FMO DATABASE

FMODB ID: 6672Z

Calculation Name: 2EBJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EBJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJW4

Base Structure: X-ray

Registration Date: 2023-03-13

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2139429.491236
FMO2-HF: Nuclear repulsion	2067106.137075
FMO2-HF: Total energy	-72323.354161
FMO2-MP2: Total energy	-72540.140238

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-49.912	-46.304	29.041	-11.318	-21.336	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : 0.022

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	3	LEU	0	0.047	0.021	3.566	-0.978	1.104	0.954	-0.632	-2.404	-0.004
4	A	4	VAL	0	-0.021	-0.011	4.300	-1.170	-1.235	0.029	0.194	-0.158	0.000
5	A	5	THR	0	0.041	0.027	7.908	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.052	0.029	10.534	0.047	0.047	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.056	-0.034	13.836	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.770	-0.868	16.638	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.034	-0.011	19.218	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.036	0.022	22.677	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.014	0.017	24.855	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.043	-0.029	28.374	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.052	-0.005	25.854	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.788	-0.883	26.853	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.039	-0.050	22.392	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.033	0.015	20.053	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.018	0.014	20.182	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.038	-0.033	16.292	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.039	0.019	15.407	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.035	0.014	15.850	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.016	-0.002	14.634	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.026	-0.018	10.717	0.043	0.043	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.913	-0.961	12.729	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.030	-0.005	15.213	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.055	-0.017	10.650	0.069	0.069	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.017	0.008	10.678	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.023	-0.006	8.920	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.951	-0.970	6.503	0.393	0.393	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.004	-0.007	6.752	-0.174	-0.174	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.810	-0.889	7.101	2.381	2.381	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.025	0.030	8.364	0.248	0.248	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.817	0.883	1.907	-29.950	-34.762	13.836	-5.029	-3.996	0.058
33	A	33	PRO	0	0.028	0.003	3.222	-1.975	-0.906	0.070	-0.312	-0.827	-0.001
34	A	34	LEU	0	0.014	0.008	2.552	-6.948	-3.602	1.939	-2.776	-2.510	-0.034
35	A	35	ARG	1	0.764	0.838	2.447	1.002	0.653	4.941	-1.520	-3.073	-0.004
36	A	36	LYS	1	0.881	0.944	4.265	0.427	0.699	0.002	-0.077	-0.196	0.001
37	A	37	ALA	0	0.010	0.011	7.433	-0.356	-0.356	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.009	-0.009	9.372	0.157	0.157	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.000	0.011	10.414	-0.094	-0.094	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.044	0.022	13.843	0.042	0.042	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.014	-0.026	17.309	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.801	-0.897	19.332	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.027	-0.004	19.472	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.851	-0.872	20.903	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.038	0.015	18.067	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.024	-0.005	14.015	-0.056	-0.056	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.004	-0.003	14.267	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.922	-0.959	14.293	-0.615	-0.615	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.075	0.025	12.269	-0.118	-0.118	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.050	-0.028	9.727	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.870	-0.914	8.760	-0.863	-0.863	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.853	-0.933	8.768	-1.515	-1.515	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.023	-0.007	5.426	-0.387	-0.387	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.031	-0.029	4.081	-1.354	-1.214	-0.001	-0.035	-0.105	0.000
55	A	55	ARG	1	0.879	0.937	5.870	0.919	0.919	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.827	-0.869	2.520	-5.513	-4.590	1.004	-0.585	-1.342	-0.006
57	A	57	GLY	0	-0.023	0.006	2.997	-3.044	-1.865	0.233	-0.693	-0.720	-0.007
58	A	58	PRO	0	-0.019	-0.008	2.362	-1.630	-0.926	4.969	-2.121	-3.552	0.002
59	A	59	LYS	1	0.836	0.891	2.147	1.471	0.239	1.067	2.309	-2.144	-0.004
60	A	60	ALA	0	0.047	0.031	4.545	-0.379	-0.174	-0.001	-0.029	-0.176	0.000
61	A	61	VAL	0	-0.013	-0.008	5.337	0.752	0.898	-0.001	-0.012	-0.133	0.000
62	A	62	LEU	0	-0.011	-0.003	7.603	-0.291	-0.291	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.828	0.894	9.710	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.020	0.011	12.187	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.054	0.007	14.925	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.026	0.008	18.212	0.024	0.024	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.009	-0.005	21.763	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.766	-0.871	24.590	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.878	-0.929	27.657	0.048	0.048	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.763	0.859	23.405	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.014	-0.001	27.814	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.031	-0.013	27.280	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.043	0.030	20.555	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.072	-0.037	21.910	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.016	16.874	0.015	0.015	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.727	-0.819	19.243	0.159	0.159	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.908	0.936	19.368	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.028	0.002	20.953	0.012	0.012	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.006	0.025	18.724	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.011	-0.017	20.875	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.017	-0.007	22.723	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.017	-0.012	23.909	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.044	-0.024	21.593	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.859	-0.934	25.615	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.029	-0.002	23.302	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.010	0.011	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.822	0.897	26.961	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.045	0.031	28.183	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.748	-0.852	23.454	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.054	-0.063	22.354	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.746	0.863	21.142	0.180	0.180	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.019	0.001	26.512	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.763	0.847	25.930	0.153	0.153	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.025	-0.007	28.122	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.050	-0.008	24.774	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.892	-0.950	28.953	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.908	-0.955	30.887	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.031	-0.004	27.324	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.024	-0.027	26.115	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.049	-0.005	19.212	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.009	-0.013	19.709	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.021	0.016	22.821	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.001	0.008	25.906	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.003	0.012	23.462	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.013	-0.001	22.665	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.045	0.032	24.294	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.007	-0.006	23.801	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.004	0.015	18.397	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.008	0.002	20.512	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.011	-0.007	17.330	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.802	0.924	12.750	-0.319	-0.319	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.068	0.003	12.694	0.105	0.105	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.042	0.043	14.860	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.020	-0.023	17.826	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.922	0.952	20.152	-0.299	-0.299	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.055	0.019	19.369	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.068	0.058	16.357	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.026	-0.010	19.546	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.046	-0.023	23.013	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.869	0.929	18.269	-0.543	-0.543	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.033	-0.037	18.375	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.944	0.968	22.829	-0.253	-0.253	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.873	-0.921	23.184	0.379	0.379	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.024	0.003	22.581	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.016	0.015	24.684	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.057	-0.025	21.798	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.020	-0.016	25.791	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.055	0.018	25.104	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.843	0.923	25.417	-0.168	-0.168	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.037	0.016	23.938	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.082	-0.064	23.377	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.003	-0.012	24.102	0.023	0.023	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.063	0.029	24.734	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.002	0.019	20.204	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.005	0.002	22.248	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.024	-0.025	24.218	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.029	-0.009	22.880	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.027	0.013	18.898	0.012	0.012	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.047	-0.015	17.711	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.027	0.007	17.336	0.044	0.044	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.006	0.002	17.824	0.023	0.023	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.034	0.009	13.301	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.072	-0.025	13.414	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.032	-0.018	14.906	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.031	0.011	14.223	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.011	-0.004	10.697	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.046	-0.017	12.136	0.020	0.020	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.018	-0.003	14.831	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.803	0.896	12.126	0.429	0.429	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.026	0.004	7.525	-0.050	-0.050	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.020	0.023	10.671	0.056	0.056	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.829	-0.923	13.017	0.404	0.404	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.943	-0.984	11.916	0.423	0.423	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.052	-0.010	8.062	0.252	0.252	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.003	-0.010	8.819	-0.140	-0.140	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.010	0.000	9.887	0.126	0.126	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.019	-0.006	11.949	-0.087	-0.087	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.009	-0.004	13.119	0.017	0.017	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.024	-0.004	15.319	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.048	-0.029	17.231	-0.036	-0.036	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.002	0.009	17.381	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.007	0.003	21.211	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.032	0.026	23.818	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.730	-0.839	23.932	0.059	0.059	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.777	-0.900	25.875	0.077	0.077	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.025	-0.019	25.293	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.017	-0.015	25.630	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.056	-0.017	29.267	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.026	-0.018	30.936	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.792	0.904	31.793	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.938	0.956	33.472	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.019	0.019	34.054	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.784	0.872	29.815	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.012	-0.003	31.676	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.024	-0.003	27.956	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.018	-0.006	24.450	0.008	0.008	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.033	0.013	25.188	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.035	0.009	19.951	0.026	0.026	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.853	-0.921	20.380	0.161	0.161	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.050	-0.029	20.846	0.034	0.034	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.053	-0.041	19.883	0.044	0.044	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.073	0.036	16.635	0.048	0.048	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.859	0.927	16.342	-0.207	-0.207	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.006	0.000	17.855	0.052	0.052	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.011	0.006	12.812	0.065	0.065	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.877	0.914	12.858	-0.471	-0.471	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.036	-0.021	13.404	0.098	0.098	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.045	-0.030	14.764	0.057	0.057	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.003	-0.002	8.651	0.085	0.085	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.807	-0.868	10.403	0.840	0.840	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.085	-0.041	12.365	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.074	-0.040	8.642	0.211	0.211	0.000	0.000	0.000	0.000

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