5.326 1.00 0.58 H new ATOM 0 HB2 TYR A 42 -1.252 -7.770 -3.448 1.00 0.71 H new ATOM 0 HB3 TYR A 42 -1.379 -9.169 -4.496 1.00 0.71 H new ATOM 0 HD1 TYR A 42 0.595 -10.263 -5.040 1.00 1.09 H new ATOM 0 HD2 TYR A 42 0.778 -6.100 -4.157 1.00 0.82 H new ATOM 0 HE1 TYR A 42 3.040 -10.324 -5.263 1.00 1.26 H new ATOM 0 HE2 TYR A 42 3.223 -6.156 -4.386 1.00 1.02 H new ATOM 0 HH TYR A 42 5.012 -7.382 -4.810 1.00 1.42 H new ATOM 250 N ASN A 43 -0.499 -6.852 -7.537 1.00 0.63 N ATOM 251 CA ASN A 43 -0.055 -7.128 -8.893 1.00 0.75 C ATOM 252 C ASN A 43 1.331 -7.749 -8.879 1.00 0.92 C ATOM 253 O ASN A 43 2.285 -7.148 -8.394 1.00 1.02 O ATOM 254 CB ASN A 43 -0.048 -5.853 -9.746 1.00 0.78 C ATOM 255 CG ASN A 43 -1.411 -5.197 -9.833 1.00 0.73 C ATOM 256 OD1 ASN A 43 -2.230 -5.538 -10.687 1.00 1.21 O ATOM 257 ND2 ASN A 43 -1.651 -4.231 -8.962 1.00 0.88 N ATOM 0 H ASN A 43 -0.156 -5.975 -7.145 1.00 0.63 H new ATOM 0 HA ASN A 43 -0.758 -7.832 -9.337 1.00 0.75 H new ATOM 0 HB2 ASN A 43 0.665 -5.144 -9.326 1.00 0.78 H new ATOM 0 HB3 ASN A 43 0.298 -6.095 -10.751 1.00 0.78 H new ATOM 0 HD21 ASN A 43 -2.543 -3.737 -8.982 1.00 0.88 H new ATOM 0 HD22 ASN A 43 -0.944 -3.980 -8.271 1.00 0.88 H new ATOM 756 N GLY A 77 0.956 5.834 4.251 1.00 3.20 N ATOM 757 CA GLY A 77 1.271 7.138 3.709 1.00 2.71 C ATOM 758 C GLY A 77 0.127 8.099 3.885 1.00 1.94 C ATOM 759 O GLY A 77 -0.613 8.363 2.938 1.00 2.44 O ATOM 0 HA2 GLY A 77 2.159 7.533 4.202 1.00 2.71 H new ATOM 0 HA3 GLY A 77 1.510 7.045 2.650 1.00 2.71 H new ATOM 763 N LYS A 78 -0.030 8.603 5.112 1.00 1.39 N ATOM 764 CA LYS A 78 -1.131 9.507 5.444 1.00 1.29 C ATOM 765 C LYS A 78 -2.458 8.790 5.193 1.00 1.03 C ATOM 766 O LYS A 78 -3.455 9.395 4.813 1.00 1.02 O ATOM 767 CB LYS A 78 -1.025 10.782 4.593 1.00 2.10 C ATOM 768 CG LYS A 78 -1.767 11.984 5.154 1.00 2.61 C ATOM 769 CD LYS A 78 -1.607 13.191 4.247 1.00 3.18 C ATOM 770 CE LYS A 78 -2.149 14.452 4.894 1.00 3.78 C ATOM 771 NZ LYS A 78 -1.397 14.814 6.126 1.00 4.14 N ATOM 0 H LYS A 78 0.594 8.399 5.893 1.00 1.39 H new ATOM 0 HA LYS A 78 -1.080 9.793 6.495 1.00 1.29 H new ATOM 0 HB2 LYS A 78 0.028 11.042 4.482 1.00 2.10 H new ATOM 0 HB3 LYS A 78 -1.408 10.569 3.595 1.00 2.10 H new ATOM 0 HG2 LYS A 78 -2.825 11.745 5.264 1.00 2.61 H new ATOM 0 HG3 LYS A 78 -1.388 12.219 6.149 1.00 2.61 H new ATOM 0 HD2 LYS A 78 -0.553 13.329 4.007 1.00 3.18 H new ATOM 0 HD3 LYS A 78 -2.128 13.011 3.306 1.00 3.18 H new ATOM 0 HE2 LYS A 78 -2.097 15.276 4.182 1.00 3.78 H new ATOM 0 HE3 LYS A 78 -3.201 14.310 5.140 1.00 3.78 H new ATOM 0 HZ1 LYS A 78 -1.134 15.820 6.090 1.00 4.14 H new ATOM 0 HZ2 LYS A 78 -1.994 14.642 6.960 1.00 4.14 H new ATOM 0 HZ3 LYS A 78 -0.536 14.234 6.191 1.00 4.14 H new ATOM 785 N PHE A 79 -2.451 7.482 5.448 1.00 0.95 N ATOM 786 CA PHE A 79 -3.540 6.600 5.046 1.00 0.77 C ATOM 787 C PHE A 79 -4.855 6.960 5.734 1.00 0.70 C ATOM 788 O PHE A 79 -5.919 6.958 5.083 1.00 0.64 O ATOM 789 CB PHE A 79 -3.171 5.146 5.350 1.00 0.88 C ATOM 790 CG PHE A 79 -3.976 4.149 4.569 1.00 0.79 C ATOM 791 CD1 PHE A 79 -5.158 3.650 5.089 1.00 0.86 C ATOM 792 CD2 PHE A 79 -3.553 3.706 3.325 1.00 0.78 C ATOM 793 CE1 PHE A 79 -5.903 2.728 4.387 1.00 0.85 C ATOM 794 CE2 PHE A 79 -4.298 2.782 2.616 1.00 0.84 C ATOM 795 CZ PHE A 79 -5.455 2.315 3.102 1.00 0.82 C ATOM 0 H PHE A 79 -1.692 7.008 5.937 1.00 0.95 H new ATOM 0 HA PHE A 79 -3.687 6.727 3.973 1.00 0.77 H new ATOM 0 HB2 PHE A 79 -2.113 4.995 5.135 1.00 0.88 H new ATOM 0 HB3 PHE A 79 -3.310 4.959 6.415 1.00 0.88 H new ATOM 0 HD1 PHE A 79 -5.500 3.987 6.056 1.00 0.86 H new ATOM 0 HD2 PHE A 79 -2.633 4.086 2.906 1.00 0.78 H new ATOM 0 HE1 PHE A 79 -6.813 2.325 4.806 1.00 0.85 H new ATOM 0 HE2 PHE A 79 -3.942 2.432 1.658 1.00 0.84 H new ATOM 0 HZ PHE A 79 -6.047 1.625 2.519 1.00 0.82 H new ATOM 805 N LYS A 80 -4.777 7.286 7.037 1.00 0.82 N ATOM 806 CA LYS A 80 -5.976 7.567 7.821 1.00 0.89 C ATOM 807 C LYS A 80 -6.694 8.798 7.271 1.00 0.81 C ATOM 808 O LYS A 80 -7.924 8.870 7.273 1.00 0.87 O ATOM 809 CB LYS A 80 -5.615 7.765 9.296 1.00 1.12 C ATOM 810 CG LYS A 80 -6.819 7.881 10.219 1.00 1.66 C ATOM 811 CD LYS A 80 -7.702 6.645 10.142 1.00 2.17 C ATOM 812 CE LYS A 80 -8.832 6.702 11.158 1.00 2.87 C ATOM 813 NZ LYS A 80 -8.330 6.631 12.555 1.00 3.48 N ATOM 0 H LYS A 80 -3.903 7.359 7.558 1.00 0.82 H new ATOM 0 HA LYS A 80 -6.650 6.714 7.745 1.00 0.89 H new ATOM 0 HB2 LYS A 80 -4.998 6.928 9.624 1.00 1.12 H new ATOM 0 HB3 LYS A 80 -5.008 8.665 9.393 1.00 1.12 H new ATOM 0 HG2 LYS A 80 -6.480 8.024 11.245 1.00 1.66 H new ATOM 0 HG3 LYS A 80 -7.401 8.763 9.950 1.00 1.66 H new ATOM 0 HD2 LYS A 80 -8.118 6.556 9.138 1.00 2.17 H new ATOM 0 HD3 LYS A 80 -7.099 5.754 10.317 1.00 2.17 H new ATOM 0 HE2 LYS A 80 -9.395 7.625 11.022 1.00 2.87 H new ATOM 0 HE3 LYS A 80 -9.522 5.878 10.979 1.00 2.87 H new ATOM 0 HZ1 LYS A 80 -9.120 6.418 13.197 1.00 3.48 H new ATOM 0 HZ2 LYS A 80 -7.612 5.882 12.628 1.00 3.48 H new ATOM 0 HZ3 LYS A 80 -7.906 7.543 12.818 1.00 3.48 H new ATOM 827 N GLU A 81 -5.921 9.758 6.781 1.00 0.78 N ATOM 828 CA GLU A 81 -6.491 10.937 6.151 1.00 0.78 C ATOM 829 C GLU A 81 -6.821 10.640 4.703 1.00 0.62 C ATOM 830 O GLU A 81 -7.777 11.170 4.157 1.00 0.64 O ATOM 831 CB GLU A 81 -5.534 12.122 6.229 1.00 0.96 C ATOM 832 CG GLU A 81 -5.474 12.776 7.597 1.00 1.53 C ATOM 833 CD GLU A 81 -4.540 13.965 7.619 1.00 2.31 C ATOM 834 OE1 GLU A 81 -4.689 14.858 6.761 1.00 3.07 O ATOM 835 OE2 GLU A 81 -3.666 14.020 8.504 1.00 2.63 O ATOM 0 H GLU A 81 -4.901 9.742 6.808 1.00 0.78 H new ATOM 0 HA GLU A 81 -7.403 11.199 6.687 1.00 0.78 H new ATOM 0 HB2 GLU A 81 -4.534 11.787 5.953 1.00 0.96 H new ATOM 0 HB3 GLU A 81 -5.835 12.868 5.493 1.00 0.96 H new ATOM 0 HG2 GLU A 81 -6.474 13.096 7.890 1.00 1.53 H new ATOM 0 HG3 GLU A 81 -5.145 12.044 8.334 1.00 1.53 H new ATOM 842 N GLY A 82 -6.033 9.764 4.103 1.00 0.55 N ATOM 843 CA GLY A 82 -6.199 9.403 2.723 1.00 0.47 C ATOM 844 C GLY A 82 -7.574 8.850 2.442 1.00 0.46 C ATOM 845 O GLY A 82 -8.198 9.159 1.425 1.00 0.49 O ATOM 0 H GLY A 82 -5.261 9.287 4.569 1.00 0.55 H new ATOM 0 HA2 GLY A 82 -6.026 10.278 2.097 1.00 0.47 H new ATOM 0 HA3 GLY A 82 -5.448 8.662 2.450 1.00 0.47 H new ATOM 849 N VAL A 83 -8.039 8.033 3.367 1.00 0.51 N ATOM 850 CA VAL A 83 -9.346 7.409 3.265 1.00 0.61 C ATOM 851 C VAL A 83 -10.456 8.440 3.435 1.00 0.70 C ATOM 852 O VAL A 83 -11.338 8.561 2.584 1.00 0.79 O ATOM 853 CB VAL A 83 -9.487 6.472 4.187 1.00 0.70 C ATOM 854 CG1 VAL A 83 -10.867 5.823 4.105 1.00 0.85 C ATOM 855 CG2 VAL A 83 -8.400 5.419 4.066 1.00 0.69 C ATOM 0 H VAL A 83 -7.523 7.783 4.210 1.00 0.51 H new ATOM 0 HA VAL A 83 -9.420 6.961 2.274 1.00 0.61 H new ATOM 0 HB VAL A 83 -9.392 6.952 5.161 1.00 0.70 H new ATOM 0 HG11 VAL A 83 -10.955 5.056 4.875 1.00 0.85 H new ATOM 0 HG12 VAL A 83 -11.635 6.581 4.258 1.00 0.85 H new ATOM 0 HG13 VAL A 83 -10.997 5.368 3.123 1.00 0.85 H new ATOM 0 HG21 VAL A 83 -8.540 4.661 4.836 1.00 0.69 H new ATOM 0 HG22 VAL A 83 -8.454 4.952 3.083 1.00 0.69 H new ATOM 0 HG23 VAL A 83 -7.424 5.888 4.192 1.00 0.69 H new ATOM 865 N ALA A 84 -10.364 9.222 4.504 1.00 0.76 N ATOM 866 CA ALA A 84 -11.453 10.102 4.906 1.00 0.94 C ATOM 867 C ALA A 84 -11.468 11.383 4.093 1.00 0.88 C ATOM 868 O ALA A 84 -12.497 12.054 3.998 1.00 1.07 O ATOM 869 CB ALA A 84 -11.368 10.412 6.394 1.00 1.12 C ATOM 0 H ALA A 84 -9.544 9.264 5.109 1.00 0.76 H new ATOM 0 HA ALA A 84 -12.389 9.579 4.711 1.00 0.94 H new ATOM 0 HB1 ALA A 84 -12.190 11.071 6.676 1.00 1.12 H new ATOM 0 HB2 ALA A 84 -11.434 9.485 6.963 1.00 1.12 H new ATOM 0 HB3 ALA A 84 -10.419 10.903 6.610 1.00 1.12 H new ATOM 875 N SER A 85 -10.331 11.732 3.521 1.00 0.76 N ATOM 876 CA SER A 85 -10.283 12.849 2.587 1.00 0.84 C ATOM 877 C SER A 85 -11.026 12.461 1.319 1.00 0.94 C ATOM 878 O SER A 85 -11.668 13.292 0.675 1.00 1.22 O ATOM 879 CB SER A 85 -8.839 13.242 2.259 1.00 1.19 C ATOM 880 OG SER A 85 -8.119 12.148 1.714 1.00 1.88 O ATOM 0 H SER A 85 -9.437 11.267 3.681 1.00 0.76 H new ATOM 0 HA SER A 85 -10.759 13.715 3.048 1.00 0.84 H new ATOM 0 HB2 SER A 85 -8.837 14.071 1.551 1.00 1.19 H new ATOM 0 HB3 SER A 85 -8.341 13.594 3.163 1.00 1.19 H new ATOM 0 HG SER A 85 -7.657 11.669 2.434 1.00 1.88 H new ATOM 886 N GLY A 86 -10.939 11.179 0.981 1.00 0.96 N ATOM 887 CA GLY A 86 -11.625 10.674 -0.184 1.00 1.46 C ATOM 888 C GLY A 86 -10.776 10.824 -1.417 1.00 1.21 C ATOM 889 O GLY A 86 -11.280 10.791 -2.537 1.00 1.66 O ATOM 0 H GLY A 86 -10.403 10.482 1.498 1.00 0.96 H new ATOM 0 HA2 GLY A 86 -11.875 9.623 -0.036 1.00 1.46 H new ATOM 0 HA3 GLY A 86 -12.565 11.210 -0.318 1.00 1.46 H new ATOM 893 N ASN A 87 -9.479 10.997 -1.206 1.00 0.66 N ATOM 894 CA ASN A 87 -8.547 11.196 -2.305 1.00 0.67 C ATOM 895 C ASN A 87 -7.114 10.943 -1.857 1.00 0.52 C ATOM 896 O ASN A 87 -6.256 11.824 -1.908 1.00 0.72 O ATOM 897 CB ASN A 87 -8.700 12.599 -2.929 1.00 0.95 C ATOM 898 CG ASN A 87 -8.538 13.743 -1.937 1.00 1.40 C ATOM 899 OD1 ASN A 87 -7.435 14.244 -1.717 1.00 2.08 O ATOM 900 ND2 ASN A 87 -9.640 14.193 -1.361 1.00 1.72 N ATOM 0 H ASN A 87 -9.048 11.003 -0.281 1.00 0.66 H new ATOM 0 HA ASN A 87 -8.789 10.468 -3.080 1.00 0.67 H new ATOM 0 HB2 ASN A 87 -7.962 12.714 -3.723 1.00 0.95 H new ATOM 0 HB3 ASN A 87 -9.683 12.672 -3.394 1.00 0.95 H new ATOM 0 HD21 ASN A 87 -9.592 14.978 -0.712 1.00 1.72 H new ATOM 0 HD22 ASN A 87 -10.538 13.755 -1.566 1.00 1.72 H new ATOM 907 N LEU A 88 -6.873 9.729 -1.384 1.00 0.40 N ATOM 908 CA LEU A 88 -5.531 9.283 -1.061 1.00 0.32 C ATOM 909 C LEU A 88 -4.678 9.220 -2.318 1.00 0.30 C ATOM 910 O LEU A 88 -4.574 8.177 -2.951 1.00 0.34 O ATOM 911 CB LEU A 88 -5.574 7.908 -0.409 1.00 0.37 C ATOM 912 CG LEU A 88 -4.532 7.701 0.663 1.00 0.42 C ATOM 913 CD1 LEU A 88 -4.793 6.412 1.420 1.00 0.56 C ATOM 914 CD2 LEU A 88 -3.124 7.705 0.091 1.00 0.48 C ATOM 0 H LEU A 88 -7.598 9.032 -1.215 1.00 0.40 H new ATOM 0 HA LEU A 88 -5.091 9.997 -0.365 1.00 0.32 H new ATOM 0 HB2 LEU A 88 -6.562 7.754 0.025 1.00 0.37 H new ATOM 0 HB3 LEU A 88 -5.443 7.148 -1.179 1.00 0.37 H new ATOM 0 HG LEU A 88 -4.608 8.538 1.357 1.00 0.42 H new ATOM 0 HD11 LEU A 88 -4.031 6.281 2.188 1.00 0.56 H new ATOM 0 HD12 LEU A 88 -5.776 6.458 1.888 1.00 0.56 H new ATOM 0 HD13 LEU A 88 -4.759 5.570 0.728 1.00 0.56 H new ATOM 0 HD21 LEU A 88 -2.404 7.553 0.895 1.00 0.48 H new ATOM 0 HD22 LEU A 88 -3.026 6.903 -0.640 1.00 0.48 H new ATOM 0 HD23 LEU A 88 -2.931 8.662 -0.393 1.00 0.48 H new ATOM 926 N ASN A 89 -4.105 10.342 -2.690 1.00 0.32 N ATOM 927 CA ASN A 89 -3.238 10.407 -3.848 1.00 0.34 C ATOM 928 C ASN A 89 -2.083 11.355 -3.574 1.00 0.40 C ATOM 929 O ASN A 89 -2.255 12.574 -3.606 1.00 0.50 O ATOM 930 CB ASN A 89 -4.034 10.840 -5.091 1.00 0.41 C ATOM 931 CG ASN A 89 -3.150 11.133 -6.294 1.00 1.12 C ATOM 932 OD1 ASN A 89 -2.824 10.240 -7.073 1.00 2.01 O ATOM 933 ND2 ASN A 89 -2.771 12.389 -6.465 1.00 1.62 N ATOM 0 H ASN A 89 -4.224 11.230 -2.203 1.00 0.32 H new ATOM 0 HA ASN A 89 -2.828 9.416 -4.046 1.00 0.34 H new ATOM 0 HB2 ASN A 89 -4.744 10.055 -5.352 1.00 0.41 H new ATOM 0 HB3 ASN A 89 -4.616 11.729 -4.850 1.00 0.41 H new ATOM 0 HD21 ASN A 89 -2.189 12.642 -7.264 1.00 1.62 H new ATOM 0 HD22 ASN A 89 -3.061 13.104 -5.798 1.00 1.62 H new ATOM 940 N THR A 90 -0.918 10.796 -3.261 1.00 0.39 N ATOM 941 CA THR A 90 0.256 11.602 -3.010 1.00 0.50 C ATOM 942 C THR A 90 1.514 10.768 -3.184 1.00 0.55 C ATOM 943 O THR A 90 1.472 9.534 -3.124 1.00 0.69 O ATOM 944 CB THR A 90 0.222 12.156 -1.797 1.00 0.68 C ATOM 945 OG1 THR A 90 1.333 13.050 -1.618 1.00 1.67 O ATOM 946 CG2 THR A 90 0.224 11.108 -0.691 1.00 1.22 C ATOM 0 H THR A 90 -0.769 9.790 -3.177 1.00 0.39 H new ATOM 0 HA THR A 90 0.267 12.413 -3.739 1.00 0.50 H new ATOM 0 HB THR A 90 -0.710 12.717 -1.728 1.00 0.68 H new ATOM 0 HG1 THR A 90 1.291 13.449 -0.724 1.00 1.67 H new ATOM 0 HG21 THR A 90 0.196 11.603 0.280 1.00 1.22 H new ATOM 0 HG22 THR A 90 -0.651 10.466 -0.796 1.00 1.22 H new ATOM 0 HG23 THR A 90 1.128 10.504 -0.764 1.00 1.22 H new ATOM 954 N MET A 91 2.604 11.440 -3.493 1.00 0.72 N ATOM 955 CA MET A 91 3.891 10.796 -3.638 1.00 1.00 C ATOM 956 C MET A 91 4.818 11.248 -2.529 1.00 0.88 C ATOM 957 O MET A 91 4.936 12.440 -2.248 1.00 0.92 O ATOM 958 CB MET A 91 4.518 11.071 -5.016 1.00 1.53 C ATOM 959 CG MET A 91 4.442 12.518 -5.481 1.00 2.33 C ATOM 960 SD MET A 91 2.773 13.001 -5.973 1.00 3.24 S ATOM 961 CE MET A 91 3.058 14.666 -6.557 1.00 3.94 C ATOM 0 H MET A 91 2.621 12.448 -3.650 1.00 0.72 H new ATOM 0 HA MET A 91 3.739 9.719 -3.564 1.00 1.00 H new ATOM 0 HB2 MET A 91 5.565 10.769 -4.989 1.00 1.53 H new ATOM 0 HB3 MET A 91 4.023 10.441 -5.755 1.00 1.53 H new ATOM 0 HG2 MET A 91 4.784 13.172 -4.679 1.00 2.33 H new ATOM 0 HG3 MET A 91 5.121 12.662 -6.322 1.00 2.33 H new ATOM 0 HE1 MET A 91 2.117 15.099 -6.896 1.00 3.94 H new ATOM 0 HE2 MET A 91 3.465 15.271 -5.747 1.00 3.94 H new ATOM 0 HE3 MET A 91 3.766 14.645 -7.385 1.00 3.94 H new ATOM 971 N PHE A 92 5.462 10.288 -1.896 1.00 0.98 N ATOM 972 CA PHE A 92 6.326 10.554 -0.762 1.00 1.01 C ATOM 973 C PHE A 92 7.564 9.677 -0.841 1.00 0.90 C ATOM 974 O PHE A 92 7.469 8.478 -1.089 1.00 0.85 O ATOM 975 CB PHE A 92 5.560 10.292 0.539 1.00 1.24 C ATOM 976 CG PHE A 92 6.371 10.508 1.787 1.00 1.49 C ATOM 977 CD1 PHE A 92 6.618 11.790 2.253 1.00 1.94 C ATOM 978 CD2 PHE A 92 6.890 9.431 2.488 1.00 1.58 C ATOM 979 CE1 PHE A 92 7.366 11.992 3.396 1.00 2.47 C ATOM 980 CE2 PHE A 92 7.638 9.628 3.632 1.00 2.01 C ATOM 981 CZ PHE A 92 7.861 10.903 4.098 1.00 2.46 C ATOM 0 H PHE A 92 5.402 9.303 -2.152 1.00 0.98 H new ATOM 0 HA PHE A 92 6.640 11.598 -0.779 1.00 1.01 H new ATOM 0 HB2 PHE A 92 4.686 10.943 0.570 1.00 1.24 H new ATOM 0 HB3 PHE A 92 5.193 9.266 0.531 1.00 1.24 H new ATOM 0 HD1 PHE A 92 6.221 12.639 1.717 1.00 1.94 H new ATOM 0 HD2 PHE A 92 6.707 8.427 2.136 1.00 1.58 H new ATOM 0 HE1 PHE A 92 7.565 12.995 3.742 1.00 2.47 H new ATOM 0 HE2 PHE A 92 8.048 8.781 4.161 1.00 2.01 H new ATOM 0 HZ PHE A 92 8.421 11.056 5.009 1.00 2.46 H new ATOM 991 N GLU A 93 8.723 10.274 -0.662 1.00 0.98 N ATOM 992 CA GLU A 93 9.958 9.517 -0.664 1.00 0.97 C ATOM 993 C GLU A 93 10.427 9.287 0.768 1.00 1.21 C ATOM 994 O GLU A 93 10.734 10.239 1.499 1.00 1.50 O ATOM 995 CB GLU A 93 11.026 10.238 -1.491 1.00 1.18 C ATOM 996 CG GLU A 93 10.715 10.247 -2.981 1.00 1.33 C ATOM 997 CD GLU A 93 11.678 11.084 -3.799 1.00 1.57 C ATOM 998 OE1 GLU A 93 12.868 11.171 -3.431 1.00 1.97 O ATOM 999 OE2 GLU A 93 11.247 11.646 -4.830 1.00 1.92 O ATOM 0 H GLU A 93 8.837 11.277 -0.514 1.00 0.98 H new ATOM 0 HA GLU A 93 9.782 8.546 -1.126 1.00 0.97 H new ATOM 0 HB2 GLU A 93 11.119 11.265 -1.138 1.00 1.18 H new ATOM 0 HB3 GLU A 93 11.990 9.756 -1.329 1.00 1.18 H new ATOM 0 HG2 GLU A 93 10.732 9.223 -3.353 1.00 1.33 H new ATOM 0 HG3 GLU A 93 9.703 10.624 -3.130 1.00 1.33 H new ATOM 1006 N TYR A 94 10.475 8.019 1.160 1.00 1.23 N ATOM 1007 CA TYR A 94 10.786 7.646 2.529 1.00 1.60 C ATOM 1008 C TYR A 94 12.168 7.020 2.595 1.00 1.67 C ATOM 1009 O TYR A 94 12.510 6.149 1.793 1.00 1.62 O ATOM 1010 CB TYR A 94 9.726 6.673 3.060 1.00 1.88 C ATOM 1011 CG TYR A 94 9.984 6.172 4.464 1.00 2.23 C ATOM 1012 CD1 TYR A 94 10.449 4.884 4.689 1.00 2.63 C ATOM 1013 CD2 TYR A 94 9.773 6.995 5.564 1.00 2.62 C ATOM 1014 CE1 TYR A 94 10.697 4.430 5.970 1.00 3.18 C ATOM 1015 CE2 TYR A 94 10.017 6.548 6.848 1.00 3.33 C ATOM 1016 CZ TYR A 94 10.436 5.241 7.044 1.00 3.51 C ATOM 1017 OH TYR A 94 10.727 4.817 8.321 1.00 4.29 O ATOM 0 H TYR A 94 10.300 7.228 0.540 1.00 1.23 H new ATOM 0 HA TYR A 94 10.781 8.539 3.154 1.00 1.60 H new ATOM 0 HB2 TYR A 94 8.754 7.166 3.036 1.00 1.88 H new ATOM 0 HB3 TYR A 94 9.666 5.817 2.387 1.00 1.88 H new ATOM 0 HD1 TYR A 94 10.620 4.226 3.850 1.00 2.63 H new ATOM 0 HD2 TYR A 94 9.412 8.001 5.412 1.00 2.62 H new ATOM 0 HE1 TYR A 94 11.096 3.438 6.125 1.00 3.18 H new ATOM 0 HE2 TYR A 94 9.883 7.210 7.691 1.00 3.33 H new ATOM 0 HH TYR A 94 10.480 5.516 8.962 1.00 4.29 H new ATOM 1170 N LYS A 104 16.127 4.033 -0.295 1.00 1.52 N ATOM 1171 CA LYS A 104 15.067 5.014 -0.254 1.00 1.37 C ATOM 1172 C LYS A 104 13.892 4.496 -1.062 1.00 1.18 C ATOM 1173 O LYS A 104 14.074 4.046 -2.201 1.00 1.26 O ATOM 1174 CB LYS A 104 15.539 6.346 -0.838 1.00 1.53 C ATOM 1175 CG LYS A 104 14.532 7.471 -0.662 1.00 1.64 C ATOM 1176 CD LYS A 104 14.795 8.623 -1.620 1.00 2.24 C ATOM 1177 CE LYS A 104 14.586 8.199 -3.067 1.00 2.60 C ATOM 1178 NZ LYS A 104 14.676 9.344 -4.008 1.00 3.12 N ATOM 0 HA LYS A 104 14.773 5.178 0.783 1.00 1.37 H new ATOM 0 HB2 LYS A 104 16.478 6.631 -0.363 1.00 1.53 H new ATOM 0 HB3 LYS A 104 15.746 6.216 -1.900 1.00 1.53 H new ATOM 0 HG2 LYS A 104 13.525 7.086 -0.825 1.00 1.64 H new ATOM 0 HG3 LYS A 104 14.571 7.836 0.364 1.00 1.64 H new ATOM 0 HD2 LYS A 104 14.131 9.454 -1.383 1.00 2.24 H new ATOM 0 HD3 LYS A 104 15.816 8.983 -1.488 1.00 2.24 H new ATOM 0 HE2 LYS A 104 15.332 7.451 -3.336 1.00 2.60 H new ATOM 0 HE3 LYS A 104 13.610 7.725 -3.167 1.00 2.60 H new ATOM 0 HZ1 LYS A 104 14.108 9.142 -4.856 1.00 3.12 H new ATOM 0 HZ2 LYS A 104 14.315 10.203 -3.546 1.00 3.12 H new ATOM 0 HZ3 LYS A 104 15.668 9.490 -4.283 1.00 3.12 H new ATOM 1192 N VAL A 105 12.702 4.530 -0.483 1.00 1.04 N ATOM 1193 CA VAL A 105 11.518 4.158 -1.220 1.00 0.90 C ATOM 1194 C VAL A 105 10.771 5.394 -1.678 1.00 0.72 C ATOM 1195 O VAL A 105 10.961 6.488 -1.144 1.00 0.75 O ATOM 1196 CB VAL A 105 10.701 3.365 -0.540 1.00 1.00 C ATOM 1197 CG1 VAL A 105 11.365 2.020 -0.273 1.00 1.23 C ATOM 1198 CG2 VAL A 105 10.242 4.003 0.763 1.00 1.11 C ATOM 0 H VAL A 105 12.537 4.809 0.484 1.00 1.04 H new ATOM 0 HA VAL A 105 11.864 3.589 -2.083 1.00 0.90 H new ATOM 0 HB VAL A 105 9.814 3.206 -1.153 1.00 1.00 H new ATOM 0 HG11 VAL A 105 10.681 1.381 0.286 1.00 1.23 H new ATOM 0 HG12 VAL A 105 11.614 1.543 -1.221 1.00 1.23 H new ATOM 0 HG13 VAL A 105 12.275 2.172 0.307 1.00 1.23 H new ATOM 0 HG21 VAL A 105 9.575 3.319 1.288 1.00 1.11 H new ATOM 0 HG22 VAL A 105 11.109 4.216 1.389 1.00 1.11 H new ATOM 0 HG23 VAL A 105 9.713 4.931 0.547 1.00 1.11 H new ATOM 1208 N LYS A 106 9.974 5.224 -2.700 1.00 0.64 N ATOM 1209 CA LYS A 106 9.212 6.315 -3.264 1.00 0.59 C ATOM 1210 C LYS A 106 7.800 5.845 -3.538 1.00 0.53 C ATOM 1211 O LYS A 106 7.566 5.073 -4.466 1.00 0.68 O ATOM 1212 CB LYS A 106 9.876 6.815 -4.553 1.00 0.79 C ATOM 1213 CG LYS A 106 9.155 7.977 -5.220 1.00 1.39 C ATOM 1214 CD LYS A 106 9.914 8.464 -6.447 1.00 1.61 C ATOM 1215 CE LYS A 106 9.203 9.623 -7.131 1.00 2.08 C ATOM 1216 NZ LYS A 106 9.079 10.805 -6.238 1.00 2.36 N ATOM 0 H LYS A 106 9.833 4.328 -3.167 1.00 0.64 H new ATOM 0 HA LYS A 106 9.182 7.144 -2.557 1.00 0.59 H new ATOM 0 HB2 LYS A 106 10.898 7.119 -4.327 1.00 0.79 H new ATOM 0 HB3 LYS A 106 9.938 5.988 -5.260 1.00 0.79 H new ATOM 0 HG2 LYS A 106 8.151 7.667 -5.509 1.00 1.39 H new ATOM 0 HG3 LYS A 106 9.044 8.796 -4.509 1.00 1.39 H new ATOM 0 HD2 LYS A 106 10.917 8.775 -6.154 1.00 1.61 H new ATOM 0 HD3 LYS A 106 10.029 7.641 -7.153 1.00 1.61 H new ATOM 0 HE2 LYS A 106 9.751 9.904 -8.031 1.00 2.08 H new ATOM 0 HE3 LYS A 106 8.211 9.303 -7.449 1.00 2.08 H new ATOM 0 HZ1 LYS A 106 8.878 11.651 -6.808 1.00 2.36 H new ATOM 0 HZ2 LYS A 106 8.303 10.650 -5.563 1.00 2.36 H new ATOM 0 HZ3 LYS A 106 9.969 10.942 -5.717 1.00 2.36 H new ATOM 1230 N VAL A 107 6.869 6.275 -2.708 1.00 0.47 N ATOM 1231 CA VAL A 107 5.484 5.861 -2.867 1.00 0.49 C ATOM 1232 C VAL A 107 4.678 6.880 -3.622 1.00 0.45 C ATOM 1233 O VAL A 107 4.945 8.076 -3.560 1.00 0.74 O ATOM 1234 CB VAL A 107 4.843 5.607 -1.731 1.00 0.60 C ATOM 1235 CG1 VAL A 107 5.117 4.183 -1.270 1.00 0.99 C ATOM 1236 CG2 VAL A 107 5.194 6.597 -0.628 1.00 1.11 C ATOM 0 H VAL A 107 7.041 6.904 -1.924 1.00 0.47 H new ATOM 0 HA VAL A 107 5.564 4.928 -3.425 1.00 0.49 H new ATOM 0 HB VAL A 107 3.778 5.720 -1.936 1.00 0.60 H new ATOM 0 HG11 VAL A 107 4.584 3.993 -0.338 1.00 0.99 H new ATOM 0 HG12 VAL A 107 4.777 3.482 -2.032 1.00 0.99 H new ATOM 0 HG13 VAL A 107 6.187 4.052 -1.109 1.00 0.99 H new ATOM 0 HG21 VAL A 107 4.643 6.343 0.277 1.00 1.11 H new ATOM 0 HG22 VAL A 107 6.264 6.552 -0.426 1.00 1.11 H new ATOM 0 HG23 VAL A 107 4.927 7.605 -0.945 1.00 1.11 H new ATOM 1246 N HIS A 108 3.753 6.379 -4.405 1.00 0.30 N ATOM 1247 CA HIS A 108 2.676 7.183 -4.908 1.00 0.31 C ATOM 1248 C HIS A 108 1.401 6.391 -4.758 1.00 0.28 C ATOM 1249 O HIS A 108 1.140 5.449 -5.508 1.00 0.31 O ATOM 1250 CB HIS A 108 2.895 7.586 -6.368 1.00 0.43 C ATOM 1251 CG HIS A 108 1.867 8.553 -6.878 1.00 0.56 C ATOM 1252 ND1 HIS A 108 1.136 8.347 -8.027 1.00 0.94 N ATOM 1253 CD2 HIS A 108 1.462 9.749 -6.392 1.00 0.71 C ATOM 1254 CE1 HIS A 108 0.330 9.374 -8.222 1.00 1.01 C ATOM 1255 NE2 HIS A 108 0.508 10.240 -7.247 1.00 0.80 N ATOM 0 H HIS A 108 3.729 5.405 -4.708 1.00 0.30 H new ATOM 0 HA HIS A 108 2.621 8.111 -4.339 1.00 0.31 H new ATOM 0 HB2 HIS A 108 3.885 8.031 -6.470 1.00 0.43 H new ATOM 0 HB3 HIS A 108 2.882 6.691 -6.990 1.00 0.43 H new ATOM 0 HD2 HIS A 108 1.824 10.229 -5.495 1.00 0.71 H new ATOM 0 HE1 HIS A 108 -0.361 9.485 -9.045 1.00 1.01 H new ATOM 0 HE2 HIS A 108 0.018 11.129 -7.144 1.00 0.80 H new ATOM 1264 N MET A 109 0.628 6.763 -3.768 1.00 0.31 N ATOM 1265 CA MET A 109 -0.660 6.151 -3.549 1.00 0.33 C ATOM 1266 C MET A 109 -1.674 6.977 -4.280 1.00 0.37 C ATOM 1267 O MET A 109 -1.520 8.191 -4.362 1.00 0.55 O ATOM 1268 CB MET A 109 -1.006 6.083 -2.059 1.00 0.43 C ATOM 1269 CG MET A 109 -0.054 5.233 -1.228 1.00 0.77 C ATOM 1270 SD MET A 109 1.560 6.006 -0.987 1.00 1.28 S ATOM 1271 CE MET A 109 1.097 7.493 -0.101 1.00 2.22 C ATOM 0 H MET A 109 0.870 7.492 -3.097 1.00 0.31 H new ATOM 0 HA MET A 109 -0.649 5.125 -3.916 1.00 0.33 H new ATOM 0 HB2 MET A 109 -1.016 7.095 -1.655 1.00 0.43 H new ATOM 0 HB3 MET A 109 -2.016 5.686 -1.951 1.00 0.43 H new ATOM 0 HG2 MET A 109 -0.506 5.038 -0.255 1.00 0.77 H new ATOM 0 HG3 MET A 109 0.081 4.268 -1.716 1.00 0.77 H new ATOM 0 HE1 MET A 109 1.953 7.860 0.465 1.00 2.22 H new ATOM 0 HE2 MET A 109 0.778 8.255 -0.812 1.00 2.22 H new ATOM 0 HE3 MET A 109 0.278 7.269 0.583 1.00 2.22 H new ATOM 1281 N LYS A 110 -2.681 6.348 -4.845 1.00 0.27 N ATOM 1282 CA LYS A 110 -3.664 7.110 -5.572 1.00 0.30 C ATOM 1283 C LYS A 110 -5.036 6.504 -5.442 1.00 0.24 C ATOM 1284 O LYS A 110 -5.208 5.296 -5.544 1.00 0.24 O ATOM 1285 CB LYS A 110 -3.296 7.250 -7.054 1.00 0.43 C ATOM 1286 CG LYS A 110 -3.191 5.937 -7.816 1.00 0.64 C ATOM 1287 CD LYS A 110 -3.459 6.148 -9.299 1.00 0.78 C ATOM 1288 CE LYS A 110 -2.514 7.176 -9.899 1.00 1.38 C ATOM 1289 NZ LYS A 110 -2.998 7.676 -11.212 1.00 1.73 N ATOM 0 H LYS A 110 -2.837 5.340 -4.816 1.00 0.27 H new ATOM 0 HA LYS A 110 -3.677 8.105 -5.127 1.00 0.30 H new ATOM 0 HB2 LYS A 110 -4.043 7.877 -7.541 1.00 0.43 H new ATOM 0 HB3 LYS A 110 -2.343 7.774 -7.129 1.00 0.43 H new ATOM 0 HG2 LYS A 110 -2.197 5.511 -7.679 1.00 0.64 H new ATOM 0 HG3 LYS A 110 -3.905 5.219 -7.412 1.00 0.64 H new ATOM 0 HD2 LYS A 110 -3.350 5.201 -9.827 1.00 0.78 H new ATOM 0 HD3 LYS A 110 -4.489 6.474 -9.440 1.00 0.78 H new ATOM 0 HE2 LYS A 110 -2.404 8.013 -9.210 1.00 1.38 H new ATOM 0 HE3 LYS A 110 -1.526 6.732 -10.022 1.00 1.38 H new ATOM 0 HZ1 LYS A 110 -2.325 8.375 -11.587 1.00 1.73 H new ATOM 0 HZ2 LYS A 110 -3.079 6.881 -11.878 1.00 1.73 H new ATOM 0 HZ3 LYS A 110 -3.930 8.122 -11.091 1.00 1.73 H new ATOM 1303 N LYS A 111 -6.002 7.361 -5.203 1.00 0.23 N ATOM 1304 CA LYS A 111 -7.380 6.995 -5.316 1.00 0.22 C ATOM 1305 C LYS A 111 -7.644 6.431 -6.700 1.00 0.22 C ATOM 1306 O LYS A 111 -7.486 7.127 -7.709 1.00 0.29 O ATOM 1307 CB LYS A 111 -8.178 8.257 -5.073 1.00 0.28 C ATOM 1308 CG LYS A 111 -9.666 8.159 -5.362 1.00 0.35 C ATOM 1309 CD LYS A 111 -10.320 9.521 -5.205 1.00 0.53 C ATOM 1310 CE LYS A 111 -11.763 9.526 -5.677 1.00 0.91 C ATOM 1311 NZ LYS A 111 -12.620 8.611 -4.882 1.00 1.78 N ATOM 0 H LYS A 111 -5.846 8.330 -4.925 1.00 0.23 H new ATOM 0 HA LYS A 111 -7.660 6.226 -4.596 1.00 0.22 H new ATOM 0 HB2 LYS A 111 -8.047 8.553 -4.032 1.00 0.28 H new ATOM 0 HB3 LYS A 111 -7.759 9.054 -5.687 1.00 0.28 H new ATOM 0 HG2 LYS A 111 -9.824 7.786 -6.374 1.00 0.35 H new ATOM 0 HG3 LYS A 111 -10.130 7.444 -4.683 1.00 0.35 H new ATOM 0 HD2 LYS A 111 -10.282 9.821 -4.158 1.00 0.53 H new ATOM 0 HD3 LYS A 111 -9.753 10.261 -5.770 1.00 0.53 H new ATOM 0 HE2 LYS A 111 -12.160 10.539 -5.613 1.00 0.91 H new ATOM 0 HE3 LYS A 111 -11.800 9.235 -6.727 1.00 0.91 H new ATOM 0 HZ1 LYS A 111 -13.614 8.736 -5.161 1.00 1.78 H new ATOM 0 HZ2 LYS A 111 -12.332 7.627 -5.056 1.00 1.78 H new ATOM 0 HZ3 LYS A 111 -12.515 8.828 -3.870 1.00 1.78 H new ATOM 1325 N ALA A 112 -7.990 5.145 -6.729 1.00 0.22 N ATOM 1326 CA ALA A 112 -8.184 4.415 -7.972 1.00 0.26 C ATOM 1327 C ALA A 112 -9.091 5.185 -8.920 1.00 0.38 C ATOM 1328 O ALA A 112 -10.093 5.767 -8.496 1.00 0.45 O ATOM 1329 CB ALA A 112 -8.770 3.040 -7.693 1.00 0.33 C ATOM 0 H ALA A 112 -8.143 4.584 -5.891 1.00 0.22 H new ATOM 0 HA ALA A 112 -7.211 4.296 -8.448 1.00 0.26 H new ATOM 0 HB1 ALA A 112 -8.909 2.506 -8.633 1.00 0.33 H new ATOM 0 HB2 ALA A 112 -8.090 2.477 -7.054 1.00 0.33 H new ATOM 0 HB3 ALA A 112 -9.732 3.149 -7.192 1.00 0.33 H new ATOM 1335 N LEU A 113 -8.742 5.176 -10.198 1.00 0.47 N ATOM 1336 CA LEU A 113 -9.476 5.937 -11.201 1.00 0.64 C ATOM 1337 C LEU A 113 -10.890 5.394 -11.367 1.00 0.76 C ATOM 1338 O LEU A 113 -11.754 6.049 -11.950 1.00 0.96 O ATOM 1339 CB LEU A 113 -8.738 5.897 -12.539 1.00 0.76 C ATOM 1340 CG LEU A 113 -7.297 6.407 -12.501 1.00 1.55 C ATOM 1341 CD1 LEU A 113 -6.672 6.333 -13.885 1.00 2.27 C ATOM 1342 CD2 LEU A 113 -7.258 7.831 -11.975 1.00 2.39 C ATOM 0 H LEU A 113 -7.951 4.648 -10.567 1.00 0.47 H new ATOM 0 HA LEU A 113 -9.543 6.971 -10.863 1.00 0.64 H new ATOM 0 HB2 LEU A 113 -8.734 4.870 -12.903 1.00 0.76 H new ATOM 0 HB3 LEU A 113 -9.298 6.490 -13.263 1.00 0.76 H new ATOM 0 HG LEU A 113 -6.720 5.773 -11.829 1.00 1.55 H new ATOM 0 HD11 LEU A 113 -5.646 6.700 -13.841 1.00 2.27 H new ATOM 0 HD12 LEU A 113 -6.673 5.299 -14.230 1.00 2.27 H new ATOM 0 HD13 LEU A 113 -7.248 6.947 -14.577 1.00 2.27 H new ATOM 0 HD21 LEU A 113 -6.226 8.183 -11.953 1.00 2.39 H new ATOM 0 HD22 LEU A 113 -7.847 8.476 -12.627 1.00 2.39 H new ATOM 0 HD23 LEU A 113 -7.672 7.858 -10.967 1.00 2.39 H new ATOM 1354 N SER A 114 -11.111 4.189 -10.863 1.00 0.73 N ATOM 1355 CA SER A 114 -12.431 3.584 -10.864 1.00 0.92 C ATOM 1356 C SER A 114 -13.392 4.421 -10.021 1.00 0.93 C ATOM 1357 O SER A 114 -14.410 4.906 -10.511 1.00 1.27 O ATOM 1358 CB SER A 114 -12.336 2.163 -10.309 1.00 1.04 C ATOM 1359 OG SER A 114 -11.221 1.480 -10.864 1.00 1.66 O ATOM 0 H SER A 114 -10.385 3.608 -10.445 1.00 0.73 H new ATOM 0 HA SER A 114 -12.812 3.545 -11.884 1.00 0.92 H new ATOM 0 HB2 SER A 114 -12.244 2.197 -9.223 1.00 1.04 H new ATOM 0 HB3 SER A 114 -13.252 1.617 -10.535 1.00 1.04 H new ATOM 0 HG SER A 114 -11.176 0.573 -10.495 1.00 1.66 H new ATOM 1365 N GLY A 115 -13.035 4.614 -8.762 1.00 0.71 N ATOM 1366 CA GLY A 115 -13.862 5.383 -7.858 1.00 0.79 C ATOM 1367 C GLY A 115 -13.358 5.286 -6.440 1.00 0.78 C ATOM 1368 O GLY A 115 -12.755 6.223 -5.924 1.00 1.52 O ATOM 0 H GLY A 115 -12.178 4.248 -8.347 1.00 0.71 H new ATOM 0 HA2 GLY A 115 -13.874 6.427 -8.172 1.00 0.79 H new ATOM 0 HA3 GLY A 115 -14.890 5.023 -7.907 1.00 0.79 H new ATOM 1372 N ASP A 116 -13.579 4.143 -5.815 1.00 0.72 N ATOM 1373 CA ASP A 116 -13.066 3.899 -4.475 1.00 0.85 C ATOM 1374 C ASP A 116 -11.725 3.191 -4.591 1.00 0.80 C ATOM 1375 O ASP A 116 -11.158 3.139 -5.682 1.00 1.40 O ATOM 1376 CB ASP A 116 -14.062 3.069 -3.649 1.00 1.25 C ATOM 1377 CG ASP A 116 -13.799 3.156 -2.153 1.00 2.10 C ATOM 1378 OD1 ASP A 116 -13.147 2.240 -1.605 1.00 2.63 O ATOM 1379 OD2 ASP A 116 -14.232 4.144 -1.526 1.00 2.79 O ATOM 0 H ASP A 116 -14.110 3.368 -6.212 1.00 0.72 H new ATOM 0 HA ASP A 116 -12.932 4.847 -3.955 1.00 0.85 H new ATOM 0 HB2 ASP A 116 -15.075 3.413 -3.856 1.00 1.25 H new ATOM 0 HB3 ASP A 116 -14.009 2.027 -3.963 1.00 1.25 H new ATOM 1384 N SER A 117 -11.235 2.664 -3.473 1.00 0.42 N ATOM 1385 CA SER A 117 -9.928 1.998 -3.370 1.00 0.29 C ATOM 1386 C SER A 117 -8.774 2.935 -3.733 1.00 0.22 C ATOM 1387 O SER A 117 -8.941 3.934 -4.433 1.00 0.25 O ATOM 1388 CB SER A 117 -9.865 0.681 -4.170 1.00 0.34 C ATOM 1389 OG SER A 117 -10.242 0.824 -5.530 1.00 0.44 O ATOM 0 H SER A 117 -11.743 2.685 -2.589 1.00 0.42 H new ATOM 0 HA SER A 117 -9.809 1.729 -2.320 1.00 0.29 H new ATOM 0 HB2 SER A 117 -8.851 0.285 -4.123 1.00 0.34 H new ATOM 0 HB3 SER A 117 -10.516 -0.054 -3.696 1.00 0.34 H new ATOM 0 HG SER A 117 -10.127 1.758 -5.805 1.00 0.44 H new ATOM 1395 N TYR A 118 -7.604 2.623 -3.213 1.00 0.19 N ATOM 1396 CA TYR A 118 -6.423 3.444 -3.429 1.00 0.19 C ATOM 1397 C TYR A 118 -5.224 2.550 -3.731 1.00 0.20 C ATOM 1398 O TYR A 118 -5.047 1.507 -3.109 1.00 0.25 O ATOM 1399 CB TYR A 118 -6.137 4.308 -2.190 1.00 0.22 C ATOM 1400 CG TYR A 118 -7.323 5.090 -1.689 1.00 0.23 C ATOM 1401 CD1 TYR A 118 -8.080 4.620 -0.637 1.00 0.30 C ATOM 1402 CD2 TYR A 118 -7.681 6.288 -2.275 1.00 0.25 C ATOM 1403 CE1 TYR A 118 -9.173 5.323 -0.172 1.00 0.35 C ATOM 1404 CE2 TYR A 118 -8.774 7.005 -1.822 1.00 0.30 C ATOM 1405 CZ TYR A 118 -9.498 6.546 -0.766 1.00 0.34 C ATOM 1406 OH TYR A 118 -10.605 7.223 -0.303 1.00 0.42 O ATOM 0 H TYR A 118 -7.442 1.800 -2.632 1.00 0.19 H new ATOM 0 HA TYR A 118 -6.602 4.104 -4.278 1.00 0.19 H new ATOM 0 HB2 TYR A 118 -5.777 3.664 -1.388 1.00 0.22 H new ATOM 0 HB3 TYR A 118 -5.332 5.004 -2.425 1.00 0.22 H new ATOM 0 HD1 TYR A 118 -7.813 3.684 -0.168 1.00 0.30 H new ATOM 0 HD2 TYR A 118 -7.099 6.671 -3.100 1.00 0.25 H new ATOM 0 HE1 TYR A 118 -9.769 4.933 0.640 1.00 0.35 H new ATOM 0 HE2 TYR A 118 -9.052 7.929 -2.307 1.00 0.30 H new ATOM 0 HH TYR A 118 -10.882 6.846 0.558 1.00 0.42 H new ATOM 1416 N TRP A 119 -4.405 2.947 -4.691 1.00 0.20 N ATOM 1417 CA TRP A 119 -3.268 2.151 -5.080 1.00 0.22 C ATOM 1418 C TRP A 119 -2.036 2.540 -4.300 1.00 0.25 C ATOM 1419 O TRP A 119 -1.984 3.595 -3.674 1.00 0.27 O ATOM 1420 CB TRP A 119 -2.978 2.338 -6.558 1.00 0.25 C ATOM 1421 CG TRP A 119 -4.030 1.792 -7.459 1.00 0.26 C ATOM 1422 CD1 TRP A 119 -5.298 2.260 -7.628 1.00 0.27 C ATOM 1423 CD2 TRP A 119 -3.884 0.681 -8.332 1.00 0.30 C ATOM 1424 NE1 TRP A 119 -5.961 1.477 -8.547 1.00 0.32 N ATOM 1425 CE2 TRP A 119 -5.107 0.502 -8.995 1.00 0.33 C ATOM 1426 CE3 TRP A 119 -2.830 -0.183 -8.611 1.00 0.34 C ATOM 1427 CZ2 TRP A 119 -5.304 -0.521 -9.920 1.00 0.40 C ATOM 1428 CZ3 TRP A 119 -3.017 -1.187 -9.522 1.00 0.40 C ATOM 1429 CH2 TRP A 119 -4.246 -1.356 -10.173 1.00 0.42 C ATOM 0 H TRP A 119 -4.512 3.818 -5.212 1.00 0.20 H new ATOM 0 HA TRP A 119 -3.512 1.109 -4.871 1.00 0.22 H new ATOM 0 HB2 TRP A 119 -2.857 3.402 -6.762 1.00 0.25 H new ATOM 0 HB3 TRP A 119 -2.028 1.858 -6.794 1.00 0.25 H new ATOM 0 HD1 TRP A 119 -5.719 3.114 -7.119 1.00 0.27 H new ATOM 0 HE1 TRP A 119 -6.928 1.602 -8.845 1.00 0.32 H new ATOM 0 HE3 TRP A 119 -1.878 -0.063 -8.116 1.00 0.34 H new ATOM 0 HZ2 TRP A 119 -6.253 -0.651 -10.418 1.00 0.40 H new ATOM 0 HZ3 TRP A 119 -2.203 -1.861 -9.743 1.00 0.40 H new ATOM 0 HH2 TRP A 119 -4.362 -2.158 -10.887 1.00 0.42 H new ATOM 1440 N VAL A 120 -1.050 1.671 -4.361 1.00 0.28 N ATOM 1441 CA VAL A 120 0.244 1.894 -3.746 1.00 0.32 C ATOM 1442 C VAL A 120 1.345 1.524 -4.739 1.00 0.34 C ATOM 1443 O VAL A 120 1.692 0.349 -4.894 1.00 0.43 O ATOM 1444 CB VAL A 120 0.395 1.162 -2.645 1.00 0.38 C ATOM 1445 CG1 VAL A 120 1.755 1.427 -2.002 1.00 0.56 C ATOM 1446 CG2 VAL A 120 -0.716 1.409 -1.632 1.00 0.62 C ATOM 0 H VAL A 120 -1.124 0.777 -4.846 1.00 0.28 H new ATOM 0 HA VAL A 120 0.309 2.947 -3.472 1.00 0.32 H new ATOM 0 HB VAL A 120 0.339 0.117 -2.950 1.00 0.38 H new ATOM 0 HG11 VAL A 120 1.857 0.818 -1.104 1.00 0.56 H new ATOM 0 HG12 VAL A 120 2.547 1.171 -2.706 1.00 0.56 H new ATOM 0 HG13 VAL A 120 1.833 2.481 -1.737 1.00 0.56 H new ATOM 0 HG21 VAL A 120 -0.549 0.789 -0.751 1.00 0.62 H new ATOM 0 HG22 VAL A 120 -0.717 2.460 -1.342 1.00 0.62 H new ATOM 0 HG23 VAL A 120 -1.678 1.155 -2.078 1.00 0.62 H new ATOM 1456 N PHE A 121 1.877 2.519 -5.425 1.00 0.34 N ATOM 1457 CA PHE A 121 3.018 2.307 -6.300 1.00 0.42 C ATOM 1458 C PHE A 121 4.284 2.720 -5.563 1.00 0.40 C ATOM 1459 O PHE A 121 4.397 3.861 -5.121 1.00 0.49 O ATOM 1460 CB PHE A 121 2.888 3.127 -7.583 1.00 0.61 C ATOM 1461 CG PHE A 121 1.634 2.862 -8.367 1.00 0.49 C ATOM 1462 CD1 PHE A 121 0.530 3.690 -8.236 1.00 0.52 C ATOM 1463 CD2 PHE A 121 1.553 1.777 -9.225 1.00 0.98 C ATOM 1464 CE1 PHE A 121 -0.628 3.442 -8.946 1.00 0.96 C ATOM 1465 CE2 PHE A 121 0.397 1.525 -9.939 1.00 1.49 C ATOM 1466 CZ PHE A 121 -0.676 2.384 -9.836 1.00 1.45 C ATOM 0 H PHE A 121 1.539 3.481 -5.394 1.00 0.34 H new ATOM 0 HA PHE A 121 3.060 1.253 -6.573 1.00 0.42 H new ATOM 0 HB2 PHE A 121 2.925 4.186 -7.328 1.00 0.61 H new ATOM 0 HB3 PHE A 121 3.749 2.922 -8.219 1.00 0.61 H new ATOM 0 HD1 PHE A 121 0.576 4.539 -7.571 1.00 0.52 H new ATOM 0 HD2 PHE A 121 2.403 1.121 -9.337 1.00 0.98 H new ATOM 0 HE1 PHE A 121 -1.494 4.072 -8.807 1.00 0.96 H new ATOM 0 HE2 PHE A 121 0.334 0.656 -10.577 1.00 1.49 H new ATOM 0 HZ PHE A 121 -1.552 2.231 -10.449 1.00 1.45 H new ATOM 1476 N VAL A 122 5.223 1.804 -5.411 1.00 0.49 N ATOM 1477 CA VAL A 122 6.437 2.098 -4.673 1.00 0.61 C ATOM 1478 C VAL A 122 7.679 1.818 -5.521 1.00 0.73 C ATOM 1479 O VAL A 122 7.659 0.972 -6.417 1.00 0.95 O ATOM 1480 CB VAL A 122 6.478 1.425 -3.518 1.00 0.77 C ATOM 1481 CG1 VAL A 122 6.547 -0.081 -3.750 1.00 1.61 C ATOM 1482 CG2 VAL A 122 7.618 1.893 -2.626 1.00 1.52 C ATOM 0 H VAL A 122 5.169 0.857 -5.786 1.00 0.49 H new ATOM 0 HA VAL A 122 6.430 3.162 -4.434 1.00 0.61 H new ATOM 0 HB VAL A 122 5.546 1.640 -2.994 1.00 0.77 H new ATOM 0 HG11 VAL A 122 6.579 -0.596 -2.790 1.00 1.61 H new ATOM 0 HG12 VAL A 122 5.667 -0.404 -4.306 1.00 1.61 H new ATOM 0 HG13 VAL A 122 7.445 -0.321 -4.320 1.00 1.61 H new ATOM 0 HG21 VAL A 122 7.614 1.320 -1.699 1.00 1.52 H new ATOM 0 HG22 VAL A 122 8.567 1.744 -3.140 1.00 1.52 H new ATOM 0 HG23 VAL A 122 7.491 2.951 -2.399 1.00 1.52 H new ATOM 1492 N LYS A 123 8.720 2.608 -5.300 1.00 0.76 N ATOM 1493 CA LYS A 123 9.995 2.415 -5.955 1.00 0.97 C ATOM 1494 C LYS A 123 11.096 2.341 -4.909 1.00 1.04 C ATOM 1495 O LYS A 123 11.318 3.299 -4.174 1.00 1.02 O ATOM 1496 CB LYS A 123 10.287 3.565 -6.919 1.00 1.11 C ATOM 1497 CG LYS A 123 9.206 3.795 -7.962 1.00 1.66 C ATOM 1498 CD LYS A 123 9.565 4.947 -8.886 1.00 2.03 C ATOM 1499 CE LYS A 123 10.833 4.655 -9.675 1.00 2.74 C ATOM 1500 NZ LYS A 123 11.204 5.780 -10.573 1.00 3.45 N ATOM 0 H LYS A 123 8.699 3.401 -4.659 1.00 0.76 H new ATOM 0 HA LYS A 123 9.958 1.485 -6.522 1.00 0.97 H new ATOM 0 HB2 LYS A 123 10.421 4.481 -6.344 1.00 1.11 H new ATOM 0 HB3 LYS A 123 11.230 3.367 -7.428 1.00 1.11 H new ATOM 0 HG2 LYS A 123 9.064 2.887 -8.548 1.00 1.66 H new ATOM 0 HG3 LYS A 123 8.258 4.006 -7.466 1.00 1.66 H new ATOM 0 HD2 LYS A 123 8.741 5.132 -9.575 1.00 2.03 H new ATOM 0 HD3 LYS A 123 9.701 5.856 -8.300 1.00 2.03 H new ATOM 0 HE2 LYS A 123 11.652 4.458 -8.984 1.00 2.74 H new ATOM 0 HE3 LYS A 123 10.691 3.751 -10.267 1.00 2.74 H new ATOM 0 HZ1 LYS A 123 12.073 5.539 -11.091 1.00 3.45 H new ATOM 0 HZ2 LYS A 123 10.434 5.952 -11.250 1.00 3.45 H new ATOM 0 HZ3 LYS A 123 11.365 6.637 -10.007 1.00 3.45 H new