USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 HIS : no HE2:sc= 0.382 K(o=1,f=-0.94) USER MOD Set 1.2: A 53 HIS : no HE2:sc= 0.652 K(o=1,f=-2.9!) USER MOD Set 2.1: A 45 HIS : no HD1:sc= -0.0657 X(o=1.2,f=0.69) USER MOD Set 2.2: A 66 HIS : no HE2:sc= 1.24 K(o=1.2,f=-3.7!) USER MOD Set 3.1: A 17 HIS : no HE2:sc= 0 X(o=-0.91,f=-1) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -0.909 K(o=-0.91,f=-2.5!) USER MOD Single : A 5 THR OG1 : rot -110:sc= -0.201 USER MOD Single : A 6 TYR OH : rot 83:sc= 0.224 USER MOD Single : A 8 ASN : amide:sc= -1.17 K(o=-1.2,f=-0.52) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -176:sc= 1.26 (180deg=1.15) USER MOD Single : A 12 ASN : amide:sc= -2.34! K(o=-2.3!,f=-1.6) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= -0.0918 (180deg=-1.04!) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00328) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= -0.155 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -98:sc= 1.03 (180deg=-0.663!) USER MOD Single : A 43 SER OG : rot -160:sc= 0.254 USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= 1.15 (180deg=0.951) USER MOD Single : A 49 CYS SG : rot 180:sc= -1.16 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 156:sc= 1.31 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.241 K(o=0.24,f=-11!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.192 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 178:sc= 0.299 (180deg=0.238) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.164 2.420 -8.844 1.00 0.00 N ATOM 14 CA ASP A 2 8.324 1.300 -9.215 1.00 0.00 C ATOM 15 C ASP A 2 8.199 0.335 -8.036 1.00 0.00 C ATOM 16 O ASP A 2 8.012 0.777 -6.907 1.00 0.00 O ATOM 17 CB ASP A 2 8.872 0.665 -10.508 1.00 0.00 C ATOM 18 CG ASP A 2 9.014 1.642 -11.674 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.886 2.540 -11.574 1.00 0.00 O ATOM 20 OD2 ASP A 2 8.261 1.474 -12.652 1.00 0.00 O ATOM 0 HA ASP A 2 7.307 1.622 -9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.846 0.223 -10.298 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.211 -0.148 -10.808 1.00 0.00 H new ATOM 25 N VAL A 3 8.262 -0.975 -8.277 1.00 0.00 N ATOM 26 CA VAL A 3 8.066 -1.955 -7.216 1.00 0.00 C ATOM 27 C VAL A 3 9.084 -1.739 -6.094 1.00 0.00 C ATOM 28 O VAL A 3 10.279 -1.626 -6.365 1.00 0.00 O ATOM 29 CB VAL A 3 8.079 -3.391 -7.776 1.00 0.00 C ATOM 30 CG1 VAL A 3 6.926 -3.592 -8.767 1.00 0.00 C ATOM 31 CG2 VAL A 3 9.401 -3.778 -8.453 1.00 0.00 C ATOM 0 H VAL A 3 8.447 -1.378 -9.196 1.00 0.00 H new ATOM 0 HA VAL A 3 7.078 -1.811 -6.778 1.00 0.00 H new ATOM 0 HB VAL A 3 7.958 -4.045 -6.912 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.951 -4.611 -9.152 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.977 -3.419 -8.261 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.030 -2.889 -9.594 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.335 -4.802 -8.822 1.00 0.00 H new ATOM 0 HG22 VAL A 3 9.594 -3.103 -9.287 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.215 -3.704 -7.731 1.00 0.00 H new ATOM 41 N VAL A 4 8.620 -1.666 -4.843 1.00 0.00 N ATOM 42 CA VAL A 4 9.479 -1.611 -3.676 1.00 0.00 C ATOM 43 C VAL A 4 8.963 -2.668 -2.721 1.00 0.00 C ATOM 44 O VAL A 4 7.783 -3.031 -2.747 1.00 0.00 O ATOM 45 CB VAL A 4 9.479 -0.207 -3.043 1.00 0.00 C ATOM 46 CG1 VAL A 4 10.209 -0.184 -1.686 1.00 0.00 C ATOM 47 CG2 VAL A 4 10.187 0.787 -3.969 1.00 0.00 C ATOM 0 H VAL A 4 7.625 -1.644 -4.619 1.00 0.00 H new ATOM 0 HA VAL A 4 10.518 -1.807 -3.940 1.00 0.00 H new ATOM 0 HB VAL A 4 8.435 0.069 -2.893 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.184 0.826 -1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.715 -0.868 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.245 -0.494 -1.825 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.182 1.777 -3.513 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.217 0.466 -4.128 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.667 0.826 -4.926 1.00 0.00 H new ATOM 57 N THR A 5 9.855 -3.135 -1.855 1.00 0.00 N ATOM 58 CA THR A 5 9.443 -3.625 -0.575 1.00 0.00 C ATOM 59 C THR A 5 10.284 -2.996 0.515 1.00 0.00 C ATOM 60 O THR A 5 11.428 -2.601 0.306 1.00 0.00 O ATOM 61 CB THR A 5 9.510 -5.158 -0.545 1.00 0.00 C ATOM 62 OG1 THR A 5 9.328 -5.614 0.778 1.00 0.00 O ATOM 63 CG2 THR A 5 10.850 -5.711 -1.047 1.00 0.00 C ATOM 0 H THR A 5 10.859 -3.179 -2.028 1.00 0.00 H new ATOM 0 HA THR A 5 8.406 -3.343 -0.394 1.00 0.00 H new ATOM 0 HB THR A 5 8.722 -5.512 -1.209 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.172 -5.980 1.117 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.834 -6.800 -1.001 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.012 -5.394 -2.077 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.657 -5.333 -0.420 1.00 0.00 H new ATOM 71 N TYR A 6 9.656 -2.950 1.683 1.00 0.00 N ATOM 72 CA TYR A 6 10.213 -2.488 2.936 1.00 0.00 C ATOM 73 C TYR A 6 11.062 -3.578 3.595 1.00 0.00 C ATOM 74 O TYR A 6 12.150 -3.279 4.079 1.00 0.00 O ATOM 75 CB TYR A 6 9.044 -2.087 3.825 1.00 0.00 C ATOM 76 CG TYR A 6 8.231 -0.909 3.316 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.853 0.326 3.056 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.852 -1.053 3.083 1.00 0.00 C ATOM 79 CE1 TYR A 6 8.095 1.413 2.593 1.00 0.00 C ATOM 80 CE2 TYR A 6 6.093 0.040 2.636 1.00 0.00 C ATOM 81 CZ TYR A 6 6.700 1.295 2.474 1.00 0.00 C ATOM 82 OH TYR A 6 5.954 2.361 2.063 1.00 0.00 O ATOM 0 H TYR A 6 8.687 -3.253 1.780 1.00 0.00 H new ATOM 0 HA TYR A 6 10.875 -1.638 2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.382 -2.945 3.939 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.426 -1.845 4.817 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.916 0.438 3.213 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.375 -2.008 3.248 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.584 2.339 2.329 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.043 -0.085 2.417 1.00 0.00 H new ATOM 0 HH TYR A 6 5.969 2.413 1.084 1.00 0.00 H new ATOM 92 N GLU A 7 10.560 -4.825 3.576 1.00 0.00 N ATOM 93 CA GLU A 7 11.114 -6.019 4.230 1.00 0.00 C ATOM 94 C GLU A 7 10.551 -6.102 5.651 1.00 0.00 C ATOM 95 O GLU A 7 10.388 -5.080 6.311 1.00 0.00 O ATOM 96 CB GLU A 7 12.644 -6.029 4.194 1.00 0.00 C ATOM 97 CG GLU A 7 13.403 -7.364 4.286 1.00 0.00 C ATOM 98 CD GLU A 7 13.234 -8.111 5.600 1.00 0.00 C ATOM 99 OE1 GLU A 7 14.038 -7.879 6.528 1.00 0.00 O ATOM 100 OE2 GLU A 7 12.298 -8.936 5.644 1.00 0.00 O ATOM 0 H GLU A 7 9.700 -5.037 3.070 1.00 0.00 H new ATOM 0 HA GLU A 7 10.811 -6.912 3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 7 12.950 -5.544 3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.992 -5.400 5.013 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.071 -8.010 3.473 1.00 0.00 H new ATOM 0 HG3 GLU A 7 14.464 -7.173 4.128 1.00 0.00 H new ATOM 107 N ASN A 8 10.188 -7.305 6.096 1.00 0.00 N ATOM 108 CA ASN A 8 9.440 -7.531 7.329 1.00 0.00 C ATOM 109 C ASN A 8 9.632 -8.964 7.780 1.00 0.00 C ATOM 110 O ASN A 8 9.750 -9.868 6.955 1.00 0.00 O ATOM 111 CB ASN A 8 7.938 -7.334 7.117 1.00 0.00 C ATOM 112 CG ASN A 8 7.574 -5.873 6.963 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.421 -5.168 7.954 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.424 -5.437 5.716 1.00 0.00 N ATOM 0 H ASN A 8 10.411 -8.166 5.598 1.00 0.00 H new ATOM 0 HA ASN A 8 9.809 -6.818 8.067 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.622 -7.882 6.229 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.394 -7.756 7.962 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.167 -4.465 5.543 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.566 -6.074 4.932 1.00 0.00 H new ATOM 121 N LYS A 9 9.538 -9.189 9.090 1.00 0.00 N ATOM 122 CA LYS A 9 9.706 -10.501 9.697 1.00 0.00 C ATOM 123 C LYS A 9 8.349 -11.202 9.839 1.00 0.00 C ATOM 124 O LYS A 9 8.165 -12.076 10.691 1.00 0.00 O ATOM 125 CB LYS A 9 10.451 -10.339 11.029 1.00 0.00 C ATOM 126 CG LYS A 9 11.979 -10.269 10.846 1.00 0.00 C ATOM 127 CD LYS A 9 12.502 -8.921 10.314 1.00 0.00 C ATOM 128 CE LYS A 9 13.650 -9.079 9.306 1.00 0.00 C ATOM 129 NZ LYS A 9 14.836 -9.747 9.874 1.00 0.00 N ATOM 0 H LYS A 9 9.340 -8.451 9.766 1.00 0.00 H new ATOM 0 HA LYS A 9 10.310 -11.147 9.059 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.106 -9.433 11.527 1.00 0.00 H new ATOM 0 HB3 LYS A 9 10.205 -11.175 11.683 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.456 -10.476 11.804 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.286 -11.059 10.160 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.682 -8.381 9.841 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.843 -8.313 11.152 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.295 -9.651 8.448 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.938 -8.095 8.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.574 -9.823 9.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.197 -9.191 10.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.574 -10.698 10.203 1.00 0.00 H new ATOM 143 N LYS A 10 7.389 -10.836 8.985 1.00 0.00 N ATOM 144 CA LYS A 10 6.316 -11.724 8.561 1.00 0.00 C ATOM 145 C LYS A 10 6.668 -12.135 7.134 1.00 0.00 C ATOM 146 O LYS A 10 7.251 -13.194 6.928 1.00 0.00 O ATOM 147 CB LYS A 10 4.910 -11.090 8.679 1.00 0.00 C ATOM 148 CG LYS A 10 4.710 -10.077 9.814 1.00 0.00 C ATOM 149 CD LYS A 10 5.253 -10.461 11.204 1.00 0.00 C ATOM 150 CE LYS A 10 4.963 -11.903 11.656 1.00 0.00 C ATOM 151 NZ LYS A 10 6.111 -12.479 12.387 1.00 0.00 N ATOM 0 H LYS A 10 7.339 -9.906 8.568 1.00 0.00 H new ATOM 0 HA LYS A 10 6.248 -12.592 9.217 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.678 -10.596 7.736 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.183 -11.892 8.806 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.178 -9.139 9.516 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.642 -9.884 9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.332 -10.308 11.208 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.832 -9.777 11.941 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.080 -11.915 12.295 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.736 -12.520 10.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.911 -13.473 12.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.963 -12.427 11.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.268 -11.943 13.265 1.00 0.00 H new ATOM 165 N GLY A 11 6.394 -11.236 6.187 1.00 0.00 N ATOM 166 CA GLY A 11 6.696 -11.375 4.782 1.00 0.00 C ATOM 167 C GLY A 11 6.873 -9.962 4.248 1.00 0.00 C ATOM 168 O GLY A 11 6.109 -9.063 4.612 1.00 0.00 O ATOM 0 H GLY A 11 5.933 -10.352 6.401 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.601 -11.964 4.634 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.891 -11.891 4.259 1.00 0.00 H new ATOM 172 N ASN A 12 7.913 -9.780 3.434 1.00 0.00 N ATOM 173 CA ASN A 12 8.300 -8.538 2.771 1.00 0.00 C ATOM 174 C ASN A 12 7.063 -7.973 2.076 1.00 0.00 C ATOM 175 O ASN A 12 6.330 -8.699 1.404 1.00 0.00 O ATOM 176 CB ASN A 12 9.372 -8.888 1.729 1.00 0.00 C ATOM 177 CG ASN A 12 10.733 -9.207 2.346 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.749 -9.114 1.667 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.762 -9.548 3.635 1.00 0.00 N ATOM 0 H ASN A 12 8.547 -10.546 3.207 1.00 0.00 H new ATOM 0 HA ASN A 12 8.691 -7.804 3.475 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.036 -9.745 1.145 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.481 -8.054 1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.653 -9.743 4.091 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.893 -9.614 4.165 1.00 0.00 H new ATOM 186 N VAL A 13 6.822 -6.684 2.279 1.00 0.00 N ATOM 187 CA VAL A 13 5.664 -5.974 1.773 1.00 0.00 C ATOM 188 C VAL A 13 5.974 -5.554 0.343 1.00 0.00 C ATOM 189 O VAL A 13 6.568 -4.505 0.132 1.00 0.00 O ATOM 190 CB VAL A 13 5.406 -4.782 2.712 1.00 0.00 C ATOM 191 CG1 VAL A 13 4.497 -3.702 2.113 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.758 -5.304 3.999 1.00 0.00 C ATOM 0 H VAL A 13 7.450 -6.089 2.818 1.00 0.00 H new ATOM 0 HA VAL A 13 4.759 -6.581 1.752 1.00 0.00 H new ATOM 0 HB VAL A 13 6.373 -4.314 2.895 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.364 -2.897 2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.953 -3.304 1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.527 -4.136 1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.569 -4.470 4.675 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.816 -5.797 3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.428 -6.017 4.480 1.00 0.00 H new ATOM 202 N THR A 14 5.587 -6.360 -0.644 1.00 0.00 N ATOM 203 CA THR A 14 5.739 -5.961 -2.036 1.00 0.00 C ATOM 204 C THR A 14 4.619 -4.973 -2.378 1.00 0.00 C ATOM 205 O THR A 14 3.444 -5.335 -2.343 1.00 0.00 O ATOM 206 CB THR A 14 5.827 -7.201 -2.947 1.00 0.00 C ATOM 207 OG1 THR A 14 6.176 -6.830 -4.266 1.00 0.00 O ATOM 208 CG2 THR A 14 4.567 -8.070 -2.988 1.00 0.00 C ATOM 0 H THR A 14 5.171 -7.281 -0.506 1.00 0.00 H new ATOM 0 HA THR A 14 6.679 -5.437 -2.207 1.00 0.00 H new ATOM 0 HB THR A 14 6.605 -7.815 -2.494 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.228 -7.631 -4.828 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.730 -8.916 -3.656 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.345 -8.437 -1.986 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.728 -7.477 -3.352 1.00 0.00 H new ATOM 216 N PHE A 15 4.969 -3.716 -2.671 1.00 0.00 N ATOM 217 CA PHE A 15 4.022 -2.692 -3.088 1.00 0.00 C ATOM 218 C PHE A 15 4.483 -2.110 -4.426 1.00 0.00 C ATOM 219 O PHE A 15 5.658 -1.777 -4.600 1.00 0.00 O ATOM 220 CB PHE A 15 3.836 -1.642 -1.984 1.00 0.00 C ATOM 221 CG PHE A 15 5.009 -0.723 -1.718 1.00 0.00 C ATOM 222 CD1 PHE A 15 6.033 -1.142 -0.853 1.00 0.00 C ATOM 223 CD2 PHE A 15 5.001 0.598 -2.205 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.994 -0.227 -0.405 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.970 1.515 -1.761 1.00 0.00 C ATOM 226 CZ PHE A 15 6.933 1.113 -0.820 1.00 0.00 C ATOM 0 H PHE A 15 5.932 -3.383 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 15 3.033 -3.122 -3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.973 -1.027 -2.240 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.593 -2.162 -1.057 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.080 -2.172 -0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.251 0.907 -2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.781 -0.552 0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.974 2.526 -2.142 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.627 1.835 -0.416 1.00 0.00 H new ATOM 236 N ASP A 16 3.559 -2.050 -5.391 1.00 0.00 N ATOM 237 CA ASP A 16 3.846 -1.631 -6.754 1.00 0.00 C ATOM 238 C ASP A 16 3.444 -0.171 -6.940 1.00 0.00 C ATOM 239 O ASP A 16 2.288 0.134 -7.243 1.00 0.00 O ATOM 240 CB ASP A 16 3.176 -2.568 -7.758 1.00 0.00 C ATOM 241 CG ASP A 16 3.693 -2.305 -9.166 1.00 0.00 C ATOM 242 OD1 ASP A 16 4.003 -1.147 -9.514 1.00 0.00 O ATOM 243 OD2 ASP A 16 3.783 -3.261 -9.964 1.00 0.00 O ATOM 0 H ASP A 16 2.581 -2.295 -5.239 1.00 0.00 H new ATOM 0 HA ASP A 16 4.918 -1.697 -6.942 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.370 -3.604 -7.482 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.095 -2.427 -7.730 1.00 0.00 H new ATOM 248 N HIS A 17 4.422 0.710 -6.712 1.00 0.00 N ATOM 249 CA HIS A 17 4.297 2.155 -6.777 1.00 0.00 C ATOM 250 C HIS A 17 3.718 2.596 -8.126 1.00 0.00 C ATOM 251 O HIS A 17 2.603 3.107 -8.202 1.00 0.00 O ATOM 252 CB HIS A 17 5.697 2.734 -6.533 1.00 0.00 C ATOM 253 CG HIS A 17 5.736 4.222 -6.407 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.148 5.115 -7.369 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.292 4.934 -5.335 1.00 0.00 C ATOM 256 CE1 HIS A 17 5.946 6.347 -6.877 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.416 6.284 -5.648 1.00 0.00 N ATOM 0 H HIS A 17 5.366 0.412 -6.466 1.00 0.00 H new ATOM 0 HA HIS A 17 3.603 2.524 -6.021 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.106 2.294 -5.623 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.349 2.434 -7.353 1.00 0.00 H new ATOM 0 HD1 HIS A 17 6.534 4.884 -8.284 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.913 4.525 -4.410 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.179 7.263 -7.400 1.00 0.00 H new ATOM 265 N LYS A 18 4.490 2.389 -9.193 1.00 0.00 N ATOM 266 CA LYS A 18 4.148 2.750 -10.559 1.00 0.00 C ATOM 267 C LYS A 18 2.788 2.161 -10.950 1.00 0.00 C ATOM 268 O LYS A 18 1.928 2.896 -11.428 1.00 0.00 O ATOM 269 CB LYS A 18 5.338 2.476 -11.491 1.00 0.00 C ATOM 270 CG LYS A 18 5.063 1.516 -12.632 1.00 0.00 C ATOM 271 CD LYS A 18 5.344 0.083 -12.173 1.00 0.00 C ATOM 272 CE LYS A 18 4.430 -0.930 -12.867 1.00 0.00 C ATOM 273 NZ LYS A 18 4.527 -2.254 -12.224 1.00 0.00 N ATOM 0 H LYS A 18 5.406 1.947 -9.121 1.00 0.00 H new ATOM 0 HA LYS A 18 3.986 3.823 -10.662 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.676 3.424 -11.910 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.160 2.080 -10.895 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.027 1.608 -12.957 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.689 1.764 -13.489 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.385 -0.167 -12.379 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.208 0.015 -11.094 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.399 -0.579 -12.832 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.703 -1.011 -13.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.435 -2.998 -12.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.449 -2.343 -11.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.766 -2.356 -11.523 1.00 0.00 H new ATOM 287 N ALA A 19 2.555 0.867 -10.713 1.00 0.00 N ATOM 288 CA ALA A 19 1.251 0.277 -10.999 1.00 0.00 C ATOM 289 C ALA A 19 0.131 1.023 -10.292 1.00 0.00 C ATOM 290 O ALA A 19 -0.841 1.424 -10.922 1.00 0.00 O ATOM 291 CB ALA A 19 1.174 -1.161 -10.532 1.00 0.00 C ATOM 0 H ALA A 19 3.243 0.219 -10.330 1.00 0.00 H new ATOM 0 HA ALA A 19 1.133 0.338 -12.081 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.189 -1.566 -10.762 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.937 -1.750 -11.041 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.341 -1.203 -9.456 1.00 0.00 H new ATOM 297 N HIS A 20 0.240 1.181 -8.970 1.00 0.00 N ATOM 298 CA HIS A 20 -0.773 1.905 -8.223 1.00 0.00 C ATOM 299 C HIS A 20 -0.934 3.295 -8.839 1.00 0.00 C ATOM 300 O HIS A 20 -2.044 3.795 -8.986 1.00 0.00 O ATOM 301 CB HIS A 20 -0.404 1.960 -6.735 1.00 0.00 C ATOM 302 CG HIS A 20 -0.764 0.701 -5.978 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.237 -0.552 -6.186 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.727 0.582 -5.012 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.898 -1.406 -5.374 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.820 -0.762 -4.636 1.00 0.00 N ATOM 0 H HIS A 20 1.011 0.820 -8.408 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.732 1.391 -8.284 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.667 2.138 -6.641 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.910 2.809 -6.274 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.514 -0.792 -6.833 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.317 1.391 -4.608 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.710 -2.468 -5.324 1.00 0.00 H new ATOM 314 N ALA A 21 0.174 3.903 -9.255 1.00 0.00 N ATOM 315 CA ALA A 21 0.132 5.235 -9.842 1.00 0.00 C ATOM 316 C ALA A 21 -0.713 5.238 -11.120 1.00 0.00 C ATOM 317 O ALA A 21 -1.684 5.968 -11.223 1.00 0.00 O ATOM 318 CB ALA A 21 1.545 5.777 -10.076 1.00 0.00 C ATOM 0 H ALA A 21 1.107 3.495 -9.196 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.352 5.910 -9.136 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.485 6.773 -10.515 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.076 5.831 -9.126 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.082 5.113 -10.754 1.00 0.00 H new ATOM 324 N GLU A 22 -0.380 4.403 -12.092 1.00 0.00 N ATOM 325 CA GLU A 22 -1.033 4.398 -13.398 1.00 0.00 C ATOM 326 C GLU A 22 -2.475 3.891 -13.287 1.00 0.00 C ATOM 327 O GLU A 22 -3.382 4.445 -13.904 1.00 0.00 O ATOM 328 CB GLU A 22 -0.184 3.638 -14.433 1.00 0.00 C ATOM 329 CG GLU A 22 -0.030 2.140 -14.144 1.00 0.00 C ATOM 330 CD GLU A 22 1.054 1.494 -15.000 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.964 1.656 -16.235 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.943 0.842 -14.409 1.00 0.00 O ATOM 0 H GLU A 22 0.356 3.703 -11.999 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.105 5.422 -13.765 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.635 3.762 -15.417 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.806 4.091 -14.477 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.210 1.998 -13.090 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.980 1.638 -14.325 1.00 0.00 H new ATOM 339 N LYS A 23 -2.692 2.840 -12.491 1.00 0.00 N ATOM 340 CA LYS A 23 -4.007 2.261 -12.268 1.00 0.00 C ATOM 341 C LYS A 23 -4.931 3.245 -11.550 1.00 0.00 C ATOM 342 O LYS A 23 -6.107 3.333 -11.896 1.00 0.00 O ATOM 343 CB LYS A 23 -3.873 0.955 -11.463 1.00 0.00 C ATOM 344 CG LYS A 23 -3.045 -0.113 -12.200 1.00 0.00 C ATOM 345 CD LYS A 23 -3.827 -0.779 -13.335 1.00 0.00 C ATOM 346 CE LYS A 23 -4.370 -2.168 -12.961 1.00 0.00 C ATOM 347 NZ LYS A 23 -5.264 -2.138 -11.784 1.00 0.00 N ATOM 0 H LYS A 23 -1.947 2.367 -11.980 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.454 2.037 -13.237 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.407 1.171 -10.502 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.866 0.558 -11.253 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.143 0.346 -12.605 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.724 -0.874 -11.489 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.659 -0.135 -13.621 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.181 -0.871 -14.208 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.911 -2.582 -13.812 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.534 -2.837 -12.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.613 -3.098 -11.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.739 -1.786 -10.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.070 -1.509 -11.976 1.00 0.00 H new ATOM 361 N LEU A 24 -4.425 3.928 -10.518 1.00 0.00 N ATOM 362 CA LEU A 24 -5.237 4.781 -9.657 1.00 0.00 C ATOM 363 C LEU A 24 -5.151 6.241 -10.105 1.00 0.00 C ATOM 364 O LEU A 24 -6.180 6.853 -10.383 1.00 0.00 O ATOM 365 CB LEU A 24 -4.831 4.625 -8.186 1.00 0.00 C ATOM 366 CG LEU A 24 -4.717 3.160 -7.731 1.00 0.00 C ATOM 367 CD1 LEU A 24 -3.992 3.083 -6.387 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.087 2.496 -7.616 1.00 0.00 C ATOM 0 H LEU A 24 -3.439 3.902 -10.259 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.276 4.464 -9.747 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.874 5.122 -8.027 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.563 5.135 -7.560 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.145 2.623 -8.488 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.916 2.042 -6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.992 3.505 -6.488 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.550 3.647 -5.640 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.964 1.462 -7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.693 3.035 -6.887 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.584 2.516 -8.586 1.00 0.00 H new ATOM 380 N GLY A 25 -3.940 6.803 -10.175 1.00 0.00 N ATOM 381 CA GLY A 25 -3.701 8.160 -10.620 1.00 0.00 C ATOM 382 C GLY A 25 -2.429 8.662 -9.954 1.00 0.00 C ATOM 383 O GLY A 25 -1.349 8.604 -10.540 1.00 0.00 O ATOM 0 H GLY A 25 -3.087 6.308 -9.916 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.600 8.192 -11.705 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.544 8.800 -10.359 1.00 0.00 H new ATOM 387 N CYS A 26 -2.556 9.146 -8.719 1.00 0.00 N ATOM 388 CA CYS A 26 -1.453 9.714 -7.935 1.00 0.00 C ATOM 389 C CYS A 26 -1.998 10.185 -6.590 1.00 0.00 C ATOM 390 O CYS A 26 -1.542 9.779 -5.518 1.00 0.00 O ATOM 391 CB CYS A 26 -0.800 10.879 -8.666 1.00 0.00 C ATOM 392 SG CYS A 26 0.917 11.075 -8.148 1.00 0.00 S ATOM 0 H CYS A 26 -3.447 9.156 -8.222 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.693 8.947 -7.787 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.843 10.710 -9.742 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.353 11.797 -8.465 1.00 0.00 H new ATOM 0 HG CYS A 26 1.452 12.073 -8.787 1.00 0.00 H new ATOM 397 N ASP A 27 -3.054 10.983 -6.726 1.00 0.00 N ATOM 398 CA ASP A 27 -4.030 11.408 -5.736 1.00 0.00 C ATOM 399 C ASP A 27 -4.258 10.337 -4.677 1.00 0.00 C ATOM 400 O ASP A 27 -4.277 10.623 -3.483 1.00 0.00 O ATOM 401 CB ASP A 27 -5.346 11.693 -6.482 1.00 0.00 C ATOM 402 CG ASP A 27 -5.885 10.506 -7.295 1.00 0.00 C ATOM 403 OD1 ASP A 27 -5.051 9.670 -7.734 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.119 10.451 -7.458 1.00 0.00 O ATOM 0 H ASP A 27 -3.267 11.391 -7.636 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.665 12.296 -5.220 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.102 11.994 -5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.193 12.538 -7.153 1.00 0.00 H new ATOM 409 N ALA A 28 -4.407 9.101 -5.153 1.00 0.00 N ATOM 410 CA ALA A 28 -4.534 7.870 -4.401 1.00 0.00 C ATOM 411 C ALA A 28 -3.706 7.876 -3.115 1.00 0.00 C ATOM 412 O ALA A 28 -4.181 7.408 -2.082 1.00 0.00 O ATOM 413 CB ALA A 28 -4.090 6.725 -5.311 1.00 0.00 C ATOM 0 H ALA A 28 -4.444 8.930 -6.158 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.572 7.752 -4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.173 5.780 -4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.725 6.697 -6.196 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.054 6.881 -5.613 1.00 0.00 H new ATOM 419 N CYS A 29 -2.467 8.364 -3.207 1.00 0.00 N ATOM 420 CA CYS A 29 -1.519 8.371 -2.100 1.00 0.00 C ATOM 421 C CYS A 29 -0.880 9.747 -1.887 1.00 0.00 C ATOM 422 O CYS A 29 -0.605 10.115 -0.746 1.00 0.00 O ATOM 423 CB CYS A 29 -0.461 7.333 -2.346 1.00 0.00 C ATOM 424 SG CYS A 29 -1.203 5.710 -2.714 1.00 0.00 S ATOM 0 H CYS A 29 -2.093 8.770 -4.065 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.067 8.135 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.171 7.644 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.183 7.251 -1.470 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.261 4.839 -2.923 1.00 0.00 H new ATOM 429 N HIS A 30 -0.602 10.497 -2.960 1.00 0.00 N ATOM 430 CA HIS A 30 0.055 11.794 -2.883 1.00 0.00 C ATOM 431 C HIS A 30 -0.897 12.847 -3.429 1.00 0.00 C ATOM 432 O HIS A 30 -1.078 12.958 -4.638 1.00 0.00 O ATOM 433 CB HIS A 30 1.346 11.799 -3.691 1.00 0.00 C ATOM 434 CG HIS A 30 2.328 10.739 -3.279 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.318 10.827 -2.325 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.612 9.664 -4.053 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.208 9.838 -2.580 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.811 9.114 -3.635 1.00 0.00 N ATOM 0 H HIS A 30 -0.832 10.212 -3.912 1.00 0.00 H new ATOM 0 HA HIS A 30 0.308 12.009 -1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.103 11.665 -4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.820 12.776 -3.594 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.002 9.296 -4.865 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.110 9.659 -2.013 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.296 8.317 -4.048 1.00 0.00 H new ATOM 446 N GLU A 31 -1.478 13.631 -2.526 1.00 0.00 N ATOM 447 CA GLU A 31 -2.424 14.679 -2.896 1.00 0.00 C ATOM 448 C GLU A 31 -1.676 15.806 -3.593 1.00 0.00 C ATOM 449 O GLU A 31 -1.995 16.222 -4.703 1.00 0.00 O ATOM 450 CB GLU A 31 -3.134 15.215 -1.646 1.00 0.00 C ATOM 451 CG GLU A 31 -3.661 14.057 -0.803 1.00 0.00 C ATOM 452 CD GLU A 31 -4.722 14.523 0.187 1.00 0.00 C ATOM 453 OE1 GLU A 31 -4.541 15.640 0.719 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.690 13.762 0.393 1.00 0.00 O ATOM 0 H GLU A 31 -1.308 13.559 -1.523 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.174 14.267 -3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.443 15.819 -1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.958 15.867 -1.938 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.082 13.293 -1.456 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.835 13.594 -0.262 1.00 0.00 H new ATOM 461 N GLY A 32 -0.671 16.291 -2.871 1.00 0.00 N ATOM 462 CA GLY A 32 0.256 17.319 -3.305 1.00 0.00 C ATOM 463 C GLY A 32 1.668 16.749 -3.386 1.00 0.00 C ATOM 464 O GLY A 32 1.863 15.605 -3.797 1.00 0.00 O ATOM 0 H GLY A 32 -0.476 15.961 -1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.046 17.704 -4.279 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.233 18.158 -2.609 1.00 0.00 H new ATOM 468 N THR A 33 2.650 17.557 -2.980 1.00 0.00 N ATOM 469 CA THR A 33 4.070 17.244 -2.982 1.00 0.00 C ATOM 470 C THR A 33 4.317 15.826 -2.451 1.00 0.00 C ATOM 471 O THR A 33 3.998 15.565 -1.292 1.00 0.00 O ATOM 472 CB THR A 33 4.766 18.294 -2.105 1.00 0.00 C ATOM 473 OG1 THR A 33 4.170 19.556 -2.352 1.00 0.00 O ATOM 474 CG2 THR A 33 6.265 18.369 -2.404 1.00 0.00 C ATOM 0 H THR A 33 2.460 18.494 -2.624 1.00 0.00 H new ATOM 0 HA THR A 33 4.470 17.272 -3.996 1.00 0.00 H new ATOM 0 HB THR A 33 4.649 18.010 -1.059 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.604 20.237 -1.797 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.726 19.122 -1.765 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.724 17.399 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.414 18.639 -3.449 1.00 0.00 H new ATOM 482 N PRO A 34 4.847 14.896 -3.263 1.00 0.00 N ATOM 483 CA PRO A 34 4.845 13.494 -2.900 1.00 0.00 C ATOM 484 C PRO A 34 5.767 13.203 -1.718 1.00 0.00 C ATOM 485 O PRO A 34 5.333 12.554 -0.769 1.00 0.00 O ATOM 486 CB PRO A 34 5.202 12.705 -4.158 1.00 0.00 C ATOM 487 CG PRO A 34 5.908 13.731 -5.032 1.00 0.00 C ATOM 488 CD PRO A 34 5.263 15.062 -4.643 1.00 0.00 C ATOM 0 HA PRO A 34 3.860 13.188 -2.547 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.849 11.858 -3.930 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.314 12.305 -4.647 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.982 13.740 -4.847 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.769 13.515 -6.091 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.969 15.886 -4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.413 15.290 -5.286 1.00 0.00 H new ATOM 496 N ALA A 35 7.021 13.674 -1.809 1.00 0.00 N ATOM 497 CA ALA A 35 8.035 13.755 -0.751 1.00 0.00 C ATOM 498 C ALA A 35 8.207 12.494 0.111 1.00 0.00 C ATOM 499 O ALA A 35 8.689 12.591 1.236 1.00 0.00 O ATOM 500 CB ALA A 35 7.763 14.993 0.110 1.00 0.00 C ATOM 0 H ALA A 35 7.378 14.035 -2.694 1.00 0.00 H new ATOM 0 HA ALA A 35 8.995 13.841 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.513 15.060 0.898 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.810 15.887 -0.512 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.772 14.915 0.557 1.00 0.00 H new ATOM 506 N LYS A 36 7.866 11.332 -0.452 1.00 0.00 N ATOM 507 CA LYS A 36 7.741 10.023 0.159 1.00 0.00 C ATOM 508 C LYS A 36 6.866 9.967 1.415 1.00 0.00 C ATOM 509 O LYS A 36 6.751 10.920 2.179 1.00 0.00 O ATOM 510 CB LYS A 36 9.084 9.314 0.312 1.00 0.00 C ATOM 511 CG LYS A 36 10.093 9.976 1.254 1.00 0.00 C ATOM 512 CD LYS A 36 11.110 8.917 1.692 1.00 0.00 C ATOM 513 CE LYS A 36 10.484 8.026 2.781 1.00 0.00 C ATOM 514 NZ LYS A 36 11.067 6.670 2.821 1.00 0.00 N ATOM 0 H LYS A 36 7.651 11.290 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 36 7.169 9.441 -0.564 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.898 8.300 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.541 9.228 -0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.597 10.801 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.584 10.395 2.122 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.410 8.310 0.838 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.011 9.398 2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.617 8.502 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.411 7.949 2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.607 6.117 3.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.918 6.201 1.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.087 6.736 3.014 1.00 0.00 H new ATOM 528 N ILE A 37 6.209 8.821 1.603 1.00 0.00 N ATOM 529 CA ILE A 37 5.119 8.707 2.573 1.00 0.00 C ATOM 530 C ILE A 37 5.567 7.976 3.833 1.00 0.00 C ATOM 531 O ILE A 37 5.190 8.343 4.942 1.00 0.00 O ATOM 532 CB ILE A 37 3.900 8.017 1.941 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.722 8.458 0.483 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.648 8.324 2.776 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.413 7.975 -0.144 1.00 0.00 C ATOM 0 H ILE A 37 6.413 7.959 1.097 1.00 0.00 H new ATOM 0 HA ILE A 37 4.828 9.716 2.866 1.00 0.00 H new ATOM 0 HB ILE A 37 4.059 6.939 1.936 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.760 9.546 0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.558 8.083 -0.107 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.783 7.835 2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.788 7.954 3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.483 9.401 2.802 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.353 8.323 -1.175 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.381 6.886 -0.126 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.570 8.372 0.422 1.00 0.00 H new ATOM 547 N ALA A 38 6.342 6.912 3.624 1.00 0.00 N ATOM 548 CA ALA A 38 6.696 5.923 4.634 1.00 0.00 C ATOM 549 C ALA A 38 5.424 5.237 5.140 1.00 0.00 C ATOM 550 O ALA A 38 4.927 5.500 6.240 1.00 0.00 O ATOM 551 CB ALA A 38 7.553 6.547 5.740 1.00 0.00 C ATOM 0 H ALA A 38 6.754 6.711 2.713 1.00 0.00 H new ATOM 0 HA ALA A 38 7.322 5.146 4.196 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.802 5.786 6.480 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.470 6.947 5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.997 7.352 6.221 1.00 0.00 H new ATOM 557 N ILE A 39 4.859 4.375 4.287 1.00 0.00 N ATOM 558 CA ILE A 39 3.727 3.558 4.676 1.00 0.00 C ATOM 559 C ILE A 39 4.265 2.345 5.414 1.00 0.00 C ATOM 560 O ILE A 39 4.497 1.281 4.845 1.00 0.00 O ATOM 561 CB ILE A 39 2.816 3.231 3.498 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.170 4.513 2.960 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.729 2.246 3.936 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.333 5.305 3.971 1.00 0.00 C ATOM 0 H ILE A 39 5.173 4.232 3.327 1.00 0.00 H new ATOM 0 HA ILE A 39 3.071 4.106 5.353 1.00 0.00 H new ATOM 0 HB ILE A 39 3.412 2.776 2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.957 5.163 2.578 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.534 4.251 2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.082 2.017 3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.194 1.328 4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.136 2.690 4.735 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.922 6.192 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.518 4.681 4.337 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.963 5.607 4.808 1.00 0.00 H new ATOM 576 N ASP A 40 4.443 2.569 6.705 1.00 0.00 N ATOM 577 CA ASP A 40 5.009 1.635 7.658 1.00 0.00 C ATOM 578 C ASP A 40 3.834 0.931 8.316 1.00 0.00 C ATOM 579 O ASP A 40 2.703 1.399 8.186 1.00 0.00 O ATOM 580 CB ASP A 40 5.792 2.392 8.741 1.00 0.00 C ATOM 581 CG ASP A 40 6.815 3.399 8.233 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.286 3.281 7.086 1.00 0.00 O ATOM 583 OD2 ASP A 40 7.076 4.320 9.040 1.00 0.00 O ATOM 0 H ASP A 40 4.182 3.455 7.137 1.00 0.00 H new ATOM 0 HA ASP A 40 5.685 0.939 7.161 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.080 2.915 9.379 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.307 1.664 9.368 1.00 0.00 H new ATOM 588 N LYS A 41 4.083 -0.125 9.095 1.00 0.00 N ATOM 589 CA LYS A 41 3.059 -0.822 9.861 1.00 0.00 C ATOM 590 C LYS A 41 2.043 0.148 10.482 1.00 0.00 C ATOM 591 O LYS A 41 0.836 0.007 10.286 1.00 0.00 O ATOM 592 CB LYS A 41 3.726 -1.732 10.904 1.00 0.00 C ATOM 593 CG LYS A 41 4.856 -1.111 11.744 1.00 0.00 C ATOM 594 CD LYS A 41 4.507 -1.149 13.237 1.00 0.00 C ATOM 595 CE LYS A 41 5.696 -0.648 14.068 1.00 0.00 C ATOM 596 NZ LYS A 41 5.445 -0.761 15.519 1.00 0.00 N ATOM 0 H LYS A 41 5.016 -0.521 9.210 1.00 0.00 H new ATOM 0 HA LYS A 41 2.481 -1.451 9.184 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.954 -2.091 11.585 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.126 -2.604 10.388 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.785 -1.653 11.569 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.024 -0.080 11.431 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.631 -0.529 13.430 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.249 -2.166 13.533 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.586 -1.221 13.809 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.902 0.392 13.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.273 -0.412 16.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.611 -0.194 15.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.274 -1.757 15.765 1.00 0.00 H new ATOM 610 N LYS A 42 2.553 1.162 11.191 1.00 0.00 N ATOM 611 CA LYS A 42 1.750 2.176 11.862 1.00 0.00 C ATOM 612 C LYS A 42 0.698 2.831 10.956 1.00 0.00 C ATOM 613 O LYS A 42 -0.397 3.130 11.424 1.00 0.00 O ATOM 614 CB LYS A 42 2.636 3.225 12.558 1.00 0.00 C ATOM 615 CG LYS A 42 3.761 3.839 11.705 1.00 0.00 C ATOM 616 CD LYS A 42 4.279 5.108 12.405 1.00 0.00 C ATOM 617 CE LYS A 42 5.710 5.526 12.022 1.00 0.00 C ATOM 618 NZ LYS A 42 5.875 5.870 10.593 1.00 0.00 N ATOM 0 H LYS A 42 3.556 1.298 11.313 1.00 0.00 H new ATOM 0 HA LYS A 42 1.184 1.648 12.629 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.996 4.033 12.913 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.086 2.764 13.438 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.571 3.122 11.577 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.390 4.082 10.709 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.603 5.932 12.177 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.239 4.952 13.483 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.001 6.384 12.628 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.393 4.714 12.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.263 5.052 10.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.951 6.125 10.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.527 6.676 10.503 1.00 0.00 H new ATOM 632 N SER A 43 1.022 3.089 9.689 1.00 0.00 N ATOM 633 CA SER A 43 0.120 3.731 8.747 1.00 0.00 C ATOM 634 C SER A 43 -0.628 2.669 7.946 1.00 0.00 C ATOM 635 O SER A 43 -1.859 2.624 7.958 1.00 0.00 O ATOM 636 CB SER A 43 0.930 4.673 7.851 1.00 0.00 C ATOM 637 OG SER A 43 2.298 4.294 7.754 1.00 0.00 O ATOM 0 H SER A 43 1.930 2.853 9.288 1.00 0.00 H new ATOM 0 HA SER A 43 -0.629 4.325 9.272 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.490 4.688 6.854 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.865 5.688 8.244 1.00 0.00 H new ATOM 0 HG SER A 43 2.830 5.061 7.455 1.00 0.00 H new ATOM 643 N ALA A 44 0.144 1.811 7.277 1.00 0.00 N ATOM 644 CA ALA A 44 -0.268 0.658 6.491 1.00 0.00 C ATOM 645 C ALA A 44 -1.509 -0.036 7.037 1.00 0.00 C ATOM 646 O ALA A 44 -2.471 -0.268 6.301 1.00 0.00 O ATOM 647 CB ALA A 44 0.882 -0.345 6.488 1.00 0.00 C ATOM 0 H ALA A 44 1.158 1.918 7.274 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.515 1.015 5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.599 -1.221 5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.765 0.116 6.046 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.104 -0.647 7.512 1.00 0.00 H new ATOM 653 N HIS A 45 -1.438 -0.407 8.318 1.00 0.00 N ATOM 654 CA HIS A 45 -2.461 -1.220 8.965 1.00 0.00 C ATOM 655 C HIS A 45 -3.582 -0.364 9.559 1.00 0.00 C ATOM 656 O HIS A 45 -4.607 -0.916 9.953 1.00 0.00 O ATOM 657 CB HIS A 45 -1.830 -2.121 10.038 1.00 0.00 C ATOM 658 CG HIS A 45 -1.569 -3.538 9.595 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.987 -4.652 10.281 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.748 -3.962 8.579 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.438 -5.719 9.685 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.670 -5.362 8.643 1.00 0.00 N ATOM 0 H HIS A 45 -0.666 -0.150 8.934 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.913 -1.851 8.200 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.888 -1.676 10.359 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.486 -2.142 10.908 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.250 -3.330 7.858 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.594 -6.739 10.003 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.141 -5.979 8.027 1.00 0.00 H new ATOM 670 N LYS A 46 -3.384 0.955 9.650 1.00 0.00 N ATOM 671 CA LYS A 46 -4.337 1.878 10.237 1.00 0.00 C ATOM 672 C LYS A 46 -5.211 2.428 9.113 1.00 0.00 C ATOM 673 O LYS A 46 -6.398 2.123 9.051 1.00 0.00 O ATOM 674 CB LYS A 46 -3.563 2.962 11.011 1.00 0.00 C ATOM 675 CG LYS A 46 -4.420 3.944 11.825 1.00 0.00 C ATOM 676 CD LYS A 46 -5.229 4.906 10.948 1.00 0.00 C ATOM 677 CE LYS A 46 -5.897 6.037 11.738 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.760 6.845 10.851 1.00 0.00 N ATOM 0 H LYS A 46 -2.538 1.411 9.309 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.998 1.396 10.957 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.866 2.470 11.689 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.966 3.533 10.300 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.103 3.380 12.461 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.773 4.521 12.485 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.571 5.339 10.195 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.996 4.343 10.416 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.490 5.620 12.552 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.136 6.671 12.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.271 7.554 11.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.173 7.326 10.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.444 6.225 10.373 1.00 0.00 H new ATOM 692 N ASP A 47 -4.622 3.264 8.254 1.00 0.00 N ATOM 693 CA ASP A 47 -5.286 3.865 7.106 1.00 0.00 C ATOM 694 C ASP A 47 -4.234 4.155 6.044 1.00 0.00 C ATOM 695 O ASP A 47 -3.724 5.269 5.950 1.00 0.00 O ATOM 696 CB ASP A 47 -6.067 5.150 7.451 1.00 0.00 C ATOM 697 CG ASP A 47 -7.508 4.914 7.890 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.281 4.364 7.075 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.821 5.367 9.016 1.00 0.00 O ATOM 0 H ASP A 47 -3.646 3.545 8.344 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.029 3.156 6.741 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.540 5.678 8.246 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.068 5.805 6.579 1.00 0.00 H new ATOM 704 N ALA A 48 -3.935 3.148 5.226 1.00 0.00 N ATOM 705 CA ALA A 48 -3.270 3.345 3.951 1.00 0.00 C ATOM 706 C ALA A 48 -3.542 2.128 3.075 1.00 0.00 C ATOM 707 O ALA A 48 -4.448 2.148 2.243 1.00 0.00 O ATOM 708 CB ALA A 48 -1.776 3.621 4.146 1.00 0.00 C ATOM 0 H ALA A 48 -4.150 2.173 5.434 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.666 4.227 3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.303 3.765 3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.648 4.520 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.313 2.775 4.654 1.00 0.00 H new ATOM 714 N CYS A 49 -2.797 1.045 3.286 1.00 0.00 N ATOM 715 CA CYS A 49 -3.004 -0.165 2.514 1.00 0.00 C ATOM 716 C CYS A 49 -4.292 -0.831 3.023 1.00 0.00 C ATOM 717 O CYS A 49 -5.253 -1.010 2.269 1.00 0.00 O ATOM 718 CB CYS A 49 -1.799 -1.072 2.582 1.00 0.00 C ATOM 719 SG CYS A 49 -0.170 -0.242 2.620 1.00 0.00 S ATOM 0 H CYS A 49 -2.052 0.986 3.980 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.124 0.068 1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.888 -1.695 3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.824 -1.741 1.722 1.00 0.00 H new ATOM 0 HG CYS A 49 0.771 -1.136 2.680 1.00 0.00 H new ATOM 724 N LYS A 50 -4.372 -1.147 4.321 1.00 0.00 N ATOM 725 CA LYS A 50 -5.614 -1.626 4.919 1.00 0.00 C ATOM 726 C LYS A 50 -6.591 -0.476 5.170 1.00 0.00 C ATOM 727 O LYS A 50 -6.988 -0.227 6.304 1.00 0.00 O ATOM 728 CB LYS A 50 -5.355 -2.414 6.209 1.00 0.00 C ATOM 729 CG LYS A 50 -4.626 -3.737 5.947 1.00 0.00 C ATOM 730 CD LYS A 50 -5.222 -4.867 6.796 1.00 0.00 C ATOM 731 CE LYS A 50 -5.024 -4.599 8.294 1.00 0.00 C ATOM 732 NZ LYS A 50 -5.841 -5.501 9.131 1.00 0.00 N ATOM 0 H LYS A 50 -3.590 -1.078 4.973 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.073 -2.307 4.203 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.763 -1.805 6.892 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.304 -2.617 6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.698 -3.994 4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.566 -3.625 6.176 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.286 -4.966 6.579 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.752 -5.813 6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.971 -4.723 8.548 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -5.285 -3.564 8.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.677 -5.286 10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -6.848 -5.365 8.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.574 -6.488 8.940 1.00 0.00 H new ATOM 746 N THR A 51 -7.031 0.173 4.096 1.00 0.00 N ATOM 747 CA THR A 51 -8.256 0.967 4.102 1.00 0.00 C ATOM 748 C THR A 51 -8.796 1.071 2.680 1.00 0.00 C ATOM 749 O THR A 51 -9.992 0.912 2.462 1.00 0.00 O ATOM 750 CB THR A 51 -8.070 2.319 4.809 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.310 2.919 5.101 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.219 3.320 4.026 1.00 0.00 C ATOM 0 H THR A 51 -6.549 0.163 3.197 1.00 0.00 H new ATOM 0 HA THR A 51 -9.015 0.461 4.699 1.00 0.00 H new ATOM 0 HB THR A 51 -7.535 2.078 5.728 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.203 3.543 5.849 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.136 4.248 4.592 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.225 2.904 3.863 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.689 3.523 3.064 1.00 0.00 H new ATOM 760 N CYS A 52 -7.914 1.259 1.693 1.00 0.00 N ATOM 761 CA CYS A 52 -8.317 1.238 0.296 1.00 0.00 C ATOM 762 C CYS A 52 -9.034 -0.059 -0.076 1.00 0.00 C ATOM 763 O CYS A 52 -10.155 -0.019 -0.581 1.00 0.00 O ATOM 764 CB CYS A 52 -7.122 1.439 -0.594 1.00 0.00 C ATOM 765 SG CYS A 52 -6.985 3.183 -1.069 1.00 0.00 S ATOM 0 H CYS A 52 -6.919 1.427 1.842 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.021 2.057 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.216 1.123 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.214 0.818 -1.485 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.948 3.344 -1.836 1.00 0.00 H new ATOM 770 N HIS A 53 -8.387 -1.211 0.123 1.00 0.00 N ATOM 771 CA HIS A 53 -8.776 -2.433 -0.582 1.00 0.00 C ATOM 772 C HIS A 53 -10.012 -3.126 0.023 1.00 0.00 C ATOM 773 O HIS A 53 -10.047 -4.355 0.097 1.00 0.00 O ATOM 774 CB HIS A 53 -7.605 -3.430 -0.688 1.00 0.00 C ATOM 775 CG HIS A 53 -6.250 -2.844 -0.974 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.397 -2.356 -0.018 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.622 -2.723 -2.188 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.293 -1.942 -0.650 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.376 -2.131 -1.969 1.00 0.00 N ATOM 0 H HIS A 53 -7.599 -1.322 0.761 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.054 -2.108 -1.585 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.545 -3.987 0.247 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.839 -4.149 -1.473 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.571 -2.316 0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.020 -3.031 -3.143 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.438 -1.507 -0.153 1.00 0.00 H new ATOM 787 N LYS A 54 -11.013 -2.368 0.481 1.00 0.00 N ATOM 788 CA LYS A 54 -12.201 -2.903 1.133 1.00 0.00 C ATOM 789 C LYS A 54 -13.018 -3.780 0.184 1.00 0.00 C ATOM 790 O LYS A 54 -13.343 -4.917 0.517 1.00 0.00 O ATOM 791 CB LYS A 54 -13.048 -1.750 1.682 1.00 0.00 C ATOM 792 CG LYS A 54 -12.385 -1.187 2.943 1.00 0.00 C ATOM 793 CD LYS A 54 -12.742 0.283 3.165 1.00 0.00 C ATOM 794 CE LYS A 54 -14.224 0.515 3.480 1.00 0.00 C ATOM 795 NZ LYS A 54 -14.496 1.946 3.730 1.00 0.00 N ATOM 0 H LYS A 54 -11.016 -1.351 0.406 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.885 -3.539 1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -13.148 -0.967 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -14.054 -2.101 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.696 -1.771 3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.303 -1.290 2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -12.140 0.674 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -12.476 0.851 2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -14.835 0.165 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -14.510 -0.071 4.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.506 2.076 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.929 2.271 4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.245 2.500 2.886 1.00 0.00 H new ATOM 809 N SER A 55 -13.394 -3.230 -0.973 1.00 0.00 N ATOM 810 CA SER A 55 -14.296 -3.877 -1.916 1.00 0.00 C ATOM 811 C SER A 55 -13.717 -3.738 -3.322 1.00 0.00 C ATOM 812 O SER A 55 -14.170 -2.922 -4.119 1.00 0.00 O ATOM 813 CB SER A 55 -15.705 -3.278 -1.776 1.00 0.00 C ATOM 814 OG SER A 55 -16.673 -4.113 -2.382 1.00 0.00 O ATOM 0 H SER A 55 -13.074 -2.312 -1.281 1.00 0.00 H new ATOM 0 HA SER A 55 -14.390 -4.942 -1.706 1.00 0.00 H new ATOM 0 HB2 SER A 55 -15.944 -3.144 -0.721 1.00 0.00 H new ATOM 0 HB3 SER A 55 -15.732 -2.290 -2.237 1.00 0.00 H new ATOM 0 HG SER A 55 -17.561 -3.712 -2.279 1.00 0.00 H new ATOM 820 N ASN A 56 -12.679 -4.527 -3.603 1.00 0.00 N ATOM 821 CA ASN A 56 -12.056 -4.614 -4.920 1.00 0.00 C ATOM 822 C ASN A 56 -11.232 -5.900 -5.033 1.00 0.00 C ATOM 823 O ASN A 56 -11.560 -6.769 -5.833 1.00 0.00 O ATOM 824 CB ASN A 56 -11.259 -3.343 -5.281 1.00 0.00 C ATOM 825 CG ASN A 56 -10.244 -2.872 -4.236 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.014 -3.523 -3.221 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.630 -1.716 -4.463 1.00 0.00 N ATOM 0 H ASN A 56 -12.242 -5.133 -2.909 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.846 -4.669 -5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.731 -3.522 -6.218 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -11.966 -2.534 -5.464 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.955 -1.356 -3.788 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.834 -1.189 -5.312 1.00 0.00 H new ATOM 834 N ASN A 57 -10.190 -6.038 -4.213 1.00 0.00 N ATOM 835 CA ASN A 57 -9.287 -7.179 -4.231 1.00 0.00 C ATOM 836 C ASN A 57 -9.929 -8.380 -3.535 1.00 0.00 C ATOM 837 O ASN A 57 -9.880 -9.498 -4.037 1.00 0.00 O ATOM 838 CB ASN A 57 -7.978 -6.784 -3.543 1.00 0.00 C ATOM 839 CG ASN A 57 -7.001 -7.951 -3.511 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.792 -8.541 -2.454 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.407 -8.268 -4.653 1.00 0.00 N ATOM 0 H ASN A 57 -9.949 -5.344 -3.505 1.00 0.00 H new ATOM 0 HA ASN A 57 -9.079 -7.468 -5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -7.527 -5.943 -4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.184 -6.451 -2.526 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.738 -9.037 -4.683 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.619 -7.743 -5.501 1.00 0.00 H new ATOM 848 N GLY A 58 -10.550 -8.137 -2.375 1.00 0.00 N ATOM 849 CA GLY A 58 -11.234 -9.168 -1.604 1.00 0.00 C ATOM 850 C GLY A 58 -10.279 -9.875 -0.637 1.00 0.00 C ATOM 851 O GLY A 58 -10.007 -11.061 -0.809 1.00 0.00 O ATOM 0 H GLY A 58 -10.589 -7.212 -1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -12.055 -8.720 -1.044 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.673 -9.899 -2.282 1.00 0.00 H new ATOM 855 N PRO A 59 -9.782 -9.180 0.400 1.00 0.00 N ATOM 856 CA PRO A 59 -8.937 -9.788 1.419 1.00 0.00 C ATOM 857 C PRO A 59 -9.717 -10.856 2.190 1.00 0.00 C ATOM 858 O PRO A 59 -10.875 -10.651 2.548 1.00 0.00 O ATOM 859 CB PRO A 59 -8.502 -8.631 2.325 1.00 0.00 C ATOM 860 CG PRO A 59 -9.643 -7.622 2.183 1.00 0.00 C ATOM 861 CD PRO A 59 -10.063 -7.790 0.723 1.00 0.00 C ATOM 0 HA PRO A 59 -8.072 -10.298 0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.378 -8.955 3.358 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.549 -8.208 2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.463 -7.840 2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.312 -6.605 2.394 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.120 -7.561 0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.506 -7.115 0.073 1.00 0.00 H new ATOM 869 N THR A 60 -9.073 -11.998 2.435 1.00 0.00 N ATOM 870 CA THR A 60 -9.676 -13.186 3.010 1.00 0.00 C ATOM 871 C THR A 60 -9.186 -13.357 4.448 1.00 0.00 C ATOM 872 O THR A 60 -9.955 -13.271 5.401 1.00 0.00 O ATOM 873 CB THR A 60 -9.243 -14.371 2.134 1.00 0.00 C ATOM 874 OG1 THR A 60 -7.843 -14.276 1.912 1.00 0.00 O ATOM 875 CG2 THR A 60 -9.962 -14.339 0.782 1.00 0.00 C ATOM 0 H THR A 60 -8.081 -12.118 2.228 1.00 0.00 H new ATOM 0 HA THR A 60 -10.763 -13.117 3.038 1.00 0.00 H new ATOM 0 HB THR A 60 -9.497 -15.302 2.642 1.00 0.00 H new ATOM 0 HG1 THR A 60 -7.548 -15.027 1.355 1.00 0.00 H new ATOM 0 HG21 THR A 60 -9.640 -15.187 0.178 1.00 0.00 H new ATOM 0 HG22 THR A 60 -11.039 -14.395 0.941 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.720 -13.412 0.263 1.00 0.00 H new ATOM 883 N LYS A 61 -7.884 -13.618 4.583 1.00 0.00 N ATOM 884 CA LYS A 61 -7.213 -13.887 5.845 1.00 0.00 C ATOM 885 C LYS A 61 -5.716 -13.610 5.680 1.00 0.00 C ATOM 886 O LYS A 61 -4.941 -14.488 5.304 1.00 0.00 O ATOM 887 CB LYS A 61 -7.530 -15.307 6.346 1.00 0.00 C ATOM 888 CG LYS A 61 -7.215 -16.425 5.337 1.00 0.00 C ATOM 889 CD LYS A 61 -6.154 -17.375 5.904 1.00 0.00 C ATOM 890 CE LYS A 61 -5.784 -18.444 4.869 1.00 0.00 C ATOM 891 NZ LYS A 61 -4.692 -19.318 5.345 1.00 0.00 N ATOM 0 H LYS A 61 -7.250 -13.648 3.784 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.584 -13.220 6.623 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.966 -15.490 7.260 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.587 -15.359 6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.124 -16.981 5.106 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.861 -15.990 4.402 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.265 -16.811 6.186 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.530 -17.851 6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.662 -19.050 4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.483 -17.961 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.472 -20.027 4.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.846 -18.744 5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.988 -19.799 6.218 1.00 0.00 H new ATOM 905 N CYS A 62 -5.334 -12.359 5.935 1.00 0.00 N ATOM 906 CA CYS A 62 -4.008 -11.820 5.684 1.00 0.00 C ATOM 907 C CYS A 62 -3.627 -12.033 4.214 1.00 0.00 C ATOM 908 O CYS A 62 -4.448 -11.794 3.330 1.00 0.00 O ATOM 909 CB CYS A 62 -2.988 -12.339 6.683 1.00 0.00 C ATOM 910 SG CYS A 62 -3.520 -12.188 8.411 1.00 0.00 S ATOM 0 H CYS A 62 -5.969 -11.670 6.338 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.017 -10.742 5.846 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.780 -13.387 6.466 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -2.053 -11.795 6.551 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.593 -12.656 9.193 1.00 0.00 H new ATOM 915 N GLY A 63 -2.391 -12.450 3.937 1.00 0.00 N ATOM 916 CA GLY A 63 -1.980 -12.953 2.632 1.00 0.00 C ATOM 917 C GLY A 63 -1.642 -11.838 1.645 1.00 0.00 C ATOM 918 O GLY A 63 -0.563 -11.844 1.064 1.00 0.00 O ATOM 0 H GLY A 63 -1.638 -12.446 4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -1.110 -13.599 2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.778 -13.569 2.218 1.00 0.00 H new ATOM 922 N GLY A 64 -2.571 -10.898 1.456 1.00 0.00 N ATOM 923 CA GLY A 64 -2.534 -9.863 0.427 1.00 0.00 C ATOM 924 C GLY A 64 -1.139 -9.299 0.137 1.00 0.00 C ATOM 925 O GLY A 64 -0.685 -9.302 -1.004 1.00 0.00 O ATOM 0 H GLY A 64 -3.404 -10.837 2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.945 -10.272 -0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.186 -9.044 0.731 1.00 0.00 H new ATOM 929 N CYS A 65 -0.488 -8.769 1.172 1.00 0.00 N ATOM 930 CA CYS A 65 0.689 -7.913 1.039 1.00 0.00 C ATOM 931 C CYS A 65 1.949 -8.649 1.499 1.00 0.00 C ATOM 932 O CYS A 65 2.995 -8.567 0.858 1.00 0.00 O ATOM 933 CB CYS A 65 0.429 -6.651 1.823 1.00 0.00 C ATOM 934 SG CYS A 65 -1.179 -5.980 1.266 1.00 0.00 S ATOM 0 H CYS A 65 -0.768 -8.925 2.140 1.00 0.00 H new ATOM 0 HA CYS A 65 0.865 -7.650 -0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.407 -6.861 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.225 -5.926 1.657 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.444 -4.889 1.921 1.00 0.00 H new ATOM 939 N HIS A 66 1.847 -9.381 2.613 1.00 0.00 N ATOM 940 CA HIS A 66 2.919 -10.229 3.108 1.00 0.00 C ATOM 941 C HIS A 66 2.968 -11.502 2.273 1.00 0.00 C ATOM 942 O HIS A 66 2.111 -12.369 2.444 1.00 0.00 O ATOM 943 CB HIS A 66 2.677 -10.590 4.577 1.00 0.00 C ATOM 944 CG HIS A 66 2.592 -9.379 5.452 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.599 -8.466 5.653 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.462 -8.903 6.054 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.073 -7.470 6.388 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.771 -7.689 6.647 1.00 0.00 N ATOM 0 H HIS A 66 1.010 -9.397 3.195 1.00 0.00 H new ATOM 0 HA HIS A 66 3.865 -9.694 3.031 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.753 -11.162 4.661 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.483 -11.234 4.928 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.558 -8.531 5.312 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.497 -9.388 6.066 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.625 -6.606 6.727 1.00 0.00 H new ATOM 956 N ILE A 67 3.972 -11.632 1.405 1.00 0.00 N ATOM 957 CA ILE A 67 4.168 -12.824 0.588 1.00 0.00 C ATOM 958 C ILE A 67 4.657 -13.978 1.477 1.00 0.00 C ATOM 959 O ILE A 67 5.817 -14.381 1.410 1.00 0.00 O ATOM 960 CB ILE A 67 5.109 -12.500 -0.591 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.654 -11.251 -1.372 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.243 -13.693 -1.551 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.217 -11.326 -1.907 1.00 0.00 C ATOM 0 H ILE A 67 4.674 -10.908 1.250 1.00 0.00 H new ATOM 0 HA ILE A 67 3.228 -13.151 0.144 1.00 0.00 H new ATOM 0 HB ILE A 67 6.085 -12.290 -0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 67 4.742 -10.380 -0.723 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.333 -11.094 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 67 5.913 -13.428 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.648 -14.550 -1.012 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.263 -13.948 -1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 67 2.980 -10.407 -2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.125 -12.175 -2.584 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.525 -11.449 -1.074 1.00 0.00 H new ATOM 975 N LYS A 68 3.739 -14.510 2.292 1.00 0.00 N ATOM 976 CA LYS A 68 3.958 -15.521 3.305 1.00 0.00 C ATOM 977 C LYS A 68 5.189 -15.186 4.150 1.00 0.00 C ATOM 978 O LYS A 68 6.179 -15.951 4.068 1.00 0.00 O ATOM 979 CB LYS A 68 4.001 -16.884 2.623 1.00 0.00 C ATOM 980 CG LYS A 68 4.056 -18.041 3.629 1.00 0.00 C ATOM 981 CD LYS A 68 4.634 -19.267 2.923 1.00 0.00 C ATOM 982 CE LYS A 68 6.167 -19.367 3.055 1.00 0.00 C ATOM 983 NZ LYS A 68 6.874 -18.106 2.736 1.00 0.00 N ATOM 984 OXT LYS A 68 5.092 -14.179 4.882 1.00 0.00 O ATOM 0 H LYS A 68 2.762 -14.219 2.250 1.00 0.00 H new ATOM 0 HA LYS A 68 3.137 -15.549 4.022 1.00 0.00 H new ATOM 0 HB2 LYS A 68 3.121 -16.998 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.872 -16.933 1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.674 -17.770 4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.059 -18.259 4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.179 -20.167 3.337 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.367 -19.232 1.867 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.417 -19.666 4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.529 -20.154 2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.896 -18.236 2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 6.692 -17.847 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.531 -17.348 3.360 1.00 0.00 H new