USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 0 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 20 SER OG : rot -91:sc= 1.38 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.06 K(o=2.4,f=-1) USER MOD Set 2.1: A 19 ASN : amide:sc= 0.736 X(o=1.4,f=1.1) USER MOD Set 2.2: A 55 TYR OH : rot -30:sc= 0.652 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 22 GLN : amide:sc= 0.488 K(o=0.49,f=-4.4!) USER MOD Single : A 24 LYS NZ :NH3+ 153:sc= 0.558 (180deg=0.231) USER MOD Single : A 25 SER OG : rot -112:sc= 0.887 USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -7:sc= 1.2 USER MOD Single : A 35 SER OG : rot -21:sc= 1.22 USER MOD Single : A 37 SER OG : rot 71:sc= 0.142 USER MOD Single : A 42 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.675) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot -84:sc= 0.863 USER MOD Single : A 53 THR OG1 : rot -19:sc= 0.593 USER MOD Single : A 58 TYR OH : rot -96:sc= 0.177 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -118:sc= 0.0304 (180deg=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 89 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 69 N ASN A 10 -11.264 -9.257 6.263 1.00 0.00 N ATOM 70 CA ASN A 10 -11.537 -9.502 4.811 1.00 0.00 C ATOM 71 C ASN A 10 -12.192 -8.381 3.909 1.00 0.00 C ATOM 72 O ASN A 10 -13.403 -8.371 3.664 1.00 0.00 O ATOM 73 CB ASN A 10 -12.358 -10.827 4.721 1.00 0.00 C ATOM 74 CG ASN A 10 -11.656 -12.111 5.176 1.00 0.00 C ATOM 75 OD1 ASN A 10 -10.481 -12.347 4.921 1.00 0.00 O ATOM 76 ND2 ASN A 10 -12.343 -12.989 5.856 1.00 0.00 N ATOM 0 HA ASN A 10 -10.544 -9.534 4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -13.263 -10.706 5.316 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -12.673 -10.961 3.686 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -11.900 -13.854 6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -13.322 -12.810 6.078 1.00 0.00 H new ATOM 77 N LEU A 11 -11.366 -7.501 3.319 1.00 0.00 N ATOM 78 CA LEU A 11 -11.805 -6.463 2.356 1.00 0.00 C ATOM 79 C LEU A 11 -10.924 -6.569 1.049 1.00 0.00 C ATOM 80 O LEU A 11 -9.690 -6.588 1.095 1.00 0.00 O ATOM 81 CB LEU A 11 -11.798 -5.137 3.173 1.00 0.00 C ATOM 82 CG LEU A 11 -11.993 -3.841 2.381 1.00 0.00 C ATOM 83 CD1 LEU A 11 -13.395 -3.736 1.762 1.00 0.00 C ATOM 84 CD2 LEU A 11 -11.754 -2.608 3.269 1.00 0.00 C ATOM 0 H LEU A 11 -10.362 -7.486 3.496 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.811 -6.562 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -12.584 -5.197 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.850 -5.071 3.706 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.259 -3.869 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -13.481 -2.799 1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.556 -4.572 1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -14.145 -3.762 2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.899 -1.702 2.680 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.458 -2.617 4.101 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.735 -2.630 3.656 1.00 0.00 H new ATOM 85 N ASP A 12 -11.554 -6.669 -0.136 1.00 0.00 N ATOM 86 CA ASP A 12 -10.839 -6.903 -1.427 1.00 0.00 C ATOM 87 C ASP A 12 -10.104 -5.648 -2.011 1.00 0.00 C ATOM 88 O ASP A 12 -10.475 -4.502 -1.738 1.00 0.00 O ATOM 89 CB ASP A 12 -11.880 -7.391 -2.472 1.00 0.00 C ATOM 90 CG ASP A 12 -12.690 -8.643 -2.150 1.00 0.00 C ATOM 91 OD1 ASP A 12 -12.252 -9.779 -2.286 1.00 0.00 O ATOM 92 OD2 ASP A 12 -13.943 -8.342 -1.700 1.00 0.00 O ATOM 0 H ASP A 12 -12.566 -6.592 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.062 -7.639 -1.220 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.582 -6.576 -2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.353 -7.567 -3.410 1.00 0.00 H new ATOM 93 N GLU A 13 -9.110 -5.875 -2.892 1.00 0.00 N ATOM 94 CA GLU A 13 -8.367 -4.774 -3.580 1.00 0.00 C ATOM 95 C GLU A 13 -9.295 -3.999 -4.573 1.00 0.00 C ATOM 96 O GLU A 13 -10.076 -4.583 -5.331 1.00 0.00 O ATOM 97 CB GLU A 13 -7.083 -5.255 -4.312 1.00 0.00 C ATOM 98 CG GLU A 13 -6.065 -6.081 -3.493 1.00 0.00 C ATOM 99 CD GLU A 13 -6.369 -7.576 -3.390 1.00 0.00 C ATOM 100 OE1 GLU A 13 -5.856 -8.281 -4.434 1.00 0.00 O ATOM 101 OE2 GLU A 13 -7.004 -8.087 -2.473 1.00 0.00 O ATOM 0 H GLU A 13 -8.794 -6.810 -3.152 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.043 -4.099 -2.788 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.389 -5.853 -5.171 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.568 -4.377 -4.702 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.079 -5.958 -3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.013 -5.667 -2.486 1.00 0.00 H new ATOM 102 N GLY A 14 -9.188 -2.670 -4.544 1.00 0.00 N ATOM 103 CA GLY A 14 -10.115 -1.775 -5.303 1.00 0.00 C ATOM 104 C GLY A 14 -11.327 -1.198 -4.514 1.00 0.00 C ATOM 105 O GLY A 14 -12.034 -0.337 -5.039 1.00 0.00 O ATOM 0 H GLY A 14 -8.476 -2.173 -4.009 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.536 -0.940 -5.697 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.499 -2.329 -6.160 1.00 0.00 H new ATOM 106 N GLU A 15 -11.569 -1.647 -3.270 1.00 0.00 N ATOM 107 CA GLU A 15 -12.664 -1.147 -2.402 1.00 0.00 C ATOM 108 C GLU A 15 -12.114 -0.072 -1.404 1.00 0.00 C ATOM 109 O GLU A 15 -10.998 -0.180 -0.879 1.00 0.00 O ATOM 110 CB GLU A 15 -13.283 -2.351 -1.634 1.00 0.00 C ATOM 111 CG GLU A 15 -13.989 -3.439 -2.490 1.00 0.00 C ATOM 112 CD GLU A 15 -14.782 -4.466 -1.683 1.00 0.00 C ATOM 113 OE1 GLU A 15 -16.000 -3.990 -1.307 1.00 0.00 O ATOM 114 OE2 GLU A 15 -14.382 -5.595 -1.406 1.00 0.00 O ATOM 0 H GLU A 15 -11.007 -2.375 -2.829 1.00 0.00 H new ATOM 0 HA GLU A 15 -13.435 -0.674 -3.010 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.491 -2.831 -1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -14.005 -1.961 -0.917 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -14.663 -2.949 -3.193 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.237 -3.962 -3.081 1.00 0.00 H new ATOM 115 N LEU A 16 -12.918 0.968 -1.130 1.00 0.00 N ATOM 116 CA LEU A 16 -12.526 2.085 -0.218 1.00 0.00 C ATOM 117 C LEU A 16 -12.303 1.602 1.262 1.00 0.00 C ATOM 118 O LEU A 16 -13.138 0.919 1.863 1.00 0.00 O ATOM 119 CB LEU A 16 -13.596 3.213 -0.323 1.00 0.00 C ATOM 120 CG LEU A 16 -13.368 4.272 -1.437 1.00 0.00 C ATOM 121 CD1 LEU A 16 -13.501 3.714 -2.865 1.00 0.00 C ATOM 122 CD2 LEU A 16 -14.362 5.433 -1.273 1.00 0.00 C ATOM 0 H LEU A 16 -13.853 1.070 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.560 2.481 -0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -14.569 2.749 -0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -13.645 3.729 0.636 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.339 4.610 -1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -13.328 4.513 -3.586 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.766 2.924 -3.017 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -14.503 3.309 -3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.194 6.170 -2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -15.381 5.052 -1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -14.217 5.901 -0.299 1.00 0.00 H new ATOM 123 N CYS A 17 -11.138 1.958 1.812 1.00 0.00 N ATOM 124 CA CYS A 17 -10.668 1.506 3.140 1.00 0.00 C ATOM 125 C CYS A 17 -10.204 2.671 4.067 1.00 0.00 C ATOM 126 O CYS A 17 -9.810 3.763 3.650 1.00 0.00 O ATOM 127 CB CYS A 17 -9.471 0.553 2.833 1.00 0.00 C ATOM 128 SG CYS A 17 -8.316 0.437 4.210 1.00 0.00 S ATOM 0 H CYS A 17 -10.478 2.579 1.344 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.481 1.025 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.852 -0.441 2.597 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.943 0.910 1.949 1.00 0.00 H new ATOM 129 N LEU A 18 -10.223 2.377 5.369 1.00 0.00 N ATOM 130 CA LEU A 18 -9.639 3.261 6.409 1.00 0.00 C ATOM 131 C LEU A 18 -8.259 2.641 6.840 1.00 0.00 C ATOM 132 O LEU A 18 -7.222 3.284 6.685 1.00 0.00 O ATOM 133 CB LEU A 18 -10.640 3.451 7.587 1.00 0.00 C ATOM 134 CG LEU A 18 -11.951 4.226 7.293 1.00 0.00 C ATOM 135 CD1 LEU A 18 -12.867 4.190 8.528 1.00 0.00 C ATOM 136 CD2 LEU A 18 -11.696 5.691 6.900 1.00 0.00 C ATOM 0 H LEU A 18 -10.640 1.524 5.743 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.455 4.265 6.027 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.910 2.464 7.962 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -10.118 3.967 8.393 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.428 3.733 6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -13.786 4.736 8.315 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -13.108 3.155 8.772 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.357 4.653 9.373 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.647 6.186 6.705 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.181 6.202 7.714 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -11.079 5.725 6.002 1.00 0.00 H new ATOM 137 N ASN A 19 -8.259 1.443 7.453 1.00 0.00 N ATOM 138 CA ASN A 19 -7.033 0.744 7.932 1.00 0.00 C ATOM 139 C ASN A 19 -6.471 -0.380 6.984 1.00 0.00 C ATOM 140 O ASN A 19 -7.225 -1.125 6.356 1.00 0.00 O ATOM 141 CB ASN A 19 -7.310 0.099 9.336 1.00 0.00 C ATOM 142 CG ASN A 19 -8.265 0.747 10.349 1.00 0.00 C ATOM 143 OD1 ASN A 19 -9.345 0.242 10.625 1.00 0.00 O ATOM 144 ND2 ASN A 19 -7.922 1.858 10.939 1.00 0.00 N ATOM 0 H ASN A 19 -9.115 0.920 7.636 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.271 1.523 7.967 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.682 -0.909 9.152 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.345 -0.003 9.832 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.550 2.290 11.617 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.026 2.295 10.723 1.00 0.00 H new ATOM 145 N SER A 20 -5.145 -0.602 6.967 1.00 0.00 N ATOM 146 CA SER A 20 -4.504 -1.794 6.290 1.00 0.00 C ATOM 147 C SER A 20 -4.833 -3.155 7.009 1.00 0.00 C ATOM 148 O SER A 20 -4.862 -4.216 6.387 1.00 0.00 O ATOM 149 CB SER A 20 -2.997 -1.552 6.154 1.00 0.00 C ATOM 150 OG SER A 20 -2.469 -2.328 5.089 1.00 0.00 O ATOM 0 H SER A 20 -4.473 0.022 7.413 1.00 0.00 H new ATOM 0 HA SER A 20 -4.933 -1.893 5.293 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.806 -0.494 5.972 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.494 -1.811 7.086 1.00 0.00 H new ATOM 0 HG SER A 20 -2.172 -3.196 5.433 1.00 0.00 H new ATOM 151 N ALA A 21 -5.189 -3.064 8.300 1.00 0.00 N ATOM 152 CA ALA A 21 -5.717 -4.159 9.134 1.00 0.00 C ATOM 153 C ALA A 21 -7.191 -4.623 8.804 1.00 0.00 C ATOM 154 O ALA A 21 -7.726 -5.484 9.495 1.00 0.00 O ATOM 155 CB ALA A 21 -5.654 -3.468 10.517 1.00 0.00 C ATOM 0 H ALA A 21 -5.114 -2.187 8.815 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.162 -5.089 9.010 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.019 -4.153 11.283 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.623 -3.191 10.739 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.276 -2.573 10.505 1.00 0.00 H new ATOM 156 N GLN A 22 -7.820 -4.048 7.763 1.00 0.00 N ATOM 157 CA GLN A 22 -9.148 -4.437 7.220 1.00 0.00 C ATOM 158 C GLN A 22 -9.052 -5.340 5.933 1.00 0.00 C ATOM 159 O GLN A 22 -9.888 -6.225 5.749 1.00 0.00 O ATOM 160 CB GLN A 22 -9.911 -3.125 6.877 1.00 0.00 C ATOM 161 CG GLN A 22 -10.393 -2.261 8.071 1.00 0.00 C ATOM 162 CD GLN A 22 -11.017 -0.916 7.677 1.00 0.00 C ATOM 163 OE1 GLN A 22 -10.703 -0.288 6.669 1.00 0.00 O ATOM 164 NE2 GLN A 22 -11.898 -0.393 8.483 1.00 0.00 N ATOM 0 H GLN A 22 -7.406 -3.268 7.252 1.00 0.00 H new ATOM 0 HA GLN A 22 -9.667 -5.032 7.972 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.264 -2.509 6.252 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.781 -3.386 6.274 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.124 -2.832 8.643 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.547 -2.074 8.732 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.177 -0.893 9.327 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.308 0.516 8.269 1.00 0.00 H new ATOM 165 N CYS A 23 -8.086 -5.103 5.019 1.00 0.00 N ATOM 166 CA CYS A 23 -7.986 -5.815 3.728 1.00 0.00 C ATOM 167 C CYS A 23 -7.419 -7.280 3.777 1.00 0.00 C ATOM 168 O CYS A 23 -6.666 -7.671 4.673 1.00 0.00 O ATOM 169 CB CYS A 23 -7.078 -4.948 2.828 1.00 0.00 C ATOM 170 SG CYS A 23 -7.430 -3.174 2.813 1.00 0.00 S ATOM 0 H CYS A 23 -7.351 -4.409 5.157 1.00 0.00 H new ATOM 0 HA CYS A 23 -9.003 -5.943 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.045 -5.090 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.152 -5.321 1.806 1.00 0.00 H new ATOM 171 N LYS A 24 -7.760 -8.067 2.742 1.00 0.00 N ATOM 172 CA LYS A 24 -7.203 -9.440 2.504 1.00 0.00 C ATOM 173 C LYS A 24 -5.687 -9.317 2.119 1.00 0.00 C ATOM 174 O LYS A 24 -4.807 -9.836 2.810 1.00 0.00 O ATOM 175 CB LYS A 24 -8.084 -10.123 1.417 1.00 0.00 C ATOM 176 CG LYS A 24 -9.540 -10.429 1.833 1.00 0.00 C ATOM 177 CD LYS A 24 -10.512 -10.747 0.688 1.00 0.00 C ATOM 178 CE LYS A 24 -10.249 -12.098 0.006 1.00 0.00 C ATOM 179 NZ LYS A 24 -11.293 -12.350 -1.004 1.00 0.00 N ATOM 0 H LYS A 24 -8.434 -7.780 2.033 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.236 -10.069 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.104 -9.482 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.606 -11.057 1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.531 -11.274 2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.927 -9.573 2.385 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.530 -10.739 1.076 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.450 -9.956 -0.059 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.266 -12.095 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.245 -12.897 0.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.913 -12.968 -1.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.108 -12.813 -0.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.596 -11.448 -1.423 1.00 0.00 H new ATOM 180 N SER A 25 -5.393 -8.597 1.018 1.00 0.00 N ATOM 181 CA SER A 25 -4.012 -8.190 0.662 1.00 0.00 C ATOM 182 C SER A 25 -3.779 -6.922 1.549 1.00 0.00 C ATOM 183 O SER A 25 -4.328 -5.853 1.262 1.00 0.00 O ATOM 184 CB SER A 25 -3.936 -7.908 -0.854 1.00 0.00 C ATOM 185 OG SER A 25 -2.705 -7.285 -1.225 1.00 0.00 O ATOM 0 H SER A 25 -6.098 -8.281 0.352 1.00 0.00 H new ATOM 0 HA SER A 25 -3.245 -8.942 0.845 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.048 -8.844 -1.402 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.768 -7.267 -1.145 1.00 0.00 H new ATOM 0 HG SER A 25 -2.879 -6.368 -1.523 1.00 0.00 H new ATOM 186 N ASN A 26 -2.998 -7.067 2.633 1.00 0.00 N ATOM 187 CA ASN A 26 -2.813 -5.992 3.656 1.00 0.00 C ATOM 188 C ASN A 26 -1.962 -4.782 3.130 1.00 0.00 C ATOM 189 O ASN A 26 -0.763 -4.615 3.367 1.00 0.00 O ATOM 190 CB ASN A 26 -2.205 -6.694 4.906 1.00 0.00 C ATOM 191 CG ASN A 26 -2.234 -5.867 6.198 1.00 0.00 C ATOM 192 OD1 ASN A 26 -1.855 -4.702 6.257 1.00 0.00 O ATOM 193 ND2 ASN A 26 -2.701 -6.420 7.286 1.00 0.00 N ATOM 0 H ASN A 26 -2.476 -7.920 2.835 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.764 -5.523 3.910 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.744 -7.626 5.078 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.171 -6.960 4.687 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.743 -5.884 8.153 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.024 -7.387 7.268 1.00 0.00 H new ATOM 194 N CYS A 27 -2.694 -3.924 2.418 1.00 0.00 N ATOM 195 CA CYS A 27 -2.167 -2.695 1.796 1.00 0.00 C ATOM 196 C CYS A 27 -3.320 -1.665 1.590 1.00 0.00 C ATOM 197 O CYS A 27 -3.883 -1.539 0.500 1.00 0.00 O ATOM 198 CB CYS A 27 -1.467 -3.018 0.452 1.00 0.00 C ATOM 199 SG CYS A 27 -0.596 -1.523 -0.091 1.00 0.00 S ATOM 0 H CYS A 27 -3.691 -4.061 2.251 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.424 -2.256 2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.767 -3.845 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.198 -3.327 -0.295 1.00 0.00 H new ATOM 200 N CYS A 28 -3.693 -0.911 2.635 1.00 0.00 N ATOM 201 CA CYS A 28 -4.660 0.216 2.491 1.00 0.00 C ATOM 202 C CYS A 28 -3.824 1.382 1.901 1.00 0.00 C ATOM 203 O CYS A 28 -2.853 1.843 2.505 1.00 0.00 O ATOM 204 CB CYS A 28 -5.268 0.499 3.861 1.00 0.00 C ATOM 205 SG CYS A 28 -6.699 1.581 3.859 1.00 0.00 S ATOM 0 H CYS A 28 -3.350 -1.050 3.586 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.506 0.021 1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.552 -0.450 4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.500 0.941 4.496 1.00 0.00 H new ATOM 206 N GLN A 29 -4.138 1.779 0.675 1.00 0.00 N ATOM 207 CA GLN A 29 -3.326 2.743 -0.087 1.00 0.00 C ATOM 208 C GLN A 29 -3.592 4.230 0.259 1.00 0.00 C ATOM 209 O GLN A 29 -4.619 4.790 -0.123 1.00 0.00 O ATOM 210 CB GLN A 29 -3.650 2.402 -1.581 1.00 0.00 C ATOM 211 CG GLN A 29 -2.919 3.165 -2.716 1.00 0.00 C ATOM 212 CD GLN A 29 -1.462 2.818 -2.983 1.00 0.00 C ATOM 213 OE1 GLN A 29 -0.650 2.917 -1.979 1.00 0.00 O flip ATOM 214 NE2 GLN A 29 -1.027 2.540 -4.092 1.00 0.00 N flip ATOM 0 H GLN A 29 -4.961 1.447 0.173 1.00 0.00 H new ATOM 0 HA GLN A 29 -2.268 2.644 0.156 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.454 1.339 -1.723 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.720 2.550 -1.725 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.476 3.005 -3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.973 4.230 -2.492 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -1.664 2.461 -4.885 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.027 2.387 -4.224 1.00 0.00 H new ATOM 215 N HIS A 30 -2.619 4.864 0.925 1.00 0.00 N ATOM 216 CA HIS A 30 -2.702 6.290 1.323 1.00 0.00 C ATOM 217 C HIS A 30 -2.425 7.232 0.106 1.00 0.00 C ATOM 218 O HIS A 30 -1.298 7.362 -0.384 1.00 0.00 O ATOM 219 CB HIS A 30 -1.679 6.517 2.464 1.00 0.00 C ATOM 220 CG HIS A 30 -1.936 7.726 3.357 1.00 0.00 C ATOM 221 ND1 HIS A 30 -1.846 9.042 2.934 1.00 0.00 N ATOM 222 CD2 HIS A 30 -2.255 7.665 4.724 1.00 0.00 C ATOM 223 CE1 HIS A 30 -2.133 9.670 4.116 1.00 0.00 C ATOM 224 NE2 HIS A 30 -2.382 8.937 5.242 1.00 0.00 N ATOM 0 H HIS A 30 -1.750 4.411 1.207 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.707 6.529 1.672 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.658 5.625 3.090 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.688 6.620 2.022 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.382 6.753 5.288 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.163 10.749 4.159 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.599 9.242 6.191 1.00 0.00 H new ATOM 225 N ASP A 31 -3.494 7.876 -0.354 1.00 0.00 N ATOM 226 CA ASP A 31 -3.468 8.885 -1.455 1.00 0.00 C ATOM 227 C ASP A 31 -2.684 10.246 -1.236 1.00 0.00 C ATOM 228 O ASP A 31 -3.125 11.315 -1.668 1.00 0.00 O ATOM 229 CB ASP A 31 -4.968 9.095 -1.835 1.00 0.00 C ATOM 230 CG ASP A 31 -5.855 9.905 -0.875 1.00 0.00 C ATOM 231 OD1 ASP A 31 -5.548 10.191 0.278 1.00 0.00 O ATOM 232 OD2 ASP A 31 -7.031 10.265 -1.460 1.00 0.00 O ATOM 0 H ASP A 31 -4.429 7.722 0.023 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.853 8.481 -2.259 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.999 9.583 -2.809 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.421 8.111 -1.957 1.00 0.00 H new ATOM 233 N THR A 32 -1.484 10.187 -0.641 1.00 0.00 N ATOM 234 CA THR A 32 -0.533 11.331 -0.458 1.00 0.00 C ATOM 235 C THR A 32 -1.056 12.436 0.528 1.00 0.00 C ATOM 236 O THR A 32 -1.625 13.451 0.121 1.00 0.00 O ATOM 237 CB THR A 32 0.013 11.893 -1.819 1.00 0.00 C ATOM 238 OG1 THR A 32 -0.995 12.583 -2.549 1.00 0.00 O ATOM 239 CG2 THR A 32 0.570 10.813 -2.766 1.00 0.00 C ATOM 0 H THR A 32 -1.121 9.316 -0.254 1.00 0.00 H new ATOM 0 HA THR A 32 0.337 10.913 0.048 1.00 0.00 H new ATOM 0 HB THR A 32 0.820 12.560 -1.516 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.860 12.467 -2.103 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.927 11.282 -3.683 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.395 10.293 -2.279 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.217 10.099 -3.007 1.00 0.00 H new ATOM 240 N ILE A 33 -0.845 12.225 1.847 1.00 0.00 N ATOM 241 CA ILE A 33 -1.210 13.185 2.953 1.00 0.00 C ATOM 242 C ILE A 33 -2.766 13.275 3.227 1.00 0.00 C ATOM 243 O ILE A 33 -3.161 13.174 4.391 1.00 0.00 O ATOM 244 CB ILE A 33 -0.513 14.602 2.855 1.00 0.00 C ATOM 245 CG1 ILE A 33 1.050 14.592 2.792 1.00 0.00 C ATOM 246 CG2 ILE A 33 -0.855 15.491 4.084 1.00 0.00 C ATOM 247 CD1 ILE A 33 1.669 14.308 1.416 1.00 0.00 C ATOM 0 H ILE A 33 -0.409 11.371 2.196 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.778 12.731 3.845 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.906 14.985 1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.413 15.559 3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 33 1.417 13.843 3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.360 16.457 3.984 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.933 15.640 4.136 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.512 15.000 4.995 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.756 14.327 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 33 1.347 13.326 1.068 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.344 15.069 0.707 1.00 0.00 H new ATOM 248 N LEU A 34 -3.636 13.444 2.215 1.00 0.00 N ATOM 249 CA LEU A 34 -5.129 13.530 2.372 1.00 0.00 C ATOM 250 C LEU A 34 -5.862 12.396 3.184 1.00 0.00 C ATOM 251 O LEU A 34 -6.924 12.648 3.760 1.00 0.00 O ATOM 252 CB LEU A 34 -5.735 13.610 0.937 1.00 0.00 C ATOM 253 CG LEU A 34 -5.374 14.834 0.056 1.00 0.00 C ATOM 254 CD1 LEU A 34 -5.855 14.606 -1.386 1.00 0.00 C ATOM 255 CD2 LEU A 34 -5.981 16.142 0.591 1.00 0.00 C ATOM 0 H LEU A 34 -3.334 13.528 1.244 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.298 14.412 2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.434 12.712 0.398 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.820 13.576 1.032 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.289 14.935 0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.597 15.471 -1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.374 13.717 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.936 14.468 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.698 16.968 -0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.067 16.055 0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.608 16.331 1.598 1.00 0.00 H new ATOM 256 N SER A 35 -5.310 11.170 3.226 1.00 0.00 N ATOM 257 CA SER A 35 -5.802 10.001 4.031 1.00 0.00 C ATOM 258 C SER A 35 -7.055 9.205 3.527 1.00 0.00 C ATOM 259 O SER A 35 -7.372 8.173 4.130 1.00 0.00 O ATOM 260 CB SER A 35 -5.900 10.350 5.545 1.00 0.00 C ATOM 261 OG SER A 35 -7.057 11.128 5.853 1.00 0.00 O ATOM 0 H SER A 35 -4.476 10.941 2.685 1.00 0.00 H new ATOM 0 HA SER A 35 -5.012 9.270 3.861 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.921 9.428 6.126 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.007 10.897 5.847 1.00 0.00 H new ATOM 0 HG SER A 35 -7.383 11.566 5.039 1.00 0.00 H new ATOM 262 N LEU A 36 -7.721 9.586 2.418 1.00 0.00 N ATOM 263 CA LEU A 36 -8.831 8.788 1.812 1.00 0.00 C ATOM 264 C LEU A 36 -8.168 7.553 1.110 1.00 0.00 C ATOM 265 O LEU A 36 -7.701 7.598 -0.033 1.00 0.00 O ATOM 266 CB LEU A 36 -9.669 9.690 0.862 1.00 0.00 C ATOM 267 CG LEU A 36 -10.778 10.537 1.541 1.00 0.00 C ATOM 268 CD1 LEU A 36 -10.229 11.728 2.348 1.00 0.00 C ATOM 269 CD2 LEU A 36 -11.761 11.076 0.489 1.00 0.00 C ATOM 0 H LEU A 36 -7.514 10.448 1.913 1.00 0.00 H new ATOM 0 HA LEU A 36 -9.541 8.419 2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.991 10.365 0.340 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.133 9.057 0.106 1.00 0.00 H new ATOM 0 HG LEU A 36 -11.280 9.864 2.236 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.057 12.277 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.569 11.361 3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.671 12.390 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -12.533 11.668 0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.224 11.701 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -12.224 10.241 -0.037 1.00 0.00 H new ATOM 270 N SER A 37 -8.129 6.442 1.854 1.00 0.00 N ATOM 271 CA SER A 37 -7.368 5.234 1.463 1.00 0.00 C ATOM 272 C SER A 37 -8.233 4.141 0.747 1.00 0.00 C ATOM 273 O SER A 37 -9.466 4.111 0.815 1.00 0.00 O ATOM 274 CB SER A 37 -6.674 4.758 2.771 1.00 0.00 C ATOM 275 OG SER A 37 -5.883 5.801 3.355 1.00 0.00 O ATOM 0 H SER A 37 -8.620 6.348 2.743 1.00 0.00 H new ATOM 0 HA SER A 37 -6.631 5.457 0.692 1.00 0.00 H new ATOM 0 HB2 SER A 37 -7.428 4.429 3.485 1.00 0.00 H new ATOM 0 HB3 SER A 37 -6.041 3.897 2.556 1.00 0.00 H new ATOM 0 HG SER A 37 -6.473 6.489 3.728 1.00 0.00 H new ATOM 276 N ARG A 38 -7.569 3.258 -0.009 1.00 0.00 N ATOM 277 CA ARG A 38 -8.251 2.167 -0.785 1.00 0.00 C ATOM 278 C ARG A 38 -7.414 0.846 -0.745 1.00 0.00 C ATOM 279 O ARG A 38 -6.197 0.908 -0.908 1.00 0.00 O ATOM 280 CB ARG A 38 -8.434 2.686 -2.238 1.00 0.00 C ATOM 281 CG ARG A 38 -9.356 1.827 -3.144 1.00 0.00 C ATOM 282 CD ARG A 38 -8.994 1.895 -4.638 1.00 0.00 C ATOM 283 NE ARG A 38 -7.788 1.061 -4.887 1.00 0.00 N ATOM 284 CZ ARG A 38 -7.120 0.997 -6.028 1.00 0.00 C ATOM 285 NH1 ARG A 38 -7.427 1.678 -7.101 1.00 0.00 N ATOM 286 NH2 ARG A 38 -6.096 0.204 -6.077 1.00 0.00 N ATOM 0 H ARG A 38 -6.554 3.262 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.220 1.927 -0.348 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.837 3.698 -2.196 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -7.453 2.753 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.309 0.789 -2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.387 2.156 -3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.828 1.540 -5.243 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.804 2.927 -4.932 1.00 0.00 H new ATOM 0 HE ARG A 38 -7.447 0.490 -4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.228 2.309 -7.092 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.865 1.578 -7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.833 -0.341 -5.256 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.553 0.124 -6.937 1.00 0.00 H new ATOM 287 N CYS A 39 -7.979 -0.367 -0.581 1.00 0.00 N ATOM 288 CA CYS A 39 -7.146 -1.608 -0.619 1.00 0.00 C ATOM 289 C CYS A 39 -6.449 -1.859 -2.004 1.00 0.00 C ATOM 290 O CYS A 39 -6.981 -1.604 -3.088 1.00 0.00 O ATOM 291 CB CYS A 39 -7.979 -2.834 -0.244 1.00 0.00 C ATOM 292 SG CYS A 39 -8.760 -2.759 1.381 1.00 0.00 S ATOM 0 H CYS A 39 -8.975 -0.523 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.356 -1.450 0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.755 -2.971 -0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.338 -3.715 -0.282 1.00 0.00 H new ATOM 293 N ALA A 40 -5.230 -2.383 -1.915 1.00 0.00 N ATOM 294 CA ALA A 40 -4.324 -2.569 -3.068 1.00 0.00 C ATOM 295 C ALA A 40 -3.474 -3.882 -3.049 1.00 0.00 C ATOM 296 O ALA A 40 -3.449 -4.666 -2.092 1.00 0.00 O ATOM 297 CB ALA A 40 -3.462 -1.295 -3.010 1.00 0.00 C ATOM 0 H ALA A 40 -4.828 -2.698 -1.032 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.875 -2.697 -4.000 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.738 -1.308 -3.824 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -4.102 -0.418 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.935 -1.255 -2.056 1.00 0.00 H new ATOM 298 N LEU A 41 -2.791 -4.117 -4.176 1.00 0.00 N ATOM 299 CA LEU A 41 -1.932 -5.317 -4.393 1.00 0.00 C ATOM 300 C LEU A 41 -0.413 -4.926 -4.370 1.00 0.00 C ATOM 301 O LEU A 41 -0.013 -3.813 -4.729 1.00 0.00 O ATOM 302 CB LEU A 41 -2.428 -5.955 -5.732 1.00 0.00 C ATOM 303 CG LEU A 41 -2.038 -7.410 -6.120 1.00 0.00 C ATOM 304 CD1 LEU A 41 -0.654 -7.534 -6.773 1.00 0.00 C ATOM 305 CD2 LEU A 41 -2.189 -8.430 -4.978 1.00 0.00 C ATOM 0 H LEU A 41 -2.810 -3.484 -4.976 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.018 -6.056 -3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.517 -5.908 -5.724 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.087 -5.307 -6.540 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.778 -7.667 -6.878 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.457 -8.579 -7.013 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.628 -6.940 -7.687 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.108 -7.171 -6.083 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.897 -9.419 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.550 -8.140 -4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.227 -8.455 -4.648 1.00 0.00 H new ATOM 306 N LYS A 42 0.433 -5.862 -3.922 1.00 0.00 N ATOM 307 CA LYS A 42 1.920 -5.712 -3.885 1.00 0.00 C ATOM 308 C LYS A 42 2.617 -5.305 -5.240 1.00 0.00 C ATOM 309 O LYS A 42 2.241 -5.768 -6.319 1.00 0.00 O ATOM 310 CB LYS A 42 2.437 -7.079 -3.359 1.00 0.00 C ATOM 311 CG LYS A 42 2.299 -7.292 -1.831 1.00 0.00 C ATOM 312 CD LYS A 42 2.718 -8.687 -1.311 1.00 0.00 C ATOM 313 CE LYS A 42 1.671 -9.809 -1.446 1.00 0.00 C ATOM 314 NZ LYS A 42 1.633 -10.382 -2.805 1.00 0.00 N ATOM 0 H LYS A 42 0.114 -6.763 -3.567 1.00 0.00 H new ATOM 0 HA LYS A 42 2.177 -4.867 -3.247 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.897 -7.875 -3.871 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.488 -7.181 -3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.899 -6.538 -1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.261 -7.116 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.619 -8.994 -1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.985 -8.594 -0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.894 -10.598 -0.728 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.686 -9.416 -1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.266 -11.354 -2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.013 -9.804 -3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.593 -10.392 -3.204 1.00 0.00 H new ATOM 315 N ALA A 43 3.663 -4.458 -5.170 1.00 0.00 N ATOM 316 CA ALA A 43 4.338 -3.906 -6.376 1.00 0.00 C ATOM 317 C ALA A 43 5.303 -4.900 -7.123 1.00 0.00 C ATOM 318 O ALA A 43 5.635 -5.992 -6.656 1.00 0.00 O ATOM 319 CB ALA A 43 5.062 -2.634 -5.856 1.00 0.00 C ATOM 0 H ALA A 43 4.065 -4.136 -4.290 1.00 0.00 H new ATOM 0 HA ALA A 43 3.609 -3.692 -7.157 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.592 -2.155 -6.679 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.329 -1.941 -5.444 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.774 -2.913 -5.079 1.00 0.00 H new ATOM 320 N ARG A 44 5.733 -4.506 -8.325 1.00 0.00 N ATOM 321 CA ARG A 44 6.617 -5.331 -9.202 1.00 0.00 C ATOM 322 C ARG A 44 8.001 -4.657 -9.443 1.00 0.00 C ATOM 323 O ARG A 44 8.192 -3.460 -9.227 1.00 0.00 O ATOM 324 CB ARG A 44 5.846 -5.609 -10.529 1.00 0.00 C ATOM 325 CG ARG A 44 5.033 -6.916 -10.453 1.00 0.00 C ATOM 326 CD ARG A 44 4.159 -7.187 -11.688 1.00 0.00 C ATOM 327 NE ARG A 44 3.392 -8.453 -11.518 1.00 0.00 N ATOM 328 CZ ARG A 44 3.826 -9.670 -11.832 1.00 0.00 C ATOM 329 NH1 ARG A 44 5.015 -9.927 -12.309 1.00 0.00 N ATOM 330 NH2 ARG A 44 3.026 -10.668 -11.630 1.00 0.00 N ATOM 0 H ARG A 44 5.485 -3.605 -8.733 1.00 0.00 H new ATOM 0 HA ARG A 44 6.849 -6.276 -8.712 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.176 -4.776 -10.742 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.554 -5.668 -11.356 1.00 0.00 H new ATOM 0 HG2 ARG A 44 5.720 -7.751 -10.318 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.395 -6.883 -9.570 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.471 -6.356 -11.843 1.00 0.00 H new ATOM 0 HD3 ARG A 44 4.786 -7.252 -12.577 1.00 0.00 H new ATOM 0 HE ARG A 44 2.453 -8.380 -11.127 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.678 -9.167 -12.463 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.280 -10.887 -12.528 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.097 -10.506 -11.242 1.00 0.00 H new ATOM 0 HH22 ARG A 44 3.325 -11.616 -11.859 1.00 0.00 H new ATOM 331 N GLU A 45 8.978 -5.454 -9.906 1.00 0.00 N ATOM 332 CA GLU A 45 10.389 -5.010 -10.102 1.00 0.00 C ATOM 333 C GLU A 45 10.532 -3.750 -11.024 1.00 0.00 C ATOM 334 O GLU A 45 10.033 -3.711 -12.151 1.00 0.00 O ATOM 335 CB GLU A 45 11.226 -6.206 -10.638 1.00 0.00 C ATOM 336 CG GLU A 45 12.745 -6.041 -10.354 1.00 0.00 C ATOM 337 CD GLU A 45 13.653 -7.199 -10.762 1.00 0.00 C ATOM 338 OE1 GLU A 45 13.300 -8.372 -10.839 1.00 0.00 O ATOM 339 OE2 GLU A 45 14.929 -6.786 -10.980 1.00 0.00 O ATOM 0 H GLU A 45 8.822 -6.430 -10.159 1.00 0.00 H new ATOM 0 HA GLU A 45 10.772 -4.692 -9.132 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.871 -7.129 -10.179 1.00 0.00 H new ATOM 0 HB3 GLU A 45 11.069 -6.304 -11.712 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.090 -5.142 -10.865 1.00 0.00 H new ATOM 0 HG3 GLU A 45 12.874 -5.869 -9.285 1.00 0.00 H new ATOM 340 N ASN A 46 11.231 -2.738 -10.495 1.00 0.00 N ATOM 341 CA ASN A 46 11.387 -1.375 -11.111 1.00 0.00 C ATOM 342 C ASN A 46 10.130 -0.428 -10.935 1.00 0.00 C ATOM 343 O ASN A 46 10.019 0.587 -11.626 1.00 0.00 O ATOM 344 CB ASN A 46 11.945 -1.412 -12.569 1.00 0.00 C ATOM 345 CG ASN A 46 13.333 -2.040 -12.703 1.00 0.00 C ATOM 346 OD1 ASN A 46 14.347 -1.467 -12.324 1.00 0.00 O ATOM 347 ND2 ASN A 46 13.428 -3.236 -13.221 1.00 0.00 N ATOM 0 H ASN A 46 11.723 -2.826 -9.606 1.00 0.00 H new ATOM 0 HA ASN A 46 12.165 -0.897 -10.516 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.248 -1.966 -13.197 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.982 -0.394 -12.956 1.00 0.00 H new ATOM 0 HD21 ASN A 46 14.340 -3.684 -13.307 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.590 -3.722 -13.540 1.00 0.00 H new ATOM 348 N SER A 47 9.242 -0.687 -9.950 1.00 0.00 N ATOM 349 CA SER A 47 8.095 0.196 -9.601 1.00 0.00 C ATOM 350 C SER A 47 8.209 0.694 -8.122 1.00 0.00 C ATOM 351 O SER A 47 8.808 0.045 -7.257 1.00 0.00 O ATOM 352 CB SER A 47 6.785 -0.594 -9.839 1.00 0.00 C ATOM 353 OG SER A 47 5.631 0.219 -9.609 1.00 0.00 O ATOM 0 H SER A 47 9.297 -1.522 -9.366 1.00 0.00 H new ATOM 0 HA SER A 47 8.098 1.085 -10.232 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.767 -0.971 -10.862 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.757 -1.461 -9.179 1.00 0.00 H new ATOM 0 HG SER A 47 4.821 -0.309 -9.770 1.00 0.00 H new ATOM 354 N GLU A 48 7.589 1.847 -7.821 1.00 0.00 N ATOM 355 CA GLU A 48 7.657 2.495 -6.490 1.00 0.00 C ATOM 356 C GLU A 48 7.062 1.640 -5.321 1.00 0.00 C ATOM 357 O GLU A 48 5.946 1.114 -5.368 1.00 0.00 O ATOM 358 CB GLU A 48 6.954 3.878 -6.570 1.00 0.00 C ATOM 359 CG GLU A 48 7.796 4.995 -7.238 1.00 0.00 C ATOM 360 CD GLU A 48 7.107 6.355 -7.254 1.00 0.00 C ATOM 361 OE1 GLU A 48 7.180 6.991 -6.053 1.00 0.00 O ATOM 362 OE2 GLU A 48 6.548 6.825 -8.238 1.00 0.00 O ATOM 0 H GLU A 48 7.022 2.363 -8.494 1.00 0.00 H new ATOM 0 HA GLU A 48 8.713 2.607 -6.246 1.00 0.00 H new ATOM 0 HB2 GLU A 48 6.021 3.765 -7.123 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.690 4.195 -5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.746 5.085 -6.712 1.00 0.00 H new ATOM 0 HG3 GLU A 48 8.025 4.702 -8.262 1.00 0.00 H new ATOM 363 N CYS A 49 7.881 1.543 -4.279 1.00 0.00 N ATOM 364 CA CYS A 49 7.587 0.787 -3.041 1.00 0.00 C ATOM 365 C CYS A 49 7.917 1.600 -1.741 1.00 0.00 C ATOM 366 O CYS A 49 8.856 2.398 -1.648 1.00 0.00 O ATOM 367 CB CYS A 49 8.425 -0.504 -3.082 1.00 0.00 C ATOM 368 SG CYS A 49 7.859 -1.592 -1.763 1.00 0.00 S ATOM 0 H CYS A 49 8.795 1.996 -4.260 1.00 0.00 H new ATOM 0 HA CYS A 49 6.519 0.573 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.319 -0.994 -4.050 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.483 -0.274 -2.956 1.00 0.00 H new ATOM 369 N SER A 50 7.085 1.366 -0.730 1.00 0.00 N ATOM 370 CA SER A 50 7.270 1.871 0.660 1.00 0.00 C ATOM 371 C SER A 50 7.337 0.597 1.553 1.00 0.00 C ATOM 372 O SER A 50 6.583 -0.365 1.337 1.00 0.00 O ATOM 373 CB SER A 50 6.113 2.795 1.104 1.00 0.00 C ATOM 374 OG SER A 50 6.025 3.959 0.290 1.00 0.00 O ATOM 0 H SER A 50 6.238 0.808 -0.840 1.00 0.00 H new ATOM 0 HA SER A 50 8.172 2.479 0.738 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.172 2.247 1.058 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.260 3.088 2.143 1.00 0.00 H new ATOM 0 HG SER A 50 6.649 4.638 0.622 1.00 0.00 H new ATOM 375 N ALA A 51 8.254 0.539 2.536 1.00 0.00 N ATOM 376 CA ALA A 51 8.431 -0.693 3.324 1.00 0.00 C ATOM 377 C ALA A 51 7.399 -0.844 4.477 1.00 0.00 C ATOM 378 O ALA A 51 6.209 -0.640 4.214 1.00 0.00 O ATOM 379 CB ALA A 51 9.906 -0.746 3.713 1.00 0.00 C ATOM 0 H ALA A 51 8.869 1.309 2.799 1.00 0.00 H new ATOM 0 HA ALA A 51 8.200 -1.584 2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.095 -1.644 4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.519 -0.767 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.158 0.135 4.303 1.00 0.00 H new ATOM 380 N PHE A 52 7.795 -1.176 5.730 1.00 0.00 N ATOM 381 CA PHE A 52 6.791 -1.554 6.765 1.00 0.00 C ATOM 382 C PHE A 52 6.759 -1.006 8.230 1.00 0.00 C ATOM 383 O PHE A 52 7.720 -0.613 8.890 1.00 0.00 O ATOM 384 CB PHE A 52 6.793 -3.137 6.759 1.00 0.00 C ATOM 385 CG PHE A 52 5.465 -3.626 6.178 1.00 0.00 C ATOM 386 CD1 PHE A 52 5.257 -3.425 4.811 1.00 0.00 C ATOM 387 CD2 PHE A 52 4.365 -3.760 7.027 1.00 0.00 C ATOM 388 CE1 PHE A 52 3.976 -3.234 4.325 1.00 0.00 C ATOM 389 CE2 PHE A 52 3.080 -3.689 6.510 1.00 0.00 C ATOM 390 CZ PHE A 52 2.879 -3.440 5.152 1.00 0.00 C ATOM 0 H PHE A 52 8.765 -1.192 6.045 1.00 0.00 H new ATOM 0 HA PHE A 52 5.901 -1.015 6.441 1.00 0.00 H new ATOM 0 HB2 PHE A 52 7.626 -3.512 6.165 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.926 -3.519 7.771 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.098 -3.419 4.133 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.514 -3.919 8.085 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.829 -2.924 3.301 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.230 -3.827 7.162 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.878 -3.408 4.747 1.00 0.00 H new ATOM 391 N THR A 53 5.506 -1.122 8.691 1.00 0.00 N ATOM 392 CA THR A 53 4.938 -0.721 9.986 1.00 0.00 C ATOM 393 C THR A 53 4.956 0.807 10.271 1.00 0.00 C ATOM 394 O THR A 53 5.938 1.544 10.218 1.00 0.00 O ATOM 395 CB THR A 53 5.348 -1.490 11.250 1.00 0.00 C ATOM 396 OG1 THR A 53 6.736 -1.341 11.528 1.00 0.00 O ATOM 397 CG2 THR A 53 5.024 -2.988 11.176 1.00 0.00 C ATOM 0 H THR A 53 4.788 -1.545 8.102 1.00 0.00 H new ATOM 0 HA THR A 53 3.915 -1.043 9.793 1.00 0.00 H new ATOM 0 HB THR A 53 4.758 -1.050 12.053 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.202 -1.044 10.718 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.338 -3.474 12.100 1.00 0.00 H new ATOM 0 HG22 THR A 53 3.951 -3.122 11.042 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.553 -3.433 10.333 1.00 0.00 H new ATOM 398 N LEU A 54 3.738 1.177 10.613 1.00 0.00 N ATOM 399 CA LEU A 54 3.236 2.536 10.854 1.00 0.00 C ATOM 400 C LEU A 54 2.244 2.273 12.058 1.00 0.00 C ATOM 401 O LEU A 54 2.542 2.381 13.246 1.00 0.00 O ATOM 402 CB LEU A 54 2.702 2.937 9.412 1.00 0.00 C ATOM 403 CG LEU A 54 3.400 4.148 8.775 1.00 0.00 C ATOM 404 CD1 LEU A 54 4.775 3.790 8.188 1.00 0.00 C ATOM 405 CD2 LEU A 54 2.539 4.713 7.635 1.00 0.00 C ATOM 0 H LEU A 54 3.003 0.482 10.743 1.00 0.00 H new ATOM 0 HA LEU A 54 3.858 3.376 11.165 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.816 2.080 8.748 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.635 3.147 9.482 1.00 0.00 H new ATOM 0 HG LEU A 54 3.535 4.881 9.570 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.227 4.680 7.750 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.420 3.408 8.979 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.655 3.028 7.418 1.00 0.00 H new ATOM 0 HD21 LEU A 54 3.042 5.571 7.190 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.391 3.945 6.876 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.572 5.024 8.029 1.00 0.00 H new ATOM 406 N TYR A 55 1.077 1.812 11.640 1.00 0.00 N ATOM 407 CA TYR A 55 -0.059 1.235 12.409 1.00 0.00 C ATOM 408 C TYR A 55 -0.953 0.362 11.392 1.00 0.00 C ATOM 409 O TYR A 55 -1.781 -0.446 11.814 1.00 0.00 O ATOM 410 CB TYR A 55 -0.866 2.349 13.172 1.00 0.00 C ATOM 411 CG TYR A 55 -2.187 2.813 12.519 1.00 0.00 C ATOM 412 CD1 TYR A 55 -2.144 3.676 11.422 1.00 0.00 C ATOM 413 CD2 TYR A 55 -3.354 2.080 12.774 1.00 0.00 C ATOM 414 CE1 TYR A 55 -3.247 3.789 10.580 1.00 0.00 C ATOM 415 CE2 TYR A 55 -4.443 2.172 11.912 1.00 0.00 C ATOM 416 CZ TYR A 55 -4.397 3.041 10.826 1.00 0.00 C ATOM 417 OH TYR A 55 -5.451 3.101 9.955 1.00 0.00 O ATOM 0 H TYR A 55 0.859 1.826 10.644 1.00 0.00 H new ATOM 0 HA TYR A 55 0.303 0.576 13.198 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.091 1.982 14.173 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -0.220 3.219 13.289 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.254 4.256 11.227 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.409 1.441 13.643 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -3.211 4.459 9.733 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.323 1.570 12.086 1.00 0.00 H new ATOM 0 HH TYR A 55 -5.475 3.984 9.531 1.00 0.00 H new ATOM 418 N GLY A 56 -0.776 0.555 10.063 1.00 0.00 N ATOM 419 CA GLY A 56 -1.637 0.009 9.000 1.00 0.00 C ATOM 420 C GLY A 56 -2.341 1.103 8.136 1.00 0.00 C ATOM 421 O GLY A 56 -3.560 1.174 8.174 1.00 0.00 O ATOM 0 H GLY A 56 -0.005 1.113 9.696 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.036 -0.625 8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.397 -0.629 9.452 1.00 0.00 H new ATOM 422 N VAL A 57 -1.642 2.026 7.457 1.00 0.00 N ATOM 423 CA VAL A 57 -2.003 2.494 6.063 1.00 0.00 C ATOM 424 C VAL A 57 -0.647 2.774 5.335 1.00 0.00 C ATOM 425 O VAL A 57 0.280 3.355 5.906 1.00 0.00 O ATOM 426 CB VAL A 57 -2.909 3.764 5.929 1.00 0.00 C ATOM 427 CG1 VAL A 57 -3.413 4.013 4.481 1.00 0.00 C ATOM 428 CG2 VAL A 57 -4.190 3.673 6.744 1.00 0.00 C ATOM 0 H VAL A 57 -0.811 2.481 7.835 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.616 1.702 5.633 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.250 4.560 6.277 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.035 4.908 4.461 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.559 4.149 3.817 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.999 3.157 4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.773 4.584 6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.774 2.815 6.410 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.942 3.555 7.799 1.00 0.00 H new ATOM 429 N TYR A 58 -0.552 2.437 4.042 1.00 0.00 N ATOM 430 CA TYR A 58 0.725 2.491 3.289 1.00 0.00 C ATOM 431 C TYR A 58 0.647 3.337 1.987 1.00 0.00 C ATOM 432 O TYR A 58 -0.237 3.162 1.150 1.00 0.00 O ATOM 433 CB TYR A 58 1.096 0.997 3.035 1.00 0.00 C ATOM 434 CG TYR A 58 1.375 0.205 4.334 1.00 0.00 C ATOM 435 CD1 TYR A 58 2.465 0.581 5.122 1.00 0.00 C ATOM 436 CD2 TYR A 58 0.402 -0.650 4.865 1.00 0.00 C ATOM 437 CE1 TYR A 58 2.598 0.103 6.424 1.00 0.00 C ATOM 438 CE2 TYR A 58 0.550 -1.145 6.162 1.00 0.00 C ATOM 439 CZ TYR A 58 1.626 -0.740 6.950 1.00 0.00 C ATOM 440 OH TYR A 58 1.740 -1.196 8.238 1.00 0.00 O ATOM 0 H TYR A 58 -1.346 2.121 3.485 1.00 0.00 H new ATOM 0 HA TYR A 58 1.499 3.008 3.856 1.00 0.00 H new ATOM 0 HB2 TYR A 58 0.283 0.515 2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.977 0.953 2.395 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.212 1.249 4.718 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.459 -0.925 4.274 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.452 0.386 7.021 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -0.172 -1.845 6.556 1.00 0.00 H new ATOM 0 HH TYR A 58 2.150 -2.086 8.235 1.00 0.00 H new ATOM 441 N TYR A 59 1.616 4.239 1.797 1.00 0.00 N ATOM 442 CA TYR A 59 1.700 5.119 0.589 1.00 0.00 C ATOM 443 C TYR A 59 2.050 4.400 -0.772 1.00 0.00 C ATOM 444 O TYR A 59 1.617 4.870 -1.825 1.00 0.00 O ATOM 445 CB TYR A 59 2.731 6.234 0.932 1.00 0.00 C ATOM 446 CG TYR A 59 2.284 7.366 1.889 1.00 0.00 C ATOM 447 CD1 TYR A 59 2.236 7.162 3.275 1.00 0.00 C ATOM 448 CD2 TYR A 59 2.014 8.645 1.382 1.00 0.00 C ATOM 449 CE1 TYR A 59 1.912 8.213 4.134 1.00 0.00 C ATOM 450 CE2 TYR A 59 1.729 9.700 2.248 1.00 0.00 C ATOM 451 CZ TYR A 59 1.664 9.481 3.616 1.00 0.00 C ATOM 452 OH TYR A 59 1.353 10.518 4.452 1.00 0.00 O ATOM 0 H TYR A 59 2.371 4.392 2.466 1.00 0.00 H new ATOM 0 HA TYR A 59 0.703 5.513 0.390 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.608 5.755 1.367 1.00 0.00 H new ATOM 0 HB3 TYR A 59 3.050 6.694 -0.004 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.451 6.185 3.681 1.00 0.00 H new ATOM 0 HD2 TYR A 59 2.027 8.814 0.315 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.854 8.043 5.199 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.558 10.690 1.852 1.00 0.00 H new ATOM 0 HH TYR A 59 1.211 11.332 3.925 1.00 0.00 H new ATOM 453 N LYS A 60 2.808 3.288 -0.767 1.00 0.00 N ATOM 454 CA LYS A 60 3.118 2.454 -1.961 1.00 0.00 C ATOM 455 C LYS A 60 3.291 0.988 -1.426 1.00 0.00 C ATOM 456 O LYS A 60 4.079 0.747 -0.507 1.00 0.00 O ATOM 457 CB LYS A 60 4.411 2.926 -2.688 1.00 0.00 C ATOM 458 CG LYS A 60 4.458 4.346 -3.296 1.00 0.00 C ATOM 459 CD LYS A 60 3.567 4.534 -4.543 1.00 0.00 C ATOM 460 CE LYS A 60 3.581 5.971 -5.092 1.00 0.00 C ATOM 461 NZ LYS A 60 2.752 6.858 -4.250 1.00 0.00 N ATOM 0 H LYS A 60 3.237 2.929 0.086 1.00 0.00 H new ATOM 0 HA LYS A 60 2.319 2.531 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 60 5.234 2.845 -1.978 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.613 2.218 -3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 60 4.154 5.064 -2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.489 4.581 -3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 60 3.900 3.851 -5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 60 2.542 4.258 -4.293 1.00 0.00 H new ATOM 0 HE2 LYS A 60 4.605 6.344 -5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 60 3.207 5.979 -6.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 1.968 7.241 -4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 2.368 6.317 -3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 3.335 7.641 -3.891 1.00 0.00 H new ATOM 462 N CYS A 61 2.558 0.001 -1.961 1.00 0.00 N ATOM 463 CA CYS A 61 2.580 -1.403 -1.440 1.00 0.00 C ATOM 464 C CYS A 61 4.006 -2.115 -1.350 1.00 0.00 C ATOM 465 O CYS A 61 4.893 -1.804 -2.156 1.00 0.00 O ATOM 466 CB CYS A 61 1.553 -2.166 -2.299 1.00 0.00 C ATOM 467 SG CYS A 61 -0.127 -1.548 -2.046 1.00 0.00 S ATOM 0 H CYS A 61 1.935 0.135 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 61 2.316 -1.398 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.820 -2.073 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.591 -3.227 -2.053 1.00 0.00 H new ATOM 468 N PRO A 62 4.260 -3.099 -0.428 1.00 0.00 N ATOM 469 CA PRO A 62 5.635 -3.658 -0.181 1.00 0.00 C ATOM 470 C PRO A 62 6.307 -4.712 -1.130 1.00 0.00 C ATOM 471 O PRO A 62 7.065 -5.556 -0.648 1.00 0.00 O ATOM 472 CB PRO A 62 5.409 -4.220 1.239 1.00 0.00 C ATOM 473 CG PRO A 62 3.970 -4.735 1.239 1.00 0.00 C ATOM 474 CD PRO A 62 3.229 -3.637 0.489 1.00 0.00 C ATOM 0 HA PRO A 62 6.376 -2.879 -0.358 1.00 0.00 H new ATOM 0 HB2 PRO A 62 6.114 -5.020 1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 62 5.552 -3.448 1.996 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.884 -5.699 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 62 3.586 -4.866 2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 62 2.371 -4.030 -0.056 1.00 0.00 H new ATOM 0 HD3 PRO A 62 2.853 -2.870 1.166 1.00 0.00 H new ATOM 475 N CYS A 63 6.127 -4.629 -2.459 1.00 0.00 N ATOM 476 CA CYS A 63 6.701 -5.602 -3.449 1.00 0.00 C ATOM 477 C CYS A 63 6.150 -7.073 -3.322 1.00 0.00 C ATOM 478 O CYS A 63 5.867 -7.582 -2.232 1.00 0.00 O ATOM 479 CB CYS A 63 8.253 -5.590 -3.442 1.00 0.00 C ATOM 480 SG CYS A 63 8.902 -3.916 -3.566 1.00 0.00 S ATOM 0 H CYS A 63 5.579 -3.887 -2.895 1.00 0.00 H new ATOM 0 HA CYS A 63 6.352 -5.241 -4.416 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.617 -6.055 -2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.626 -6.188 -4.273 1.00 0.00 H new ATOM 481 N GLU A 64 5.980 -7.779 -4.454 1.00 0.00 N ATOM 482 CA GLU A 64 5.548 -9.205 -4.463 1.00 0.00 C ATOM 483 C GLU A 64 6.613 -10.171 -3.836 1.00 0.00 C ATOM 484 O GLU A 64 7.825 -9.972 -3.966 1.00 0.00 O ATOM 485 CB GLU A 64 5.115 -9.573 -5.907 1.00 0.00 C ATOM 486 CG GLU A 64 6.193 -9.533 -7.026 1.00 0.00 C ATOM 487 CD GLU A 64 5.764 -9.889 -8.450 1.00 0.00 C ATOM 488 OE1 GLU A 64 4.463 -9.586 -8.716 1.00 0.00 O ATOM 489 OE2 GLU A 64 6.537 -10.344 -9.285 1.00 0.00 O ATOM 0 H GLU A 64 6.134 -7.390 -5.384 1.00 0.00 H new ATOM 0 HA GLU A 64 4.687 -9.335 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.696 -10.579 -5.883 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.309 -8.898 -6.196 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.616 -8.529 -7.046 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.996 -10.212 -6.740 1.00 0.00 H new ATOM 490 N ARG A 65 6.141 -11.235 -3.165 1.00 0.00 N ATOM 491 CA ARG A 65 7.024 -12.145 -2.384 1.00 0.00 C ATOM 492 C ARG A 65 8.090 -12.910 -3.237 1.00 0.00 C ATOM 493 O ARG A 65 7.806 -13.687 -4.152 1.00 0.00 O ATOM 494 CB ARG A 65 6.162 -13.096 -1.519 1.00 0.00 C ATOM 495 CG ARG A 65 5.335 -12.420 -0.393 1.00 0.00 C ATOM 496 CD ARG A 65 6.104 -11.690 0.733 1.00 0.00 C ATOM 497 NE ARG A 65 6.464 -10.298 0.336 1.00 0.00 N ATOM 498 CZ ARG A 65 7.661 -9.737 0.474 1.00 0.00 C ATOM 499 NH1 ARG A 65 8.656 -10.266 1.135 1.00 0.00 N ATOM 500 NH2 ARG A 65 7.861 -8.590 -0.095 1.00 0.00 N ATOM 0 H ARG A 65 5.155 -11.494 -3.142 1.00 0.00 H new ATOM 0 HA ARG A 65 7.625 -11.514 -1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.477 -13.633 -2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.818 -13.840 -1.066 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.662 -11.700 -0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.712 -13.186 0.070 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.493 -11.666 1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.010 -12.246 0.976 1.00 0.00 H new ATOM 0 HE ARG A 65 5.727 -9.727 -0.078 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.542 -11.172 1.590 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.547 -9.773 1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.112 -8.147 -0.627 1.00 0.00 H new ATOM 0 HH22 ARG A 65 8.767 -8.130 -0.010 1.00 0.00 H new ATOM 501 N GLY A 66 9.336 -12.633 -2.861 1.00 0.00 N ATOM 502 CA GLY A 66 10.552 -13.096 -3.588 1.00 0.00 C ATOM 503 C GLY A 66 11.663 -12.020 -3.698 1.00 0.00 C ATOM 504 O GLY A 66 12.828 -12.307 -3.421 1.00 0.00 O ATOM 0 H GLY A 66 9.550 -12.075 -2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 66 10.956 -13.972 -3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 66 10.266 -13.413 -4.591 1.00 0.00 H new ATOM 505 N LEU A 67 11.302 -10.798 -4.120 1.00 0.00 N ATOM 506 CA LEU A 67 12.230 -9.634 -4.193 1.00 0.00 C ATOM 507 C LEU A 67 12.007 -8.575 -3.049 1.00 0.00 C ATOM 508 O LEU A 67 11.083 -8.682 -2.236 1.00 0.00 O ATOM 509 CB LEU A 67 12.157 -9.071 -5.641 1.00 0.00 C ATOM 510 CG LEU A 67 10.894 -8.341 -6.156 1.00 0.00 C ATOM 511 CD1 LEU A 67 11.256 -7.355 -7.271 1.00 0.00 C ATOM 512 CD2 LEU A 67 9.849 -9.319 -6.711 1.00 0.00 C ATOM 0 H LEU A 67 10.354 -10.577 -4.425 1.00 0.00 H new ATOM 0 HA LEU A 67 13.253 -9.954 -3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 67 12.992 -8.380 -5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 67 12.339 -9.907 -6.317 1.00 0.00 H new ATOM 0 HG LEU A 67 10.473 -7.814 -5.300 1.00 0.00 H new ATOM 0 HD11 LEU A 67 10.354 -6.852 -7.619 1.00 0.00 H new ATOM 0 HD12 LEU A 67 11.959 -6.615 -6.888 1.00 0.00 H new ATOM 0 HD13 LEU A 67 11.713 -7.895 -8.100 1.00 0.00 H new ATOM 0 HD21 LEU A 67 8.980 -8.762 -7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 67 10.280 -9.879 -7.541 1.00 0.00 H new ATOM 0 HD23 LEU A 67 9.545 -10.011 -5.926 1.00 0.00 H new ATOM 513 N THR A 68 12.887 -7.555 -2.961 1.00 0.00 N ATOM 514 CA THR A 68 12.871 -6.564 -1.842 1.00 0.00 C ATOM 515 C THR A 68 12.205 -5.181 -2.163 1.00 0.00 C ATOM 516 O THR A 68 12.144 -4.705 -3.299 1.00 0.00 O ATOM 517 CB THR A 68 14.352 -6.395 -1.338 1.00 0.00 C ATOM 518 OG1 THR A 68 14.343 -6.316 0.081 1.00 0.00 O ATOM 519 CG2 THR A 68 15.123 -5.146 -1.793 1.00 0.00 C ATOM 0 H THR A 68 13.622 -7.388 -3.648 1.00 0.00 H new ATOM 0 HA THR A 68 12.222 -6.965 -1.063 1.00 0.00 H new ATOM 0 HB THR A 68 14.858 -7.258 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 68 15.261 -6.212 0.409 1.00 0.00 H new ATOM 0 HG21 THR A 68 16.127 -5.164 -1.369 1.00 0.00 H new ATOM 0 HG22 THR A 68 15.188 -5.135 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 68 14.601 -4.252 -1.452 1.00 0.00 H new ATOM 520 N CYS A 69 11.740 -4.555 -1.081 1.00 0.00 N ATOM 521 CA CYS A 69 11.214 -3.166 -1.077 1.00 0.00 C ATOM 522 C CYS A 69 12.321 -2.151 -0.635 1.00 0.00 C ATOM 523 O CYS A 69 12.899 -2.331 0.445 1.00 0.00 O ATOM 524 CB CYS A 69 10.000 -3.168 -0.128 1.00 0.00 C ATOM 525 SG CYS A 69 9.116 -1.601 -0.204 1.00 0.00 S ATOM 0 H CYS A 69 11.713 -4.996 -0.162 1.00 0.00 H new ATOM 0 HA CYS A 69 10.910 -2.845 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 69 9.327 -3.982 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 69 10.333 -3.352 0.893 1.00 0.00 H new ATOM 526 N GLU A 70 12.603 -1.074 -1.385 1.00 0.00 N ATOM 527 CA GLU A 70 13.574 -0.030 -0.921 1.00 0.00 C ATOM 528 C GLU A 70 12.837 1.202 -0.273 1.00 0.00 C ATOM 529 O GLU A 70 11.705 1.546 -0.626 1.00 0.00 O ATOM 530 CB GLU A 70 14.453 0.405 -2.122 1.00 0.00 C ATOM 531 CG GLU A 70 15.384 -0.670 -2.746 1.00 0.00 C ATOM 532 CD GLU A 70 16.043 -0.262 -4.065 1.00 0.00 C ATOM 533 OE1 GLU A 70 15.667 0.663 -4.781 1.00 0.00 O ATOM 534 OE2 GLU A 70 17.088 -1.070 -4.381 1.00 0.00 O ATOM 0 H GLU A 70 12.190 -0.891 -2.299 1.00 0.00 H new ATOM 0 HA GLU A 70 14.209 -0.454 -0.143 1.00 0.00 H new ATOM 0 HB2 GLU A 70 13.794 0.777 -2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 70 15.072 1.243 -1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 70 16.165 -0.915 -2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 70 14.806 -1.579 -2.911 1.00 0.00 H new ATOM 625 N PHE A 84 9.787 7.951 -2.040 1.00 0.00 N ATOM 626 CA PHE A 84 9.793 6.476 -1.794 1.00 0.00 C ATOM 627 C PHE A 84 10.849 5.735 -2.674 1.00 0.00 C ATOM 628 O PHE A 84 11.340 6.252 -3.684 1.00 0.00 O ATOM 629 CB PHE A 84 8.332 5.964 -2.031 1.00 0.00 C ATOM 630 CG PHE A 84 7.219 6.663 -1.214 1.00 0.00 C ATOM 631 CD1 PHE A 84 7.313 6.760 0.180 1.00 0.00 C ATOM 632 CD2 PHE A 84 6.197 7.350 -1.878 1.00 0.00 C ATOM 633 CE1 PHE A 84 6.428 7.563 0.892 1.00 0.00 C ATOM 634 CE2 PHE A 84 5.303 8.142 -1.163 1.00 0.00 C ATOM 635 CZ PHE A 84 5.434 8.264 0.218 1.00 0.00 C ATOM 0 HA PHE A 84 10.097 6.261 -0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 84 8.099 6.073 -3.090 1.00 0.00 H new ATOM 0 HB3 PHE A 84 8.303 4.898 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 84 8.078 6.208 0.706 1.00 0.00 H new ATOM 0 HD2 PHE A 84 6.101 7.265 -2.950 1.00 0.00 H new ATOM 0 HE1 PHE A 84 6.513 7.642 1.966 1.00 0.00 H new ATOM 0 HE2 PHE A 84 4.509 8.661 -1.679 1.00 0.00 H new ATOM 0 HZ PHE A 84 4.761 8.905 0.768 1.00 0.00 H new ATOM 636 N GLY A 85 11.219 4.507 -2.274 1.00 0.00 N ATOM 637 CA GLY A 85 12.143 3.675 -3.089 1.00 0.00 C ATOM 638 C GLY A 85 11.474 2.816 -4.178 1.00 0.00 C ATOM 639 O GLY A 85 10.336 3.041 -4.589 1.00 0.00 O ATOM 0 H GLY A 85 10.904 4.068 -1.409 1.00 0.00 H new ATOM 0 HA2 GLY A 85 12.871 4.332 -3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 85 12.697 3.016 -2.420 1.00 0.00 H new ATOM 640 N ILE A 86 12.235 1.846 -4.678 1.00 0.00 N ATOM 641 CA ILE A 86 11.825 0.983 -5.823 1.00 0.00 C ATOM 642 C ILE A 86 11.936 -0.541 -5.427 1.00 0.00 C ATOM 643 O ILE A 86 12.740 -0.959 -4.587 1.00 0.00 O ATOM 644 CB ILE A 86 12.732 1.368 -7.060 1.00 0.00 C ATOM 645 CG1 ILE A 86 12.687 2.862 -7.524 1.00 0.00 C ATOM 646 CG2 ILE A 86 12.411 0.512 -8.304 1.00 0.00 C ATOM 647 CD1 ILE A 86 11.365 3.375 -8.129 1.00 0.00 C ATOM 0 H ILE A 86 13.160 1.622 -4.311 1.00 0.00 H new ATOM 0 HA ILE A 86 10.781 1.146 -6.092 1.00 0.00 H new ATOM 0 HB ILE A 86 13.730 1.175 -6.666 1.00 0.00 H new ATOM 0 HG12 ILE A 86 12.931 3.489 -6.666 1.00 0.00 H new ATOM 0 HG13 ILE A 86 13.475 3.010 -8.262 1.00 0.00 H new ATOM 0 HG21 ILE A 86 13.058 0.811 -9.129 1.00 0.00 H new ATOM 0 HG22 ILE A 86 12.579 -0.540 -8.075 1.00 0.00 H new ATOM 0 HG23 ILE A 86 11.369 0.660 -8.588 1.00 0.00 H new ATOM 0 HD11 ILE A 86 11.474 4.423 -8.406 1.00 0.00 H new ATOM 0 HD12 ILE A 86 11.119 2.789 -9.014 1.00 0.00 H new ATOM 0 HD13 ILE A 86 10.566 3.276 -7.394 1.00 0.00 H new ATOM 648 N CYS A 87 11.120 -1.393 -6.066 1.00 0.00 N ATOM 649 CA CYS A 87 11.201 -2.870 -5.925 1.00 0.00 C ATOM 650 C CYS A 87 12.403 -3.482 -6.728 1.00 0.00 C ATOM 651 O CYS A 87 12.468 -3.307 -7.950 1.00 0.00 O ATOM 652 CB CYS A 87 9.871 -3.410 -6.481 1.00 0.00 C ATOM 653 SG CYS A 87 8.499 -3.127 -5.357 1.00 0.00 S ATOM 0 H CYS A 87 10.381 -1.085 -6.698 1.00 0.00 H new ATOM 0 HA CYS A 87 11.366 -3.143 -4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 87 9.659 -2.933 -7.438 1.00 0.00 H new ATOM 0 HB3 CYS A 87 9.967 -4.479 -6.672 1.00 0.00 H new ATOM 654 N HIS A 88 13.344 -4.204 -6.090 1.00 0.00 N ATOM 655 CA HIS A 88 14.486 -4.836 -6.808 1.00 0.00 C ATOM 656 C HIS A 88 14.764 -6.268 -6.267 1.00 0.00 C ATOM 657 O HIS A 88 14.697 -6.568 -5.071 1.00 0.00 O ATOM 658 CB HIS A 88 15.764 -3.985 -6.678 1.00 0.00 C ATOM 659 CG HIS A 88 15.842 -2.780 -7.612 1.00 0.00 C ATOM 660 ND1 HIS A 88 16.360 -2.870 -8.897 1.00 0.00 N ATOM 661 CD2 HIS A 88 15.297 -1.510 -7.388 1.00 0.00 C ATOM 662 CE1 HIS A 88 16.077 -1.603 -9.341 1.00 0.00 C ATOM 663 NE2 HIS A 88 15.491 -0.704 -8.496 1.00 0.00 N ATOM 0 H HIS A 88 13.343 -4.368 -5.083 1.00 0.00 H new ATOM 0 HA HIS A 88 14.208 -4.901 -7.860 1.00 0.00 H new ATOM 0 HB2 HIS A 88 15.843 -3.633 -5.650 1.00 0.00 H new ATOM 0 HB3 HIS A 88 16.627 -4.624 -6.863 1.00 0.00 H new ATOM 0 HD2 HIS A 88 14.797 -1.203 -6.481 1.00 0.00 H new ATOM 0 HE1 HIS A 88 16.317 -1.318 -10.355 1.00 0.00 H new ATOM 0 HE2 HIS A 88 15.262 0.279 -8.640 1.00 0.00 H new ATOM 664 N ASN A 89 15.129 -7.144 -7.202 1.00 0.00 N ATOM 665 CA ASN A 89 15.497 -8.550 -6.916 1.00 0.00 C ATOM 666 C ASN A 89 17.048 -8.711 -6.863 1.00 0.00 C ATOM 667 O ASN A 89 17.789 -8.155 -7.679 1.00 0.00 O ATOM 668 CB ASN A 89 14.795 -9.375 -8.017 1.00 0.00 C ATOM 669 CG ASN A 89 14.718 -10.882 -7.767 1.00 0.00 C ATOM 670 OD1 ASN A 89 15.122 -11.416 -6.741 1.00 0.00 O ATOM 671 ND2 ASN A 89 14.158 -11.616 -8.689 1.00 0.00 N ATOM 0 H ASN A 89 15.181 -6.906 -8.192 1.00 0.00 H new ATOM 0 HA ASN A 89 15.170 -8.900 -5.937 1.00 0.00 H new ATOM 0 HB2 ASN A 89 13.782 -8.993 -8.141 1.00 0.00 H new ATOM 0 HB3 ASN A 89 15.316 -9.207 -8.959 1.00 0.00 H new ATOM 0 HD21 ASN A 89 14.061 -12.622 -8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 89 13.817 -11.184 -9.548 1.00 0.00 H new ATOM 672 N VAL A 90 17.508 -9.472 -5.867 1.00 0.00 N ATOM 673 CA VAL A 90 18.968 -9.633 -5.581 1.00 0.00 C ATOM 674 C VAL A 90 19.409 -11.094 -5.928 1.00 0.00 C ATOM 675 O VAL A 90 19.856 -11.345 -7.049 1.00 0.00 O ATOM 676 CB VAL A 90 19.266 -9.087 -4.128 1.00 0.00 C ATOM 677 CG1 VAL A 90 20.759 -9.194 -3.739 1.00 0.00 C ATOM 678 CG2 VAL A 90 18.879 -7.599 -3.912 1.00 0.00 C ATOM 0 H VAL A 90 16.903 -9.995 -5.234 1.00 0.00 H new ATOM 0 HA VAL A 90 19.607 -9.025 -6.222 1.00 0.00 H new ATOM 0 HB VAL A 90 18.644 -9.729 -3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 90 20.901 -8.804 -2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 90 21.069 -10.238 -3.771 1.00 0.00 H new ATOM 0 HG13 VAL A 90 21.360 -8.615 -4.440 1.00 0.00 H new ATOM 0 HG21 VAL A 90 19.117 -7.306 -2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 90 19.438 -6.973 -4.608 1.00 0.00 H new ATOM 0 HG23 VAL A 90 17.811 -7.472 -4.087 1.00 0.00 H new