#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 0.33 -1.10 4.04 2.20 -1.26 -5.07 114.94 114.08 3kk4 s ASN -1 Ca 0.00 -1.26 -0.25 0.00 -0.94 0.00 0.00 52.86 50.41 3kk4 s ASN -1 Cb 0.00 0.79 -0.16 0.00 -2.00 0.00 0.00 41.25 39.87 3kk4 s ASN -1 CO 0.00 -1.56 2.00 0.00 -2.94 0.00 0.00 177.10 174.61 3kk4 n ALA 0 N -0.54 1.15 0.00 3.54 0.00 -1.26 -4.67 120.51 118.73 3kk4 n ALA 0 Ca -0.05 -2.69 0.00 0.00 0.00 0.00 0.00 53.44 50.70 3kk4 n ALA 0 Cb 0.60 -3.44 0.00 0.00 0.00 0.00 0.00 19.45 16.62 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 8.16 0.00 -0.11 0.00 4.07 -1.26 -4.64 120.64 126.86 3kk4 n GLU 3 Ca 0.43 0.00 -0.10 0.00 -0.06 0.00 0.00 57.16 57.43 3kk4 n GLU 3 Cb 0.46 0.00 -0.02 0.00 -0.06 0.00 0.00 31.44 31.82 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 1.23 0.22 6.31 2.04 -1.95 -3.05 117.51 122.31 3kk4 h ILE 4 Ca 0.00 -0.79 -0.34 0.00 1.00 0.00 0.00 64.86 64.73 3kk4 h ILE 4 Cb 0.00 1.10 0.02 0.00 -0.74 0.00 0.00 36.82 37.20 3kk4 h ILE 4 CO 0.00 0.26 -1.61 -0.26 0.00 0.00 0.00 178.15 176.54 3kk4 h PHE 5 N 0.39 0.86 -0.08 1.37 -1.00 -1.97 -3.34 116.94 113.17 3kk4 h PHE 5 Ca 0.10 -0.62 -0.10 0.00 2.81 0.00 0.00 57.97 60.16 3kk4 h PHE 5 Cb 0.32 -0.03 -0.01 0.00 3.61 0.00 0.00 35.95 39.84 3kk4 h PHE 5 CO 0.02 1.62 -0.38 0.82 -1.61 0.00 0.00 178.31 178.78 3kk4 h ILE 6 N 0.12 1.29 -0.52 -0.55 1.08 -1.97 -3.21 117.51 113.75 3kk4 h ILE 6 Ca -0.30 -1.42 -0.32 0.00 -0.39 0.00 0.00 64.86 62.43 3kk4 h ILE 6 Cb 2.13 1.66 -0.12 0.00 -3.07 0.00 0.00 36.82 37.42 3kk4 h ILE 6 CO 0.23 0.42 0.19 0.54 -0.69 0.00 0.00 178.15 178.84 3kk4 n ARG 7 N -4.06 1.94 -2.21 2.37 1.74 -1.15 -4.90 116.66 110.39 3kk4 n ARG 7 Ca -0.01 -1.52 -0.35 0.00 -0.77 0.00 0.00 57.85 55.20 3kk4 n ARG 7 Cb 0.45 -1.79 0.01 0.00 -1.02 0.00 0.00 32.46 30.10 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 -0.98 2.68 0.12 7.54 0.00 -1.21 -5.00 121.76 124.91 3kk4 s ALA 8 Ca 0.44 0.86 -0.31 0.00 0.00 0.00 0.00 51.96 52.95 3kk4 s ALA 8 Cb 0.28 -3.38 -0.10 0.00 0.00 0.00 0.00 23.12 19.92 3kk4 s ALA 8 CO -0.08 -0.84 1.67 1.21 0.00 0.00 0.00 175.76 177.73 3kk4 s ASN 9 N -1.72 6.53 0.22 0.00 3.84 -1.26 -4.91 114.94 117.64 3kk4 s ASN 9 Ca 0.73 2.63 -0.09 0.00 0.21 0.00 0.00 52.86 56.34 3kk4 s ASN 9 Cb -0.25 -2.58 0.23 0.00 -0.55 0.00 0.00 41.25 38.10 3kk4 s ASN 9 CO 0.28 -0.90 1.86 -0.61 -2.79 0.00 0.00 177.10 174.94 3kk4 h GLN 10 N 7.77 0.92 0.00 0.43 4.15 -1.96 -1.28 115.11 125.14 3kk4 h GLN 10 Ca -0.43 -0.06 -0.03 0.00 0.77 0.00 0.00 58.65 58.91 3kk4 h GLN 10 Cb 1.21 -0.21 -0.00 0.00 0.21 0.00 0.00 27.48 28.68 3kk4 h GLN 10 CO 0.93 0.61 -0.12 -0.09 -1.93 0.00 0.00 178.83 178.23 3kk4 h ARG 11 N 0.95 0.00 0.00 1.69 2.43 -1.96 -2.88 114.38 114.61 3kk4 h ARG 11 Ca 0.31 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.47 3kk4 h ARG 11 Cb 0.03 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.57 3kk4 h ARG 11 CO -0.12 0.12 -0.06 0.66 -1.51 0.00 0.00 179.97 179.07 3kk4 h SER 12 N 0.00 0.00 -0.29 -3.80 4.64 -1.61 -1.50 113.55 110.99 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 0.32 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.41 3kk4 h SER 12 CO 0.02 0.06 0.00 0.00 -0.87 0.00 0.00 176.83 176.03 3kk4 n TYR 13 N -3.79 0.52 -2.70 4.77 0.18 -1.09 -1.06 117.16 113.99 3kk4 n TYR 13 Ca -0.02 -0.59 -0.35 0.00 1.88 0.00 0.00 57.90 58.81 3kk4 n TYR 13 Cb 0.15 -0.09 -0.06 0.00 -0.38 0.00 0.00 39.34 38.96 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 -1.24 6.97 -0.14 9.48 1.04 -0.56 -4.84 113.70 124.42 3kk4 s SER 14 Ca 0.26 1.86 -0.15 0.00 0.48 0.00 0.00 55.95 58.39 3kk4 s SER 14 Cb 0.16 -2.57 -0.05 0.00 0.10 0.00 0.00 66.02 63.67 3kk4 s SER 14 CO 0.13 -0.33 0.36 -0.69 0.98 0.00 0.00 173.24 173.68 3kk4 s VAL 15 N -1.82 5.25 -0.08 5.02 1.01 -1.26 -1.04 120.40 127.48 3kk4 s VAL 15 Ca 0.57 0.70 0.03 0.00 0.00 0.00 0.00 61.98 63.28 3kk4 s VAL 15 Cb -0.17 -3.70 -0.02 0.00 0.00 0.00 0.00 36.38 32.50 3kk4 s VAL 15 CO 0.21 0.38 -0.16 -1.58 0.00 0.00 0.00 175.10 173.95 3kk4 s GLN 16 N 0.42 2.81 -0.07 2.72 0.74 0.14 -4.93 119.66 121.49 3kk4 s GLN 16 Ca 0.20 -0.74 -0.12 0.00 0.05 0.00 0.00 55.36 54.76 3kk4 s GLN 16 Cb -0.14 -2.42 -0.05 0.00 1.10 0.00 0.00 33.01 31.50 3kk4 s GLN 16 CO 0.07 0.43 0.29 0.00 -0.55 0.00 0.00 175.29 175.53 3kk4 s ALA 17 N -0.24 3.75 0.06 1.58 0.00 -1.26 -1.66 121.76 123.99 3kk4 s ALA 17 Ca 0.01 -0.42 0.05 0.00 0.00 0.00 0.00 51.96 51.60 3kk4 s ALA 17 Cb -0.13 -2.23 -0.03 0.00 0.00 0.00 0.00 23.12 20.74 3kk4 s ALA 17 CO 0.03 0.48 -0.14 1.03 0.00 0.00 0.00 175.76 177.16 3kk4 s ARG 18 N -0.83 0.80 -0.20 0.00 0.52 0.27 -4.96 118.95 114.55 3kk4 s ARG 18 Ca 0.19 -0.91 -0.14 0.00 -0.52 0.00 0.00 55.73 54.35 3kk4 s ARG 18 Cb -0.14 -0.79 -0.04 0.00 0.52 0.00 0.00 34.95 34.50 3kk4 s ARG 18 CO 0.08 0.17 0.31 0.45 0.02 0.00 0.00 175.30 176.34 3kk4 s SER 19 N -1.65 6.36 -0.00 0.23 0.15 -1.26 0.27 113.70 117.79 3kk4 s SER 19 Ca -0.02 0.41 0.06 0.00 0.70 0.00 0.00 55.95 57.10 3kk4 s SER 19 Cb -0.10 -2.19 -0.02 0.00 -1.71 0.00 0.00 66.02 62.01 3kk4 s SER 19 CO 0.02 0.01 -0.17 -0.76 1.20 0.00 0.00 173.24 173.53 3kk4 s LEU 20 N 1.01 2.06 -0.49 3.45 2.01 0.93 -4.89 118.68 122.77 3kk4 s LEU 20 Ca 0.15 -0.35 -0.21 0.00 0.01 0.00 0.00 54.13 53.74 3kk4 s LEU 20 Cb -0.14 -0.88 0.04 0.00 0.01 0.00 0.00 46.19 45.22 3kk4 s LEU 20 CO 0.06 0.20 0.69 -0.60 1.01 0.00 0.00 176.35 177.70 3kk4 s ARG 21 N -0.54 3.22 -0.31 1.70 6.06 -1.26 0.07 118.95 127.89 3kk4 s ARG 21 Ca 0.06 -0.57 -0.04 0.00 -2.50 0.00 0.00 55.73 52.69 3kk4 s ARG 21 Cb -0.07 -4.03 0.04 0.00 0.06 0.00 0.00 34.95 30.95 3kk4 s ARG 21 CO -0.00 -1.18 0.04 -0.51 -2.50 0.00 0.00 175.30 171.14 3kk4 s LEU 22 N 2.95 3.96 -1.51 -0.88 1.43 -0.27 -4.47 118.68 119.89 3kk4 s LEU 22 Ca 0.21 -1.11 -0.03 0.00 -1.03 0.00 0.00 54.13 52.17 3kk4 s LEU 22 Cb -0.16 -1.78 0.03 0.00 0.03 0.00 0.00 46.19 44.30 3kk4 s LEU 22 CO 0.16 -0.26 0.28 1.41 0.23 0.00 0.00 176.35 178.17 3kk4 n HIS 23 N 4.73 -1.47 -0.23 0.29 8.25 -1.26 -1.76 115.22 123.77 3kk4 n HIS 23 Ca -0.13 0.69 0.00 0.00 -0.26 0.00 0.00 57.72 58.02 3kk4 n HIS 23 Cb 0.45 -3.19 0.00 0.00 1.12 0.00 0.00 29.99 28.36 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 -2.14 1.31 3.34 -1.41 0.00 -1.26 -5.02 105.19 100.01 3kk4 n GLY 24 Ca -0.27 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.40 3kk4 n GLY 24 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kk4 s VAL 25 N -2.79 3.62 0.03 1.61 1.01 -0.72 -5.04 120.40 118.12 3kk4 s VAL 25 Ca 0.00 -0.46 -0.30 0.00 0.00 0.00 0.00 61.98 61.21 3kk4 s VAL 25 Cb 0.00 -2.69 -0.08 0.00 0.00 0.00 0.00 36.38 33.61 3kk4 s VAL 25 CO 0.00 0.36 1.89 0.00 0.00 0.00 0.00 175.10 177.35 3kk4 s ALA 26 N 1.50 3.61 -0.04 5.51 0.00 -1.26 -1.11 121.76 129.98 3kk4 s ALA 26 Ca 0.05 1.27 0.02 0.00 0.00 0.00 0.00 51.96 53.31 3kk4 s ALA 26 Cb -0.15 -3.82 0.01 0.00 0.00 0.00 0.00 23.12 19.17 3kk4 s ALA 26 CO -0.01 -1.49 -0.08 0.99 0.00 0.00 0.00 175.76 175.17 3kk4 s THR 27 N 4.14 0.76 -0.35 0.00 2.01 0.11 -4.92 115.64 117.39 3kk4 s THR 27 Ca 0.85 -0.30 -0.28 0.00 0.31 0.00 0.00 61.69 62.27 3kk4 s THR 27 Cb -0.41 -0.71 0.02 0.00 0.01 0.00 0.00 72.50 71.40 3kk4 s THR 27 CO 0.39 0.26 1.01 -0.55 -0.69 0.00 0.00 174.62 175.04 3kk4 s SER 28 N 0.52 6.80 -0.22 3.53 0.15 -1.26 -0.05 113.70 123.18 3kk4 s SER 28 Ca -0.08 0.82 -0.10 0.00 0.70 0.00 0.00 55.95 57.28 3kk4 s SER 28 Cb -0.12 -2.51 -0.05 0.00 -1.71 0.00 0.00 66.02 61.63 3kk4 s SER 28 CO 0.01 -0.89 0.15 -0.69 1.20 0.00 0.00 173.24 173.02 3kk4 s VAL 29 N 3.63 5.38 -0.34 4.45 1.01 0.14 -4.92 120.40 129.75 3kk4 s VAL 29 Ca 0.42 0.19 -0.02 0.00 0.00 0.00 0.00 61.98 62.57 3kk4 s VAL 29 Cb -0.12 -3.49 0.07 0.00 0.00 0.00 0.00 36.38 32.85 3kk4 s VAL 29 CO 0.18 0.39 0.08 -0.13 0.00 0.00 0.00 175.10 175.61 3kk4 s ARG 30 N 0.76 2.23 0.04 2.72 0.52 -1.26 -0.57 118.95 123.39 3kk4 s ARG 30 Ca 0.08 -1.49 0.05 0.00 -0.52 0.00 0.00 55.73 53.84 3kk4 s ARG 30 Cb -0.12 -3.34 -0.02 0.00 0.52 0.00 0.00 34.95 31.98 3kk4 s ARG 30 CO 0.02 -0.80 -0.14 -0.51 0.02 0.00 0.00 175.30 173.89 3kk4 s LEU 31 N 1.20 2.19 0.40 2.53 1.43 -0.66 -4.92 118.68 120.84 3kk4 s LEU 31 Ca 0.01 -0.48 -0.26 0.00 -1.03 0.00 0.00 54.13 52.37 3kk4 s LEU 31 Cb -0.21 -0.57 -0.10 0.00 0.03 0.00 0.00 46.19 45.34 3kk4 s LEU 31 CO -0.02 0.01 1.30 -0.62 0.23 0.00 0.00 176.35 177.24 3kk4 n GLU 32 N 1.81 2.04 -0.30 1.70 4.71 -1.26 -0.68 120.64 128.66 3kk4 n GLU 32 Ca -0.19 0.72 0.11 0.00 -0.01 0.00 0.00 57.16 57.79 3kk4 n GLU 32 Cb 0.55 -2.40 0.27 0.00 -1.01 0.00 0.00 31.44 28.85 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 2.27 0.44 -0.21 3.49 5.75 -0.97 -0.39 115.11 125.49 3kk4 h GLN 33 Ca -0.48 -0.03 -0.02 0.00 -0.15 0.00 0.00 58.65 57.98 3kk4 h GLN 33 Cb 1.29 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 29.73 3kk4 h GLN 33 CO 0.61 0.29 0.06 1.25 -2.65 0.00 0.00 178.83 178.39 3kk4 h LEU 34 N 0.45 0.26 -0.36 -2.39 5.85 -1.37 -0.34 115.31 117.40 3kk4 h LEU 34 Ca 0.52 -0.02 -0.05 0.00 0.84 0.00 0.00 57.88 59.16 3kk4 h LEU 34 Cb 0.90 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.85 3kk4 h LEU 34 CO -0.48 0.26 0.04 -0.26 -0.34 0.00 0.00 178.44 177.66 3kk4 h PHE 35 N 0.29 0.67 -0.62 1.25 -1.00 -1.33 -0.41 116.94 115.78 3kk4 h PHE 35 Ca 0.07 -0.10 0.05 0.00 2.81 0.00 0.00 57.97 60.80 3kk4 h PHE 35 Cb 0.11 -0.18 -0.05 0.00 3.61 0.00 0.00 35.95 39.44 3kk4 h PHE 35 CO 0.00 0.69 0.34 -1.49 -1.61 0.00 0.00 178.31 176.25 3kk4 h TRP 36 N 0.45 0.64 -0.77 -0.55 -0.00 -1.16 0.62 115.95 115.17 3kk4 h TRP 36 Ca 0.11 0.02 0.04 0.00 -0.00 0.00 0.00 58.89 59.06 3kk4 h TRP 36 Cb 0.40 -0.19 -0.05 0.00 -0.00 0.00 0.00 29.16 29.32 3kk4 h TRP 36 CO 0.03 0.32 0.48 -0.44 -0.00 0.00 0.00 178.44 178.83 3kk4 h ASP 37 N 0.65 0.78 -0.25 -3.49 3.32 -0.84 -0.87 116.42 115.72 3kk4 h ASP 37 Ca 0.27 0.01 -0.16 0.00 0.02 0.00 0.00 57.03 57.17 3kk4 h ASP 37 Cb 0.15 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 39.54 3kk4 h ASP 37 CO -0.16 0.53 -0.46 0.58 -1.72 0.00 0.00 179.24 178.01 3kk4 h VAL 38 N 0.92 1.30 -0.72 -1.35 2.07 -0.47 -2.36 116.25 115.64 3kk4 h VAL 38 Ca 0.32 -1.66 0.01 0.00 0.82 0.00 0.00 66.70 66.19 3kk4 h VAL 38 Cb 0.07 1.74 -0.04 0.00 -1.52 0.00 0.00 31.29 31.54 3kk4 h VAL 38 CO -0.13 0.53 0.48 -0.07 0.02 0.00 0.00 177.57 178.39 3kk4 h LEU 39 N 0.48 0.83 -0.65 2.57 3.38 -0.72 -0.81 115.31 120.39 3kk4 h LEU 39 Ca 0.01 -0.02 -0.10 0.00 0.09 0.00 0.00 57.88 57.86 3kk4 h LEU 39 Cb 1.06 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.58 3kk4 h LEU 39 CO 0.10 0.60 -0.05 -0.33 0.09 0.00 0.00 178.44 178.85 3kk4 h GLU 40 N 0.98 1.00 -0.54 1.13 5.08 -1.03 -0.28 114.58 120.91 3kk4 h GLU 40 Ca 0.26 -0.34 -0.07 0.00 -1.00 0.00 0.00 59.36 58.21 3kk4 h GLU 40 Cb -0.11 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.04 3kk4 h GLU 40 CO -0.06 1.01 0.05 1.49 -1.00 0.00 0.00 179.01 180.51 3kk4 h GLU 41 N 0.91 0.93 -0.22 2.33 4.81 -0.96 -1.19 114.58 121.18 3kk4 h GLU 41 Ca 0.15 -0.27 -0.01 0.00 -0.13 0.00 0.00 59.36 59.11 3kk4 h GLU 41 Cb 0.60 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.87 3kk4 h GLU 41 CO 0.04 0.92 0.10 0.82 -0.73 0.00 0.00 179.01 180.16 3kk4 h ILE 42 N 0.81 1.14 -0.57 2.32 2.04 -0.94 -0.96 117.51 121.35 3kk4 h ILE 42 Ca 0.16 -0.39 0.02 0.00 1.00 0.00 0.00 64.86 65.65 3kk4 h ILE 42 Cb 0.46 1.00 -0.04 0.00 -0.74 0.00 0.00 36.82 37.51 3kk4 h ILE 42 CO 0.02 0.13 0.35 0.00 0.00 0.00 0.00 178.15 178.65 3kk4 h ALA 43 N 0.97 0.73 -0.50 1.87 0.00 -0.93 -2.75 119.26 118.65 3kk4 h ALA 43 Ca 0.07 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 3kk4 h ALA 43 Cb 0.12 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 3kk4 h ALA 43 CO -0.01 0.09 0.16 0.00 0.00 0.00 0.00 179.25 179.49 3kk4 h ALA 44 N 1.24 1.34 -0.85 0.00 0.00 -0.96 -2.29 119.26 117.74 3kk4 h ALA 44 Ca 0.22 -0.16 0.19 0.00 0.00 0.00 0.00 54.91 55.16 3kk4 h ALA 44 Cb -0.00 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 17.52 3kk4 h ALA 44 CO -0.09 0.48 0.57 0.00 0.00 0.00 0.00 179.25 180.21 3kk4 h ARG 45 N 0.72 0.38 -0.23 0.00 3.08 -0.86 -2.17 114.38 115.30 3kk4 h ARG 45 Ca 0.17 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.19 3kk4 h ARG 45 Cb 0.21 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 30.18 3kk4 h ARG 45 CO -0.01 0.25 0.00 -0.25 -1.07 0.00 0.00 179.97 178.89 3kk4 n ASP 46 N -4.49 3.63 -2.56 7.04 9.92 -0.91 -3.57 116.55 125.62 3kk4 n ASP 46 Ca 0.18 -2.99 -0.06 0.00 -0.53 0.00 0.00 54.79 51.38 3kk4 n ASP 46 Cb 0.65 -0.52 0.01 0.00 -0.64 0.00 0.00 41.12 40.62 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 -0.61 -1.18 3.59 0.44 0.00 -0.82 -5.07 105.19 101.55 3kk4 n GLY 47 Ca 0.20 0.94 -0.31 0.00 0.00 0.00 0.00 46.02 46.85 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 -2.29 2.44 0.34 1.61 1.81 -1.26 -5.00 118.95 116.60 3kk4 s ARG 49 Ca 0.19 -0.81 0.03 0.00 -1.72 0.00 0.00 55.73 53.42 3kk4 s ARG 49 Cb -0.05 -2.45 0.65 0.00 -0.45 0.00 0.00 34.95 32.65 3kk4 s ARG 49 CO 0.60 0.57 1.97 -0.24 -0.68 0.00 0.00 175.30 177.52 3kk4 h VAL 50 N 3.58 1.08 -0.58 3.52 3.04 -1.90 -1.87 116.25 123.11 3kk4 h VAL 50 Ca -0.48 -0.29 -0.08 0.00 -1.01 0.00 0.00 66.70 64.83 3kk4 h VAL 50 Cb 1.17 0.15 -0.02 0.00 -2.01 0.00 0.00 31.29 30.57 3kk4 h VAL 50 CO 0.54 0.16 0.05 0.71 -1.01 0.00 0.00 177.57 178.01 3kk4 h THR 51 N 0.86 1.25 -0.41 3.17 1.35 -1.99 -1.87 112.91 115.26 3kk4 h THR 51 Ca 0.30 -1.04 -0.15 0.00 -0.55 0.00 0.00 66.41 64.98 3kk4 h THR 51 Cb 0.12 0.75 -0.01 0.00 -1.73 0.00 0.00 68.15 67.29 3kk4 h THR 51 CO -0.09 0.38 -0.34 -0.61 -0.25 0.00 0.00 175.52 174.61 3kk4 h GLN 52 N 0.91 0.96 -0.22 4.72 4.15 -1.86 -1.59 115.11 122.19 3kk4 h GLN 52 Ca 0.18 -0.48 0.05 0.00 0.77 0.00 0.00 58.65 59.17 3kk4 h GLN 52 Cb 0.46 0.00 -0.06 0.00 0.21 0.00 0.00 27.48 28.09 3kk4 h GLN 52 CO 0.02 1.14 -0.15 1.25 -1.93 0.00 0.00 178.83 179.16 3kk4 h LEU 53 N 0.79 -0.50 -0.41 -2.39 5.85 -1.12 -0.51 115.31 117.03 3kk4 h LEU 53 Ca 0.08 0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.84 3kk4 h LEU 53 Cb 0.93 0.25 -0.02 0.00 0.37 0.00 0.00 40.66 42.20 3kk4 h LEU 53 CO 0.09 -0.19 0.03 0.40 -0.34 0.00 0.00 178.44 178.42 3kk4 h ILE 54 N -0.15 1.25 -0.81 4.05 2.04 -1.25 -0.53 117.51 122.11 3kk4 h ILE 54 Ca 0.12 -0.96 0.02 0.00 1.00 0.00 0.00 64.86 65.05 3kk4 h ILE 54 Cb 0.34 1.07 -0.05 0.00 -0.74 0.00 0.00 36.82 37.45 3kk4 h ILE 54 CO -0.31 0.33 0.53 -0.33 0.00 0.00 0.00 178.15 178.37 3kk4 h GLU 55 N 0.54 1.02 -0.46 2.37 5.08 -1.11 0.96 114.58 122.98 3kk4 h GLU 55 Ca 0.12 -0.06 -0.09 0.00 -1.00 0.00 0.00 59.36 58.33 3kk4 h GLU 55 Cb 0.43 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 3kk4 h GLU 55 CO 0.02 0.67 -0.07 0.00 -1.00 0.00 0.00 179.01 178.63 3kk4 h ARG 56 N 1.05 0.86 -0.15 2.33 3.08 -0.86 -1.54 114.38 119.14 3kk4 h ARG 56 Ca 0.31 -0.31 0.02 0.00 0.07 0.00 0.00 59.98 60.08 3kk4 h ARG 56 Cb -0.05 -0.06 -0.02 0.00 0.08 0.00 0.00 29.97 29.92 3kk4 h ARG 56 CO -0.09 0.94 -0.00 -0.07 -1.07 0.00 0.00 179.97 179.68 3kk4 h LEU 57 N 0.70 -0.06 -0.34 3.04 3.38 -0.66 -1.14 115.31 120.22 3kk4 h LEU 57 Ca 0.12 0.03 0.07 0.00 0.09 0.00 0.00 57.88 58.19 3kk4 h LEU 57 Cb 0.60 0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.35 3kk4 h LEU 57 CO 0.04 -0.01 -0.06 0.22 0.09 0.00 0.00 178.44 178.72 3kk4 h TYR 58 N 0.05 -0.13 -0.37 1.13 3.20 -0.67 0.25 116.97 120.44 3kk4 h TYR 58 Ca 0.07 0.03 0.06 0.00 3.14 0.00 0.00 58.73 62.03 3kk4 h TYR 58 Cb 0.09 0.11 -0.05 0.00 1.54 0.00 0.00 36.73 38.41 3kk4 h TYR 58 CO -0.15 -0.12 0.03 -0.44 -1.64 0.00 0.00 178.16 175.84 3kk4 h ASP 59 N 0.03 -0.07 0.52 -2.11 3.32 -0.95 -1.14 116.42 116.02 3kk4 h ASP 59 Ca 0.17 0.07 -0.15 0.00 0.02 0.00 0.00 57.03 57.14 3kk4 h ASP 59 Cb 0.25 0.12 -0.01 0.00 0.22 0.00 0.00 39.33 39.90 3kk4 h ASP 59 CO -0.33 -0.00 -0.69 -0.33 -1.72 0.00 0.00 179.24 176.17 3kk4 h GLU 60 N 0.14 0.14 -0.40 3.56 4.39 -0.93 -2.43 114.58 119.05 3kk4 h GLU 60 Ca 0.18 -0.11 -0.08 0.00 0.34 0.00 0.00 59.36 59.68 3kk4 h GLU 60 Cb 0.23 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.89 3kk4 h GLU 60 CO -0.27 0.77 -0.08 1.25 -1.16 0.00 0.00 179.01 179.52 3kk4 h LEU 61 N 0.10 0.76 -0.49 1.33 5.85 -0.65 -0.79 115.31 121.41 3kk4 h LEU 61 Ca -0.01 -0.35 0.05 0.00 0.84 0.00 0.00 57.88 58.40 3kk4 h LEU 61 Cb 1.22 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 42.00 3kk4 h LEU 61 CO 0.10 0.94 0.24 0.58 -0.34 0.00 0.00 178.44 179.95 3kk4 h VAL 62 N 0.57 0.94 -0.73 1.05 2.07 -1.13 -0.94 116.25 118.08 3kk4 h VAL 62 Ca 0.10 -0.16 -0.03 0.00 0.82 0.00 0.00 66.70 67.44 3kk4 h VAL 62 Cb 0.59 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.76 3kk4 h VAL 62 CO 0.04 0.08 0.34 1.56 0.02 0.00 0.00 177.57 179.61 3kk4 h GLN 63 N 0.46 1.04 0.03 1.57 4.20 -1.23 0.34 115.11 121.52 3kk4 h GLN 63 Ca 0.22 -0.15 -0.16 0.00 0.06 0.00 0.00 58.65 58.63 3kk4 h GLN 63 Cb 0.15 -0.19 0.01 0.00 0.30 0.00 0.00 27.48 27.75 3kk4 h GLN 63 CO -0.17 0.81 -0.63 -0.92 -0.67 0.00 0.00 178.83 177.25 3kk4 h TYR 64 N 1.04 0.58 0.00 2.96 3.20 -0.86 -3.37 116.97 120.52 3kk4 h TYR 64 Ca 0.25 -0.34 0.00 0.00 3.14 0.00 0.00 58.73 61.79 3kk4 h TYR 64 Cb 0.11 -0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.33 3kk4 h TYR 64 CO 0.01 1.17 -0.93 0.54 -1.64 0.00 0.00 178.16 177.32 3kk4 n ARG 65 N -4.21 1.48 0.00 1.82 5.12 -0.38 -4.99 116.66 115.49 3kk4 n ARG 65 Ca -0.11 -0.03 0.00 0.00 -1.93 0.00 0.00 57.85 55.78 3kk4 n ARG 65 Cb 0.70 -1.28 0.00 0.00 -1.16 0.00 0.00 32.46 30.71 3kk4 n ARG 65 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 3kk4 n GLY 66 N 1.41 3.17 3.59 -0.13 0.00 0.12 -4.98 105.19 108.37 3kk4 n GLY 66 Ca 0.02 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.45 1.49 -0.68 1.61 -1.05 -1.20 -4.86 118.70 113.55 3kk4 s GLU 67 Ca 0.00 -1.07 0.04 0.00 -0.15 0.00 0.00 54.97 53.79 3kk4 s GLU 67 Cb 0.00 0.50 0.30 0.00 -0.44 0.00 0.00 34.13 34.49 3kk4 s GLU 67 CO 0.00 -0.63 0.99 0.00 0.95 0.00 0.00 175.26 176.57 3kk4 n ALA 68 N -0.36 4.60 -1.54 -0.84 0.00 -1.26 -4.12 120.51 116.98 3kk4 n ALA 68 Ca -0.05 -4.74 -0.34 0.00 0.00 0.00 0.00 53.44 48.31 3kk4 n ALA 68 Cb 0.62 -1.06 0.05 0.00 0.00 0.00 0.00 19.45 19.06 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 -3.09 2.43 -1.45 0.00 0.00 -1.26 -3.84 121.76 114.55 3kk4 s ALA 69 Ca 0.43 0.71 -0.08 0.00 0.00 0.00 0.00 51.96 53.02 3kk4 s ALA 69 Cb 0.20 -3.37 0.05 0.00 0.00 0.00 0.00 23.12 20.00 3kk4 s ALA 69 CO -0.06 -1.32 0.84 0.09 0.00 0.00 0.00 175.76 175.30 3kk4 n ASN 70 N -2.23 -3.12 -0.14 0.00 3.02 -1.26 -4.85 115.26 106.67 3kk4 n ASN 70 Ca 0.12 -0.82 -0.10 0.00 -0.03 0.00 0.00 54.58 53.75 3kk4 n ASN 70 Cb 0.51 -3.87 0.03 0.00 -0.61 0.00 0.00 39.78 35.85 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 -1.98 1.06 -0.42 3.10 3.57 -2.00 0.78 116.94 121.06 3kk4 h PHE 71 Ca -0.60 -0.25 -0.04 0.00 3.53 0.00 0.00 57.97 60.62 3kk4 h PHE 71 Cb 1.37 -0.25 -0.02 0.00 2.79 0.00 0.00 35.95 39.84 3kk4 h PHE 71 CO 0.53 1.05 0.11 1.15 -2.23 0.00 0.00 178.31 178.91 3kk4 h THR 72 N 0.81 1.23 -0.78 4.41 2.02 -1.92 -0.52 112.91 118.15 3kk4 h THR 72 Ca 0.11 -0.79 0.03 0.00 0.77 0.00 0.00 66.41 66.53 3kk4 h THR 72 Cb 0.77 0.94 -0.05 0.00 -1.74 0.00 0.00 68.15 68.07 3kk4 h THR 72 CO 0.06 0.28 0.50 0.28 0.37 0.00 0.00 175.52 177.01 3kk4 h SER 73 N 0.55 0.84 -0.38 4.18 0.02 -1.85 -2.06 113.55 114.84 3kk4 h SER 73 Ca 0.13 -0.01 0.05 0.00 -0.84 0.00 0.00 61.79 61.13 3kk4 h SER 73 Cb 0.31 -0.19 -0.05 0.00 0.14 0.00 0.00 62.40 62.61 3kk4 h SER 73 CO 0.00 0.58 0.10 0.15 -1.14 0.00 0.00 176.83 176.52 3kk4 h PHE 74 N 0.99 0.16 -0.82 3.45 3.57 -0.46 -1.28 116.94 122.55 3kk4 h PHE 74 Ca 0.31 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.86 3kk4 h PHE 74 Cb -0.01 -0.02 -0.05 0.00 2.79 0.00 0.00 35.95 38.67 3kk4 h PHE 74 CO -0.03 0.04 0.52 -0.07 -2.23 0.00 0.00 178.31 176.55 3kk4 h LEU 75 N 0.23 0.87 -0.57 0.59 3.38 -0.80 0.22 115.31 119.24 3kk4 h LEU 75 Ca 0.18 -0.01 0.02 0.00 0.09 0.00 0.00 57.88 58.16 3kk4 h LEU 75 Cb 0.19 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.71 3kk4 h LEU 75 CO -0.22 0.60 0.35 0.03 0.09 0.00 0.00 178.44 179.30 3kk4 h ARG 76 N 1.02 0.69 -0.07 1.13 3.08 -0.99 -2.32 114.38 116.93 3kk4 h ARG 76 Ca 0.32 -0.04 -0.10 0.00 0.07 0.00 0.00 59.98 60.23 3kk4 h ARG 76 Cb -0.00 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 29.88 3kk4 h ARG 76 CO -0.11 0.46 -0.43 0.28 -1.07 0.00 0.00 179.97 179.10 3kk4 h VAL 77 N 0.71 1.32 -0.58 2.04 2.07 -0.74 -1.58 116.25 119.48 3kk4 h VAL 77 Ca 0.22 -1.53 0.07 0.00 0.82 0.00 0.00 66.70 66.28 3kk4 h VAL 77 Cb -0.01 1.74 -0.06 0.00 -1.52 0.00 0.00 31.29 31.44 3kk4 h VAL 77 CO -0.08 0.45 0.26 0.00 0.02 0.00 0.00 177.57 178.22 3kk4 h LEU 80 N 0.58 0.45 -1.13 0.00 5.85 -1.01 -2.70 115.31 117.36 3kk4 h LEU 80 Ca 0.12 -0.27 -0.04 0.00 0.84 0.00 0.00 57.88 58.52 3kk4 h LEU 80 Cb 0.52 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 41.40 3kk4 h LEU 80 CO 0.03 0.61 0.17 0.03 -0.34 0.00 0.00 178.44 178.94 3kk4 h ARG 81 N 0.27 0.79 -0.45 1.25 3.08 -0.95 0.79 114.38 119.16 3kk4 h ARG 81 Ca 0.08 -0.14 0.05 0.00 0.07 0.00 0.00 59.98 60.04 3kk4 h ARG 81 Cb 0.36 -0.13 -0.04 0.00 0.08 0.00 0.00 29.97 30.23 3kk4 h ARG 81 CO 0.01 0.68 0.19 -0.92 -1.07 0.00 0.00 179.97 178.86 3kk4 h TYR 82 N 0.77 0.35 -0.20 3.04 3.20 -1.17 0.87 116.97 123.83 3kk4 h TYR 82 Ca 0.18 0.02 -0.16 0.00 3.14 0.00 0.00 58.73 61.91 3kk4 h TYR 82 Cb 0.22 -0.09 0.00 0.00 1.54 0.00 0.00 36.73 38.40 3kk4 h TYR 82 CO 0.01 0.15 -0.51 1.96 -1.64 0.00 0.00 178.16 178.14 3kk4 h GLN 83 N 0.39 0.70 -0.42 1.82 1.08 -1.12 -1.28 115.11 116.28 3kk4 h GLN 83 Ca 0.20 -0.49 0.07 0.00 -1.45 0.00 0.00 58.65 56.99 3kk4 h GLN 83 Cb 0.16 0.07 -0.06 0.00 -0.05 0.00 0.00 27.48 27.60 3kk4 h GLN 83 CO -0.18 1.11 0.08 0.28 -0.95 0.00 0.00 178.83 179.17 3kk4 h VAL 84 N 0.41 0.77 -0.29 -0.54 2.07 -0.65 0.13 116.25 118.14 3kk4 h VAL 84 Ca -0.01 -0.07 -0.09 0.00 0.82 0.00 0.00 66.70 67.35 3kk4 h VAL 84 Cb 1.12 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 31.43 3kk4 h VAL 84 CO 0.11 0.04 -0.20 -0.07 0.02 0.00 0.00 177.57 177.47 3kk4 h LEU 85 N 0.20 0.54 -0.56 2.57 3.38 -0.76 -0.05 115.31 120.63 3kk4 h LEU 85 Ca 0.20 -0.17 -0.06 0.00 0.09 0.00 0.00 57.88 57.94 3kk4 h LEU 85 Cb 0.25 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 3kk4 h LEU 85 CO -0.27 0.74 0.11 1.56 0.09 0.00 0.00 178.44 180.66 3kk4 h GLN 86 N 0.49 0.92 -0.79 1.13 4.20 -0.75 -0.10 115.11 120.20 3kk4 h GLN 86 Ca 0.08 -0.24 -0.00 0.00 0.06 0.00 0.00 58.65 58.55 3kk4 h GLN 86 Cb 0.61 -0.11 -0.04 0.00 0.30 0.00 0.00 27.48 28.24 3kk4 h GLN 86 CO 0.04 0.87 0.48 0.00 -0.67 0.00 0.00 178.83 179.56 3kk4 h ALA 87 N 1.00 1.36 0.00 3.87 0.00 -0.10 -1.85 119.26 123.55 3kk4 h ALA 87 Ca 0.17 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3kk4 h ALA 87 Cb 0.39 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3kk4 h ALA 87 CO 0.01 0.56 0.00 0.39 0.00 0.00 0.00 179.25 180.21 3kk4 n GLU 88 N -4.38 0.02 -1.01 0.00 -0.58 -0.09 -4.91 120.64 109.68 3kk4 n GLU 88 Ca 0.09 0.06 -0.00 0.00 -0.42 0.00 0.00 57.16 56.89 3kk4 n GLU 88 Cb 0.06 -1.50 -0.00 0.00 -0.57 0.00 0.00 31.44 29.43 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 1.10 0.47 0.07 0.62 0.00 -0.70 -4.93 105.19 101.83 3kk4 n GLY 89 Ca 0.06 -0.33 -0.07 0.00 0.00 0.00 0.00 46.02 45.68 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 0.65 0.00 -5.25 1.61 3.08 -1.26 -3.43 114.38 109.78 3kk4 h ARG 90 Ca -0.01 0.00 -0.66 0.00 0.07 0.00 0.00 59.98 59.38 3kk4 h ARG 90 Cb 0.06 0.00 -0.28 0.00 0.08 0.00 0.00 29.97 29.82 3kk4 h ARG 90 CO 0.01 0.70 -0.78 0.42 -1.07 0.00 0.00 179.97 179.25 3kk4 s ILE 91 N -2.66 2.88 0.24 2.04 1.01 -0.94 -4.74 121.20 119.03 3kk4 s ILE 91 Ca -0.02 -0.71 -0.31 0.00 0.00 0.00 0.00 60.65 59.61 3kk4 s ILE 91 Cb 0.09 -2.21 -0.12 0.00 0.01 0.00 0.00 42.46 40.22 3kk4 s ILE 91 CO 0.82 0.52 1.64 -2.65 0.00 0.00 0.00 174.94 175.27 3kk4 n PRO 92 N 3.81 2.64 -1.60 2.79 -0.02 -1.26 -4.04 135.00 137.32 3kk4 n PRO 92 Ca -0.19 0.95 -0.40 0.00 -2.02 0.00 0.00 63.50 61.84 3kk4 n PRO 92 Cb 0.52 -2.75 -0.02 0.00 -0.02 0.00 0.00 33.50 31.24 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 3.08 6.86 -3.50 3.55 0.00 -1.26 -4.72 120.51 124.52 3kk4 n ALA 93 Ca 0.13 -3.76 -0.17 0.00 0.00 0.00 0.00 53.44 49.64 3kk4 n ALA 93 Cb 0.35 -3.27 -0.12 0.00 0.00 0.00 0.00 19.45 16.40 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 1.96 1.10 0.00 0.00 -1.08 -1.26 -5.05 116.67 112.35 3kk4 s ASP 94 Ca 0.60 -0.06 0.03 0.00 -0.52 0.00 0.00 52.55 52.60 3kk4 s ASP 94 Cb 0.17 0.51 0.18 0.00 -1.46 0.00 0.00 42.92 42.31 3kk4 s ASP 94 CO -0.07 -0.31 0.99 0.00 0.52 0.00 0.00 175.17 176.30 3kk4 n ALA 95 N 5.33 2.39 0.75 3.66 0.00 -1.26 -2.56 120.51 128.82 3kk4 n ALA 95 Ca -0.05 -0.02 0.08 0.00 0.00 0.00 0.00 53.44 53.45 3kk4 n ALA 95 Cb 0.50 -1.05 -0.10 0.00 0.00 0.00 0.00 19.45 18.80 3kk4 n ALA 95 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3kk4 n THR 96 N -0.55 0.00 -3.06 0.00 -2.24 -1.26 -4.27 114.28 102.90 3kk4 n THR 96 Ca 0.02 -0.12 -0.42 0.00 -2.27 0.00 0.00 64.05 61.27 3kk4 n THR 96 Cb 0.01 0.96 -0.06 0.00 -2.10 0.00 0.00 70.33 69.14 3kk4 n THR 96 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3kk4 s VAL 97 N -2.61 4.85 0.35 2.28 1.01 -1.06 -5.00 120.40 120.23 3kk4 s VAL 97 Ca 0.06 0.78 -0.28 0.00 0.00 0.00 0.00 61.98 62.53 3kk4 s VAL 97 Cb 0.13 -4.10 -0.12 0.00 0.00 0.00 0.00 36.38 32.29 3kk4 s VAL 97 CO 0.69 -0.30 1.38 -2.65 0.00 0.00 0.00 175.10 174.22 3kk4 n PRO 98 N 6.12 2.37 -0.08 2.72 -0.02 -1.23 -4.87 135.00 140.00 3kk4 n PRO 98 Ca 0.00 0.83 -0.03 0.00 -2.02 0.00 0.00 63.50 62.29 3kk4 n PRO 98 Cb 0.48 -2.48 0.20 0.00 -0.02 0.00 0.00 33.50 31.69 3kk4 n PRO 98 CO 0.00 0.00 0.00 0.82 1.98 0.00 0.00 175.50 178.30 3kk4 h ILE 99 N 2.75 1.23 0.00 4.25 1.08 -1.92 -1.83 117.51 123.06 3kk4 h ILE 99 Ca -0.48 -0.93 0.00 0.00 -0.39 0.00 0.00 64.86 63.06 3kk4 h ILE 99 Cb 1.26 0.88 0.00 0.00 -3.07 0.00 0.00 36.82 35.89 3kk4 h ILE 99 CO 0.64 0.33 0.00 0.54 -0.69 0.00 0.00 178.15 178.96 3kk4 n ARG 100 N -4.24 0.12 0.26 2.37 1.74 -1.26 -1.33 116.66 114.31 3kk4 n ARG 100 Ca 0.02 0.55 0.15 0.00 -0.77 0.00 0.00 57.85 57.81 3kk4 n ARG 100 Cb 0.28 -1.83 0.50 0.00 -1.02 0.00 0.00 32.46 30.39 3kk4 n ARG 100 CO 0.00 0.00 0.00 0.77 -1.52 0.00 0.00 177.63 176.88 3kk4 h SER 101 N 0.00 0.00 -3.94 0.55 0.02 -1.69 -3.47 113.55 105.02 3kk4 h SER 101 Ca 0.00 0.00 -0.48 0.00 -0.84 0.00 0.00 61.79 60.47 3kk4 h SER 101 Cb 0.08 0.00 0.06 0.00 0.14 0.00 0.00 62.40 62.69 3kk4 h SER 101 CO 0.00 0.01 0.26 -0.76 -1.14 0.00 0.00 176.83 175.20 3kk4 s LEU 102 N -6.21 3.13 -0.56 5.07 1.43 -0.44 -5.02 118.68 116.08 3kk4 s LEU 102 Ca 0.03 0.87 -0.17 0.00 -1.03 0.00 0.00 54.13 53.83 3kk4 s LEU 102 Cb 0.08 -3.69 0.12 0.00 0.03 0.00 0.00 46.19 42.72 3kk4 s LEU 102 CO 0.59 -1.14 0.58 -0.62 0.23 0.00 0.00 176.35 175.99 3kk4 s ASP 103 N -4.32 6.19 0.40 2.29 -1.08 -1.26 -4.94 116.67 113.95 3kk4 s ASP 103 Ca 0.55 -1.61 0.11 0.00 -0.52 0.00 0.00 52.55 51.08 3kk4 s ASP 103 Cb -0.11 -2.25 0.92 0.00 -1.46 0.00 0.00 42.92 40.03 3kk4 s ASP 103 CO 0.47 -0.95 1.96 0.00 0.52 0.00 0.00 175.17 177.17 3kk4 h ALA 104 N 9.01 1.91 -0.70 3.66 0.00 -1.95 -0.66 119.26 130.52 3kk4 h ALA 104 Ca -0.30 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.59 3kk4 h ALA 104 Cb 1.10 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.73 3kk4 h ALA 104 CO 1.06 -0.06 0.39 0.37 0.00 0.00 0.00 179.25 181.01 3kk4 h GLN 105 N 0.54 0.98 -0.60 0.00 4.15 -1.99 -1.42 115.11 116.78 3kk4 h GLN 105 Ca 0.31 -0.11 -0.08 0.00 0.77 0.00 0.00 58.65 59.54 3kk4 h GLN 105 Cb 0.51 -0.19 -0.02 0.00 0.21 0.00 0.00 27.48 27.98 3kk4 h GLN 105 CO -0.10 0.72 0.05 0.00 -1.93 0.00 0.00 178.83 177.57 3kk4 h ALA 106 N 1.20 0.96 -0.71 3.38 0.00 -1.58 -1.84 119.26 120.67 3kk4 h ALA 106 Ca 0.25 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 3kk4 h ALA 106 Cb 0.02 -0.23 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 3kk4 h ALA 106 CO -0.04 0.64 0.44 0.28 0.00 0.00 0.00 179.25 180.57 3kk4 h VAL 107 N 0.93 1.20 0.00 0.00 2.07 -0.75 -3.21 116.25 116.49 3kk4 h VAL 107 Ca 0.18 -0.42 0.00 0.00 0.82 0.00 0.00 66.70 67.28 3kk4 h VAL 107 Cb 0.47 0.20 0.00 0.00 -1.52 0.00 0.00 31.29 30.44 3kk4 h VAL 107 CO 0.02 0.20 -0.94 0.18 0.02 0.00 0.00 177.57 177.05 3kk4 n LEU 108 N -4.55 0.69 -4.65 2.57 4.77 -0.58 -4.91 117.00 110.34 3kk4 n LEU 108 Ca 0.06 0.18 -0.46 0.00 -0.03 0.00 0.00 56.01 55.77 3kk4 n LEU 108 Cb 0.05 -0.11 -0.04 0.00 -2.33 0.00 0.00 43.42 40.99 3kk4 n LEU 108 CO 0.37 -0.07 1.60 -1.14 -1.33 0.00 0.00 177.39 176.81 3kk4 n ARG 109 N -2.27 2.35 -1.11 3.23 0.63 -0.70 -2.58 116.66 116.21 3kk4 n ARG 109 Ca 0.01 0.84 -0.04 0.00 -0.92 0.00 0.00 57.85 57.74 3kk4 n ARG 109 Cb 0.48 -2.84 -0.02 0.00 0.45 0.00 0.00 32.46 30.54 3kk4 n ARG 109 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 3kk4 n GLY 110 N 4.74 0.67 3.75 5.14 0.00 -1.26 -5.02 105.19 113.22 3kk4 n GLY 110 Ca 0.24 -0.57 -0.31 0.00 0.00 0.00 0.00 46.02 45.38 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 -0.88 2.81 0.56 0.99 1.43 -1.07 -5.00 118.68 117.53 3kk4 s LEU 111 Ca 0.00 1.73 -0.20 0.00 -1.03 0.00 0.00 54.13 54.63 3kk4 s LEU 111 Cb 0.00 -4.35 -0.06 0.00 0.03 0.00 0.00 46.19 41.81 3kk4 s LEU 111 CO 0.00 -2.22 1.04 -2.65 0.23 0.00 0.00 176.35 172.75 3kk4 n PRO 112 N -3.64 1.12 0.28 1.29 -0.02 -1.26 -4.89 135.00 127.88 3kk4 n PRO 112 Ca 0.09 0.42 0.17 0.00 -2.02 0.00 0.00 63.50 62.16 3kk4 n PRO 112 Cb 0.54 -2.22 0.75 0.00 -0.02 0.00 0.00 33.50 32.54 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 0.84 1.03 0.00 3.55 0.00 -1.94 -1.73 119.26 121.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.13 3kk4 h ALA 113 CO 0.53 0.04 0.00 0.27 0.00 0.00 0.00 179.25 180.09 3kk4 n ASN 114 N -3.17 0.00 -0.00 0.00 6.94 -1.26 -3.72 115.26 114.05 3kk4 n ASN 114 Ca -0.00 -0.26 0.10 0.00 -0.02 0.00 0.00 54.58 54.40 3kk4 n ASN 114 Cb 0.28 -0.24 -0.13 0.00 -2.36 0.00 0.00 39.78 37.32 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 -1.24 0.72 -3.66 -4.53 4.77 -0.65 -5.03 117.00 107.38 3kk4 n LEU 115 Ca 0.16 -0.36 -0.09 0.00 -0.03 0.00 0.00 56.01 55.69 3kk4 n LEU 115 Cb 0.22 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.29 3kk4 n LEU 115 CO 0.22 0.18 0.46 -0.72 -1.33 0.00 0.00 177.39 176.20 3kk4 s TYR 116 N -3.14 -0.33 -0.14 -1.77 -0.00 -1.24 -5.04 117.35 105.68 3kk4 s TYR 116 Ca 0.04 -0.00 -0.04 0.00 -0.00 0.00 0.00 57.07 57.06 3kk4 s TYR 116 Cb 0.15 0.64 -0.03 0.00 -0.00 0.00 0.00 41.96 42.72 3kk4 s TYR 116 CO 0.88 -1.03 0.01 0.34 -0.00 0.00 0.00 175.55 175.74 3kk4 s ASP 117 N -2.84 5.20 0.51 -0.18 -1.08 -1.26 -4.87 116.67 112.15 3kk4 s ASP 117 Ca 0.07 0.02 0.31 0.00 -0.52 0.00 0.00 52.55 52.43 3kk4 s ASP 117 Cb -0.04 -1.75 1.08 0.00 -1.46 0.00 0.00 42.92 40.76 3kk4 s ASP 117 CO -0.02 0.24 1.88 0.77 0.52 0.00 0.00 175.17 178.56 3kk4 h SER 118 N 6.21 0.00 -2.90 -0.34 4.64 -2.01 -3.44 113.55 115.71 3kk4 h SER 118 Ca -0.39 0.00 -0.56 0.00 -0.47 0.00 0.00 61.79 60.37 3kk4 h SER 118 Cb 1.18 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.24 3kk4 h SER 118 CO 0.63 0.00 0.89 -0.60 -0.87 0.00 0.00 176.83 176.88 3kk4 s ARG 119 N -3.53 4.24 0.56 4.77 3.52 -1.26 -5.00 118.95 122.25 3kk4 s ARG 119 Ca 0.03 1.73 -0.18 0.00 -0.13 0.00 0.00 55.73 57.17 3kk4 s ARG 119 Cb 0.08 -3.75 -0.05 0.00 -1.56 0.00 0.00 34.95 29.67 3kk4 s ARG 119 CO 0.58 -0.68 1.11 -2.14 -0.81 0.00 0.00 175.30 173.35 3kk4 s PRO 120 N 3.34 3.28 0.90 5.12 0.02 -1.26 -5.01 135.00 141.39 3kk4 s PRO 120 Ca 0.57 1.51 -0.10 0.00 0.02 0.00 0.00 61.00 63.00 3kk4 s PRO 120 Cb -0.24 -2.01 0.14 0.00 0.02 0.00 0.00 34.50 32.42 3kk4 s PRO 120 CO 0.17 -0.88 1.14 -0.51 -0.33 0.00 0.00 177.00 176.59 3kk4 s LEU 121 N -4.03 2.81 0.00 -5.54 1.43 -1.26 -5.16 118.68 106.93 3kk4 s LEU 121 Ca 0.70 2.13 0.12 0.00 -1.03 0.00 0.00 54.13 56.05 3kk4 s LEU 121 Cb -0.22 -4.53 0.73 0.00 0.03 0.00 0.00 46.19 42.21 3kk4 s LEU 121 CO 0.30 -3.01 1.16 0.61 0.23 0.00 0.00 176.35 175.64