#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s h TYR 2 N 0.00 -0.76 0.00 2.98 3.20 -2.06 0.35 116.97 120.69 2k1s h TYR 2 Ca 0.00 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.90 2k1s h TYR 2 Cb 0.00 0.35 0.00 0.00 1.54 0.00 0.00 36.73 38.62 2k1s h TYR 2 CO 0.00 -0.37 -1.02 -0.12 -1.64 0.00 0.00 178.16 175.01 2k1s n MET 3 N -5.39 0.40 -0.05 1.82 1.56 -1.26 -3.64 117.12 110.57 2k1s n MET 3 Ca -0.04 0.03 -0.12 0.00 -0.27 0.00 0.00 57.70 57.30 2k1s n MET 3 Cb 0.30 -1.67 -0.07 0.00 2.15 0.00 0.00 33.22 33.94 2k1s n MET 3 CO 0.00 0.00 0.00 0.22 -0.73 0.00 0.00 175.97 175.46 2k1s h ASP 4 N 0.00 0.28 1.21 6.12 3.58 -1.82 -2.60 116.42 123.19 2k1s h ASP 4 Ca 0.00 -0.38 0.00 0.00 0.42 0.00 0.00 57.03 57.07 2k1s h ASP 4 Cb 0.83 -0.08 0.00 0.00 1.72 0.00 0.00 39.33 41.80 2k1s h ASP 4 CO 0.00 0.59 0.00 1.62 -2.88 0.00 0.00 179.24 178.57 2k1s h VAL 5 N -0.03 0.00 -0.43 2.25 3.04 -0.47 -2.42 116.25 118.19 2k1s h VAL 5 Ca 0.04 -0.60 -0.04 0.00 -1.01 0.00 0.00 66.70 65.09 2k1s h VAL 5 Cb 0.47 1.60 -0.02 0.00 -2.01 0.00 0.00 31.29 31.33 2k1s h VAL 5 CO 0.02 0.00 0.13 -0.61 -1.01 0.00 0.00 177.57 176.09 2k1s h GLN 6 N 0.00 0.67 -0.77 4.17 4.15 -1.57 -0.41 115.11 121.35 2k1s h GLN 6 Ca 0.00 -0.15 -0.04 0.00 0.77 0.00 0.00 58.65 59.24 2k1s h GLN 6 Cb 0.61 -0.09 -0.03 0.00 0.21 0.00 0.00 27.48 28.17 2k1s h GLN 6 CO 0.00 0.66 0.33 1.49 -1.93 0.00 0.00 178.83 179.38 2k1s h GLU 7 N 0.55 1.13 -0.60 1.69 4.81 -1.07 -2.03 114.58 119.07 2k1s h GLU 7 Ca 0.14 -0.19 -0.01 0.00 -0.13 0.00 0.00 59.36 59.17 2k1s h GLU 7 Cb 0.27 -0.19 -0.03 0.00 0.63 0.00 0.00 28.75 29.43 2k1s h GLU 7 CO -0.00 0.90 0.34 0.00 -0.73 0.00 0.00 179.01 179.52 2k1s h ALA 8 N 1.17 0.77 -0.69 2.92 0.00 -1.18 0.13 119.26 122.38 2k1s h ALA 8 Ca 0.26 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 2k1s h ALA 8 Cb 0.18 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 2k1s h ALA 8 CO -0.03 0.28 0.36 0.87 0.00 0.00 0.00 179.25 180.73 2k1s h LYS 9 N 0.81 0.98 -0.53 0.00 1.57 -0.77 0.96 116.57 119.58 2k1s h LYS 9 Ca 0.21 -0.13 -0.12 0.00 -1.87 0.00 0.00 60.65 58.75 2k1s h LYS 9 Cb 0.03 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.14 2k1s h LYS 9 CO -0.04 0.75 -0.13 -0.07 -0.57 0.00 0.00 179.45 179.40 2k1s h LEU 10 N 0.95 1.03 -1.58 2.94 3.38 -1.04 -1.85 115.31 119.14 2k1s h LEU 10 Ca 0.24 -0.35 -0.03 0.00 0.09 0.00 0.00 57.88 57.83 2k1s h LEU 10 Cb 0.07 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.53 2k1s h LEU 10 CO -0.04 1.15 -0.16 -0.09 0.09 0.00 0.00 178.44 179.39 2k1s h ARG 11 N 0.91 0.00 0.02 1.13 2.43 -0.33 0.10 114.38 118.63 2k1s h ARG 11 Ca 0.14 0.00 -0.22 0.00 -0.81 0.00 0.00 59.98 59.09 2k1s h ARG 11 Cb 0.70 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.22 2k1s h ARG 11 CO 0.05 0.16 -1.04 0.22 -1.51 0.00 0.00 179.97 177.85 2k1s h ASP 12 N 0.00 0.06 0.26 -3.80 3.58 -0.35 -3.26 116.42 112.91 2k1s h ASP 12 Ca -0.00 -0.07 -0.34 0.00 0.42 0.00 0.00 57.03 57.05 2k1s h ASP 12 Cb 0.51 -0.02 -0.03 0.00 1.72 0.00 0.00 39.33 41.51 2k1s h ASP 12 CO 0.02 1.05 -1.92 0.29 -2.88 0.00 0.00 179.24 175.80 2k1s n LYS 13 N -3.37 0.70 -0.06 0.28 5.02 -0.74 -4.20 118.16 115.79 2k1s n LYS 13 Ca -0.01 0.26 0.12 0.00 -2.02 0.00 0.00 58.31 56.65 2k1s n LYS 13 Cb 0.95 -1.73 0.43 0.00 -0.02 0.00 0.00 35.03 34.66 2k1s n LYS 13 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 2k1s n MET 14 N -3.27 1.68 -2.34 1.97 2.81 -0.03 -4.63 117.12 113.32 2k1s n MET 14 Ca -0.27 -1.02 -0.35 0.00 -1.81 0.00 0.00 57.70 54.25 2k1s n MET 14 Cb 1.05 -1.42 -0.04 0.00 -0.71 0.00 0.00 33.22 32.11 2k1s n MET 14 CO 0.00 0.00 0.00 -0.98 1.51 0.00 0.00 175.97 176.50 2k1s s ARG 15 N -1.85 3.18 0.00 0.03 1.70 -1.23 -2.86 118.95 117.92 2k1s s ARG 15 Ca 0.34 -0.92 0.00 0.00 -0.47 0.00 0.00 55.73 54.68 2k1s s ARG 15 Cb 0.18 -5.26 0.00 0.00 -0.57 0.00 0.00 34.95 29.30 2k1s s ARG 15 CO 0.28 -2.77 0.00 0.41 -1.08 0.00 0.00 175.30 172.15 2k1s n GLY 16 N 6.65 1.61 0.10 3.88 0.00 -1.26 -4.97 105.19 111.19 2k1s n GLY 16 Ca 0.38 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 46.32 2k1s n GLY 16 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2k1s h THR 17 N 0.00 1.58 0.00 2.61 1.35 -1.78 -3.47 112.91 113.20 2k1s h THR 17 Ca 0.00 -2.93 0.00 0.00 -0.55 0.00 0.00 66.41 62.93 2k1s h THR 17 Cb 0.00 2.63 0.00 0.00 -1.73 0.00 0.00 68.15 69.05 2k1s h THR 17 CO 0.00 0.84 0.00 0.61 -0.25 0.00 0.00 175.52 176.72 2k1s n GLY 18 N 1.05 2.47 3.67 5.82 0.00 -1.26 -4.96 105.19 111.99 2k1s n GLY 18 Ca -0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 2k1s n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 19 N -2.26 3.58 -0.19 1.61 1.01 -1.26 -4.65 120.40 118.24 2k1s s VAL 19 Ca 0.00 0.82 -0.26 0.00 0.00 0.00 0.00 61.98 62.53 2k1s s VAL 19 Cb 0.00 -3.53 -0.01 0.00 0.00 0.00 0.00 36.38 32.85 2k1s s VAL 19 CO 0.00 -0.05 0.89 -0.44 0.00 0.00 0.00 175.10 175.50 2k1s s SER 20 N 2.80 6.99 -0.81 3.32 0.01 -0.55 -4.78 113.70 120.69 2k1s s SER 20 Ca 0.70 1.22 -0.18 0.00 1.31 0.00 0.00 55.95 59.00 2k1s s SER 20 Cb -0.33 -2.48 0.14 0.00 0.21 0.00 0.00 66.02 63.56 2k1s s SER 20 CO 0.28 -0.47 0.94 -0.69 0.41 0.00 0.00 173.24 173.71 2k1s s VAL 21 N 2.45 4.88 -0.38 3.43 1.01 -1.26 -0.25 120.40 130.28 2k1s s VAL 21 Ca 0.40 -1.50 -0.01 0.00 0.00 0.00 0.00 61.98 60.88 2k1s s VAL 21 Cb -0.16 -4.64 0.11 0.00 0.00 0.00 0.00 36.38 31.68 2k1s s VAL 21 CO 0.11 -1.32 0.15 -0.89 0.00 0.00 0.00 175.10 173.15 2k1s s THR 22 N 2.33 2.94 -0.40 3.92 2.01 0.04 -5.00 115.64 121.48 2k1s s THR 22 Ca 0.24 -2.15 -0.16 0.00 0.31 0.00 0.00 61.69 59.93 2k1s s THR 22 Cb -0.11 -3.06 0.01 0.00 0.01 0.00 0.00 72.50 69.35 2k1s s THR 22 CO -0.04 -0.65 0.39 -0.60 -0.69 0.00 0.00 174.62 173.03 2k1s s ARG 23 N 1.06 3.16 -0.21 4.92 3.00 -1.26 -1.80 118.95 127.83 2k1s s ARG 23 Ca 0.09 -0.75 -0.03 0.00 -1.00 0.00 0.00 55.73 54.04 2k1s s ARG 23 Cb -0.21 -3.94 -0.00 0.00 0.00 0.00 0.00 34.95 30.79 2k1s s ARG 23 CO -0.05 -0.77 -0.07 0.45 0.00 0.00 0.00 175.30 174.85 2k1s s SER 24 N 1.77 4.09 1.43 -2.12 0.15 0.20 -4.94 113.70 114.28 2k1s s SER 24 Ca 0.11 -0.43 0.00 0.00 0.70 0.00 0.00 55.95 56.33 2k1s s SER 24 Cb -0.17 -1.69 0.00 0.00 -1.71 0.00 0.00 66.02 62.45 2k1s s SER 24 CO 0.13 -0.01 0.00 0.61 1.20 0.00 0.00 173.24 175.17 2k1s n GLY 25 N 4.70 2.75 0.58 9.45 0.00 -1.26 -1.50 105.19 119.91 2k1s n GLY 25 Ca -0.19 -0.14 0.07 0.00 0.00 0.00 0.00 46.02 45.76 2k1s n GLY 25 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2k1s n ASP 26 N 9.47 2.30 -4.60 1.61 8.00 -1.26 -4.94 116.55 127.12 2k1s n ASP 26 Ca 0.00 -1.64 -0.40 0.00 0.71 0.00 0.00 54.79 53.46 2k1s n ASP 26 Cb 0.00 -0.05 -0.07 0.00 -0.02 0.00 0.00 41.12 40.98 2k1s n ASP 26 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 2k1s s ASN 27 N -1.10 6.42 -0.65 -2.24 0.01 -0.56 -4.58 114.94 112.24 2k1s s ASN 27 Ca 0.18 0.41 -0.20 0.00 -0.71 0.00 0.00 52.86 52.54 2k1s s ASN 27 Cb 0.12 -2.29 0.09 0.00 0.41 0.00 0.00 41.25 39.58 2k1s s ASN 27 CO 0.17 -0.35 0.85 -0.63 -1.51 0.00 0.00 177.10 175.63 2k1s s ILE 28 N 2.38 4.61 -0.29 0.60 1.01 0.19 -0.63 121.20 129.06 2k1s s ILE 28 Ca 0.21 -0.78 -0.14 0.00 0.00 0.00 0.00 60.65 59.94 2k1s s ILE 28 Cb -0.15 -4.60 -0.04 0.00 0.01 0.00 0.00 42.46 37.68 2k1s s ILE 28 CO 0.10 -1.30 0.32 -0.63 0.00 0.00 0.00 174.94 173.44 2k1s s ILE 29 N 3.25 5.21 -0.49 2.92 1.01 -0.74 -0.64 121.20 131.72 2k1s s ILE 29 Ca 0.18 0.36 -0.17 0.00 0.00 0.00 0.00 60.65 61.02 2k1s s ILE 29 Cb -0.19 -3.68 0.07 0.00 0.01 0.00 0.00 42.46 38.66 2k1s s ILE 29 CO 0.07 0.13 0.49 -0.76 0.00 0.00 0.00 174.94 174.87 2k1s s LEU 30 N 1.98 5.38 -0.58 2.97 1.02 0.60 -0.78 118.68 129.27 2k1s s LEU 30 Ca 0.12 -1.18 -0.25 0.00 0.02 0.00 0.00 54.13 52.84 2k1s s LEU 30 Cb -0.16 -2.28 0.04 0.00 0.02 0.00 0.00 46.19 43.81 2k1s s LEU 30 CO 0.11 -0.75 1.01 0.20 0.02 0.00 0.00 176.35 176.93 2k1s s ASN 31 N 2.67 6.33 -0.39 2.29 -0.87 0.65 -1.01 114.94 124.61 2k1s s ASN 31 Ca 0.08 -0.33 -0.25 0.00 -1.57 0.00 0.00 52.86 50.80 2k1s s ASN 31 Cb -0.22 -2.46 0.02 0.00 -0.02 0.00 0.00 41.25 38.56 2k1s s ASN 31 CO 0.09 -1.33 0.86 -0.04 -2.57 0.00 0.00 177.10 174.11 2k1s s MET 32 N 4.25 3.71 -0.10 -0.60 -1.94 -0.10 -1.47 119.30 123.04 2k1s s MET 32 Ca 0.32 0.34 -0.30 0.00 -1.71 0.00 0.00 55.69 54.34 2k1s s MET 32 Cb -0.12 -3.84 -0.03 0.00 2.01 0.00 0.00 34.83 32.85 2k1s s MET 32 CO 0.19 -0.99 1.24 -1.25 -0.01 0.00 0.00 175.02 174.21 2k1s s PRO 33 N 3.39 4.29 0.41 2.03 0.04 -1.26 -0.89 135.00 143.01 2k1s s PRO 33 Ca 0.35 1.69 0.22 0.00 0.04 0.00 0.00 61.00 63.30 2k1s s PRO 33 Cb -0.12 -3.65 1.21 0.00 0.04 0.00 0.00 34.50 31.98 2k1s s PRO 33 CO 0.20 -0.57 1.73 -0.97 0.04 0.00 0.00 177.00 177.43 2k1s h ASN 34 N 7.82 0.37 -0.78 6.66 -1.24 -1.90 -1.21 115.58 125.31 2k1s h ASN 34 Ca -0.31 0.10 0.06 0.00 0.71 0.00 0.00 56.30 56.85 2k1s h ASN 34 Cb 1.14 0.05 -0.05 0.00 0.73 0.00 0.00 38.32 40.18 2k1s h ASN 34 CO 0.92 0.00 0.51 0.78 -1.29 0.00 0.00 177.43 178.36 2k1s h ASN 35 N 0.29 0.76 0.08 1.15 2.35 -1.86 0.19 115.58 118.55 2k1s h ASN 35 Ca 0.66 0.00 -0.19 0.00 -0.55 0.00 0.00 56.30 56.22 2k1s h ASN 35 Cb 1.83 -0.16 -0.04 0.00 0.05 0.00 0.00 38.32 40.00 2k1s h ASN 35 CO -0.32 0.50 -2.12 1.33 -1.65 0.00 0.00 177.43 175.17 2k1s n VAL 36 N -4.47 0.79 -0.09 2.81 0.24 -0.48 -4.54 118.33 112.58 2k1s n VAL 36 Ca 0.11 -0.69 -0.19 0.00 -2.04 0.00 0.00 64.34 61.53 2k1s n VAL 36 Cb 0.19 -0.30 -0.12 0.00 -1.47 0.00 0.00 33.84 32.14 2k1s n VAL 36 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 2k1s h THR 37 N 0.00 1.20 -2.53 3.34 2.02 -1.30 -2.62 112.91 113.03 2k1s h THR 37 Ca -0.28 -2.23 0.00 0.00 0.77 0.00 0.00 66.41 64.68 2k1s h THR 37 Cb 1.66 2.59 0.00 0.00 -1.74 0.00 0.00 68.15 70.66 2k1s h THR 37 CO 0.02 0.41 0.00 0.49 0.37 0.00 0.00 175.52 176.81 2k1s n PHE 38 N -4.49 0.00 -3.59 3.16 3.72 0.66 -2.60 117.46 114.31 2k1s n PHE 38 Ca -0.25 0.00 -0.21 0.00 -0.05 0.00 0.00 57.45 56.94 2k1s n PHE 38 Cb 0.61 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 39.12 2k1s n PHE 38 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 2k1s s ASP 39 N 0.30 5.02 0.14 4.37 -1.08 -0.76 -4.43 116.67 120.23 2k1s s ASP 39 Ca 0.00 -0.77 -0.32 0.00 -0.52 0.00 0.00 52.55 50.94 2k1s s ASP 39 Cb 0.00 -0.55 -0.10 0.00 -1.46 0.00 0.00 42.92 40.81 2k1s s ASP 39 CO 0.00 -0.66 1.55 0.77 0.52 0.00 0.00 175.17 177.35 2k1s h SER 40 N 1.04 -1.94 0.00 -0.34 4.64 -1.90 -3.19 113.55 111.87 2k1s h SER 40 Ca -0.41 0.27 0.00 0.00 -0.47 0.00 0.00 61.79 61.17 2k1s h SER 40 Cb 1.27 0.81 0.00 0.00 -0.31 0.00 0.00 62.40 64.17 2k1s h SER 40 CO 0.58 -0.36 -0.09 -1.20 -0.87 0.00 0.00 176.83 174.89 2k1s n SER 41 N -5.34 1.80 -3.44 4.97 7.64 -1.26 -4.97 113.62 113.01 2k1s n SER 41 Ca -0.02 -2.71 -0.20 0.00 1.01 0.00 0.00 58.87 56.95 2k1s n SER 41 Cb 0.32 -0.33 -0.05 0.00 -1.01 0.00 0.00 64.21 63.14 2k1s n SER 41 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2k1s n SER 42 N -1.03 1.62 -1.12 6.43 3.41 -1.20 -5.04 113.62 116.69 2k1s n SER 42 Ca 0.11 -2.63 0.08 0.00 -0.26 0.00 0.00 58.87 56.17 2k1s n SER 42 Cb 0.61 0.65 0.29 0.00 -0.26 0.00 0.00 64.21 65.49 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2k1s n ALA 43 N -1.61 3.12 -2.67 7.33 0.00 -1.26 -4.18 120.51 121.24 2k1s n ALA 43 Ca -0.13 -2.11 -0.43 0.00 0.00 0.00 0.00 53.44 50.78 2k1s n ALA 43 Cb 0.46 -0.79 -0.02 0.00 0.00 0.00 0.00 19.45 19.10 2k1s n ALA 43 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2k1s s THR 44 N -2.62 4.74 -0.29 0.00 2.01 -1.26 -4.86 115.64 113.36 2k1s s THR 44 Ca 0.44 2.03 -0.29 0.00 0.31 0.00 0.00 61.69 64.17 2k1s s THR 44 Cb 0.34 -4.31 0.01 0.00 0.01 0.00 0.00 72.50 68.56 2k1s s THR 44 CO 0.12 -0.08 1.09 -0.76 -0.69 0.00 0.00 174.62 174.30 2k1s s LEU 45 N 2.54 3.99 0.64 4.42 1.43 -1.26 -1.83 118.68 128.61 2k1s s LEU 45 Ca 0.46 1.18 -0.13 0.00 -1.03 0.00 0.00 54.13 54.61 2k1s s LEU 45 Cb -0.17 -3.54 -0.02 0.00 0.03 0.00 0.00 46.19 42.49 2k1s s LEU 45 CO 0.13 -0.83 1.05 -1.59 0.23 0.00 0.00 176.35 175.33 2k1s s LYS 46 N 3.55 3.21 0.30 1.70 -2.85 -1.07 -4.76 119.74 119.82 2k1s s LYS 46 Ca 0.46 1.00 0.05 0.00 -1.00 0.00 0.00 55.97 56.48 2k1s s LYS 46 Cb -0.14 -2.03 0.72 0.00 -2.06 0.00 0.00 37.83 34.32 2k1s s LYS 46 CO 0.13 -0.88 1.76 -1.35 0.10 0.00 0.00 175.35 175.11 2k1s h PRO 47 N -0.20 0.67 -0.32 1.78 0.11 -1.93 0.22 132.00 132.33 2k1s h PRO 47 Ca -0.45 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 65.61 2k1s h PRO 47 Cb 1.21 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 32.15 2k1s h PRO 47 CO 0.58 0.44 0.17 0.00 -0.21 0.00 0.00 178.00 178.99 2k1s h ALA 48 N 1.64 0.41 -0.59 -0.75 0.00 -1.92 0.56 119.26 118.61 2k1s h ALA 48 Ca 0.56 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 55.32 2k1s h ALA 48 Cb 0.90 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.54 2k1s h ALA 48 CO -0.40 -0.06 0.07 0.78 0.00 0.00 0.00 179.25 179.64 2k1s h GLY 49 N 0.40 1.08 0.97 0.00 0.00 -0.67 -1.42 103.07 103.42 2k1s h GLY 49 Ca 0.11 -0.74 -0.01 0.00 0.00 0.00 0.00 47.33 46.70 2k1s h GLY 49 CO -0.02 0.68 0.21 0.00 0.00 0.00 0.00 176.54 177.41 2k1s h ALA 50 N 1.00 0.47 -0.86 3.60 0.00 -0.43 0.62 119.26 123.67 2k1s h ALA 50 Ca 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.02 2k1s h ALA 50 Cb 0.46 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.06 2k1s h ALA 50 CO 0.02 -0.01 0.54 -0.97 0.00 0.00 0.00 179.25 178.83 2k1s h ASN 51 N 0.47 1.02 -0.61 0.00 -1.24 -0.73 0.40 115.58 114.88 2k1s h ASN 51 Ca 0.13 -0.04 -0.08 0.00 0.71 0.00 0.00 56.30 57.02 2k1s h ASN 51 Cb 0.04 -0.26 -0.02 0.00 0.73 0.00 0.00 38.32 38.81 2k1s h ASN 51 CO -0.02 0.76 0.07 0.74 -1.29 0.00 0.00 177.43 177.69 2k1s h THR 52 N 1.18 1.26 -0.57 -3.57 2.02 -0.76 -2.15 112.91 110.32 2k1s h THR 52 Ca 0.31 -1.05 -0.08 0.00 0.77 0.00 0.00 66.41 66.36 2k1s h THR 52 Cb -0.09 0.74 -0.02 0.00 -1.74 0.00 0.00 68.15 67.04 2k1s h THR 52 CO -0.06 0.39 0.03 -0.07 0.37 0.00 0.00 175.52 176.17 2k1s h LEU 53 N 0.94 0.94 -1.48 2.58 3.38 -0.11 -1.54 115.31 120.01 2k1s h LEU 53 Ca 0.18 -0.24 0.05 0.00 0.09 0.00 0.00 57.88 57.96 2k1s h LEU 53 Cb 0.46 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 2k1s h LEU 53 CO 0.02 0.98 0.41 0.74 0.09 0.00 0.00 178.44 180.67 2k1s h THR 54 N 0.90 1.03 -0.44 0.22 2.02 -0.70 0.13 112.91 116.08 2k1s h THR 54 Ca 0.17 -0.22 -0.09 0.00 0.77 0.00 0.00 66.41 67.04 2k1s h THR 54 Cb 0.49 0.33 -0.01 0.00 -1.74 0.00 0.00 68.15 67.21 2k1s h THR 54 CO 0.02 0.12 -0.06 1.23 0.37 0.00 0.00 175.52 177.20 2k1s h GLY 55 N 0.65 0.88 0.85 2.16 0.00 -0.65 0.98 103.07 107.94 2k1s h GLY 55 Ca 0.26 -0.70 -0.01 0.00 0.00 0.00 0.00 47.33 46.89 2k1s h GLY 55 CO -0.08 0.64 0.03 -2.08 0.00 0.00 0.00 176.54 175.06 2k1s h VAL 56 N 0.65 1.16 -0.04 4.60 2.07 -0.48 -2.18 116.25 122.02 2k1s h VAL 56 Ca 0.12 -0.48 -0.05 0.00 0.82 0.00 0.00 66.70 67.11 2k1s h VAL 56 Cb 0.58 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.64 2k1s h VAL 56 CO 0.03 0.14 -0.19 0.00 0.02 0.00 0.00 177.57 177.58 2k1s h ALA 57 N 0.86 1.61 -0.33 1.67 0.00 -0.73 -0.65 119.26 121.69 2k1s h ALA 57 Ca 0.03 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 2k1s h ALA 57 Cb 0.19 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 2k1s h ALA 57 CO -0.00 0.29 0.13 1.98 0.00 0.00 0.00 179.25 181.65 2k1s h MET 58 N 0.06 0.50 -0.04 0.00 -1.53 -0.51 -0.38 114.93 113.03 2k1s h MET 58 Ca 0.01 -0.09 -0.12 0.00 -3.44 0.00 0.00 59.70 56.06 2k1s h MET 58 Cb 0.37 -0.08 -0.01 0.00 -0.55 0.00 0.00 31.60 31.33 2k1s h MET 58 CO 0.03 0.50 -0.51 0.28 0.14 0.00 0.00 176.91 177.35 2k1s h VAL 59 N 0.39 1.36 -0.36 -5.77 2.07 -0.85 -1.30 116.25 111.80 2k1s h VAL 59 Ca 0.11 -1.76 -0.08 0.00 0.82 0.00 0.00 66.70 65.79 2k1s h VAL 59 Cb 0.19 1.90 -0.02 0.00 -1.52 0.00 0.00 31.29 31.84 2k1s h VAL 59 CO -0.01 0.51 -0.12 0.25 0.02 0.00 0.00 177.57 178.22 2k1s h LEU 60 N 0.08 0.61 -0.64 2.57 7.12 -0.83 0.93 115.31 125.15 2k1s h LEU 60 Ca 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 57.88 57.84 2k1s h LEU 60 Cb 0.93 -0.16 0.00 0.00 -0.53 0.00 0.00 40.66 40.90 2k1s h LEU 60 CO 0.07 0.76 0.00 0.50 -0.13 0.00 0.00 178.44 179.64 2k1s h LYS 61 N 0.57 0.00 0.07 1.25 3.64 -0.56 -2.28 116.57 119.26 2k1s h LYS 61 Ca 0.10 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.48 2k1s h LYS 61 Cb 0.54 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.37 2k1s h LYS 61 CO 0.03 0.00 -0.04 0.93 -2.27 0.00 0.00 179.45 178.11 2k1s h GLU 62 N 0.00 -0.10 -2.99 1.90 4.39 -0.10 -3.42 114.58 114.27 2k1s h GLU 62 Ca 0.00 0.01 -0.61 0.00 0.34 0.00 0.00 59.36 59.09 2k1s h GLU 62 Cb 0.74 0.02 -0.40 0.00 -0.10 0.00 0.00 28.75 29.01 2k1s h GLU 62 CO 0.00 0.47 -0.71 0.71 -1.16 0.00 0.00 179.01 178.32 2k1s s TYR 63 N -3.04 2.45 -0.08 4.33 2.02 0.21 -4.97 117.35 118.26 2k1s s TYR 63 Ca -0.14 -2.76 0.00 0.00 -0.37 0.00 0.00 57.07 53.80 2k1s s TYR 63 Cb -0.00 -2.11 0.00 0.00 -0.40 0.00 0.00 41.96 39.45 2k1s s TYR 63 CO 0.53 -0.72 0.95 -0.35 -1.57 0.00 0.00 175.55 174.38 2k1s n PRO 64 N 2.98 0.99 -0.60 -1.71 -0.04 -0.86 -3.77 135.00 131.99 2k1s n PRO 64 Ca 0.14 0.00 0.08 0.00 -0.04 0.00 0.00 63.50 63.68 2k1s n PRO 64 Cb 0.36 -1.05 0.33 0.00 -0.04 0.00 0.00 33.50 33.10 2k1s n PRO 64 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2k1s n LYS 65 N 0.46 3.74 -5.24 0.54 4.76 -1.26 -4.92 118.16 116.24 2k1s n LYS 65 Ca 0.00 -2.86 -0.31 0.00 -2.87 0.00 0.00 58.31 52.27 2k1s n LYS 65 Cb 0.47 -1.90 -0.16 0.00 -1.84 0.00 0.00 35.03 31.61 2k1s n LYS 65 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 2k1s s THR 66 N -2.17 2.18 -0.16 -0.18 -4.23 -1.25 -1.85 115.64 107.99 2k1s s THR 66 Ca 0.47 -1.07 -0.22 0.00 -1.18 0.00 0.00 61.69 59.68 2k1s s THR 66 Cb 0.33 -1.77 -0.02 0.00 1.34 0.00 0.00 72.50 72.38 2k1s s THR 66 CO 0.18 0.57 0.69 0.00 -0.54 0.00 0.00 174.62 175.53 2k1s s ALA 67 N -0.63 3.50 -0.74 3.99 0.00 0.21 -4.73 121.76 123.35 2k1s s ALA 67 Ca 0.10 -0.11 -0.20 0.00 0.00 0.00 0.00 51.96 51.75 2k1s s ALA 67 Cb -0.10 -3.03 0.11 0.00 0.00 0.00 0.00 23.12 20.10 2k1s s ALA 67 CO -0.01 -0.48 0.94 0.08 0.00 0.00 0.00 175.76 176.29 2k1s s VAL 68 N 1.73 4.65 -0.59 0.00 1.01 0.29 -1.65 120.40 125.84 2k1s s VAL 68 Ca 0.33 -1.03 -0.21 0.00 0.00 0.00 0.00 61.98 61.06 2k1s s VAL 68 Cb -0.16 -4.66 0.07 0.00 0.00 0.00 0.00 36.38 31.63 2k1s s VAL 68 CO 0.12 -1.37 0.81 0.20 0.00 0.00 0.00 175.10 174.87 2k1s s ASN 69 N 3.58 6.21 -0.51 3.32 0.01 -0.33 0.13 114.94 127.35 2k1s s ASN 69 Ca 0.23 -1.00 -0.17 0.00 -0.71 0.00 0.00 52.86 51.20 2k1s s ASN 69 Cb -0.14 -2.36 0.08 0.00 0.41 0.00 0.00 41.25 39.23 2k1s s ASN 69 CO 0.02 -1.19 0.53 -0.69 -1.51 0.00 0.00 177.10 174.25 2k1s s VAL 70 N 3.34 5.05 -0.26 1.60 1.01 0.24 0.12 120.40 131.49 2k1s s VAL 70 Ca 0.19 -0.91 -0.08 0.00 0.00 0.00 0.00 61.98 61.18 2k1s s VAL 70 Cb -0.19 -4.26 -0.02 0.00 0.00 0.00 0.00 36.38 31.91 2k1s s VAL 70 CO 0.11 -0.76 0.08 -0.63 0.00 0.00 0.00 175.10 173.90 2k1s s ILE 71 N 2.12 4.31 -0.01 2.22 1.01 -0.44 -0.92 121.20 129.49 2k1s s ILE 71 Ca 0.09 -0.28 -0.18 0.00 0.00 0.00 0.00 60.65 60.28 2k1s s ILE 71 Cb -0.23 -3.07 -0.06 0.00 0.01 0.00 0.00 42.46 39.11 2k1s s ILE 71 CO 0.08 0.26 0.51 -0.83 0.00 0.00 0.00 174.94 174.96 2k1s s GLY 72 N 1.60 2.54 0.17 6.18 0.00 -0.50 -0.84 107.32 116.48 2k1s s GLY 72 Ca 0.06 -0.09 0.07 0.00 0.00 0.00 0.00 44.72 44.76 2k1s s GLY 72 CO 0.04 0.50 -0.15 -0.19 0.00 0.00 0.00 173.10 173.29 2k1s s TYR 73 N -0.52 1.67 0.00 1.90 2.02 -0.02 -2.52 117.35 119.88 2k1s s TYR 73 Ca 0.27 -0.54 0.00 0.00 -0.37 0.00 0.00 57.07 56.43 2k1s s TYR 73 Cb -0.17 -0.81 0.00 0.00 -0.40 0.00 0.00 41.96 40.57 2k1s s TYR 73 CO 0.15 0.30 0.00 -2.37 -1.57 0.00 0.00 175.55 172.06 2k1s n THR 74 N 0.02 0.00 -1.12 -0.71 5.66 -1.18 -3.65 114.28 113.30 2k1s n THR 74 Ca -0.11 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.60 2k1s n THR 74 Cb 0.59 0.00 0.20 0.00 -1.55 0.00 0.00 70.33 69.57 2k1s n THR 74 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 2k1s s ASP 75 N 0.00 1.93 -0.94 1.09 2.15 -1.26 -2.78 116.67 116.87 2k1s s ASP 75 Ca 0.00 0.99 -0.23 0.00 0.43 0.00 0.00 52.55 53.75 2k1s s ASP 75 Cb 0.00 -1.53 -0.13 0.00 -0.30 0.00 0.00 42.92 40.96 2k1s s ASP 75 CO 0.00 -3.54 1.92 -1.54 -0.17 0.00 0.00 175.17 171.84 2k1s n SER 76 N -4.42 2.73 -0.00 -0.34 3.41 -1.26 -4.25 113.62 109.49 2k1s n SER 76 Ca 0.08 -2.68 0.08 0.00 -0.26 0.00 0.00 58.87 56.08 2k1s n SER 76 Cb 0.58 -1.38 -0.11 0.00 -0.26 0.00 0.00 64.21 63.04 2k1s n SER 76 CO 0.00 0.00 0.00 1.07 -0.16 0.00 0.00 175.04 175.95 2k1s n THR 77 N 6.84 0.00 -3.32 6.66 5.66 -1.26 -5.02 114.28 123.83 2k1s n THR 77 Ca 0.47 -0.28 0.00 0.00 -3.05 0.00 0.00 64.05 61.19 2k1s n THR 77 Cb 0.43 0.46 0.00 0.00 -1.55 0.00 0.00 70.33 69.67 2k1s n THR 77 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2k1s n GLY 78 N 1.50 5.87 3.76 1.09 0.00 -1.26 -5.13 105.19 111.03 2k1s n GLY 78 Ca -0.01 -1.83 -0.38 0.00 0.00 0.00 0.00 46.02 43.81 2k1s n GLY 78 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2k1s s GLY 79 N -0.32 2.82 0.17 -0.02 0.00 -1.26 -4.79 107.32 103.92 2k1s s GLY 79 Ca 0.00 1.08 -0.22 0.00 0.00 0.00 0.00 44.72 45.59 2k1s s GLY 79 CO 0.00 1.56 1.60 0.45 0.00 0.00 0.00 173.10 176.72 2k1s h HIS 80 N 1.83 -0.80 0.00 1.90 -0.00 -1.99 0.22 115.15 116.30 2k1s h HIS 80 Ca -0.50 0.06 -0.15 0.00 -0.00 0.00 0.00 60.37 59.78 2k1s h HIS 80 Cb 1.27 0.42 -0.02 0.00 -0.00 0.00 0.00 27.41 29.07 2k1s h HIS 80 CO 0.51 -0.36 -0.71 -0.44 -0.00 0.00 0.00 177.93 176.93 2k1s h ASP 81 N -0.21 0.00 -0.22 2.45 3.32 -1.99 -2.62 116.42 117.15 2k1s h ASP 81 Ca 0.19 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.20 2k1s h ASP 81 Cb 0.52 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.06 2k1s h ASP 81 CO -0.55 0.71 0.00 -0.07 -1.72 0.00 0.00 179.24 177.61 2k1s h LEU 82 N 0.00 0.38 -0.58 1.55 3.38 -1.57 0.36 115.31 118.82 2k1s h LEU 82 Ca -0.01 -0.31 0.04 0.00 0.09 0.00 0.00 57.88 57.69 2k1s h LEU 82 Cb 1.36 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 41.96 2k1s h LEU 82 CO 0.09 0.60 0.33 0.78 0.09 0.00 0.00 178.44 180.33 2k1s h ASN 83 N 0.15 0.51 -0.30 -0.43 2.35 -0.64 -1.16 115.58 116.06 2k1s h ASN 83 Ca 0.06 0.02 -0.03 0.00 -0.55 0.00 0.00 56.30 55.80 2k1s h ASN 83 Cb 0.40 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.67 2k1s h ASN 83 CO 0.01 0.35 0.09 -0.03 -1.65 0.00 0.00 177.43 176.20 2k1s h MET 84 N 0.64 0.47 -0.54 0.81 4.05 -1.12 -0.01 114.93 119.23 2k1s h MET 84 Ca 0.24 -0.10 0.02 0.00 -0.28 0.00 0.00 59.70 59.58 2k1s h MET 84 Cb 0.08 -0.07 -0.03 0.00 -0.80 0.00 0.00 31.60 30.78 2k1s h MET 84 CO -0.13 0.53 0.33 0.00 0.23 0.00 0.00 176.91 177.87 2k1s h ARG 85 N 0.33 0.64 -0.64 0.39 3.08 -0.07 0.17 114.38 118.29 2k1s h ARG 85 Ca 0.10 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.09 2k1s h ARG 85 Cb 0.25 -0.15 -0.03 0.00 0.08 0.00 0.00 29.97 30.13 2k1s h ARG 85 CO -0.00 0.43 0.31 -0.07 -1.07 0.00 0.00 179.97 179.57 2k1s h LEU 86 N 0.66 0.84 0.03 3.04 3.38 -0.99 0.38 115.31 122.64 2k1s h LEU 86 Ca 0.21 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 2k1s h LEU 86 Cb -0.00 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.53 2k1s h LEU 86 CO -0.08 0.73 -0.01 0.28 0.09 0.00 0.00 178.44 179.45 2k1s h SER 87 N 0.89 -0.03 -0.24 -0.43 0.02 -0.38 0.48 113.55 113.86 2k1s h SER 87 Ca 0.22 -0.10 -0.01 0.00 -0.84 0.00 0.00 61.79 61.07 2k1s h SER 87 Cb 0.11 0.01 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 2k1s h SER 87 CO -0.03 0.08 0.12 -0.61 -1.14 0.00 0.00 176.83 175.25 2k1s h GLN 88 N -0.14 0.33 -0.60 3.45 5.75 -0.53 -0.34 115.11 123.03 2k1s h GLN 88 Ca -0.00 -0.04 -0.02 0.00 -0.15 0.00 0.00 58.65 58.43 2k1s h GLN 88 Cb 0.13 -0.06 -0.03 0.00 1.07 0.00 0.00 27.48 28.59 2k1s h GLN 88 CO 0.01 0.32 0.29 0.37 -2.65 0.00 0.00 178.83 177.17 2k1s h GLN 89 N 0.26 0.85 -0.03 1.69 4.15 -0.86 0.16 115.11 121.34 2k1s h GLN 89 Ca 0.08 -0.12 0.00 0.00 0.77 0.00 0.00 58.65 59.38 2k1s h GLN 89 Cb 0.09 -0.16 -0.00 0.00 0.21 0.00 0.00 27.48 27.62 2k1s h GLN 89 CO -0.01 0.68 0.02 0.00 -1.93 0.00 0.00 178.83 177.59 2k1s h ARG 90 N 0.81 0.04 -0.67 1.69 3.08 -0.71 0.11 114.38 118.74 2k1s h ARG 90 Ca 0.21 -0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.24 2k1s h ARG 90 Cb 0.11 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.12 2k1s h ARG 90 CO -0.03 0.04 0.38 0.00 -1.07 0.00 0.00 179.97 179.30 2k1s h ALA 91 N 1.00 0.86 -0.06 0.04 0.00 -0.76 -1.82 119.26 118.52 2k1s h ALA 91 Ca 0.01 -0.10 -0.14 0.00 0.00 0.00 0.00 54.91 54.68 2k1s h ALA 91 Cb 0.01 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 2k1s h ALA 91 CO -0.00 0.36 -0.61 0.22 0.00 0.00 0.00 179.25 179.22 2k1s h ASP 92 N 0.92 0.24 0.10 0.00 3.58 -0.51 -1.83 116.42 118.92 2k1s h ASP 92 Ca 0.24 -0.14 -0.09 0.00 0.42 0.00 0.00 57.03 57.46 2k1s h ASP 92 Cb 0.02 -0.07 -0.01 0.00 1.72 0.00 0.00 39.33 40.98 2k1s h ASP 92 CO -0.04 0.79 -0.29 0.28 -2.88 0.00 0.00 179.24 177.10 2k1s h SER 93 N 0.16 0.30 -0.03 2.28 0.02 -0.42 0.24 113.55 116.11 2k1s h SER 93 Ca -0.01 -0.10 -0.00 0.00 -0.84 0.00 0.00 61.79 60.84 2k1s h SER 93 Cb 1.11 -0.08 -0.00 0.00 0.14 0.00 0.00 62.40 63.56 2k1s h SER 93 CO 0.09 0.59 0.00 0.58 -1.14 0.00 0.00 176.83 176.96 2k1s h VAL 94 N 0.27 1.21 -0.06 2.27 2.07 -0.98 -2.06 116.25 118.97 2k1s h VAL 94 Ca 0.04 -0.63 0.00 0.00 0.82 0.00 0.00 66.70 66.93 2k1s h VAL 94 Cb 0.65 1.59 -0.00 0.00 -1.52 0.00 0.00 31.29 32.01 2k1s h VAL 94 CO 0.05 0.17 0.04 0.00 0.02 0.00 0.00 177.57 177.84 2k1s h ALA 95 N 0.75 0.07 -0.88 1.67 0.00 -0.97 -0.76 119.26 119.14 2k1s h ALA 95 Ca 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 54.91 54.92 2k1s h ALA 95 Cb 0.27 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.99 2k1s h ALA 95 CO 0.00 -0.42 0.58 0.66 0.00 0.00 0.00 179.25 180.07 2k1s h SER 96 N 0.06 0.99 -0.16 0.00 4.64 -0.58 0.29 113.55 118.79 2k1s h SER 96 Ca 0.02 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2k1s h SER 96 Cb 0.01 -0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 61.85 2k1s h SER 96 CO -0.00 0.70 0.11 0.00 -0.87 0.00 0.00 176.83 176.77 2k1s h ALA 97 N 1.46 0.21 -0.29 5.18 0.00 -0.97 0.52 119.26 125.37 2k1s h ALA 97 Ca 0.34 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.27 2k1s h ALA 97 Cb -0.07 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 17.61 2k1s h ALA 97 CO -0.08 -0.31 0.06 -0.07 0.00 0.00 0.00 179.25 178.84 2k1s h LEU 98 N 0.22 0.01 -0.81 0.00 4.07 -0.10 -1.67 115.31 117.02 2k1s h LEU 98 Ca 0.06 0.05 0.10 0.00 0.08 0.00 0.00 57.88 58.16 2k1s h LEU 98 Cb -0.02 0.06 -0.07 0.00 1.08 0.00 0.00 40.66 41.71 2k1s h LEU 98 CO -0.01 0.04 0.46 0.40 -1.08 0.00 0.00 178.44 178.25 2k1s h ILE 99 N 0.16 0.89 0.00 1.22 2.04 -0.18 -0.22 117.51 121.43 2k1s h ILE 99 Ca 0.13 -0.26 -0.02 0.00 1.00 0.00 0.00 64.86 65.71 2k1s h ILE 99 Cb 0.14 0.06 -0.00 0.00 -0.74 0.00 0.00 36.82 36.28 2k1s h ILE 99 CO -0.17 0.14 -0.12 0.74 0.00 0.00 0.00 178.15 178.74 2k1s h THR 100 N 0.76 0.47 -0.00 -0.27 2.02 -0.13 -0.81 112.91 114.95 2k1s h THR 100 Ca 0.40 -0.60 0.00 0.00 0.77 0.00 0.00 66.41 66.98 2k1s h THR 100 Cb 0.38 1.41 0.00 0.00 -1.74 0.00 0.00 68.15 68.20 2k1s h THR 100 CO -0.25 0.12 -0.07 0.00 0.37 0.00 0.00 175.52 175.68 2k1s n GLN 101 N -3.50 0.16 0.00 6.66 1.13 -0.12 -4.87 117.38 116.83 2k1s n GLN 101 Ca -0.01 -0.02 0.00 0.00 -1.94 0.00 0.00 57.00 55.02 2k1s n GLN 101 Cb 0.27 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 29.12 2k1s n GLN 101 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2k1s n GLY 102 N 1.43 0.92 3.33 1.08 0.00 -0.33 -4.99 105.19 106.63 2k1s n GLY 102 Ca 0.09 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.79 2k1s n GLY 102 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 103 N -1.65 2.40 0.06 1.61 1.01 -1.05 -4.89 120.40 117.89 2k1s s VAL 103 Ca 0.00 -0.95 -0.31 0.00 0.00 0.00 0.00 61.98 60.73 2k1s s VAL 103 Cb 0.00 -1.90 -0.07 0.00 0.00 0.00 0.00 36.38 34.41 2k1s s VAL 103 CO 0.00 0.57 1.43 -0.62 0.00 0.00 0.00 175.10 176.48 2k1s s ASP 104 N -0.26 6.81 0.49 3.32 2.15 -1.26 -4.14 116.67 123.78 2k1s s ASP 104 Ca -0.00 2.25 0.27 0.00 0.43 0.00 0.00 52.55 55.51 2k1s s ASP 104 Cb -0.13 -2.57 1.17 0.00 -0.30 0.00 0.00 42.92 41.09 2k1s s ASP 104 CO 0.03 -0.71 1.92 0.00 -0.17 0.00 0.00 175.17 176.24 2k1s h ALA 105 N 7.44 1.06 0.00 3.66 0.00 -1.95 -2.84 119.26 126.63 2k1s h ALA 105 Ca -0.40 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.37 2k1s h ALA 105 Cb 1.20 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.96 2k1s h ALA 105 CO 0.89 0.18 0.00 0.43 0.00 0.00 0.00 179.25 180.75 2k1s n SER 106 N -3.36 0.21 -0.97 0.00 7.64 -1.26 -1.64 113.62 114.24 2k1s n SER 106 Ca -0.00 0.55 0.12 0.00 1.01 0.00 0.00 58.87 60.55 2k1s n SER 106 Cb 0.35 -0.60 0.12 0.00 -1.01 0.00 0.00 64.21 63.08 2k1s n SER 106 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2k1s n ARG 107 N -1.73 2.34 -4.61 1.43 1.74 -1.07 -4.92 116.66 109.83 2k1s n ARG 107 Ca 0.03 -1.95 -0.33 0.00 -0.77 0.00 0.00 57.85 54.83 2k1s n ARG 107 Cb 0.19 -1.47 -0.13 0.00 -1.02 0.00 0.00 32.46 30.03 2k1s n ARG 107 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 2k1s s ILE 108 N -1.95 3.49 -0.31 0.55 1.01 -0.65 -0.55 121.20 122.79 2k1s s ILE 108 Ca 0.29 -0.52 0.02 0.00 0.00 0.00 0.00 60.65 60.45 2k1s s ILE 108 Cb 0.20 -2.48 0.08 0.00 0.01 0.00 0.00 42.46 40.27 2k1s s ILE 108 CO 0.30 0.53 -0.00 -0.60 0.00 0.00 0.00 174.94 175.17 2k1s s ARG 109 N 0.08 1.94 -0.25 2.79 6.06 0.12 -4.96 118.95 124.73 2k1s s ARG 109 Ca -0.03 -1.59 -0.14 0.00 -2.50 0.00 0.00 55.73 51.46 2k1s s ARG 109 Cb -0.14 -3.11 -0.04 0.00 0.06 0.00 0.00 34.95 31.71 2k1s s ARG 109 CO 0.04 -0.77 0.34 0.95 -2.50 0.00 0.00 175.30 173.36 2k1s s THR 110 N 1.04 5.21 -0.21 4.11 -4.23 -1.26 -0.59 115.64 119.72 2k1s s THR 110 Ca 0.01 0.53 -0.04 0.00 -1.18 0.00 0.00 61.69 61.02 2k1s s THR 110 Cb -0.20 -3.67 0.07 0.00 1.34 0.00 0.00 72.50 70.04 2k1s s THR 110 CO -0.06 0.21 0.07 0.00 -0.54 0.00 0.00 174.62 174.31 2k1s s GLN 111 N 1.72 0.40 -1.17 3.99 -2.07 -0.09 -4.99 119.66 117.46 2k1s s GLN 111 Ca 0.15 -0.37 -0.10 0.00 -1.82 0.00 0.00 55.36 53.21 2k1s s GLN 111 Cb -0.15 -1.90 0.23 0.00 -1.09 0.00 0.00 33.01 30.10 2k1s s GLN 111 CO 0.09 -0.72 1.35 0.41 -1.32 0.00 0.00 175.29 175.09 2k1s n GLY 112 N 5.13 4.04 0.03 2.60 0.00 -1.26 -1.40 105.19 114.33 2k1s n GLY 112 Ca -0.07 -2.33 0.14 0.00 0.00 0.00 0.00 46.02 43.75 2k1s n GLY 112 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2k1s n LEU 113 N 3.79 0.30 0.00 0.99 4.77 -1.19 -4.12 117.00 121.53 2k1s n LEU 113 Ca 0.31 0.48 0.00 0.00 -0.03 0.00 0.00 56.01 56.77 2k1s n LEU 113 Cb 0.40 -0.42 0.00 0.00 -2.33 0.00 0.00 43.42 41.07 2k1s n LEU 113 CO 0.59 -0.05 0.00 0.61 -1.33 0.00 0.00 177.39 177.21 2k1s n GLY 114 N 1.44 1.32 1.22 -0.72 0.00 -1.05 -3.45 105.19 103.95 2k1s n GLY 114 Ca 0.06 -0.64 -0.01 0.00 0.00 0.00 0.00 46.02 45.42 2k1s n GLY 114 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1s n PRO 115 N 12.68 1.07 0.09 1.61 -0.04 -1.12 -3.99 135.00 145.31 2k1s n PRO 115 Ca 0.00 -0.17 -0.06 0.00 -0.04 0.00 0.00 63.50 63.24 2k1s n PRO 115 Cb 0.00 -1.07 0.01 0.00 -0.04 0.00 0.00 33.50 32.40 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1s h ALA 116 N 1.65 0.60 -3.07 0.55 0.00 -1.91 -3.40 119.26 113.69 2k1s h ALA 116 Ca 0.03 -0.74 -0.70 0.00 0.00 0.00 0.00 54.91 53.50 2k1s h ALA 116 Cb 1.06 -0.11 -0.34 0.00 0.00 0.00 0.00 17.79 18.40 2k1s h ALA 116 CO 0.07 1.00 -0.52 -0.80 0.00 0.00 0.00 179.25 179.00 2k1s s ASN 117 N -6.82 5.32 -1.10 0.00 0.01 -1.26 -5.02 114.94 106.07 2k1s s ASN 117 Ca -0.01 -2.05 -0.23 0.00 -0.71 0.00 0.00 52.86 49.87 2k1s s ASN 117 Cb 0.11 -1.86 -0.03 0.00 0.41 0.00 0.00 41.25 39.88 2k1s s ASN 117 CO 0.80 -0.56 1.85 -2.84 -1.51 0.00 0.00 177.10 174.85 2k1s s PRO 118 N 1.12 2.88 0.09 -0.60 0.02 -1.26 -4.78 135.00 132.47 2k1s s PRO 118 Ca 0.08 -1.03 -0.18 0.00 0.02 0.00 0.00 61.00 59.89 2k1s s PRO 118 Cb -0.23 -5.25 -0.07 0.00 0.02 0.00 0.00 34.50 28.97 2k1s s PRO 118 CO -0.04 -3.32 1.54 0.97 -0.33 0.00 0.00 177.00 175.83 2k1s h ILE 119 N 6.48 1.25 -1.34 2.83 2.10 -1.95 -3.45 117.51 123.43 2k1s h ILE 119 Ca 0.22 -0.87 -0.48 0.00 1.08 0.00 0.00 64.86 64.81 2k1s h ILE 119 Cb 0.96 1.28 -0.01 0.00 -1.09 0.00 0.00 36.82 37.96 2k1s h ILE 119 CO 1.28 0.28 -0.31 0.00 -1.08 0.00 0.00 178.15 178.32 2k1s s ALA 120 N -5.06 4.30 -0.37 0.18 0.00 -1.26 -5.01 121.76 114.53 2k1s s ALA 120 Ca -0.14 -1.80 -0.30 0.00 0.00 0.00 0.00 51.96 49.73 2k1s s ALA 120 Cb 0.08 -1.21 -0.08 0.00 0.00 0.00 0.00 23.12 21.91 2k1s s ALA 120 CO 0.75 -0.33 2.29 0.43 0.00 0.00 0.00 175.76 178.91 2k1s n SER 121 N -1.72 2.52 0.01 0.00 7.64 -1.26 -4.79 113.62 116.01 2k1s n SER 121 Ca 0.06 0.08 0.13 0.00 1.01 0.00 0.00 58.87 60.14 2k1s n SER 121 Cb 0.61 -1.44 0.49 0.00 -1.01 0.00 0.00 64.21 62.85 2k1s n SER 121 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2k1s n ASN 122 N 12.20 0.23 0.18 6.43 2.85 -1.26 -3.28 115.26 132.61 2k1s n ASN 122 Ca 0.37 0.30 0.14 0.00 -0.11 0.00 0.00 54.58 55.28 2k1s n ASN 122 Cb 0.39 -0.31 0.52 0.00 1.24 0.00 0.00 39.78 41.62 2k1s n ASN 122 CO 0.00 0.00 0.00 -1.28 -2.11 0.00 0.00 177.26 173.87 2k1s h SER 123 N 0.00 0.00 -2.99 1.20 0.87 -1.99 -3.44 113.55 107.21 2k1s h SER 123 Ca 0.00 0.00 -0.62 0.00 -1.23 0.00 0.00 61.79 59.94 2k1s h SER 123 Cb 0.53 0.00 -0.12 0.00 -0.44 0.00 0.00 62.40 62.37 2k1s h SER 123 CO 0.00 0.00 -0.68 0.42 -0.53 0.00 0.00 176.83 176.04 2k1s s THR 124 N -3.39 3.61 0.40 2.23 -4.23 -1.21 -5.00 115.64 108.06 2k1s s THR 124 Ca 0.04 -1.42 0.37 0.00 -1.18 0.00 0.00 61.69 59.50 2k1s s THR 124 Cb 0.09 -2.79 0.39 0.00 1.34 0.00 0.00 72.50 71.53 2k1s s THR 124 CO 0.48 -0.07 2.16 0.00 -0.54 0.00 0.00 174.62 176.65 2k1s h ALA 125 N 2.87 1.07 -0.19 3.99 0.00 -1.87 -2.21 119.26 122.92 2k1s h ALA 125 Ca -0.47 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.45 2k1s h ALA 125 Cb 1.20 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.95 2k1s h ALA 125 CO 0.57 0.04 -0.04 0.93 0.00 0.00 0.00 179.25 180.74 2k1s h GLU 126 N 0.00 0.01 -0.06 0.00 4.39 -1.94 0.20 114.58 117.17 2k1s h GLU 126 Ca -0.00 -0.00 -0.14 0.00 0.34 0.00 0.00 59.36 59.56 2k1s h GLU 126 Cb 0.27 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.90 2k1s h GLU 126 CO 0.00 0.00 -0.61 0.78 -1.16 0.00 0.00 179.01 178.03 2k1s h GLY 127 N 0.01 0.21 0.98 -3.84 0.00 -1.42 -1.75 103.07 97.26 2k1s h GLY 127 Ca 0.09 -0.26 -0.10 0.00 0.00 0.00 0.00 47.33 47.06 2k1s h GLY 127 CO -0.20 0.24 -0.17 0.50 0.00 0.00 0.00 176.54 176.92 2k1s h LYS 128 N 0.14 0.75 -0.24 4.80 1.57 -1.18 0.04 116.57 122.46 2k1s h LYS 128 Ca -0.01 -0.32 -0.10 0.00 -1.87 0.00 0.00 60.65 58.35 2k1s h LYS 128 Cb 1.10 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.38 2k1s h LYS 128 CO 0.09 0.94 -0.27 0.00 -0.57 0.00 0.00 179.45 179.63 2k1s h ALA 129 N 0.80 1.09 0.00 3.86 0.00 -0.57 -2.15 119.26 122.28 2k1s h ALA 129 Ca 0.08 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.64 2k1s h ALA 129 Cb 0.71 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.38 2k1s h ALA 129 CO 0.05 0.56 0.00 0.37 0.00 0.00 0.00 179.25 180.24 2k1s h GLN 130 N 0.41 0.00 0.00 0.00 4.15 -1.09 -2.92 115.11 115.65 2k1s h GLN 130 Ca 0.06 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.48 2k1s h GLN 130 Cb 0.69 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.38 2k1s h GLN 130 CO 0.05 0.00 0.00 -1.71 -1.93 0.00 0.00 178.83 175.24 2k1s n ASN 131 N -2.98 0.27 -4.58 -0.69 2.85 -0.02 -4.41 115.26 105.71 2k1s n ASN 131 Ca 0.02 0.53 -0.34 0.00 -0.11 0.00 0.00 54.58 54.68 2k1s n ASN 131 Cb 0.38 -0.60 -0.04 0.00 1.24 0.00 0.00 39.78 40.77 2k1s n ASN 131 CO 0.00 0.00 0.00 -0.13 -2.11 0.00 0.00 177.26 175.02 2k1s s ARG 132 N -3.03 3.08 0.24 1.20 0.52 -1.10 -3.09 118.95 116.75 2k1s s ARG 132 Ca 0.13 -1.48 -0.15 0.00 -0.52 0.00 0.00 55.73 53.71 2k1s s ARG 132 Cb 0.17 -5.36 0.01 0.00 0.52 0.00 0.00 34.95 30.29 2k1s s ARG 132 CO 0.55 -3.31 0.53 -0.98 0.02 0.00 0.00 175.30 172.11 2k1s s ARG 133 N 5.60 1.54 -0.17 3.54 1.70 -1.24 -3.04 118.95 126.89 2k1s s ARG 133 Ca 0.63 -1.11 -0.01 0.00 -0.47 0.00 0.00 55.73 54.77 2k1s s ARG 133 Cb 0.01 0.51 0.05 0.00 -0.57 0.00 0.00 34.95 34.94 2k1s s ARG 133 CO 0.11 -0.66 -0.03 0.08 -1.08 0.00 0.00 175.30 173.73 2k1s s VAL 134 N -3.96 0.91 -0.30 4.99 1.01 -0.07 -0.84 120.40 122.14 2k1s s VAL 134 Ca 0.17 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.48 2k1s s VAL 134 Cb -0.02 -1.17 -0.03 0.00 0.00 0.00 0.00 36.38 35.17 2k1s s VAL 134 CO 0.05 0.05 0.18 -1.61 0.00 0.00 0.00 175.10 173.77 2k1s s GLU 135 N 1.71 3.60 -0.53 2.72 2.02 -0.02 -0.93 118.70 127.28 2k1s s GLU 135 Ca 0.00 -0.55 -0.20 0.00 0.02 0.00 0.00 54.97 54.24 2k1s s GLU 135 Cb -0.16 -3.64 0.06 0.00 0.10 0.00 0.00 34.13 30.50 2k1s s GLU 135 CO -0.07 -0.33 0.70 0.42 0.02 0.00 0.00 175.26 176.00 2k1s s ILE 136 N 1.69 4.76 -0.46 -1.63 1.09 -0.18 -1.33 121.20 125.13 2k1s s ILE 136 Ca 0.06 -0.40 -0.18 0.00 -1.10 0.00 0.00 60.65 59.03 2k1s s ILE 136 Cb -0.17 -4.37 0.04 0.00 -1.06 0.00 0.00 42.46 36.90 2k1s s ILE 136 CO 0.09 -0.92 0.53 -0.89 -0.10 0.00 0.00 174.94 173.65 2k1s s THR 137 N 2.93 4.99 -0.46 2.92 2.01 0.12 -0.29 115.64 127.84 2k1s s THR 137 Ca 0.18 -0.44 -0.23 0.00 0.31 0.00 0.00 61.69 61.51 2k1s s THR 137 Cb -0.18 -4.18 0.03 0.00 0.01 0.00 0.00 72.50 68.18 2k1s s THR 137 CO 0.13 -0.62 0.80 -0.76 -0.69 0.00 0.00 174.62 173.47 2k1s s LEU 138 N 2.36 4.26 0.39 4.42 1.43 0.18 -1.19 118.68 130.54 2k1s s LEU 138 Ca 0.14 -0.16 0.08 0.00 -1.03 0.00 0.00 54.13 53.15 2k1s s LEU 138 Cb -0.18 -2.93 -0.04 0.00 0.03 0.00 0.00 46.19 43.06 2k1s s LEU 138 CO 0.13 -0.95 0.19 -0.44 0.23 0.00 0.00 176.35 175.51 2k1s s SER 139 N 2.23 4.60 0.28 2.29 0.01 -0.66 -0.64 113.70 121.81 2k1s s SER 139 Ca 0.29 -0.92 -0.30 0.00 1.31 0.00 0.00 55.95 56.33 2k1s s SER 139 Cb -0.12 -0.58 -0.12 0.00 0.21 0.00 0.00 66.02 65.41 2k1s s SER 139 CO 0.22 -0.47 1.56 -2.65 0.41 0.00 0.00 173.24 172.31 2k1s n PRO 140 N -1.25 2.55 0.00 12.44 -0.02 -1.26 0.66 135.00 148.12 2k1s n PRO 140 Ca -0.01 0.91 0.00 0.00 -2.02 0.00 0.00 63.50 62.38 2k1s n PRO 140 Cb 0.63 -2.67 0.00 0.00 -0.02 0.00 0.00 33.50 31.44 2k1s n PRO 140 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 2k1s n LEU 141 N 2.24 0.00 0.00 2.45 0.00 -0.77 -4.35 117.00 116.57 2k1s n LEU 141 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.11 2k1s n LEU 141 Cb 0.35 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.77 2k1s n LEU 141 CO 0.64 0.00 0.00 -0.11 0.00 0.00 0.00 177.39 177.92 2k1s n LEU 142 N 0.00 0.00 0.00 -1.96 7.94 -1.26 -4.90 117.00 116.81 2k1s n LEU 142 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 2k1s n LEU 142 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 2k1s n LEU 142 CO 0.00 -0.30 0.00 -0.62 -1.11 0.00 0.00 177.39 175.36 2k1s n GLU 143 N 0.00 0.00 0.00 1.96 -0.58 -0.98 -4.77 120.64 116.27 2k1s n GLU 143 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 2k1s n GLU 143 Cb 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.87 2k1s n GLU 143 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 2k1s n HIS 144 N -1.27 0.00 0.00 -0.32 -0.00 -1.26 -2.41 115.22 109.96 2k1s n HIS 144 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2k1s n HIS 144 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 2k1s n HIS 144 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2k1s n HIS 145 N 0.00 0.00 -3.68 1.57 -0.00 -1.26 -5.05 115.22 106.81 2k1s n HIS 145 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 57.72 57.63 2k1s n HIS 145 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 29.99 29.89 2k1s n HIS 145 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2k1s s HIS 146 N -0.91 -0.75 0.00 1.57 5.65 -1.01 -5.16 115.29 114.68 2k1s s HIS 146 Ca 0.00 1.55 0.00 0.00 0.25 0.00 0.00 55.06 56.86 2k1s s HIS 146 Cb 0.00 0.38 0.00 0.00 -1.18 0.00 0.00 32.58 31.78 2k1s s HIS 146 CO 0.00 -0.41 0.00 0.72 -0.65 0.00 0.00 174.74 174.40 2k1s n HIS 147 N 4.33 -1.96 0.52 3.88 -0.00 -1.26 -2.31 115.22 118.43 2k1s n HIS 147 Ca -0.22 0.00 -0.02 0.00 -0.00 0.00 0.00 57.72 57.49 2k1s n HIS 147 Cb 0.56 0.00 0.07 0.00 -0.00 0.00 0.00 29.99 30.62 2k1s n HIS 147 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2k1s n HIS 148 N -0.79 0.59 -0.06 4.41 1.44 -1.26 -4.94 115.22 114.62 2k1s n HIS 148 Ca 0.00 -0.45 0.00 0.00 -2.01 0.00 0.00 57.72 55.26 2k1s n HIS 148 Cb 0.00 -0.29 0.00 0.00 0.12 0.00 0.00 29.99 29.82 2k1s n HIS 148 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14