USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -115:sc= 0.248 (180deg=-0.0868) USER MOD Single : A 1 VAL N :NH3+ -128:sc= -0.123 (180deg=-0.4) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 1.11 K(o=1.1,f=-0.0068) USER MOD Single : A 11 ASN : amide:sc= 1.29 K(o=1.3,f=-6.8!) USER MOD Single : A 15 HIS : no HD1:sc= -0.414 X(o=-0.41,f=-0.008) USER MOD Single : A 20 SER OG : rot 75:sc= 1.14 USER MOD Single : A 21 SER OG : rot 180:sc= 0.145 USER MOD Single : A 25 THR OG1 : rot 79:sc= 1.32 USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0437) USER MOD Single : A 33 THR OG1 : rot 180:sc=0.000271 USER MOD Single : A 34 SER OG : rot 5:sc= 1.21 USER MOD Single : A 36 HIS : no HD1:sc= -0.457 X(o=-0.46,f=-0.46) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HE2:sc= -1.56 X(o=-1.6,f=-1.7) USER MOD Single : A 50 ASN : amide:sc= 1.06 K(o=1.1,f=-4.4!) USER MOD Single : A 55 ASN : amide:sc= -0.247 K(o=-0.25,f=-3.4!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS :FLIP no HE2:sc= -0.0629 F(o=-1.7,f=-0.063) USER MOD Single : A 67 SER OG : rot 48:sc= 0.169 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.793 12.438 5.448 1.00 0.00 N ATOM 2 CA VAL A 1 5.641 11.099 4.823 1.00 0.00 C ATOM 3 C VAL A 1 4.708 10.252 5.649 1.00 0.00 C ATOM 4 O VAL A 1 4.422 10.570 6.806 1.00 0.00 O ATOM 5 CB VAL A 1 6.996 10.389 4.657 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.936 11.243 3.774 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.653 10.044 6.015 1.00 0.00 C ATOM 0 H1 VAL A 1 5.603 13.175 4.740 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.119 12.532 6.235 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.763 12.545 5.808 1.00 0.00 H new ATOM 0 HA VAL A 1 5.220 11.240 3.827 1.00 0.00 H new ATOM 0 HB VAL A 1 6.813 9.437 4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.893 10.733 3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.483 11.385 2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.095 12.213 4.244 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.606 9.545 5.842 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.821 10.960 6.581 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.995 9.384 6.580 1.00 0.00 H new ATOM 19 N ARG A 2 4.226 9.125 5.077 1.00 0.00 N ATOM 20 CA ARG A 2 3.470 8.136 5.809 1.00 0.00 C ATOM 21 C ARG A 2 4.344 6.919 5.914 1.00 0.00 C ATOM 22 O ARG A 2 5.299 6.766 5.148 1.00 0.00 O ATOM 23 CB ARG A 2 2.171 7.628 5.125 1.00 0.00 C ATOM 24 CG ARG A 2 1.158 8.691 4.663 1.00 0.00 C ATOM 25 CD ARG A 2 1.459 9.266 3.265 1.00 0.00 C ATOM 26 NE ARG A 2 0.169 9.559 2.553 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.541 10.717 2.714 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.125 11.692 3.574 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.691 10.897 1.999 1.00 0.00 N ATOM 0 H ARG A 2 4.361 8.894 4.093 1.00 0.00 H new ATOM 0 HA ARG A 2 3.183 8.618 6.744 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.456 7.033 4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.664 6.957 5.818 1.00 0.00 H new ATOM 0 HG2 ARG A 2 0.160 8.252 4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.144 9.506 5.386 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.052 10.176 3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.051 8.556 2.688 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.198 8.855 1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.732 11.565 4.113 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.671 12.547 3.678 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.010 10.173 1.355 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.231 11.755 2.109 1.00 0.00 H new ATOM 43 N ASP A 3 3.966 5.983 6.814 1.00 0.00 N ATOM 44 CA ASP A 3 4.306 4.593 6.693 1.00 0.00 C ATOM 45 C ASP A 3 2.897 4.123 6.806 1.00 0.00 C ATOM 46 O ASP A 3 2.140 4.717 7.582 1.00 0.00 O ATOM 47 CB ASP A 3 5.108 3.951 7.861 1.00 0.00 C ATOM 48 CG ASP A 3 6.522 4.516 8.008 1.00 0.00 C ATOM 49 OD1 ASP A 3 6.994 5.257 7.108 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.163 4.189 9.044 1.00 0.00 O ATOM 0 H ASP A 3 3.412 6.198 7.643 1.00 0.00 H new ATOM 0 HA ASP A 3 4.936 4.367 5.833 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.564 4.105 8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.169 2.874 7.702 1.00 0.00 H new ATOM 55 N GLY A 4 2.466 3.142 5.998 1.00 0.00 N ATOM 56 CA GLY A 4 1.132 2.652 6.138 1.00 0.00 C ATOM 57 C GLY A 4 1.183 1.352 5.445 1.00 0.00 C ATOM 58 O GLY A 4 2.224 0.995 4.888 1.00 0.00 O ATOM 0 H GLY A 4 3.022 2.698 5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.851 2.541 7.185 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.405 3.324 5.682 1.00 0.00 H new ATOM 62 N TYR A 5 0.017 0.676 5.357 1.00 0.00 N ATOM 63 CA TYR A 5 -0.177 -0.388 4.405 1.00 0.00 C ATOM 64 C TYR A 5 -0.387 0.352 3.110 1.00 0.00 C ATOM 65 O TYR A 5 -1.093 1.356 3.120 1.00 0.00 O ATOM 66 CB TYR A 5 -1.430 -1.252 4.698 1.00 0.00 C ATOM 67 CG TYR A 5 -1.200 -2.235 5.814 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.309 -3.306 5.644 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.909 -2.132 7.024 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.102 -4.233 6.671 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.724 -3.074 8.045 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.812 -4.128 7.873 1.00 0.00 C ATOM 73 OH TYR A 5 -0.604 -5.086 8.892 1.00 0.00 O ATOM 0 H TYR A 5 -0.794 0.865 5.946 1.00 0.00 H new ATOM 0 HA TYR A 5 0.663 -1.083 4.415 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.265 -0.601 4.957 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.715 -1.792 3.795 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.223 -3.416 4.710 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.604 -1.318 7.168 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.610 -5.034 6.536 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.283 -2.989 8.965 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.171 -4.872 9.662 1.00 0.00 H new ATOM 83 N ILE A 6 0.234 -0.056 1.979 1.00 0.00 N ATOM 84 CA ILE A 6 0.086 0.690 0.750 1.00 0.00 C ATOM 85 C ILE A 6 -1.103 0.097 0.052 1.00 0.00 C ATOM 86 O ILE A 6 -1.323 -1.125 0.062 1.00 0.00 O ATOM 87 CB ILE A 6 1.318 0.841 -0.156 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.067 1.845 -1.321 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.807 -0.532 -0.636 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.269 2.127 -2.226 1.00 0.00 C ATOM 0 H ILE A 6 0.827 -0.883 1.911 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.058 1.738 1.013 1.00 0.00 H new ATOM 0 HB ILE A 6 2.124 1.278 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.254 1.462 -1.937 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.727 2.789 -0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.680 -0.404 -1.276 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.075 -1.144 0.225 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.014 -1.025 -1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.982 2.838 -3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.081 2.546 -1.632 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.601 1.198 -2.690 1.00 0.00 H new ATOM 102 N ALA A 7 -1.911 1.021 -0.511 1.00 0.00 N ATOM 103 CA ALA A 7 -3.088 0.737 -1.264 1.00 0.00 C ATOM 104 C ALA A 7 -2.742 0.930 -2.698 1.00 0.00 C ATOM 105 O ALA A 7 -1.686 0.506 -3.153 1.00 0.00 O ATOM 106 CB ALA A 7 -4.260 1.670 -0.914 1.00 0.00 C ATOM 0 H ALA A 7 -1.727 2.021 -0.432 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.410 -0.279 -1.038 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.128 1.406 -1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.507 1.563 0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.976 2.703 -1.118 1.00 0.00 H new ATOM 112 N GLN A 8 -3.641 1.597 -3.437 1.00 0.00 N ATOM 113 CA GLN A 8 -3.418 2.080 -4.754 1.00 0.00 C ATOM 114 C GLN A 8 -4.048 3.417 -4.543 1.00 0.00 C ATOM 115 O GLN A 8 -4.824 3.515 -3.588 1.00 0.00 O ATOM 116 CB GLN A 8 -4.213 1.292 -5.817 1.00 0.00 C ATOM 117 CG GLN A 8 -3.662 -0.129 -5.984 1.00 0.00 C ATOM 118 CD GLN A 8 -4.592 -0.949 -6.871 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.431 -0.980 -8.096 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.595 -1.624 -6.238 1.00 0.00 N ATOM 0 H GLN A 8 -4.577 1.810 -3.092 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.389 2.038 -5.111 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.263 1.246 -5.529 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.167 1.817 -6.771 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.666 -0.092 -6.424 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.562 -0.606 -5.009 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.687 -1.567 -5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.253 -2.185 -6.779 1.00 0.00 H new ATOM 129 N PRO A 9 -3.774 4.446 -5.324 1.00 0.00 N ATOM 130 CA PRO A 9 -4.473 5.710 -5.203 1.00 0.00 C ATOM 131 C PRO A 9 -5.911 5.537 -5.657 1.00 0.00 C ATOM 132 O PRO A 9 -6.142 4.696 -6.525 1.00 0.00 O ATOM 133 CB PRO A 9 -3.714 6.652 -6.154 1.00 0.00 C ATOM 134 CG PRO A 9 -2.298 6.068 -6.207 1.00 0.00 C ATOM 135 CD PRO A 9 -2.553 4.564 -6.120 1.00 0.00 C ATOM 0 HA PRO A 9 -4.502 6.091 -4.182 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.173 6.675 -7.142 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.709 7.676 -5.781 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.782 6.339 -7.128 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.682 6.423 -5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.680 4.125 -7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.719 4.047 -5.646 1.00 0.00 H new ATOM 143 N GLU A 10 -6.900 6.276 -5.100 1.00 0.00 N ATOM 144 CA GLU A 10 -6.784 7.222 -4.013 1.00 0.00 C ATOM 145 C GLU A 10 -6.806 6.461 -2.722 1.00 0.00 C ATOM 146 O GLU A 10 -6.203 6.883 -1.736 1.00 0.00 O ATOM 147 CB GLU A 10 -7.938 8.249 -4.005 1.00 0.00 C ATOM 148 CG GLU A 10 -7.808 9.244 -5.174 1.00 0.00 C ATOM 149 CD GLU A 10 -8.959 10.246 -5.155 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.051 11.027 -4.171 1.00 0.00 O ATOM 151 OE2 GLU A 10 -9.768 10.239 -6.120 1.00 0.00 O ATOM 0 H GLU A 10 -7.860 6.207 -5.437 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.852 7.773 -4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.893 7.727 -4.073 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.938 8.792 -3.060 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.857 9.772 -5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.805 8.703 -6.120 1.00 0.00 H new ATOM 158 N ASN A 11 -7.492 5.307 -2.718 1.00 0.00 N ATOM 159 CA ASN A 11 -7.629 4.422 -1.625 1.00 0.00 C ATOM 160 C ASN A 11 -7.900 3.205 -2.467 1.00 0.00 C ATOM 161 O ASN A 11 -8.168 3.353 -3.661 1.00 0.00 O ATOM 162 CB ASN A 11 -8.842 4.789 -0.724 1.00 0.00 C ATOM 163 CG ASN A 11 -9.084 3.750 0.371 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.155 3.052 0.797 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.358 3.643 0.844 1.00 0.00 N ATOM 0 H ASN A 11 -7.985 4.976 -3.547 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.809 4.371 -0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.671 5.763 -0.266 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.736 4.879 -1.341 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.575 2.968 1.577 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.094 4.238 0.465 1.00 0.00 H new ATOM 172 N CYS A 12 -7.802 2.025 -1.845 1.00 0.00 N ATOM 173 CA CYS A 12 -8.124 0.689 -2.288 1.00 0.00 C ATOM 174 C CYS A 12 -7.266 -0.091 -1.362 1.00 0.00 C ATOM 175 O CYS A 12 -7.061 0.351 -0.235 1.00 0.00 O ATOM 176 CB CYS A 12 -8.000 0.335 -3.805 1.00 0.00 C ATOM 177 SG CYS A 12 -9.568 -0.281 -4.507 1.00 0.00 S ATOM 0 H CYS A 12 -7.445 1.997 -0.890 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.192 0.479 -2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.681 1.219 -4.357 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.225 -0.420 -3.937 1.00 0.00 H new ATOM 182 N VAL A 13 -6.735 -1.238 -1.792 1.00 0.00 N ATOM 183 CA VAL A 13 -5.626 -1.888 -1.175 1.00 0.00 C ATOM 184 C VAL A 13 -4.849 -2.216 -2.414 1.00 0.00 C ATOM 185 O VAL A 13 -5.409 -2.103 -3.510 1.00 0.00 O ATOM 186 CB VAL A 13 -5.955 -3.129 -0.372 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.746 -2.714 0.880 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.745 -4.162 -1.200 1.00 0.00 C ATOM 0 H VAL A 13 -7.092 -1.738 -2.606 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.130 -1.282 -0.417 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.022 -3.612 -0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.989 -3.600 1.467 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.144 -2.034 1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.667 -2.214 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.959 -5.035 -0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.681 -3.718 -1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.154 -4.464 -2.065 1.00 0.00 H new ATOM 198 N TYR A 14 -3.563 -2.618 -2.288 1.00 0.00 N ATOM 199 CA TYR A 14 -2.826 -3.240 -3.368 1.00 0.00 C ATOM 200 C TYR A 14 -2.961 -4.716 -3.120 1.00 0.00 C ATOM 201 O TYR A 14 -3.734 -5.128 -2.259 1.00 0.00 O ATOM 202 CB TYR A 14 -1.323 -2.819 -3.484 1.00 0.00 C ATOM 203 CG TYR A 14 -0.933 -2.281 -4.847 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.460 -2.804 -6.047 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.015 -1.246 -4.934 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.117 -2.250 -7.286 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.374 -0.699 -6.172 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.214 -1.180 -7.348 1.00 0.00 C ATOM 209 OH TYR A 14 0.095 -0.582 -8.586 1.00 0.00 O ATOM 0 H TYR A 14 -3.024 -2.512 -1.428 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.239 -2.916 -4.323 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.111 -2.060 -2.731 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.697 -3.681 -3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.138 -3.644 -6.009 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.473 -0.867 -4.032 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.548 -2.647 -8.193 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.105 0.095 -6.220 1.00 0.00 H new ATOM 0 HH TYR A 14 0.737 0.145 -8.447 1.00 0.00 H new ATOM 219 N HIS A 15 -2.227 -5.572 -3.854 1.00 0.00 N ATOM 220 CA HIS A 15 -2.302 -6.983 -3.652 1.00 0.00 C ATOM 221 C HIS A 15 -0.856 -7.290 -3.709 1.00 0.00 C ATOM 222 O HIS A 15 -0.110 -6.556 -4.358 1.00 0.00 O ATOM 223 CB HIS A 15 -3.078 -7.736 -4.752 1.00 0.00 C ATOM 224 CG HIS A 15 -4.523 -7.317 -4.769 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.230 -7.095 -5.921 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.359 -7.056 -3.736 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.452 -6.697 -5.592 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.554 -6.664 -4.270 1.00 0.00 N ATOM 0 H HIS A 15 -1.581 -5.284 -4.589 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.835 -7.279 -2.749 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.626 -7.537 -5.724 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.008 -8.810 -4.582 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.125 -7.142 -2.685 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.237 -6.441 -6.288 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.383 -6.392 -3.742 1.00 0.00 H new ATOM 237 N CYS A 16 -0.434 -8.334 -2.976 1.00 0.00 N ATOM 238 CA CYS A 16 0.931 -8.646 -2.703 1.00 0.00 C ATOM 239 C CYS A 16 1.023 -10.051 -3.168 1.00 0.00 C ATOM 240 O CYS A 16 0.002 -10.723 -3.307 1.00 0.00 O ATOM 241 CB CYS A 16 1.252 -8.615 -1.178 1.00 0.00 C ATOM 242 SG CYS A 16 2.996 -8.947 -0.757 1.00 0.00 S ATOM 0 H CYS A 16 -1.083 -8.996 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 16 1.616 -7.941 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.977 -7.637 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.625 -9.350 -0.674 1.00 0.00 H new ATOM 247 N PHE A 17 2.258 -10.526 -3.381 1.00 0.00 N ATOM 248 CA PHE A 17 2.550 -11.900 -3.596 1.00 0.00 C ATOM 249 C PHE A 17 3.351 -12.163 -2.346 1.00 0.00 C ATOM 250 O PHE A 17 4.411 -11.538 -2.243 1.00 0.00 O ATOM 251 CB PHE A 17 3.425 -12.094 -4.859 1.00 0.00 C ATOM 252 CG PHE A 17 2.825 -11.331 -6.021 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.556 -11.663 -6.528 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.492 -10.211 -6.556 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.977 -10.912 -7.559 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.918 -9.459 -7.590 1.00 0.00 C ATOM 257 CZ PHE A 17 1.660 -9.813 -8.095 1.00 0.00 C ATOM 0 H PHE A 17 3.084 -9.928 -3.404 1.00 0.00 H new ATOM 0 HA PHE A 17 1.687 -12.546 -3.756 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.439 -11.744 -4.667 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.495 -13.154 -5.105 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.022 -12.507 -6.118 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.458 -9.928 -6.164 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.003 -11.181 -7.941 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.444 -8.608 -7.997 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.218 -9.239 -8.896 1.00 0.00 H new ATOM 267 N PRO A 18 2.932 -12.966 -1.359 1.00 0.00 N ATOM 268 CA PRO A 18 3.636 -13.053 -0.087 1.00 0.00 C ATOM 269 C PRO A 18 5.029 -13.598 -0.264 1.00 0.00 C ATOM 270 O PRO A 18 5.197 -14.711 -0.755 1.00 0.00 O ATOM 271 CB PRO A 18 2.761 -13.947 0.815 1.00 0.00 C ATOM 272 CG PRO A 18 1.600 -14.422 -0.073 1.00 0.00 C ATOM 273 CD PRO A 18 1.536 -13.366 -1.177 1.00 0.00 C ATOM 0 HA PRO A 18 3.776 -12.071 0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.331 -14.793 1.200 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.393 -13.392 1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.787 -15.416 -0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.665 -14.476 0.485 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.113 -13.773 -2.096 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.912 -12.521 -0.886 1.00 0.00 H new ATOM 281 N GLY A 19 6.032 -12.784 0.097 1.00 0.00 N ATOM 282 CA GLY A 19 7.401 -12.998 -0.259 1.00 0.00 C ATOM 283 C GLY A 19 7.894 -11.597 -0.229 1.00 0.00 C ATOM 284 O GLY A 19 8.912 -11.308 0.396 1.00 0.00 O ATOM 0 H GLY A 19 5.887 -11.944 0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.922 -13.639 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.510 -13.458 -1.241 1.00 0.00 H new ATOM 288 N SER A 20 7.089 -10.699 -0.850 1.00 0.00 N ATOM 289 CA SER A 20 7.141 -9.251 -0.831 1.00 0.00 C ATOM 290 C SER A 20 7.451 -8.808 -2.219 1.00 0.00 C ATOM 291 O SER A 20 6.959 -7.772 -2.654 1.00 0.00 O ATOM 292 CB SER A 20 8.133 -8.511 0.115 1.00 0.00 C ATOM 293 OG SER A 20 8.087 -9.042 1.432 1.00 0.00 O ATOM 0 H SER A 20 6.316 -11.024 -1.430 1.00 0.00 H new ATOM 0 HA SER A 20 6.167 -8.978 -0.425 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.146 -8.597 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.890 -7.449 0.141 1.00 0.00 H new ATOM 0 HG SER A 20 8.554 -9.903 1.454 1.00 0.00 H new ATOM 299 N SER A 21 8.284 -9.587 -2.941 1.00 0.00 N ATOM 300 CA SER A 21 9.099 -9.217 -4.073 1.00 0.00 C ATOM 301 C SER A 21 8.472 -8.277 -5.075 1.00 0.00 C ATOM 302 O SER A 21 9.017 -7.212 -5.383 1.00 0.00 O ATOM 303 CB SER A 21 9.589 -10.511 -4.765 1.00 0.00 C ATOM 304 OG SER A 21 9.839 -11.509 -3.769 1.00 0.00 O ATOM 0 H SER A 21 8.399 -10.574 -2.710 1.00 0.00 H new ATOM 0 HA SER A 21 9.924 -8.632 -3.667 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.840 -10.866 -5.473 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.497 -10.312 -5.334 1.00 0.00 H new ATOM 0 HG SER A 21 10.148 -12.332 -4.201 1.00 0.00 H new ATOM 310 N GLY A 22 7.281 -8.630 -5.593 1.00 0.00 N ATOM 311 CA GLY A 22 6.635 -7.831 -6.608 1.00 0.00 C ATOM 312 C GLY A 22 6.076 -6.563 -6.039 1.00 0.00 C ATOM 313 O GLY A 22 6.118 -5.517 -6.682 1.00 0.00 O ATOM 0 H GLY A 22 6.762 -9.463 -5.316 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.351 -7.593 -7.395 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.834 -8.407 -7.070 1.00 0.00 H new ATOM 317 N CYS A 23 5.540 -6.596 -4.803 1.00 0.00 N ATOM 318 CA CYS A 23 4.852 -5.443 -4.273 1.00 0.00 C ATOM 319 C CYS A 23 5.851 -4.529 -3.631 1.00 0.00 C ATOM 320 O CYS A 23 5.650 -3.319 -3.578 1.00 0.00 O ATOM 321 CB CYS A 23 3.737 -5.776 -3.267 1.00 0.00 C ATOM 322 SG CYS A 23 2.435 -4.508 -3.308 1.00 0.00 S ATOM 0 H CYS A 23 5.578 -7.400 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 23 4.358 -4.964 -5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.309 -6.751 -3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.155 -5.843 -2.262 1.00 0.00 H new ATOM 327 N ASP A 24 6.989 -5.089 -3.165 1.00 0.00 N ATOM 328 CA ASP A 24 8.131 -4.335 -2.709 1.00 0.00 C ATOM 329 C ASP A 24 8.708 -3.568 -3.878 1.00 0.00 C ATOM 330 O ASP A 24 9.115 -2.422 -3.733 1.00 0.00 O ATOM 331 CB ASP A 24 9.206 -5.250 -2.068 1.00 0.00 C ATOM 332 CG ASP A 24 10.284 -4.436 -1.346 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.907 -3.588 -0.493 1.00 0.00 O ATOM 334 OD2 ASP A 24 11.489 -4.652 -1.634 1.00 0.00 O ATOM 0 H ASP A 24 7.121 -6.098 -3.102 1.00 0.00 H new ATOM 0 HA ASP A 24 7.806 -3.640 -1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.730 -5.931 -1.362 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.669 -5.864 -2.841 1.00 0.00 H new ATOM 339 N THR A 25 8.694 -4.160 -5.089 1.00 0.00 N ATOM 340 CA THR A 25 9.081 -3.474 -6.302 1.00 0.00 C ATOM 341 C THR A 25 8.094 -2.359 -6.617 1.00 0.00 C ATOM 342 O THR A 25 8.503 -1.252 -6.970 1.00 0.00 O ATOM 343 CB THR A 25 9.190 -4.430 -7.479 1.00 0.00 C ATOM 344 OG1 THR A 25 10.029 -5.538 -7.150 1.00 0.00 O ATOM 345 CG2 THR A 25 9.793 -3.722 -8.712 1.00 0.00 C ATOM 0 H THR A 25 8.411 -5.129 -5.236 1.00 0.00 H new ATOM 0 HA THR A 25 10.067 -3.041 -6.136 1.00 0.00 H new ATOM 0 HB THR A 25 8.182 -4.776 -7.708 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.527 -6.178 -6.603 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.860 -4.428 -9.540 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.156 -2.885 -8.999 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.789 -3.353 -8.468 1.00 0.00 H new ATOM 353 N LEU A 26 6.766 -2.597 -6.461 1.00 0.00 N ATOM 354 CA LEU A 26 5.760 -1.572 -6.695 1.00 0.00 C ATOM 355 C LEU A 26 5.905 -0.443 -5.709 1.00 0.00 C ATOM 356 O LEU A 26 5.782 0.733 -6.040 1.00 0.00 O ATOM 357 CB LEU A 26 4.309 -2.093 -6.577 1.00 0.00 C ATOM 358 CG LEU A 26 3.907 -3.085 -7.690 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.563 -3.761 -7.360 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.862 -2.407 -9.073 1.00 0.00 C ATOM 0 H LEU A 26 6.384 -3.498 -6.173 1.00 0.00 H new ATOM 0 HA LEU A 26 5.933 -1.237 -7.718 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.186 -2.579 -5.609 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.626 -1.244 -6.597 1.00 0.00 H new ATOM 0 HG LEU A 26 4.676 -3.856 -7.735 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.300 -4.456 -8.158 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.651 -4.305 -6.419 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.786 -3.002 -7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.575 -3.139 -9.828 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.133 -1.597 -9.058 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.846 -2.005 -9.313 1.00 0.00 H new ATOM 372 N CYS A 27 6.218 -0.794 -4.450 1.00 0.00 N ATOM 373 CA CYS A 27 6.516 0.143 -3.387 1.00 0.00 C ATOM 374 C CYS A 27 7.623 1.093 -3.795 1.00 0.00 C ATOM 375 O CYS A 27 7.514 2.301 -3.580 1.00 0.00 O ATOM 376 CB CYS A 27 6.908 -0.577 -2.068 1.00 0.00 C ATOM 377 SG CYS A 27 6.987 0.515 -0.625 1.00 0.00 S ATOM 0 H CYS A 27 6.268 -1.767 -4.150 1.00 0.00 H new ATOM 0 HA CYS A 27 5.603 0.711 -3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.186 -1.370 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.878 -1.055 -2.202 1.00 0.00 H new ATOM 382 N LYS A 28 8.690 0.573 -4.448 1.00 0.00 N ATOM 383 CA LYS A 28 9.804 1.393 -4.876 1.00 0.00 C ATOM 384 C LYS A 28 9.380 2.411 -5.899 1.00 0.00 C ATOM 385 O LYS A 28 9.753 3.576 -5.787 1.00 0.00 O ATOM 386 CB LYS A 28 10.996 0.596 -5.467 1.00 0.00 C ATOM 387 CG LYS A 28 11.724 -0.299 -4.446 1.00 0.00 C ATOM 388 CD LYS A 28 12.465 0.480 -3.343 1.00 0.00 C ATOM 389 CE LYS A 28 13.143 -0.417 -2.296 1.00 0.00 C ATOM 390 NZ LYS A 28 12.144 -1.169 -1.501 1.00 0.00 N ATOM 0 H LYS A 28 8.784 -0.415 -4.681 1.00 0.00 H new ATOM 0 HA LYS A 28 10.142 1.876 -3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.633 -0.026 -6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.712 1.298 -5.894 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.998 -0.965 -3.980 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.440 -0.928 -4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.220 1.116 -3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.758 1.139 -2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.815 -1.116 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.754 0.194 -1.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.624 -1.673 -0.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.447 -0.507 -1.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.659 -1.856 -2.113 1.00 0.00 H new ATOM 404 N GLU A 29 8.572 2.012 -6.912 1.00 0.00 N ATOM 405 CA GLU A 29 8.181 2.919 -7.976 1.00 0.00 C ATOM 406 C GLU A 29 7.186 3.955 -7.498 1.00 0.00 C ATOM 407 O GLU A 29 7.147 5.063 -8.025 1.00 0.00 O ATOM 408 CB GLU A 29 7.645 2.222 -9.258 1.00 0.00 C ATOM 409 CG GLU A 29 6.323 1.455 -9.104 1.00 0.00 C ATOM 410 CD GLU A 29 5.866 0.891 -10.448 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.642 0.107 -11.057 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.732 1.230 -10.880 1.00 0.00 O ATOM 0 H GLU A 29 8.190 1.070 -6.999 1.00 0.00 H new ATOM 0 HA GLU A 29 9.111 3.412 -8.260 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.515 2.979 -10.032 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.406 1.528 -9.615 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.449 0.643 -8.387 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.557 2.118 -8.703 1.00 0.00 H new ATOM 419 N LYS A 30 6.366 3.622 -6.469 1.00 0.00 N ATOM 420 CA LYS A 30 5.424 4.557 -5.880 1.00 0.00 C ATOM 421 C LYS A 30 6.130 5.480 -4.917 1.00 0.00 C ATOM 422 O LYS A 30 5.630 6.559 -4.595 1.00 0.00 O ATOM 423 CB LYS A 30 4.260 3.869 -5.124 1.00 0.00 C ATOM 424 CG LYS A 30 3.326 3.022 -6.016 1.00 0.00 C ATOM 425 CD LYS A 30 2.631 3.807 -7.143 1.00 0.00 C ATOM 426 CE LYS A 30 1.589 2.995 -7.930 1.00 0.00 C ATOM 427 NZ LYS A 30 0.404 2.685 -7.099 1.00 0.00 N ATOM 0 H LYS A 30 6.353 2.697 -6.039 1.00 0.00 H new ATOM 0 HA LYS A 30 5.000 5.111 -6.717 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.677 3.229 -4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.667 4.634 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.905 2.212 -6.459 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.563 2.562 -5.387 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.143 4.682 -6.713 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.389 4.172 -7.836 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.280 3.556 -8.812 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.040 2.068 -8.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.340 1.657 -6.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.493 3.159 -6.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.455 3.021 -7.580 1.00 0.00 H new ATOM 441 N GLY A 31 7.331 5.075 -4.460 1.00 0.00 N ATOM 442 CA GLY A 31 8.259 5.962 -3.813 1.00 0.00 C ATOM 443 C GLY A 31 8.300 5.693 -2.351 1.00 0.00 C ATOM 444 O GLY A 31 8.460 6.625 -1.565 1.00 0.00 O ATOM 0 H GLY A 31 7.666 4.115 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.253 5.833 -4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.967 6.997 -3.991 1.00 0.00 H new ATOM 448 N GLY A 32 8.166 4.412 -1.939 1.00 0.00 N ATOM 449 CA GLY A 32 8.447 4.000 -0.586 1.00 0.00 C ATOM 450 C GLY A 32 9.788 3.347 -0.647 1.00 0.00 C ATOM 451 O GLY A 32 10.088 2.608 -1.584 1.00 0.00 O ATOM 0 H GLY A 32 7.860 3.654 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.455 4.853 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.688 3.309 -0.219 1.00 0.00 H new ATOM 455 N THR A 33 10.653 3.618 0.350 1.00 0.00 N ATOM 456 CA THR A 33 12.044 3.258 0.296 1.00 0.00 C ATOM 457 C THR A 33 12.275 1.970 1.051 1.00 0.00 C ATOM 458 O THR A 33 13.405 1.496 1.181 1.00 0.00 O ATOM 459 CB THR A 33 12.882 4.387 0.866 1.00 0.00 C ATOM 460 OG1 THR A 33 12.293 4.875 2.068 1.00 0.00 O ATOM 461 CG2 THR A 33 12.909 5.534 -0.166 1.00 0.00 C ATOM 0 H THR A 33 10.384 4.096 1.210 1.00 0.00 H new ATOM 0 HA THR A 33 12.342 3.097 -0.740 1.00 0.00 H new ATOM 0 HB THR A 33 13.888 4.025 1.079 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.842 5.602 2.429 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.507 6.359 0.222 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.347 5.175 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.892 5.879 -0.353 1.00 0.00 H new ATOM 469 N SER A 34 11.203 1.350 1.573 1.00 0.00 N ATOM 470 CA SER A 34 11.233 -0.009 2.021 1.00 0.00 C ATOM 471 C SER A 34 9.781 -0.297 2.005 1.00 0.00 C ATOM 472 O SER A 34 8.985 0.641 1.903 1.00 0.00 O ATOM 473 CB SER A 34 11.801 -0.221 3.437 1.00 0.00 C ATOM 474 OG SER A 34 13.200 0.017 3.419 1.00 0.00 O ATOM 0 H SER A 34 10.295 1.801 1.687 1.00 0.00 H new ATOM 0 HA SER A 34 11.880 -0.640 1.412 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.314 0.453 4.142 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.597 -1.237 3.775 1.00 0.00 H new ATOM 0 HG SER A 34 13.465 0.343 2.534 1.00 0.00 H new ATOM 480 N GLY A 35 9.398 -1.579 2.103 1.00 0.00 N ATOM 481 CA GLY A 35 8.031 -1.954 2.039 1.00 0.00 C ATOM 482 C GLY A 35 8.152 -3.386 2.342 1.00 0.00 C ATOM 483 O GLY A 35 9.273 -3.874 2.491 1.00 0.00 O ATOM 0 H GLY A 35 10.044 -2.359 2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.418 -1.423 2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.593 -1.770 1.058 1.00 0.00 H new ATOM 487 N HIS A 36 7.011 -4.081 2.457 1.00 0.00 N ATOM 488 CA HIS A 36 6.918 -5.439 2.896 1.00 0.00 C ATOM 489 C HIS A 36 5.493 -5.635 2.517 1.00 0.00 C ATOM 490 O HIS A 36 4.992 -4.901 1.663 1.00 0.00 O ATOM 491 CB HIS A 36 7.089 -5.672 4.425 1.00 0.00 C ATOM 492 CG HIS A 36 8.455 -5.310 4.940 1.00 0.00 C ATOM 493 ND1 HIS A 36 8.714 -4.141 5.606 1.00 0.00 N ATOM 494 CD2 HIS A 36 9.630 -5.970 4.820 1.00 0.00 C ATOM 495 CE1 HIS A 36 10.011 -4.095 5.876 1.00 0.00 C ATOM 496 NE2 HIS A 36 10.590 -5.194 5.412 1.00 0.00 N ATOM 0 H HIS A 36 6.103 -3.675 2.232 1.00 0.00 H new ATOM 0 HA HIS A 36 7.686 -6.094 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.341 -5.086 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.892 -6.720 4.649 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.782 -6.929 4.346 1.00 0.00 H new ATOM 0 HE1 HIS A 36 10.515 -3.291 6.391 1.00 0.00 H new ATOM 0 HE2 HIS A 36 11.582 -5.422 5.484 1.00 0.00 H new ATOM 505 N CYS A 37 4.768 -6.548 3.176 1.00 0.00 N ATOM 506 CA CYS A 37 3.363 -6.698 3.016 1.00 0.00 C ATOM 507 C CYS A 37 3.063 -7.186 4.378 1.00 0.00 C ATOM 508 O CYS A 37 3.990 -7.555 5.098 1.00 0.00 O ATOM 509 CB CYS A 37 2.938 -7.765 1.985 1.00 0.00 C ATOM 510 SG CYS A 37 3.535 -7.346 0.323 1.00 0.00 S ATOM 0 H CYS A 37 5.174 -7.204 3.843 1.00 0.00 H new ATOM 0 HA CYS A 37 2.863 -5.799 2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.331 -8.738 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.851 -7.851 1.973 1.00 0.00 H new ATOM 515 N GLY A 38 1.787 -7.196 4.765 1.00 0.00 N ATOM 516 CA GLY A 38 1.353 -7.712 6.021 1.00 0.00 C ATOM 517 C GLY A 38 -0.090 -7.735 5.693 1.00 0.00 C ATOM 518 O GLY A 38 -0.468 -7.227 4.634 1.00 0.00 O ATOM 0 H GLY A 38 1.028 -6.834 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.761 -8.697 6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.596 -7.064 6.863 1.00 0.00 H new ATOM 522 N PHE A 39 -0.936 -8.329 6.545 1.00 0.00 N ATOM 523 CA PHE A 39 -2.326 -8.470 6.250 1.00 0.00 C ATOM 524 C PHE A 39 -2.875 -8.343 7.622 1.00 0.00 C ATOM 525 O PHE A 39 -2.295 -8.897 8.555 1.00 0.00 O ATOM 526 CB PHE A 39 -2.649 -9.873 5.654 1.00 0.00 C ATOM 527 CG PHE A 39 -4.095 -10.082 5.275 1.00 0.00 C ATOM 528 CD1 PHE A 39 -4.798 -9.145 4.496 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.748 -11.274 5.638 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.116 -9.396 4.101 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.068 -11.522 5.248 1.00 0.00 C ATOM 532 CZ PHE A 39 -6.755 -10.581 4.474 1.00 0.00 C ATOM 0 H PHE A 39 -0.656 -8.716 7.447 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.715 -7.766 5.514 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.030 -10.028 4.770 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.364 -10.635 6.380 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.316 -8.225 4.201 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.221 -12.010 6.228 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.644 -8.668 3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.556 -12.439 5.544 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.773 -10.769 4.167 1.00 0.00 H new ATOM 542 N LYS A 40 -3.973 -7.592 7.781 1.00 0.00 N ATOM 543 CA LYS A 40 -4.652 -7.461 9.040 1.00 0.00 C ATOM 544 C LYS A 40 -5.978 -7.032 8.520 1.00 0.00 C ATOM 545 O LYS A 40 -6.477 -5.943 8.793 1.00 0.00 O ATOM 546 CB LYS A 40 -4.034 -6.405 9.995 1.00 0.00 C ATOM 547 CG LYS A 40 -4.691 -6.300 11.386 1.00 0.00 C ATOM 548 CD LYS A 40 -4.648 -7.595 12.214 1.00 0.00 C ATOM 549 CE LYS A 40 -5.217 -7.402 13.626 1.00 0.00 C ATOM 550 NZ LYS A 40 -5.236 -8.680 14.379 1.00 0.00 N ATOM 0 H LYS A 40 -4.404 -7.062 7.023 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.631 -8.355 9.663 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.977 -6.636 10.129 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.088 -5.429 9.513 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.196 -5.508 11.948 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.731 -5.999 11.260 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.214 -8.372 11.700 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.618 -7.945 12.284 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.617 -6.669 14.165 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.228 -7.001 13.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.626 -8.517 15.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.828 -9.371 13.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.267 -9.049 14.461 1.00 0.00 H new ATOM 564 N VAL A 41 -6.519 -7.894 7.627 1.00 0.00 N ATOM 565 CA VAL A 41 -7.523 -7.576 6.656 1.00 0.00 C ATOM 566 C VAL A 41 -7.020 -6.424 5.816 1.00 0.00 C ATOM 567 O VAL A 41 -5.829 -6.351 5.501 1.00 0.00 O ATOM 568 CB VAL A 41 -8.935 -7.502 7.217 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.956 -7.870 6.116 1.00 0.00 C ATOM 570 CG2 VAL A 41 -9.088 -8.489 8.400 1.00 0.00 C ATOM 0 H VAL A 41 -6.234 -8.872 7.585 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.671 -8.405 5.964 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.121 -6.486 7.565 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.966 -7.815 6.523 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.862 -7.172 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.761 -8.883 5.763 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.102 -8.429 8.795 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.893 -9.504 8.054 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.377 -8.230 9.184 1.00 0.00 H new ATOM 580 N GLY A 42 -7.921 -5.531 5.414 1.00 0.00 N ATOM 581 CA GLY A 42 -7.655 -4.519 4.456 1.00 0.00 C ATOM 582 C GLY A 42 -8.932 -4.687 3.739 1.00 0.00 C ATOM 583 O GLY A 42 -9.976 -4.793 4.380 1.00 0.00 O ATOM 0 H GLY A 42 -8.877 -5.511 5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.523 -3.528 4.890 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.777 -4.717 3.841 1.00 0.00 H new ATOM 587 N HIS A 43 -8.877 -4.799 2.407 1.00 0.00 N ATOM 588 CA HIS A 43 -10.031 -4.933 1.566 1.00 0.00 C ATOM 589 C HIS A 43 -9.834 -6.203 0.785 1.00 0.00 C ATOM 590 O HIS A 43 -10.571 -6.474 -0.160 1.00 0.00 O ATOM 591 CB HIS A 43 -10.143 -3.755 0.563 1.00 0.00 C ATOM 592 CG HIS A 43 -10.232 -2.390 1.203 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.059 -1.240 0.478 1.00 0.00 N ATOM 594 CD2 HIS A 43 -10.379 -2.022 2.498 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.076 -0.211 1.314 1.00 0.00 C ATOM 596 NE2 HIS A 43 -10.276 -0.659 2.546 1.00 0.00 N ATOM 0 H HIS A 43 -7.998 -4.797 1.889 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.936 -4.942 2.173 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -9.277 -3.775 -0.099 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -11.024 -3.908 -0.060 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -9.938 -1.185 -0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -10.546 -2.682 3.336 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.948 0.825 1.036 1.00 0.00 H new ATOM 605 N GLY A 44 -8.831 -7.032 1.150 1.00 0.00 N ATOM 606 CA GLY A 44 -8.601 -8.248 0.412 1.00 0.00 C ATOM 607 C GLY A 44 -7.258 -8.775 0.769 1.00 0.00 C ATOM 608 O GLY A 44 -7.097 -9.952 1.080 1.00 0.00 O ATOM 0 H GLY A 44 -8.196 -6.870 1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -9.370 -8.984 0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.659 -8.057 -0.659 1.00 0.00 H new ATOM 612 N LEU A 45 -6.244 -7.897 0.722 1.00 0.00 N ATOM 613 CA LEU A 45 -4.853 -8.184 0.941 1.00 0.00 C ATOM 614 C LEU A 45 -4.402 -6.754 0.953 1.00 0.00 C ATOM 615 O LEU A 45 -5.277 -5.890 0.886 1.00 0.00 O ATOM 616 CB LEU A 45 -4.256 -9.065 -0.188 1.00 0.00 C ATOM 617 CG LEU A 45 -2.775 -9.504 -0.109 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.381 -10.115 1.249 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.492 -10.515 -1.238 1.00 0.00 C ATOM 0 H LEU A 45 -6.404 -6.911 0.516 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.570 -8.771 1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.862 -9.969 -0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.387 -8.527 -1.127 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.169 -8.605 -0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.329 -10.399 1.229 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.544 -9.382 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.991 -10.998 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.450 -10.831 -1.191 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.140 -11.383 -1.120 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.686 -10.047 -2.203 1.00 0.00 H new ATOM 631 N ALA A 46 -3.105 -6.427 1.064 1.00 0.00 N ATOM 632 CA ALA A 46 -2.649 -5.076 0.967 1.00 0.00 C ATOM 633 C ALA A 46 -1.190 -5.324 0.926 1.00 0.00 C ATOM 634 O ALA A 46 -0.799 -6.484 1.075 1.00 0.00 O ATOM 635 CB ALA A 46 -3.007 -4.192 2.177 1.00 0.00 C ATOM 0 H ALA A 46 -2.362 -7.108 1.223 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.088 -4.531 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.622 -3.185 2.018 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.090 -4.153 2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.562 -4.612 3.079 1.00 0.00 H new ATOM 641 N CYS A 47 -0.359 -4.273 0.728 1.00 0.00 N ATOM 642 CA CYS A 47 1.072 -4.424 0.869 1.00 0.00 C ATOM 643 C CYS A 47 1.407 -3.400 1.893 1.00 0.00 C ATOM 644 O CYS A 47 0.486 -2.776 2.411 1.00 0.00 O ATOM 645 CB CYS A 47 1.884 -4.159 -0.410 1.00 0.00 C ATOM 646 SG CYS A 47 1.214 -5.070 -1.813 1.00 0.00 S ATOM 0 H CYS A 47 -0.668 -3.334 0.475 1.00 0.00 H new ATOM 0 HA CYS A 47 1.324 -5.453 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.879 -3.092 -0.631 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.923 -4.447 -0.250 1.00 0.00 H new ATOM 651 N TRP A 48 2.705 -3.167 2.201 1.00 0.00 N ATOM 652 CA TRP A 48 3.123 -2.226 3.214 1.00 0.00 C ATOM 653 C TRP A 48 4.198 -1.415 2.549 1.00 0.00 C ATOM 654 O TRP A 48 4.855 -1.921 1.641 1.00 0.00 O ATOM 655 CB TRP A 48 3.632 -2.952 4.500 1.00 0.00 C ATOM 656 CG TRP A 48 4.345 -2.098 5.537 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.666 -1.762 5.541 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.749 -1.408 6.649 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.927 -0.859 6.534 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.765 -0.622 7.237 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.453 -1.394 7.154 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.492 0.202 8.322 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.177 -0.571 8.256 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.183 0.223 8.827 1.00 0.00 C ATOM 0 H TRP A 48 3.481 -3.641 1.738 1.00 0.00 H new ATOM 0 HA TRP A 48 2.303 -1.598 3.564 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.777 -3.427 4.982 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.309 -3.749 4.194 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.403 -2.154 4.856 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.833 -0.431 6.724 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.679 -2.001 6.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.267 0.810 8.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.179 -0.548 8.669 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.947 0.859 9.667 1.00 0.00 H new ATOM 675 N CYS A 49 4.402 -0.144 2.977 1.00 0.00 N ATOM 676 CA CYS A 49 5.477 0.690 2.494 1.00 0.00 C ATOM 677 C CYS A 49 5.910 1.524 3.657 1.00 0.00 C ATOM 678 O CYS A 49 5.119 1.790 4.561 1.00 0.00 O ATOM 679 CB CYS A 49 5.088 1.681 1.378 1.00 0.00 C ATOM 680 SG CYS A 49 5.042 0.917 -0.262 1.00 0.00 S ATOM 0 H CYS A 49 3.810 0.312 3.671 1.00 0.00 H new ATOM 0 HA CYS A 49 6.233 0.024 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.110 2.106 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.800 2.506 1.368 1.00 0.00 H new ATOM 685 N ASN A 50 7.182 1.983 3.624 1.00 0.00 N ATOM 686 CA ASN A 50 7.718 2.930 4.567 1.00 0.00 C ATOM 687 C ASN A 50 8.123 4.108 3.741 1.00 0.00 C ATOM 688 O ASN A 50 8.687 3.936 2.662 1.00 0.00 O ATOM 689 CB ASN A 50 9.026 2.482 5.280 1.00 0.00 C ATOM 690 CG ASN A 50 8.726 1.531 6.443 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.273 0.400 6.244 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.992 2.001 7.696 1.00 0.00 N ATOM 0 H ASN A 50 7.858 1.687 2.920 1.00 0.00 H new ATOM 0 HA ASN A 50 6.961 3.091 5.334 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.683 1.989 4.564 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.559 3.357 5.651 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.817 1.411 8.510 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.366 2.942 7.819 1.00 0.00 H new ATOM 699 N ALA A 51 7.879 5.323 4.281 1.00 0.00 N ATOM 700 CA ALA A 51 8.349 6.602 3.807 1.00 0.00 C ATOM 701 C ALA A 51 7.773 6.932 2.470 1.00 0.00 C ATOM 702 O ALA A 51 8.489 7.227 1.517 1.00 0.00 O ATOM 703 CB ALA A 51 9.881 6.779 3.797 1.00 0.00 C ATOM 0 H ALA A 51 7.305 5.420 5.119 1.00 0.00 H new ATOM 0 HA ALA A 51 7.985 7.314 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.130 7.773 3.424 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.267 6.664 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.330 6.026 3.150 1.00 0.00 H new ATOM 709 N LEU A 52 6.428 6.922 2.392 1.00 0.00 N ATOM 710 CA LEU A 52 5.738 7.321 1.188 1.00 0.00 C ATOM 711 C LEU A 52 5.485 8.786 1.353 1.00 0.00 C ATOM 712 O LEU A 52 4.987 9.145 2.420 1.00 0.00 O ATOM 713 CB LEU A 52 4.354 6.662 0.997 1.00 0.00 C ATOM 714 CG LEU A 52 4.423 5.208 0.491 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.040 4.546 0.587 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.964 5.115 -0.949 1.00 0.00 C ATOM 0 H LEU A 52 5.814 6.640 3.156 1.00 0.00 H new ATOM 0 HA LEU A 52 6.350 7.033 0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.818 6.682 1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.773 7.256 0.291 1.00 0.00 H new ATOM 0 HG LEU A 52 5.124 4.674 1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.102 3.519 0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.708 4.547 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.327 5.102 -0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.994 4.071 -1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.312 5.675 -1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.970 5.534 -0.988 1.00 0.00 H new ATOM 728 N PRO A 53 5.778 9.666 0.403 1.00 0.00 N ATOM 729 CA PRO A 53 5.484 11.076 0.537 1.00 0.00 C ATOM 730 C PRO A 53 4.006 11.329 0.459 1.00 0.00 C ATOM 731 O PRO A 53 3.218 10.418 0.212 1.00 0.00 O ATOM 732 CB PRO A 53 6.201 11.749 -0.646 1.00 0.00 C ATOM 733 CG PRO A 53 7.267 10.742 -1.090 1.00 0.00 C ATOM 734 CD PRO A 53 6.626 9.396 -0.760 1.00 0.00 C ATOM 0 HA PRO A 53 5.816 11.465 1.500 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.505 11.969 -1.455 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.652 12.695 -0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.490 10.833 -2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.205 10.885 -0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.040 9.020 -1.599 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.380 8.642 -0.534 1.00 0.00 H new ATOM 742 N ASP A 54 3.607 12.590 0.649 1.00 0.00 N ATOM 743 CA ASP A 54 2.217 12.947 0.763 1.00 0.00 C ATOM 744 C ASP A 54 1.557 13.154 -0.583 1.00 0.00 C ATOM 745 O ASP A 54 0.508 13.790 -0.665 1.00 0.00 O ATOM 746 CB ASP A 54 2.049 14.258 1.564 1.00 0.00 C ATOM 747 CG ASP A 54 2.790 14.174 2.902 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.417 13.314 3.743 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.752 14.966 3.093 1.00 0.00 O ATOM 0 H ASP A 54 4.248 13.380 0.726 1.00 0.00 H new ATOM 0 HA ASP A 54 1.740 12.111 1.274 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.432 15.097 0.983 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.990 14.449 1.740 1.00 0.00 H new ATOM 754 N ASN A 55 2.139 12.621 -1.680 1.00 0.00 N ATOM 755 CA ASN A 55 1.503 12.636 -2.981 1.00 0.00 C ATOM 756 C ASN A 55 0.880 11.287 -3.209 1.00 0.00 C ATOM 757 O ASN A 55 0.211 11.079 -4.219 1.00 0.00 O ATOM 758 CB ASN A 55 2.460 12.959 -4.172 1.00 0.00 C ATOM 759 CG ASN A 55 3.524 11.870 -4.400 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.316 11.587 -3.495 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.512 11.226 -5.602 1.00 0.00 N ATOM 0 H ASN A 55 3.056 12.175 -1.671 1.00 0.00 H new ATOM 0 HA ASN A 55 0.770 13.442 -2.963 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.871 13.080 -5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.957 13.911 -3.984 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.177 10.474 -5.785 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.838 11.496 -6.319 1.00 0.00 H new ATOM 768 N VAL A 56 1.125 10.332 -2.287 1.00 0.00 N ATOM 769 CA VAL A 56 0.694 8.966 -2.411 1.00 0.00 C ATOM 770 C VAL A 56 -0.559 8.903 -1.566 1.00 0.00 C ATOM 771 O VAL A 56 -0.907 9.872 -0.894 1.00 0.00 O ATOM 772 CB VAL A 56 1.786 7.981 -1.978 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.550 6.591 -2.612 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.163 8.544 -2.415 1.00 0.00 C ATOM 0 H VAL A 56 1.640 10.516 -1.426 1.00 0.00 H new ATOM 0 HA VAL A 56 0.490 8.671 -3.440 1.00 0.00 H new ATOM 0 HB VAL A 56 1.760 7.863 -0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.336 5.907 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.582 6.205 -2.293 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.566 6.679 -3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.951 7.854 -2.114 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.180 8.663 -3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.328 9.512 -1.941 1.00 0.00 H new ATOM 784 N GLY A 57 -1.288 7.773 -1.581 1.00 0.00 N ATOM 785 CA GLY A 57 -2.533 7.605 -0.898 1.00 0.00 C ATOM 786 C GLY A 57 -2.379 6.177 -0.542 1.00 0.00 C ATOM 787 O GLY A 57 -1.578 5.485 -1.178 1.00 0.00 O ATOM 0 H GLY A 57 -0.997 6.940 -2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.631 8.253 -0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.397 7.794 -1.535 1.00 0.00 H new ATOM 791 N ILE A 58 -3.086 5.709 0.502 1.00 0.00 N ATOM 792 CA ILE A 58 -2.834 4.442 1.117 1.00 0.00 C ATOM 793 C ILE A 58 -4.189 4.070 1.624 1.00 0.00 C ATOM 794 O ILE A 58 -5.165 4.700 1.215 1.00 0.00 O ATOM 795 CB ILE A 58 -1.799 4.488 2.237 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.068 5.612 3.262 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.395 4.606 1.606 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.090 5.555 4.436 1.00 0.00 C ATOM 0 H ILE A 58 -3.854 6.226 0.931 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.398 3.723 0.423 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.867 3.563 2.810 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.988 6.581 2.769 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.089 5.528 3.635 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.357 4.640 2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.210 3.744 0.966 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.339 5.518 1.012 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.312 6.362 5.134 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.189 4.596 4.946 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.071 5.666 4.066 1.00 0.00 H new ATOM 810 N ILE A 59 -4.287 3.034 2.502 1.00 0.00 N ATOM 811 CA ILE A 59 -5.560 2.478 2.904 1.00 0.00 C ATOM 812 C ILE A 59 -6.288 3.467 3.772 1.00 0.00 C ATOM 813 O ILE A 59 -5.718 4.021 4.712 1.00 0.00 O ATOM 814 CB ILE A 59 -5.524 1.167 3.705 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.297 0.278 3.441 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.830 0.378 3.457 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.189 -0.326 2.045 1.00 0.00 C ATOM 0 H ILE A 59 -3.481 2.582 2.933 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.046 2.259 1.953 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.437 1.456 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.400 0.868 3.629 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.301 -0.535 4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.806 -0.552 4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.683 0.977 3.777 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.923 0.153 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.285 -0.932 1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.060 -0.952 1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.145 0.473 1.305 1.00 0.00 H new ATOM 829 N VAL A 60 -7.586 3.657 3.477 1.00 0.00 N ATOM 830 CA VAL A 60 -8.563 4.251 4.342 1.00 0.00 C ATOM 831 C VAL A 60 -9.515 3.093 4.504 1.00 0.00 C ATOM 832 O VAL A 60 -9.920 2.497 3.507 1.00 0.00 O ATOM 833 CB VAL A 60 -9.208 5.464 3.682 1.00 0.00 C ATOM 834 CG1 VAL A 60 -10.573 5.819 4.299 1.00 0.00 C ATOM 835 CG2 VAL A 60 -8.201 6.633 3.737 1.00 0.00 C ATOM 0 H VAL A 60 -7.980 3.379 2.578 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.184 4.644 5.286 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.434 5.234 2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.986 6.690 3.791 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -11.254 4.976 4.186 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -10.446 6.043 5.358 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -8.641 7.514 3.270 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.959 6.856 4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -7.292 6.355 3.204 1.00 0.00 H new ATOM 845 N GLU A 61 -9.840 2.689 5.757 1.00 0.00 N ATOM 846 CA GLU A 61 -10.536 1.441 5.982 1.00 0.00 C ATOM 847 C GLU A 61 -12.016 1.653 6.120 1.00 0.00 C ATOM 848 O GLU A 61 -12.807 0.903 5.548 1.00 0.00 O ATOM 849 CB GLU A 61 -10.014 0.703 7.236 1.00 0.00 C ATOM 850 CG GLU A 61 -10.582 -0.716 7.444 1.00 0.00 C ATOM 851 CD GLU A 61 -10.249 -1.602 6.244 1.00 0.00 C ATOM 852 OE1 GLU A 61 -9.036 -1.759 5.941 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.204 -2.126 5.611 1.00 0.00 O ATOM 0 H GLU A 61 -9.626 3.216 6.604 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.340 0.824 5.105 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.928 0.637 7.174 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -10.247 1.303 8.115 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -10.167 -1.152 8.353 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -11.662 -0.666 7.579 1.00 0.00 H new ATOM 860 N GLY A 62 -12.437 2.683 6.887 1.00 0.00 N ATOM 861 CA GLY A 62 -13.822 2.886 7.259 1.00 0.00 C ATOM 862 C GLY A 62 -14.577 3.538 6.144 1.00 0.00 C ATOM 863 O GLY A 62 -15.083 4.649 6.280 1.00 0.00 O ATOM 0 H GLY A 62 -11.806 3.393 7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -14.282 1.929 7.506 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -13.877 3.506 8.154 1.00 0.00 H new ATOM 867 N GLU A 63 -14.649 2.833 5.004 1.00 0.00 N ATOM 868 CA GLU A 63 -15.258 3.289 3.797 1.00 0.00 C ATOM 869 C GLU A 63 -15.464 2.021 3.031 1.00 0.00 C ATOM 870 O GLU A 63 -16.601 1.609 2.815 1.00 0.00 O ATOM 871 CB GLU A 63 -14.337 4.267 3.020 1.00 0.00 C ATOM 872 CG GLU A 63 -14.874 4.720 1.651 1.00 0.00 C ATOM 873 CD GLU A 63 -13.928 5.777 1.083 1.00 0.00 C ATOM 874 OE1 GLU A 63 -12.723 5.456 0.903 1.00 0.00 O ATOM 875 OE2 GLU A 63 -14.395 6.919 0.829 1.00 0.00 O ATOM 0 H GLU A 63 -14.261 1.893 4.920 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.177 3.848 3.971 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.168 5.150 3.637 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.368 3.790 2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -14.944 3.870 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.879 5.128 1.755 1.00 0.00 H new ATOM 882 N LYS A 64 -14.326 1.398 2.642 1.00 0.00 N ATOM 883 CA LYS A 64 -14.126 0.278 1.760 1.00 0.00 C ATOM 884 C LYS A 64 -13.115 0.931 0.883 1.00 0.00 C ATOM 885 O LYS A 64 -12.275 1.662 1.405 1.00 0.00 O ATOM 886 CB LYS A 64 -15.329 -0.366 1.006 1.00 0.00 C ATOM 887 CG LYS A 64 -15.061 -1.767 0.403 1.00 0.00 C ATOM 888 CD LYS A 64 -14.773 -2.863 1.446 1.00 0.00 C ATOM 889 CE LYS A 64 -14.566 -4.247 0.811 1.00 0.00 C ATOM 890 NZ LYS A 64 -14.324 -5.284 1.841 1.00 0.00 N ATOM 0 H LYS A 64 -13.429 1.729 2.997 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.861 -0.640 2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.170 -0.440 1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.634 0.305 0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.925 -2.065 -0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.214 -1.700 -0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.884 -2.592 2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.601 -2.912 2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.444 -4.514 0.223 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.721 -4.211 0.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -14.188 -6.206 1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -13.472 -5.040 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -15.142 -5.334 2.482 1.00 0.00 H new ATOM 904 N CYS A 65 -13.193 0.709 -0.437 1.00 0.00 N ATOM 905 CA CYS A 65 -12.351 1.341 -1.428 1.00 0.00 C ATOM 906 C CYS A 65 -13.172 2.460 -2.009 1.00 0.00 C ATOM 907 O CYS A 65 -14.392 2.350 -2.118 1.00 0.00 O ATOM 908 CB CYS A 65 -11.894 0.360 -2.559 1.00 0.00 C ATOM 909 SG CYS A 65 -10.959 1.099 -3.958 1.00 0.00 S ATOM 0 H CYS A 65 -13.869 0.062 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.431 1.693 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.276 -0.416 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.779 -0.132 -2.962 1.00 0.00 H new ATOM 914 N HIS A 66 -12.488 3.552 -2.414 1.00 0.00 N ATOM 915 CA HIS A 66 -13.007 4.626 -3.199 1.00 0.00 C ATOM 916 C HIS A 66 -11.845 4.616 -4.121 1.00 0.00 C ATOM 917 O HIS A 66 -10.728 4.564 -3.616 1.00 0.00 O ATOM 918 CB HIS A 66 -13.030 5.976 -2.430 1.00 0.00 C ATOM 919 CG HIS A 66 -12.707 7.210 -3.238 1.00 0.00 C ATOM 920 ND1 HIS A 66 -13.323 7.756 -4.313 1.00 0.00 N flip ATOM 921 CD2 HIS A 66 -11.609 7.981 -2.965 1.00 0.00 C flip ATOM 922 CE1 HIS A 66 -12.590 8.855 -4.679 1.00 0.00 C flip ATOM 923 NE2 HIS A 66 -11.563 8.967 -3.847 1.00 0.00 N flip ATOM 0 H HIS A 66 -11.506 3.688 -2.174 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.024 4.527 -3.579 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.020 6.103 -1.991 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -12.321 5.912 -1.604 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -14.171 7.414 -4.765 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -10.901 7.813 -2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -12.811 9.516 -5.504 1.00 0.00 H new ATOM 932 N SER A 67 -12.046 4.590 -5.449 1.00 0.00 N ATOM 933 CA SER A 67 -10.947 4.483 -6.367 1.00 0.00 C ATOM 934 C SER A 67 -10.464 5.915 -6.664 1.00 0.00 C ATOM 935 O SER A 67 -9.363 6.306 -6.268 1.00 0.00 O ATOM 936 CB SER A 67 -11.394 3.751 -7.652 1.00 0.00 C ATOM 937 OG SER A 67 -12.765 4.047 -7.933 1.00 0.00 O ATOM 0 H SER A 67 -12.964 4.643 -5.890 1.00 0.00 H new ATOM 0 HA SER A 67 -10.131 3.899 -5.943 1.00 0.00 H new ATOM 0 HB2 SER A 67 -10.768 4.057 -8.491 1.00 0.00 H new ATOM 0 HB3 SER A 67 -11.263 2.676 -7.532 1.00 0.00 H new ATOM 0 HG SER A 67 -12.910 5.014 -7.872 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.333 6.704 -7.359 1.00 0.00 N TER 946 NH2 A 68