USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 462 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 15:sc= 0.227! USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0159 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.207 X(o=-0.21,f=-0.064) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -1.16 F(o=-2.2!,f=-1.2) USER MOD Single : A 35 HIS : no HD1:sc= -2.79! C(o=-2.8!,f=-3.6!) USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.0835 USER MOD Single : A 37 CYS SG : rot -153:sc= -1.14 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN :FLIP amide:sc= -0.0144 F(o=-1.3,f=-0.014) USER MOD Single : A 51 MET CE :methyl 141:sc=-0.000164 (180deg=-0.0625) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 55:sc= 1.31 USER MOD Single : A 63 SER OG : rot -63:sc= 0.222 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.660 -21.791 30.759 1.00 0.00 N ATOM 2 CA GLY A 1 -16.620 -22.102 29.342 1.00 0.00 C ATOM 3 C GLY A 1 -15.421 -22.950 28.968 1.00 0.00 C ATOM 4 O GLY A 1 -14.296 -22.452 28.901 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.498 -21.210 30.963 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.709 -22.674 31.307 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.802 -21.266 31.024 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.534 -22.627 29.062 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.598 -21.174 28.770 1.00 0.00 H new ATOM 8 N SER A 2 -15.659 -24.235 28.725 1.00 0.00 N ATOM 9 CA SER A 2 -14.588 -25.156 28.361 1.00 0.00 C ATOM 10 C SER A 2 -14.098 -24.886 26.941 1.00 0.00 C ATOM 11 O SER A 2 -14.800 -25.161 25.969 1.00 0.00 O ATOM 12 CB SER A 2 -15.069 -26.603 28.480 1.00 0.00 C ATOM 13 OG SER A 2 -13.990 -27.478 28.757 1.00 0.00 O ATOM 0 H SER A 2 -16.584 -24.662 28.774 1.00 0.00 H new ATOM 0 HA SER A 2 -13.758 -24.999 29.049 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.814 -26.678 29.272 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.557 -26.905 27.553 1.00 0.00 H new ATOM 0 HG SER A 2 -14.324 -28.396 28.830 1.00 0.00 H new ATOM 19 N SER A 3 -12.889 -24.347 26.832 1.00 0.00 N ATOM 20 CA SER A 3 -12.305 -24.035 25.532 1.00 0.00 C ATOM 21 C SER A 3 -10.787 -24.172 25.572 1.00 0.00 C ATOM 22 O SER A 3 -10.154 -23.907 26.593 1.00 0.00 O ATOM 23 CB SER A 3 -12.689 -22.617 25.103 1.00 0.00 C ATOM 24 OG SER A 3 -11.997 -22.235 23.927 1.00 0.00 O ATOM 0 H SER A 3 -12.294 -24.117 27.628 1.00 0.00 H new ATOM 0 HA SER A 3 -12.698 -24.746 24.805 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.764 -22.565 24.929 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.461 -21.916 25.906 1.00 0.00 H new ATOM 0 HG SER A 3 -12.261 -21.326 23.673 1.00 0.00 H new ATOM 30 N GLY A 4 -10.207 -24.590 24.450 1.00 0.00 N ATOM 31 CA GLY A 4 -8.767 -24.755 24.377 1.00 0.00 C ATOM 32 C GLY A 4 -8.068 -23.522 23.843 1.00 0.00 C ATOM 33 O GLY A 4 -8.608 -22.811 22.996 1.00 0.00 O ATOM 0 H GLY A 4 -10.709 -24.817 23.591 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.380 -24.987 25.369 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.534 -25.606 23.737 1.00 0.00 H new ATOM 37 N SER A 5 -6.862 -23.264 24.342 1.00 0.00 N ATOM 38 CA SER A 5 -6.091 -22.104 23.914 1.00 0.00 C ATOM 39 C SER A 5 -4.634 -22.482 23.664 1.00 0.00 C ATOM 40 O SER A 5 -3.975 -23.063 24.527 1.00 0.00 O ATOM 41 CB SER A 5 -6.168 -20.996 24.967 1.00 0.00 C ATOM 42 OG SER A 5 -5.638 -19.780 24.468 1.00 0.00 O ATOM 0 H SER A 5 -6.399 -23.843 25.043 1.00 0.00 H new ATOM 0 HA SER A 5 -6.519 -21.739 22.981 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.205 -20.848 25.268 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.617 -21.298 25.858 1.00 0.00 H new ATOM 0 HG SER A 5 -5.700 -19.088 25.159 1.00 0.00 H new ATOM 48 N SER A 6 -4.137 -22.149 22.478 1.00 0.00 N ATOM 49 CA SER A 6 -2.760 -22.457 22.111 1.00 0.00 C ATOM 50 C SER A 6 -1.782 -21.579 22.887 1.00 0.00 C ATOM 51 O SER A 6 -1.943 -20.362 22.955 1.00 0.00 O ATOM 52 CB SER A 6 -2.554 -22.262 20.608 1.00 0.00 C ATOM 53 OG SER A 6 -2.528 -20.886 20.270 1.00 0.00 O ATOM 0 H SER A 6 -4.668 -21.665 21.754 1.00 0.00 H new ATOM 0 HA SER A 6 -2.567 -23.499 22.365 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.620 -22.732 20.302 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.355 -22.759 20.061 1.00 0.00 H new ATOM 0 HG SER A 6 -2.409 -20.352 21.083 1.00 0.00 H new ATOM 59 N GLY A 7 -0.767 -22.209 23.471 1.00 0.00 N ATOM 60 CA GLY A 7 0.222 -21.473 24.237 1.00 0.00 C ATOM 61 C GLY A 7 1.005 -20.496 23.382 1.00 0.00 C ATOM 62 O GLY A 7 1.231 -19.353 23.779 1.00 0.00 O ATOM 0 H GLY A 7 -0.612 -23.216 23.427 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.275 -20.930 25.041 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.911 -22.176 24.705 1.00 0.00 H new ATOM 66 N VAL A 8 1.424 -20.946 22.203 1.00 0.00 N ATOM 67 CA VAL A 8 2.187 -20.105 21.289 1.00 0.00 C ATOM 68 C VAL A 8 1.486 -19.979 19.942 1.00 0.00 C ATOM 69 O VAL A 8 1.321 -20.965 19.223 1.00 0.00 O ATOM 70 CB VAL A 8 3.606 -20.661 21.067 1.00 0.00 C ATOM 71 CG1 VAL A 8 4.379 -20.693 22.377 1.00 0.00 C ATOM 72 CG2 VAL A 8 3.544 -22.046 20.443 1.00 0.00 C ATOM 0 H VAL A 8 1.247 -21.890 21.859 1.00 0.00 H new ATOM 0 HA VAL A 8 2.259 -19.120 21.751 1.00 0.00 H new ATOM 0 HB VAL A 8 4.132 -20.000 20.378 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.379 -21.089 22.200 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.455 -19.683 22.780 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.858 -21.330 23.091 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.556 -22.423 20.293 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.000 -22.719 21.105 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.032 -21.990 19.482 1.00 0.00 H new ATOM 82 N GLU A 9 1.075 -18.761 19.605 1.00 0.00 N ATOM 83 CA GLU A 9 0.392 -18.507 18.343 1.00 0.00 C ATOM 84 C GLU A 9 1.129 -19.168 17.182 1.00 0.00 C ATOM 85 O GLU A 9 2.348 -19.340 17.205 1.00 0.00 O ATOM 86 CB GLU A 9 0.273 -17.001 18.095 1.00 0.00 C ATOM 87 CG GLU A 9 -0.508 -16.268 19.173 1.00 0.00 C ATOM 88 CD GLU A 9 -0.910 -14.867 18.750 1.00 0.00 C ATOM 89 OE1 GLU A 9 -0.017 -14.086 18.362 1.00 0.00 O ATOM 90 OE2 GLU A 9 -2.118 -14.555 18.808 1.00 0.00 O ATOM 0 H GLU A 9 1.203 -17.935 20.189 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.607 -18.937 18.408 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.273 -16.572 18.027 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.211 -16.837 17.132 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.402 -16.840 19.421 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.095 -16.211 20.079 1.00 0.00 H new ATOM 97 N PRO A 10 0.374 -19.548 16.141 1.00 0.00 N ATOM 98 CA PRO A 10 0.933 -20.195 14.951 1.00 0.00 C ATOM 99 C PRO A 10 1.779 -19.240 14.114 1.00 0.00 C ATOM 100 O PRO A 10 2.572 -19.670 13.278 1.00 0.00 O ATOM 101 CB PRO A 10 -0.308 -20.636 14.170 1.00 0.00 C ATOM 102 CG PRO A 10 -1.381 -19.701 14.608 1.00 0.00 C ATOM 103 CD PRO A 10 -1.086 -19.373 16.045 1.00 0.00 C ATOM 0 HA PRO A 10 1.603 -21.014 15.210 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.142 -20.573 13.095 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.569 -21.671 14.392 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.386 -18.799 13.996 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.364 -20.161 14.507 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.386 -18.355 16.295 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.616 -20.038 16.726 1.00 0.00 H new ATOM 111 N SER A 11 1.603 -17.944 14.347 1.00 0.00 N ATOM 112 CA SER A 11 2.348 -16.928 13.613 1.00 0.00 C ATOM 113 C SER A 11 1.919 -16.892 12.149 1.00 0.00 C ATOM 114 O SER A 11 2.756 -16.898 11.246 1.00 0.00 O ATOM 115 CB SER A 11 3.851 -17.197 13.709 1.00 0.00 C ATOM 116 OG SER A 11 4.248 -17.396 15.055 1.00 0.00 O ATOM 0 H SER A 11 0.951 -17.572 15.038 1.00 0.00 H new ATOM 0 HA SER A 11 2.131 -15.959 14.062 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.105 -18.077 13.118 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.402 -16.358 13.284 1.00 0.00 H new ATOM 0 HG SER A 11 5.212 -17.568 15.090 1.00 0.00 H new ATOM 122 N GLU A 12 0.609 -16.854 11.923 1.00 0.00 N ATOM 123 CA GLU A 12 0.069 -16.818 10.569 1.00 0.00 C ATOM 124 C GLU A 12 -1.415 -16.467 10.586 1.00 0.00 C ATOM 125 O GLU A 12 -2.212 -17.121 11.258 1.00 0.00 O ATOM 126 CB GLU A 12 0.278 -18.168 9.878 1.00 0.00 C ATOM 127 CG GLU A 12 -0.474 -19.313 10.537 1.00 0.00 C ATOM 128 CD GLU A 12 0.084 -20.671 10.160 1.00 0.00 C ATOM 129 OE1 GLU A 12 0.405 -20.869 8.969 1.00 0.00 O ATOM 130 OE2 GLU A 12 0.201 -21.534 11.054 1.00 0.00 O ATOM 0 H GLU A 12 -0.097 -16.847 12.659 1.00 0.00 H new ATOM 0 HA GLU A 12 0.601 -16.047 10.012 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.039 -18.087 8.838 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.343 -18.401 9.869 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.432 -19.195 11.620 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.525 -19.264 10.252 1.00 0.00 H new ATOM 137 N GLU A 13 -1.779 -15.428 9.840 1.00 0.00 N ATOM 138 CA GLU A 13 -3.168 -14.988 9.770 1.00 0.00 C ATOM 139 C GLU A 13 -3.644 -14.919 8.321 1.00 0.00 C ATOM 140 O GLU A 13 -2.983 -14.331 7.467 1.00 0.00 O ATOM 141 CB GLU A 13 -3.327 -13.620 10.436 1.00 0.00 C ATOM 142 CG GLU A 13 -3.014 -13.628 11.923 1.00 0.00 C ATOM 143 CD GLU A 13 -3.972 -14.495 12.716 1.00 0.00 C ATOM 144 OE1 GLU A 13 -5.130 -14.656 12.276 1.00 0.00 O ATOM 145 OE2 GLU A 13 -3.565 -15.012 13.777 1.00 0.00 O ATOM 0 H GLU A 13 -1.132 -14.876 9.276 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.781 -15.716 10.302 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.672 -12.905 9.939 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.349 -13.271 10.290 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.996 -13.986 12.074 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.053 -12.608 12.304 1.00 0.00 H new ATOM 152 N ASN A 14 -4.797 -15.525 8.054 1.00 0.00 N ATOM 153 CA ASN A 14 -5.361 -15.534 6.709 1.00 0.00 C ATOM 154 C ASN A 14 -6.030 -14.199 6.392 1.00 0.00 C ATOM 155 O ASN A 14 -7.146 -14.160 5.873 1.00 0.00 O ATOM 156 CB ASN A 14 -6.374 -16.671 6.566 1.00 0.00 C ATOM 157 CG ASN A 14 -5.735 -18.037 6.721 1.00 0.00 C ATOM 158 OD1 ASN A 14 -5.838 -18.668 7.773 1.00 0.00 O ATOM 159 ND2 ASN A 14 -5.070 -18.502 5.670 1.00 0.00 N ATOM 0 H ASN A 14 -5.358 -16.015 8.750 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.547 -15.691 6.001 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.157 -16.552 7.315 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.854 -16.606 5.589 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.619 -19.416 5.715 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.010 -17.945 4.817 1.00 0.00 H new ATOM 166 N SER A 15 -5.340 -13.108 6.706 1.00 0.00 N ATOM 167 CA SER A 15 -5.868 -11.771 6.458 1.00 0.00 C ATOM 168 C SER A 15 -5.436 -11.264 5.085 1.00 0.00 C ATOM 169 O SER A 15 -6.271 -10.944 4.238 1.00 0.00 O ATOM 170 CB SER A 15 -5.394 -10.804 7.544 1.00 0.00 C ATOM 171 OG SER A 15 -4.020 -10.993 7.832 1.00 0.00 O ATOM 0 H SER A 15 -4.414 -13.123 7.133 1.00 0.00 H new ATOM 0 HA SER A 15 -6.956 -11.826 6.480 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.563 -9.777 7.220 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.982 -10.953 8.450 1.00 0.00 H new ATOM 0 HG SER A 15 -3.742 -10.362 8.528 1.00 0.00 H new ATOM 177 N LYS A 16 -4.127 -11.192 4.872 1.00 0.00 N ATOM 178 CA LYS A 16 -3.582 -10.725 3.603 1.00 0.00 C ATOM 179 C LYS A 16 -4.449 -9.618 3.013 1.00 0.00 C ATOM 180 O LYS A 16 -4.697 -9.585 1.808 1.00 0.00 O ATOM 181 CB LYS A 16 -3.475 -11.886 2.612 1.00 0.00 C ATOM 182 CG LYS A 16 -4.821 -12.446 2.184 1.00 0.00 C ATOM 183 CD LYS A 16 -4.718 -13.203 0.871 1.00 0.00 C ATOM 184 CE LYS A 16 -4.561 -12.254 -0.308 1.00 0.00 C ATOM 185 NZ LYS A 16 -3.882 -12.909 -1.460 1.00 0.00 N ATOM 0 H LYS A 16 -3.423 -11.451 5.563 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.587 -10.322 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.933 -11.550 1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.885 -12.684 3.063 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.203 -13.111 2.959 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.538 -11.632 2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.867 -13.883 0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.609 -13.814 0.731 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.542 -11.897 -0.620 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.988 -11.380 0.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.794 -12.230 -2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.935 -13.227 -1.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.442 -13.728 -1.773 1.00 0.00 H new ATOM 199 N ASP A 17 -4.907 -8.711 3.870 1.00 0.00 N ATOM 200 CA ASP A 17 -5.744 -7.600 3.434 1.00 0.00 C ATOM 201 C ASP A 17 -5.089 -6.262 3.765 1.00 0.00 C ATOM 202 O ASP A 17 -4.776 -5.475 2.872 1.00 0.00 O ATOM 203 CB ASP A 17 -7.123 -7.684 4.090 1.00 0.00 C ATOM 204 CG ASP A 17 -7.077 -8.351 5.451 1.00 0.00 C ATOM 205 OD1 ASP A 17 -6.491 -7.759 6.381 1.00 0.00 O ATOM 206 OD2 ASP A 17 -7.625 -9.465 5.585 1.00 0.00 O ATOM 0 H ASP A 17 -4.712 -8.724 4.871 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.860 -7.668 2.352 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.534 -6.680 4.194 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.799 -8.239 3.439 1.00 0.00 H new ATOM 211 N CYS A 18 -4.887 -6.012 5.054 1.00 0.00 N ATOM 212 CA CYS A 18 -4.271 -4.770 5.505 1.00 0.00 C ATOM 213 C CYS A 18 -3.898 -4.853 6.983 1.00 0.00 C ATOM 214 O CYS A 18 -4.363 -5.736 7.703 1.00 0.00 O ATOM 215 CB CYS A 18 -5.220 -3.593 5.273 1.00 0.00 C ATOM 216 SG CYS A 18 -4.473 -1.963 5.593 1.00 0.00 S ATOM 0 H CYS A 18 -5.141 -6.653 5.805 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.360 -4.614 4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.574 -3.623 4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.094 -3.713 5.914 1.00 0.00 H new ATOM 221 N VAL A 19 -3.055 -3.927 7.427 1.00 0.00 N ATOM 222 CA VAL A 19 -2.620 -3.893 8.818 1.00 0.00 C ATOM 223 C VAL A 19 -3.219 -2.699 9.553 1.00 0.00 C ATOM 224 O VAL A 19 -3.564 -2.791 10.731 1.00 0.00 O ATOM 225 CB VAL A 19 -1.084 -3.830 8.924 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.453 -5.053 8.277 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.560 -2.550 8.293 1.00 0.00 C ATOM 0 H VAL A 19 -2.659 -3.190 6.843 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.972 -4.814 9.282 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.809 -3.826 9.979 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.632 -4.991 8.362 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.805 -5.953 8.780 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.733 -5.093 7.224 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.526 -2.521 8.376 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.844 -2.520 7.241 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.986 -1.689 8.808 1.00 0.00 H new ATOM 237 N VAL A 20 -3.341 -1.578 8.849 1.00 0.00 N ATOM 238 CA VAL A 20 -3.901 -0.365 9.432 1.00 0.00 C ATOM 239 C VAL A 20 -5.414 -0.477 9.588 1.00 0.00 C ATOM 240 O VAL A 20 -5.990 0.037 10.547 1.00 0.00 O ATOM 241 CB VAL A 20 -3.574 0.872 8.577 1.00 0.00 C ATOM 242 CG1 VAL A 20 -2.084 1.178 8.627 1.00 0.00 C ATOM 243 CG2 VAL A 20 -4.036 0.665 7.143 1.00 0.00 C ATOM 0 H VAL A 20 -3.059 -1.485 7.873 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.445 -0.248 10.415 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.110 1.728 8.988 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.872 2.056 8.017 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.787 1.372 9.658 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.524 0.325 8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.797 1.549 6.552 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.530 -0.202 6.719 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.113 0.499 7.128 1.00 0.00 H new ATOM 253 N CYS A 21 -6.051 -1.154 8.639 1.00 0.00 N ATOM 254 CA CYS A 21 -7.497 -1.334 8.669 1.00 0.00 C ATOM 255 C CYS A 21 -7.865 -2.808 8.524 1.00 0.00 C ATOM 256 O CYS A 21 -8.973 -3.218 8.868 1.00 0.00 O ATOM 257 CB CYS A 21 -8.158 -0.521 7.553 1.00 0.00 C ATOM 258 SG CYS A 21 -7.938 -1.228 5.889 1.00 0.00 S ATOM 0 H CYS A 21 -5.588 -1.587 7.840 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.861 -0.979 9.633 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.224 -0.437 7.762 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.750 0.490 7.564 1.00 0.00 H new ATOM 263 N GLN A 22 -6.926 -3.599 8.014 1.00 0.00 N ATOM 264 CA GLN A 22 -7.153 -5.027 7.823 1.00 0.00 C ATOM 265 C GLN A 22 -8.570 -5.293 7.328 1.00 0.00 C ATOM 266 O GLN A 22 -9.190 -6.289 7.696 1.00 0.00 O ATOM 267 CB GLN A 22 -6.906 -5.782 9.130 1.00 0.00 C ATOM 268 CG GLN A 22 -7.928 -5.475 10.212 1.00 0.00 C ATOM 269 CD GLN A 22 -8.096 -6.614 11.197 1.00 0.00 C ATOM 270 OE1 GLN A 22 -7.491 -6.618 12.270 1.00 0.00 O ATOM 271 NE2 GLN A 22 -8.921 -7.591 10.838 1.00 0.00 N ATOM 0 H GLN A 22 -6.002 -3.276 7.726 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.453 -5.383 7.067 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.913 -6.853 8.928 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.911 -5.534 9.501 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.623 -4.577 10.750 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.889 -5.257 9.747 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.402 -7.548 9.940 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.073 -8.384 11.461 1.00 0.00 H new ATOM 280 N ASN A 23 -9.077 -4.394 6.490 1.00 0.00 N ATOM 281 CA ASN A 23 -10.422 -4.532 5.945 1.00 0.00 C ATOM 282 C ASN A 23 -10.384 -4.642 4.424 1.00 0.00 C ATOM 283 O ASN A 23 -11.242 -5.278 3.814 1.00 0.00 O ATOM 284 CB ASN A 23 -11.288 -3.341 6.360 1.00 0.00 C ATOM 285 CG ASN A 23 -11.996 -3.574 7.681 1.00 0.00 C ATOM 286 OD1 ASN A 23 -12.772 -4.518 7.825 1.00 0.00 O ATOM 287 ND2 ASN A 23 -11.732 -2.709 8.654 1.00 0.00 N ATOM 0 H ASN A 23 -8.577 -3.563 6.174 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.858 -5.447 6.347 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.664 -2.451 6.437 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -12.028 -3.145 5.584 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.180 -2.813 9.565 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.082 -1.940 8.491 1.00 0.00 H new ATOM 294 N GLY A 24 -9.382 -4.015 3.815 1.00 0.00 N ATOM 295 CA GLY A 24 -9.250 -4.053 2.371 1.00 0.00 C ATOM 296 C GLY A 24 -8.023 -4.822 1.921 1.00 0.00 C ATOM 297 O GLY A 24 -7.138 -5.121 2.724 1.00 0.00 O ATOM 0 H GLY A 24 -8.659 -3.481 4.297 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.140 -4.511 1.940 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.198 -3.034 1.987 1.00 0.00 H new ATOM 301 N THR A 25 -7.968 -5.146 0.633 1.00 0.00 N ATOM 302 CA THR A 25 -6.842 -5.886 0.078 1.00 0.00 C ATOM 303 C THR A 25 -5.694 -4.952 -0.284 1.00 0.00 C ATOM 304 O THR A 25 -5.890 -3.949 -0.971 1.00 0.00 O ATOM 305 CB THR A 25 -7.257 -6.683 -1.174 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.115 -7.340 -1.736 1.00 0.00 O ATOM 307 CG2 THR A 25 -7.884 -5.768 -2.214 1.00 0.00 C ATOM 0 H THR A 25 -8.691 -4.907 -0.046 1.00 0.00 H new ATOM 0 HA THR A 25 -6.510 -6.581 0.849 1.00 0.00 H new ATOM 0 HB THR A 25 -7.995 -7.428 -0.876 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.387 -7.846 -2.530 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.169 -6.353 -3.089 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.769 -5.291 -1.793 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.164 -5.004 -2.507 1.00 0.00 H new ATOM 315 N VAL A 26 -4.495 -5.288 0.180 1.00 0.00 N ATOM 316 CA VAL A 26 -3.314 -4.479 -0.097 1.00 0.00 C ATOM 317 C VAL A 26 -2.798 -4.726 -1.510 1.00 0.00 C ATOM 318 O VAL A 26 -2.314 -5.812 -1.824 1.00 0.00 O ATOM 319 CB VAL A 26 -2.185 -4.771 0.909 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.288 -3.847 2.112 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.222 -6.229 1.342 1.00 0.00 C ATOM 0 H VAL A 26 -4.316 -6.115 0.750 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.615 -3.436 -0.001 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.229 -4.584 0.419 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.482 -4.069 2.811 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.208 -2.811 1.783 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.248 -3.998 2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.418 -6.418 2.053 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.181 -6.444 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.094 -6.871 0.470 1.00 0.00 H new ATOM 331 N ASN A 27 -2.905 -3.710 -2.360 1.00 0.00 N ATOM 332 CA ASN A 27 -2.449 -3.815 -3.740 1.00 0.00 C ATOM 333 C ASN A 27 -1.441 -2.717 -4.067 1.00 0.00 C ATOM 334 O ASN A 27 -1.459 -2.149 -5.159 1.00 0.00 O ATOM 335 CB ASN A 27 -3.638 -3.734 -4.700 1.00 0.00 C ATOM 336 CG ASN A 27 -3.315 -4.300 -6.069 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.296 -3.434 -7.077 1.00 0.00 O flip ATOM 338 ND2 ASN A 27 -3.087 -5.499 -6.220 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.304 -2.804 -2.116 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.958 -4.781 -3.861 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.482 -4.277 -4.275 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.948 -2.694 -4.804 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.112 -6.128 -5.417 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.872 -5.864 -7.148 1.00 0.00 H new ATOM 345 N TRP A 28 -0.564 -2.425 -3.114 1.00 0.00 N ATOM 346 CA TRP A 28 0.452 -1.395 -3.300 1.00 0.00 C ATOM 347 C TRP A 28 1.686 -1.688 -2.454 1.00 0.00 C ATOM 348 O TRP A 28 1.602 -1.785 -1.229 1.00 0.00 O ATOM 349 CB TRP A 28 -0.114 -0.020 -2.941 1.00 0.00 C ATOM 350 CG TRP A 28 -1.077 0.510 -3.959 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.419 0.264 -4.024 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.771 1.374 -5.059 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.966 0.924 -5.099 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.976 1.612 -5.749 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.402 1.971 -5.527 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.038 2.421 -6.881 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.339 2.773 -6.651 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.874 2.993 -7.318 1.00 0.00 C ATOM 0 H TRP A 28 -0.536 -2.886 -2.205 1.00 0.00 H new ATOM 0 HA TRP A 28 0.746 -1.396 -4.350 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.615 -0.082 -1.975 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.709 0.686 -2.828 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.969 -0.357 -3.333 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.950 0.904 -5.369 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.341 1.809 -5.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.972 2.591 -7.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.240 3.238 -7.022 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.890 3.626 -8.193 1.00 0.00 H new ATOM 369 N VAL A 29 2.832 -1.828 -3.113 1.00 0.00 N ATOM 370 CA VAL A 29 4.083 -2.108 -2.419 1.00 0.00 C ATOM 371 C VAL A 29 4.782 -0.818 -2.004 1.00 0.00 C ATOM 372 O VAL A 29 4.804 0.160 -2.754 1.00 0.00 O ATOM 373 CB VAL A 29 5.039 -2.935 -3.299 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.372 -4.229 -3.742 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.495 -2.122 -4.501 1.00 0.00 C ATOM 0 H VAL A 29 2.920 -1.752 -4.126 1.00 0.00 H new ATOM 0 HA VAL A 29 3.829 -2.684 -1.529 1.00 0.00 H new ATOM 0 HB VAL A 29 5.918 -3.191 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.062 -4.800 -4.363 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.101 -4.817 -2.865 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.474 -3.998 -4.316 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.170 -2.722 -5.111 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.628 -1.833 -5.095 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.015 -1.227 -4.159 1.00 0.00 H new ATOM 385 N LEU A 30 5.354 -0.822 -0.804 1.00 0.00 N ATOM 386 CA LEU A 30 6.055 0.349 -0.287 1.00 0.00 C ATOM 387 C LEU A 30 7.565 0.191 -0.443 1.00 0.00 C ATOM 388 O LEU A 30 8.273 -0.087 0.526 1.00 0.00 O ATOM 389 CB LEU A 30 5.702 0.571 1.184 1.00 0.00 C ATOM 390 CG LEU A 30 4.211 0.679 1.507 1.00 0.00 C ATOM 391 CD1 LEU A 30 3.993 0.711 3.012 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.612 1.916 0.854 1.00 0.00 C ATOM 0 H LEU A 30 5.346 -1.622 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 30 5.737 1.217 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.121 -0.250 1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.194 1.484 1.521 1.00 0.00 H new ATOM 0 HG LEU A 30 3.707 -0.200 1.105 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.927 0.788 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.386 -0.204 3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.510 1.572 3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.551 1.977 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.120 2.806 1.226 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.736 1.853 -0.227 1.00 0.00 H new ATOM 404 N LEU A 31 8.051 0.373 -1.665 1.00 0.00 N ATOM 405 CA LEU A 31 9.477 0.253 -1.947 1.00 0.00 C ATOM 406 C LEU A 31 10.278 1.278 -1.149 1.00 0.00 C ATOM 407 O LEU A 31 9.759 2.309 -0.720 1.00 0.00 O ATOM 408 CB LEU A 31 9.739 0.437 -3.442 1.00 0.00 C ATOM 409 CG LEU A 31 9.437 -0.771 -4.330 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.027 -0.321 -5.723 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.642 -1.697 -4.399 1.00 0.00 C ATOM 0 H LEU A 31 7.479 0.604 -2.477 1.00 0.00 H new ATOM 0 HA LEU A 31 9.798 -0.745 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.143 1.279 -3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.786 0.709 -3.576 1.00 0.00 H new ATOM 0 HG LEU A 31 8.606 -1.322 -3.890 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.816 -1.194 -6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.134 0.300 -5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.836 0.254 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.409 -2.551 -5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.493 -1.157 -4.814 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.889 -2.048 -3.397 1.00 0.00 H new ATOM 423 N PRO A 32 11.572 0.992 -0.947 1.00 0.00 N ATOM 424 CA PRO A 32 12.200 -0.233 -1.453 1.00 0.00 C ATOM 425 C PRO A 32 11.709 -1.479 -0.725 1.00 0.00 C ATOM 426 O PRO A 32 11.366 -2.482 -1.351 1.00 0.00 O ATOM 427 CB PRO A 32 13.690 -0.006 -1.182 1.00 0.00 C ATOM 428 CG PRO A 32 13.725 0.953 -0.042 1.00 0.00 C ATOM 429 CD PRO A 32 12.522 1.840 -0.209 1.00 0.00 C ATOM 0 HA PRO A 32 11.966 -0.407 -2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.193 -0.939 -0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.194 0.402 -2.058 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.692 0.426 0.912 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.645 1.537 -0.052 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.117 2.153 0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.765 2.747 -0.763 1.00 0.00 H new ATOM 437 N CYS A 33 11.678 -1.410 0.601 1.00 0.00 N ATOM 438 CA CYS A 33 11.230 -2.533 1.416 1.00 0.00 C ATOM 439 C CYS A 33 10.221 -3.388 0.655 1.00 0.00 C ATOM 440 O CYS A 33 10.281 -4.617 0.690 1.00 0.00 O ATOM 441 CB CYS A 33 10.607 -2.028 2.719 1.00 0.00 C ATOM 442 SG CYS A 33 8.803 -1.788 2.637 1.00 0.00 S ATOM 0 H CYS A 33 11.958 -0.587 1.135 1.00 0.00 H new ATOM 0 HA CYS A 33 12.098 -3.149 1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.833 -2.737 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.076 -1.083 2.991 1.00 0.00 H new ATOM 447 N ARG A 34 9.294 -2.728 -0.032 1.00 0.00 N ATOM 448 CA ARG A 34 8.272 -3.428 -0.802 1.00 0.00 C ATOM 449 C ARG A 34 7.342 -4.213 0.119 1.00 0.00 C ATOM 450 O ARG A 34 7.162 -5.419 -0.047 1.00 0.00 O ATOM 451 CB ARG A 34 8.921 -4.372 -1.814 1.00 0.00 C ATOM 452 CG ARG A 34 8.023 -4.715 -2.992 1.00 0.00 C ATOM 453 CD ARG A 34 8.769 -5.513 -4.049 1.00 0.00 C ATOM 454 NE ARG A 34 9.188 -6.821 -3.552 1.00 0.00 N ATOM 455 CZ ARG A 34 10.212 -7.503 -4.052 1.00 0.00 C ATOM 456 NH1 ARG A 34 10.920 -7.004 -5.055 1.00 0.00 N ATOM 457 NH2 ARG A 34 10.533 -8.687 -3.546 1.00 0.00 N ATOM 0 H ARG A 34 9.229 -1.711 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 34 7.683 -2.684 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.837 -3.915 -2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.208 -5.293 -1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.164 -5.288 -2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.635 -3.797 -3.434 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.130 -5.645 -4.922 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.644 -4.952 -4.376 1.00 0.00 H new ATOM 0 HE ARG A 34 8.666 -7.233 -2.779 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.679 -6.093 -5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.706 -7.531 -5.436 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.993 -9.074 -2.772 1.00 0.00 H new ATOM 0 HH22 ARG A 34 11.320 -9.210 -3.931 1.00 0.00 H new ATOM 471 N HIS A 35 6.754 -3.520 1.089 1.00 0.00 N ATOM 472 CA HIS A 35 5.843 -4.153 2.036 1.00 0.00 C ATOM 473 C HIS A 35 4.400 -3.743 1.757 1.00 0.00 C ATOM 474 O HIS A 35 4.041 -2.570 1.881 1.00 0.00 O ATOM 475 CB HIS A 35 6.224 -3.782 3.469 1.00 0.00 C ATOM 476 CG HIS A 35 7.567 -4.298 3.884 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.175 -3.945 5.071 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.420 -5.146 3.264 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.344 -4.553 5.161 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.517 -5.288 4.078 1.00 0.00 N ATOM 0 H HIS A 35 6.892 -2.521 1.240 1.00 0.00 H new ATOM 0 HA HIS A 35 5.925 -5.233 1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.214 -2.697 3.570 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.468 -4.172 4.150 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.267 -5.623 2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.040 -4.464 5.982 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.333 -5.867 3.878 1.00 0.00 H new ATOM 488 N THR A 36 3.575 -4.715 1.382 1.00 0.00 N ATOM 489 CA THR A 36 2.171 -4.454 1.085 1.00 0.00 C ATOM 490 C THR A 36 1.326 -4.484 2.352 1.00 0.00 C ATOM 491 O THR A 36 0.661 -5.479 2.643 1.00 0.00 O ATOM 492 CB THR A 36 1.610 -5.481 0.082 1.00 0.00 C ATOM 493 OG1 THR A 36 2.027 -6.800 0.446 1.00 0.00 O ATOM 494 CG2 THR A 36 2.077 -5.168 -1.332 1.00 0.00 C ATOM 0 H THR A 36 3.854 -5.690 1.277 1.00 0.00 H new ATOM 0 HA THR A 36 2.121 -3.459 0.643 1.00 0.00 H new ATOM 0 HB THR A 36 0.522 -5.424 0.109 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.763 -6.983 1.372 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.668 -5.906 -2.022 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.732 -4.174 -1.618 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.166 -5.199 -1.371 1.00 0.00 H new ATOM 502 N CYS A 37 1.356 -3.389 3.103 1.00 0.00 N ATOM 503 CA CYS A 37 0.591 -3.290 4.341 1.00 0.00 C ATOM 504 C CYS A 37 -0.275 -2.034 4.346 1.00 0.00 C ATOM 505 O CYS A 37 -0.509 -1.433 5.395 1.00 0.00 O ATOM 506 CB CYS A 37 1.533 -3.279 5.546 1.00 0.00 C ATOM 507 SG CYS A 37 2.787 -1.979 5.491 1.00 0.00 S ATOM 0 H CYS A 37 1.902 -2.557 2.877 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.062 -4.160 4.407 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.942 -3.161 6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.031 -4.246 5.613 1.00 0.00 H new ATOM 0 HG CYS A 37 3.834 -2.357 6.163 1.00 0.00 H new ATOM 513 N LEU A 38 -0.749 -1.644 3.168 1.00 0.00 N ATOM 514 CA LEU A 38 -1.588 -0.459 3.035 1.00 0.00 C ATOM 515 C LEU A 38 -2.458 -0.545 1.786 1.00 0.00 C ATOM 516 O LEU A 38 -1.952 -0.555 0.663 1.00 0.00 O ATOM 517 CB LEU A 38 -0.723 0.801 2.982 1.00 0.00 C ATOM 518 CG LEU A 38 0.045 1.142 4.260 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.035 2.268 4.004 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.919 1.522 5.375 1.00 0.00 C ATOM 0 H LEU A 38 -0.566 -2.132 2.291 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.240 -0.407 3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.005 0.691 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.363 1.647 2.730 1.00 0.00 H new ATOM 0 HG LEU A 38 0.603 0.259 4.572 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.572 2.497 4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.745 1.961 3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.498 3.155 3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.356 1.762 6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.503 2.390 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.589 0.686 5.577 1.00 0.00 H new ATOM 532 N CYS A 39 -3.770 -0.605 1.986 1.00 0.00 N ATOM 533 CA CYS A 39 -4.712 -0.689 0.877 1.00 0.00 C ATOM 534 C CYS A 39 -4.469 0.434 -0.127 1.00 0.00 C ATOM 535 O CYS A 39 -3.629 1.306 0.091 1.00 0.00 O ATOM 536 CB CYS A 39 -6.150 -0.623 1.395 1.00 0.00 C ATOM 537 SG CYS A 39 -6.537 -1.859 2.675 1.00 0.00 S ATOM 0 H CYS A 39 -4.206 -0.597 2.908 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.559 -1.643 0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.334 0.372 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.833 -0.758 0.557 1.00 0.00 H new ATOM 542 N ASP A 40 -5.212 0.406 -1.229 1.00 0.00 N ATOM 543 CA ASP A 40 -5.079 1.421 -2.267 1.00 0.00 C ATOM 544 C ASP A 40 -5.061 2.821 -1.660 1.00 0.00 C ATOM 545 O ASP A 40 -4.402 3.723 -2.174 1.00 0.00 O ATOM 546 CB ASP A 40 -6.225 1.304 -3.274 1.00 0.00 C ATOM 547 CG ASP A 40 -7.584 1.488 -2.628 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.940 2.643 -2.314 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.291 0.476 -2.436 1.00 0.00 O ATOM 0 H ASP A 40 -5.912 -0.309 -1.426 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.133 1.256 -2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.094 2.051 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.184 0.327 -3.755 1.00 0.00 H new ATOM 554 N GLY A 41 -5.790 2.993 -0.561 1.00 0.00 N ATOM 555 CA GLY A 41 -5.844 4.285 0.098 1.00 0.00 C ATOM 556 C GLY A 41 -4.831 4.408 1.217 1.00 0.00 C ATOM 557 O GLY A 41 -4.027 5.341 1.238 1.00 0.00 O ATOM 0 H GLY A 41 -6.344 2.261 -0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.667 5.071 -0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.845 4.443 0.499 1.00 0.00 H new ATOM 561 N CYS A 42 -4.866 3.464 2.153 1.00 0.00 N ATOM 562 CA CYS A 42 -3.945 3.472 3.282 1.00 0.00 C ATOM 563 C CYS A 42 -2.517 3.740 2.818 1.00 0.00 C ATOM 564 O CYS A 42 -1.682 4.221 3.584 1.00 0.00 O ATOM 565 CB CYS A 42 -4.008 2.137 4.027 1.00 0.00 C ATOM 566 SG CYS A 42 -5.698 1.591 4.432 1.00 0.00 S ATOM 0 H CYS A 42 -5.523 2.684 2.151 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.245 4.273 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.526 1.371 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.434 2.220 4.950 1.00 0.00 H new ATOM 571 N VAL A 43 -2.241 3.425 1.556 1.00 0.00 N ATOM 572 CA VAL A 43 -0.916 3.633 0.987 1.00 0.00 C ATOM 573 C VAL A 43 -0.485 5.091 1.113 1.00 0.00 C ATOM 574 O VAL A 43 0.680 5.385 1.380 1.00 0.00 O ATOM 575 CB VAL A 43 -0.870 3.223 -0.496 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.767 4.126 -1.328 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.560 3.255 -1.014 1.00 0.00 C ATOM 0 H VAL A 43 -2.919 3.024 0.908 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.228 3.003 1.552 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.241 2.202 -0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.721 3.821 -2.373 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.794 4.047 -0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.429 5.158 -1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.573 2.962 -2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.961 4.264 -0.913 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.172 2.562 -0.436 1.00 0.00 H new ATOM 587 N LYS A 44 -1.434 6.001 0.920 1.00 0.00 N ATOM 588 CA LYS A 44 -1.157 7.429 1.013 1.00 0.00 C ATOM 589 C LYS A 44 -1.341 7.926 2.443 1.00 0.00 C ATOM 590 O LYS A 44 -0.868 9.006 2.801 1.00 0.00 O ATOM 591 CB LYS A 44 -2.071 8.210 0.068 1.00 0.00 C ATOM 592 CG LYS A 44 -3.444 8.498 0.648 1.00 0.00 C ATOM 593 CD LYS A 44 -4.490 8.654 -0.443 1.00 0.00 C ATOM 594 CE LYS A 44 -5.800 9.189 0.114 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.648 9.797 -0.950 1.00 0.00 N ATOM 0 H LYS A 44 -2.403 5.774 0.698 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.120 7.592 0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.590 9.153 -0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.188 7.647 -0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.734 7.688 1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.403 9.408 1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.117 9.330 -1.212 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.664 7.691 -0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.347 8.379 0.596 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.591 9.934 0.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.532 10.150 -0.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.136 10.586 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.869 9.080 -1.670 1.00 0.00 H new ATOM 609 N TYR A 45 -2.030 7.134 3.256 1.00 0.00 N ATOM 610 CA TYR A 45 -2.279 7.495 4.647 1.00 0.00 C ATOM 611 C TYR A 45 -0.967 7.657 5.409 1.00 0.00 C ATOM 612 O TYR A 45 -0.832 8.543 6.253 1.00 0.00 O ATOM 613 CB TYR A 45 -3.147 6.433 5.324 1.00 0.00 C ATOM 614 CG TYR A 45 -4.631 6.660 5.140 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.156 6.977 3.894 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.508 6.556 6.213 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.512 7.185 3.721 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.864 6.760 6.050 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.361 7.074 4.802 1.00 0.00 C ATOM 620 OH TYR A 45 -8.711 7.280 4.636 1.00 0.00 O ATOM 0 H TYR A 45 -2.427 6.237 2.976 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.807 8.448 4.660 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.885 5.453 4.925 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.920 6.415 6.390 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.494 7.063 3.045 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.122 6.311 7.192 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.904 7.433 2.746 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.532 6.674 6.895 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.168 7.163 5.495 1.00 0.00 H new ATOM 630 N PHE A 46 -0.003 6.793 5.106 1.00 0.00 N ATOM 631 CA PHE A 46 1.298 6.839 5.763 1.00 0.00 C ATOM 632 C PHE A 46 2.426 6.825 4.735 1.00 0.00 C ATOM 633 O PHE A 46 2.868 5.763 4.299 1.00 0.00 O ATOM 634 CB PHE A 46 1.451 5.656 6.721 1.00 0.00 C ATOM 635 CG PHE A 46 0.164 5.245 7.376 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.851 4.663 6.634 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.030 5.437 8.735 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.037 4.285 7.234 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.214 5.060 9.341 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.218 4.483 8.589 1.00 0.00 C ATOM 0 H PHE A 46 -0.098 6.053 4.410 1.00 0.00 H new ATOM 0 HA PHE A 46 1.359 7.767 6.331 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.858 4.806 6.174 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.176 5.915 7.493 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.714 4.503 5.575 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.753 5.886 9.328 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.822 3.835 6.644 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.353 5.216 10.400 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.144 4.187 9.060 1.00 0.00 H new ATOM 650 N GLN A 47 2.885 8.014 4.354 1.00 0.00 N ATOM 651 CA GLN A 47 3.961 8.138 3.378 1.00 0.00 C ATOM 652 C GLN A 47 5.066 7.123 3.652 1.00 0.00 C ATOM 653 O GLN A 47 5.838 6.776 2.758 1.00 0.00 O ATOM 654 CB GLN A 47 4.537 9.555 3.400 1.00 0.00 C ATOM 655 CG GLN A 47 3.604 10.600 2.810 1.00 0.00 C ATOM 656 CD GLN A 47 3.785 11.967 3.439 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.635 12.751 3.015 1.00 0.00 O ATOM 658 NE2 GLN A 47 2.985 12.261 4.458 1.00 0.00 N ATOM 0 H GLN A 47 2.529 8.903 4.706 1.00 0.00 H new ATOM 0 HA GLN A 47 3.546 7.937 2.390 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.770 9.828 4.429 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.476 9.565 2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 47 3.779 10.672 1.737 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.572 10.277 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.294 11.581 4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 47 3.061 13.166 4.922 1.00 0.00 H new ATOM 667 N GLN A 48 5.136 6.653 4.893 1.00 0.00 N ATOM 668 CA GLN A 48 6.147 5.679 5.284 1.00 0.00 C ATOM 669 C GLN A 48 5.514 4.321 5.572 1.00 0.00 C ATOM 670 O GLN A 48 4.291 4.197 5.637 1.00 0.00 O ATOM 671 CB GLN A 48 6.911 6.170 6.515 1.00 0.00 C ATOM 672 CG GLN A 48 7.930 7.255 6.207 1.00 0.00 C ATOM 673 CD GLN A 48 8.974 7.402 7.295 1.00 0.00 C ATOM 674 OE1 GLN A 48 9.659 6.308 7.610 1.00 0.00 O flip ATOM 675 NE2 GLN A 48 9.164 8.485 7.848 1.00 0.00 N flip ATOM 0 H GLN A 48 4.505 6.931 5.644 1.00 0.00 H new ATOM 0 HA GLN A 48 6.844 5.565 4.454 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.198 6.550 7.247 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.421 5.325 6.976 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.425 7.026 5.263 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.414 8.206 6.074 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.615 9.300 7.575 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.870 8.567 8.579 1.00 0.00 H new ATOM 684 N CYS A 49 6.354 3.306 5.743 1.00 0.00 N ATOM 685 CA CYS A 49 5.878 1.957 6.024 1.00 0.00 C ATOM 686 C CYS A 49 5.622 1.770 7.516 1.00 0.00 C ATOM 687 O CYS A 49 6.516 1.928 8.349 1.00 0.00 O ATOM 688 CB CYS A 49 6.893 0.923 5.535 1.00 0.00 C ATOM 689 SG CYS A 49 6.259 -0.784 5.503 1.00 0.00 S ATOM 0 H CYS A 49 7.369 3.392 5.692 1.00 0.00 H new ATOM 0 HA CYS A 49 4.938 1.812 5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.220 1.197 4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.772 0.961 6.178 1.00 0.00 H new ATOM 694 N PRO A 50 4.374 1.425 7.865 1.00 0.00 N ATOM 695 CA PRO A 50 3.972 1.207 9.258 1.00 0.00 C ATOM 696 C PRO A 50 4.591 -0.055 9.850 1.00 0.00 C ATOM 697 O PRO A 50 4.264 -0.452 10.967 1.00 0.00 O ATOM 698 CB PRO A 50 2.451 1.066 9.170 1.00 0.00 C ATOM 699 CG PRO A 50 2.193 0.592 7.781 1.00 0.00 C ATOM 700 CD PRO A 50 3.259 1.219 6.926 1.00 0.00 C ATOM 0 HA PRO A 50 4.302 2.017 9.909 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.076 0.355 9.907 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.954 2.017 9.362 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.237 -0.496 7.725 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.199 0.888 7.446 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.545 0.569 6.099 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.922 2.159 6.490 1.00 0.00 H new ATOM 708 N MET A 51 5.487 -0.680 9.092 1.00 0.00 N ATOM 709 CA MET A 51 6.152 -1.896 9.544 1.00 0.00 C ATOM 710 C MET A 51 7.647 -1.659 9.736 1.00 0.00 C ATOM 711 O MET A 51 8.175 -1.814 10.837 1.00 0.00 O ATOM 712 CB MET A 51 5.928 -3.028 8.540 1.00 0.00 C ATOM 713 CG MET A 51 4.663 -3.830 8.800 1.00 0.00 C ATOM 714 SD MET A 51 4.055 -4.665 7.323 1.00 0.00 S ATOM 715 CE MET A 51 5.451 -5.715 6.929 1.00 0.00 C ATOM 0 H MET A 51 5.768 -0.365 8.164 1.00 0.00 H new ATOM 0 HA MET A 51 5.721 -2.181 10.504 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.882 -2.608 7.535 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.786 -3.700 8.565 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.859 -4.570 9.576 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.888 -3.165 9.182 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.091 -6.685 6.584 1.00 0.00 H new ATOM 0 HE2 MET A 51 6.047 -5.249 6.144 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.066 -5.851 7.818 1.00 0.00 H new ATOM 725 N CYS A 52 8.325 -1.283 8.656 1.00 0.00 N ATOM 726 CA CYS A 52 9.759 -1.025 8.704 1.00 0.00 C ATOM 727 C CYS A 52 10.038 0.463 8.892 1.00 0.00 C ATOM 728 O CYS A 52 11.113 0.852 9.348 1.00 0.00 O ATOM 729 CB CYS A 52 10.431 -1.523 7.424 1.00 0.00 C ATOM 730 SG CYS A 52 9.822 -0.723 5.904 1.00 0.00 S ATOM 0 H CYS A 52 7.904 -1.150 7.737 1.00 0.00 H new ATOM 0 HA CYS A 52 10.171 -1.565 9.557 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.506 -1.358 7.503 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.279 -2.599 7.341 1.00 0.00 H new ATOM 735 N ARG A 53 9.061 1.292 8.538 1.00 0.00 N ATOM 736 CA ARG A 53 9.202 2.737 8.666 1.00 0.00 C ATOM 737 C ARG A 53 10.294 3.263 7.739 1.00 0.00 C ATOM 738 O ARG A 53 11.194 3.982 8.172 1.00 0.00 O ATOM 739 CB ARG A 53 9.522 3.114 10.114 1.00 0.00 C ATOM 740 CG ARG A 53 8.465 2.660 11.108 1.00 0.00 C ATOM 741 CD ARG A 53 7.173 3.447 10.947 1.00 0.00 C ATOM 742 NE ARG A 53 7.173 4.669 11.746 1.00 0.00 N ATOM 743 CZ ARG A 53 6.443 5.739 11.452 1.00 0.00 C ATOM 744 NH1 ARG A 53 5.659 5.738 10.383 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.497 6.814 12.229 1.00 0.00 N ATOM 0 H ARG A 53 8.164 0.987 8.160 1.00 0.00 H new ATOM 0 HA ARG A 53 8.255 3.195 8.379 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.481 2.677 10.391 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.633 4.196 10.183 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.265 1.598 10.968 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.842 2.782 12.123 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.032 3.701 9.896 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.329 2.822 11.240 1.00 0.00 H new ATOM 0 HE ARG A 53 7.766 4.703 12.575 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.615 4.914 9.784 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.100 6.561 10.160 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.099 6.819 13.052 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.936 7.635 12.003 1.00 0.00 H new ATOM 759 N GLN A 54 10.209 2.896 6.465 1.00 0.00 N ATOM 760 CA GLN A 54 11.191 3.328 5.479 1.00 0.00 C ATOM 761 C GLN A 54 10.574 4.311 4.489 1.00 0.00 C ATOM 762 O GLN A 54 9.534 4.035 3.892 1.00 0.00 O ATOM 763 CB GLN A 54 11.759 2.122 4.729 1.00 0.00 C ATOM 764 CG GLN A 54 12.653 2.498 3.558 1.00 0.00 C ATOM 765 CD GLN A 54 14.084 2.767 3.980 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.738 1.913 4.579 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.579 3.960 3.669 1.00 0.00 N ATOM 0 H GLN A 54 9.470 2.300 6.092 1.00 0.00 H new ATOM 0 HA GLN A 54 12.000 3.832 6.008 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.328 1.506 5.426 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.934 1.511 4.363 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.640 1.693 2.823 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.250 3.384 3.068 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.001 4.638 3.172 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.537 4.198 3.927 1.00 0.00 H new ATOM 776 N PHE A 55 11.220 5.461 4.323 1.00 0.00 N ATOM 777 CA PHE A 55 10.733 6.486 3.407 1.00 0.00 C ATOM 778 C PHE A 55 10.330 5.874 2.069 1.00 0.00 C ATOM 779 O PHE A 55 11.163 5.322 1.350 1.00 0.00 O ATOM 780 CB PHE A 55 11.805 7.555 3.189 1.00 0.00 C ATOM 781 CG PHE A 55 11.653 8.301 1.894 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.531 9.079 1.655 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.631 8.225 0.915 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.388 9.765 0.463 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.494 8.909 -0.277 1.00 0.00 C ATOM 786 CZ PHE A 55 11.372 9.681 -0.503 1.00 0.00 C ATOM 0 H PHE A 55 12.082 5.706 4.811 1.00 0.00 H new ATOM 0 HA PHE A 55 9.853 6.949 3.854 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.771 8.266 4.015 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.787 7.084 3.214 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.760 9.150 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.511 7.623 1.086 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.508 10.366 0.287 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.264 8.840 -1.031 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.264 10.218 -1.434 1.00 0.00 H new ATOM 796 N VAL A 56 9.045 5.973 1.743 1.00 0.00 N ATOM 797 CA VAL A 56 8.530 5.430 0.492 1.00 0.00 C ATOM 798 C VAL A 56 8.886 6.331 -0.686 1.00 0.00 C ATOM 799 O VAL A 56 8.269 7.376 -0.889 1.00 0.00 O ATOM 800 CB VAL A 56 7.001 5.253 0.544 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.482 4.696 -0.773 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.609 4.351 1.705 1.00 0.00 C ATOM 0 H VAL A 56 8.342 6.424 2.328 1.00 0.00 H new ATOM 0 HA VAL A 56 8.997 4.455 0.355 1.00 0.00 H new ATOM 0 HB VAL A 56 6.545 6.230 0.702 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.400 4.578 -0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.731 5.383 -1.582 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.943 3.727 -0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.525 4.237 1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.075 3.373 1.580 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.946 4.796 2.641 1.00 0.00 H new ATOM 812 N GLN A 57 9.884 5.916 -1.460 1.00 0.00 N ATOM 813 CA GLN A 57 10.321 6.686 -2.619 1.00 0.00 C ATOM 814 C GLN A 57 9.514 6.312 -3.857 1.00 0.00 C ATOM 815 O GLN A 57 9.268 7.150 -4.725 1.00 0.00 O ATOM 816 CB GLN A 57 11.811 6.455 -2.877 1.00 0.00 C ATOM 817 CG GLN A 57 12.110 5.139 -3.577 1.00 0.00 C ATOM 818 CD GLN A 57 13.489 5.112 -4.204 1.00 0.00 C ATOM 819 OE1 GLN A 57 13.649 5.399 -5.392 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.496 4.765 -3.410 1.00 0.00 N ATOM 0 H GLN A 57 10.404 5.052 -1.306 1.00 0.00 H new ATOM 0 HA GLN A 57 10.155 7.742 -2.406 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.198 7.275 -3.482 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.344 6.481 -1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 57 12.025 4.323 -2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.361 4.964 -4.349 1.00 0.00 H new ATOM 0 HE21 GLN A 57 14.319 4.535 -2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.447 4.728 -3.778 1.00 0.00 H new ATOM 829 N GLU A 58 9.105 5.050 -3.933 1.00 0.00 N ATOM 830 CA GLU A 58 8.327 4.566 -5.067 1.00 0.00 C ATOM 831 C GLU A 58 7.315 3.513 -4.622 1.00 0.00 C ATOM 832 O GLU A 58 7.561 2.760 -3.680 1.00 0.00 O ATOM 833 CB GLU A 58 9.251 3.981 -6.137 1.00 0.00 C ATOM 834 CG GLU A 58 10.190 2.909 -5.610 1.00 0.00 C ATOM 835 CD GLU A 58 11.400 2.704 -6.500 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.228 2.664 -7.737 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.521 2.585 -5.961 1.00 0.00 O ATOM 0 H GLU A 58 9.299 4.344 -3.223 1.00 0.00 H new ATOM 0 HA GLU A 58 7.785 5.412 -5.490 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.644 3.559 -6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.841 4.786 -6.575 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.522 3.183 -4.609 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.647 1.968 -5.519 1.00 0.00 H new ATOM 844 N SER A 59 6.177 3.468 -5.308 1.00 0.00 N ATOM 845 CA SER A 59 5.126 2.511 -4.982 1.00 0.00 C ATOM 846 C SER A 59 4.358 2.100 -6.235 1.00 0.00 C ATOM 847 O SER A 59 3.820 2.944 -6.951 1.00 0.00 O ATOM 848 CB SER A 59 4.164 3.108 -3.953 1.00 0.00 C ATOM 849 OG SER A 59 3.187 2.161 -3.560 1.00 0.00 O ATOM 0 H SER A 59 5.960 4.083 -6.092 1.00 0.00 H new ATOM 0 HA SER A 59 5.596 1.624 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.723 3.443 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.675 3.986 -4.374 1.00 0.00 H new ATOM 0 HG SER A 59 3.630 1.350 -3.234 1.00 0.00 H new ATOM 855 N PHE A 60 4.313 0.797 -6.493 1.00 0.00 N ATOM 856 CA PHE A 60 3.613 0.273 -7.659 1.00 0.00 C ATOM 857 C PHE A 60 2.661 -0.852 -7.262 1.00 0.00 C ATOM 858 O PHE A 60 2.990 -1.690 -6.422 1.00 0.00 O ATOM 859 CB PHE A 60 4.615 -0.235 -8.697 1.00 0.00 C ATOM 860 CG PHE A 60 5.188 -1.583 -8.368 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.398 -2.720 -8.430 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.517 -1.715 -7.998 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.922 -3.962 -8.126 1.00 0.00 C ATOM 864 CE2 PHE A 60 7.047 -2.955 -7.695 1.00 0.00 C ATOM 865 CZ PHE A 60 6.249 -4.080 -7.759 1.00 0.00 C ATOM 0 H PHE A 60 4.753 0.085 -5.910 1.00 0.00 H new ATOM 0 HA PHE A 60 3.029 1.083 -8.095 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.125 -0.285 -9.669 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.429 0.485 -8.787 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.361 -2.634 -8.719 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.146 -0.839 -7.946 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.295 -4.840 -8.175 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.084 -3.044 -7.408 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.661 -5.050 -7.523 1.00 0.00 H new ATOM 875 N ALA A 61 1.481 -0.864 -7.871 1.00 0.00 N ATOM 876 CA ALA A 61 0.482 -1.885 -7.583 1.00 0.00 C ATOM 877 C ALA A 61 0.881 -3.229 -8.184 1.00 0.00 C ATOM 878 O ALA A 61 1.285 -3.306 -9.346 1.00 0.00 O ATOM 879 CB ALA A 61 -0.881 -1.455 -8.108 1.00 0.00 C ATOM 0 H ALA A 61 1.193 -0.177 -8.568 1.00 0.00 H new ATOM 0 HA ALA A 61 0.422 -2.003 -6.501 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.617 -2.228 -7.886 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.178 -0.522 -7.628 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.825 -1.307 -9.186 1.00 0.00 H new ATOM 885 N LEU A 62 0.769 -4.285 -7.387 1.00 0.00 N ATOM 886 CA LEU A 62 1.119 -5.627 -7.840 1.00 0.00 C ATOM 887 C LEU A 62 0.480 -5.930 -9.191 1.00 0.00 C ATOM 888 O LEU A 62 1.160 -6.327 -10.136 1.00 0.00 O ATOM 889 CB LEU A 62 0.677 -6.667 -6.808 1.00 0.00 C ATOM 890 CG LEU A 62 1.140 -6.424 -5.371 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.187 -7.085 -4.386 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.557 -6.941 -5.173 1.00 0.00 C ATOM 0 H LEU A 62 0.438 -4.238 -6.423 1.00 0.00 H new ATOM 0 HA LEU A 62 2.202 -5.674 -7.953 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.412 -6.716 -6.814 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.042 -7.644 -7.126 1.00 0.00 H new ATOM 0 HG LEU A 62 1.137 -5.350 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.531 -6.902 -3.368 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.812 -6.668 -4.511 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.158 -8.159 -4.572 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.870 -6.760 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.586 -8.011 -5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.232 -6.423 -5.854 1.00 0.00 H new ATOM 904 N SER A 63 -0.833 -5.738 -9.274 1.00 0.00 N ATOM 905 CA SER A 63 -1.566 -5.993 -10.509 1.00 0.00 C ATOM 906 C SER A 63 -1.422 -4.823 -11.477 1.00 0.00 C ATOM 907 O SER A 63 -2.408 -4.323 -12.017 1.00 0.00 O ATOM 908 CB SER A 63 -3.045 -6.241 -10.208 1.00 0.00 C ATOM 909 OG SER A 63 -3.727 -6.716 -11.356 1.00 0.00 O ATOM 0 H SER A 63 -1.411 -5.407 -8.501 1.00 0.00 H new ATOM 0 HA SER A 63 -1.144 -6.883 -10.976 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.138 -6.966 -9.400 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.509 -5.317 -9.862 1.00 0.00 H new ATOM 0 HG SER A 63 -3.700 -6.033 -12.059 1.00 0.00 H new ATOM 915 N GLY A 64 -0.183 -4.391 -11.692 1.00 0.00 N ATOM 916 CA GLY A 64 0.070 -3.282 -12.596 1.00 0.00 C ATOM 917 C GLY A 64 -0.856 -2.108 -12.346 1.00 0.00 C ATOM 918 O GLY A 64 -1.369 -1.918 -11.242 1.00 0.00 O ATOM 0 H GLY A 64 0.650 -4.788 -11.257 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.104 -2.955 -12.485 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.048 -3.622 -13.625 1.00 0.00 H new ATOM 922 N PRO A 65 -1.080 -1.294 -13.388 1.00 0.00 N ATOM 923 CA PRO A 65 -1.950 -0.118 -13.300 1.00 0.00 C ATOM 924 C PRO A 65 -3.421 -0.494 -13.152 1.00 0.00 C ATOM 925 O PRO A 65 -3.852 -1.547 -13.620 1.00 0.00 O ATOM 926 CB PRO A 65 -1.713 0.598 -14.632 1.00 0.00 C ATOM 927 CG PRO A 65 -1.273 -0.476 -15.567 1.00 0.00 C ATOM 928 CD PRO A 65 -0.502 -1.460 -14.732 1.00 0.00 C ATOM 0 HA PRO A 65 -1.724 0.492 -12.426 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -2.622 1.084 -14.987 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -0.954 1.374 -14.535 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -2.129 -0.954 -16.043 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -0.651 -0.069 -16.364 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.623 -2.479 -15.098 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.566 -1.243 -14.740 1.00 0.00 H new ATOM 936 N SER A 66 -4.186 0.373 -12.499 1.00 0.00 N ATOM 937 CA SER A 66 -5.608 0.131 -12.285 1.00 0.00 C ATOM 938 C SER A 66 -6.380 0.238 -13.597 1.00 0.00 C ATOM 939 O SER A 66 -6.951 1.282 -13.911 1.00 0.00 O ATOM 940 CB SER A 66 -6.170 1.124 -11.267 1.00 0.00 C ATOM 941 OG SER A 66 -7.580 1.018 -11.176 1.00 0.00 O ATOM 0 H SER A 66 -3.845 1.251 -12.108 1.00 0.00 H new ATOM 0 HA SER A 66 -5.724 -0.880 -11.896 1.00 0.00 H new ATOM 0 HB2 SER A 66 -5.724 0.939 -10.290 1.00 0.00 H new ATOM 0 HB3 SER A 66 -5.896 2.139 -11.555 1.00 0.00 H new ATOM 0 HG SER A 66 -7.915 1.662 -10.518 1.00 0.00 H new ATOM 947 N SER A 67 -6.390 -0.850 -14.360 1.00 0.00 N ATOM 948 CA SER A 67 -7.089 -0.879 -15.641 1.00 0.00 C ATOM 949 C SER A 67 -8.015 -2.088 -15.728 1.00 0.00 C ATOM 950 O SER A 67 -8.003 -2.957 -14.857 1.00 0.00 O ATOM 951 CB SER A 67 -6.083 -0.908 -16.794 1.00 0.00 C ATOM 952 OG SER A 67 -5.218 0.213 -16.744 1.00 0.00 O ATOM 0 H SER A 67 -5.923 -1.723 -14.114 1.00 0.00 H new ATOM 0 HA SER A 67 -7.693 0.025 -15.718 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.497 -1.826 -16.747 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.615 -0.918 -17.745 1.00 0.00 H new ATOM 0 HG SER A 67 -4.584 0.170 -17.490 1.00 0.00 H new ATOM 958 N GLY A 68 -8.817 -2.137 -16.788 1.00 0.00 N ATOM 959 CA GLY A 68 -9.738 -3.242 -16.971 1.00 0.00 C ATOM 960 C GLY A 68 -11.167 -2.870 -16.627 1.00 0.00 C ATOM 961 O GLY A 68 -11.912 -2.469 -17.521 1.00 0.00 O ATOM 0 H GLY A 68 -8.845 -1.430 -17.523 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -9.693 -3.580 -18.006 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -9.424 -4.079 -16.348 1.00 0.00 H new TER 965 GLY A 68 HETATM 966 ZN ZN A 201 -6.174 -0.557 4.653 1.00 0.00 ZN HETATM 967 ZN ZN A 401 8.274 -1.960 4.972 1.00 0.00 ZN