#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i21 n LYS 2 N 0.00 -1.07 -0.22 0.00 4.81 -1.26 -4.69 118.16 115.73 3i21 n LYS 2 Ca 0.00 1.22 0.17 0.00 -0.87 0.00 0.00 58.31 58.82 3i21 n LYS 2 Cb 0.00 -3.06 0.48 0.00 0.02 0.00 0.00 35.03 32.47 3i21 n LYS 2 CO 0.00 0.00 0.00 1.96 1.17 0.00 0.00 177.40 180.53 3i21 h GLN 3 N 0.90 0.45 -0.24 1.64 7.50 -1.98 1.00 115.11 124.38 3i21 h GLN 3 Ca 0.00 -0.03 0.07 0.00 0.50 0.00 0.00 58.65 59.19 3i21 h GLN 3 Cb 0.30 -0.10 -0.01 0.00 0.05 0.00 0.00 27.48 27.72 3i21 h GLN 3 CO 0.07 0.30 0.21 0.66 -1.50 0.00 0.00 178.83 178.56 3i21 h SER 4 N 0.46 0.00 0.16 1.46 4.64 -2.00 0.39 113.55 118.66 3i21 h SER 4 Ca 0.44 0.00 -0.29 0.00 -0.47 0.00 0.00 61.79 61.47 3i21 h SER 4 Cb 0.99 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.12 3i21 h SER 4 CO -0.17 0.00 -1.24 0.24 -0.87 0.00 0.00 176.83 174.80 3i21 h MET 5 N 0.00 0.56 0.00 4.77 2.86 0.75 -3.23 114.93 120.64 3i21 h MET 5 Ca 0.12 -0.81 -0.02 0.00 -2.06 0.00 0.00 59.70 56.92 3i21 h MET 5 Cb 0.53 0.28 -0.00 0.00 0.06 0.00 0.00 31.60 32.47 3i21 h MET 5 CO -0.00 1.37 -0.10 -0.22 1.06 0.00 0.00 176.91 179.02 3i21 h LYS 6 N 0.14 0.00 0.51 1.72 3.64 -0.40 -2.58 116.57 119.60 3i21 h LYS 6 Ca -0.20 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.17 3i21 h LYS 6 Cb 1.93 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.74 3i21 h LYS 6 CO 0.24 0.10 -0.39 0.00 -2.27 0.00 0.00 179.45 177.13 3i21 h ALA 7 N 1.90 -0.91 -0.76 5.00 0.00 -0.35 -1.70 119.26 122.44 3i21 h ALA 7 Ca -0.00 -0.16 0.17 0.00 0.00 0.00 0.00 54.91 54.91 3i21 h ALA 7 Cb 0.23 0.52 -0.11 0.00 0.00 0.00 0.00 17.79 18.42 3i21 h ALA 7 CO 0.01 -1.04 0.22 -0.09 0.00 0.00 0.00 179.25 178.36 3i21 h ARG 8 N -0.88 0.30 -0.03 0.00 2.43 -1.52 -1.50 114.38 113.18 3i21 h ARG 8 Ca -0.05 -0.02 -0.14 0.00 -0.81 0.00 0.00 59.98 58.96 3i21 h ARG 8 Cb 0.74 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.21 3i21 h ARG 8 CO 0.01 0.20 -0.64 0.93 -1.51 0.00 0.00 179.97 178.96 3i21 h GLU 9 N 0.31 0.10 -0.42 0.20 5.08 -1.49 -3.04 114.58 115.33 3i21 h GLU 9 Ca 0.44 -0.08 0.04 0.00 -1.00 0.00 0.00 59.36 58.75 3i21 h GLU 9 Cb 0.75 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.97 3i21 h GLU 9 CO -0.50 0.71 0.20 0.28 -1.00 0.00 0.00 179.01 178.69 3i21 h VAL 10 N 0.08 0.95 -0.01 3.13 2.07 -0.31 -0.01 116.25 122.15 3i21 h VAL 10 Ca -0.01 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.38 3i21 h VAL 10 Cb 1.14 0.52 -0.00 0.00 -1.52 0.00 0.00 31.29 31.43 3i21 h VAL 10 CO 0.09 0.07 0.01 0.50 0.02 0.00 0.00 177.57 178.27 3i21 h LYS 11 N 0.40 0.00 0.17 1.57 3.64 -1.40 -2.40 116.57 118.54 3i21 h LYS 11 Ca 0.18 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.55 3i21 h LYS 11 Cb 0.10 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.93 3i21 h LYS 11 CO -0.14 0.00 -0.08 0.00 -2.27 0.00 0.00 179.45 176.96 3i21 h ARG 12 N 0.00 -0.22 0.00 1.90 3.08 -0.98 -2.30 114.38 115.87 3i21 h ARG 12 Ca 0.00 0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.06 3i21 h ARG 12 Cb 0.03 0.05 -0.00 0.00 0.08 0.00 0.00 29.97 30.13 3i21 h ARG 12 CO -0.00 0.20 -0.04 0.28 -1.07 0.00 0.00 179.97 179.34 3i21 h VAL 13 N -0.87 0.16 0.16 2.04 2.07 -1.47 -1.73 116.25 116.62 3i21 h VAL 13 Ca -0.02 -0.42 -0.00 0.00 0.82 0.00 0.00 66.70 67.08 3i21 h VAL 13 Cb 0.52 1.35 -0.01 0.00 -1.52 0.00 0.00 31.29 31.63 3i21 h VAL 13 CO 0.04 0.04 -0.13 0.00 0.02 0.00 0.00 177.57 177.54 3i21 h ALA 14 N 1.96 -0.28 0.00 1.67 0.00 -1.32 -1.04 119.26 120.25 3i21 h ALA 14 Ca -0.00 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3i21 h ALA 14 Cb 0.35 0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.31 3i21 h ALA 14 CO 0.01 -0.67 0.00 1.28 0.00 0.00 0.00 179.25 179.86 3i21 n LEU 15 N -5.25 0.53 -1.66 0.00 4.77 -0.67 -3.25 117.00 111.47 3i21 n LEU 15 Ca -0.08 -0.27 0.06 0.00 -0.03 0.00 0.00 56.01 55.69 3i21 n LEU 15 Cb 0.17 -0.27 0.34 0.00 -2.33 0.00 0.00 43.42 41.33 3i21 n LEU 15 CO 0.32 0.13 0.77 0.00 -1.33 0.00 0.00 177.39 177.28 3i21 n ALA 16 N -0.16 3.66 0.00 -1.18 0.00 -0.39 -4.13 120.51 118.30 3i21 n ALA 16 Ca 0.00 -1.60 0.00 0.00 0.00 0.00 0.00 53.44 51.84 3i21 n ALA 16 Cb 0.13 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 18.48 3i21 n ALA 16 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 3i21 n ASP 17 N 0.53 0.00 0.00 0.00 5.75 -1.20 -4.40 116.55 117.23 3i21 n ASP 17 Ca 0.23 0.00 0.05 0.00 -0.01 0.00 0.00 54.79 55.06 3i21 n ASP 17 Cb 1.04 0.06 0.30 0.00 -1.03 0.00 0.00 41.12 41.49 3i21 n ASP 17 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3i21 n LYS 18 N -1.68 0.34 0.00 0.11 5.02 -1.23 -3.41 118.16 117.30 3i21 n LYS 18 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3i21 n LYS 18 Cb 0.00 -1.45 0.00 0.00 -0.02 0.00 0.00 35.03 33.56 3i21 n LYS 18 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3i21 n TYR 19 N -0.95 0.00 -0.74 2.13 4.02 -1.26 -4.92 117.16 115.43 3i21 n TYR 19 Ca 0.07 0.00 -0.18 0.00 -0.01 0.00 0.00 57.90 57.79 3i21 n TYR 19 Cb 0.03 0.39 -0.05 0.00 -0.02 0.00 0.00 39.34 39.70 3i21 n TYR 19 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 3i21 n PHE 20 N -2.41 0.94 0.00 -0.72 3.01 -1.22 -3.96 117.46 113.09 3i21 n PHE 20 Ca 0.00 -1.67 0.00 0.00 1.01 0.00 0.00 57.45 56.79 3i21 n PHE 20 Cb 0.04 -1.54 0.00 0.00 -0.01 0.00 0.00 39.48 37.97 3i21 n PHE 20 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3i21 n ALA 21 N 3.57 0.00 0.56 4.37 0.00 -1.24 -4.51 120.51 123.26 3i21 n ALA 21 Ca 0.41 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.95 3i21 n ALA 21 Cb 0.31 0.00 0.41 0.00 0.00 0.00 0.00 19.45 20.17 3i21 n ALA 21 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3i21 n LYS 22 N 0.00 0.07 0.03 0.00 5.02 -1.26 -1.90 118.16 120.11 3i21 n LYS 22 Ca 0.00 0.25 0.13 0.00 -2.02 0.00 0.00 58.31 56.67 3i21 n LYS 22 Cb 0.00 -1.61 0.35 0.00 -0.02 0.00 0.00 35.03 33.74 3i21 n LYS 22 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 3i21 n ARG 23 N -1.74 0.11 0.00 1.97 1.74 -1.26 0.16 116.66 117.65 3i21 n ARG 23 Ca 0.04 0.05 0.10 0.00 -0.77 0.00 0.00 57.85 57.27 3i21 n ARG 23 Cb 0.23 -1.59 0.56 0.00 -1.02 0.00 0.00 32.46 30.64 3i21 n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3i21 n ALA 24 N -1.63 2.59 -0.14 7.54 0.00 -0.80 -3.85 120.51 124.22 3i21 n ALA 24 Ca 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.37 3i21 n ALA 24 Cb 0.38 -1.31 0.00 0.00 0.00 0.00 0.00 19.45 18.52 3i21 n ALA 24 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 3i21 n GLU 25 N -0.80 2.32 0.38 0.00 -0.00 -0.99 -4.80 120.64 116.75 3i21 n GLU 25 Ca 0.14 0.00 -0.15 0.00 -0.00 0.00 0.00 57.16 57.15 3i21 n GLU 25 Cb 0.07 -0.19 -0.07 0.00 -0.00 0.00 0.00 31.44 31.24 3i21 n GLU 25 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 3i21 h LEU 26 N 0.00 -0.82 -0.73 -1.84 6.46 0.14 -1.69 115.31 116.83 3i21 h LEU 26 Ca 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.79 3i21 h LEU 26 Cb 0.00 0.21 0.00 0.00 -0.73 0.00 0.00 40.66 40.14 3i21 h LEU 26 CO 0.00 -0.57 0.00 2.29 -0.62 0.00 0.00 178.44 179.54 3i21 n LYS 27 N -4.70 0.11 -0.09 1.25 -0.00 -1.26 -2.58 118.16 110.88 3i21 n LYS 27 Ca -0.12 0.50 -0.14 0.00 -0.00 0.00 0.00 58.31 58.55 3i21 n LYS 27 Cb 0.38 -1.77 -0.04 0.00 -0.00 0.00 0.00 35.03 33.60 3i21 n LYS 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3i21 h ALA 28 N 2.14 0.45 -0.00 0.58 0.00 -1.62 0.35 119.26 121.16 3i21 h ALA 28 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 54.91 54.47 3i21 h ALA 28 Cb 0.13 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.83 3i21 h ALA 28 CO 0.00 0.53 0.00 0.82 0.00 0.00 0.00 179.25 180.60 3i21 h ILE 29 N 0.54 0.96 -0.40 0.00 2.04 -1.19 0.80 117.51 120.26 3i21 h ILE 29 Ca 0.04 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.90 3i21 h ILE 29 Cb 0.95 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 38.03 3i21 h ILE 29 CO 0.09 0.00 0.00 -0.38 0.00 0.00 0.00 178.15 177.86 3i21 n ILE 30 N -4.48 0.53 0.00 -0.67 2.08 -0.45 -3.75 119.36 112.61 3i21 n ILE 30 Ca -0.03 -0.57 0.00 0.00 0.56 0.00 0.00 62.75 62.71 3i21 n ILE 30 Cb 0.09 0.37 0.00 0.00 -0.75 0.00 0.00 39.64 39.35 3i21 n ILE 30 CO 0.00 0.00 0.00 -1.20 0.56 0.00 0.00 176.55 175.91 3i21 n SER 31 N 0.79 3.82 -4.52 4.38 7.64 0.11 -2.39 113.62 123.45 3i21 n SER 31 Ca 0.16 0.00 -0.28 0.00 1.01 0.00 0.00 58.87 59.75 3i21 n SER 31 Cb 0.39 0.35 0.13 0.00 -1.01 0.00 0.00 64.21 64.08 3i21 n SER 31 CO 0.00 0.00 0.00 1.51 -3.01 0.00 0.00 175.04 173.54 3i21 s ASP 32 N -2.68 3.87 -1.08 6.43 3.84 0.26 -4.91 116.67 122.41 3i21 s ASP 32 Ca 0.00 0.38 -0.23 0.00 -0.00 0.00 0.00 52.55 52.70 3i21 s ASP 32 Cb 0.00 -0.67 -0.02 0.00 -1.38 0.00 0.00 42.92 40.85 3i21 s ASP 32 CO 0.00 -2.25 1.81 -0.69 -0.00 0.00 0.00 175.17 174.04 3i21 s VAL 33 N -3.64 3.69 0.00 2.11 1.01 -1.26 -4.30 120.40 118.00 3i21 s VAL 33 Ca 0.68 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.79 3i21 s VAL 33 Cb -0.07 -4.59 0.00 0.00 0.00 0.00 0.00 36.38 31.72 3i21 s VAL 33 CO 0.50 -1.34 0.00 -3.20 0.00 0.00 0.00 175.10 171.06 3i21 n ASN 34 N 12.13 0.00 0.00 3.32 5.15 -1.26 -5.19 115.26 129.41 3i21 n ASN 34 Ca 0.42 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 54.40 3i21 n ASN 34 Cb 0.47 0.30 0.00 0.00 -0.53 0.00 0.00 39.78 40.02 3i21 n ASN 34 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 3i21 n ARG 40 N -2.12 0.00 -3.61 1.20 1.74 -1.25 -5.16 116.66 107.47 3i21 n ARG 40 Ca 0.00 0.00 -0.00 0.00 -0.77 0.00 0.00 57.85 57.08 3i21 n ARG 40 Cb 0.00 0.00 -0.06 0.00 -1.02 0.00 0.00 32.46 31.38 3i21 n ARG 40 CO 0.00 0.00 0.00 -0.46 -1.52 0.00 0.00 177.63 175.65 3i21 s TRP 41 N -2.00 -0.40 0.08 -1.55 -0.00 -1.01 -4.95 118.94 109.11 3i21 s TRP 41 Ca 0.00 0.79 -0.28 0.00 -0.00 0.00 0.00 56.10 56.61 3i21 s TRP 41 Cb 0.00 0.24 -0.12 0.00 -0.00 0.00 0.00 33.47 33.59 3i21 s TRP 41 CO 0.00 -0.20 1.44 -0.97 -0.00 0.00 0.00 176.95 177.22 3i21 h ASN 42 N 5.93 -1.23 0.00 5.86 -1.24 -1.98 -2.75 115.58 120.17 3i21 h ASN 42 Ca -0.26 0.12 0.00 0.00 0.71 0.00 0.00 56.30 56.87 3i21 h ASN 42 Cb 1.17 0.44 0.00 0.00 0.73 0.00 0.00 38.32 40.66 3i21 h ASN 42 CO 0.19 -0.47 0.07 0.00 -1.29 0.00 0.00 177.43 175.93 3i21 n ALA 43 N -2.79 0.90 -0.07 1.57 0.00 -1.26 -2.02 120.51 116.84 3i21 n ALA 43 Ca -0.08 0.10 -0.16 0.00 0.00 0.00 0.00 53.44 53.30 3i21 n ALA 43 Cb 0.34 -1.03 -0.14 0.00 0.00 0.00 0.00 19.45 18.62 3i21 n ALA 43 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3i21 n VAL 44 N -1.85 1.57 -0.87 0.00 0.31 -1.05 -4.44 118.33 112.00 3i21 n VAL 44 Ca -0.01 -0.69 -0.13 0.00 -0.01 0.00 0.00 64.34 63.50 3i21 n VAL 44 Cb 0.09 -1.24 -0.00 0.00 -0.91 0.00 0.00 33.84 31.78 3i21 n VAL 44 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3i21 n LEU 45 N -3.18 6.08 0.00 7.52 4.77 -0.86 -3.40 117.00 127.94 3i21 n LEU 45 Ca -0.35 -3.15 0.00 0.00 -0.03 0.00 0.00 56.01 52.48 3i21 n LEU 45 Cb 1.05 -1.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.01 3i21 n LEU 45 CO 0.37 1.27 -0.37 0.29 -1.33 0.00 0.00 177.39 177.62 3i21 n LYS 46 N 0.89 0.79 -0.24 3.23 4.76 -1.26 -4.73 118.16 121.60 3i21 n LYS 46 Ca 0.25 0.00 0.03 0.00 -2.87 0.00 0.00 58.31 55.72 3i21 n LYS 46 Cb 0.58 -0.87 0.15 0.00 -1.84 0.00 0.00 35.03 33.05 3i21 n LYS 46 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 3i21 h LEU 47 N 0.00 0.34 -1.87 -0.35 5.85 -1.83 -0.34 115.31 117.12 3i21 h LEU 47 Ca 0.00 0.08 0.53 0.00 0.84 0.00 0.00 57.88 59.33 3i21 h LEU 47 Cb 0.75 0.04 -0.09 0.00 0.37 0.00 0.00 40.66 41.73 3i21 h LEU 47 CO 0.00 0.17 1.26 -0.61 -0.34 0.00 0.00 178.44 178.92 3i21 h GLN 48 N 0.50 0.01 -4.21 1.25 5.75 -1.85 -2.23 115.11 114.32 3i21 h GLN 48 Ca 0.37 -0.00 -0.64 0.00 -0.15 0.00 0.00 58.65 58.23 3i21 h GLN 48 Cb 0.47 -0.00 0.03 0.00 1.07 0.00 0.00 27.48 29.04 3i21 h GLN 48 CO -0.33 0.01 2.57 2.41 -2.65 0.00 0.00 178.83 180.84 3i21 n THR 49 N -4.13 2.32 -0.02 2.39 -1.04 -0.14 -4.46 114.28 109.21 3i21 n THR 49 Ca 0.42 -1.92 -0.04 0.00 -2.04 0.00 0.00 64.05 60.46 3i21 n THR 49 Cb 1.85 -2.37 -0.01 0.00 -1.82 0.00 0.00 70.33 67.97 3i21 n THR 49 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 3i21 n LEU 50 N 6.70 1.42 0.00 -4.42 4.77 -0.84 -5.07 117.00 119.55 3i21 n LEU 50 Ca 0.50 0.22 0.00 0.00 -0.03 0.00 0.00 56.01 56.70 3i21 n LEU 50 Cb 0.37 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 3i21 n LEU 50 CO 0.97 -0.49 0.00 -2.65 -1.33 0.00 0.00 177.39 173.88 3i21 n PRO 51 N -3.88 3.03 -0.42 3.23 -0.02 -1.26 -5.05 135.00 130.64 3i21 n PRO 51 Ca -0.07 0.00 -0.01 0.00 -2.02 0.00 0.00 63.50 61.40 3i21 n PRO 51 Cb 0.26 0.00 -0.01 0.00 -0.02 0.00 0.00 33.50 33.73 3i21 n PRO 51 CO 0.00 0.00 0.00 -2.13 1.98 0.00 0.00 175.50 175.35 3i21 n ARG 52 N 0.00 0.00 -0.59 -0.52 3.00 -1.26 -4.96 116.66 112.34 3i21 n ARG 52 Ca 0.00 -0.16 -0.01 0.00 -0.00 0.00 0.00 57.85 57.68 3i21 n ARG 52 Cb 0.00 0.27 -0.01 0.00 0.00 0.00 0.00 32.46 32.73 3i21 n ARG 52 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3i21 n ASP 53 N 0.00 -0.08 -4.09 6.15 8.00 -1.26 -5.09 116.55 120.18 3i21 n ASP 53 Ca -0.04 -1.33 -0.32 0.00 0.71 0.00 0.00 54.79 53.80 3i21 n ASP 53 Cb 0.27 -0.02 -0.16 0.00 -0.02 0.00 0.00 41.12 41.20 3i21 n ASP 53 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 3i21 s SER 54 N -0.37 3.75 0.00 -2.24 1.04 -1.26 -4.27 113.70 110.35 3i21 s SER 54 Ca 0.01 -1.00 0.00 0.00 0.48 0.00 0.00 55.95 55.44 3i21 s SER 54 Cb 0.01 -1.50 0.00 0.00 0.10 0.00 0.00 66.02 64.63 3i21 s SER 54 CO -0.01 -0.09 0.00 -0.24 0.98 0.00 0.00 173.24 173.88 3i21 n SER 55 N 4.54 0.00 0.03 7.02 2.88 -1.26 -4.93 113.62 121.89 3i21 n SER 55 Ca -0.18 0.00 0.22 0.00 -1.33 0.00 0.00 58.87 57.58 3i21 n SER 55 Cb 0.46 0.00 0.73 0.00 -0.75 0.00 0.00 64.21 64.65 3i21 n SER 55 CO 0.00 0.00 0.00 1.55 -1.23 0.00 0.00 175.04 175.36 3i21 h PRO 56 N 0.00 0.00 0.14 -1.46 0.13 -1.95 -0.99 132.00 127.86 3i21 h PRO 56 Ca 0.00 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.12 3i21 h PRO 56 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 3i21 h PRO 56 CO 0.00 0.00 -0.07 0.77 -0.23 0.00 0.00 178.00 178.47 3i21 h SER 57 N 0.00 -0.16 0.00 1.44 0.02 -2.02 -3.29 113.55 109.54 3i21 h SER 57 Ca 0.24 -0.40 0.00 0.00 -0.84 0.00 0.00 61.79 60.80 3i21 h SER 57 Cb 1.17 0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.75 3i21 h SER 57 CO -0.00 0.41 0.00 -2.11 -1.14 0.00 0.00 176.83 173.99 3i21 n ARG 58 N -4.90 0.93 -4.29 3.45 1.85 -0.43 -4.62 116.66 108.65 3i21 n ARG 58 Ca -0.08 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.45 3i21 n ARG 58 Cb 0.27 -1.11 -0.09 0.00 -1.05 0.00 0.00 32.46 30.48 3i21 n ARG 58 CO 0.00 0.00 0.00 -0.65 -0.01 0.00 0.00 177.63 176.97 3i21 s GLN 59 N -1.77 2.69 0.00 2.89 -0.21 -0.89 -4.91 119.66 117.46 3i21 s GLN 59 Ca 0.00 -0.67 0.00 0.00 0.02 0.00 0.00 55.36 54.71 3i21 s GLN 59 Cb 0.00 -2.61 0.00 0.00 1.00 0.00 0.00 33.01 31.40 3i21 s GLN 59 CO 0.00 0.61 0.00 -2.13 -2.12 0.00 0.00 175.29 171.65 3i21 n ARG 60 N 1.29 3.92 0.06 2.91 0.63 -1.26 -4.96 116.66 119.25 3i21 n ARG 60 Ca -0.14 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.79 3i21 n ARG 60 Cb 0.52 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.43 3i21 n ARG 60 CO 0.00 0.00 0.00 0.09 -2.51 0.00 0.00 177.63 175.21 3i21 n ASN 61 N 0.00 0.75 -1.32 6.15 4.13 -1.26 -5.13 115.26 118.57 3i21 n ASN 61 Ca 0.00 0.18 0.18 0.00 1.68 0.00 0.00 54.58 56.62 3i21 n ASN 61 Cb 0.00 -0.17 -0.05 0.00 -1.54 0.00 0.00 39.78 38.03 3i21 n ASN 61 CO 0.00 0.00 0.00 0.54 0.28 0.00 0.00 177.26 178.08 3i21 n ARG 62 N -3.42 -2.68 -3.18 3.52 1.74 -1.24 -4.74 116.66 106.67 3i21 n ARG 62 Ca 0.00 1.79 -0.39 0.00 -0.77 0.00 0.00 57.85 58.48 3i21 n ARG 62 Cb 0.06 -3.26 -0.06 0.00 -1.02 0.00 0.00 32.46 28.18 3i21 n ARG 62 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3i21 n ARG 64 N 2.38 2.04 0.01 0.00 1.74 -0.29 -1.62 116.66 120.92 3i21 n ARG 64 Ca -0.07 -1.61 -0.03 0.00 -0.77 0.00 0.00 57.85 55.37 3i21 n ARG 64 Cb 0.51 -1.35 -0.01 0.00 -1.02 0.00 0.00 32.46 30.58 3i21 n ARG 64 CO 0.00 0.00 0.00 0.94 -1.52 0.00 0.00 177.63 177.05 3i21 n GLN 65 N 0.81 0.11 -0.09 5.56 -0.06 -1.26 -4.91 117.38 117.54 3i21 n GLN 65 Ca 0.15 0.04 -0.13 0.00 -2.00 0.00 0.00 57.00 55.07 3i21 n GLN 65 Cb 0.38 -0.69 -0.06 0.00 -4.06 0.00 0.00 30.24 25.81 3i21 n GLN 65 CO 0.00 0.00 0.00 0.25 -0.20 0.00 0.00 177.06 177.11 3i21 n THR 66 N -3.59 1.47 0.00 1.69 -2.24 -1.26 -5.04 114.28 105.32 3i21 n THR 66 Ca -0.05 0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.82 3i21 n THR 66 Cb 0.22 -2.23 0.00 0.00 -2.10 0.00 0.00 70.33 66.22 3i21 n THR 66 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i21 n GLY 67 N 1.52 1.72 3.73 3.38 0.00 -0.64 -4.78 105.19 110.13 3i21 n GLY 67 Ca -0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.41 3i21 n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i21 n ARG 68 N -0.66 2.59 -0.02 1.61 0.63 -1.26 -4.29 116.66 115.26 3i21 n ARG 68 Ca 0.00 0.92 -0.09 0.00 -0.92 0.00 0.00 57.85 57.76 3i21 n ARG 68 Cb 0.00 -2.68 -0.02 0.00 0.45 0.00 0.00 32.46 30.21 3i21 n ARG 68 CO 0.00 0.00 0.00 -1.00 -2.51 0.00 0.00 177.63 174.12 3i21 h PRO 69 N 4.59 -0.22 -4.90 -0.14 0.13 -1.94 -1.66 132.00 127.85 3i21 h PRO 69 Ca -0.47 0.02 -0.33 0.00 -0.87 0.00 0.00 66.00 64.34 3i21 h PRO 69 Cb 1.23 0.05 -0.14 0.00 0.13 0.00 0.00 31.00 32.27 3i21 h PRO 69 CO 0.78 -0.15 -0.64 -3.38 -0.23 0.00 0.00 178.00 174.37 3i21 s HIS 70 N -6.11 1.42 0.00 1.56 -3.43 -1.26 -3.58 115.29 103.88 3i21 s HIS 70 Ca -0.15 -1.05 0.00 0.00 -0.80 0.00 0.00 55.06 53.06 3i21 s HIS 70 Cb 0.11 -0.82 0.00 0.00 -1.43 0.00 0.00 32.58 30.44 3i21 s HIS 70 CO 0.68 -0.21 0.00 0.41 -2.00 0.00 0.00 174.74 173.62 3i21 n GLY 71 N -0.37 1.17 4.02 -1.38 0.00 -1.26 -4.95 105.19 102.42 3i21 n GLY 71 Ca -0.04 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.79 3i21 n GLY 71 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3i21 s PHE 72 N -2.00 1.96 -0.07 1.61 -0.71 -1.26 -0.90 117.98 116.60 3i21 s PHE 72 Ca 0.00 -0.53 0.01 0.00 -1.04 0.00 0.00 56.93 55.37 3i21 s PHE 72 Cb 0.00 -2.38 0.02 0.00 -1.21 0.00 0.00 43.02 39.45 3i21 s PHE 72 CO 0.00 -0.96 -0.10 -0.51 -1.34 0.00 0.00 175.22 172.31 3i21 s LEU 73 N -4.62 1.49 0.27 -1.99 1.43 -0.47 -4.89 118.68 109.91 3i21 s LEU 73 Ca 0.60 -0.28 0.00 0.00 -1.03 0.00 0.00 54.13 53.42 3i21 s LEU 73 Cb -0.07 -0.78 0.54 0.00 0.03 0.00 0.00 46.19 45.91 3i21 s LEU 73 CO 0.38 -0.01 1.81 0.03 0.23 0.00 0.00 176.35 178.78 3i21 h ARG 74 N 7.29 0.85 -0.48 1.70 3.08 -1.98 1.19 114.38 126.04 3i21 h ARG 74 Ca -0.31 -0.05 0.00 0.00 0.07 0.00 0.00 59.98 59.68 3i21 h ARG 74 Cb 1.17 -0.19 0.00 0.00 0.08 0.00 0.00 29.97 31.03 3i21 h ARG 74 CO 0.46 0.56 0.00 1.17 -1.07 0.00 0.00 179.97 181.09 3i21 n LYS 75 N -4.70 0.87 0.00 0.04 3.00 -1.26 -3.91 118.16 112.20 3i21 n LYS 75 Ca 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.49 3i21 n LYS 75 Cb 0.38 -1.24 0.00 0.00 0.00 0.00 0.00 35.03 34.16 3i21 n LYS 75 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.40 178.59 3i21 n PHE 76 N -0.18 -0.61 -0.81 5.64 3.01 -0.34 -5.03 117.46 119.14 3i21 n PHE 76 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.46 3i21 n PHE 76 Cb 0.12 0.26 0.00 0.00 -0.01 0.00 0.00 39.48 39.85 3i21 n PHE 76 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3i21 n GLY 77 N 0.10 0.55 3.12 1.37 0.00 0.40 -5.00 105.19 105.71 3i21 n GLY 77 Ca 0.00 -0.82 -0.09 0.00 0.00 0.00 0.00 46.02 45.11 3i21 n GLY 77 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i21 s LEU 78 N 0.00 1.85 0.62 0.99 1.02 -1.25 -1.14 118.68 120.78 3i21 s LEU 78 Ca 0.00 -0.59 -0.13 0.00 0.02 0.00 0.00 54.13 53.43 3i21 s LEU 78 Cb 0.00 0.58 -0.03 0.00 0.02 0.00 0.00 46.19 46.76 3i21 s LEU 78 CO 0.00 -0.53 1.04 -0.44 0.02 0.00 0.00 176.35 176.44 3i21 s SER 79 N -2.24 5.91 0.17 2.29 0.01 -1.26 -1.37 113.70 117.22 3i21 s SER 79 Ca -0.03 1.62 -0.15 0.00 1.31 0.00 0.00 55.95 58.70 3i21 s SER 79 Cb -0.00 -2.50 0.12 0.00 0.21 0.00 0.00 66.02 63.85 3i21 s SER 79 CO -0.05 -1.08 1.73 0.08 0.41 0.00 0.00 173.24 174.33 3i21 h ARG 80 N -0.02 0.25 0.00 12.44 0.11 -1.37 1.76 114.38 127.55 3i21 h ARG 80 Ca -0.45 -0.01 0.00 0.00 0.10 0.00 0.00 59.98 59.61 3i21 h ARG 80 Cb 1.20 -0.06 0.00 0.00 1.11 0.00 0.00 29.97 32.23 3i21 h ARG 80 CO 0.59 0.16 0.03 0.44 0.10 0.00 0.00 179.97 181.30 3i21 n ILE 81 N -5.06 0.99 -0.02 0.08 -6.64 -1.26 -0.99 119.36 106.46 3i21 n ILE 81 Ca 0.03 0.28 -0.03 0.00 -1.77 0.00 0.00 62.75 61.26 3i21 n ILE 81 Cb 0.18 -1.28 -0.02 0.00 -1.44 0.00 0.00 39.64 37.08 3i21 n ILE 81 CO 0.00 0.00 0.00 0.29 -1.77 0.00 0.00 176.55 175.07 3i21 n LYS 82 N -1.22 0.25 0.15 6.28 4.76 0.17 -4.45 118.16 124.09 3i21 n LYS 82 Ca 0.00 0.02 -0.15 0.00 -2.87 0.00 0.00 58.31 55.31 3i21 n LYS 82 Cb 0.03 -1.09 -0.09 0.00 -1.84 0.00 0.00 35.03 32.05 3i21 n LYS 82 CO 0.00 0.00 0.00 0.28 -1.37 0.00 0.00 177.40 176.31 3i21 h VAL 83 N 0.00 0.00 -0.03 -0.18 2.07 0.42 -2.75 116.25 115.77 3i21 h VAL 83 Ca -0.10 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.46 3i21 h VAL 83 Cb 1.16 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.87 3i21 h VAL 83 CO -0.01 0.00 -0.30 -0.09 0.02 0.00 0.00 177.57 177.18 3i21 h ARG 84 N -0.74 -0.42 -1.60 1.57 2.43 -1.54 0.55 114.38 114.63 3i21 h ARG 84 Ca -0.02 0.03 0.50 0.00 -0.81 0.00 0.00 59.98 59.68 3i21 h ARG 84 Cb 0.71 0.09 -0.11 0.00 -0.42 0.00 0.00 29.97 30.24 3i21 h ARG 84 CO -0.19 -0.28 1.09 1.49 -1.51 0.00 0.00 179.97 180.57 3i21 h GLU 85 N -0.43 0.02 0.00 0.20 4.81 -1.69 0.15 114.58 117.63 3i21 h GLU 85 Ca 0.07 -0.00 -0.18 0.00 -0.13 0.00 0.00 59.36 59.12 3i21 h GLU 85 Cb 0.53 -0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.88 3i21 h GLU 85 CO -0.28 0.01 -1.70 0.00 -0.73 0.00 0.00 179.01 176.32 3i21 n ALA 86 N -2.69 1.78 0.26 2.92 0.00 -0.91 -4.40 120.51 117.48 3i21 n ALA 86 Ca 0.41 -0.66 0.13 0.00 0.00 0.00 0.00 53.44 53.32 3i21 n ALA 86 Cb 1.71 0.01 0.70 0.00 0.00 0.00 0.00 19.45 21.87 3i21 n ALA 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i21 h ALA 87 N 0.54 1.19 -0.00 0.00 0.00 0.29 0.24 119.26 121.52 3i21 h ALA 87 Ca -0.26 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.65 3i21 h ALA 87 Cb 1.57 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.36 3i21 h ALA 87 CO 0.01 -0.19 -0.18 -1.33 0.00 0.00 0.00 179.25 177.56 3i21 n MET 88 N -2.56 0.26 -1.12 0.00 2.81 -0.74 -3.90 117.12 111.87 3i21 n MET 88 Ca -0.02 -0.09 -0.00 0.00 -1.81 0.00 0.00 57.70 55.78 3i21 n MET 88 Cb 0.26 -1.50 0.14 0.00 -0.71 0.00 0.00 33.22 31.41 3i21 n MET 88 CO 0.00 0.00 0.00 2.89 1.51 0.00 0.00 175.97 180.37 3i21 n ARG 89 N -1.29 1.74 -0.74 0.03 1.85 0.83 -4.93 116.66 114.15 3i21 n ARG 89 Ca 0.09 -3.28 0.00 0.00 -1.00 0.00 0.00 57.85 53.66 3i21 n ARG 89 Cb 0.31 -1.49 0.00 0.00 -1.05 0.00 0.00 32.46 30.23 3i21 n ARG 89 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3i21 n GLY 90 N -0.76 0.18 0.15 2.89 0.00 -1.24 -4.78 105.19 101.62 3i21 n GLY 90 Ca 0.21 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.33 3i21 n GLY 90 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3i21 n GLU 91 N -1.31 0.12 -3.89 1.61 -0.58 -1.17 -4.18 120.64 111.24 3i21 n GLU 91 Ca 0.00 0.61 -0.29 0.00 -0.42 0.00 0.00 57.16 57.07 3i21 n GLU 91 Cb 0.13 -1.95 -0.16 0.00 -0.57 0.00 0.00 31.44 28.89 3i21 n GLU 91 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 3i21 s ILE 92 N -3.47 1.16 0.04 -3.67 1.01 -1.26 -4.96 121.20 110.04 3i21 s ILE 92 Ca -0.02 -0.72 -0.37 0.00 0.00 0.00 0.00 60.65 59.54 3i21 s ILE 92 Cb 0.05 -1.36 -0.17 0.00 0.01 0.00 0.00 42.46 41.00 3i21 s ILE 92 CO 0.17 0.09 1.36 -2.65 0.00 0.00 0.00 174.94 173.91 3i21 n PRO 93 N 4.85 1.05 0.00 2.79 -0.02 -1.26 -2.74 135.00 139.67 3i21 n PRO 93 Ca -0.12 0.38 0.00 0.00 -2.02 0.00 0.00 63.50 61.74 3i21 n PRO 93 Cb 0.47 -2.01 0.00 0.00 -0.02 0.00 0.00 33.50 31.94 3i21 n PRO 93 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i21 n GLY 94 N 2.62 1.25 2.04 -1.23 0.00 -1.26 -4.90 105.19 103.71 3i21 n GLY 94 Ca 0.19 -0.02 -0.13 0.00 0.00 0.00 0.00 46.02 46.06 3i21 n GLY 94 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3i21 n LEU 95 N 0.00 -0.82 0.00 0.99 7.94 -1.11 -4.90 117.00 119.10 3i21 n LEU 95 Ca 0.00 -0.30 -0.07 0.00 -1.11 0.00 0.00 56.01 54.52 3i21 n LEU 95 Cb 0.00 -0.32 0.01 0.00 0.53 0.00 0.00 43.42 43.64 3i21 n LEU 95 CO 0.00 -0.82 0.04 2.29 -1.11 0.00 0.00 177.39 177.79 3i21 n LYS 96 N 3.26 1.17 -2.99 1.96 0.00 -1.26 -4.90 118.16 115.39 3i21 n LYS 96 Ca 0.40 -0.98 -0.33 0.00 -0.00 0.00 0.00 58.31 57.39 3i21 n LYS 96 Cb 0.08 0.06 -0.06 0.00 -0.00 0.00 0.00 35.03 35.11 3i21 n LYS 96 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.40 177.55 3i21 s LYS 97 N -2.68 4.14 0.37 -1.58 1.02 -1.26 -5.07 119.74 114.68 3i21 s LYS 97 Ca 0.11 0.90 -0.05 0.00 0.02 0.00 0.00 55.97 56.95 3i21 s LYS 97 Cb -0.01 -2.39 0.08 0.00 -0.52 0.00 0.00 37.83 34.99 3i21 s LYS 97 CO 0.07 0.11 0.51 0.00 -0.92 0.00 0.00 175.35 175.12 3i21 n ALA 98 N -0.34 -0.46 -1.53 5.17 0.00 -1.26 -5.04 120.51 117.06 3i21 n ALA 98 Ca 0.04 -0.72 0.00 0.00 0.00 0.00 0.00 53.44 52.77 3i21 n ALA 98 Cb 0.53 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.98 3i21 n ALA 98 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3i21 n SER 99 N -3.26 0.00 0.00 0.00 7.64 -1.26 -5.34 113.62 111.40 3i21 n SER 99 Ca 0.07 -0.58 0.00 0.00 1.01 0.00 0.00 58.87 59.37 3i21 n SER 99 Cb 0.23 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.43 3i21 n SER 99 CO 0.00 0.00 0.00 -2.67 -3.01 0.00 0.00 175.04 169.36