FMO DATABASE

FMODB ID: R8758

Calculation Name: 4P47-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: 4P47

Chain ID: A

ChEMBL ID:
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UniProt ID: A6X7C5

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	OptH
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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4760904.82949
FMO2-HF: Nuclear repulsion	4637634.401359
FMO2-HF: Total energy	-123270.42813
FMO2-MP2: Total energy	-123633.405498

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:26:GLU)

Summations of interaction energy for fragment #1(A:26: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.
36.888	45.351	1.201	-4.401	-5.263	-0.02

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.975

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	28	ARG	1	0.833	0.909	2.893	-37.091	-33.889	0.144	-1.327	-2.018	0.006
4	A	29	SER	0	-0.005	-0.008	4.376	-8.736	-8.535	0.000	-0.029	-0.171	0.000
5	A	30	GLN	0	-0.038	-0.023	7.208	-4.027	-4.027	0.000	0.000	0.000	0.000
6	A	31	THR	0	-0.081	-0.043	10.413	-1.403	-1.403	0.000	0.000	0.000	0.000
7	A	32	ILE	0	0.022	0.017	13.609	-0.442	-0.442	0.000	0.000	0.000	0.000
8	A	33	LYS	1	0.902	0.955	16.471	-14.981	-14.981	0.000	0.000	0.000	0.000
9	A	34	PHE	0	0.030	0.016	20.210	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	35	ALA	0	0.006	0.004	22.259	-0.297	-0.297	0.000	0.000	0.000	0.000
11	A	36	ALA	0	0.033	0.012	25.932	0.023	0.023	0.000	0.000	0.000	0.000
12	A	37	ALA	0	0.063	0.029	29.055	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	38	ASN	0	-0.036	0.003	32.253	-0.469	-0.469	0.000	0.000	0.000	0.000
14	A	39	SER	0	0.033	0.006	32.104	0.318	0.318	0.000	0.000	0.000	0.000
15	A	40	LYS	1	0.976	0.968	27.632	-11.290	-11.290	0.000	0.000	0.000	0.000
16	A	41	GLY	0	0.018	0.024	32.416	-0.281	-0.281	0.000	0.000	0.000	0.000
17	A	42	HIS	0	0.037	0.035	33.309	0.053	0.053	0.000	0.000	0.000	0.000
18	A	43	PRO	0	0.094	0.039	31.925	0.373	0.373	0.000	0.000	0.000	0.000
19	A	44	GLN	0	0.018	-0.005	29.017	0.255	0.255	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.025	-0.023	27.915	0.442	0.442	0.000	0.000	0.000	0.000
21	A	46	THR	0	0.016	0.021	27.291	0.294	0.294	0.000	0.000	0.000	0.000
22	A	47	GLY	0	0.029	0.010	26.003	0.332	0.332	0.000	0.000	0.000	0.000
23	A	48	MET	0	-0.069	-0.032	23.508	0.361	0.361	0.000	0.000	0.000	0.000
24	A	49	GLU	-1	-0.921	-0.966	22.467	11.871	11.871	0.000	0.000	0.000	0.000
25	A	50	LYS	1	0.947	0.995	22.190	-12.000	-12.000	0.000	0.000	0.000	0.000
26	A	51	PHE	0	0.015	-0.003	16.724	0.599	0.599	0.000	0.000	0.000	0.000
27	A	52	ALA	0	-0.015	-0.020	18.033	0.888	0.888	0.000	0.000	0.000	0.000
28	A	53	GLU	-1	-0.929	-0.960	17.450	16.723	16.723	0.000	0.000	0.000	0.000
29	A	54	LEU	0	0.020	0.012	16.979	0.790	0.790	0.000	0.000	0.000	0.000
30	A	55	VAL	0	-0.010	-0.006	12.638	1.152	1.152	0.000	0.000	0.000	0.000
31	A	56	LYS	1	0.923	0.986	12.635	-16.042	-16.042	0.000	0.000	0.000	0.000
32	A	57	GLU	-1	-0.941	-0.973	12.944	17.618	17.618	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.874	0.934	11.268	-16.406	-16.406	0.000	0.000	0.000	0.000
34	A	59	SER	0	-0.044	-0.023	8.450	2.000	2.000	0.000	0.000	0.000	0.000
35	A	60	GLY	0	0.027	0.015	8.279	3.377	3.377	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.083	-0.045	10.374	0.896	0.896	0.000	0.000	0.000	0.000
37	A	62	GLN	0	-0.052	-0.012	5.259	5.872	5.929	-0.001	-0.001	-0.056	0.000
38	A	63	ILE	0	0.039	0.019	8.527	-0.592	-0.592	0.000	0.000	0.000	0.000
39	A	64	ASN	0	-0.022	-0.010	11.162	-2.125	-2.125	0.000	0.000	0.000	0.000
40	A	65	VAL	0	0.023	0.010	14.632	-0.298	-0.298	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.923	0.969	17.572	-14.825	-14.825	0.000	0.000	0.000	0.000
42	A	67	LEU	0	0.018	0.001	20.552	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	68	PHE	0	-0.066	-0.045	22.318	-0.088	-0.088	0.000	0.000	0.000	0.000
44	A	69	PRO	0	0.014	0.005	26.613	-0.133	-0.133	0.000	0.000	0.000	0.000
45	A	70	GLY	0	0.025	0.001	29.506	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	71	GLY	0	0.035	0.015	31.811	-0.266	-0.266	0.000	0.000	0.000	0.000
47	A	72	VAL	0	-0.065	-0.027	29.676	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	73	LEU	0	-0.048	-0.024	25.712	0.015	0.015	0.000	0.000	0.000	0.000
49	A	74	GLY	0	0.016	0.018	30.268	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	75	SER	0	-0.034	-0.008	32.656	0.138	0.138	0.000	0.000	0.000	0.000
51	A	76	ASP	-1	-0.805	-0.925	31.688	9.772	9.772	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.001	-0.021	31.387	0.243	0.243	0.000	0.000	0.000	0.000
53	A	78	GLN	0	0.014	0.025	31.691	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	79	THR	0	0.019	0.000	26.797	0.353	0.353	0.000	0.000	0.000	0.000
55	A	80	LEU	0	-0.004	0.007	27.340	0.437	0.437	0.000	0.000	0.000	0.000
56	A	81	SER	0	-0.004	-0.005	27.409	0.257	0.257	0.000	0.000	0.000	0.000
57	A	82	GLY	0	0.007	-0.002	26.920	0.189	0.189	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.015	-0.008	22.427	0.458	0.458	0.000	0.000	0.000	0.000
59	A	84	GLN	0	-0.061	-0.012	22.984	0.362	0.362	0.000	0.000	0.000	0.000
60	A	85	GLY	0	-0.021	-0.004	24.339	0.185	0.185	0.000	0.000	0.000	0.000
61	A	86	GLY	0	-0.078	-0.043	21.194	0.293	0.293	0.000	0.000	0.000	0.000
62	A	87	VAL	0	-0.067	-0.017	20.763	0.518	0.518	0.000	0.000	0.000	0.000
63	A	88	VAL	0	-0.025	-0.013	22.193	0.231	0.231	0.000	0.000	0.000	0.000
64	A	89	GLU	-1	-0.832	-0.913	16.444	16.135	16.135	0.000	0.000	0.000	0.000
65	A	90	MET	0	0.014	0.009	18.398	0.308	0.308	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.024	-0.025	21.400	-0.491	-0.491	0.000	0.000	0.000	0.000
67	A	92	VAL	0	-0.022	0.003	24.447	0.226	0.226	0.000	0.000	0.000	0.000
68	A	93	MET	0	-0.017	0.022	26.850	-0.357	-0.357	0.000	0.000	0.000	0.000
69	A	94	ASN	0	0.048	0.022	30.404	0.204	0.204	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.051	0.010	30.839	0.012	0.012	0.000	0.000	0.000	0.000
71	A	96	GLY	0	0.057	0.039	32.039	0.020	0.020	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.055	-0.040	33.128	-0.178	-0.178	0.000	0.000	0.000	0.000
73	A	98	LEU	0	0.040	0.017	28.365	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	99	SER	0	-0.030	0.022	32.534	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	100	SER	0	-0.051	-0.037	35.641	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	101	THR	0	-0.034	-0.013	29.635	0.056	0.056	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.008	-0.004	29.563	0.004	0.004	0.000	0.000	0.000	0.000
78	A	103	LYS	1	0.983	0.985	32.899	-7.561	-7.561	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.023	0.020	33.538	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.062	0.011	28.193	-0.073	-0.073	0.000	0.000	0.000	0.000
81	A	106	GLH	0	-0.087	-0.091	34.273	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.001	0.000	36.455	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.044	-0.027	33.391	-0.084	-0.084	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.921	-0.950	36.854	7.801	7.801	0.000	0.000	0.000	0.000
85	A	110	LEU	0	-0.068	-0.029	39.901	-0.230	-0.230	0.000	0.000	0.000	0.000
86	A	111	PRO	0	0.036	0.002	42.315	0.076	0.076	0.000	0.000	0.000	0.000
87	A	112	PHE	0	-0.014	-0.004	44.992	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	113	LEU	0	-0.034	-0.002	38.982	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	114	PHE	0	0.029	0.007	36.574	0.003	0.003	0.000	0.000	0.000	0.000
90	A	115	ASN	0	0.013	-0.003	41.528	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	116	SER	0	0.008	-0.003	40.543	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	117	GLY	0	0.060	0.016	36.976	0.074	0.074	0.000	0.000	0.000	0.000
93	A	118	GLU	-1	-0.838	-0.908	35.601	7.859	7.859	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.836	-0.924	35.856	7.193	7.193	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.010	0.002	35.467	0.095	0.095	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.796	-0.875	31.487	9.218	9.218	0.000	0.000	0.000	0.000
97	A	122	LYS	1	0.787	0.885	31.554	-7.474	-7.474	0.000	0.000	0.000	0.000
98	A	123	VAL	0	-0.010	0.000	32.810	0.107	0.107	0.000	0.000	0.000	0.000
99	A	124	MET	0	-0.085	-0.047	30.578	0.029	0.029	0.000	0.000	0.000	0.000
100	A	125	ASP	-1	-0.782	-0.871	27.746	10.417	10.417	0.000	0.000	0.000	0.000
101	A	126	GLY	0	0.015	0.026	27.878	0.230	0.230	0.000	0.000	0.000	0.000
102	A	127	PRO	0	0.015	-0.006	29.527	0.233	0.233	0.000	0.000	0.000	0.000
103	A	128	PHE	0	0.066	0.040	30.630	0.096	0.096	0.000	0.000	0.000	0.000
104	A	129	GLY	0	0.051	0.025	29.668	0.058	0.058	0.000	0.000	0.000	0.000
105	A	130	THR	0	-0.006	-0.010	24.853	0.413	0.413	0.000	0.000	0.000	0.000
106	A	131	ASN	0	-0.040	-0.046	26.607	0.577	0.577	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.052	-0.009	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	133	MET	0	0.001	0.001	23.552	0.171	0.171	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.936	0.975	24.280	-9.921	-9.921	0.000	0.000	0.000	0.000
110	A	135	ARG	1	0.924	0.971	25.521	-8.750	-8.750	0.000	0.000	0.000	0.000
111	A	136	LEU	0	-0.024	0.004	24.267	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	137	PRO	0	0.037	0.023	21.261	0.075	0.075	0.000	0.000	0.000	0.000
113	A	138	ASP	-1	-0.904	-0.944	23.008	10.783	10.783	0.000	0.000	0.000	0.000
114	A	139	THR	0	-0.112	-0.061	25.869	-0.198	-0.198	0.000	0.000	0.000	0.000
115	A	140	GLY	0	0.015	-0.001	22.981	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	141	LEU	0	-0.041	-0.024	22.437	0.468	0.468	0.000	0.000	0.000	0.000
117	A	142	ILE	0	0.014	0.013	17.427	-0.175	-0.175	0.000	0.000	0.000	0.000
118	A	143	GLY	0	0.011	-0.001	20.658	0.072	0.072	0.000	0.000	0.000	0.000
119	A	144	LEU	0	-0.008	-0.010	16.928	0.265	0.265	0.000	0.000	0.000	0.000
120	A	145	ALA	0	0.013	0.002	20.593	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	146	TYR	0	-0.025	-0.020	23.585	-0.154	-0.154	0.000	0.000	0.000	0.000
122	A	147	TRP	0	-0.044	-0.018	22.490	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	148	GLU	-1	-0.794	-0.861	28.419	8.284	8.284	0.000	0.000	0.000	0.000
124	A	149	LEU	0	-0.063	-0.011	32.121	0.131	0.131	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.048	0.006	34.605	-0.089	-0.089	0.000	0.000	0.000	0.000
126	A	151	PHE	0	-0.037	-0.013	37.642	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	152	ARG	1	0.766	0.879	40.723	-7.229	-7.229	0.000	0.000	0.000	0.000
128	A	153	ASN	0	-0.002	-0.012	43.497	-0.120	-0.120	0.000	0.000	0.000	0.000
129	A	154	LEU	0	0.030	0.007	46.933	0.038	0.038	0.000	0.000	0.000	0.000
130	A	155	THR	0	0.001	-0.005	50.112	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	156	ASN	0	0.041	-0.005	52.611	-0.105	-0.105	0.000	0.000	0.000	0.000
132	A	157	ASN	0	-0.010	-0.006	56.136	0.017	0.017	0.000	0.000	0.000	0.000
133	A	158	ARG	1	0.845	0.943	59.252	-5.156	-5.156	0.000	0.000	0.000	0.000
134	A	159	HIS	0	-0.035	-0.044	60.591	-0.139	-0.139	0.000	0.000	0.000	0.000
135	A	160	PRO	0	-0.010	0.001	58.586	0.089	0.089	0.000	0.000	0.000	0.000
136	A	161	VAL	0	0.007	0.018	55.393	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	162	ALA	0	-0.021	-0.009	56.050	0.109	0.109	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.894	0.958	57.342	-4.978	-4.978	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.050	0.022	56.728	0.017	0.017	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.913	-0.966	58.455	5.029	5.029	0.000	0.000	0.000	0.000
141	A	166	ASP	-1	-0.814	-0.889	59.240	5.067	5.067	0.000	0.000	0.000	0.000
142	A	167	ILE	0	-0.011	-0.006	54.528	0.035	0.035	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.008	0.007	58.533	0.021	0.021	0.000	0.000	0.000	0.000
144	A	169	GLY	0	-0.034	-0.019	60.871	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	170	LEU	0	-0.042	-0.004	57.481	0.000	0.000	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.921	0.955	57.770	-5.019	-5.019	0.000	0.000	0.000	0.000
147	A	172	ILE	0	0.016	0.018	51.693	0.024	0.024	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.889	0.957	45.367	-6.631	-6.631	0.000	0.000	0.000	0.000
149	A	174	THR	0	0.002	-0.014	48.397	0.039	0.039	0.000	0.000	0.000	0.000
150	A	175	LEU	0	-0.053	-0.024	41.636	0.019	0.019	0.000	0.000	0.000	0.000
151	A	176	GLN	0	-0.022	-0.026	45.428	-0.144	-0.144	0.000	0.000	0.000	0.000
152	A	177	SER	0	-0.009	0.013	42.017	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	178	PRO	0	0.070	0.005	43.441	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	179	VAL	0	0.038	0.029	42.671	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	180	PRO	0	0.018	0.020	43.903	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	181	VAL	0	0.044	0.029	46.811	-0.152	-0.152	0.000	0.000	0.000	0.000
157	A	182	ALA	0	-0.033	-0.011	48.900	-0.160	-0.160	0.000	0.000	0.000	0.000
158	A	183	LEU	0	0.010	0.005	47.051	-0.113	-0.113	0.000	0.000	0.000	0.000
159	A	184	PHE	0	0.031	-0.008	48.158	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.038	-0.020	52.476	-0.201	-0.201	0.000	0.000	0.000	0.000
161	A	186	ALA	0	-0.046	-0.016	53.152	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.039	-0.023	51.590	-0.070	-0.070	0.000	0.000	0.000	0.000
163	A	188	GLY	0	0.009	0.012	55.765	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.021	0.008	55.199	-0.078	-0.078	0.000	0.000	0.000	0.000
165	A	190	ASN	0	-0.005	-0.009	56.949	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	191	ALA	0	0.018	0.003	51.470	0.039	0.039	0.000	0.000	0.000	0.000
167	A	192	VAL	0	-0.011	-0.009	53.035	0.019	0.019	0.000	0.000	0.000	0.000
168	A	193	PRO	0	-0.007	0.003	50.579	0.131	0.131	0.000	0.000	0.000	0.000
169	A	194	LEU	0	0.046	0.011	50.072	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	195	PRO	0	0.048	0.030	47.711	0.185	0.185	0.000	0.000	0.000	0.000
171	A	196	TYR	0	0.031	0.008	44.840	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	197	THR	0	-0.015	-0.012	46.639	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.910	-0.959	48.151	6.020	6.020	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.041	-0.017	48.546	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	200	TYR	0	0.005	-0.022	51.247	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	201	THR	0	0.068	0.028	52.825	-0.070	-0.070	0.000	0.000	0.000	0.000
177	A	202	ALA	0	-0.016	-0.007	55.073	-0.127	-0.127	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.063	-0.033	52.226	-0.085	-0.085	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.939	-0.966	56.566	5.374	5.374	0.000	0.000	0.000	0.000
180	A	205	THR	0	-0.096	-0.051	58.782	-0.122	-0.122	0.000	0.000	0.000	0.000
181	A	206	GLY	0	0.009	0.013	59.954	-0.106	-0.106	0.000	0.000	0.000	0.000
182	A	207	THR	0	-0.087	-0.040	59.619	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	208	VAL	0	-0.058	-0.018	54.365	0.013	0.013	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.786	-0.891	57.787	5.196	5.196	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.039	-0.009	54.736	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	211	GLN	0	-0.016	0.002	48.085	0.155	0.155	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.760	-0.850	45.851	6.812	6.812	0.000	0.000	0.000	0.000
188	A	213	ASN	0	-0.045	-0.045	43.798	0.272	0.272	0.000	0.000	0.000	0.000
189	A	214	PRO	0	0.024	0.025	39.976	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	215	ASN	0	0.039	0.018	42.673	-0.212	-0.212	0.000	0.000	0.000	0.000
191	A	216	ALA	0	0.031	0.024	40.395	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	217	ASN	0	-0.025	-0.030	42.146	0.041	0.041	0.000	0.000	0.000	0.000
193	A	218	ILE	0	0.028	0.017	44.279	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.048	0.027	44.904	-0.141	-0.141	0.000	0.000	0.000	0.000
195	A	220	ASN	0	-0.042	-0.031	40.630	-0.084	-0.084	0.000	0.000	0.000	0.000
196	A	221	ALA	0	-0.050	-0.027	44.786	0.005	0.005	0.000	0.000	0.000	0.000
197	A	222	LYS	1	0.966	0.985	47.493	-6.569	-6.569	0.000	0.000	0.000	0.000
198	A	223	PHE	0	0.024	0.014	47.544	-0.125	-0.125	0.000	0.000	0.000	0.000
199	A	224	TYR	0	0.031	0.010	49.602	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	225	GLU	-1	-0.945	-0.944	53.300	5.807	5.807	0.000	0.000	0.000	0.000
201	A	226	VAL	0	-0.030	-0.005	54.549	-0.119	-0.119	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.021	-0.001	53.247	0.027	0.027	0.000	0.000	0.000	0.000
203	A	228	LYS	1	1.025	1.004	55.915	-5.123	-5.123	0.000	0.000	0.000	0.000
204	A	229	TYR	0	-0.037	0.007	56.300	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	230	LEU	0	0.011	0.007	48.582	0.071	0.071	0.000	0.000	0.000	0.000
206	A	231	THR	0	0.003	-0.026	51.768	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	232	LEU	0	-0.051	-0.018	46.899	0.124	0.124	0.000	0.000	0.000	0.000
208	A	233	THR	0	-0.015	-0.045	48.543	0.002	0.002	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.939	0.978	43.323	-6.763	-6.763	0.000	0.000	0.000	0.000
210	A	235	HIS	0	0.014	0.022	45.040	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	236	GLN	0	-0.034	-0.018	41.670	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	237	TYR	0	-0.022	-0.045	34.476	0.038	0.038	0.000	0.000	0.000	0.000
213	A	238	ASN	0	-0.011	0.010	36.247	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	239	PRO	0	0.079	0.048	31.829	0.117	0.117	0.000	0.000	0.000	0.000
215	A	240	GLN	0	-0.010	-0.028	29.693	0.203	0.203	0.000	0.000	0.000	0.000
216	A	241	ILE	0	0.018	0.011	25.531	0.080	0.080	0.000	0.000	0.000	0.000
217	A	242	VAL	0	0.011	0.005	21.478	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	243	MET	0	-0.036	-0.013	22.035	0.036	0.036	0.000	0.000	0.000	0.000
219	A	244	ILE	0	0.027	0.003	15.382	0.313	0.313	0.000	0.000	0.000	0.000
220	A	245	SER	0	-0.002	-0.014	19.292	-0.118	-0.118	0.000	0.000	0.000	0.000
221	A	246	LYS	1	0.882	0.926	17.880	-13.069	-13.069	0.000	0.000	0.000	0.000
222	A	247	LYS	1	0.937	0.974	17.173	-13.964	-13.964	0.000	0.000	0.000	0.000
223	A	248	PHE	0	0.016	-0.011	12.803	0.605	0.605	0.000	0.000	0.000	0.000
224	A	249	TRP	0	0.092	0.036	13.580	1.686	1.686	0.000	0.000	0.000	0.000
225	A	250	ASP	-1	-0.838	-0.904	12.426	16.687	16.687	0.000	0.000	0.000	0.000
226	A	251	ARG	1	0.833	0.925	11.808	-18.532	-18.532	0.000	0.000	0.000	0.000
227	A	252	LEU	0	-0.037	-0.003	8.668	2.426	2.426	0.000	0.000	0.000	0.000
228	A	253	ASN	0	-0.025	-0.028	3.152	-6.967	-5.679	0.121	-0.686	-0.723	0.001
229	A	254	ASP	-1	-0.844	-0.942	6.168	20.357	20.357	0.000	0.000	0.000	0.000
230	A	255	GLU	-1	-0.920	-0.963	2.599	27.679	31.394	0.937	-2.358	-2.295	-0.027
231	A	256	GLU	-1	-0.722	-0.839	5.544	36.826	36.826	0.000	0.000	0.000	0.000
232	A	257	LYS	1	0.911	0.963	7.632	-21.680	-21.680	0.000	0.000	0.000	0.000
233	A	258	ALA	0	0.064	0.040	9.430	-1.337	-1.337	0.000	0.000	0.000	0.000
234	A	259	VAL	0	-0.039	-0.007	8.412	-1.397	-1.397	0.000	0.000	0.000	0.000
235	A	260	ILE	0	-0.007	-0.008	11.104	-1.527	-1.527	0.000	0.000	0.000	0.000
236	A	261	GLU	-1	-0.891	-0.957	13.694	15.686	15.686	0.000	0.000	0.000	0.000
237	A	262	GLN	0	0.003	-0.005	11.892	-0.771	-0.771	0.000	0.000	0.000	0.000
238	A	263	ALA	0	0.025	0.018	15.306	-0.845	-0.845	0.000	0.000	0.000	0.000
239	A	264	ALA	0	-0.018	-0.009	17.087	-0.833	-0.833	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.016	-0.019	18.908	-0.776	-0.776	0.000	0.000	0.000	0.000
241	A	266	GLU	-1	-0.893	-0.938	19.106	13.617	13.617	0.000	0.000	0.000	0.000
242	A	267	ALA	0	-0.035	-0.036	20.963	-0.549	-0.549	0.000	0.000	0.000	0.000
243	A	268	ARG	1	0.846	0.938	22.816	-11.579	-11.579	0.000	0.000	0.000	0.000
244	A	269	ASP	-1	-0.842	-0.915	24.954	10.537	10.537	0.000	0.000	0.000	0.000
245	A	270	TYR	0	-0.055	-0.037	25.488	-0.355	-0.355	0.000	0.000	0.000	0.000
246	A	271	GLN	0	0.041	0.014	26.837	-0.340	-0.340	0.000	0.000	0.000	0.000
247	A	272	ARG	1	0.805	0.880	28.540	-10.193	-10.193	0.000	0.000	0.000	0.000
248	A	273	LYS	1	0.950	0.974	29.696	-10.044	-10.044	0.000	0.000	0.000	0.000
249	A	274	VAL	0	0.031	0.025	30.280	-0.260	-0.260	0.000	0.000	0.000	0.000
250	A	275	SER	0	-0.065	-0.045	32.638	-0.283	-0.283	0.000	0.000	0.000	0.000
251	A	276	ARG	1	0.741	0.831	33.521	-8.951	-8.951	0.000	0.000	0.000	0.000
252	A	277	GLU	-1	-0.940	-0.959	34.932	8.527	8.527	0.000	0.000	0.000	0.000
253	A	278	GLN	0	-0.022	-0.026	35.043	-0.331	-0.331	0.000	0.000	0.000	0.000
254	A	279	ASP	-1	-0.896	-0.943	38.660	7.142	7.142	0.000	0.000	0.000	0.000
255	A	280	ALA	0	-0.003	-0.003	40.674	-0.220	-0.220	0.000	0.000	0.000	0.000
256	A	281	THR	0	0.014	0.018	41.646	-0.179	-0.179	0.000	0.000	0.000	0.000
257	A	282	ALA	0	0.011	0.009	42.607	-0.167	-0.167	0.000	0.000	0.000	0.000
258	A	283	LEU	0	-0.028	-0.024	44.381	-0.223	-0.223	0.000	0.000	0.000	0.000
259	A	284	ASP	-1	-0.931	-0.952	46.249	6.480	6.480	0.000	0.000	0.000	0.000
260	A	285	GLU	-1	-0.967	-1.005	45.374	6.814	6.814	0.000	0.000	0.000	0.000
261	A	286	ILE	0	0.000	-0.013	46.724	-0.156	-0.156	0.000	0.000	0.000	0.000
262	A	287	LYS	1	0.951	0.986	49.960	-6.315	-6.315	0.000	0.000	0.000	0.000
263	A	288	LYS	1	0.902	0.958	51.802	-6.032	-6.032	0.000	0.000	0.000	0.000
264	A	289	THR	0	-0.071	-0.035	51.832	-0.102	-0.102	0.000	0.000	0.000	0.000
265	A	290	GLY	0	-0.023	-0.011	54.746	-0.090	-0.090	0.000	0.000	0.000	0.000
266	A	291	MET	0	-0.074	-0.006	52.515	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	292	GLN	0	-0.004	0.000	55.629	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	293	VAL	0	-0.020	-0.027	50.677	0.042	0.042	0.000	0.000	0.000	0.000
269	A	294	THR	0	-0.042	-0.015	53.798	-0.108	-0.108	0.000	0.000	0.000	0.000
270	A	295	GLU	-1	-0.941	-0.973	49.858	6.241	6.241	0.000	0.000	0.000	0.000
271	A	296	LEU	0	0.005	0.002	50.780	-0.123	-0.123	0.000	0.000	0.000	0.000
272	A	297	THR	0	0.036	0.028	51.341	0.105	0.105	0.000	0.000	0.000	0.000
273	A	298	PRO	0	0.070	0.018	49.491	0.024	0.024	0.000	0.000	0.000	0.000
274	A	299	GLH	0	-0.057	-0.073	51.061	0.016	0.016	0.000	0.000	0.000	0.000
275	A	300	GLU	-1	-0.862	-0.931	54.300	5.371	5.371	0.000	0.000	0.000	0.000
276	A	301	THR	0	-0.004	-0.006	48.023	0.051	0.051	0.000	0.000	0.000	0.000
277	A	302	THR	0	-0.064	-0.041	51.269	0.086	0.086	0.000	0.000	0.000	0.000
278	A	303	ARG	1	0.969	1.000	52.179	-5.190	-5.190	0.000	0.000	0.000	0.000
279	A	304	LEU	0	0.003	0.008	52.165	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	305	ARG	1	0.859	0.928	46.374	-6.322	-6.322	0.000	0.000	0.000	0.000
281	A	306	ASP	-1	-0.923	-0.972	50.866	5.739	5.739	0.000	0.000	0.000	0.000
282	A	307	ALA	0	-0.050	-0.017	53.560	-0.049	-0.049	0.000	0.000	0.000	0.000
283	A	308	VAL	0	0.009	0.002	50.082	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	309	LYS	1	0.876	0.937	49.013	-5.932	-5.932	0.000	0.000	0.000	0.000
285	A	310	PRO	0	0.007	0.000	50.969	0.063	0.063	0.000	0.000	0.000	0.000
286	A	311	ILE	0	-0.042	-0.004	51.055	0.005	0.005	0.000	0.000	0.000	0.000
287	A	312	ILE	0	0.004	-0.020	46.175	0.086	0.086	0.000	0.000	0.000	0.000
288	A	313	ASP	-1	-0.809	-0.891	47.201	6.190	6.190	0.000	0.000	0.000	0.000
289	A	314	LYS	1	0.868	0.943	48.056	-5.869	-5.869	0.000	0.000	0.000	0.000
290	A	315	PHE	0	-0.026	-0.017	43.632	0.009	0.009	0.000	0.000	0.000	0.000
291	A	316	THR	0	0.040	0.019	43.369	0.205	0.205	0.000	0.000	0.000	0.000
292	A	317	ALA	0	-0.030	-0.002	42.937	0.122	0.122	0.000	0.000	0.000	0.000
293	A	318	GLU	-1	-0.870	-0.896	41.662	7.082	7.082	0.000	0.000	0.000	0.000
294	A	319	ILE	0	-0.067	-0.017	38.000	0.204	0.204	0.000	0.000	0.000	0.000
295	A	320	GLY	0	0.014	0.001	38.094	0.221	0.221	0.000	0.000	0.000	0.000
296	A	321	ALA	0	0.031	-0.003	40.049	0.052	0.052	0.000	0.000	0.000	0.000
297	A	322	GLU	-1	-0.933	-0.950	35.528	7.798	7.798	0.000	0.000	0.000	0.000
298	A	323	THR	0	-0.004	-0.008	35.472	0.140	0.140	0.000	0.000	0.000	0.000
299	A	324	VAL	0	-0.020	-0.015	37.125	0.026	0.026	0.000	0.000	0.000	0.000
300	A	325	ASP	-1	-0.892	-0.944	40.484	6.717	6.717	0.000	0.000	0.000	0.000
301	A	326	GLU	-1	-0.895	-0.944	33.772	8.431	8.431	0.000	0.000	0.000	0.000
302	A	327	LEU	0	0.009	0.004	37.118	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	328	PHE	0	-0.023	-0.036	38.623	-0.118	-0.118	0.000	0.000	0.000	0.000
304	A	329	ALA	0	-0.037	-0.009	39.831	-0.138	-0.138	0.000	0.000	0.000	0.000
305	A	330	GLU	-1	-0.893	-0.955	35.368	8.027	8.027	0.000	0.000	0.000	0.000
306	A	331	LEU	0	-0.016	-0.016	38.903	-0.059	-0.059	0.000	0.000	0.000	0.000
307	A	332	LYS	1	0.909	0.948	41.572	-6.564	-6.564	0.000	0.000	0.000	0.000
308	A	333	LYS	1	0.946	0.990	35.872	-8.019	-8.019	0.000	0.000	0.000	0.000
309	A	334	VAL	0	-0.007	0.001	38.152	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	335	ARG	1	0.899	0.951	41.247	-6.779	-6.779	0.000	0.000	0.000	0.000
311	A	336	GLY	0	-0.016	0.001	44.660	-0.145	-0.145	0.000	0.000	0.000	0.000
312	A	337	GLU	-1	-0.917	-0.951	39.605	7.421	7.421	0.000	0.000	0.000	0.000
313	A	338	ASN	0	-0.009	0.009	43.790	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	339	ALA	0	0.061	0.013	45.507	-0.129	-0.129	0.000	0.000	0.000	0.000
315	A	340	GLU	-1	-0.846	-0.895	47.490	5.685	5.685	0.000	0.000	0.000	0.000
316	A	341	ASN	0	-0.022	-0.012	48.119	-0.224	-0.224	0.000	0.000	0.000	0.000
317	A	342	LEU	0	-0.073	-0.040	49.310	-0.111	-0.111	0.000	0.000	0.000	0.000
318	A	343	TYR	0	-0.057	-0.016	48.842	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	344	PHE	0	-0.026	-0.012	54.140	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	345	GLN	0	-0.012	0.012	56.312	-0.135	-0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)