USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 327 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 10 TYR OH : rot 157:sc= 0.126 USER MOD Set 1.2: A 13 CYS SG : rot -152:sc= -7.41! USER MOD Set 1.3: A 16 CYS SG : rot -168:sc= -7.55! USER MOD Set 1.4: A 20 CYS SG : rot -120:sc= -11! USER MOD Set 1.5: A 43 CYS SG : rot 101:sc= -6.63! USER MOD Set 2.1: A 8 CYS SG : rot 156:sc= -12.4! USER MOD Set 2.2: A 41 CYS SG : rot 95:sc= -7.9! USER MOD Single : A 1 ILE N :NH3+ 156:sc= -0.178 (180deg=-1.45!) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0307 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 110:sc= -0.701 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0657 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 30 ASN : amide:sc= -0.576 K(o=-0.58,f=-4.2!) USER MOD Single : A 34 ASN : amide:sc= -0.0094 K(o=-0.0094,f=-1.2) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 51:sc= 1.22 USER MOD Single : A 38 HIS : no HD1:sc= -4.23! C(o=-4.2!,f=-4.8!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -3.11 K(o=-3.1,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.594 7.749 -8.712 1.00 0.00 N ATOM 2 CA ILE A 1 0.051 9.080 -8.915 1.00 0.00 C ATOM 3 C ILE A 1 0.649 9.589 -7.597 1.00 0.00 C ATOM 4 O ILE A 1 0.804 10.777 -7.394 1.00 0.00 O ATOM 5 CB ILE A 1 -1.080 9.998 -9.390 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.519 11.391 -9.684 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.156 10.100 -8.306 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.405 12.093 -10.714 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.318 7.599 -9.444 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.125 7.001 -8.778 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.040 7.719 -7.773 1.00 0.00 H new ATOM 0 HA ILE A 1 0.870 9.039 -9.634 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.521 9.583 -10.296 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.475 11.978 -8.766 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.501 11.312 -10.060 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -2.958 10.754 -8.649 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -2.560 9.109 -8.100 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -1.718 10.510 -7.396 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.004 13.085 -10.923 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.426 11.509 -11.634 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -2.417 12.186 -10.320 1.00 0.00 H new ATOM 22 N GLY A 2 0.985 8.698 -6.702 1.00 0.00 N ATOM 23 CA GLY A 2 1.571 9.130 -5.402 1.00 0.00 C ATOM 24 C GLY A 2 3.098 9.059 -5.478 1.00 0.00 C ATOM 25 O GLY A 2 3.654 8.257 -6.202 1.00 0.00 O ATOM 0 H GLY A 2 0.878 7.690 -6.816 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.255 10.147 -5.169 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.207 8.491 -4.597 1.00 0.00 H new ATOM 29 N SER A 3 3.778 9.891 -4.736 1.00 0.00 N ATOM 30 CA SER A 3 5.270 9.873 -4.765 1.00 0.00 C ATOM 31 C SER A 3 5.793 8.558 -4.183 1.00 0.00 C ATOM 32 O SER A 3 6.840 8.072 -4.565 1.00 0.00 O ATOM 33 CB SER A 3 5.701 11.054 -3.895 1.00 0.00 C ATOM 34 OG SER A 3 5.523 10.717 -2.525 1.00 0.00 O ATOM 0 H SER A 3 3.365 10.583 -4.111 1.00 0.00 H new ATOM 0 HA SER A 3 5.663 9.951 -5.779 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.745 11.301 -4.088 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.113 11.938 -4.144 1.00 0.00 H new ATOM 0 HG SER A 3 5.800 11.471 -1.964 1.00 0.00 H new ATOM 40 N THR A 4 5.072 7.981 -3.259 1.00 0.00 N ATOM 41 CA THR A 4 5.524 6.698 -2.648 1.00 0.00 C ATOM 42 C THR A 4 5.140 5.518 -3.546 1.00 0.00 C ATOM 43 O THR A 4 3.991 5.124 -3.606 1.00 0.00 O ATOM 44 CB THR A 4 4.794 6.622 -1.308 1.00 0.00 C ATOM 45 OG1 THR A 4 5.429 7.487 -0.377 1.00 0.00 O ATOM 46 CG2 THR A 4 4.817 5.186 -0.768 1.00 0.00 C ATOM 0 H THR A 4 4.188 8.344 -2.901 1.00 0.00 H new ATOM 0 HA THR A 4 6.606 6.656 -2.523 1.00 0.00 H new ATOM 0 HB THR A 4 3.758 6.928 -1.452 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.962 7.442 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.293 5.148 0.187 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.325 4.522 -1.479 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.850 4.866 -0.628 1.00 0.00 H new ATOM 54 N ALA A 5 6.090 4.944 -4.233 1.00 0.00 N ATOM 55 CA ALA A 5 5.770 3.783 -5.111 1.00 0.00 C ATOM 56 C ALA A 5 6.681 2.581 -4.799 1.00 0.00 C ATOM 57 O ALA A 5 7.087 1.875 -5.701 1.00 0.00 O ATOM 58 CB ALA A 5 6.013 4.285 -6.531 1.00 0.00 C ATOM 0 H ALA A 5 7.070 5.227 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 5 4.747 3.436 -4.964 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.799 3.486 -7.241 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.361 5.135 -6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.053 4.594 -6.635 1.00 0.00 H new ATOM 64 N PRO A 6 6.961 2.367 -3.532 1.00 0.00 N ATOM 65 CA PRO A 6 7.813 1.218 -3.135 1.00 0.00 C ATOM 66 C PRO A 6 7.016 -0.079 -3.255 1.00 0.00 C ATOM 67 O PRO A 6 7.571 -1.160 -3.245 1.00 0.00 O ATOM 68 CB PRO A 6 8.146 1.502 -1.673 1.00 0.00 C ATOM 69 CG PRO A 6 7.031 2.367 -1.183 1.00 0.00 C ATOM 70 CD PRO A 6 6.527 3.151 -2.366 1.00 0.00 C ATOM 0 HA PRO A 6 8.702 1.106 -3.755 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.212 0.579 -1.097 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.108 2.006 -1.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.233 1.761 -0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.380 3.037 -0.397 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.443 3.258 -2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.946 4.157 -2.385 1.00 0.00 H new ATOM 78 N THR A 7 5.710 0.022 -3.356 1.00 0.00 N ATOM 79 CA THR A 7 4.863 -1.201 -3.455 1.00 0.00 C ATOM 80 C THR A 7 5.093 -2.066 -2.222 1.00 0.00 C ATOM 81 O THR A 7 6.177 -2.112 -1.674 1.00 0.00 O ATOM 82 CB THR A 7 5.317 -1.937 -4.713 1.00 0.00 C ATOM 83 OG1 THR A 7 6.040 -1.056 -5.563 1.00 0.00 O ATOM 84 CG2 THR A 7 4.097 -2.479 -5.457 1.00 0.00 C ATOM 0 H THR A 7 5.197 0.904 -3.374 1.00 0.00 H new ATOM 0 HA THR A 7 3.801 -0.961 -3.509 1.00 0.00 H new ATOM 0 HB THR A 7 5.967 -2.764 -4.425 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.987 -1.310 -5.568 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.422 -3.004 -6.355 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.553 -3.168 -4.811 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.444 -1.652 -5.737 1.00 0.00 H new ATOM 92 N CYS A 8 4.091 -2.755 -1.779 1.00 0.00 N ATOM 93 CA CYS A 8 4.279 -3.615 -0.585 1.00 0.00 C ATOM 94 C CYS A 8 5.293 -4.698 -0.916 1.00 0.00 C ATOM 95 O CYS A 8 5.080 -5.503 -1.803 1.00 0.00 O ATOM 96 CB CYS A 8 2.912 -4.230 -0.280 1.00 0.00 C ATOM 97 SG CYS A 8 2.289 -5.123 -1.729 1.00 0.00 S ATOM 0 H CYS A 8 3.156 -2.763 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 8 4.648 -3.056 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.992 -4.910 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.208 -3.447 0.004 1.00 0.00 H new ATOM 0 HG CYS A 8 1.445 -6.035 -1.347 1.00 0.00 H new ATOM 102 N THR A 9 6.395 -4.732 -0.223 1.00 0.00 N ATOM 103 CA THR A 9 7.404 -5.780 -0.522 1.00 0.00 C ATOM 104 C THR A 9 6.697 -7.134 -0.520 1.00 0.00 C ATOM 105 O THR A 9 6.174 -7.570 0.483 1.00 0.00 O ATOM 106 CB THR A 9 8.448 -5.661 0.588 1.00 0.00 C ATOM 107 OG1 THR A 9 7.809 -5.751 1.855 1.00 0.00 O ATOM 108 CG2 THR A 9 9.158 -4.307 0.453 1.00 0.00 C ATOM 0 H THR A 9 6.638 -4.087 0.529 1.00 0.00 H new ATOM 0 HA THR A 9 7.885 -5.672 -1.494 1.00 0.00 H new ATOM 0 HB THR A 9 9.177 -6.467 0.504 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.480 -5.676 2.566 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.906 -4.209 1.239 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.645 -4.247 -0.520 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.428 -3.503 0.544 1.00 0.00 H new ATOM 116 N TYR A 10 6.634 -7.760 -1.666 1.00 0.00 N ATOM 117 CA TYR A 10 5.917 -9.067 -1.820 1.00 0.00 C ATOM 118 C TYR A 10 5.983 -9.942 -0.556 1.00 0.00 C ATOM 119 O TYR A 10 5.078 -10.708 -0.287 1.00 0.00 O ATOM 120 CB TYR A 10 6.639 -9.756 -2.981 1.00 0.00 C ATOM 121 CG TYR A 10 5.898 -11.010 -3.387 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.903 -12.135 -2.552 1.00 0.00 C ATOM 123 CD2 TYR A 10 5.212 -11.049 -4.606 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.222 -13.296 -2.936 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.530 -12.210 -4.991 1.00 0.00 C ATOM 126 CZ TYR A 10 4.535 -13.333 -4.155 1.00 0.00 C ATOM 127 OH TYR A 10 3.863 -14.477 -4.534 1.00 0.00 O ATOM 0 H TYR A 10 7.060 -7.413 -2.525 1.00 0.00 H new ATOM 0 HA TYR A 10 4.853 -8.910 -1.998 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.710 -9.076 -3.830 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.658 -10.006 -2.687 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.433 -12.106 -1.611 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.208 -10.183 -5.251 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.227 -14.163 -2.292 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.001 -12.239 -5.932 1.00 0.00 H new ATOM 0 HH TYR A 10 3.161 -14.246 -5.177 1.00 0.00 H new ATOM 137 N ASN A 11 7.027 -9.835 0.227 1.00 0.00 N ATOM 138 CA ASN A 11 7.113 -10.666 1.459 1.00 0.00 C ATOM 139 C ASN A 11 5.884 -10.416 2.322 1.00 0.00 C ATOM 140 O ASN A 11 5.502 -11.237 3.132 1.00 0.00 O ATOM 141 CB ASN A 11 8.384 -10.205 2.174 1.00 0.00 C ATOM 142 CG ASN A 11 9.150 -11.425 2.690 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.133 -11.713 3.870 1.00 0.00 O ATOM 144 ND2 ASN A 11 9.825 -12.159 1.849 1.00 0.00 N ATOM 0 H ASN A 11 7.818 -9.211 0.065 1.00 0.00 H new ATOM 0 HA ASN A 11 7.148 -11.734 1.243 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.010 -9.631 1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.129 -9.545 3.003 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.339 -12.975 2.182 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.839 -11.917 0.858 1.00 0.00 H new ATOM 151 N GLU A 12 5.251 -9.288 2.140 1.00 0.00 N ATOM 152 CA GLU A 12 4.038 -8.994 2.935 1.00 0.00 C ATOM 153 C GLU A 12 2.954 -10.016 2.578 1.00 0.00 C ATOM 154 O GLU A 12 2.372 -10.653 3.434 1.00 0.00 O ATOM 155 CB GLU A 12 3.610 -7.580 2.528 1.00 0.00 C ATOM 156 CG GLU A 12 4.678 -6.563 2.950 1.00 0.00 C ATOM 157 CD GLU A 12 4.917 -6.657 4.459 1.00 0.00 C ATOM 158 OE1 GLU A 12 4.107 -6.127 5.202 1.00 0.00 O ATOM 159 OE2 GLU A 12 5.907 -7.256 4.847 1.00 0.00 O ATOM 0 H GLU A 12 5.525 -8.564 1.476 1.00 0.00 H new ATOM 0 HA GLU A 12 4.211 -9.053 4.009 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.459 -7.534 1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.656 -7.332 2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.607 -6.754 2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.358 -5.555 2.685 1.00 0.00 H new ATOM 166 N CYS A 13 2.698 -10.180 1.307 1.00 0.00 N ATOM 167 CA CYS A 13 1.674 -11.160 0.849 1.00 0.00 C ATOM 168 C CYS A 13 2.221 -12.594 0.940 1.00 0.00 C ATOM 169 O CYS A 13 1.521 -13.548 0.661 1.00 0.00 O ATOM 170 CB CYS A 13 1.425 -10.772 -0.610 1.00 0.00 C ATOM 171 SG CYS A 13 0.258 -11.922 -1.377 1.00 0.00 S ATOM 0 H CYS A 13 3.163 -9.668 0.557 1.00 0.00 H new ATOM 0 HA CYS A 13 0.767 -11.138 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.032 -9.757 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.366 -10.778 -1.160 1.00 0.00 H new ATOM 0 HG CYS A 13 0.486 -11.983 -2.655 1.00 0.00 H new ATOM 176 N ARG A 14 3.467 -12.753 1.321 1.00 0.00 N ATOM 177 CA ARG A 14 4.064 -14.124 1.421 1.00 0.00 C ATOM 178 C ARG A 14 3.107 -15.087 2.134 1.00 0.00 C ATOM 179 O ARG A 14 2.788 -14.915 3.294 1.00 0.00 O ATOM 180 CB ARG A 14 5.343 -13.938 2.241 1.00 0.00 C ATOM 181 CG ARG A 14 6.175 -15.220 2.198 1.00 0.00 C ATOM 182 CD ARG A 14 7.531 -14.936 1.545 1.00 0.00 C ATOM 183 NE ARG A 14 7.981 -16.249 1.006 1.00 0.00 N ATOM 184 CZ ARG A 14 9.154 -16.722 1.333 1.00 0.00 C ATOM 185 NH1 ARG A 14 10.230 -16.236 0.778 1.00 0.00 N ATOM 186 NH2 ARG A 14 9.248 -17.681 2.213 1.00 0.00 N ATOM 0 H ARG A 14 4.098 -11.990 1.568 1.00 0.00 H new ATOM 0 HA ARG A 14 4.260 -14.554 0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.922 -13.104 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.092 -13.690 3.272 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.320 -15.604 3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.645 -15.990 1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.440 -14.194 0.752 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.243 -14.542 2.270 1.00 0.00 H new ATOM 0 HE ARG A 14 7.373 -16.779 0.381 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.155 -15.487 0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.146 -16.605 1.033 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.406 -18.061 2.645 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.164 -18.051 2.469 1.00 0.00 H new ATOM 200 N GLY A 15 2.652 -16.099 1.444 1.00 0.00 N ATOM 201 CA GLY A 15 1.718 -17.077 2.074 1.00 0.00 C ATOM 202 C GLY A 15 0.889 -17.766 0.988 1.00 0.00 C ATOM 203 O GLY A 15 0.839 -18.978 0.908 1.00 0.00 O ATOM 0 H GLY A 15 2.887 -16.291 0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.280 -17.818 2.642 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.061 -16.566 2.778 1.00 0.00 H new ATOM 207 N CYS A 16 0.234 -17.002 0.154 1.00 0.00 N ATOM 208 CA CYS A 16 -0.597 -17.605 -0.926 1.00 0.00 C ATOM 209 C CYS A 16 0.262 -17.909 -2.160 1.00 0.00 C ATOM 210 O CYS A 16 1.464 -17.730 -2.148 1.00 0.00 O ATOM 211 CB CYS A 16 -1.648 -16.537 -1.240 1.00 0.00 C ATOM 212 SG CYS A 16 -0.844 -15.030 -1.845 1.00 0.00 S ATOM 0 H CYS A 16 0.240 -15.982 0.176 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.048 -18.551 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.346 -16.912 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.230 -16.314 -0.345 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.708 -14.059 -1.874 1.00 0.00 H new ATOM 217 N ARG A 17 -0.347 -18.369 -3.224 1.00 0.00 N ATOM 218 CA ARG A 17 0.432 -18.687 -4.455 1.00 0.00 C ATOM 219 C ARG A 17 -0.131 -17.922 -5.659 1.00 0.00 C ATOM 220 O ARG A 17 -0.679 -18.503 -6.576 1.00 0.00 O ATOM 221 CB ARG A 17 0.262 -20.192 -4.648 1.00 0.00 C ATOM 222 CG ARG A 17 1.300 -20.691 -5.650 1.00 0.00 C ATOM 223 CD ARG A 17 1.060 -22.175 -5.946 1.00 0.00 C ATOM 224 NE ARG A 17 0.862 -22.245 -7.420 1.00 0.00 N ATOM 225 CZ ARG A 17 1.884 -22.122 -8.223 1.00 0.00 C ATOM 226 NH1 ARG A 17 2.917 -22.909 -8.089 1.00 0.00 N ATOM 227 NH2 ARG A 17 1.874 -21.211 -9.157 1.00 0.00 N ATOM 0 H ARG A 17 -1.351 -18.537 -3.291 1.00 0.00 H new ATOM 0 HA ARG A 17 1.480 -18.401 -4.365 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.381 -20.708 -3.696 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.743 -20.413 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.238 -20.112 -6.571 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.304 -20.548 -5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.909 -22.783 -5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.186 -22.548 -5.412 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.072 -22.389 -7.803 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.925 -23.620 -7.357 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.716 -22.813 -8.716 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.068 -20.595 -9.260 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.673 -21.115 -9.784 1.00 0.00 H new ATOM 241 N TYR A 18 0.006 -16.623 -5.661 1.00 0.00 N ATOM 242 CA TYR A 18 -0.510 -15.808 -6.801 1.00 0.00 C ATOM 243 C TYR A 18 0.315 -14.523 -6.931 1.00 0.00 C ATOM 244 O TYR A 18 1.479 -14.488 -6.584 1.00 0.00 O ATOM 245 CB TYR A 18 -1.961 -15.491 -6.436 1.00 0.00 C ATOM 246 CG TYR A 18 -2.778 -16.757 -6.485 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.091 -17.336 -7.720 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.223 -17.351 -5.300 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.849 -18.510 -7.770 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.982 -18.527 -5.350 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.295 -19.106 -6.586 1.00 0.00 C ATOM 252 OH TYR A 18 -5.044 -20.264 -6.635 1.00 0.00 O ATOM 0 H TYR A 18 0.456 -16.088 -4.918 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.442 -16.329 -7.756 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.009 -15.052 -5.439 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.369 -14.755 -7.128 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.747 -16.876 -8.635 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.982 -16.903 -4.347 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.090 -18.957 -8.723 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.326 -18.987 -4.435 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.271 -20.546 -5.724 1.00 0.00 H new ATOM 262 N LYS A 19 -0.275 -13.467 -7.423 1.00 0.00 N ATOM 263 CA LYS A 19 0.477 -12.187 -7.567 1.00 0.00 C ATOM 264 C LYS A 19 0.270 -11.323 -6.322 1.00 0.00 C ATOM 265 O LYS A 19 -0.707 -11.471 -5.612 1.00 0.00 O ATOM 266 CB LYS A 19 -0.123 -11.515 -8.802 1.00 0.00 C ATOM 267 CG LYS A 19 0.065 -12.425 -10.020 1.00 0.00 C ATOM 268 CD LYS A 19 1.251 -11.932 -10.852 1.00 0.00 C ATOM 269 CE LYS A 19 1.480 -12.882 -12.030 1.00 0.00 C ATOM 270 NZ LYS A 19 2.960 -13.013 -12.136 1.00 0.00 N ATOM 0 H LYS A 19 -1.247 -13.435 -7.732 1.00 0.00 H new ATOM 0 HA LYS A 19 1.551 -12.339 -7.674 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.183 -11.317 -8.643 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.358 -10.553 -8.976 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.237 -13.452 -9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.841 -12.429 -10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.058 -10.923 -11.217 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.147 -11.881 -10.233 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.010 -13.849 -11.854 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.052 -12.482 -12.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.197 -13.650 -12.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.380 -12.077 -12.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.338 -13.403 -11.249 1.00 0.00 H new ATOM 284 N CYS A 20 1.180 -10.429 -6.041 1.00 0.00 N ATOM 285 CA CYS A 20 1.023 -9.573 -4.828 1.00 0.00 C ATOM 286 C CYS A 20 1.317 -8.106 -5.154 1.00 0.00 C ATOM 287 O CYS A 20 2.230 -7.785 -5.889 1.00 0.00 O ATOM 288 CB CYS A 20 2.041 -10.113 -3.823 1.00 0.00 C ATOM 289 SG CYS A 20 1.733 -11.875 -3.529 1.00 0.00 S ATOM 0 H CYS A 20 2.019 -10.255 -6.594 1.00 0.00 H new ATOM 0 HA CYS A 20 0.005 -9.606 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.053 -9.969 -4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.970 -9.560 -2.886 1.00 0.00 H new ATOM 0 HG CYS A 20 1.467 -12.065 -2.271 1.00 0.00 H new ATOM 294 N ARG A 21 0.539 -7.218 -4.600 1.00 0.00 N ATOM 295 CA ARG A 21 0.738 -5.762 -4.845 1.00 0.00 C ATOM 296 C ARG A 21 -0.062 -4.972 -3.818 1.00 0.00 C ATOM 297 O ARG A 21 -0.992 -5.480 -3.224 1.00 0.00 O ATOM 298 CB ARG A 21 0.195 -5.509 -6.244 1.00 0.00 C ATOM 299 CG ARG A 21 0.921 -4.316 -6.870 1.00 0.00 C ATOM 300 CD ARG A 21 1.816 -4.801 -8.014 1.00 0.00 C ATOM 301 NE ARG A 21 1.001 -4.610 -9.247 1.00 0.00 N ATOM 302 CZ ARG A 21 0.507 -5.646 -9.868 1.00 0.00 C ATOM 303 NH1 ARG A 21 1.302 -6.579 -10.314 1.00 0.00 N ATOM 304 NH2 ARG A 21 -0.782 -5.747 -10.045 1.00 0.00 N ATOM 0 H ARG A 21 -0.238 -7.443 -3.979 1.00 0.00 H new ATOM 0 HA ARG A 21 1.782 -5.461 -4.762 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.331 -6.396 -6.863 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.876 -5.313 -6.199 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.197 -3.592 -7.243 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.521 -3.807 -6.116 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.742 -4.229 -8.060 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.094 -5.847 -7.882 1.00 0.00 H new ATOM 0 HE ARG A 21 0.829 -3.670 -9.605 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.310 -6.499 -10.177 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.916 -7.389 -10.799 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.403 -5.016 -9.698 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.168 -6.557 -10.530 1.00 0.00 H new ATOM 318 N ALA A 22 0.286 -3.740 -3.602 1.00 0.00 N ATOM 319 CA ALA A 22 -0.466 -2.932 -2.609 1.00 0.00 C ATOM 320 C ALA A 22 -1.081 -1.714 -3.288 1.00 0.00 C ATOM 321 O ALA A 22 -0.515 -1.146 -4.201 1.00 0.00 O ATOM 322 CB ALA A 22 0.570 -2.521 -1.569 1.00 0.00 C ATOM 0 H ALA A 22 1.055 -3.258 -4.067 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.289 -3.484 -2.155 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.091 -1.918 -0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.004 -3.412 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.356 -1.938 -2.049 1.00 0.00 H new ATOM 328 N GLU A 23 -2.241 -1.314 -2.853 1.00 0.00 N ATOM 329 CA GLU A 23 -2.904 -0.133 -3.480 1.00 0.00 C ATOM 330 C GLU A 23 -3.233 0.916 -2.420 1.00 0.00 C ATOM 331 O GLU A 23 -3.115 0.678 -1.234 1.00 0.00 O ATOM 332 CB GLU A 23 -4.186 -0.675 -4.120 1.00 0.00 C ATOM 333 CG GLU A 23 -4.934 -1.559 -3.120 1.00 0.00 C ATOM 334 CD GLU A 23 -6.442 -1.361 -3.285 1.00 0.00 C ATOM 335 OE1 GLU A 23 -6.904 -1.392 -4.415 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.109 -1.181 -2.280 1.00 0.00 O ATOM 0 H GLU A 23 -2.760 -1.751 -2.092 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.262 0.351 -4.216 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.823 0.151 -4.435 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.942 -1.249 -5.014 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.675 -2.606 -3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.634 -1.309 -2.103 1.00 0.00 H new ATOM 343 N GLN A 24 -3.637 2.081 -2.845 1.00 0.00 N ATOM 344 CA GLN A 24 -3.971 3.158 -1.877 1.00 0.00 C ATOM 345 C GLN A 24 -5.358 2.926 -1.277 1.00 0.00 C ATOM 346 O GLN A 24 -6.353 2.908 -1.977 1.00 0.00 O ATOM 347 CB GLN A 24 -3.950 4.445 -2.702 1.00 0.00 C ATOM 348 CG GLN A 24 -4.067 5.655 -1.774 1.00 0.00 C ATOM 349 CD GLN A 24 -3.796 6.932 -2.569 1.00 0.00 C ATOM 350 OE1 GLN A 24 -3.992 6.968 -3.769 1.00 0.00 O ATOM 351 NE2 GLN A 24 -3.351 7.990 -1.950 1.00 0.00 N ATOM 0 H GLN A 24 -3.750 2.333 -3.827 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.272 3.194 -1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.026 4.504 -3.278 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.772 4.443 -3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.062 5.693 -1.332 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.356 5.567 -0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.186 7.961 -0.944 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.168 8.847 -2.472 1.00 0.00 H new ATOM 360 N VAL A 25 -5.431 2.751 0.014 1.00 0.00 N ATOM 361 CA VAL A 25 -6.754 2.524 0.664 1.00 0.00 C ATOM 362 C VAL A 25 -7.122 3.735 1.533 1.00 0.00 C ATOM 363 O VAL A 25 -6.960 3.708 2.736 1.00 0.00 O ATOM 364 CB VAL A 25 -6.567 1.268 1.520 1.00 0.00 C ATOM 365 CG1 VAL A 25 -5.439 1.488 2.535 1.00 0.00 C ATOM 366 CG2 VAL A 25 -7.870 0.959 2.261 1.00 0.00 C ATOM 0 H VAL A 25 -4.632 2.755 0.648 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.560 2.397 -0.058 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.305 0.430 0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.313 0.590 3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.510 1.703 2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -5.691 2.328 3.182 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.739 0.065 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.132 1.800 2.902 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.669 0.791 1.538 1.00 0.00 H new ATOM 376 N PRO A 26 -7.608 4.765 0.886 1.00 0.00 N ATOM 377 CA PRO A 26 -7.997 5.998 1.613 1.00 0.00 C ATOM 378 C PRO A 26 -9.270 5.764 2.427 1.00 0.00 C ATOM 379 O PRO A 26 -10.372 5.930 1.941 1.00 0.00 O ATOM 380 CB PRO A 26 -8.235 7.014 0.498 1.00 0.00 C ATOM 381 CG PRO A 26 -8.563 6.193 -0.709 1.00 0.00 C ATOM 382 CD PRO A 26 -7.840 4.881 -0.559 1.00 0.00 C ATOM 0 HA PRO A 26 -7.243 6.329 2.327 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -9.051 7.691 0.749 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.351 7.629 0.329 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -9.639 6.034 -0.786 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -8.250 6.704 -1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -8.438 4.051 -0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -6.903 4.876 -1.115 1.00 0.00 H new ATOM 390 N VAL A 27 -9.121 5.383 3.665 1.00 0.00 N ATOM 391 CA VAL A 27 -10.314 5.140 4.524 1.00 0.00 C ATOM 392 C VAL A 27 -11.048 6.460 4.783 1.00 0.00 C ATOM 393 O VAL A 27 -12.111 6.705 4.246 1.00 0.00 O ATOM 394 CB VAL A 27 -9.750 4.565 5.825 1.00 0.00 C ATOM 395 CG1 VAL A 27 -10.878 4.378 6.839 1.00 0.00 C ATOM 396 CG2 VAL A 27 -9.096 3.211 5.540 1.00 0.00 C ATOM 0 H VAL A 27 -8.221 5.229 4.121 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.034 4.464 4.062 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.009 5.253 6.232 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.472 3.968 7.764 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.347 5.341 7.044 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.621 3.691 6.434 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.693 2.799 6.466 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.840 2.527 5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.289 3.341 4.819 1.00 0.00 H new ATOM 406 N GLU A 28 -10.486 7.312 5.598 1.00 0.00 N ATOM 407 CA GLU A 28 -11.146 8.616 5.890 1.00 0.00 C ATOM 408 C GLU A 28 -11.194 9.475 4.625 1.00 0.00 C ATOM 409 O GLU A 28 -10.198 9.663 3.954 1.00 0.00 O ATOM 410 CB GLU A 28 -10.270 9.275 6.956 1.00 0.00 C ATOM 411 CG GLU A 28 -11.151 10.070 7.921 1.00 0.00 C ATOM 412 CD GLU A 28 -11.994 9.105 8.756 1.00 0.00 C ATOM 413 OE1 GLU A 28 -11.434 8.149 9.266 1.00 0.00 O ATOM 414 OE2 GLU A 28 -13.186 9.338 8.872 1.00 0.00 O ATOM 0 H GLU A 28 -9.597 7.160 6.075 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.174 8.493 6.230 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.709 8.516 7.501 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -9.541 9.934 6.486 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.531 10.685 8.573 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.799 10.747 7.365 1.00 0.00 H new ATOM 421 N GLY A 29 -12.345 9.996 4.292 1.00 0.00 N ATOM 422 CA GLY A 29 -12.462 10.841 3.072 1.00 0.00 C ATOM 423 C GLY A 29 -11.602 12.096 3.230 1.00 0.00 C ATOM 424 O GLY A 29 -10.390 12.028 3.266 1.00 0.00 O ATOM 0 H GLY A 29 -13.211 9.871 4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.142 10.277 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -13.503 11.120 2.909 1.00 0.00 H new ATOM 428 N ASN A 30 -12.221 13.245 3.325 1.00 0.00 N ATOM 429 CA ASN A 30 -11.438 14.507 3.481 1.00 0.00 C ATOM 430 C ASN A 30 -10.519 14.412 4.698 1.00 0.00 C ATOM 431 O ASN A 30 -9.397 14.876 4.677 1.00 0.00 O ATOM 432 CB ASN A 30 -12.482 15.610 3.676 1.00 0.00 C ATOM 433 CG ASN A 30 -13.358 15.285 4.889 1.00 0.00 C ATOM 434 OD1 ASN A 30 -14.146 14.361 4.854 1.00 0.00 O ATOM 435 ND2 ASN A 30 -13.252 16.012 5.968 1.00 0.00 N ATOM 0 H ASN A 30 -13.234 13.363 3.301 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.801 14.704 2.618 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.987 16.571 3.820 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -13.100 15.700 2.783 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.831 15.804 6.782 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.590 16.788 5.997 1.00 0.00 H new ATOM 442 N ASP A 31 -10.996 13.807 5.750 1.00 0.00 N ATOM 443 CA ASP A 31 -10.175 13.652 6.994 1.00 0.00 C ATOM 444 C ASP A 31 -9.509 14.991 7.382 1.00 0.00 C ATOM 445 O ASP A 31 -9.765 16.005 6.763 1.00 0.00 O ATOM 446 CB ASP A 31 -9.153 12.558 6.647 1.00 0.00 C ATOM 447 CG ASP A 31 -7.918 13.159 5.971 1.00 0.00 C ATOM 448 OD1 ASP A 31 -7.157 13.822 6.653 1.00 0.00 O ATOM 449 OD2 ASP A 31 -7.756 12.943 4.781 1.00 0.00 O ATOM 0 H ASP A 31 -11.932 13.406 5.806 1.00 0.00 H new ATOM 0 HA ASP A 31 -10.768 13.373 7.865 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.856 12.031 7.554 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.612 11.822 5.987 1.00 0.00 H new ATOM 454 N PRO A 32 -8.690 14.961 8.409 1.00 0.00 N ATOM 455 CA PRO A 32 -8.017 16.201 8.868 1.00 0.00 C ATOM 456 C PRO A 32 -6.853 16.577 7.943 1.00 0.00 C ATOM 457 O PRO A 32 -6.005 15.766 7.633 1.00 0.00 O ATOM 458 CB PRO A 32 -7.512 15.842 10.261 1.00 0.00 C ATOM 459 CG PRO A 32 -7.366 14.353 10.261 1.00 0.00 C ATOM 460 CD PRO A 32 -8.317 13.798 9.228 1.00 0.00 C ATOM 0 HA PRO A 32 -8.682 17.064 8.867 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -6.560 16.330 10.471 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.214 16.168 11.029 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.340 14.069 10.027 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -7.592 13.947 11.247 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -7.841 13.024 8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -9.191 13.345 9.696 1.00 0.00 H new ATOM 468 N ILE A 33 -6.817 17.816 7.514 1.00 0.00 N ATOM 469 CA ILE A 33 -5.724 18.305 6.613 1.00 0.00 C ATOM 470 C ILE A 33 -5.301 17.237 5.595 1.00 0.00 C ATOM 471 O ILE A 33 -4.144 17.122 5.242 1.00 0.00 O ATOM 472 CB ILE A 33 -4.572 18.686 7.553 1.00 0.00 C ATOM 473 CG1 ILE A 33 -3.531 19.489 6.772 1.00 0.00 C ATOM 474 CG2 ILE A 33 -3.914 17.432 8.140 1.00 0.00 C ATOM 475 CD1 ILE A 33 -2.513 20.089 7.743 1.00 0.00 C ATOM 0 H ILE A 33 -7.512 18.522 7.755 1.00 0.00 H new ATOM 0 HA ILE A 33 -6.049 19.153 6.010 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.970 19.285 8.372 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.026 18.846 6.051 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.019 20.282 6.205 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.100 17.725 8.803 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.654 16.862 8.703 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.520 16.816 7.332 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.772 20.661 7.185 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.024 20.746 8.446 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.016 19.288 8.290 1.00 0.00 H new ATOM 487 N ASN A 34 -6.240 16.471 5.114 1.00 0.00 N ATOM 488 CA ASN A 34 -5.922 15.411 4.105 1.00 0.00 C ATOM 489 C ASN A 34 -4.687 14.601 4.522 1.00 0.00 C ATOM 490 O ASN A 34 -3.663 14.632 3.868 1.00 0.00 O ATOM 491 CB ASN A 34 -5.649 16.176 2.809 1.00 0.00 C ATOM 492 CG ASN A 34 -6.976 16.538 2.141 1.00 0.00 C ATOM 493 OD1 ASN A 34 -7.858 17.086 2.771 1.00 0.00 O ATOM 494 ND2 ASN A 34 -7.157 16.251 0.880 1.00 0.00 N ATOM 0 H ASN A 34 -7.224 16.531 5.376 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.736 14.693 4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.078 17.080 3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.045 15.568 2.136 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -8.039 16.487 0.425 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.417 15.791 0.350 1.00 0.00 H new ATOM 501 N SER A 35 -4.779 13.874 5.602 1.00 0.00 N ATOM 502 CA SER A 35 -3.618 13.058 6.060 1.00 0.00 C ATOM 503 C SER A 35 -4.108 11.745 6.677 1.00 0.00 C ATOM 504 O SER A 35 -4.179 11.602 7.882 1.00 0.00 O ATOM 505 CB SER A 35 -2.917 13.917 7.107 1.00 0.00 C ATOM 506 OG SER A 35 -1.625 14.274 6.634 1.00 0.00 O ATOM 0 H SER A 35 -5.611 13.810 6.189 1.00 0.00 H new ATOM 0 HA SER A 35 -2.949 12.793 5.241 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.503 14.813 7.310 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.835 13.370 8.046 1.00 0.00 H new ATOM 0 HG SER A 35 -1.173 14.828 7.304 1.00 0.00 H new ATOM 512 N ALA A 36 -4.445 10.784 5.858 1.00 0.00 N ATOM 513 CA ALA A 36 -4.929 9.480 6.390 1.00 0.00 C ATOM 514 C ALA A 36 -5.010 8.446 5.265 1.00 0.00 C ATOM 515 O ALA A 36 -5.985 7.732 5.132 1.00 0.00 O ATOM 516 CB ALA A 36 -6.321 9.770 6.956 1.00 0.00 C ATOM 0 H ALA A 36 -4.405 10.848 4.841 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.260 9.072 7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -6.744 8.854 7.368 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.245 10.520 7.743 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -6.967 10.143 6.161 1.00 0.00 H new ATOM 522 N TYR A 37 -3.990 8.362 4.456 1.00 0.00 N ATOM 523 CA TYR A 37 -3.998 7.376 3.334 1.00 0.00 C ATOM 524 C TYR A 37 -2.808 6.422 3.478 1.00 0.00 C ATOM 525 O TYR A 37 -1.685 6.845 3.666 1.00 0.00 O ATOM 526 CB TYR A 37 -3.866 8.213 2.056 1.00 0.00 C ATOM 527 CG TYR A 37 -4.795 9.404 2.124 1.00 0.00 C ATOM 528 CD1 TYR A 37 -6.179 9.212 2.213 1.00 0.00 C ATOM 529 CD2 TYR A 37 -4.269 10.701 2.106 1.00 0.00 C ATOM 530 CE1 TYR A 37 -7.036 10.317 2.281 1.00 0.00 C ATOM 531 CE2 TYR A 37 -5.126 11.806 2.174 1.00 0.00 C ATOM 532 CZ TYR A 37 -6.510 11.614 2.262 1.00 0.00 C ATOM 533 OH TYR A 37 -7.355 12.702 2.331 1.00 0.00 O ATOM 0 H TYR A 37 -3.148 8.934 4.522 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.903 6.768 3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.836 8.550 1.936 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.105 7.603 1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.585 8.212 2.229 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.201 10.849 2.040 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.104 10.169 2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.719 12.806 2.159 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.962 12.597 3.093 1.00 0.00 H new ATOM 543 N HIS A 38 -3.046 5.139 3.405 1.00 0.00 N ATOM 544 CA HIS A 38 -1.930 4.163 3.549 1.00 0.00 C ATOM 545 C HIS A 38 -1.958 3.137 2.414 1.00 0.00 C ATOM 546 O HIS A 38 -2.906 3.054 1.660 1.00 0.00 O ATOM 547 CB HIS A 38 -2.164 3.462 4.894 1.00 0.00 C ATOM 548 CG HIS A 38 -3.618 3.528 5.287 1.00 0.00 C ATOM 549 ND1 HIS A 38 -4.478 2.454 5.115 1.00 0.00 N ATOM 550 CD2 HIS A 38 -4.376 4.529 5.843 1.00 0.00 C ATOM 551 CE1 HIS A 38 -5.691 2.832 5.559 1.00 0.00 C ATOM 552 NE2 HIS A 38 -5.684 4.086 6.015 1.00 0.00 N ATOM 0 H HIS A 38 -3.966 4.726 3.252 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.961 4.660 3.509 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.848 2.421 4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.553 3.931 5.665 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.012 5.511 6.107 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -6.565 2.197 5.548 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -6.469 4.608 6.406 1.00 0.00 H new ATOM 560 N TYR A 39 -0.922 2.348 2.301 1.00 0.00 N ATOM 561 CA TYR A 39 -0.877 1.310 1.230 1.00 0.00 C ATOM 562 C TYR A 39 -1.044 -0.077 1.857 1.00 0.00 C ATOM 563 O TYR A 39 -0.466 -0.373 2.885 1.00 0.00 O ATOM 564 CB TYR A 39 0.509 1.452 0.596 1.00 0.00 C ATOM 565 CG TYR A 39 0.408 2.250 -0.683 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.008 1.626 -1.866 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.731 3.613 -0.688 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.102 2.365 -3.052 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.636 4.352 -1.873 1.00 0.00 C ATOM 570 CZ TYR A 39 0.219 3.728 -3.055 1.00 0.00 C ATOM 571 OH TYR A 39 0.127 4.457 -4.223 1.00 0.00 O ATOM 0 H TYR A 39 -0.102 2.378 2.907 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.670 1.431 0.492 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.188 1.946 1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.927 0.467 0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.256 0.575 -1.864 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.054 4.094 0.223 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.422 1.884 -3.964 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.884 5.403 -1.876 1.00 0.00 H new ATOM 0 HH TYR A 39 0.384 5.387 -4.050 1.00 0.00 H new ATOM 581 N ARG A 40 -1.830 -0.928 1.253 1.00 0.00 N ATOM 582 CA ARG A 40 -2.033 -2.294 1.828 1.00 0.00 C ATOM 583 C ARG A 40 -1.716 -3.368 0.782 1.00 0.00 C ATOM 584 O ARG A 40 -2.177 -3.304 -0.342 1.00 0.00 O ATOM 585 CB ARG A 40 -3.511 -2.351 2.232 1.00 0.00 C ATOM 586 CG ARG A 40 -4.387 -1.804 1.101 1.00 0.00 C ATOM 587 CD ARG A 40 -5.852 -2.153 1.373 1.00 0.00 C ATOM 588 NE ARG A 40 -5.964 -3.609 1.077 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.056 -4.255 1.386 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.221 -3.731 1.121 1.00 0.00 N ATOM 591 NH2 ARG A 40 -6.982 -5.425 1.961 1.00 0.00 N ATOM 0 H ARG A 40 -2.339 -0.739 0.390 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.376 -2.479 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.795 -3.379 2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.671 -1.769 3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.268 -0.723 1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.073 -2.227 0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.123 -1.939 2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.521 -1.569 0.740 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.188 -4.101 0.633 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.279 -2.817 0.672 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.074 -4.236 1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.071 -5.834 2.169 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.835 -5.930 2.202 1.00 0.00 H new ATOM 605 N CYS A 41 -0.929 -4.349 1.150 1.00 0.00 N ATOM 606 CA CYS A 41 -0.569 -5.435 0.185 1.00 0.00 C ATOM 607 C CYS A 41 -1.735 -6.416 0.022 1.00 0.00 C ATOM 608 O CYS A 41 -2.279 -6.915 0.988 1.00 0.00 O ATOM 609 CB CYS A 41 0.637 -6.142 0.813 1.00 0.00 C ATOM 610 SG CYS A 41 1.445 -7.177 -0.432 1.00 0.00 S ATOM 0 H CYS A 41 -0.519 -4.445 2.079 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.345 -5.042 -0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.341 -5.407 1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.315 -6.753 1.656 1.00 0.00 H new ATOM 0 HG CYS A 41 2.418 -6.514 -0.983 1.00 0.00 H new ATOM 615 N VAL A 42 -2.121 -6.695 -1.195 1.00 0.00 N ATOM 616 CA VAL A 42 -3.245 -7.639 -1.432 1.00 0.00 C ATOM 617 C VAL A 42 -2.789 -8.790 -2.334 1.00 0.00 C ATOM 618 O VAL A 42 -1.847 -8.662 -3.091 1.00 0.00 O ATOM 619 CB VAL A 42 -4.318 -6.807 -2.133 1.00 0.00 C ATOM 620 CG1 VAL A 42 -5.013 -5.903 -1.115 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.687 -5.945 -3.232 1.00 0.00 C ATOM 0 H VAL A 42 -1.701 -6.305 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.611 -8.085 -0.507 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.047 -7.481 -2.584 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.778 -5.310 -1.617 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.478 -6.515 -0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.280 -5.238 -0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.462 -5.357 -3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.949 -5.275 -2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.200 -6.589 -3.965 1.00 0.00 H new ATOM 631 N CYS A 43 -3.449 -9.917 -2.254 1.00 0.00 N ATOM 632 CA CYS A 43 -3.056 -11.075 -3.098 1.00 0.00 C ATOM 633 C CYS A 43 -4.057 -11.278 -4.242 1.00 0.00 C ATOM 634 O CYS A 43 -5.221 -11.554 -4.022 1.00 0.00 O ATOM 635 CB CYS A 43 -3.070 -12.279 -2.152 1.00 0.00 C ATOM 636 SG CYS A 43 -2.695 -13.788 -3.082 1.00 0.00 S ATOM 0 H CYS A 43 -4.245 -10.081 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.080 -10.928 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.337 -12.138 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.046 -12.367 -1.674 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.452 -14.117 -2.892 1.00 0.00 H new ATOM 641 N HIS A 44 -3.605 -11.161 -5.462 1.00 0.00 N ATOM 642 CA HIS A 44 -4.514 -11.365 -6.627 1.00 0.00 C ATOM 643 C HIS A 44 -3.860 -12.325 -7.620 1.00 0.00 C ATOM 644 O HIS A 44 -2.717 -12.703 -7.463 1.00 0.00 O ATOM 645 CB HIS A 44 -4.689 -9.985 -7.262 1.00 0.00 C ATOM 646 CG HIS A 44 -5.232 -9.020 -6.243 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.369 -9.293 -5.499 1.00 0.00 N ATOM 648 CD2 HIS A 44 -4.807 -7.779 -5.837 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.589 -8.239 -4.692 1.00 0.00 C ATOM 650 NE2 HIS A 44 -5.666 -7.288 -4.858 1.00 0.00 N ATOM 0 H HIS A 44 -2.641 -10.932 -5.703 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.473 -11.792 -6.332 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.733 -9.626 -7.643 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.367 -10.049 -8.113 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -6.936 -10.139 -5.553 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.939 -7.263 -6.219 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.411 -8.170 -3.995 1.00 0.00 H new ATOM 658 N ARG A 45 -4.570 -12.722 -8.639 1.00 0.00 N ATOM 659 CA ARG A 45 -3.982 -13.658 -9.635 1.00 0.00 C ATOM 660 C ARG A 45 -3.241 -12.877 -10.723 1.00 0.00 C ATOM 661 O ARG A 45 -3.277 -11.659 -10.677 1.00 0.00 O ATOM 662 CB ARG A 45 -5.166 -14.418 -10.236 1.00 0.00 C ATOM 663 CG ARG A 45 -5.955 -15.120 -9.126 1.00 0.00 C ATOM 664 CD ARG A 45 -7.341 -15.505 -9.651 1.00 0.00 C ATOM 665 NE ARG A 45 -7.090 -16.586 -10.644 1.00 0.00 N ATOM 666 CZ ARG A 45 -7.653 -16.535 -11.822 1.00 0.00 C ATOM 667 NH1 ARG A 45 -8.893 -16.912 -11.970 1.00 0.00 N ATOM 668 NH2 ARG A 45 -6.973 -16.108 -12.851 1.00 0.00 N ATOM 669 OXT ARG A 45 -2.652 -13.511 -11.583 1.00 0.00 O ATOM 0 H ARG A 45 -5.532 -12.438 -8.824 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.260 -14.335 -9.178 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.816 -13.728 -10.775 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.809 -15.151 -10.959 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.421 -16.009 -8.792 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.051 -14.463 -8.262 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.986 -15.852 -8.844 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.839 -14.653 -10.113 1.00 0.00 H new ATOM 0 HE ARG A 45 -6.478 -17.366 -10.405 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.424 -17.247 -11.166 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.332 -16.872 -12.890 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.003 -15.815 -12.735 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.412 -16.068 -13.771 1.00 0.00 H new TER 683 ARG A 45