FMO DATABASE

FMODB ID: MN2RZ

Calculation Name: 1SFN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SFN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RV77

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3188979.847831
FMO2-HF: Nuclear repulsion	3092722.30503
FMO2-HF: Total energy	-96257.542801
FMO2-MP2: Total energy	-96537.38529

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)

Summations of interaction energy for fragment #1(A:1001:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.788	-4.037	10.221	-4.949	-10.025	-0.029

Interaction energy analysis for fragmet #1(A:1001:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1003	HIS	0	0.001	0.009	2.414	-5.399	-2.361	1.838	-2.011	-2.865	-0.006
4	A	1004	LEU	0	-0.053	-0.036	2.106	0.361	-0.035	5.131	-1.175	-3.561	-0.003
5	A	1005	GLY	0	0.028	0.015	3.918	-0.219	-0.036	-0.002	0.013	-0.195	0.000
6	A	1006	GLN	0	-0.031	0.001	2.459	-4.039	-2.149	3.255	-1.753	-3.392	-0.020
7	A	1007	THR	0	-0.015	-0.021	4.428	0.756	0.792	-0.001	-0.023	-0.012	0.000
8	A	1008	ARG	1	0.844	0.922	7.360	0.067	0.067	0.000	0.000	0.000	0.000
9	A	1009	SER	0	0.032	0.015	10.298	0.167	0.167	0.000	0.000	0.000	0.000
10	A	1010	ALA	0	-0.026	-0.007	12.317	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	1011	LEU	0	-0.024	-0.006	15.049	0.079	0.079	0.000	0.000	0.000	0.000
12	A	1012	HIS	0	0.028	0.015	17.451	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	1013	GLY	0	0.010	-0.001	21.313	0.027	0.027	0.000	0.000	0.000	0.000
14	A	1014	SER	0	0.044	0.005	25.001	0.023	0.023	0.000	0.000	0.000	0.000
15	A	1015	HIS	0	0.048	0.028	20.166	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	1016	ALA	0	-0.021	-0.007	19.203	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	1017	VAL	0	0.010	0.027	14.911	0.044	0.044	0.000	0.000	0.000	0.000
18	A	1018	ILE	0	-0.002	-0.004	15.452	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	1019	THR	0	0.005	-0.017	10.390	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	1020	PRO	0	0.071	0.016	12.217	0.024	0.024	0.000	0.000	0.000	0.000
21	A	1021	GLU	-1	-0.889	-0.918	7.164	0.191	0.191	0.000	0.000	0.000	0.000
22	A	1022	THR	0	-0.060	-0.028	10.235	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	1023	PHE	0	-0.027	0.002	12.263	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	1024	VAL	0	0.024	0.009	15.321	0.057	0.057	0.000	0.000	0.000	0.000
25	A	1025	ARG	1	0.816	0.891	15.756	-0.363	-0.363	0.000	0.000	0.000	0.000
26	A	1026	THR	0	-0.049	-0.024	20.937	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	1027	ALA	0	0.033	0.002	24.351	0.014	0.014	0.000	0.000	0.000	0.000
28	A	1028	LEU	0	0.009	0.012	27.845	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	1029	ALA	0	-0.011	0.000	30.932	0.007	0.007	0.000	0.000	0.000	0.000
30	A	1030	GLU	-1	-0.851	-0.929	34.058	0.046	0.046	0.000	0.000	0.000	0.000
31	A	1031	TRP	0	0.010	-0.020	30.882	0.006	0.006	0.000	0.000	0.000	0.000
32	A	1032	PRO	0	0.014	0.014	31.418	0.012	0.012	0.000	0.000	0.000	0.000
33	A	1033	GLY	0	-0.006	-0.011	31.245	0.002	0.002	0.000	0.000	0.000	0.000
34	A	1034	SER	0	-0.033	-0.015	28.382	0.015	0.015	0.000	0.000	0.000	0.000
35	A	1035	ALA	0	-0.036	-0.002	23.203	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	1036	ILE	0	0.013	-0.004	24.812	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	1037	VAL	0	-0.006	0.011	18.648	0.009	0.009	0.000	0.000	0.000	0.000
38	A	1038	LEU	0	-0.002	-0.017	21.782	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	1039	HIS	0	0.015	0.034	18.900	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	1040	ILE	0	-0.006	0.011	21.626	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	1041	ALA	0	0.056	0.021	24.418	0.018	0.018	0.000	0.000	0.000	0.000
42	A	1042	PRO	0	0.018	-0.013	27.119	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	1043	VAL	0	-0.045	-0.027	25.876	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	1044	VAL	0	-0.004	0.026	23.078	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	1045	GLY	0	0.017	0.006	23.980	0.003	0.003	0.000	0.000	0.000	0.000
46	A	1046	LEU	0	-0.051	-0.033	25.352	0.010	0.010	0.000	0.000	0.000	0.000
47	A	1047	GLY	0	-0.033	0.004	28.269	0.012	0.012	0.000	0.000	0.000	0.000
48	A	1048	ALA	0	-0.030	-0.002	28.339	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	1049	ARG	1	0.779	0.870	30.411	0.087	0.087	0.000	0.000	0.000	0.000
50	A	1050	PHE	0	-0.038	-0.016	27.574	0.008	0.008	0.000	0.000	0.000	0.000
51	A	1051	VAL	0	0.001	0.011	28.414	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	1052	GLN	0	0.026	0.013	23.392	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	1053	PHE	0	-0.043	-0.024	24.014	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	1054	THR	0	0.002	-0.011	21.720	0.010	0.010	0.000	0.000	0.000	0.000
55	A	1055	ALA	0	-0.004	0.001	24.143	0.009	0.009	0.000	0.000	0.000	0.000
56	A	1056	GLU	-1	-0.810	-0.884	20.320	0.289	0.289	0.000	0.000	0.000	0.000
57	A	1057	MET	0	-0.002	-0.009	24.986	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1058	PRO	0	0.034	0.033	27.328	0.006	0.006	0.000	0.000	0.000	0.000
59	A	1059	ALA	0	0.002	-0.017	29.135	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	1060	GLY	0	-0.056	-0.032	32.252	0.002	0.002	0.000	0.000	0.000	0.000
61	A	1061	ALA	0	-0.044	-0.009	32.031	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	1062	GLN	0	0.002	-0.018	33.999	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	1063	ALA	0	-0.003	0.010	33.390	0.002	0.002	0.000	0.000	0.000	0.000
64	A	1064	THR	0	-0.010	-0.007	35.518	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	1065	GLU	-1	-0.821	-0.871	37.139	0.039	0.039	0.000	0.000	0.000	0.000
66	A	1066	SER	0	-0.006	-0.009	35.902	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1067	VAL	0	-0.069	-0.044	38.218	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	1068	TYR	0	-0.049	-0.031	35.458	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	1069	GLN	0	-0.013	0.000	37.663	0.005	0.005	0.000	0.000	0.000	0.000
70	A	1070	ARG	1	0.797	0.866	33.949	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	1071	PHE	0	0.015	0.006	31.831	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1072	ALA	0	-0.005	0.000	31.557	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1073	PHE	0	0.045	0.017	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1074	VAL	0	0.012	0.014	28.923	0.009	0.009	0.000	0.000	0.000	0.000
75	A	1075	LEU	0	-0.044	-0.016	23.025	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	1076	SER	0	0.029	0.001	25.154	0.010	0.010	0.000	0.000	0.000	0.000
77	A	1077	GLY	0	0.019	0.012	27.188	0.000	0.000	0.000	0.000	0.000	0.000
78	A	1078	GLU	-1	-0.831	-0.909	29.805	0.085	0.085	0.000	0.000	0.000	0.000
79	A	1079	VAL	0	0.005	0.000	31.717	0.006	0.006	0.000	0.000	0.000	0.000
80	A	1080	ASP	-1	-0.785	-0.888	34.678	0.072	0.072	0.000	0.000	0.000	0.000
81	A	1081	VAL	0	-0.016	-0.013	36.939	0.001	0.001	0.000	0.000	0.000	0.000
82	A	1082	ALA	0	-0.009	-0.028	39.401	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	1083	VAL	0	0.058	0.026	42.514	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	1084	GLY	0	0.039	0.017	44.698	0.001	0.001	0.000	0.000	0.000	0.000
85	A	1085	GLY	0	-0.053	-0.004	48.462	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	1086	GLU	-1	-0.837	-0.909	45.968	0.034	0.034	0.000	0.000	0.000	0.000
87	A	1087	THR	0	-0.030	-0.025	43.374	0.002	0.002	0.000	0.000	0.000	0.000
88	A	1088	ARG	1	0.799	0.898	41.484	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	1089	THR	0	-0.021	0.013	38.663	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1090	LEU	0	-0.013	-0.003	35.141	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	1091	ARG	1	0.837	0.882	33.419	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	1092	GLU	-1	-0.852	-0.911	27.962	0.099	0.099	0.000	0.000	0.000	0.000
93	A	1093	TYR	0	-0.093	-0.098	26.410	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	1094	ASP	-1	-0.754	-0.827	31.508	0.047	0.047	0.000	0.000	0.000	0.000
95	A	1095	TYR	0	-0.092	-0.078	33.187	0.004	0.004	0.000	0.000	0.000	0.000
96	A	1096	VAL	0	-0.025	-0.020	34.966	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1097	TYR	0	-0.051	-0.021	36.286	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1098	LEU	0	0.012	-0.011	37.340	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1099	PRO	0	0.049	0.022	39.871	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1100	ALA	0	0.002	-0.007	40.980	0.003	0.003	0.000	0.000	0.000	0.000
101	A	1101	GLY	0	-0.032	-0.006	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1102	GLU	-1	-0.937	-0.966	43.257	0.025	0.025	0.000	0.000	0.000	0.000
103	A	1103	LYS	1	0.869	0.915	42.649	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	1104	HIS	0	-0.005	-0.017	38.198	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1105	MET	0	-0.030	-0.011	39.419	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1106	LEU	0	-0.031	-0.003	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	1107	THR	0	0.018	0.005	36.121	0.004	0.004	0.000	0.000	0.000	0.000
108	A	1108	ALA	0	0.009	0.027	31.779	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	1109	LYS	1	0.798	0.896	33.755	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	1110	THR	0	-0.032	-0.030	30.576	0.005	0.005	0.000	0.000	0.000	0.000
111	A	1111	ASP	-1	-0.876	-0.921	26.802	0.209	0.209	0.000	0.000	0.000	0.000
112	A	1112	ALA	0	-0.035	-0.023	27.661	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1113	ARG	1	0.829	0.917	20.047	-0.207	-0.207	0.000	0.000	0.000	0.000
114	A	1114	VAL	0	0.016	0.010	25.775	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	1115	SER	0	0.022	0.013	25.624	0.001	0.001	0.000	0.000	0.000	0.000
116	A	1116	VAL	0	-0.040	-0.023	26.857	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	1117	PHE	0	0.017	0.016	27.375	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	1118	GLU	-1	-0.790	-0.871	30.648	0.034	0.034	0.000	0.000	0.000	0.000
119	A	1119	LYS	1	0.851	0.908	32.926	0.026	0.026	0.000	0.000	0.000	0.000
120	A	1120	PRO	0	0.027	0.024	35.556	0.005	0.005	0.000	0.000	0.000	0.000
121	A	1121	TYR	0	-0.017	-0.030	38.965	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1122	GLN	0	-0.037	-0.009	39.990	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1123	THR	0	0.041	0.010	43.683	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1124	VAL	0	-0.013	-0.014	47.177	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1125	GLU	-1	-0.957	-0.979	49.705	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	1126	GLY	0	0.013	0.017	53.352	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1127	VAL	0	-0.071	-0.035	49.500	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1128	GLN	0	-0.023	-0.001	50.971	0.000	0.000	0.000	0.000	0.000	0.000
129	A	1129	ALA	0	0.007	0.000	46.232	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1130	PRO	0	-0.004	0.013	43.826	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1131	GLY	0	0.034	0.009	45.628	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1132	VAL	0	-0.005	-0.017	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1133	TYR	0	-0.032	-0.004	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	1134	TRP	0	0.014	-0.007	39.925	0.003	0.003	0.000	0.000	0.000	0.000
135	A	1135	GLY	0	0.025	0.011	38.783	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	1136	ASN	0	0.035	0.001	35.107	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1137	GLU	-1	-0.813	-0.883	31.335	0.008	0.008	0.000	0.000	0.000	0.000
138	A	1138	ARG	1	0.815	0.870	28.932	-0.070	-0.070	0.000	0.000	0.000	0.000
139	A	1139	GLU	-1	-0.954	-0.955	35.389	0.027	0.027	0.000	0.000	0.000	0.000
140	A	1140	ASN	0	-0.038	-0.010	36.997	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	1141	PRO	0	-0.024	-0.005	37.653	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1142	GLY	0	0.021	-0.015	37.133	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	1143	TYR	0	-0.040	-0.008	38.057	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1144	PRO	0	0.009	-0.007	37.535	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	1145	PHE	0	0.018	0.002	34.650	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1146	GLU	-1	-0.852	-0.908	36.863	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	1147	GLY	0	-0.056	-0.028	39.095	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1148	ASP	-1	-0.867	-0.937	34.282	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	1149	ASP	-1	-0.895	-0.942	36.836	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	1150	HIS	0	-0.104	-0.065	32.498	0.005	0.005	0.000	0.000	0.000	0.000
151	A	1151	LEU	0	-0.002	-0.004	30.825	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	1152	ILE	0	-0.040	0.002	32.733	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1153	ALA	0	0.032	0.020	32.846	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1154	ARG	1	0.872	0.960	33.221	0.004	0.004	0.000	0.000	0.000	0.000
155	A	1155	LYS	1	0.863	0.914	34.826	0.034	0.034	0.000	0.000	0.000	0.000
156	A	1156	LEU	0	-0.026	-0.013	32.324	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1157	LEU	0	-0.002	0.014	36.736	0.006	0.006	0.000	0.000	0.000	0.000
158	A	1158	PRO	0	0.019	0.010	39.313	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	1159	ASP	-1	-0.848	-0.900	41.908	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	1160	GLU	-1	-0.920	-0.971	43.008	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	1161	PRO	0	0.007	-0.007	44.635	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1162	ALA	0	0.055	0.042	46.154	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1163	PHE	0	0.028	0.010	40.634	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1164	ASP	-1	-0.768	-0.868	39.282	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	1165	PHE	0	-0.023	-0.018	34.732	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	1166	MET	0	-0.023	0.023	35.598	0.005	0.005	0.000	0.000	0.000	0.000
167	A	1167	VAL	0	0.022	-0.006	31.173	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	1168	SER	0	0.023	0.008	32.039	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1169	THR	0	-0.069	-0.059	29.597	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	1170	MET	0	-0.012	0.016	28.441	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1171	SER	0	-0.020	-0.030	28.041	0.007	0.007	0.000	0.000	0.000	0.000
172	A	1172	PHE	0	0.024	0.007	26.617	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	1173	ALA	0	0.044	0.031	27.415	0.005	0.005	0.000	0.000	0.000	0.000
174	A	1174	PRO	0	-0.041	-0.032	25.964	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	1175	GLY	0	-0.038	-0.022	26.051	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1176	ALA	0	-0.001	0.016	27.666	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	1177	SER	0	-0.015	-0.029	27.499	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	1178	LEU	0	-0.027	0.007	27.854	0.008	0.008	0.000	0.000	0.000	0.000
179	A	1179	PRO	0	0.003	0.001	30.650	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	1180	TYR	0	-0.092	-0.071	32.853	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	1181	ALA	0	-0.037	-0.016	29.943	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1182	GLU	-1	-0.890	-0.946	30.662	-0.094	-0.094	0.000	0.000	0.000	0.000
183	A	1183	VAL	0	-0.005	-0.018	31.175	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	1184	HIS	0	-0.011	-0.002	31.740	0.008	0.008	0.000	0.000	0.000	0.000
185	A	1185	TYR	0	0.028	-0.001	33.946	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	1186	MET	0	-0.022	0.005	34.364	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	1187	GLU	-1	-0.813	-0.900	30.044	-0.096	-0.096	0.000	0.000	0.000	0.000
188	A	1188	HIS	0	-0.025	-0.032	27.716	0.020	0.020	0.000	0.000	0.000	0.000
189	A	1189	GLY	0	0.060	0.029	25.738	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	1190	LEU	0	-0.054	-0.013	21.755	0.012	0.012	0.000	0.000	0.000	0.000
191	A	1191	LEU	0	0.052	0.019	20.478	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	1192	MET	0	-0.024	0.005	18.730	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	1193	LEU	0	-0.027	-0.016	20.641	0.029	0.029	0.000	0.000	0.000	0.000
194	A	1194	GLU	-1	-0.818	-0.901	22.011	0.063	0.063	0.000	0.000	0.000	0.000
195	A	1195	GLY	0	0.008	0.005	20.997	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	1196	GLU	-1	-0.939	-0.976	16.547	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	1197	GLY	0	0.048	0.025	18.020	0.008	0.008	0.000	0.000	0.000	0.000
198	A	1198	LEU	0	-0.076	-0.023	17.358	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	1199	TYR	0	0.039	0.004	19.098	0.030	0.030	0.000	0.000	0.000	0.000
200	A	1200	LYS	1	0.798	0.899	20.349	0.223	0.223	0.000	0.000	0.000	0.000
201	A	1201	LEU	0	0.003	0.000	20.195	0.033	0.033	0.000	0.000	0.000	0.000
202	A	1202	GLU	-1	-0.861	-0.924	22.652	-0.295	-0.295	0.000	0.000	0.000	0.000
203	A	1203	GLU	-1	-0.872	-0.940	23.498	-0.253	-0.253	0.000	0.000	0.000	0.000
204	A	1204	ASN	0	-0.080	-0.019	18.394	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	1205	TYR	0	0.006	-0.004	19.078	0.042	0.042	0.000	0.000	0.000	0.000
206	A	1206	TYR	0	-0.019	-0.037	14.880	-0.098	-0.098	0.000	0.000	0.000	0.000
207	A	1207	PRO	0	-0.027	-0.001	12.397	0.059	0.059	0.000	0.000	0.000	0.000
208	A	1208	VAL	0	-0.024	-0.020	13.959	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	1209	THR	0	0.023	-0.007	13.811	0.009	0.009	0.000	0.000	0.000	0.000
210	A	1210	ALA	0	-0.005	0.006	16.244	0.002	0.002	0.000	0.000	0.000	0.000
211	A	1211	GLY	0	-0.027	-0.024	16.409	0.046	0.046	0.000	0.000	0.000	0.000
212	A	1212	ASP	-1	-0.786	-0.897	13.993	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	1213	ILE	0	-0.033	-0.016	16.784	0.012	0.012	0.000	0.000	0.000	0.000
214	A	1214	ILE	0	-0.012	-0.007	18.519	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	1215	TRP	0	-0.051	-0.016	20.997	0.017	0.017	0.000	0.000	0.000	0.000
216	A	1216	MET	0	-0.031	-0.008	23.492	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	1217	GLY	0	0.068	0.033	26.052	0.018	0.018	0.000	0.000	0.000	0.000
218	A	1218	ALA	0	-0.017	-0.015	28.382	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1219	HIS	0	-0.051	-0.037	31.500	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	1220	CYS	0	-0.005	0.015	26.160	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	1221	PRO	0	-0.011	0.005	27.913	0.006	0.006	0.000	0.000	0.000	0.000
222	A	1222	GLN	0	0.025	0.010	26.219	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	1223	TRP	0	-0.004	-0.014	24.029	0.003	0.003	0.000	0.000	0.000	0.000
224	A	1224	TYR	0	0.017	-0.002	20.685	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	1225	GLY	0	0.066	0.038	23.445	0.014	0.014	0.000	0.000	0.000	0.000
226	A	1226	ALA	0	-0.020	0.007	22.647	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	1227	LEU	0	-0.033	-0.023	19.219	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	1228	GLY	0	0.062	0.042	21.176	0.018	0.018	0.000	0.000	0.000	0.000
229	A	1229	ARG	1	0.899	0.924	21.780	0.024	0.024	0.000	0.000	0.000	0.000
230	A	1230	ASN	0	-0.021	-0.007	21.478	0.011	0.011	0.000	0.000	0.000	0.000
231	A	1231	TRP	0	0.056	0.036	24.624	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	1232	SER	0	-0.033	-0.010	23.201	0.004	0.004	0.000	0.000	0.000	0.000
233	A	1233	LYS	1	0.827	0.915	24.074	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	1234	TYR	0	0.033	0.028	23.631	0.004	0.004	0.000	0.000	0.000	0.000
235	A	1235	LEU	0	0.003	0.006	25.298	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	1236	LEU	0	-0.047	-0.027	26.338	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	1237	TYR	0	0.039	0.032	28.804	0.012	0.012	0.000	0.000	0.000	0.000
238	A	1238	LYS	1	0.953	0.962	30.427	0.061	0.061	0.000	0.000	0.000	0.000
239	A	1239	ASP	-1	-0.813	-0.889	33.140	-0.060	-0.060	0.000	0.000	0.000	0.000
240	A	1240	MET	0	-0.030	-0.031	36.091	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	1241	ASN	0	-0.038	-0.014	39.410	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1242	ARG	1	0.841	0.939	41.987	0.029	0.029	0.000	0.000	0.000	0.000
243	A	1243	HIS	0	0.001	-0.009	42.901	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	1244	PRO	0	0.005	-0.001	40.829	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1245	LEU	0	-0.031	0.007	42.191	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)