FMO DATABASE

FMODB ID: R5M58

Calculation Name: 1VRR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VRR

Chain ID: A

ChEMBL ID:

UniProt ID: Q84AF2

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2301085.592015
FMO2-HF: Nuclear repulsion	2220490.00611
FMO2-HF: Total energy	-80595.585904
FMO2-MP2: Total energy	-80833.329844

3D Structure Molmil

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.
-23.421	-34.198	61.828	-20.472	-30.576	-0.098

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 : -0.063 / q_NPA : -0.065

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	ILE	0	0.042	0.005	3.815	-0.599	1.619	-0.024	-1.100	-1.094	0.002
4	A	4	VAL	0	-0.073	-0.028	5.928	0.036	0.036	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.888	-0.943	8.110	0.032	0.032	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.017	-0.008	10.039	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.025	-0.007	12.503	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.052	-0.067	15.923	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.027	-0.017	18.500	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.020	-0.022	21.171	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.017	-0.018	22.735	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.073	0.044	20.126	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.014	-0.003	15.196	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.868	18.586	-0.129	-0.129	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.068	-0.051	21.514	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.045	0.014	16.384	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.028	-0.019	17.552	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.001	20.327	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.067	-0.029	23.078	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.047	-0.024	19.664	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.024	0.028	18.787	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.074	0.025	17.305	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.012	0.000	15.225	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.032	0.011	11.555	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.914	-0.943	12.337	-0.629	-0.629	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.806	-0.899	10.950	-0.733	-0.733	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.012	-0.013	9.232	-0.262	-0.262	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.052	-0.035	7.821	-0.352	-0.352	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.939	-0.981	6.279	-2.040	-2.040	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.020	-0.021	5.804	-1.070	-1.070	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.013	2.650	-1.587	-0.624	0.408	-0.337	-1.033	-0.001
32	A	32	VAL	0	0.012	-0.012	2.222	-11.325	-10.278	6.376	-3.496	-3.926	-0.042
33	A	33	SER	0	-0.138	-0.053	2.468	2.446	2.707	2.153	-0.659	-1.755	-0.012
34	A	34	ILE	0	-0.015	0.007	2.410	-0.176	2.180	1.211	-0.940	-2.628	-0.001
35	A	35	ASP	-1	-0.795	-0.880	1.660	-8.591	-18.881	23.356	-8.553	-4.513	-0.059
36	A	36	ALA	0	0.039	-0.015	2.048	1.221	-0.649	6.839	-1.749	-3.220	-0.001
37	A	37	GLU	-1	-0.928	-0.957	3.818	0.319	0.513	0.028	-0.001	-0.221	0.000
38	A	38	ALA	0	-0.023	-0.004	6.987	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.071	-0.034	5.585	0.203	0.203	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.822	0.935	7.731	-0.425	-0.425	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.022	0.002	9.083	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.918	0.974	11.235	-0.309	-0.309	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.875	-0.939	13.088	0.185	0.185	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.053	-0.030	15.239	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.967	0.971	16.609	-0.173	-0.173	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.895	-0.943	16.499	0.223	0.223	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.008	0.992	20.777	-0.119	-0.119	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.063	-0.042	20.350	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.952	0.990	14.467	-0.250	-0.250	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.001	0.001	18.775	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.023	0.018	20.406	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.023	0.025	14.180	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.023	0.004	12.148	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.080	-0.036	10.442	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.051	0.023	4.894	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.037	-0.021	7.462	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.026	0.015	7.382	0.165	0.165	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.005	-0.015	8.412	0.067	0.067	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.046	0.033	8.296	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.017	-0.017	2.630	-0.904	-0.223	0.995	-0.266	-1.410	-0.001
61	A	61	ASN	0	-0.015	-0.011	6.174	0.127	0.127	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.949	-0.966	9.174	0.048	0.048	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.007	0.004	6.331	-0.181	-0.181	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.004	-0.023	3.862	-1.130	-0.428	0.103	-0.196	-0.609	0.000
65	A	65	LYS	1	0.907	0.964	8.349	-0.284	-0.284	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.928	-0.944	11.527	-0.497	-0.497	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.926	0.961	7.337	1.622	1.622	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.008	0.001	10.283	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.864	-0.944	12.592	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.046	-0.004	14.212	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.880	0.945	12.588	0.686	0.686	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.020	-0.005	15.930	0.017	0.017	0.000	0.000	0.000	0.000
73	A	73	TRP	0	-0.101	-0.049	14.317	0.078	0.078	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.991	1.002	17.432	0.087	0.087	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.879	-0.937	19.737	0.017	0.017	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.073	-0.036	20.644	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.913	0.961	22.922	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.007	-0.001	25.552	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.006	-0.004	28.411	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.013	0.003	28.039	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.005	0.003	33.734	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.019	0.003	33.207	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.022	-0.005	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.019	0.000	39.039	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.914	-0.943	40.796	0.021	0.021	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.052	0.015	40.287	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.930	0.930	41.256	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.075	0.057	42.788	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.004	0.003	36.779	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.895	0.938	38.613	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.951	-0.965	40.727	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.042	-0.018	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.041	-0.018	35.189	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.020	-0.005	36.716	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.015	0.013	38.966	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.855	-0.929	37.047	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.005	-0.015	34.748	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.930	-0.964	37.389	0.010	0.010	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.899	-0.964	40.542	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.021	-0.028	36.012	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.950	0.976	40.261	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.940	0.984	41.757	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.006	-0.013	44.451	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.052	-0.023	40.053	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.826	-0.930	44.426	0.016	0.016	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.059	0.001	46.579	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.059	-0.047	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.064	-0.031	49.643	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.853	0.942	44.323	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.887	-0.940	41.191	0.031	0.031	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.016	0.005	40.293	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.015	0.000	35.696	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.854	0.930	31.111	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.015	0.015	29.671	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.042	-0.051	24.380	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.016	0.037	24.126	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.030	0.003	20.414	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.025	0.005	17.710	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.916	-0.964	15.259	0.117	0.117	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.004	0.013	12.093	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.013	-0.015	16.619	0.010	0.010	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.815	0.890	16.774	0.331	0.331	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.893	-0.941	20.236	-0.188	-0.188	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.777	0.887	22.531	0.068	0.068	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.025	0.031	16.777	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.023	-0.010	18.131	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.001	0.004	11.401	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.859	-0.937	13.521	0.177	0.177	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.009	0.009	7.392	0.071	0.071	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.016	-0.009	10.031	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.005	-0.017	3.938	-0.273	-0.057	0.001	-0.028	-0.188	0.000
132	A	132	GLY	0	0.020	0.005	9.622	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.817	0.904	13.294	-0.213	-0.213	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.096	0.012	15.093	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.044	-0.008	16.014	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PHE	0	-0.007	-0.019	16.044	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.077	0.073	13.664	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.008	0.011	16.467	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.027	-0.013	19.911	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.731	-0.873	15.649	0.207	0.207	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.051	-0.035	17.007	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.056	-0.046	20.037	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.052	-0.015	22.850	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.848	0.936	18.382	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.033	0.030	16.297	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.024	0.006	21.777	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.014	0.017	25.102	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.007	-0.018	21.271	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.032	-0.004	25.055	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.026	-0.020	26.657	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.114	-0.055	28.987	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.879	-0.913	29.547	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.896	0.951	26.500	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.119	-0.010	19.980	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.749	-0.860	23.029	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.055	-0.038	18.560	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.015	-0.001	18.808	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.053	-0.032	12.367	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.809	-0.927	12.501	0.268	0.268	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.017	-0.005	6.640	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.014	-0.021	8.322	0.055	0.055	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.001	0.017	5.211	0.093	0.093	0.000	0.000	0.000	0.000
163	A	163	MET	0	0.055	0.031	6.106	-0.177	-0.177	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.908	0.950	8.186	-0.243	-0.243	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.950	-0.994	7.723	0.521	0.521	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.054	0.053	2.730	-0.495	-0.070	0.460	-0.126	-0.760	0.000
167	A	167	SER	0	0.020	0.006	6.886	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.848	0.941	9.104	-0.325	-0.325	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.927	-0.977	8.446	0.406	0.406	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.014	0.026	5.602	0.014	0.014	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.020	-0.023	9.787	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.034	-0.019	12.906	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.076	-0.039	15.369	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.070	0.031	9.485	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.015	0.012	12.303	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.016	-0.013	10.278	0.037	0.037	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.070	0.032	9.605	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.781	-0.903	11.425	0.277	0.277	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.029	-0.019	14.279	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.852	-0.945	14.219	0.180	0.180	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.028	0.021	15.200	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.023	-0.006	16.855	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.038	-0.017	18.845	-0.033	-0.033	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.015	0.035	18.955	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.002	-0.003	20.487	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.833	0.913	22.860	-0.104	-0.104	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.114	-0.057	23.748	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.021	0.010	27.228	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.986	0.974	25.710	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.016	0.001	26.701	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.064	0.011	26.450	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.054	0.010	22.494	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.021	-0.002	25.358	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.005	-0.009	22.374	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.026	0.026	22.855	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.033	-0.018	18.143	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.024	0.019	13.597	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.024	0.005	13.390	0.028	0.028	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.023	0.004	7.624	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.026	-0.006	8.056	0.152	0.152	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.019	0.009	2.625	-1.549	-1.116	2.723	-0.562	-2.593	0.004
202	A	202	ALA	0	-0.014	-0.045	3.492	-0.821	-0.162	0.024	-0.206	-0.476	-0.001
203	A	203	PRO	0	-0.057	0.060	1.804	3.750	-5.022	17.175	-2.253	-6.150	0.014

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