USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 403 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 34 SER OG : rot -85:sc= 0.286 USER MOD Set 1.2: A 54 TYR OH : rot -175:sc= 0.00618 USER MOD Set 2.1: A 16 CYS SG : rot -146:sc= -0.34 USER MOD Set 2.2: A 22 CYS SG : rot -98:sc= -3.88! USER MOD Set 2.3: A 37 CYS SG : rot 106:sc= -4.7! USER MOD Set 2.4: A 47 CYS SG : rot 134:sc= 1.14 USER MOD Set 3.1: A 26 CYS SG : rot 91:sc= -0.488! USER MOD Set 3.2: A 49 CYS SG : rot 125:sc= -1.86 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -106:sc= -2.51! (180deg=-5.18!) USER MOD Set 4.2: A 8 TYR OH : rot 30:sc= -0.0836 USER MOD Set 4.3: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 150:sc= -0.301 (180deg=-1.55!) USER MOD Single : A 4 CYS SG : rot -150:sc= -0.356 USER MOD Single : A 5 LYS NZ :NH3+ -149:sc= -0.041 (180deg=-1.25) USER MOD Single : A 10 ASN : amide:sc= -0.15 K(o=-0.15,f=-0.67) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= -2.97! (180deg=-3.04!) USER MOD Single : A 17 GLN : amide:sc= -0.692 K(o=-0.69,f=-1.6) USER MOD Single : A 20 ASN : amide:sc=-0.00397 K(o=-0.004,f=-0.67) USER MOD Single : A 21 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.52) USER MOD Single : A 23 ASN : amide:sc= -4.89! C(o=-4.9!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 134:sc= -0.938! (180deg=-1.66!) USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= -2.7! (180deg=-2.82!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0071) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -144:sc= -0.0698 (180deg=-0.67) USER MOD Single : A 44 ASN : amide:sc= -0.158 K(o=-0.16,f=-0.68) USER MOD Single : A 46 GLN : amide:sc= -0.543 K(o=-0.54,f=-6.6!) USER MOD Single : A 52 CYS SG : rot -142:sc= -3.52! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -8.383 -6.102 12.929 1.00 1.00 N ATOM 2 CA ASP A 2 -7.406 -5.383 12.121 1.00 1.00 C ATOM 3 C ASP A 2 -8.070 -4.773 10.891 1.00 1.00 C ATOM 4 O ASP A 2 -7.467 -4.701 9.820 1.00 1.00 O ATOM 5 CB ASP A 2 -6.289 -6.332 11.683 1.00 1.00 C ATOM 6 CG ASP A 2 -5.472 -6.773 12.892 1.00 1.00 C ATOM 7 OD1 ASP A 2 -5.657 -6.192 13.949 1.00 1.00 O ATOM 8 OD2 ASP A 2 -4.676 -7.684 12.743 1.00 1.00 O ATOM 0 HA ASP A 2 -6.984 -4.581 12.726 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -6.715 -7.203 11.185 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -5.643 -5.836 10.959 1.00 1.00 H new ATOM 13 N LYS A 3 -9.314 -4.334 11.052 1.00 1.00 N ATOM 14 CA LYS A 3 -10.050 -3.732 9.946 1.00 1.00 C ATOM 15 C LYS A 3 -9.347 -2.469 9.461 1.00 1.00 C ATOM 16 O LYS A 3 -9.490 -2.074 8.304 1.00 1.00 O ATOM 17 CB LYS A 3 -11.473 -3.391 10.391 1.00 1.00 C ATOM 18 CG LYS A 3 -11.419 -2.473 11.614 1.00 1.00 C ATOM 19 CD LYS A 3 -12.842 -2.082 12.022 1.00 1.00 C ATOM 20 CE LYS A 3 -13.436 -3.175 12.912 1.00 1.00 C ATOM 21 NZ LYS A 3 -12.577 -3.356 14.117 1.00 1.00 N ATOM 0 H LYS A 3 -9.830 -4.383 11.930 1.00 1.00 H new ATOM 0 HA LYS A 3 -10.090 -4.449 9.126 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -12.012 -2.902 9.579 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -12.019 -4.303 10.632 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.918 -2.979 12.440 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -10.836 -1.580 11.387 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -12.831 -1.131 12.554 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -13.461 -1.944 11.135 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -14.449 -2.905 13.211 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -13.506 -4.111 12.358 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -13.163 -3.668 14.918 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -11.850 -4.073 13.920 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.118 -2.454 14.355 1.00 1.00 H new ATOM 35 N CYS A 4 -8.589 -1.840 10.353 1.00 1.00 N ATOM 36 CA CYS A 4 -7.871 -0.620 10.004 1.00 1.00 C ATOM 37 C CYS A 4 -7.050 -0.826 8.736 1.00 1.00 C ATOM 38 O CYS A 4 -6.740 0.128 8.022 1.00 1.00 O ATOM 39 CB CYS A 4 -6.945 -0.214 11.151 1.00 1.00 C ATOM 40 SG CYS A 4 -7.807 -0.429 12.729 1.00 1.00 S ATOM 0 H CYS A 4 -8.457 -2.152 11.315 1.00 1.00 H new ATOM 0 HA CYS A 4 -8.600 0.171 9.827 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -6.040 -0.821 11.134 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -6.635 0.824 11.032 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.359 0.437 13.589 1.00 1.00 H new ATOM 45 N LYS A 5 -6.696 -2.079 8.462 1.00 1.00 N ATOM 46 CA LYS A 5 -5.906 -2.397 7.278 1.00 1.00 C ATOM 47 C LYS A 5 -6.797 -2.864 6.129 1.00 1.00 C ATOM 48 O LYS A 5 -7.691 -3.688 6.318 1.00 1.00 O ATOM 49 CB LYS A 5 -4.894 -3.498 7.601 1.00 1.00 C ATOM 50 CG LYS A 5 -3.963 -3.032 8.720 1.00 1.00 C ATOM 51 CD LYS A 5 -2.808 -2.226 8.124 1.00 1.00 C ATOM 52 CE LYS A 5 -1.658 -3.169 7.767 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.658 -2.441 6.934 1.00 1.00 N ATOM 0 H LYS A 5 -6.942 -2.884 9.039 1.00 1.00 H new ATOM 0 HA LYS A 5 -5.385 -1.489 6.974 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.415 -4.406 7.903 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.314 -3.744 6.712 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.515 -2.422 9.435 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.576 -3.892 9.266 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.144 -1.692 7.235 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -2.468 -1.475 8.837 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.186 -3.544 8.675 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -2.038 -4.034 7.224 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -0.200 -3.107 6.280 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -1.137 -1.695 6.390 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 0.061 -2.012 7.551 1.00 1.00 H new ATOM 67 N LYS A 6 -6.536 -2.340 4.936 1.00 1.00 N ATOM 68 CA LYS A 6 -7.304 -2.718 3.757 1.00 1.00 C ATOM 69 C LYS A 6 -6.372 -2.840 2.558 1.00 1.00 C ATOM 70 O LYS A 6 -5.657 -1.898 2.218 1.00 1.00 O ATOM 71 CB LYS A 6 -8.394 -1.679 3.472 1.00 1.00 C ATOM 72 CG LYS A 6 -9.386 -1.650 4.638 1.00 1.00 C ATOM 73 CD LYS A 6 -10.649 -0.899 4.217 1.00 1.00 C ATOM 74 CE LYS A 6 -10.294 0.551 3.884 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.743 0.622 2.502 1.00 1.00 N ATOM 0 H LYS A 6 -5.801 -1.655 4.761 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.784 -3.679 3.941 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.947 -0.694 3.336 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.912 -1.924 2.545 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.639 -2.667 4.939 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.933 -1.164 5.502 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -11.100 -1.382 3.350 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.387 -0.929 5.019 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -11.179 1.182 3.967 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.564 0.931 4.598 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.715 0.771 2.546 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.943 -0.268 2.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -10.186 1.413 1.992 1.00 1.00 H new ATOM 89 N VAL A 7 -6.370 -4.012 1.934 1.00 1.00 N ATOM 90 CA VAL A 7 -5.510 -4.252 0.780 1.00 1.00 C ATOM 91 C VAL A 7 -6.171 -3.787 -0.516 1.00 1.00 C ATOM 92 O VAL A 7 -7.316 -4.137 -0.804 1.00 1.00 O ATOM 93 CB VAL A 7 -5.186 -5.743 0.678 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.138 -5.965 -0.414 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.638 -6.236 2.018 1.00 1.00 C ATOM 0 H VAL A 7 -6.950 -4.806 2.205 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.593 -3.679 0.921 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.092 -6.296 0.429 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -3.907 -7.028 -0.486 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.527 -5.612 -1.369 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.231 -5.413 -0.166 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.406 -7.299 1.948 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -3.732 -5.683 2.266 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.384 -6.078 2.797 1.00 1.00 H new ATOM 105 N TYR A 8 -5.431 -3.006 -1.298 1.00 1.00 N ATOM 106 CA TYR A 8 -5.943 -2.503 -2.567 1.00 1.00 C ATOM 107 C TYR A 8 -5.272 -3.224 -3.732 1.00 1.00 C ATOM 108 O TYR A 8 -4.382 -2.678 -4.384 1.00 1.00 O ATOM 109 CB TYR A 8 -5.687 -0.998 -2.680 1.00 1.00 C ATOM 110 CG TYR A 8 -6.763 -0.251 -1.927 1.00 1.00 C ATOM 111 CD1 TYR A 8 -7.943 0.126 -2.580 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.580 0.065 -0.575 1.00 1.00 C ATOM 113 CE1 TYR A 8 -8.939 0.818 -1.880 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.577 0.756 0.124 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.757 1.133 -0.529 1.00 1.00 C ATOM 116 OH TYR A 8 -9.739 1.814 0.161 1.00 1.00 O ATOM 0 H TYR A 8 -4.481 -2.710 -1.076 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.016 -2.688 -2.604 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.706 -0.753 -2.274 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.683 -0.696 -3.727 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.085 -0.117 -3.623 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.669 -0.224 -0.071 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.849 1.109 -2.384 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.436 0.998 1.167 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.616 1.595 -0.217 1.00 1.00 H new ATOM 126 N GLU A 9 -5.702 -4.455 -3.984 1.00 1.00 N ATOM 127 CA GLU A 9 -5.146 -5.240 -5.081 1.00 1.00 C ATOM 128 C GLU A 9 -5.430 -4.563 -6.415 1.00 1.00 C ATOM 129 O GLU A 9 -4.902 -4.964 -7.451 1.00 1.00 O ATOM 130 CB GLU A 9 -5.747 -6.646 -5.077 1.00 1.00 C ATOM 131 CG GLU A 9 -5.458 -7.317 -3.733 1.00 1.00 C ATOM 132 CD GLU A 9 -6.512 -6.912 -2.710 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.365 -6.111 -3.052 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.450 -7.409 -1.597 1.00 1.00 O ATOM 0 H GLU A 9 -6.429 -4.929 -3.448 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.067 -5.311 -4.944 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -6.822 -6.594 -5.247 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.324 -7.237 -5.890 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -5.453 -8.400 -3.852 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.468 -7.030 -3.380 1.00 1.00 H new ATOM 141 N ASN A 10 -6.263 -3.530 -6.380 1.00 1.00 N ATOM 142 CA ASN A 10 -6.605 -2.804 -7.592 1.00 1.00 C ATOM 143 C ASN A 10 -5.643 -1.643 -7.789 1.00 1.00 C ATOM 144 O ASN A 10 -5.938 -0.700 -8.524 1.00 1.00 O ATOM 145 CB ASN A 10 -8.039 -2.274 -7.504 1.00 1.00 C ATOM 146 CG ASN A 10 -8.922 -3.274 -6.765 1.00 1.00 C ATOM 147 OD1 ASN A 10 -8.784 -4.483 -6.952 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.825 -2.838 -5.928 1.00 1.00 N ATOM 0 H ASN A 10 -6.710 -3.180 -5.532 1.00 1.00 H new ATOM 0 HA ASN A 10 -6.529 -3.484 -8.441 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -8.050 -1.315 -6.986 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -8.433 -2.100 -8.505 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.418 -3.500 -5.427 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.937 -1.836 -5.775 1.00 1.00 H new ATOM 155 N TYR A 11 -4.492 -1.708 -7.120 1.00 1.00 N ATOM 156 CA TYR A 11 -3.513 -0.634 -7.248 1.00 1.00 C ATOM 157 C TYR A 11 -2.075 -1.104 -7.002 1.00 1.00 C ATOM 158 O TYR A 11 -1.289 -0.392 -6.378 1.00 1.00 O ATOM 159 CB TYR A 11 -3.856 0.494 -6.267 1.00 1.00 C ATOM 160 CG TYR A 11 -5.056 1.255 -6.779 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.349 0.831 -6.447 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.877 2.387 -7.586 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.461 1.538 -6.921 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.990 3.093 -8.059 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.282 2.669 -7.726 1.00 1.00 C ATOM 166 OH TYR A 11 -8.379 3.365 -8.192 1.00 1.00 O ATOM 0 H TYR A 11 -4.221 -2.472 -6.501 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.563 -0.278 -8.277 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.067 0.081 -5.280 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.005 1.166 -6.156 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.488 -0.041 -5.825 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.881 2.715 -7.843 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.458 1.210 -6.665 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.852 3.965 -8.681 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.079 4.124 -8.735 1.00 1.00 H new ATOM 176 N PRO A 12 -1.704 -2.258 -7.494 1.00 1.00 N ATOM 177 CA PRO A 12 -0.313 -2.776 -7.397 1.00 1.00 C ATOM 178 C PRO A 12 0.507 -2.267 -8.578 1.00 1.00 C ATOM 179 O PRO A 12 0.187 -2.562 -9.729 1.00 1.00 O ATOM 180 CB PRO A 12 -0.491 -4.305 -7.459 1.00 1.00 C ATOM 181 CG PRO A 12 -1.969 -4.544 -7.621 1.00 1.00 C ATOM 182 CD PRO A 12 -2.549 -3.252 -8.199 1.00 1.00 C ATOM 0 HA PRO A 12 0.212 -2.458 -6.496 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.067 -4.729 -8.294 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.116 -4.779 -6.552 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.156 -5.387 -8.286 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -2.432 -4.784 -6.664 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.444 -3.195 -9.282 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.609 -3.133 -7.975 1.00 1.00 H new ATOM 190 N VAL A 13 1.539 -1.480 -8.299 1.00 1.00 N ATOM 191 CA VAL A 13 2.347 -0.905 -9.371 1.00 1.00 C ATOM 192 C VAL A 13 3.836 -1.039 -9.082 1.00 1.00 C ATOM 193 O VAL A 13 4.273 -0.901 -7.940 1.00 1.00 O ATOM 194 CB VAL A 13 2.008 0.577 -9.524 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.524 1.092 -10.867 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.491 0.764 -9.453 1.00 1.00 C ATOM 0 H VAL A 13 1.834 -1.227 -7.356 1.00 1.00 H new ATOM 0 HA VAL A 13 2.121 -1.449 -10.288 1.00 1.00 H new ATOM 0 HB VAL A 13 2.483 1.138 -8.719 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.279 2.149 -10.970 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.605 0.964 -10.915 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.056 0.531 -11.676 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.249 1.821 -9.562 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.017 0.199 -10.255 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.125 0.406 -8.491 1.00 1.00 H new ATOM 206 N SER A 14 4.617 -1.289 -10.129 1.00 1.00 N ATOM 207 CA SER A 14 6.059 -1.404 -9.973 1.00 1.00 C ATOM 208 C SER A 14 6.582 -0.183 -9.229 1.00 1.00 C ATOM 209 O SER A 14 7.528 -0.270 -8.447 1.00 1.00 O ATOM 210 CB SER A 14 6.730 -1.506 -11.343 1.00 1.00 C ATOM 211 OG SER A 14 6.141 -2.571 -12.078 1.00 1.00 O ATOM 0 H SER A 14 4.279 -1.414 -11.083 1.00 1.00 H new ATOM 0 HA SER A 14 6.290 -2.305 -9.404 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.617 -0.568 -11.887 1.00 1.00 H new ATOM 0 HB3 SER A 14 7.800 -1.679 -11.225 1.00 1.00 H new ATOM 0 HG SER A 14 6.568 -2.637 -12.957 1.00 1.00 H new ATOM 217 N LYS A 15 5.943 0.959 -9.474 1.00 1.00 N ATOM 218 CA LYS A 15 6.326 2.201 -8.815 1.00 1.00 C ATOM 219 C LYS A 15 6.202 2.048 -7.304 1.00 1.00 C ATOM 220 O LYS A 15 6.897 2.719 -6.542 1.00 1.00 O ATOM 221 CB LYS A 15 5.427 3.348 -9.288 1.00 1.00 C ATOM 222 CG LYS A 15 5.705 3.645 -10.764 1.00 1.00 C ATOM 223 CD LYS A 15 5.095 5.000 -11.136 1.00 1.00 C ATOM 224 CE LYS A 15 3.578 4.857 -11.280 1.00 1.00 C ATOM 225 NZ LYS A 15 3.271 3.826 -12.312 1.00 1.00 N ATOM 0 H LYS A 15 5.160 1.048 -10.122 1.00 1.00 H new ATOM 0 HA LYS A 15 7.361 2.428 -9.071 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.379 3.082 -9.152 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.610 4.239 -8.687 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.779 3.655 -10.948 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.282 2.859 -11.390 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.330 5.739 -10.370 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.527 5.361 -12.070 1.00 1.00 H new ATOM 0 HE2 LYS A 15 3.137 4.573 -10.325 1.00 1.00 H new ATOM 0 HE3 LYS A 15 3.137 5.813 -11.563 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 2.241 3.705 -12.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 3.650 4.131 -13.231 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.708 2.922 -12.040 1.00 1.00 H new ATOM 239 N CYS A 16 5.311 1.157 -6.879 1.00 1.00 N ATOM 240 CA CYS A 16 5.108 0.916 -5.456 1.00 1.00 C ATOM 241 C CYS A 16 6.380 0.355 -4.831 1.00 1.00 C ATOM 242 O CYS A 16 6.610 0.504 -3.631 1.00 1.00 O ATOM 243 CB CYS A 16 3.949 -0.061 -5.249 1.00 1.00 C ATOM 244 SG CYS A 16 2.485 0.551 -6.120 1.00 1.00 S ATOM 0 H CYS A 16 4.723 0.595 -7.494 1.00 1.00 H new ATOM 0 HA CYS A 16 4.865 1.862 -4.972 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.221 -1.049 -5.621 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.735 -0.169 -4.186 1.00 1.00 H new ATOM 0 HG CYS A 16 1.416 0.223 -5.456 1.00 1.00 H new ATOM 249 N GLN A 17 7.206 -0.284 -5.652 1.00 1.00 N ATOM 250 CA GLN A 17 8.459 -0.847 -5.167 1.00 1.00 C ATOM 251 C GLN A 17 9.156 0.153 -4.251 1.00 1.00 C ATOM 252 O GLN A 17 10.067 -0.201 -3.503 1.00 1.00 O ATOM 253 CB GLN A 17 9.372 -1.190 -6.347 1.00 1.00 C ATOM 254 CG GLN A 17 9.887 0.101 -6.984 1.00 1.00 C ATOM 255 CD GLN A 17 10.466 -0.191 -8.364 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.908 -0.990 -9.116 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.559 0.412 -8.743 1.00 1.00 N ATOM 0 H GLN A 17 7.032 -0.424 -6.647 1.00 1.00 H new ATOM 0 HA GLN A 17 8.244 -1.757 -4.607 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.209 -1.800 -6.008 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.826 -1.779 -7.084 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.075 0.824 -7.067 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.650 0.550 -6.348 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.019 1.074 -8.118 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.953 0.222 -9.664 1.00 1.00 H new ATOM 266 N LEU A 18 8.712 1.406 -4.316 1.00 1.00 N ATOM 267 CA LEU A 18 9.282 2.457 -3.480 1.00 1.00 C ATOM 268 C LEU A 18 8.368 2.744 -2.296 1.00 1.00 C ATOM 269 O LEU A 18 7.335 3.397 -2.443 1.00 1.00 O ATOM 270 CB LEU A 18 9.471 3.737 -4.300 1.00 1.00 C ATOM 271 CG LEU A 18 10.374 3.451 -5.501 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.542 4.728 -6.327 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.743 2.981 -5.007 1.00 1.00 C ATOM 0 H LEU A 18 7.963 1.716 -4.936 1.00 1.00 H new ATOM 0 HA LEU A 18 10.250 2.118 -3.111 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.504 4.109 -4.640 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.912 4.517 -3.679 1.00 1.00 H new ATOM 0 HG LEU A 18 9.923 2.674 -6.119 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.185 4.525 -7.183 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.567 5.065 -6.678 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.994 5.504 -5.709 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.388 2.777 -5.862 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.194 3.758 -4.390 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.625 2.072 -4.417 1.00 1.00 H new ATOM 285 N ALA A 19 8.749 2.250 -1.123 1.00 1.00 N ATOM 286 CA ALA A 19 7.955 2.468 0.079 1.00 1.00 C ATOM 287 C ALA A 19 7.529 3.928 0.178 1.00 1.00 C ATOM 288 O ALA A 19 6.623 4.270 0.937 1.00 1.00 O ATOM 289 CB ALA A 19 8.762 2.080 1.318 1.00 1.00 C ATOM 0 H ALA A 19 9.596 1.700 -0.980 1.00 1.00 H new ATOM 0 HA ALA A 19 7.063 1.844 0.022 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.160 2.247 2.211 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.038 1.027 1.258 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.664 2.689 1.370 1.00 1.00 H new ATOM 295 N ASN A 20 8.184 4.783 -0.600 1.00 1.00 N ATOM 296 CA ASN A 20 7.862 6.205 -0.591 1.00 1.00 C ATOM 297 C ASN A 20 6.629 6.464 -1.449 1.00 1.00 C ATOM 298 O ASN A 20 5.698 7.151 -1.027 1.00 1.00 O ATOM 299 CB ASN A 20 9.046 7.014 -1.128 1.00 1.00 C ATOM 300 CG ASN A 20 10.239 6.876 -0.187 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.078 6.915 1.032 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.434 6.713 -0.686 1.00 1.00 N ATOM 0 H ASN A 20 8.934 4.520 -1.239 1.00 1.00 H new ATOM 0 HA ASN A 20 7.656 6.514 0.434 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.315 6.663 -2.124 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.767 8.063 -1.224 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.237 6.618 -0.065 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.564 6.681 -1.697 1.00 1.00 H new ATOM 309 N GLN A 21 6.627 5.900 -2.651 1.00 1.00 N ATOM 310 CA GLN A 21 5.495 6.052 -3.557 1.00 1.00 C ATOM 311 C GLN A 21 4.235 5.457 -2.936 1.00 1.00 C ATOM 312 O GLN A 21 3.139 5.998 -3.084 1.00 1.00 O ATOM 313 CB GLN A 21 5.791 5.340 -4.879 1.00 1.00 C ATOM 314 CG GLN A 21 6.904 6.078 -5.623 1.00 1.00 C ATOM 315 CD GLN A 21 6.377 7.403 -6.165 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.217 7.493 -6.565 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.167 8.441 -6.200 1.00 1.00 N ATOM 0 H GLN A 21 7.393 5.336 -3.020 1.00 1.00 H new ATOM 0 HA GLN A 21 5.336 7.115 -3.739 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.089 4.309 -4.689 1.00 1.00 H new ATOM 0 HB3 GLN A 21 4.891 5.304 -5.493 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.744 6.258 -4.952 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.276 5.462 -6.442 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.128 8.362 -5.867 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.824 9.331 -6.560 1.00 1.00 H new ATOM 326 N CYS A 22 4.404 4.333 -2.248 1.00 1.00 N ATOM 327 CA CYS A 22 3.279 3.637 -1.628 1.00 1.00 C ATOM 328 C CYS A 22 2.472 4.564 -0.722 1.00 1.00 C ATOM 329 O CYS A 22 1.275 4.760 -0.931 1.00 1.00 O ATOM 330 CB CYS A 22 3.794 2.459 -0.803 1.00 1.00 C ATOM 331 SG CYS A 22 4.935 1.476 -1.807 1.00 1.00 S ATOM 0 H CYS A 22 5.308 3.883 -2.105 1.00 1.00 H new ATOM 0 HA CYS A 22 2.627 3.285 -2.427 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.299 2.821 0.092 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.960 1.841 -0.470 1.00 1.00 H new ATOM 0 HG CYS A 22 4.305 0.453 -2.304 1.00 1.00 H new ATOM 336 N ASN A 23 3.127 5.112 0.296 1.00 1.00 N ATOM 337 CA ASN A 23 2.441 5.966 1.261 1.00 1.00 C ATOM 338 C ASN A 23 1.982 7.278 0.625 1.00 1.00 C ATOM 339 O ASN A 23 0.872 7.744 0.883 1.00 1.00 O ATOM 340 CB ASN A 23 3.364 6.263 2.442 1.00 1.00 C ATOM 341 CG ASN A 23 4.403 7.310 2.052 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.992 7.230 0.974 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.666 8.291 2.872 1.00 1.00 N ATOM 0 H ASN A 23 4.123 4.982 0.474 1.00 1.00 H new ATOM 0 HA ASN A 23 1.557 5.432 1.609 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.778 6.620 3.289 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.862 5.348 2.762 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.361 8.994 2.620 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.176 8.355 3.765 1.00 1.00 H new ATOM 350 N TYR A 24 2.836 7.872 -0.200 1.00 1.00 N ATOM 351 CA TYR A 24 2.493 9.128 -0.860 1.00 1.00 C ATOM 352 C TYR A 24 1.331 8.932 -1.830 1.00 1.00 C ATOM 353 O TYR A 24 0.327 9.639 -1.762 1.00 1.00 O ATOM 354 CB TYR A 24 3.703 9.664 -1.621 1.00 1.00 C ATOM 355 CG TYR A 24 4.447 10.653 -0.754 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.107 12.010 -0.792 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.476 10.211 0.087 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.796 12.927 0.013 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.164 11.127 0.891 1.00 1.00 C ATOM 360 CZ TYR A 24 5.824 12.485 0.854 1.00 1.00 C ATOM 361 OH TYR A 24 6.502 13.388 1.647 1.00 1.00 O ATOM 0 H TYR A 24 3.762 7.510 -0.427 1.00 1.00 H new ATOM 0 HA TYR A 24 2.194 9.844 -0.094 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.362 8.843 -1.902 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.381 10.144 -2.545 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.314 12.350 -1.441 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.738 9.164 0.115 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.534 13.974 -0.015 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.957 10.786 1.540 1.00 1.00 H new ATOM 0 HH TYR A 24 7.183 12.917 2.170 1.00 1.00 H new ATOM 371 N ASP A 25 1.480 7.969 -2.734 1.00 1.00 N ATOM 372 CA ASP A 25 0.442 7.692 -3.721 1.00 1.00 C ATOM 373 C ASP A 25 -0.855 7.249 -3.046 1.00 1.00 C ATOM 374 O ASP A 25 -1.938 7.711 -3.403 1.00 1.00 O ATOM 375 CB ASP A 25 0.916 6.599 -4.678 1.00 1.00 C ATOM 376 CG ASP A 25 2.170 7.058 -5.413 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.474 8.237 -5.347 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.807 6.223 -6.032 1.00 1.00 O ATOM 0 H ASP A 25 2.303 7.371 -2.804 1.00 1.00 H new ATOM 0 HA ASP A 25 0.247 8.610 -4.275 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.124 5.684 -4.124 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.129 6.366 -5.395 1.00 1.00 H new ATOM 383 N CYS A 26 -0.739 6.354 -2.071 1.00 1.00 N ATOM 384 CA CYS A 26 -1.913 5.872 -1.355 1.00 1.00 C ATOM 385 C CYS A 26 -2.667 7.040 -0.725 1.00 1.00 C ATOM 386 O CYS A 26 -3.893 7.112 -0.800 1.00 1.00 O ATOM 387 CB CYS A 26 -1.492 4.877 -0.271 1.00 1.00 C ATOM 388 SG CYS A 26 -0.989 3.320 -1.045 1.00 1.00 S ATOM 0 H CYS A 26 0.146 5.952 -1.761 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.573 5.371 -2.063 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.669 5.287 0.314 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.318 4.703 0.419 1.00 1.00 H new ATOM 0 HG CYS A 26 0.287 3.350 -1.292 1.00 1.00 H new ATOM 393 N LYS A 27 -1.925 7.955 -0.111 1.00 1.00 N ATOM 394 CA LYS A 27 -2.534 9.128 0.501 1.00 1.00 C ATOM 395 C LYS A 27 -3.354 9.890 -0.534 1.00 1.00 C ATOM 396 O LYS A 27 -4.446 10.376 -0.247 1.00 1.00 O ATOM 397 CB LYS A 27 -1.446 10.041 1.074 1.00 1.00 C ATOM 398 CG LYS A 27 -0.949 9.473 2.404 1.00 1.00 C ATOM 399 CD LYS A 27 0.413 10.083 2.744 1.00 1.00 C ATOM 400 CE LYS A 27 0.861 9.597 4.123 1.00 1.00 C ATOM 401 NZ LYS A 27 -0.146 10.003 5.144 1.00 1.00 N ATOM 0 H LYS A 27 -0.910 7.908 -0.025 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.191 8.805 1.308 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.618 10.123 0.370 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.841 11.046 1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.665 9.693 3.196 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.867 8.388 2.340 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.148 9.800 1.991 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.349 11.171 2.734 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.974 8.513 4.119 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.835 10.018 4.370 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.353 9.197 5.767 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.231 10.790 5.710 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.020 10.306 4.668 1.00 1.00 H new ATOM 415 N LEU A 28 -2.808 9.988 -1.742 1.00 1.00 N ATOM 416 CA LEU A 28 -3.487 10.679 -2.834 1.00 1.00 C ATOM 417 C LEU A 28 -4.687 9.879 -3.331 1.00 1.00 C ATOM 418 O LEU A 28 -5.723 10.446 -3.675 1.00 1.00 O ATOM 419 CB LEU A 28 -2.517 10.879 -4.002 1.00 1.00 C ATOM 420 CG LEU A 28 -1.360 11.778 -3.560 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.311 11.840 -4.672 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.886 13.188 -3.278 1.00 1.00 C ATOM 0 H LEU A 28 -1.899 9.598 -1.990 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.833 11.641 -2.456 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.134 9.916 -4.339 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.038 11.329 -4.848 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.909 11.371 -2.655 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.514 12.480 -4.359 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.065 10.837 -4.874 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.763 12.247 -5.576 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.062 13.828 -2.963 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.337 13.596 -4.183 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.635 13.146 -2.487 1.00 1.00 H new ATOM 434 N ASP A 29 -4.526 8.561 -3.401 1.00 1.00 N ATOM 435 CA ASP A 29 -5.590 7.698 -3.906 1.00 1.00 C ATOM 436 C ASP A 29 -6.412 7.045 -2.794 1.00 1.00 C ATOM 437 O ASP A 29 -7.627 7.229 -2.725 1.00 1.00 O ATOM 438 CB ASP A 29 -4.979 6.595 -4.771 1.00 1.00 C ATOM 439 CG ASP A 29 -4.325 7.200 -6.008 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.621 8.344 -6.310 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.539 6.510 -6.636 1.00 1.00 O ATOM 0 H ASP A 29 -3.678 8.070 -3.118 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.262 8.332 -4.483 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.240 6.038 -4.195 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.751 5.886 -5.069 1.00 1.00 H new ATOM 446 N LYS A 30 -5.761 6.241 -1.961 1.00 1.00 N ATOM 447 CA LYS A 30 -6.475 5.522 -0.907 1.00 1.00 C ATOM 448 C LYS A 30 -6.540 6.299 0.406 1.00 1.00 C ATOM 449 O LYS A 30 -7.080 5.806 1.396 1.00 1.00 O ATOM 450 CB LYS A 30 -5.796 4.173 -0.678 1.00 1.00 C ATOM 451 CG LYS A 30 -5.520 3.518 -2.033 1.00 1.00 C ATOM 452 CD LYS A 30 -6.823 3.421 -2.830 1.00 1.00 C ATOM 453 CE LYS A 30 -6.625 2.473 -4.015 1.00 1.00 C ATOM 454 NZ LYS A 30 -5.801 3.147 -5.059 1.00 1.00 N ATOM 0 H LYS A 30 -4.756 6.071 -1.991 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.504 5.386 -1.241 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.864 4.309 -0.129 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.433 3.529 -0.071 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.785 4.101 -2.588 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.095 2.525 -1.889 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.627 3.058 -2.190 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.119 4.408 -3.185 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.134 1.558 -3.684 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.591 2.185 -4.429 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -5.902 2.641 -5.962 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -6.123 4.129 -5.175 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -4.802 3.142 -4.770 1.00 1.00 H new ATOM 468 N HIS A 31 -6.014 7.515 0.411 1.00 1.00 N ATOM 469 CA HIS A 31 -6.049 8.341 1.615 1.00 1.00 C ATOM 470 C HIS A 31 -5.450 7.601 2.811 1.00 1.00 C ATOM 471 O HIS A 31 -5.718 7.950 3.962 1.00 1.00 O ATOM 472 CB HIS A 31 -7.496 8.721 1.928 1.00 1.00 C ATOM 473 CG HIS A 31 -8.160 9.244 0.682 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.201 8.571 0.061 1.00 1.00 N ATOM 475 CD2 HIS A 31 -7.941 10.372 -0.072 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.566 9.293 -1.016 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.830 10.400 -1.142 1.00 1.00 N ATOM 0 H HIS A 31 -5.562 7.950 -0.393 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.455 9.237 1.433 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.038 7.853 2.304 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.523 9.478 2.712 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.193 11.123 0.135 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.357 9.011 -1.695 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -8.904 11.113 -1.867 1.00 1.00 H new ATOM 485 N ALA A 32 -4.633 6.589 2.538 1.00 1.00 N ATOM 486 CA ALA A 32 -3.998 5.830 3.609 1.00 1.00 C ATOM 487 C ALA A 32 -3.089 6.744 4.422 1.00 1.00 C ATOM 488 O ALA A 32 -2.597 7.749 3.911 1.00 1.00 O ATOM 489 CB ALA A 32 -3.182 4.675 3.027 1.00 1.00 C ATOM 0 H ALA A 32 -4.397 6.278 1.596 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.773 5.423 4.258 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.713 4.116 3.837 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.839 4.013 2.463 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.411 5.071 2.366 1.00 1.00 H new ATOM 495 N ARG A 33 -2.869 6.398 5.686 1.00 1.00 N ATOM 496 CA ARG A 33 -2.022 7.217 6.549 1.00 1.00 C ATOM 497 C ARG A 33 -0.543 6.967 6.275 1.00 1.00 C ATOM 498 O ARG A 33 0.260 7.900 6.264 1.00 1.00 O ATOM 499 CB ARG A 33 -2.313 6.912 8.017 1.00 1.00 C ATOM 500 CG ARG A 33 -3.806 7.107 8.291 1.00 1.00 C ATOM 501 CD ARG A 33 -4.119 8.602 8.371 1.00 1.00 C ATOM 502 NE ARG A 33 -5.454 8.811 8.920 1.00 1.00 N ATOM 503 CZ ARG A 33 -5.712 8.583 10.204 1.00 1.00 C ATOM 504 NH1 ARG A 33 -4.762 8.163 10.995 1.00 1.00 N ATOM 505 NH2 ARG A 33 -6.914 8.777 10.672 1.00 1.00 N ATOM 0 H ARG A 33 -3.259 5.568 6.132 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.247 8.261 6.334 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.020 5.889 8.252 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.725 7.568 8.659 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.395 6.643 7.500 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.082 6.616 9.224 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.379 9.102 8.996 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.053 9.048 7.379 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.202 9.138 8.308 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.823 8.010 10.628 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -4.959 7.988 11.980 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.656 9.104 10.053 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.112 8.602 11.657 1.00 1.00 H new ATOM 519 N SER A 34 -0.185 5.703 6.076 1.00 1.00 N ATOM 520 CA SER A 34 1.208 5.348 5.830 1.00 1.00 C ATOM 521 C SER A 34 1.359 4.478 4.583 1.00 1.00 C ATOM 522 O SER A 34 2.475 4.146 4.182 1.00 1.00 O ATOM 523 CB SER A 34 1.758 4.598 7.039 1.00 1.00 C ATOM 524 OG SER A 34 3.176 4.667 7.032 1.00 1.00 O ATOM 0 H SER A 34 -0.832 4.915 6.080 1.00 1.00 H new ATOM 0 HA SER A 34 1.767 6.270 5.666 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.366 5.032 7.959 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.433 3.558 7.014 1.00 1.00 H new ATOM 0 HG SER A 34 3.536 3.951 6.467 1.00 1.00 H new ATOM 530 N GLY A 35 0.240 4.111 3.972 1.00 1.00 N ATOM 531 CA GLY A 35 0.278 3.268 2.783 1.00 1.00 C ATOM 532 C GLY A 35 1.577 2.467 2.721 1.00 1.00 C ATOM 533 O GLY A 35 2.627 3.000 2.364 1.00 1.00 O ATOM 0 H GLY A 35 -0.696 4.380 4.275 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.573 2.587 2.788 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.185 3.887 1.891 1.00 1.00 H new ATOM 537 N GLU A 36 1.495 1.186 3.064 1.00 1.00 N ATOM 538 CA GLU A 36 2.671 0.321 3.048 1.00 1.00 C ATOM 539 C GLU A 36 2.466 -0.819 2.057 1.00 1.00 C ATOM 540 O GLU A 36 1.403 -1.439 2.020 1.00 1.00 O ATOM 541 CB GLU A 36 2.935 -0.243 4.446 1.00 1.00 C ATOM 542 CG GLU A 36 3.269 0.902 5.404 1.00 1.00 C ATOM 543 CD GLU A 36 4.594 1.544 5.008 1.00 1.00 C ATOM 544 OE1 GLU A 36 5.328 0.926 4.255 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.855 2.646 5.462 1.00 1.00 O ATOM 0 H GLU A 36 0.633 0.725 3.355 1.00 1.00 H new ATOM 0 HA GLU A 36 3.534 0.910 2.739 1.00 1.00 H new ATOM 0 HB2 GLU A 36 2.059 -0.785 4.802 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.759 -0.955 4.413 1.00 1.00 H new ATOM 0 HG2 GLU A 36 2.474 1.647 5.384 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.328 0.527 6.426 1.00 1.00 H new ATOM 552 N CYS A 37 3.486 -1.084 1.247 1.00 1.00 N ATOM 553 CA CYS A 37 3.402 -2.143 0.247 1.00 1.00 C ATOM 554 C CYS A 37 4.256 -3.347 0.636 1.00 1.00 C ATOM 555 O CYS A 37 5.342 -3.199 1.197 1.00 1.00 O ATOM 556 CB CYS A 37 3.871 -1.609 -1.104 1.00 1.00 C ATOM 557 SG CYS A 37 2.621 -0.489 -1.782 1.00 1.00 S ATOM 0 H CYS A 37 4.375 -0.584 1.263 1.00 1.00 H new ATOM 0 HA CYS A 37 2.363 -2.466 0.185 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.820 -1.085 -0.990 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.045 -2.436 -1.793 1.00 1.00 H new ATOM 0 HG CYS A 37 3.035 0.739 -1.675 1.00 1.00 H new ATOM 562 N PHE A 38 3.759 -4.540 0.323 1.00 1.00 N ATOM 563 CA PHE A 38 4.482 -5.769 0.632 1.00 1.00 C ATOM 564 C PHE A 38 4.505 -6.688 -0.583 1.00 1.00 C ATOM 565 O PHE A 38 3.733 -6.507 -1.525 1.00 1.00 O ATOM 566 CB PHE A 38 3.820 -6.493 1.806 1.00 1.00 C ATOM 567 CG PHE A 38 3.817 -5.592 3.017 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.820 -4.620 3.162 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.809 -5.730 3.995 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.818 -3.785 4.285 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.805 -4.895 5.117 1.00 1.00 C ATOM 572 CZ PHE A 38 3.810 -3.922 5.263 1.00 1.00 C ATOM 0 H PHE A 38 2.862 -4.682 -0.142 1.00 1.00 H new ATOM 0 HA PHE A 38 5.505 -5.507 0.903 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.799 -6.773 1.545 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.357 -7.415 2.027 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.054 -4.515 2.408 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.577 -6.481 3.883 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.050 -3.034 4.397 1.00 1.00 H new ATOM 0 HE2 PHE A 38 5.571 -5.001 5.871 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.807 -3.277 6.129 1.00 1.00 H new ATOM 582 N TYR A 39 5.393 -7.675 -0.557 1.00 1.00 N ATOM 583 CA TYR A 39 5.503 -8.620 -1.664 1.00 1.00 C ATOM 584 C TYR A 39 4.583 -9.813 -1.437 1.00 1.00 C ATOM 585 O TYR A 39 4.587 -10.417 -0.365 1.00 1.00 O ATOM 586 CB TYR A 39 6.949 -9.104 -1.797 1.00 1.00 C ATOM 587 CG TYR A 39 7.874 -7.914 -1.876 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.307 -7.285 -0.702 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.298 -7.439 -3.122 1.00 1.00 C ATOM 590 CE1 TYR A 39 9.165 -6.181 -0.775 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.157 -6.335 -3.195 1.00 1.00 C ATOM 592 CZ TYR A 39 9.590 -5.706 -2.021 1.00 1.00 C ATOM 593 OH TYR A 39 10.435 -4.618 -2.094 1.00 1.00 O ATOM 0 H TYR A 39 6.043 -7.842 0.211 1.00 1.00 H new ATOM 0 HA TYR A 39 5.206 -8.114 -2.583 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.215 -9.728 -0.944 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.056 -9.721 -2.689 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.979 -7.651 0.260 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.963 -7.923 -4.027 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.499 -5.696 0.130 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.485 -5.969 -4.157 1.00 1.00 H new ATOM 0 HH TYR A 39 10.633 -4.420 -3.033 1.00 1.00 H new ATOM 603 N ASP A 40 3.794 -10.149 -2.454 1.00 1.00 N ATOM 604 CA ASP A 40 2.873 -11.275 -2.354 1.00 1.00 C ATOM 605 C ASP A 40 3.460 -12.508 -3.035 1.00 1.00 C ATOM 606 O ASP A 40 4.586 -12.477 -3.533 1.00 1.00 O ATOM 607 CB ASP A 40 1.538 -10.918 -3.007 1.00 1.00 C ATOM 608 CG ASP A 40 1.745 -10.628 -4.490 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.806 -10.954 -4.995 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.838 -10.086 -5.100 1.00 1.00 O ATOM 0 H ASP A 40 3.774 -9.661 -3.350 1.00 1.00 H new ATOM 0 HA ASP A 40 2.713 -11.497 -1.299 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.832 -11.739 -2.883 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.104 -10.048 -2.515 1.00 1.00 H new ATOM 615 N GLU A 41 2.690 -13.591 -3.053 1.00 1.00 N ATOM 616 CA GLU A 41 3.144 -14.828 -3.674 1.00 1.00 C ATOM 617 C GLU A 41 3.337 -14.634 -5.175 1.00 1.00 C ATOM 618 O GLU A 41 4.189 -15.275 -5.789 1.00 1.00 O ATOM 619 CB GLU A 41 2.124 -15.942 -3.429 1.00 1.00 C ATOM 620 CG GLU A 41 2.008 -16.209 -1.928 1.00 1.00 C ATOM 621 CD GLU A 41 3.320 -16.777 -1.397 1.00 1.00 C ATOM 622 OE1 GLU A 41 4.114 -17.233 -2.203 1.00 1.00 O ATOM 623 OE2 GLU A 41 3.513 -16.747 -0.193 1.00 1.00 O ATOM 0 H GLU A 41 1.755 -13.637 -2.647 1.00 1.00 H new ATOM 0 HA GLU A 41 4.099 -15.106 -3.228 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.153 -15.656 -3.834 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.431 -16.850 -3.948 1.00 1.00 H new ATOM 0 HG2 GLU A 41 1.763 -15.285 -1.404 1.00 1.00 H new ATOM 0 HG3 GLU A 41 1.195 -16.909 -1.736 1.00 1.00 H new ATOM 630 N LYS A 42 2.538 -13.744 -5.757 1.00 1.00 N ATOM 631 CA LYS A 42 2.627 -13.473 -7.188 1.00 1.00 C ATOM 632 C LYS A 42 3.789 -12.529 -7.484 1.00 1.00 C ATOM 633 O LYS A 42 3.922 -12.024 -8.599 1.00 1.00 O ATOM 634 CB LYS A 42 1.323 -12.842 -7.681 1.00 1.00 C ATOM 635 CG LYS A 42 0.146 -13.748 -7.321 1.00 1.00 C ATOM 636 CD LYS A 42 -1.143 -13.164 -7.901 1.00 1.00 C ATOM 637 CE LYS A 42 -2.339 -13.994 -7.430 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.133 -15.421 -7.806 1.00 1.00 N ATOM 0 H LYS A 42 1.828 -13.203 -5.265 1.00 1.00 H new ATOM 0 HA LYS A 42 2.796 -14.417 -7.707 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.190 -11.859 -7.229 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.364 -12.694 -8.760 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.312 -14.751 -7.714 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.061 -13.839 -6.238 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.259 -12.127 -7.584 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.095 -13.161 -8.990 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.454 -13.905 -6.350 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -3.257 -13.617 -7.881 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.045 -15.846 -8.067 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.481 -15.476 -8.614 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -1.729 -15.938 -6.999 1.00 1.00 H new ATOM 652 N ARG A 43 4.623 -12.292 -6.478 1.00 1.00 N ATOM 653 CA ARG A 43 5.764 -11.399 -6.638 1.00 1.00 C ATOM 654 C ARG A 43 5.290 -9.993 -6.993 1.00 1.00 C ATOM 655 O ARG A 43 6.066 -9.169 -7.478 1.00 1.00 O ATOM 656 CB ARG A 43 6.695 -11.924 -7.734 1.00 1.00 C ATOM 657 CG ARG A 43 6.877 -13.434 -7.568 1.00 1.00 C ATOM 658 CD ARG A 43 7.356 -13.738 -6.148 1.00 1.00 C ATOM 659 NE ARG A 43 8.270 -12.697 -5.689 1.00 1.00 N ATOM 660 CZ ARG A 43 9.572 -12.763 -5.947 1.00 1.00 C ATOM 661 NH1 ARG A 43 10.053 -13.768 -6.625 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.369 -11.820 -5.523 1.00 1.00 N ATOM 0 H ARG A 43 4.532 -12.703 -5.549 1.00 1.00 H new ATOM 0 HA ARG A 43 6.309 -11.361 -5.695 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.278 -11.703 -8.717 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.661 -11.422 -7.677 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.936 -13.948 -7.763 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.600 -13.806 -8.294 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.501 -13.804 -5.475 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.856 -14.706 -6.125 1.00 1.00 H new ATOM 0 HE ARG A 43 7.903 -11.905 -5.161 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.430 -14.504 -6.958 1.00 1.00 H new ATOM 0 HH12 ARG A 43 11.052 -13.818 -6.823 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.992 -11.033 -4.994 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.368 -11.870 -5.721 1.00 1.00 H new ATOM 676 N ASN A 44 4.011 -9.728 -6.747 1.00 1.00 N ATOM 677 CA ASN A 44 3.444 -8.416 -7.033 1.00 1.00 C ATOM 678 C ASN A 44 3.422 -7.564 -5.769 1.00 1.00 C ATOM 679 O ASN A 44 3.333 -8.088 -4.658 1.00 1.00 O ATOM 680 CB ASN A 44 2.019 -8.569 -7.577 1.00 1.00 C ATOM 681 CG ASN A 44 1.911 -7.909 -8.947 1.00 1.00 C ATOM 682 OD1 ASN A 44 2.819 -8.031 -9.770 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.849 -7.212 -9.243 1.00 1.00 N ATOM 0 H ASN A 44 3.352 -10.399 -6.353 1.00 1.00 H new ATOM 0 HA ASN A 44 4.064 -7.923 -7.782 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.761 -9.625 -7.652 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.307 -8.115 -6.888 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.770 -6.767 -10.157 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.098 -7.112 -8.560 1.00 1.00 H new ATOM 690 N LEU A 45 3.507 -6.250 -5.944 1.00 1.00 N ATOM 691 CA LEU A 45 3.499 -5.337 -4.808 1.00 1.00 C ATOM 692 C LEU A 45 2.070 -4.964 -4.422 1.00 1.00 C ATOM 693 O LEU A 45 1.413 -4.184 -5.113 1.00 1.00 O ATOM 694 CB LEU A 45 4.285 -4.070 -5.152 1.00 1.00 C ATOM 695 CG LEU A 45 5.619 -4.457 -5.794 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.386 -3.192 -6.185 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.450 -5.266 -4.796 1.00 1.00 C ATOM 0 H LEU A 45 3.582 -5.796 -6.854 1.00 1.00 H new ATOM 0 HA LEU A 45 3.968 -5.839 -3.962 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.708 -3.445 -5.834 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.460 -3.481 -4.251 1.00 1.00 H new ATOM 0 HG LEU A 45 5.431 -5.058 -6.684 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.336 -3.469 -6.642 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.796 -2.614 -6.896 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.573 -2.590 -5.295 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.400 -5.542 -5.253 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.636 -4.665 -3.906 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.906 -6.168 -4.517 1.00 1.00 H new ATOM 709 N GLN A 46 1.595 -5.529 -3.316 1.00 1.00 N ATOM 710 CA GLN A 46 0.239 -5.255 -2.851 1.00 1.00 C ATOM 711 C GLN A 46 0.218 -4.020 -1.956 1.00 1.00 C ATOM 712 O GLN A 46 0.956 -3.940 -0.974 1.00 1.00 O ATOM 713 CB GLN A 46 -0.300 -6.462 -2.080 1.00 1.00 C ATOM 714 CG GLN A 46 -0.379 -7.670 -3.015 1.00 1.00 C ATOM 715 CD GLN A 46 -1.411 -7.416 -4.109 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.263 -6.539 -3.969 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.384 -8.136 -5.197 1.00 1.00 N ATOM 0 H GLN A 46 2.124 -6.174 -2.729 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.394 -5.068 -3.718 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.349 -6.686 -1.233 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.287 -6.237 -1.675 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.597 -7.859 -3.461 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.649 -8.561 -2.449 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.677 -8.862 -5.311 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.070 -7.973 -5.934 1.00 1.00 H new ATOM 726 N CYS A 47 -0.634 -3.061 -2.303 1.00 1.00 N ATOM 727 CA CYS A 47 -0.743 -1.829 -1.526 1.00 1.00 C ATOM 728 C CYS A 47 -1.653 -2.031 -0.317 1.00 1.00 C ATOM 729 O CYS A 47 -2.874 -2.111 -0.452 1.00 1.00 O ATOM 730 CB CYS A 47 -1.302 -0.709 -2.405 1.00 1.00 C ATOM 731 SG CYS A 47 -0.269 -0.527 -3.880 1.00 1.00 S ATOM 0 H CYS A 47 -1.255 -3.111 -3.111 1.00 1.00 H new ATOM 0 HA CYS A 47 0.251 -1.556 -1.173 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.329 -0.936 -2.693 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.327 0.227 -1.848 1.00 1.00 H new ATOM 0 HG CYS A 47 -1.027 -0.449 -4.934 1.00 1.00 H new ATOM 736 N ILE A 48 -1.050 -2.108 0.865 1.00 1.00 N ATOM 737 CA ILE A 48 -1.816 -2.291 2.092 1.00 1.00 C ATOM 738 C ILE A 48 -2.020 -0.956 2.801 1.00 1.00 C ATOM 739 O ILE A 48 -1.112 -0.447 3.459 1.00 1.00 O ATOM 740 CB ILE A 48 -1.089 -3.259 3.027 1.00 1.00 C ATOM 741 CG1 ILE A 48 -0.778 -4.556 2.277 1.00 1.00 C ATOM 742 CG2 ILE A 48 -1.980 -3.568 4.232 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.173 -5.572 3.248 1.00 1.00 C ATOM 0 H ILE A 48 -0.041 -2.047 0.999 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.790 -2.704 1.829 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.159 -2.805 3.369 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -1.688 -4.959 1.832 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.084 -4.359 1.460 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -1.463 -4.258 4.899 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.203 -2.644 4.766 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -2.910 -4.022 3.890 1.00 1.00 H new ATOM 0 HD11 ILE A 48 0.049 -6.497 2.715 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.746 -5.168 3.672 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -0.883 -5.777 4.050 1.00 1.00 H new ATOM 755 N CYS A 49 -3.217 -0.394 2.663 1.00 1.00 N ATOM 756 CA CYS A 49 -3.527 0.886 3.293 1.00 1.00 C ATOM 757 C CYS A 49 -3.936 0.682 4.748 1.00 1.00 C ATOM 758 O CYS A 49 -4.711 -0.221 5.067 1.00 1.00 O ATOM 759 CB CYS A 49 -4.661 1.577 2.537 1.00 1.00 C ATOM 760 SG CYS A 49 -4.123 1.955 0.850 1.00 1.00 S ATOM 0 H CYS A 49 -3.983 -0.800 2.125 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.634 1.511 3.262 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.541 0.934 2.514 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.949 2.494 3.052 1.00 1.00 H new ATOM 0 HG CYS A 49 -4.960 1.436 0.001 1.00 1.00 H new ATOM 765 N ASP A 50 -3.404 1.523 5.632 1.00 1.00 N ATOM 766 CA ASP A 50 -3.724 1.428 7.053 1.00 1.00 C ATOM 767 C ASP A 50 -4.479 2.661 7.531 1.00 1.00 C ATOM 768 O ASP A 50 -4.204 3.777 7.090 1.00 1.00 O ATOM 769 CB ASP A 50 -2.441 1.296 7.871 1.00 1.00 C ATOM 770 CG ASP A 50 -1.713 2.637 7.895 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.386 3.654 7.930 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.492 2.628 7.886 1.00 1.00 O ATOM 0 H ASP A 50 -2.755 2.272 5.392 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.353 0.548 7.191 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.676 0.979 8.887 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.799 0.529 7.439 1.00 1.00 H new ATOM 777 N TYR A 51 -5.421 2.458 8.448 1.00 1.00 N ATOM 778 CA TYR A 51 -6.188 3.572 8.995 1.00 1.00 C ATOM 779 C TYR A 51 -5.864 3.760 10.471 1.00 1.00 C ATOM 780 O TYR A 51 -6.449 3.103 11.329 1.00 1.00 O ATOM 781 CB TYR A 51 -7.693 3.324 8.845 1.00 1.00 C ATOM 782 CG TYR A 51 -8.107 3.532 7.410 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.575 2.719 6.406 1.00 1.00 C ATOM 784 CD2 TYR A 51 -9.030 4.535 7.086 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.963 2.907 5.074 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.417 4.725 5.753 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.884 3.909 4.748 1.00 1.00 C ATOM 788 OH TYR A 51 -9.267 4.094 3.435 1.00 1.00 O ATOM 0 H TYR A 51 -5.669 1.543 8.824 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.916 4.469 8.439 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.936 2.309 9.159 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -8.248 4.001 9.495 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.864 1.946 6.657 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.443 5.161 7.863 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.551 2.279 4.298 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.126 5.500 5.501 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.913 4.829 3.383 1.00 1.00 H new ATOM 798 N CYS A 52 -4.934 4.663 10.758 1.00 1.00 N ATOM 799 CA CYS A 52 -4.585 4.968 12.140 1.00 1.00 C ATOM 800 C CYS A 52 -3.804 3.828 12.792 1.00 1.00 C ATOM 801 O CYS A 52 -2.995 4.053 13.692 1.00 1.00 O ATOM 802 CB CYS A 52 -5.859 5.234 12.940 1.00 1.00 C ATOM 803 SG CYS A 52 -7.041 6.128 11.899 1.00 1.00 S ATOM 0 H CYS A 52 -4.412 5.192 10.060 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.948 5.853 12.137 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -6.293 4.293 13.278 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -5.628 5.817 13.831 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.672 7.009 12.617 1.00 1.00 H new ATOM 808 N GLU A 53 -4.065 2.602 12.349 1.00 1.00 N ATOM 809 CA GLU A 53 -3.400 1.435 12.924 1.00 1.00 C ATOM 810 C GLU A 53 -2.733 0.596 11.839 1.00 1.00 C ATOM 811 O GLU A 53 -3.391 0.127 10.912 1.00 1.00 O ATOM 812 CB GLU A 53 -4.413 0.578 13.686 1.00 1.00 C ATOM 813 CG GLU A 53 -5.037 1.404 14.813 1.00 1.00 C ATOM 814 CD GLU A 53 -3.975 1.759 15.848 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.941 1.112 15.853 1.00 1.00 O ATOM 816 OE2 GLU A 53 -4.212 2.673 16.620 1.00 1.00 O ATOM 0 H GLU A 53 -4.725 2.390 11.601 1.00 1.00 H new ATOM 0 HA GLU A 53 -2.631 1.788 13.611 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -5.189 0.225 13.007 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -3.922 -0.305 14.097 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -5.479 2.314 14.407 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -5.843 0.841 15.285 1.00 1.00 H new ATOM 823 N TYR A 54 -1.421 0.411 11.965 1.00 1.00 N ATOM 824 CA TYR A 54 -0.675 -0.380 10.994 1.00 1.00 C ATOM 825 C TYR A 54 -1.123 -1.837 11.032 1.00 1.00 C ATOM 826 CB TYR A 54 0.824 -0.300 11.295 1.00 1.00 C ATOM 827 CG TYR A 54 1.317 1.102 11.021 1.00 1.00 C ATOM 828 CD1 TYR A 54 1.109 2.114 11.965 1.00 1.00 C ATOM 829 CD2 TYR A 54 1.982 1.387 9.823 1.00 1.00 C ATOM 830 CE1 TYR A 54 1.568 3.413 11.711 1.00 1.00 C ATOM 831 CE2 TYR A 54 2.440 2.685 9.568 1.00 1.00 C ATOM 832 CZ TYR A 54 2.233 3.699 10.513 1.00 1.00 C ATOM 833 OH TYR A 54 2.684 4.978 10.263 1.00 1.00 O ATOM 0 H TYR A 54 -0.858 0.795 12.724 1.00 1.00 H new ATOM 0 HA TYR A 54 -0.869 0.024 10.000 1.00 1.00 H new ATOM 0 HB2 TYR A 54 1.012 -0.567 12.335 1.00 1.00 H new ATOM 0 HB3 TYR A 54 1.369 -1.016 10.679 1.00 1.00 H new ATOM 0 HD1 TYR A 54 0.595 1.894 12.889 1.00 1.00 H new ATOM 0 HD2 TYR A 54 2.142 0.605 9.095 1.00 1.00 H new ATOM 0 HE1 TYR A 54 1.409 4.194 12.440 1.00 1.00 H new ATOM 0 HE2 TYR A 54 2.953 2.905 8.643 1.00 1.00 H new ATOM 0 HH TYR A 54 3.053 5.023 9.356 1.00 1.00 H new TER 843 TYR A 54