FMO DATABASE

FMODB ID: 5319Z

Calculation Name: 3MV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MV3

Chain ID: A

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptAll
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	303
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4167561.850408
FMO2-HF: Nuclear repulsion	4048598.369138
FMO2-HF: Total energy	-118963.481271
FMO2-MP2: Total energy	-119310.305111

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
1.644	4.759	0.878	-1.083	-2.909	-0.003

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.003

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	901	THR	0	0.036	-0.002	3.662	-1.317	0.229	0.010	-0.580	-0.976	0.000
4	A	902	ALA	0	-0.020	-0.013	3.618	0.147	0.633	0.007	-0.138	-0.355	0.000
5	A	903	ILE	0	0.027	0.022	2.368	-0.353	0.667	0.862	-0.360	-1.521	-0.003
6	A	904	TRP	0	-0.019	-0.011	5.832	0.874	0.874	0.000	0.000	0.000	0.000
7	A	905	ILE	0	0.007	-0.001	8.075	0.276	0.276	0.000	0.000	0.000	0.000
8	A	906	LYS	1	0.788	0.889	8.438	1.052	1.052	0.000	0.000	0.000	0.000
9	A	907	ASN	0	0.002	0.007	8.870	0.322	0.322	0.000	0.000	0.000	0.000
10	A	908	SER	0	0.010	0.002	12.018	0.144	0.144	0.000	0.000	0.000	0.000
11	A	909	LYS	1	0.831	0.903	12.696	0.578	0.578	0.000	0.000	0.000	0.000
12	A	910	LEU	0	0.013	0.036	16.457	0.047	0.047	0.000	0.000	0.000	0.000
13	A	911	PRO	0	0.030	-0.007	17.166	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	912	ALA	0	0.067	0.041	17.332	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	913	VAL	0	0.060	0.030	12.549	0.003	0.003	0.000	0.000	0.000	0.000
16	A	914	LEU	0	-0.046	-0.016	12.733	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	915	VAL	0	-0.033	-0.013	13.024	0.017	0.017	0.000	0.000	0.000	0.000
18	A	916	ALA	0	0.038	0.017	13.018	0.046	0.046	0.000	0.000	0.000	0.000
19	A	917	ALA	0	0.017	0.014	8.673	0.076	0.076	0.000	0.000	0.000	0.000
20	A	918	GLY	0	0.057	0.032	8.779	0.079	0.079	0.000	0.000	0.000	0.000
21	A	919	ALA	0	-0.043	-0.004	11.434	0.027	0.027	0.000	0.000	0.000	0.000
22	A	920	PHE	0	0.005	-0.021	12.870	0.003	0.003	0.000	0.000	0.000	0.000
23	A	921	ASP	-1	-0.831	-0.899	16.353	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	922	ALA	0	0.035	0.013	15.351	0.004	0.004	0.000	0.000	0.000	0.000
25	A	923	ALA	0	0.024	0.012	16.886	0.000	0.000	0.000	0.000	0.000	0.000
26	A	924	VAL	0	0.012	0.005	18.487	0.012	0.012	0.000	0.000	0.000	0.000
27	A	925	GLN	0	-0.028	-0.027	20.119	0.006	0.006	0.000	0.000	0.000	0.000
28	A	926	ALA	0	-0.016	-0.006	19.955	0.009	0.009	0.000	0.000	0.000	0.000
29	A	927	LEU	0	0.018	0.005	21.975	0.009	0.009	0.000	0.000	0.000	0.000
30	A	928	SER	0	-0.040	-0.031	24.356	0.008	0.008	0.000	0.000	0.000	0.000
31	A	929	LYS	1	0.867	0.928	22.430	0.183	0.183	0.000	0.000	0.000	0.000
32	A	930	GLN	0	-0.008	0.015	22.237	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	931	VAL	0	0.007	0.001	26.719	0.004	0.004	0.000	0.000	0.000	0.000
34	A	932	GLY	0	0.050	0.036	28.996	0.009	0.009	0.000	0.000	0.000	0.000
35	A	933	VAL	0	-0.042	-0.025	26.326	0.009	0.009	0.000	0.000	0.000	0.000
36	A	934	VAL	0	-0.031	-0.015	28.586	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	935	LYS	1	0.796	0.890	29.413	0.047	0.047	0.000	0.000	0.000	0.000
38	A	936	LEU	0	0.071	0.014	23.931	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	937	GLU	-1	-0.842	-0.894	26.594	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	938	PRO	0	-0.005	0.000	28.032	0.004	0.004	0.000	0.000	0.000	0.000
41	A	939	LEU	0	0.033	0.009	24.021	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	940	LYS	1	0.982	0.996	23.386	0.002	0.002	0.000	0.000	0.000	0.000
43	A	941	LYS	1	0.886	0.930	22.549	0.049	0.049	0.000	0.000	0.000	0.000
44	A	942	TYR	0	0.064	0.029	22.560	0.005	0.005	0.000	0.000	0.000	0.000
45	A	943	PHE	0	0.005	0.001	18.611	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	944	THR	0	-0.028	-0.012	17.976	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	945	ASN	0	-0.020	-0.027	18.216	0.005	0.005	0.000	0.000	0.000	0.000
48	A	946	ILE	0	-0.007	0.015	16.226	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	947	TYR	0	-0.029	-0.005	10.601	0.008	0.008	0.000	0.000	0.000	0.000
50	A	948	GLU	-1	-0.917	-0.979	13.836	0.092	0.092	0.000	0.000	0.000	0.000
51	A	949	GLY	0	-0.023	0.000	16.114	0.008	0.008	0.000	0.000	0.000	0.000
52	A	950	CYS	0	-0.068	-0.013	12.311	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	951	ARG	1	0.837	0.913	7.772	-0.298	-0.298	0.000	0.000	0.000	0.000
54	A	952	THR	0	0.004	0.006	12.174	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	953	TYR	0	0.021	-0.004	12.635	0.105	0.105	0.000	0.000	0.000	0.000
56	A	954	ILE	0	0.006	0.013	13.018	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	955	PRO	0	0.007	-0.002	15.699	0.051	0.051	0.000	0.000	0.000	0.000
58	A	956	SER	0	0.007	-0.008	15.915	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	957	THR	0	-0.022	-0.021	17.448	0.000	0.000	0.000	0.000	0.000	0.000
60	A	958	PRO	0	-0.021	0.005	20.482	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	959	CYS	0	-0.007	-0.015	21.953	0.015	0.015	0.000	0.000	0.000	0.000
62	A	960	GLU	-1	-0.895	-0.949	23.068	0.175	0.175	0.000	0.000	0.000	0.000
63	A	961	LEU	0	-0.062	-0.014	17.127	0.009	0.009	0.000	0.000	0.000	0.000
64	A	962	PRO	0	-0.015	-0.008	16.579	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	963	ALA	0	0.005	0.012	16.629	0.037	0.037	0.000	0.000	0.000	0.000
66	A	964	GLN	0	0.009	0.004	11.273	0.009	0.009	0.000	0.000	0.000	0.000
67	A	965	LEU	0	-0.021	-0.009	8.200	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	966	GLY	0	-0.009	0.002	8.233	0.115	0.115	0.000	0.000	0.000	0.000
69	A	967	TYR	0	-0.025	-0.027	5.332	-0.285	-0.285	0.000	0.000	0.000	0.000
70	A	968	VAL	0	0.000	0.006	8.977	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	969	ARG	1	0.892	0.925	4.323	1.942	2.005	-0.001	-0.005	-0.057	0.000
72	A	970	ALA	0	-0.036	-0.022	10.856	0.088	0.088	0.000	0.000	0.000	0.000
73	A	971	TYR	0	-0.061	-0.055	12.433	0.049	0.049	0.000	0.000	0.000	0.000
74	A	972	ASP	-1	-0.874	-0.922	12.069	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	973	ASP	-1	-0.921	-0.974	11.337	-0.443	-0.443	0.000	0.000	0.000	0.000
76	A	974	THR	0	-0.097	-0.036	12.557	0.017	0.017	0.000	0.000	0.000	0.000
77	A	975	VAL	0	-0.034	-0.022	13.123	0.031	0.031	0.000	0.000	0.000	0.000
78	A	976	SER	0	-0.023	-0.022	12.864	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	977	GLU	-1	-0.910	-0.959	9.719	-0.291	-0.291	0.000	0.000	0.000	0.000
80	A	978	ASP	-1	-0.896	-0.925	9.093	-0.654	-0.654	0.000	0.000	0.000	0.000
81	A	979	GLN	0	0.008	0.017	10.044	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	980	ILE	0	0.001	0.000	5.591	0.001	0.001	0.000	0.000	0.000	0.000
83	A	981	LEU	0	-0.016	-0.021	9.050	-0.133	-0.133	0.000	0.000	0.000	0.000
84	A	982	PRO	0	-0.016	0.007	10.563	0.016	0.016	0.000	0.000	0.000	0.000
85	A	983	TYR	0	0.039	0.022	11.662	0.049	0.049	0.000	0.000	0.000	0.000
86	A	984	VAL	0	0.014	-0.016	14.699	0.027	0.027	0.000	0.000	0.000	0.000
87	A	985	PRO	0	-0.047	-0.029	17.980	0.003	0.003	0.000	0.000	0.000	0.000
88	A	986	GLY	0	0.080	0.057	21.470	0.007	0.007	0.000	0.000	0.000	0.000
89	A	987	LEU	0	-0.025	-0.034	23.042	0.014	0.014	0.000	0.000	0.000	0.000
90	A	988	ASP	-1	-0.911	-0.930	25.898	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	989	VAL	0	0.051	0.013	25.085	0.011	0.011	0.000	0.000	0.000	0.000
92	A	990	VAL	0	-0.031	-0.018	27.050	0.009	0.009	0.000	0.000	0.000	0.000
93	A	991	ASN	0	0.021	0.005	29.572	0.012	0.012	0.000	0.000	0.000	0.000
94	A	992	GLU	-1	-0.837	-0.896	30.140	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	993	LYS	1	0.822	0.895	29.739	0.064	0.064	0.000	0.000	0.000	0.000
96	A	994	MET	0	-0.011	0.012	33.520	0.006	0.006	0.000	0.000	0.000	0.000
97	A	995	ASN	0	-0.018	-0.016	35.383	0.008	0.008	0.000	0.000	0.000	0.000
98	A	996	GLU	-1	-0.823	-0.889	34.235	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	997	GLY	0	0.055	0.029	37.601	0.004	0.004	0.000	0.000	0.000	0.000
100	A	998	TYR	0	-0.022	-0.024	38.967	0.004	0.004	0.000	0.000	0.000	0.000
101	A	999	LYS	1	0.847	0.908	37.895	0.038	0.038	0.000	0.000	0.000	0.000
102	A	1000	ASN	0	-0.034	-0.031	40.285	0.006	0.006	0.000	0.000	0.000	0.000
103	A	1001	PHE	0	0.010	0.014	43.604	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1002	LYS	1	0.826	0.909	45.567	0.039	0.039	0.000	0.000	0.000	0.000
105	A	1003	LEU	0	-0.038	-0.015	44.669	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1004	ASN	0	-0.018	0.003	48.173	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1005	LYS	1	0.972	0.990	44.890	0.024	0.024	0.000	0.000	0.000	0.000
108	A	1006	PRO	0	0.029	0.018	44.305	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1007	ASP	-1	-0.810	-0.915	42.869	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	1008	ILE	0	-0.005	-0.004	39.542	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1009	ALA	0	-0.008	-0.005	39.278	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	1010	ILE	0	-0.001	0.002	39.143	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1011	GLU	-1	-0.800	-0.903	34.957	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	1012	CYS	0	-0.088	-0.028	34.837	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	1013	PHE	0	0.007	-0.009	34.471	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	1014	ARG	1	0.835	0.907	33.834	0.041	0.041	0.000	0.000	0.000	0.000
117	A	1015	GLU	-1	-0.784	-0.853	29.476	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	1016	ALA	0	-0.029	-0.015	29.771	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	1017	ILE	0	0.049	0.022	30.228	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	1018	TYR	0	-0.043	-0.014	27.624	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	1019	ARG	1	0.860	0.905	25.264	0.075	0.075	0.000	0.000	0.000	0.000
122	A	1020	ILE	0	-0.010	0.004	25.589	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	1021	THR	0	-0.039	-0.043	25.403	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	1022	LEU	0	-0.075	-0.039	20.507	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	1023	LEU	0	0.003	0.017	21.682	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	1024	MET	0	-0.016	-0.011	14.325	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	1025	VAL	0	-0.020	-0.008	20.515	0.012	0.012	0.000	0.000	0.000	0.000
128	A	1026	ASP	-1	-0.773	-0.848	18.798	-0.319	-0.319	0.000	0.000	0.000	0.000
129	A	1027	ASP	-1	-0.853	-0.932	21.302	-0.164	-0.164	0.000	0.000	0.000	0.000
130	A	1028	ALA	0	-0.018	-0.022	25.022	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1029	GLU	-1	-0.797	-0.876	27.762	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	1030	ASP	-1	-0.811	-0.920	26.353	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	1031	GLU	-1	-0.839	-0.907	26.092	-0.187	-0.187	0.000	0.000	0.000	0.000
134	A	1032	LYS	1	0.785	0.872	27.948	0.119	0.119	0.000	0.000	0.000	0.000
135	A	1033	LEU	0	-0.033	-0.013	30.572	0.010	0.010	0.000	0.000	0.000	0.000
136	A	1034	ALA	0	0.025	0.004	28.105	0.008	0.008	0.000	0.000	0.000	0.000
137	A	1035	HIS	0	0.017	-0.003	29.250	0.010	0.010	0.000	0.000	0.000	0.000
138	A	1036	LYS	1	0.954	0.978	32.817	0.089	0.089	0.000	0.000	0.000	0.000
139	A	1037	ILE	0	-0.006	0.010	31.031	0.008	0.008	0.000	0.000	0.000	0.000
140	A	1038	LEU	0	0.006	0.008	31.469	0.006	0.006	0.000	0.000	0.000	0.000
141	A	1039	GLU	-1	-0.822	-0.881	34.423	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	1040	THR	0	-0.058	-0.046	37.659	0.007	0.007	0.000	0.000	0.000	0.000
143	A	1041	ALA	0	-0.006	-0.016	35.655	0.005	0.005	0.000	0.000	0.000	0.000
144	A	1042	ARG	1	0.754	0.839	37.535	0.075	0.075	0.000	0.000	0.000	0.000
145	A	1043	GLU	-1	-0.742	-0.840	39.089	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	1044	TYR	0	0.012	-0.002	40.992	0.006	0.006	0.000	0.000	0.000	0.000
147	A	1045	ILE	0	-0.013	0.008	36.935	0.004	0.004	0.000	0.000	0.000	0.000
148	A	1046	LEU	0	0.032	0.035	41.553	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1047	GLY	0	0.007	-0.009	44.056	0.003	0.003	0.000	0.000	0.000	0.000
150	A	1048	LEU	0	-0.055	-0.032	43.058	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1049	SER	0	-0.010	-0.017	43.357	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1050	ILE	0	-0.010	0.014	45.868	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1051	GLU	-1	-0.767	-0.849	49.263	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	1052	LEU	0	-0.017	-0.019	45.364	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1053	GLU	-1	-0.798	-0.888	49.268	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	1054	ARG	1	0.820	0.887	50.916	0.027	0.027	0.000	0.000	0.000	0.000
157	A	1055	ARG	1	0.731	0.834	50.946	0.028	0.028	0.000	0.000	0.000	0.000
158	A	1056	SER	0	-0.052	-0.020	51.630	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1057	LEU	0	-0.049	-0.010	53.774	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1058	LYS	1	0.988	0.995	56.917	0.017	0.017	0.000	0.000	0.000	0.000
161	A	1059	GLU	-1	-0.851	-0.927	59.941	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	1060	GLY	0	-0.003	0.002	63.405	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1061	ASN	0	-0.048	-0.026	59.854	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	1062	THR	0	-0.003	-0.012	61.095	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1063	VAL	0	0.072	0.026	62.446	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1064	ARG	1	0.805	0.878	52.432	0.029	0.029	0.000	0.000	0.000	0.000
167	A	1065	MET	0	-0.005	-0.005	57.656	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	1066	LEU	0	-0.024	-0.021	58.126	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1067	GLU	-1	-0.795	-0.869	56.524	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	1068	LEU	0	0.010	0.013	52.246	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1069	ALA	0	-0.015	-0.015	54.166	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	1070	ALA	0	-0.027	-0.011	55.799	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1071	TYR	0	-0.001	-0.026	52.084	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1072	PHE	0	0.006	0.017	48.816	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1073	THR	0	-0.041	-0.029	51.122	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	1074	LYS	1	0.869	0.937	51.344	0.043	0.043	0.000	0.000	0.000	0.000
177	A	1075	ALA	0	0.026	0.039	46.748	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1076	LYS	1	0.796	0.889	45.092	0.056	0.056	0.000	0.000	0.000	0.000
179	A	1077	LEU	0	-0.048	-0.016	44.901	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1078	SER	0	0.020	0.013	44.265	0.001	0.001	0.000	0.000	0.000	0.000
181	A	1079	PRO	0	0.092	0.039	46.179	0.002	0.002	0.000	0.000	0.000	0.000
182	A	1080	ILE	0	0.004	0.007	47.159	0.002	0.002	0.000	0.000	0.000	0.000
183	A	1081	HIS	0	-0.009	-0.008	44.331	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1082	ARG	1	0.889	0.922	48.772	0.039	0.039	0.000	0.000	0.000	0.000
185	A	1083	THR	0	-0.007	-0.021	50.844	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1084	ASN	0	-0.007	-0.005	50.496	0.002	0.002	0.000	0.000	0.000	0.000
187	A	1085	ALA	0	0.036	0.032	51.637	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1086	LEU	0	0.021	0.015	53.650	0.001	0.001	0.000	0.000	0.000	0.000
189	A	1087	GLN	0	0.028	0.018	56.467	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1088	VAL	0	-0.011	0.014	54.811	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1089	ALA	0	0.025	0.021	57.517	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1090	MET	0	-0.031	-0.011	59.201	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1091	SER	0	-0.054	-0.036	60.608	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1092	GLN	0	-0.014	-0.015	59.830	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1093	HIS	0	0.066	0.035	60.518	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1094	PHE	0	-0.041	-0.011	64.657	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1095	LYS	1	0.902	0.939	64.545	0.019	0.019	0.000	0.000	0.000	0.000
198	A	1096	HIS	0	-0.022	-0.009	64.153	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1097	LYS	1	0.925	0.963	68.459	0.017	0.017	0.000	0.000	0.000	0.000
200	A	1098	ASN	0	0.048	0.032	65.174	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1099	PHE	0	-0.014	-0.024	67.313	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1100	LEU	0	0.026	0.035	68.342	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1101	GLN	0	0.022	0.022	63.243	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	1102	ALA	0	-0.033	-0.022	64.152	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1103	SER	0	-0.025	-0.029	65.167	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1104	TYR	0	0.029	0.010	57.784	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1105	PHE	0	0.044	0.002	58.557	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	1106	ALA	0	-0.001	-0.012	60.745	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1107	GLY	0	0.044	0.014	62.522	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1108	GLU	-1	-0.807	-0.878	56.743	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	1109	PHE	0	0.005	-0.006	57.234	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	1110	LEU	0	-0.030	-0.026	58.414	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1111	LYS	1	0.811	0.928	57.554	0.032	0.032	0.000	0.000	0.000	0.000
214	A	1112	ILE	0	-0.033	-0.007	53.391	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	1113	ILE	0	-0.062	-0.027	54.223	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1114	SER	0	0.038	0.025	57.848	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1115	SER	0	0.010	-0.006	60.203	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1116	GLY	0	0.094	0.059	60.154	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1117	PRO	0	0.059	0.026	60.770	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1118	ARG	1	0.822	0.889	53.645	0.028	0.028	0.000	0.000	0.000	0.000
221	A	1119	ALA	0	0.034	0.018	60.608	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1120	GLU	-1	-0.896	-0.951	62.239	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	1121	GLN	0	-0.035	-0.015	63.583	0.001	0.001	0.000	0.000	0.000	0.000
224	A	1122	ALA	0	0.018	0.007	62.233	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1123	ARG	1	0.908	0.943	64.061	0.023	0.023	0.000	0.000	0.000	0.000
226	A	1124	LYS	1	0.980	0.994	67.285	0.017	0.017	0.000	0.000	0.000	0.000
227	A	1125	ILE	0	-0.047	-0.021	65.667	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1126	LYS	1	0.827	0.902	66.288	0.023	0.023	0.000	0.000	0.000	0.000
229	A	1127	ASN	0	-0.012	-0.008	68.499	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1128	LYS	1	0.966	0.978	71.932	0.016	0.016	0.000	0.000	0.000	0.000
231	A	1129	ALA	0	-0.006	0.014	69.536	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1130	ASP	-1	-0.764	-0.856	70.636	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	1131	SER	0	-0.099	-0.046	72.987	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1132	MET	0	-0.030	-0.023	74.993	0.001	0.001	0.000	0.000	0.000	0.000
235	A	1133	ALA	0	0.043	0.023	72.944	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1134	SER	0	-0.037	-0.029	72.093	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1135	ASP	-1	-0.848	-0.927	70.017	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	1136	ALA	0	-0.081	-0.034	70.486	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1137	ILE	0	-0.013	-0.013	65.545	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1138	PRO	0	0.041	0.043	66.330	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1139	ILE	0	-0.014	-0.023	60.574	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1140	ASP	-1	-0.774	-0.856	58.186	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	1141	PHE	0	-0.018	-0.024	56.042	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1142	ASP	-1	-0.771	-0.885	59.403	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	1143	PRO	0	-0.081	-0.036	58.679	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1144	TYR	0	-0.057	-0.034	58.724	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1145	ALA	0	0.015	0.029	58.305	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1146	LYS	1	0.764	0.866	53.065	0.044	0.044	0.000	0.000	0.000	0.000
249	A	1147	PHE	0	0.012	0.002	52.762	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1148	ASP	-1	-0.851	-0.896	47.312	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	1149	ILE	0	-0.011	-0.020	48.267	0.002	0.002	0.000	0.000	0.000	0.000
252	A	1150	CYM	-1	-0.879	-0.748	47.019	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	1151	ALA	0	0.009	-0.008	42.950	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1152	ALA	0	-0.022	-0.042	44.357	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1153	THR	0	-0.032	-0.126	45.924	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1154	TYR	0	-0.037	-0.009	45.957	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1155	LYS	1	0.805	0.877	50.530	0.032	0.032	0.000	0.000	0.000	0.000
258	A	1156	PRO	0	-0.008	0.014	51.397	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	1157	ILE	0	-0.031	-0.012	47.639	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1158	TYR	0	0.040	0.003	51.676	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1159	GLU	-1	-0.792	-0.888	51.838	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	1160	ASP	-1	-0.916	-0.943	52.825	-0.039	-0.039	0.000	0.000	0.000	0.000
263	A	1161	THR	0	-0.081	-0.041	51.534	0.001	0.001	0.000	0.000	0.000	0.000
264	A	1162	PRO	0	-0.013	0.003	50.314	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	1163	SER	0	-0.005	-0.023	46.838	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1164	VAL	0	-0.030	-0.020	42.199	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	1165	SER	0	0.032	-0.001	40.103	0.002	0.002	0.000	0.000	0.000	0.000
268	A	1166	ASP	-1	-0.756	-0.845	35.057	-0.082	-0.082	0.000	0.000	0.000	0.000
269	A	1167	PRO	0	-0.056	-0.019	32.554	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	1168	LEU	0	-0.028	0.009	29.589	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	1169	THR	0	-0.031	-0.038	32.600	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	1170	GLY	0	0.021	0.013	35.732	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1171	SER	0	-0.042	-0.044	38.519	0.003	0.003	0.000	0.000	0.000	0.000
274	A	1172	LYS	1	0.881	0.924	40.829	0.057	0.057	0.000	0.000	0.000	0.000
275	A	1173	TYR	0	0.035	-0.042	39.851	0.003	0.003	0.000	0.000	0.000	0.000
276	A	1174	VAL	0	0.106	0.028	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1175	ILE	0	0.000	-0.001	46.620	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1176	THR	0	-0.005	-0.002	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1177	GLU	-1	-0.805	-0.887	43.912	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	1178	LYS	1	0.850	0.915	39.956	0.060	0.060	0.000	0.000	0.000	0.000
281	A	1179	ASP	-1	-0.864	-0.917	38.274	-0.061	-0.061	0.000	0.000	0.000	0.000
282	A	1180	LYS	1	0.853	0.932	38.775	0.041	0.041	0.000	0.000	0.000	0.000
283	A	1181	ILE	0	-0.010	-0.014	34.727	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	1182	ASP	-1	-0.721	-0.809	35.942	-0.060	-0.060	0.000	0.000	0.000	0.000
285	A	1183	ARG	1	0.849	0.910	37.557	0.043	0.043	0.000	0.000	0.000	0.000
286	A	1184	ILE	0	-0.016	0.003	37.097	0.003	0.003	0.000	0.000	0.000	0.000
287	A	1185	ALA	0	0.034	0.005	33.091	0.002	0.002	0.000	0.000	0.000	0.000
288	A	1186	MET	0	-0.022	0.007	34.184	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	1187	ILE	0	0.002	0.009	28.309	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1188	SER	0	0.006	-0.022	30.798	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	1189	LYS	1	0.856	0.937	32.525	0.077	0.077	0.000	0.000	0.000	0.000
292	A	1190	ILE	0	0.038	0.019	35.286	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	1191	GLY	0	0.012	-0.003	38.541	0.003	0.003	0.000	0.000	0.000	0.000
294	A	1192	ALA	0	-0.035	-0.002	34.268	0.001	0.001	0.000	0.000	0.000	0.000
295	A	1193	PRO	0	-0.020	-0.007	34.169	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	1194	ALA	0	0.006	-0.006	30.505	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1195	SER	0	-0.032	-0.031	27.695	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1196	GLY	0	-0.007	0.013	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	1197	LEU	0	-0.010	-0.017	26.329	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	1198	ARG	1	0.899	0.952	23.068	0.219	0.219	0.000	0.000	0.000	0.000
301	A	1199	ILE	0	0.000	0.000	23.264	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	1200	ARG	1	0.873	0.937	21.975	0.192	0.192	0.000	0.000	0.000	0.000
303	A	1201	VAL	0	-0.069	-0.037	16.439	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)