#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kk4 s ASN -1 N 0.00 0.38 -0.82 4.04 2.20 -1.26 -5.07 114.94 114.41 3kk4 s ASN -1 Ca 0.00 -1.23 -0.28 0.00 -0.94 0.00 0.00 52.86 50.41 3kk4 s ASN -1 Cb 0.00 0.72 -0.27 0.00 -2.00 0.00 0.00 41.25 39.71 3kk4 s ASN -1 CO 0.00 -1.42 1.98 0.00 -2.94 0.00 0.00 177.10 174.72 3kk4 n ALA 0 N -0.52 0.45 0.00 3.54 0.00 -1.26 -4.66 120.51 118.05 3kk4 n ALA 0 Ca -0.03 -2.39 0.00 0.00 0.00 0.00 0.00 53.44 51.02 3kk4 n ALA 0 Cb 0.61 -3.46 0.00 0.00 0.00 0.00 0.00 19.45 16.60 3kk4 n ALA 0 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3kk4 n GLU 3 N 8.10 0.00 -0.10 0.00 4.07 -1.26 -4.60 120.64 126.85 3kk4 n GLU 3 Ca 0.43 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 57.40 3kk4 n GLU 3 Cb 0.46 0.00 -0.04 0.00 -0.06 0.00 0.00 31.44 31.80 3kk4 n GLU 3 CO 0.00 0.00 0.00 0.82 -0.06 0.00 0.00 177.13 177.89 3kk4 h ILE 4 N 0.00 1.30 0.18 6.31 2.04 -1.96 -3.08 117.51 122.30 3kk4 h ILE 4 Ca 0.00 -1.37 -0.34 0.00 1.00 0.00 0.00 64.86 64.14 3kk4 h ILE 4 Cb 0.00 1.52 0.01 0.00 -0.74 0.00 0.00 36.82 37.61 3kk4 h ILE 4 CO 0.00 0.44 -1.70 -0.26 0.00 0.00 0.00 178.15 176.63 3kk4 h PHE 5 N 0.43 0.70 -0.16 1.37 -1.00 -1.97 -3.34 116.94 112.98 3kk4 h PHE 5 Ca 0.06 -0.51 -0.08 0.00 2.81 0.00 0.00 57.97 60.24 3kk4 h PHE 5 Cb 0.78 -0.03 -0.01 0.00 3.61 0.00 0.00 35.95 40.30 3kk4 h PHE 5 CO 0.07 1.66 -0.26 0.82 -1.61 0.00 0.00 178.31 179.00 3kk4 h ILE 6 N 0.06 1.25 -0.24 -0.55 1.08 -1.97 -3.16 117.51 113.98 3kk4 h ILE 6 Ca -0.34 -1.17 -0.15 0.00 -0.39 0.00 0.00 64.86 62.82 3kk4 h ILE 6 Cb 2.06 1.41 -0.07 0.00 -3.07 0.00 0.00 36.82 37.15 3kk4 h ILE 6 CO 0.17 0.36 0.19 0.54 -0.69 0.00 0.00 178.15 178.72 3kk4 n ARG 7 N -4.15 1.37 -1.76 2.37 1.74 -1.16 -4.88 116.66 110.19 3kk4 n ARG 7 Ca -0.01 -0.77 -0.37 0.00 -0.77 0.00 0.00 57.85 55.93 3kk4 n ARG 7 Cb 0.38 -1.30 0.06 0.00 -1.02 0.00 0.00 32.46 30.57 3kk4 n ARG 7 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kk4 s ALA 8 N -0.88 2.55 0.14 7.54 0.00 -1.20 -4.97 121.76 124.95 3kk4 s ALA 8 Ca 0.15 1.26 -0.31 0.00 0.00 0.00 0.00 51.96 53.06 3kk4 s ALA 8 Cb 0.12 -3.56 -0.09 0.00 0.00 0.00 0.00 23.12 19.59 3kk4 s ALA 8 CO 0.01 -1.51 1.46 1.21 0.00 0.00 0.00 175.76 176.93 3kk4 s ASN 9 N -1.23 6.73 0.22 0.00 3.84 -1.26 -4.91 114.94 118.33 3kk4 s ASN 9 Ca 0.78 2.45 -0.09 0.00 0.21 0.00 0.00 52.86 56.22 3kk4 s ASN 9 Cb -0.39 -2.59 0.18 0.00 -0.55 0.00 0.00 41.25 37.91 3kk4 s ASN 9 CO 0.43 -0.72 1.89 -0.61 -2.79 0.00 0.00 177.10 175.30 3kk4 h GLN 10 N 6.70 1.09 0.00 0.43 4.15 -1.95 -1.53 115.11 124.00 3kk4 h GLN 10 Ca -0.42 -0.07 -0.02 0.00 0.77 0.00 0.00 58.65 58.90 3kk4 h GLN 10 Cb 1.21 -0.24 -0.00 0.00 0.21 0.00 0.00 27.48 28.65 3kk4 h GLN 10 CO 0.88 0.74 -0.09 -0.09 -1.93 0.00 0.00 178.83 178.34 3kk4 h ARG 11 N 1.12 0.00 -0.03 1.69 2.43 -1.96 -2.95 114.38 114.67 3kk4 h ARG 11 Ca 0.30 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.48 3kk4 h ARG 11 Cb -0.11 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.44 3kk4 h ARG 11 CO -0.06 0.09 0.06 0.66 -1.51 0.00 0.00 179.97 179.20 3kk4 h SER 12 N 0.00 0.00 -0.17 -3.80 4.64 -1.66 -1.74 113.55 110.81 3kk4 h SER 12 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3kk4 h SER 12 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 3kk4 h SER 12 CO 0.01 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.97 3kk4 n TYR 13 N -3.52 0.40 -2.39 4.77 0.18 -1.12 -0.97 117.16 114.51 3kk4 n TYR 13 Ca -0.02 -0.71 -0.33 0.00 1.88 0.00 0.00 57.90 58.72 3kk4 n TYR 13 Cb 0.14 -0.14 -0.02 0.00 -0.38 0.00 0.00 39.34 38.94 3kk4 n TYR 13 CO 0.00 0.00 0.00 -1.54 -2.08 0.00 0.00 176.86 173.24 3kk4 s SER 14 N -1.65 6.23 -0.19 9.48 1.04 -0.65 -4.83 113.70 123.13 3kk4 s SER 14 Ca 0.25 1.84 -0.08 0.00 0.48 0.00 0.00 55.95 58.44 3kk4 s SER 14 Cb 0.19 -2.54 -0.04 0.00 0.10 0.00 0.00 66.02 63.72 3kk4 s SER 14 CO 0.08 -0.86 0.09 -0.69 0.98 0.00 0.00 173.24 172.83 3kk4 s VAL 15 N -2.21 5.02 -0.03 5.02 1.01 -1.26 -0.80 120.40 127.15 3kk4 s VAL 15 Ca 0.65 0.05 0.07 0.00 0.00 0.00 0.00 61.98 62.75 3kk4 s VAL 15 Cb -0.15 -3.27 -0.02 0.00 0.00 0.00 0.00 36.38 32.94 3kk4 s VAL 15 CO 0.26 0.45 -0.25 -1.58 0.00 0.00 0.00 175.10 173.98 3kk4 s GLN 16 N 0.37 2.22 -0.06 2.72 0.74 0.27 -4.92 119.66 121.00 3kk4 s GLN 16 Ca 0.05 -0.91 -0.16 0.00 0.05 0.00 0.00 55.36 54.39 3kk4 s GLN 16 Cb -0.12 -2.08 -0.05 0.00 1.10 0.00 0.00 33.01 31.86 3kk4 s GLN 16 CO -0.01 0.53 0.41 0.00 -0.55 0.00 0.00 175.29 175.67 3kk4 s ALA 17 N -0.52 3.61 0.06 1.58 0.00 -1.26 -1.67 121.76 123.56 3kk4 s ALA 17 Ca 0.07 -0.25 0.05 0.00 0.00 0.00 0.00 51.96 51.83 3kk4 s ALA 17 Cb -0.11 -2.47 -0.03 0.00 0.00 0.00 0.00 23.12 20.52 3kk4 s ALA 17 CO 0.00 0.26 -0.14 1.03 0.00 0.00 0.00 175.76 176.92 3kk4 s ARG 18 N -0.28 0.84 -0.09 0.00 0.52 -0.32 -5.00 118.95 114.61 3kk4 s ARG 18 Ca 0.23 -0.87 -0.11 0.00 -0.52 0.00 0.00 55.73 54.46 3kk4 s ARG 18 Cb -0.16 -0.84 -0.05 0.00 0.52 0.00 0.00 34.95 34.43 3kk4 s ARG 18 CO 0.11 0.19 0.26 -1.54 0.02 0.00 0.00 175.30 174.34 3kk4 s SER 19 N -1.52 6.52 0.03 0.23 1.04 -1.26 -2.32 113.70 116.42 3kk4 s SER 19 Ca -0.01 0.62 0.00 0.00 0.48 0.00 0.00 55.95 57.04 3kk4 s SER 19 Cb -0.09 -2.15 -0.02 0.00 0.10 0.00 0.00 66.02 63.85 3kk4 s SER 19 CO 0.02 0.31 -0.04 -0.76 0.98 0.00 0.00 173.24 173.75 3kk4 s LEU 20 N -0.68 2.27 -0.33 2.42 1.02 -0.97 -4.99 118.68 117.41 3kk4 s LEU 20 Ca 0.18 -0.56 -0.11 0.00 0.02 0.00 0.00 54.13 53.65 3kk4 s LEU 20 Cb -0.14 0.08 -0.01 0.00 0.02 0.00 0.00 46.19 46.15 3kk4 s LEU 20 CO 0.07 -0.32 0.20 -0.60 0.02 0.00 0.00 176.35 175.72 3kk4 s ARG 21 N -1.75 3.32 -0.21 1.70 3.52 -1.26 -0.58 118.95 123.69 3kk4 s ARG 21 Ca -0.13 -0.75 0.00 0.00 -0.13 0.00 0.00 55.73 54.73 3kk4 s ARG 21 Cb -0.08 -3.70 0.02 0.00 -1.56 0.00 0.00 34.95 29.63 3kk4 s ARG 21 CO -0.02 -0.48 -0.15 -0.51 -0.81 0.00 0.00 175.30 173.34 3kk4 s LEU 22 N 1.65 2.55 -1.60 -0.88 1.43 -0.02 -4.42 118.68 117.39 3kk4 s LEU 22 Ca 0.05 -0.74 -0.15 0.00 -1.03 0.00 0.00 54.13 52.26 3kk4 s LEU 22 Cb -0.18 -1.55 0.11 0.00 0.03 0.00 0.00 46.19 44.61 3kk4 s LEU 22 CO 0.08 -0.04 0.89 1.41 0.23 0.00 0.00 176.35 178.92 3kk4 n HIS 23 N 4.63 -2.06 -0.23 0.29 8.25 -1.26 -1.67 115.22 123.17 3kk4 n HIS 23 Ca -0.19 0.86 0.00 0.00 -0.26 0.00 0.00 57.72 58.13 3kk4 n HIS 23 Cb 0.49 -3.56 0.00 0.00 1.12 0.00 0.00 29.99 28.04 3kk4 n HIS 23 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3kk4 n GLY 24 N -1.58 2.00 3.49 -1.41 0.00 -1.26 -5.03 105.19 101.40 3kk4 n GLY 24 Ca 0.04 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 3kk4 n GLY 24 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kk4 s VAL 25 N -3.04 3.38 0.23 1.61 -7.23 -0.67 -5.00 120.40 109.69 3kk4 s VAL 25 Ca 0.00 -0.58 -0.31 0.00 -1.81 0.00 0.00 61.98 59.27 3kk4 s VAL 25 Cb 0.00 -2.39 -0.13 0.00 0.56 0.00 0.00 36.38 34.42 3kk4 s VAL 25 CO 0.00 0.57 1.50 0.00 -0.31 0.00 0.00 175.10 176.86 3kk4 n ALA 26 N 2.71 1.60 -2.53 1.32 0.00 -1.26 -0.84 120.51 121.51 3kk4 n ALA 26 Ca -0.18 0.41 -0.08 0.00 0.00 0.00 0.00 53.44 53.59 3kk4 n ALA 26 Cb 0.53 -2.35 -0.10 0.00 0.00 0.00 0.00 19.45 17.53 3kk4 n ALA 26 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 3kk4 s THR 27 N 0.22 0.16 -0.15 0.00 2.01 0.25 -4.89 115.64 113.23 3kk4 s THR 27 Ca 0.70 -1.32 -0.03 0.00 0.31 0.00 0.00 61.69 61.34 3kk4 s THR 27 Cb -0.61 -1.03 -0.02 0.00 0.01 0.00 0.00 72.50 70.84 3kk4 s THR 27 CO 0.46 -0.73 -0.06 -0.55 -0.69 0.00 0.00 174.62 173.05 3kk4 s SER 28 N -2.34 4.60 -0.19 3.53 0.15 -1.26 -2.30 113.70 115.90 3kk4 s SER 28 Ca -0.02 -0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.45 3kk4 s SER 28 Cb 0.01 -1.74 0.04 0.00 -1.71 0.00 0.00 66.02 62.62 3kk4 s SER 28 CO -0.06 0.16 -0.08 -0.69 1.20 0.00 0.00 173.24 173.77 3kk4 s VAL 29 N 0.38 1.46 -0.36 4.45 1.01 -0.98 -4.97 120.40 121.39 3kk4 s VAL 29 Ca -0.06 -0.88 -0.10 0.00 0.00 0.00 0.00 61.98 60.94 3kk4 s VAL 29 Cb -0.15 -1.57 0.03 0.00 0.00 0.00 0.00 36.38 34.69 3kk4 s VAL 29 CO 0.04 0.15 0.18 -0.13 0.00 0.00 0.00 175.10 175.33 3kk4 s ARG 30 N 1.48 2.85 0.06 2.72 0.52 -1.26 -1.18 118.95 124.14 3kk4 s ARG 30 Ca -0.01 -1.05 0.07 0.00 -0.52 0.00 0.00 55.73 54.22 3kk4 s ARG 30 Cb -0.16 -3.66 -0.03 0.00 0.52 0.00 0.00 34.95 31.63 3kk4 s ARG 30 CO -0.08 -0.66 -0.19 -0.51 0.02 0.00 0.00 175.30 173.88 3kk4 s LEU 31 N 1.53 2.20 0.32 2.53 1.43 -0.67 -4.90 118.68 121.12 3kk4 s LEU 31 Ca 0.02 -0.54 -0.28 0.00 -1.03 0.00 0.00 54.13 52.30 3kk4 s LEU 31 Cb -0.19 -0.86 -0.13 0.00 0.03 0.00 0.00 46.19 45.04 3kk4 s LEU 31 CO 0.06 0.10 1.07 -0.62 0.23 0.00 0.00 176.35 177.19 3kk4 n GLU 32 N 1.68 1.54 -0.35 1.70 4.71 -1.26 -0.56 120.64 128.09 3kk4 n GLU 32 Ca -0.18 0.54 0.03 0.00 -0.01 0.00 0.00 57.16 57.54 3kk4 n GLU 32 Cb 0.54 -1.98 0.18 0.00 -1.01 0.00 0.00 31.44 29.17 3kk4 n GLU 32 CO 0.00 0.00 0.00 0.37 0.09 0.00 0.00 177.13 177.59 3kk4 h GLN 33 N 2.06 1.04 -0.44 3.49 5.75 -0.80 -1.10 115.11 125.10 3kk4 h GLN 33 Ca -0.42 -0.06 -0.01 0.00 -0.15 0.00 0.00 58.65 58.01 3kk4 h GLN 33 Cb 1.33 -0.23 -0.02 0.00 1.07 0.00 0.00 27.48 29.62 3kk4 h GLN 33 CO 0.60 0.69 0.24 1.25 -2.65 0.00 0.00 178.83 178.96 3kk4 h LEU 34 N 1.07 0.54 -0.34 -2.39 5.85 -1.33 0.47 115.31 119.17 3kk4 h LEU 34 Ca 0.44 -0.04 -0.05 0.00 0.84 0.00 0.00 57.88 59.08 3kk4 h LEU 34 Cb 0.26 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.14 3kk4 h LEU 34 CO -0.20 0.44 0.04 -0.26 -0.34 0.00 0.00 178.44 178.12 3kk4 h PHE 35 N 0.61 0.62 -0.80 1.25 -1.00 -1.47 -0.11 116.94 116.06 3kk4 h PHE 35 Ca 0.16 -0.09 0.10 0.00 2.81 0.00 0.00 57.97 60.94 3kk4 h PHE 35 Cb 0.03 -0.17 -0.07 0.00 3.61 0.00 0.00 35.95 39.35 3kk4 h PHE 35 CO 0.00 0.66 0.44 -1.49 -1.61 0.00 0.00 178.31 176.31 3kk4 h TRP 36 N 0.41 0.79 -0.45 -0.55 4.06 -1.01 -0.09 115.95 119.12 3kk4 h TRP 36 Ca 0.10 0.03 -0.00 0.00 2.06 0.00 0.00 58.89 61.08 3kk4 h TRP 36 Cb 0.38 -0.24 -0.02 0.00 -1.00 0.00 0.00 29.16 28.29 3kk4 h TRP 36 CO 0.03 0.31 0.26 -0.44 -3.56 0.00 0.00 178.44 175.03 3kk4 h ASP 37 N 0.73 0.54 -0.42 -3.49 3.32 -0.50 -0.10 116.42 116.50 3kk4 h ASP 37 Ca 0.39 -0.07 -0.13 0.00 0.02 0.00 0.00 57.03 57.24 3kk4 h ASP 37 Cb 0.38 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.79 3kk4 h ASP 37 CO -0.26 0.45 -0.24 0.58 -1.72 0.00 0.00 179.24 178.05 3kk4 h VAL 38 N 0.59 1.28 -0.86 -1.35 2.07 -0.71 -0.92 116.25 116.34 3kk4 h VAL 38 Ca 0.16 -1.40 -0.01 0.00 0.82 0.00 0.00 66.70 66.27 3kk4 h VAL 38 Cb 0.02 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.01 3kk4 h VAL 38 CO -0.03 0.47 0.49 -0.07 0.02 0.00 0.00 177.57 178.45 3kk4 h LEU 39 N 0.73 1.05 -0.75 2.57 3.38 -0.82 0.03 115.31 121.50 3kk4 h LEU 39 Ca 0.09 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 3kk4 h LEU 39 Cb 0.81 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.26 3kk4 h LEU 39 CO 0.07 0.83 0.43 -0.33 0.09 0.00 0.00 178.44 179.53 3kk4 h GLU 40 N 1.19 1.03 -0.32 1.13 5.08 -0.81 -0.97 114.58 120.91 3kk4 h GLU 40 Ca 0.30 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.56 3kk4 h GLU 40 Cb -0.01 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.02 3kk4 h GLU 40 CO -0.05 0.74 0.20 1.49 -1.00 0.00 0.00 179.01 180.39 3kk4 h GLU 41 N 1.03 0.43 -0.23 2.33 4.81 -0.56 -1.41 114.58 120.98 3kk4 h GLU 41 Ca 0.27 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.48 3kk4 h GLU 41 Cb -0.00 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 3kk4 h GLU 41 CO -0.05 0.31 0.10 0.82 -0.73 0.00 0.00 179.01 179.46 3kk4 h ILE 42 N 0.42 0.97 -0.21 2.32 2.04 -0.74 -1.29 117.51 121.03 3kk4 h ILE 42 Ca 0.12 -0.07 0.02 0.00 1.00 0.00 0.00 64.86 65.92 3kk4 h ILE 42 Cb -0.01 0.74 -0.02 0.00 -0.74 0.00 0.00 36.82 36.78 3kk4 h ILE 42 CO -0.02 0.04 0.07 0.00 0.00 0.00 0.00 178.15 178.23 3kk4 h ALA 43 N 1.13 0.23 -0.98 1.87 0.00 -1.12 -2.74 119.26 117.65 3kk4 h ALA 43 Ca 0.10 0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.06 3kk4 h ALA 43 Cb 0.04 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.79 3kk4 h ALA 43 CO -0.08 -0.36 0.64 0.00 0.00 0.00 0.00 179.25 179.46 3kk4 h ALA 44 N 1.13 1.28 -0.94 0.00 0.00 -1.06 -2.03 119.26 117.64 3kk4 h ALA 44 Ca 0.09 -0.05 0.22 0.00 0.00 0.00 0.00 54.91 55.17 3kk4 h ALA 44 Cb 0.06 -0.36 -0.07 0.00 0.00 0.00 0.00 17.79 17.41 3kk4 h ALA 44 CO -0.09 0.56 0.62 -0.09 0.00 0.00 0.00 179.25 180.25 3kk4 h ARG 45 N 1.27 0.39 -0.33 0.00 2.43 -0.92 -1.23 114.38 115.98 3kk4 h ARG 45 Ca 0.38 -0.02 -0.16 0.00 -0.81 0.00 0.00 59.98 59.37 3kk4 h ARG 45 Cb -0.05 -0.09 -0.09 0.00 -0.42 0.00 0.00 29.97 29.32 3kk4 h ARG 45 CO -0.11 0.26 -0.08 -0.25 -1.51 0.00 0.00 179.97 178.27 3kk4 n ASP 46 N -4.53 2.57 -2.89 -3.80 9.92 -0.81 -4.19 116.55 112.83 3kk4 n ASP 46 Ca 0.21 -3.70 -0.05 0.00 -0.53 0.00 0.00 54.79 50.72 3kk4 n ASP 46 Cb 0.75 -0.62 0.01 0.00 -0.64 0.00 0.00 41.12 40.61 3kk4 n ASP 46 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3kk4 n GLY 47 N -1.08 -1.26 3.69 0.44 0.00 -0.47 -5.06 105.19 101.45 3kk4 n GLY 47 Ca 0.32 0.92 -0.32 0.00 0.00 0.00 0.00 46.02 46.94 3kk4 n GLY 47 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kk4 s ARG 49 N -2.73 2.71 0.31 1.61 1.81 -1.26 -4.98 118.95 116.41 3kk4 s ARG 49 Ca 0.15 -0.69 0.04 0.00 -1.72 0.00 0.00 55.73 53.51 3kk4 s ARG 49 Cb -0.04 -2.63 0.65 0.00 -0.45 0.00 0.00 34.95 32.48 3kk4 s ARG 49 CO 0.74 0.60 1.84 -0.24 -0.68 0.00 0.00 175.30 177.55 3kk4 h VAL 50 N 3.28 0.88 -0.43 3.52 3.04 -1.89 -1.47 116.25 123.18 3kk4 h VAL 50 Ca -0.48 -0.30 -0.10 0.00 -1.01 0.00 0.00 66.70 64.80 3kk4 h VAL 50 Cb 1.17 -0.09 -0.02 0.00 -2.01 0.00 0.00 31.29 30.35 3kk4 h VAL 50 CO 0.58 0.16 -0.13 0.74 -1.01 0.00 0.00 177.57 177.92 3kk4 h THR 51 N 0.89 1.26 -0.42 3.17 2.02 -1.99 -1.25 112.91 116.59 3kk4 h THR 51 Ca 0.49 -1.20 -0.12 0.00 0.77 0.00 0.00 66.41 66.35 3kk4 h THR 51 Cb 0.59 1.07 -0.01 0.00 -1.74 0.00 0.00 68.15 68.06 3kk4 h THR 51 CO -0.26 0.41 -0.22 -0.61 0.37 0.00 0.00 175.52 175.21 3kk4 h GLN 52 N 0.70 0.88 -0.45 6.66 4.15 -1.78 -0.21 115.11 125.06 3kk4 h GLN 52 Ca 0.12 -0.39 0.07 0.00 0.77 0.00 0.00 58.65 59.21 3kk4 h GLN 52 Cb 0.61 -0.02 -0.06 0.00 0.21 0.00 0.00 27.48 28.23 3kk4 h GLN 52 CO 0.04 1.04 0.13 1.25 -1.93 0.00 0.00 178.83 179.36 3kk4 h LEU 53 N 0.70 0.10 -0.35 -2.39 5.85 -1.03 -1.15 115.31 117.04 3kk4 h LEU 53 Ca 0.09 0.06 -0.07 0.00 0.84 0.00 0.00 57.88 58.81 3kk4 h LEU 53 Cb 0.79 0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.87 3kk4 h LEU 53 CO 0.06 0.09 -0.04 0.40 -0.34 0.00 0.00 178.44 178.62 3kk4 h ILE 54 N 0.29 1.27 -0.77 4.05 2.04 -1.00 -0.81 117.51 122.57 3kk4 h ILE 54 Ca 0.22 -1.06 0.02 0.00 1.00 0.00 0.00 64.86 65.05 3kk4 h ILE 54 Cb 0.24 1.25 -0.04 0.00 -0.74 0.00 0.00 36.82 37.53 3kk4 h ILE 54 CO -0.25 0.35 0.50 -0.33 0.00 0.00 0.00 178.15 178.42 3kk4 h GLU 55 N 0.44 0.96 -0.59 2.37 5.08 -0.88 0.03 114.58 122.00 3kk4 h GLU 55 Ca 0.09 -0.06 -0.07 0.00 -1.00 0.00 0.00 59.36 58.33 3kk4 h GLU 55 Cb 0.52 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 29.53 3kk4 h GLU 55 CO 0.03 0.63 0.10 0.00 -1.00 0.00 0.00 179.01 178.77 3kk4 h ARG 56 N 0.99 0.97 -0.53 2.33 3.08 -1.06 -1.31 114.38 118.85 3kk4 h ARG 56 Ca 0.30 -0.26 0.00 0.00 0.07 0.00 0.00 59.98 60.10 3kk4 h ARG 56 Cb -0.03 -0.11 -0.03 0.00 0.08 0.00 0.00 29.97 29.88 3kk4 h ARG 56 CO -0.10 0.91 0.34 -0.07 -1.07 0.00 0.00 179.97 179.99 3kk4 h LEU 57 N 0.87 0.62 0.06 3.04 3.38 -0.79 -1.46 115.31 121.02 3kk4 h LEU 57 Ca 0.18 -0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.14 3kk4 h LEU 57 Cb 0.41 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.97 3kk4 h LEU 57 CO 0.01 0.46 -0.22 0.22 0.09 0.00 0.00 178.44 179.01 3kk4 h TYR 58 N 0.71 -0.57 -0.40 1.13 3.20 -0.81 0.16 116.97 120.39 3kk4 h TYR 58 Ca 0.19 0.01 0.08 0.00 3.14 0.00 0.00 58.73 62.16 3kk4 h TYR 58 Cb -0.06 0.24 -0.08 0.00 1.54 0.00 0.00 36.73 38.37 3kk4 h TYR 58 CO -0.03 -0.31 -0.16 -0.44 -1.64 0.00 0.00 178.16 175.58 3kk4 h ASP 59 N -0.38 -0.57 0.13 -2.11 3.32 -1.08 -0.63 116.42 115.11 3kk4 h ASP 59 Ca 0.04 0.14 -0.13 0.00 0.02 0.00 0.00 57.03 57.10 3kk4 h ASP 59 Cb 0.42 0.32 -0.01 0.00 0.22 0.00 0.00 39.33 40.29 3kk4 h ASP 59 CO -0.15 -0.20 -0.47 -0.33 -1.72 0.00 0.00 179.24 176.37 3kk4 h GLU 60 N -0.08 0.40 -0.32 3.56 4.39 -1.09 -2.43 114.58 119.00 3kk4 h GLU 60 Ca 0.20 -0.22 -0.07 0.00 0.34 0.00 0.00 59.36 59.61 3kk4 h GLU 60 Cb 0.39 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 29.04 3kk4 h GLU 60 CO -0.46 0.78 -0.07 1.25 -1.16 0.00 0.00 179.01 179.36 3kk4 h LEU 61 N 0.32 0.62 -0.64 1.33 5.85 -0.19 -0.14 115.31 122.46 3kk4 h LEU 61 Ca 0.02 -0.36 0.11 0.00 0.84 0.00 0.00 57.88 58.49 3kk4 h LEU 61 Cb 0.95 -0.17 -0.08 0.00 0.37 0.00 0.00 40.66 41.73 3kk4 h LEU 61 CO 0.08 0.83 0.22 0.58 -0.34 0.00 0.00 178.44 179.82 3kk4 h VAL 62 N 0.40 0.72 -0.57 1.05 2.07 -1.04 0.11 116.25 118.98 3kk4 h VAL 62 Ca 0.08 -0.13 -0.11 0.00 0.82 0.00 0.00 66.70 67.36 3kk4 h VAL 62 Cb 0.56 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 3kk4 h VAL 62 CO 0.03 0.07 -0.06 1.56 0.02 0.00 0.00 177.57 179.19 3kk4 h GLN 63 N 0.39 1.05 -0.21 1.57 4.20 -1.15 0.46 115.11 121.41 3kk4 h GLN 63 Ca 0.33 -0.36 -0.07 0.00 0.06 0.00 0.00 58.65 58.61 3kk4 h GLN 63 Cb 0.45 -0.08 -0.00 0.00 0.30 0.00 0.00 27.48 28.14 3kk4 h GLN 63 CO -0.35 1.06 -0.14 -0.92 -0.67 0.00 0.00 178.83 177.81 3kk4 h TYR 64 N 0.94 0.56 -0.01 2.96 3.20 -0.53 -3.36 116.97 120.73 3kk4 h TYR 64 Ca 0.16 -0.15 0.00 0.00 3.14 0.00 0.00 58.73 61.88 3kk4 h TYR 64 Cb 0.62 -0.12 0.00 0.00 1.54 0.00 0.00 36.73 38.77 3kk4 h TYR 64 CO 0.04 0.79 -0.47 0.54 -1.64 0.00 0.00 178.16 177.41 3kk4 n ARG 65 N -4.49 2.00 0.00 1.82 1.74 0.35 -4.99 116.66 113.09 3kk4 n ARG 65 Ca -0.05 -0.42 0.00 0.00 -0.77 0.00 0.00 57.85 56.61 3kk4 n ARG 65 Cb 0.36 -1.21 0.00 0.00 -1.02 0.00 0.00 32.46 30.59 3kk4 n ARG 65 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kk4 n GLY 66 N 1.21 3.23 3.81 -0.13 0.00 0.16 -4.96 105.19 108.51 3kk4 n GLY 66 Ca 0.05 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.99 3kk4 n GLY 66 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 3kk4 s GLU 67 N -0.53 1.73 -0.71 1.61 -1.05 -1.18 -4.88 118.70 113.69 3kk4 s GLU 67 Ca 0.00 -0.96 0.04 0.00 -0.15 0.00 0.00 54.97 53.90 3kk4 s GLU 67 Cb 0.00 0.60 0.26 0.00 -0.44 0.00 0.00 34.13 34.55 3kk4 s GLU 67 CO 0.00 -0.79 0.88 0.00 0.95 0.00 0.00 175.26 176.30 3kk4 n ALA 68 N -0.45 4.29 -1.70 -0.84 0.00 -1.26 -4.10 120.51 116.45 3kk4 n ALA 68 Ca -0.05 -4.78 -0.34 0.00 0.00 0.00 0.00 53.44 48.27 3kk4 n ALA 68 Cb 0.60 -1.14 0.01 0.00 0.00 0.00 0.00 19.45 18.92 3kk4 n ALA 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kk4 s ALA 69 N -2.57 2.67 -1.47 0.00 0.00 -1.26 -3.78 121.76 115.33 3kk4 s ALA 69 Ca 0.39 0.68 -0.03 0.00 0.00 0.00 0.00 51.96 53.00 3kk4 s ALA 69 Cb 0.14 -3.32 0.03 0.00 0.00 0.00 0.00 23.12 19.96 3kk4 s ALA 69 CO 0.01 -0.84 0.44 0.09 0.00 0.00 0.00 175.76 175.46 3kk4 n ASN 70 N -1.61 -0.75 -0.13 0.00 3.02 -1.26 -4.85 115.26 109.69 3kk4 n ASN 70 Ca 0.11 -1.03 -0.06 0.00 -0.03 0.00 0.00 54.58 53.56 3kk4 n ASN 70 Cb 0.52 -2.86 0.12 0.00 -0.61 0.00 0.00 39.78 36.94 3kk4 n ASN 70 CO 0.00 0.00 0.00 0.15 -2.62 0.00 0.00 177.26 174.79 3kk4 h PHE 71 N -1.78 0.93 -0.38 3.10 3.57 -2.00 -0.67 116.94 119.72 3kk4 h PHE 71 Ca -0.63 -0.15 -0.05 0.00 3.53 0.00 0.00 57.97 60.68 3kk4 h PHE 71 Cb 1.38 -0.25 -0.02 0.00 2.79 0.00 0.00 35.95 39.86 3kk4 h PHE 71 CO 0.52 0.86 0.06 1.15 -2.23 0.00 0.00 178.31 178.67 3kk4 h THR 72 N 0.80 1.24 -0.81 4.41 2.02 -1.92 -1.31 112.91 117.34 3kk4 h THR 72 Ca 0.15 -0.86 0.01 0.00 0.77 0.00 0.00 66.41 66.47 3kk4 h THR 72 Cb 0.51 1.06 -0.04 0.00 -1.74 0.00 0.00 68.15 67.94 3kk4 h THR 72 CO 0.03 0.29 0.53 0.28 0.37 0.00 0.00 175.52 177.02 3kk4 h SER 73 N 0.48 0.93 -0.59 4.18 0.02 -1.88 -2.21 113.55 114.49 3kk4 h SER 73 Ca 0.12 -0.03 0.05 0.00 -0.84 0.00 0.00 61.79 61.09 3kk4 h SER 73 Cb 0.37 -0.23 -0.05 0.00 0.14 0.00 0.00 62.40 62.63 3kk4 h SER 73 CO 0.01 0.68 0.31 0.15 -1.14 0.00 0.00 176.83 176.84 3kk4 h PHE 74 N 1.09 0.56 -0.93 3.45 3.57 -0.78 -1.47 116.94 122.44 3kk4 h PHE 74 Ca 0.29 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.82 3kk4 h PHE 74 Cb -0.11 -0.17 -0.05 0.00 2.79 0.00 0.00 35.95 38.42 3kk4 h PHE 74 CO -0.01 0.26 0.60 -0.07 -2.23 0.00 0.00 178.31 176.86 3kk4 h LEU 75 N 0.58 1.07 -0.31 0.59 3.38 -0.84 0.20 115.31 119.98 3kk4 h LEU 75 Ca 0.26 -0.04 0.03 0.00 0.09 0.00 0.00 57.88 58.22 3kk4 h LEU 75 Cb 0.17 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.63 3kk4 h LEU 75 CO -0.18 0.79 0.14 0.03 0.09 0.00 0.00 178.44 179.30 3kk4 h ARG 76 N 1.26 0.28 -0.13 1.13 3.08 -0.95 -2.16 114.38 116.90 3kk4 h ARG 76 Ca 0.34 -0.02 -0.10 0.00 0.07 0.00 0.00 59.98 60.27 3kk4 h ARG 76 Cb -0.13 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 29.84 3kk4 h ARG 76 CO -0.07 0.19 -0.37 0.28 -1.07 0.00 0.00 179.97 178.92 3kk4 h VAL 77 N 0.29 1.29 -0.51 2.04 2.07 -0.93 -1.84 116.25 118.67 3kk4 h VAL 77 Ca 0.13 -1.43 0.09 0.00 0.82 0.00 0.00 66.70 66.31 3kk4 h VAL 77 Cb 0.07 1.61 -0.07 0.00 -1.52 0.00 0.00 31.29 31.38 3kk4 h VAL 77 CO -0.11 0.43 0.10 0.00 0.02 0.00 0.00 177.57 178.02 3kk4 h LEU 80 N 0.48 0.75 -0.46 0.00 5.85 -1.08 -2.63 115.31 118.22 3kk4 h LEU 80 Ca 0.12 -0.30 -0.11 0.00 0.84 0.00 0.00 57.88 58.44 3kk4 h LEU 80 Cb 0.28 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 3kk4 h LEU 80 CO -0.00 0.87 -0.13 0.03 -0.34 0.00 0.00 178.44 178.87 3kk4 h ARG 81 N 0.61 0.90 -0.54 1.25 3.08 -0.79 -0.16 114.38 118.72 3kk4 h ARG 81 Ca 0.13 -0.35 0.11 0.00 0.07 0.00 0.00 59.98 59.93 3kk4 h ARG 81 Cb 0.48 -0.05 -0.10 0.00 0.08 0.00 0.00 29.97 30.38 3kk4 h ARG 81 CO 0.02 1.00 -0.15 -0.92 -1.07 0.00 0.00 179.97 178.85 3kk4 h TYR 82 N 0.74 -0.33 -0.28 3.04 3.20 -1.19 0.21 116.97 122.37 3kk4 h TYR 82 Ca 0.11 0.05 -0.17 0.00 3.14 0.00 0.00 58.73 61.87 3kk4 h TYR 82 Cb 0.68 0.23 -0.00 0.00 1.54 0.00 0.00 36.73 39.17 3kk4 h TYR 82 CO 0.05 -0.25 -0.49 1.96 -1.64 0.00 0.00 178.16 177.79 3kk4 h GLN 83 N -0.01 0.76 -0.36 1.82 1.08 -1.13 -1.87 115.11 115.39 3kk4 h GLN 83 Ca 0.26 -0.45 0.03 0.00 -1.45 0.00 0.00 58.65 57.05 3kk4 h GLN 83 Cb 0.41 0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 27.85 3kk4 h GLN 83 CO -0.57 1.07 0.16 0.28 -0.95 0.00 0.00 178.83 178.82 3kk4 h VAL 84 N 0.59 0.94 -0.75 -0.54 2.07 -0.74 0.23 116.25 118.05 3kk4 h VAL 84 Ca 0.03 -0.11 -0.05 0.00 0.82 0.00 0.00 66.70 67.38 3kk4 h VAL 84 Cb 1.06 0.59 -0.03 0.00 -1.52 0.00 0.00 31.29 31.39 3kk4 h VAL 84 CO 0.10 0.06 0.26 -0.07 0.02 0.00 0.00 177.57 177.94 3kk4 h LEU 85 N 0.33 1.08 -0.40 2.57 3.38 -0.87 0.50 115.31 121.90 3kk4 h LEU 85 Ca 0.16 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 3kk4 h LEU 85 Cb 0.10 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.55 3kk4 h LEU 85 CO -0.13 0.99 0.14 1.56 0.09 0.00 0.00 178.44 181.08 3kk4 h GLN 86 N 1.11 0.62 -0.24 1.13 4.20 -1.01 0.17 115.11 121.09 3kk4 h GLN 86 Ca 0.25 -0.13 -0.00 0.00 0.06 0.00 0.00 58.65 58.83 3kk4 h GLN 86 Cb 0.28 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 27.95 3kk4 h GLN 86 CO -0.01 0.61 0.13 0.00 -0.67 0.00 0.00 178.83 178.89 3kk4 h ALA 87 N 0.98 1.79 -0.01 3.87 0.00 0.11 -0.37 119.26 125.64 3kk4 h ALA 87 Ca 0.13 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.01 3kk4 h ALA 87 Cb 0.24 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3kk4 h ALA 87 CO -0.01 0.18 -0.17 0.39 0.00 0.00 0.00 179.25 179.65 3kk4 n GLU 88 N -4.48 0.82 -1.72 0.00 -0.58 0.11 -4.94 120.64 109.85 3kk4 n GLU 88 Ca 0.01 -0.40 -0.09 0.00 -0.42 0.00 0.00 57.16 56.26 3kk4 n GLU 88 Cb 0.09 -1.49 -0.02 0.00 -0.57 0.00 0.00 31.44 29.45 3kk4 n GLU 88 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kk4 n GLY 89 N 1.30 0.55 0.09 0.62 0.00 -0.15 -4.91 105.19 102.68 3kk4 n GLY 89 Ca 0.14 -0.56 -0.13 0.00 0.00 0.00 0.00 46.02 45.48 3kk4 n GLY 89 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3kk4 h ARG 90 N 0.00 0.12 -5.27 1.61 3.08 -0.92 -3.43 114.38 109.57 3kk4 h ARG 90 Ca -0.20 -0.21 -0.64 0.00 0.07 0.00 0.00 59.98 58.99 3kk4 h ARG 90 Cb 0.88 0.08 -0.23 0.00 0.08 0.00 0.00 29.97 30.77 3kk4 h ARG 90 CO 0.27 0.90 -0.69 0.42 -1.07 0.00 0.00 179.97 179.79 3kk4 s ILE 91 N -2.62 3.65 0.26 2.04 1.01 -1.08 -4.69 121.20 119.76 3kk4 s ILE 91 Ca -0.07 -0.44 -0.31 0.00 0.00 0.00 0.00 60.65 59.83 3kk4 s ILE 91 Cb 0.08 -2.59 -0.12 0.00 0.01 0.00 0.00 42.46 39.84 3kk4 s ILE 91 CO 0.83 0.49 1.67 -2.65 0.00 0.00 0.00 174.94 175.28 3kk4 n PRO 92 N 3.68 2.77 -1.26 2.79 -0.02 -1.26 -4.07 135.00 137.64 3kk4 n PRO 92 Ca -0.18 0.99 -0.35 0.00 -2.02 0.00 0.00 63.50 61.95 3kk4 n PRO 92 Cb 0.52 -2.81 -0.05 0.00 -0.02 0.00 0.00 33.50 31.14 3kk4 n PRO 92 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kk4 n ALA 93 N 2.99 7.37 -3.69 3.55 0.00 -1.26 -4.78 120.51 124.69 3kk4 n ALA 93 Ca 0.12 -3.28 -0.11 0.00 0.00 0.00 0.00 53.44 50.17 3kk4 n ALA 93 Cb 0.36 -3.24 -0.11 0.00 0.00 0.00 0.00 19.45 16.46 3kk4 n ALA 93 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3kk4 s ASP 94 N 2.17 -0.35 0.53 0.00 2.15 -1.26 -5.06 116.67 114.85 3kk4 s ASP 94 Ca 0.69 0.81 0.29 0.00 0.43 0.00 0.00 52.55 54.77 3kk4 s ASP 94 Cb 0.20 0.78 1.49 0.00 -0.30 0.00 0.00 42.92 45.08 3kk4 s ASP 94 CO -0.05 -0.20 2.07 0.00 -0.17 0.00 0.00 175.17 176.82 3kk4 h ALA 95 N 7.40 1.22 0.00 3.66 0.00 -1.99 -3.13 119.26 126.42 3kk4 h ALA 95 Ca -0.32 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.49 3kk4 h ALA 95 Cb 1.16 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.93 3kk4 h ALA 95 CO 0.27 0.13 0.00 1.79 0.00 0.00 0.00 179.25 181.44 3kk4 h THR 96 N 0.00 0.00 -3.55 0.00 1.35 -1.96 -3.43 112.91 105.32 3kk4 h THR 96 Ca -0.00 -0.52 -0.67 0.00 -0.55 0.00 0.00 66.41 64.67 3kk4 h THR 96 Cb 0.35 1.50 -0.16 0.00 -1.73 0.00 0.00 68.15 68.11 3kk4 h THR 96 CO 0.01 0.00 0.05 -0.69 -0.25 0.00 0.00 175.52 174.64 3kk4 s VAL 97 N -3.15 4.89 0.38 6.82 1.01 -1.19 -5.04 120.40 124.11 3kk4 s VAL 97 Ca 0.09 -0.04 -0.27 0.00 0.00 0.00 0.00 61.98 61.76 3kk4 s VAL 97 Cb 0.11 -4.18 -0.09 0.00 0.00 0.00 0.00 36.38 32.22 3kk4 s VAL 97 CO 0.58 -0.58 1.29 -2.84 0.00 0.00 0.00 175.10 173.56 3kk4 s PRO 98 N 2.66 4.13 0.44 2.72 0.02 -1.26 -4.90 135.00 138.81 3kk4 s PRO 98 Ca 0.20 2.15 0.11 0.00 0.02 0.00 0.00 61.00 63.48 3kk4 s PRO 98 Cb -0.15 -2.87 0.96 0.00 0.02 0.00 0.00 34.50 32.46 3kk4 s PRO 98 CO 0.17 -0.36 2.02 0.82 -0.33 0.00 0.00 177.00 179.33 3kk4 h ILE 99 N 2.68 1.11 0.00 2.83 1.08 -1.94 -1.52 117.51 121.75 3kk4 h ILE 99 Ca -0.49 -0.42 0.00 0.00 -0.39 0.00 0.00 64.86 63.56 3kk4 h ILE 99 Cb 1.24 1.02 0.00 0.00 -3.07 0.00 0.00 36.82 36.01 3kk4 h ILE 99 CO 0.64 0.14 0.00 0.03 -0.69 0.00 0.00 178.15 178.26 3kk4 h ARG 100 N 0.20 0.00 -0.00 2.37 3.08 -1.95 -2.06 114.38 116.02 3kk4 h ARG 100 Ca 0.05 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.10 3kk4 h ARG 100 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.22 3kk4 h ARG 100 CO 0.00 0.00 -0.22 -1.13 -1.07 0.00 0.00 179.97 177.55 3kk4 n SER 101 N -2.45 0.36 -4.90 7.04 3.41 -0.57 -4.94 113.62 111.57 3kk4 n SER 101 Ca -0.00 -0.14 -0.28 0.00 -0.26 0.00 0.00 58.87 58.19 3kk4 n SER 101 Cb 0.14 -0.08 0.03 0.00 -0.26 0.00 0.00 64.21 64.04 3kk4 n SER 101 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3kk4 s LEU 102 N -2.82 3.23 -0.49 1.04 1.43 -0.78 -5.05 118.68 115.24 3kk4 s LEU 102 Ca 0.18 0.90 -0.17 0.00 -1.03 0.00 0.00 54.13 54.00 3kk4 s LEU 102 Cb 0.19 -3.76 0.07 0.00 0.03 0.00 0.00 46.19 42.71 3kk4 s LEU 102 CO 0.57 -1.03 0.51 -0.62 0.23 0.00 0.00 176.35 176.02 3kk4 s ASP 103 N -4.27 6.18 0.36 2.29 -1.08 -1.26 -4.95 116.67 113.94 3kk4 s ASP 103 Ca 0.54 -1.13 0.04 0.00 -0.52 0.00 0.00 52.55 51.48 3kk4 s ASP 103 Cb -0.11 -2.24 0.67 0.00 -1.46 0.00 0.00 42.92 39.79 3kk4 s ASP 103 CO 0.47 -0.77 1.96 0.00 0.52 0.00 0.00 175.17 177.35 3kk4 h ALA 104 N 8.87 1.50 -0.48 3.66 0.00 -1.96 -0.28 119.26 130.57 3kk4 h ALA 104 Ca -0.28 -0.11 0.04 0.00 0.00 0.00 0.00 54.91 54.56 3kk4 h ALA 104 Cb 1.10 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.67 3kk4 h ALA 104 CO 0.92 0.39 0.25 1.96 0.00 0.00 0.00 179.25 182.77 3kk4 h GLN 105 N 0.63 0.47 -0.37 0.00 7.50 -1.98 -0.76 115.11 120.60 3kk4 h GLN 105 Ca 0.16 -0.03 -0.14 0.00 0.50 0.00 0.00 58.65 59.14 3kk4 h GLN 105 Cb 0.11 -0.11 -0.01 0.00 0.05 0.00 0.00 27.48 27.52 3kk4 h GLN 105 CO -0.02 0.31 -0.32 0.00 -1.50 0.00 0.00 178.83 177.31 3kk4 h ALA 106 N 1.26 0.75 -0.52 3.87 0.00 -1.66 -1.33 119.26 121.63 3kk4 h ALA 106 Ca 0.21 -0.42 -0.09 0.00 0.00 0.00 0.00 54.91 54.61 3kk4 h ALA 106 Cb 0.11 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 3kk4 h ALA 106 CO -0.14 0.66 -0.04 0.28 0.00 0.00 0.00 179.25 180.00 3kk4 h VAL 107 N 0.68 1.26 0.00 0.00 2.07 -0.75 -3.28 116.25 116.22 3kk4 h VAL 107 Ca 0.07 -1.14 0.00 0.00 0.82 0.00 0.00 66.70 66.46 3kk4 h VAL 107 Cb 0.86 0.90 0.00 0.00 -1.52 0.00 0.00 31.29 31.54 3kk4 h VAL 107 CO 0.08 0.40 -1.36 0.18 0.02 0.00 0.00 177.57 176.89 3kk4 n LEU 108 N -4.18 0.52 -4.72 2.57 4.77 -0.32 -4.90 117.00 110.74 3kk4 n LEU 108 Ca 0.02 0.16 -0.42 0.00 -0.03 0.00 0.00 56.01 55.74 3kk4 n LEU 108 Cb 0.35 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.36 3kk4 n LEU 108 CO 0.43 -0.09 1.25 0.00 -1.33 0.00 0.00 177.39 177.66 3kk4 s ARG 109 N -3.39 4.19 0.00 3.23 1.70 -0.51 -2.40 118.95 121.77 3kk4 s ARG 109 Ca -0.02 2.43 0.00 0.00 -0.47 0.00 0.00 55.73 57.66 3kk4 s ARG 109 Cb 0.12 -3.12 0.00 0.00 -0.57 0.00 0.00 34.95 31.37 3kk4 s ARG 109 CO 0.83 -0.63 0.00 0.41 -1.08 0.00 0.00 175.30 174.84 3kk4 n GLY 110 N 3.58 0.73 3.75 3.88 0.00 -1.26 -5.02 105.19 110.85 3kk4 n GLY 110 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.80 3kk4 n GLY 110 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kk4 s LEU 111 N 0.00 3.57 0.66 0.99 1.43 -1.01 -5.00 118.68 119.32 3kk4 s LEU 111 Ca 0.00 2.32 -0.17 0.00 -1.03 0.00 0.00 54.13 55.24 3kk4 s LEU 111 Cb 0.00 -4.59 -0.02 0.00 0.03 0.00 0.00 46.19 41.61 3kk4 s LEU 111 CO 0.00 -1.69 0.95 -2.65 0.23 0.00 0.00 176.35 173.20 3kk4 n PRO 112 N -1.87 0.70 0.29 1.29 -0.02 -1.26 -4.89 135.00 129.23 3kk4 n PRO 112 Ca 0.13 0.29 0.17 0.00 -2.02 0.00 0.00 63.50 62.07 3kk4 n PRO 112 Cb 0.50 -2.19 0.79 0.00 -0.02 0.00 0.00 33.50 32.58 3kk4 n PRO 112 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3kk4 h ALA 113 N 0.12 1.03 -0.00 3.55 0.00 -1.95 -2.00 119.26 120.01 3kk4 h ALA 113 Ca -0.48 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.40 3kk4 h ALA 113 Cb 1.35 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.14 3kk4 h ALA 113 CO 0.49 0.04 -0.01 0.27 0.00 0.00 0.00 179.25 180.04 3kk4 n ASN 114 N -3.17 0.02 -0.37 0.00 6.94 -1.26 -3.59 115.26 113.84 3kk4 n ASN 114 Ca -0.00 -0.01 0.10 0.00 -0.02 0.00 0.00 54.58 54.65 3kk4 n ASN 114 Cb 0.26 -0.32 -0.03 0.00 -2.36 0.00 0.00 39.78 37.33 3kk4 n ASN 114 CO 0.00 0.00 0.00 0.18 -1.03 0.00 0.00 177.26 176.41 3kk4 n LEU 115 N -1.33 1.75 -3.59 -4.53 4.77 -0.75 -5.01 117.00 108.31 3kk4 n LEU 115 Ca 0.12 -0.71 -0.07 0.00 -0.03 0.00 0.00 56.01 55.33 3kk4 n LEU 115 Cb 0.27 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.34 3kk4 n LEU 115 CO 0.24 0.34 0.66 -0.72 -1.33 0.00 0.00 177.39 176.58 3kk4 s TYR 116 N -2.47 -0.29 -0.20 -1.77 -0.00 -1.24 -5.04 117.35 106.35 3kk4 s TYR 116 Ca 0.15 0.08 -0.08 0.00 -0.00 0.00 0.00 57.07 57.22 3kk4 s TYR 116 Cb 0.17 0.58 -0.04 0.00 -0.00 0.00 0.00 41.96 42.66 3kk4 s TYR 116 CO 0.60 -0.69 0.09 0.34 -0.00 0.00 0.00 175.55 175.89 3kk4 s ASP 117 N -2.67 5.78 0.25 -0.18 -1.08 -1.26 -4.84 116.67 112.67 3kk4 s ASP 117 Ca 0.07 0.10 0.25 0.00 -0.52 0.00 0.00 52.55 52.44 3kk4 s ASP 117 Cb -0.01 -2.00 0.94 0.00 -1.46 0.00 0.00 42.92 40.39 3kk4 s ASP 117 CO -0.05 0.15 1.74 -1.54 0.52 0.00 0.00 175.17 175.98 3kk4 n SER 118 N 3.71 0.74 -4.66 -0.34 3.41 -1.26 -4.68 113.62 110.53 3kk4 n SER 118 Ca -0.16 0.65 -0.43 0.00 -0.26 0.00 0.00 58.87 58.67 3kk4 n SER 118 Cb 0.52 -0.82 -0.02 0.00 -0.26 0.00 0.00 64.21 63.63 3kk4 n SER 118 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 3kk4 s ARG 119 N -3.27 4.24 0.71 4.33 3.52 -1.26 -5.00 118.95 122.22 3kk4 s ARG 119 Ca 0.06 1.72 -0.14 0.00 -0.13 0.00 0.00 55.73 57.24 3kk4 s ARG 119 Cb 0.10 -3.75 0.03 0.00 -1.56 0.00 0.00 34.95 29.76 3kk4 s ARG 119 CO 0.46 -0.68 1.12 -1.25 -0.81 0.00 0.00 175.30 174.13 3kk4 s PRO 120 N 3.35 2.48 0.61 5.12 0.04 -1.26 -5.02 135.00 140.32 3kk4 s PRO 120 Ca 0.57 1.40 -0.17 0.00 0.04 0.00 0.00 61.00 62.85 3kk4 s PRO 120 Cb -0.23 -1.91 -0.02 0.00 0.04 0.00 0.00 34.50 32.37 3kk4 s PRO 120 CO 0.17 -1.50 1.11 -0.51 0.04 0.00 0.00 177.00 176.31 3kk4 s LEU 121 N -5.24 3.52 0.00 -3.56 1.43 -1.26 -5.14 118.68 108.43 3kk4 s LEU 121 Ca 0.67 2.04 0.12 0.00 -1.03 0.00 0.00 54.13 55.92 3kk4 s LEU 121 Cb -0.21 -4.56 0.70 0.00 0.03 0.00 0.00 46.19 42.15 3kk4 s LEU 121 CO 0.46 -1.45 1.13 0.61 0.23 0.00 0.00 176.35 177.33