FMO DATABASE

FMODB ID: 2N6VR

Calculation Name: 4RFA-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4RFA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8Y902

Base Structure: X-ray

Registration Date: 2023-09-24

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2609118.166593
FMO2-HF: Nuclear repulsion	2521901.326474
FMO2-HF: Total energy	-87216.840119
FMO2-MP2: Total energy	-87473.09564

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
131.691	131.93	10.294	-5.275	-5.26	-0.042

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.918 / q_NPA : -0.968

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	5	LEU	0	0.040	0.013	3.793	-8.639	-6.412	-0.018	-1.016	-1.194	0.004
4	A	6	ASP	-1	-0.867	-0.927	1.860	26.736	23.996	10.299	-4.084	-3.476	-0.046
5	A	7	THR	0	0.001	0.003	4.460	-3.292	-2.986	-0.001	-0.083	-0.222	0.000
6	A	8	VAL	0	-0.014	0.007	6.415	-3.353	-3.353	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.035	-0.023	6.849	-2.536	-2.536	0.000	0.000	0.000	0.000
8	A	10	GLY	0	-0.028	-0.019	8.590	-1.828	-1.828	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.047	0.006	10.227	-0.749	-0.749	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.070	-0.028	11.873	-1.533	-1.533	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.909	0.943	11.687	-19.573	-19.573	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.935	-0.944	14.636	16.485	16.485	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.023	-0.008	16.292	-0.945	-0.945	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.012	-0.011	19.752	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.823	-0.896	22.414	10.709	10.709	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.013	0.018	13.549	0.088	0.088	0.000	0.000	0.000	0.000
17	A	19	TYR	0	0.001	-0.028	18.386	0.274	0.274	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.785	0.897	20.557	-10.721	-10.721	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.021	0.010	19.851	-0.416	-0.416	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.011	0.019	14.272	0.484	0.484	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.015	-0.002	17.216	-0.476	-0.476	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.881	0.946	13.775	-14.672	-14.672	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.874	0.947	16.320	-12.666	-12.666	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.005	-0.001	16.199	0.734	0.734	0.000	0.000	0.000	0.000
25	A	27	TYR	0	-0.032	-0.020	18.137	-0.605	-0.605	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.007	-0.021	19.588	0.365	0.365	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.048	0.026	22.086	-0.212	-0.212	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.061	-0.049	23.523	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.839	-0.894	23.302	11.145	11.145	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.852	0.921	23.942	-9.894	-9.894	0.000	0.000	0.000	0.000
31	A	33	ILE	0	0.006	0.007	18.333	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.055	-0.037	22.601	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.003	-0.003	19.864	0.099	0.099	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.864	-0.922	24.535	10.525	10.525	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.923	-0.934	26.667	9.352	9.352	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.875	-0.936	25.838	10.093	10.093	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.902	0.937	29.137	-8.045	-8.045	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.028	0.027	26.395	0.051	0.051	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.944	0.981	24.512	-10.024	-10.024	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.023	-0.011	19.705	0.159	0.159	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.025	0.004	15.495	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	44	PHE	0	-0.020	-0.018	15.709	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.076	0.030	9.872	0.082	0.082	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.018	0.003	11.429	-0.515	-0.515	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.006	0.003	7.233	1.647	1.647	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.888	-0.945	8.044	20.516	20.516	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.037	0.009	10.648	-1.387	-1.387	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.033	0.002	12.336	0.534	0.534	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.008	-0.005	16.152	-0.848	-0.848	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.011	-0.005	19.026	0.389	0.389	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.019	0.020	21.128	-0.424	-0.424	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.818	-0.911	23.723	10.243	10.243	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.008	-0.005	27.476	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.877	-0.901	30.193	9.312	9.312	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.844	-0.932	32.930	7.823	7.823	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.011	-0.012	36.346	0.121	0.121	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.020	0.006	38.712	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.809	0.911	34.902	-8.629	-8.629	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.947	0.983	37.186	-7.863	-7.863	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.011	-0.014	32.736	0.032	0.032	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.047	0.031	30.805	-0.323	-0.323	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.009	0.001	30.723	0.152	0.152	0.000	0.000	0.000	0.000
63	A	65	ILE	0	-0.010	-0.001	24.010	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.057	-0.054	25.855	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.041	0.013	19.984	0.043	0.043	0.000	0.000	0.000	0.000
66	A	68	PHE	0	0.021	0.017	18.375	-0.465	-0.465	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.010	0.007	14.936	0.293	0.293	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.029	0.003	12.451	-0.396	-0.396	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.002	-0.008	8.601	-0.265	-0.265	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.012	-0.011	3.274	2.075	2.521	0.014	-0.092	-0.368	0.000
71	A	73	ASN	0	-0.025	0.007	8.428	-1.663	-1.663	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.032	0.023	12.135	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.005	-0.016	14.091	-0.694	-0.694	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.037	0.018	17.354	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	77	ILE	0	0.042	0.017	17.988	-0.426	-0.426	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.867	-0.939	21.318	12.039	12.039	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.067	-0.019	23.965	-0.556	-0.556	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.029	-0.027	22.199	-0.434	-0.434	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.061	-0.017	26.474	-0.344	-0.344	0.000	0.000	0.000	0.000
80	A	82	SER	0	0.028	0.005	28.567	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.037	-0.005	31.314	-0.421	-0.421	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.013	0.010	32.340	0.044	0.044	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.915	0.922	28.859	-9.374	-9.374	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.915	0.952	31.189	-8.445	-8.445	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.973	0.981	31.236	-8.169	-8.169	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.057	0.051	26.736	0.018	0.018	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.059	-0.044	26.738	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.038	0.016	20.460	0.148	0.148	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.009	-0.012	23.402	-0.217	-0.217	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.017	0.023	18.995	0.493	0.493	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.044	-0.026	20.023	-0.700	-0.700	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.014	0.003	17.087	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.904	-0.965	19.533	11.624	11.624	0.000	0.000	0.000	0.000
94	A	96	SER	0	0.012	-0.009	16.403	-0.586	-0.586	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.014	0.019	14.632	0.562	0.562	0.000	0.000	0.000	0.000
96	A	98	MET	0	0.025	0.037	11.474	-1.598	-1.598	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.012	0.002	12.402	1.035	1.035	0.000	0.000	0.000	0.000
98	A	100	TYR	0	0.015	-0.010	10.049	-1.092	-1.092	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.806	0.897	13.884	-11.367	-11.367	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.010	-0.016	12.536	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.856	-0.927	17.248	11.574	11.574	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.043	0.003	19.649	0.483	0.483	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.899	-0.934	20.933	11.166	11.166	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.008	-0.003	16.721	0.233	0.233	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.005	-0.001	14.327	0.350	0.350	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.043	-0.048	18.093	0.500	0.500	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.071	-0.040	20.684	-0.429	-0.429	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.065	-0.017	15.774	0.012	0.012	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.052	-0.016	16.422	0.941	0.941	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.002	-0.015	17.570	0.594	0.594	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.033	-0.012	19.023	0.179	0.179	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.818	0.937	11.147	-22.008	-22.008	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.012	-0.009	13.394	0.114	0.114	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.818	-0.901	9.247	28.898	28.898	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.065	0.037	11.562	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.016	0.016	14.419	-0.170	-0.170	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.870	-0.950	12.242	20.654	20.654	0.000	0.000	0.000	0.000
118	A	120	PHE	0	-0.004	0.014	7.058	0.049	0.049	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.004	0.011	10.956	0.224	0.224	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.019	-0.023	13.933	-0.571	-0.571	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.001	-0.014	10.258	-0.612	-0.612	0.000	0.000	0.000	0.000
122	A	124	SER	0	0.013	-0.006	11.010	0.454	0.454	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.073	-0.031	12.767	-0.812	-0.812	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.004	0.003	15.322	-0.706	-0.706	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.842	-0.928	11.700	23.696	23.696	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.080	-0.039	15.275	-0.745	-0.745	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.017	-0.023	17.483	-0.907	-0.907	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.027	0.027	17.709	-0.817	-0.817	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.820	0.875	15.673	-18.074	-18.074	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.052	-0.029	19.995	-1.008	-1.008	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.022	-0.021	22.967	-0.680	-0.680	0.000	0.000	0.000	0.000
132	A	134	ALA	0	0.050	0.038	22.296	-0.518	-0.518	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.026	-0.025	22.886	-0.629	-0.629	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.039	-0.018	25.876	-0.600	-0.600	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.026	0.027	27.873	-0.482	-0.482	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.066	-0.029	26.281	-0.411	-0.411	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.066	-0.039	30.876	-0.417	-0.417	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.046	-0.025	33.728	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.900	0.976	32.919	-9.608	-9.608	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.032	-0.054	35.980	-0.060	-0.060	0.000	0.000	0.000	0.000
141	A	143	PRO	0	-0.024	-0.030	34.981	0.235	0.235	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.805	0.884	33.907	-8.559	-8.559	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.737	-0.846	33.398	9.224	9.224	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.821	0.902	30.863	-9.022	-9.022	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.019	-0.006	29.269	0.406	0.406	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.013	-0.022	28.351	0.447	0.447	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.040	0.029	26.765	0.220	0.220	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.050	-0.037	25.152	0.534	0.534	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.022	-0.021	23.589	0.628	0.628	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.864	-0.928	22.450	13.798	13.798	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.002	0.003	20.787	0.963	0.963	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.073	-0.053	19.121	0.850	0.850	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.018	0.014	17.973	0.979	0.979	0.000	0.000	0.000	0.000
154	A	156	VAL	0	0.020	0.015	15.855	1.159	1.159	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.889	-0.926	14.751	17.926	17.926	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.082	-0.053	13.520	0.931	0.931	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.024	0.006	15.166	-0.341	-0.341	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.068	-0.045	12.896	1.314	1.314	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.824	-0.895	14.377	17.866	17.866	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.883	-0.938	16.056	14.974	14.974	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.906	-0.957	16.517	18.637	18.637	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.975	-0.980	19.451	13.089	13.089	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.795	0.893	21.753	-13.786	-13.786	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.026	-0.019	21.783	0.207	0.207	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.805	-0.894	21.218	12.247	12.247	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.026	0.017	17.283	0.983	0.983	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.017	-0.002	18.611	-1.023	-1.023	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.004	0.010	18.418	0.986	0.986	0.000	0.000	0.000	0.000
169	A	171	PRO	0	0.020	0.000	16.439	-0.625	-0.625	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.007	-0.010	19.155	-0.803	-0.803	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.028	-0.011	17.246	-0.682	-0.682	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.002	0.015	20.826	-0.626	-0.626	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.055	0.023	23.694	-0.409	-0.409	0.000	0.000	0.000	0.000
174	A	176	GLN	0	0.098	0.032	27.346	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.042	-0.027	30.382	-0.190	-0.190	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.017	0.008	24.204	-0.168	-0.168	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.060	0.041	26.177	0.016	0.016	0.000	0.000	0.000	0.000
178	A	180	ALA	0	0.020	0.000	27.889	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.800	0.879	27.771	-10.564	-10.564	0.000	0.000	0.000	0.000
180	A	182	TYR	0	0.030	0.026	22.195	-0.305	-0.305	0.000	0.000	0.000	0.000
181	A	183	CYS	0	0.010	0.022	27.520	0.080	0.080	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.849	0.938	26.627	-11.385	-11.385	0.000	0.000	0.000	0.000
183	A	185	THR	0	0.007	0.014	32.635	-0.381	-0.381	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.002	0.008	34.755	0.102	0.102	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.077	0.029	33.861	0.168	0.168	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.001	-0.009	36.144	0.090	0.090	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.012	-0.009	37.428	-0.126	-0.126	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.061	0.039	31.670	0.022	0.022	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.030	-0.020	34.661	0.063	0.063	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.040	-0.030	36.327	0.031	0.031	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.019	0.017	34.784	0.006	0.006	0.000	0.000	0.000	0.000
192	A	194	LEU	0	0.006	-0.002	30.069	0.132	0.132	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.050	-0.026	33.853	0.165	0.165	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.805	-0.883	36.582	8.387	8.387	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.016	0.009	29.909	0.026	0.026	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.058	-0.007	32.446	0.174	0.174	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.975	-0.986	33.642	8.041	8.041	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.837	-0.895	34.048	9.068	9.068	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.952	-0.965	31.890	9.529	9.529	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.028	0.023	25.567	0.381	0.381	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.064	-0.044	26.712	0.563	0.563	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.072	0.046	26.661	-0.443	-0.443	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.039	-0.039	29.193	-0.649	-0.649	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.918	0.967	30.189	-8.406	-8.406	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.851	0.924	29.671	-10.456	-10.456	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.019	0.038	26.122	0.104	0.104	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.027	-0.037	22.848	-0.519	-0.519	0.000	0.000	0.000	0.000
208	A	210	TYR	0	0.012	-0.007	24.434	-0.242	-0.242	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.816	0.905	22.628	-12.794	-12.794	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.018	-0.011	22.068	-0.630	-0.630	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.842	-0.925	23.189	12.512	12.512	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.856	0.895	17.246	-17.654	-17.654	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.846	-0.901	22.625	12.420	12.420	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.090	-0.045	25.345	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.083	-0.025	20.279	-0.100	-0.100	0.000	0.000	0.000	0.000
216	A	218	ASP	-1	-1.001	-0.995	20.774	14.636	14.636	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)