FMO DATABASE

FMODB ID: R99K8

Calculation Name: 4WE2-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: 4WE2

Chain ID: A

ChEMBL ID:
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UniProt ID: P02970

Base Structure: X-ray

Registration Date: 2023-06-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3080749.64985
FMO2-HF: Nuclear repulsion	2985383.369314
FMO2-HF: Total energy	-95366.280536
FMO2-MP2: Total energy	-95648.517714

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:22:ARG)

Summations of interaction energy for fragment #1(A:22:ARG)

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.
-180.716	-183.905	29.171	-14.401	-11.582	-0.154

Interaction energy analysis for fragmet #1(A:22:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.900

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	24	LYS	1	0.907	0.957	3.859	31.859	33.917	-0.008	-0.942	-1.108	0.005
4	A	25	TRP	0	0.006	-0.001	5.745	1.166	1.166	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.877	-0.934	8.972	-31.966	-31.966	0.000	0.000	0.000	0.000
6	A	27	TRP	0	-0.005	-0.007	11.124	1.812	1.812	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.908	0.953	14.830	14.916	14.916	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.037	0.022	17.871	0.323	0.323	0.000	0.000	0.000	0.000
9	A	30	GLY	0	-0.042	-0.012	21.361	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	31	THR	0	0.012	-0.021	24.052	0.028	0.028	0.000	0.000	0.000	0.000
11	A	32	GLY	0	-0.036	-0.011	26.656	0.278	0.278	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.010	-0.009	29.035	0.298	0.298	0.000	0.000	0.000	0.000
13	A	34	ASN	0	-0.021	-0.005	31.694	0.126	0.126	0.000	0.000	0.000	0.000
14	A	35	GLY	0	0.038	0.027	33.719	0.174	0.174	0.000	0.000	0.000	0.000
15	A	36	PHE	0	-0.048	-0.013	34.488	0.142	0.142	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.015	0.017	38.480	0.066	0.066	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.050	-0.036	42.011	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	39	VAL	0	0.000	0.001	45.153	0.056	0.056	0.000	0.000	0.000	0.000
19	A	40	LEU	0	0.016	0.000	48.816	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.045	-0.038	51.046	0.029	0.029	0.000	0.000	0.000	0.000
21	A	42	ASP	-1	-0.795	-0.874	47.102	-6.729	-6.729	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.065	-0.014	47.276	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	44	THR	0	-0.016	-0.011	49.446	0.156	0.156	0.000	0.000	0.000	0.000
24	A	45	ASN	0	-0.016	-0.024	51.149	0.027	0.027	0.000	0.000	0.000	0.000
25	A	46	GLY	0	0.033	0.032	53.574	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.052	0.027	52.435	0.022	0.022	0.000	0.000	0.000	0.000
27	A	48	THR	0	-0.011	-0.013	49.843	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.863	0.929	44.947	6.928	6.928	0.000	0.000	0.000	0.000
29	A	50	LEU	0	0.044	0.031	42.870	0.118	0.118	0.000	0.000	0.000	0.000
30	A	51	THR	0	-0.013	-0.011	42.839	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	52	ILE	0	0.005	0.009	38.273	0.099	0.099	0.000	0.000	0.000	0.000
32	A	53	THR	0	0.013	0.010	39.342	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	54	VAL	0	0.005	0.004	32.941	0.036	0.036	0.000	0.000	0.000	0.000
34	A	55	THR	0	0.007	0.018	35.744	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.003	-0.025	32.024	-0.198	-0.198	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.011	0.003	27.953	0.379	0.379	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.918	0.971	27.498	9.457	9.457	0.000	0.000	0.000	0.000
38	A	59	PRO	0	0.023	0.019	22.898	0.141	0.141	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.013	-0.004	24.848	0.262	0.262	0.000	0.000	0.000	0.000
40	A	61	LEU	0	-0.001	0.001	19.111	-0.184	-0.184	0.000	0.000	0.000	0.000
41	A	62	LEU	0	-0.061	-0.021	17.691	0.218	0.218	0.000	0.000	0.000	0.000
42	A	63	GLY	0	0.065	0.022	15.052	-0.375	-0.375	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.897	0.962	10.839	23.690	23.690	0.000	0.000	0.000	0.000
44	A	65	THR	0	0.048	0.029	8.728	0.133	0.133	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.834	0.910	4.584	41.745	41.921	-0.001	-0.005	-0.171	0.000
46	A	67	GLU	-1	-0.897	-0.925	1.778	-150.096	-155.519	29.180	-13.454	-10.303	-0.159
47	A	68	ALA	0	0.012	-0.001	5.781	2.515	2.515	0.000	0.000	0.000	0.000
48	A	69	PHE	0	-0.033	-0.020	6.705	-4.232	-4.232	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.065	0.038	8.837	2.477	2.477	0.000	0.000	0.000	0.000
50	A	71	THR	0	-0.042	-0.026	9.775	-2.474	-2.474	0.000	0.000	0.000	0.000
51	A	72	PRO	0	0.011	0.001	11.577	1.020	1.020	0.000	0.000	0.000	0.000
52	A	73	VAL	0	-0.009	0.001	14.317	1.250	1.250	0.000	0.000	0.000	0.000
53	A	74	SER	0	0.003	-0.018	14.782	-1.091	-1.091	0.000	0.000	0.000	0.000
54	A	75	GLY	0	0.002	-0.017	14.738	1.088	1.088	0.000	0.000	0.000	0.000
55	A	76	GLY	0	-0.056	-0.010	13.170	-0.956	-0.956	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.033	-0.018	7.463	-1.505	-1.505	0.000	0.000	0.000	0.000
57	A	78	ASP	-1	-0.782	-0.883	6.740	-32.832	-32.832	0.000	0.000	0.000	0.000
58	A	79	GLY	0	-0.005	-0.006	9.373	-1.887	-1.887	0.000	0.000	0.000	0.000
59	A	80	ILE	0	0.007	-0.007	11.112	-0.179	-0.179	0.000	0.000	0.000	0.000
60	A	81	PRO	0	-0.010	0.010	13.114	0.899	0.899	0.000	0.000	0.000	0.000
61	A	82	GLN	0	-0.039	-0.027	15.483	1.309	1.309	0.000	0.000	0.000	0.000
62	A	83	ILE	0	-0.016	-0.008	18.694	-0.472	-0.472	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.021	-0.009	21.057	0.650	0.650	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.021	0.008	23.704	-0.247	-0.247	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.014	-0.011	26.409	0.339	0.339	0.000	0.000	0.000	0.000
66	A	87	ASP	-1	-0.753	-0.891	28.773	-9.153	-9.153	0.000	0.000	0.000	0.000
67	A	88	TYR	0	-0.086	-0.085	30.946	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.848	-0.900	32.785	-8.016	-8.016	0.000	0.000	0.000	0.000
69	A	90	GLY	0	-0.029	-0.005	30.106	0.054	0.054	0.000	0.000	0.000	0.000
70	A	91	ALA	0	-0.019	-0.001	30.619	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	92	SER	0	-0.042	-0.021	29.398	-0.228	-0.228	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.020	0.012	29.971	0.345	0.345	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.866	0.918	29.689	9.624	9.624	0.000	0.000	0.000	0.000
74	A	95	LEU	0	0.023	0.025	27.011	0.278	0.278	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.927	0.972	30.591	8.565	8.565	0.000	0.000	0.000	0.000
76	A	97	ASN	0	0.056	0.036	32.495	-0.349	-0.349	0.000	0.000	0.000	0.000
77	A	98	THR	0	-0.002	-0.013	34.467	0.179	0.179	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.914	-0.947	37.078	-7.995	-7.995	0.000	0.000	0.000	0.000
79	A	100	GLY	0	-0.023	-0.016	40.274	0.050	0.050	0.000	0.000	0.000	0.000
80	A	101	GLU	-1	-0.860	-0.914	37.091	-8.248	-8.248	0.000	0.000	0.000	0.000
81	A	102	THR	0	-0.026	-0.023	36.602	-0.089	-0.089	0.000	0.000	0.000	0.000
82	A	103	ASN	0	-0.027	-0.016	33.184	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	104	LYS	1	0.923	0.963	32.570	8.248	8.248	0.000	0.000	0.000	0.000
84	A	105	GLY	0	0.013	0.007	29.420	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.029	-0.010	30.138	-0.240	-0.240	0.000	0.000	0.000	0.000
86	A	107	ALA	0	0.024	0.002	30.656	0.082	0.082	0.000	0.000	0.000	0.000
87	A	108	TYR	0	-0.010	-0.001	32.778	0.133	0.133	0.000	0.000	0.000	0.000
88	A	109	PHE	0	0.025	0.013	30.042	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	110	VAL	0	-0.007	-0.009	33.795	0.159	0.159	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.028	0.000	31.979	-0.139	-0.139	0.000	0.000	0.000	0.000
91	A	112	PRO	0	-0.012	-0.008	35.433	0.212	0.212	0.000	0.000	0.000	0.000
92	A	113	MET	0	-0.021	0.016	36.706	-0.265	-0.265	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.915	0.974	34.492	8.846	8.846	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.052	0.012	40.056	-0.212	-0.212	0.000	0.000	0.000	0.000
95	A	116	ALA	0	-0.004	0.001	40.407	-0.148	-0.148	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.921	-0.968	41.026	-6.984	-6.984	0.000	0.000	0.000	0.000
97	A	118	GLY	0	-0.050	-0.015	39.852	0.002	0.002	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.030	-0.002	40.782	0.027	0.027	0.000	0.000	0.000	0.000
99	A	120	LYS	1	0.962	0.977	40.339	7.503	7.503	0.000	0.000	0.000	0.000
100	A	121	VAL	0	0.004	-0.010	42.611	0.188	0.188	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.034	0.014	42.964	0.165	0.165	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.057	-0.026	40.137	-0.201	-0.201	0.000	0.000	0.000	0.000
103	A	124	VAL	0	0.021	0.006	37.065	0.151	0.151	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.852	0.936	37.499	7.852	7.852	0.000	0.000	0.000	0.000
105	A	126	VAL	0	0.021	0.009	32.166	0.134	0.134	0.000	0.000	0.000	0.000
106	A	127	ASN	0	-0.087	-0.062	34.308	-0.122	-0.122	0.000	0.000	0.000	0.000
107	A	128	ALA	0	0.012	0.003	29.529	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	129	SER	0	0.000	-0.012	29.004	0.326	0.326	0.000	0.000	0.000	0.000
109	A	130	TYR	0	0.005	0.008	25.509	-0.440	-0.440	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.004	-0.003	23.330	0.448	0.448	0.000	0.000	0.000	0.000
111	A	132	GLY	0	0.038	0.024	20.417	-0.532	-0.532	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.052	-0.028	17.905	0.729	0.729	0.000	0.000	0.000	0.000
113	A	134	PHE	0	0.034	0.005	16.482	-1.147	-1.147	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.040	0.029	16.019	1.293	1.293	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.866	0.934	15.357	13.755	13.755	0.000	0.000	0.000	0.000
116	A	137	GLY	0	0.065	0.017	15.400	1.204	1.204	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.067	0.049	15.238	-1.255	-1.255	0.000	0.000	0.000	0.000
118	A	139	VAL	0	0.040	0.015	15.203	-0.173	-0.173	0.000	0.000	0.000	0.000
119	A	140	THR	0	-0.049	-0.022	17.588	0.262	0.262	0.000	0.000	0.000	0.000
120	A	141	SER	0	0.003	0.008	21.151	0.493	0.493	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.063	0.036	20.449	-0.729	-0.729	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.890	-0.919	21.028	-13.328	-13.328	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.038	0.008	18.828	-0.307	-0.307	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.919	-0.949	19.498	-12.886	-12.886	0.000	0.000	0.000	0.000
125	A	146	LEU	0	-0.019	-0.007	19.159	-1.027	-1.027	0.000	0.000	0.000	0.000
126	A	147	PHE	0	0.035	0.012	20.720	0.963	0.963	0.000	0.000	0.000	0.000
127	A	148	SER	0	-0.063	-0.053	21.744	-0.788	-0.788	0.000	0.000	0.000	0.000
128	A	149	LEU	0	-0.020	-0.019	19.059	0.239	0.239	0.000	0.000	0.000	0.000
129	A	150	PHE	0	-0.044	-0.009	23.708	0.347	0.347	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.005	-0.018	22.277	-0.490	-0.490	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.796	-0.871	24.138	-11.343	-11.343	0.000	0.000	0.000	0.000
132	A	153	GLY	0	-0.009	-0.016	24.478	0.476	0.476	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.007	-0.009	21.562	-0.471	-0.471	0.000	0.000	0.000	0.000
134	A	155	ARG	1	0.934	0.964	19.516	12.283	12.283	0.000	0.000	0.000	0.000
135	A	156	ALA	0	0.007	0.026	19.804	-0.238	-0.238	0.000	0.000	0.000	0.000
136	A	157	ILE	0	0.014	-0.002	14.899	0.031	0.031	0.000	0.000	0.000	0.000
137	A	158	PHE	0	0.003	-0.014	15.283	0.577	0.577	0.000	0.000	0.000	0.000
138	A	159	TYR	0	-0.013	0.019	19.382	0.909	0.909	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.026	0.005	22.005	-0.227	-0.227	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.029	-0.010	22.979	0.413	0.413	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.022	0.004	21.675	0.028	0.028	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.034	-0.043	25.466	0.485	0.485	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.033	0.011	27.397	-0.293	-0.293	0.000	0.000	0.000	0.000
144	A	165	THR	0	-0.037	-0.019	29.245	0.140	0.140	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.040	0.023	29.676	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.031	-0.021	31.018	-0.073	-0.073	0.000	0.000	0.000	0.000
147	A	168	GLY	0	0.078	0.043	33.504	0.208	0.208	0.000	0.000	0.000	0.000
148	A	169	ALA	0	-0.017	0.008	31.929	0.170	0.170	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.041	0.008	27.718	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.026	-0.011	26.455	0.308	0.308	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.044	0.038	28.555	-0.197	-0.197	0.000	0.000	0.000	0.000
152	A	173	SER	0	0.029	0.020	27.987	0.231	0.231	0.000	0.000	0.000	0.000
153	A	174	GLY	0	0.064	0.042	23.751	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.078	-0.088	23.311	-0.392	-0.392	0.000	0.000	0.000	0.000
155	A	176	ALA	0	0.010	0.012	25.057	-0.135	-0.135	0.000	0.000	0.000	0.000
156	A	177	ALA	0	-0.030	-0.021	23.170	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.018	-0.001	20.524	-0.312	-0.312	0.000	0.000	0.000	0.000
158	A	179	ALA	0	-0.010	0.004	21.552	-0.233	-0.233	0.000	0.000	0.000	0.000
159	A	180	ARG	1	0.814	0.905	24.300	11.310	11.310	0.000	0.000	0.000	0.000
160	A	181	THR	0	-0.004	-0.022	18.879	0.117	0.117	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.974	-0.980	19.984	-13.875	-13.875	0.000	0.000	0.000	0.000
162	A	183	LEU	0	0.003	0.016	20.954	0.187	0.187	0.000	0.000	0.000	0.000
163	A	184	PHE	0	-0.111	-0.060	22.705	0.390	0.390	0.000	0.000	0.000	0.000
164	A	185	GLY	0	0.040	0.024	20.157	0.028	0.028	0.000	0.000	0.000	0.000
165	A	186	SER	0	-0.110	-0.074	15.903	-1.418	-1.418	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.019	0.002	11.595	0.262	0.262	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.045	0.001	15.846	1.090	1.090	0.000	0.000	0.000	0.000
168	A	189	ARG	1	0.936	0.945	16.938	12.621	12.621	0.000	0.000	0.000	0.000
169	A	190	ASN	0	-0.003	-0.006	17.416	-0.382	-0.382	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.801	-0.859	13.450	-20.213	-20.213	0.000	0.000	0.000	0.000
171	A	192	ILE	0	-0.010	-0.004	12.667	-1.813	-1.813	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.029	-0.011	13.050	-1.231	-1.231	0.000	0.000	0.000	0.000
173	A	194	GLY	0	0.034	0.015	12.601	-0.638	-0.638	0.000	0.000	0.000	0.000
174	A	195	GLN	0	-0.091	-0.046	8.590	-2.195	-2.195	0.000	0.000	0.000	0.000
175	A	196	ILE	0	0.035	0.016	8.795	-2.516	-2.516	0.000	0.000	0.000	0.000
176	A	197	GLN	0	-0.022	-0.010	11.171	-0.924	-0.924	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.869	0.941	6.675	32.540	32.540	0.000	0.000	0.000	0.000
178	A	199	VAL	0	-0.071	-0.014	6.924	-1.885	-1.885	0.000	0.000	0.000	0.000
179	A	200	ASN	0	-0.002	-0.002	9.299	1.001	1.001	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.021	-0.001	13.144	0.909	0.909	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.079	-0.053	14.558	0.082	0.082	0.000	0.000	0.000	0.000
182	A	203	ILE	0	-0.014	0.020	15.688	0.920	0.920	0.000	0.000	0.000	0.000
183	A	204	THR	0	0.008	-0.011	16.934	-0.598	-0.598	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.108	-0.061	19.554	0.382	0.382	0.000	0.000	0.000	0.000
185	A	206	LEU	0	0.016	0.018	16.792	-0.392	-0.392	0.000	0.000	0.000	0.000
186	A	207	VAL	0	0.060	0.035	20.944	0.553	0.553	0.000	0.000	0.000	0.000
187	A	208	ASP	-1	-0.851	-0.901	23.787	-12.443	-12.443	0.000	0.000	0.000	0.000
188	A	209	VAL	0	0.017	0.024	24.531	0.541	0.541	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.004	0.001	26.875	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	211	GLY	0	-0.006	0.000	29.770	0.026	0.026	0.000	0.000	0.000	0.000
191	A	212	SER	0	-0.033	-0.021	27.247	-0.139	-0.139	0.000	0.000	0.000	0.000
192	A	213	TYR	0	-0.053	-0.041	24.183	0.338	0.338	0.000	0.000	0.000	0.000
193	A	214	ARG	1	0.868	0.910	22.832	11.559	11.559	0.000	0.000	0.000	0.000
194	A	215	GLU	-1	-0.775	-0.877	16.900	-17.209	-17.209	0.000	0.000	0.000	0.000
195	A	216	ASP	-1	-0.850	-0.933	17.344	-15.919	-15.919	0.000	0.000	0.000	0.000
196	A	217	MET	0	-0.075	-0.032	11.264	-0.434	-0.434	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.895	-0.918	13.516	-17.566	-17.566	0.000	0.000	0.000	0.000
198	A	219	TYR	0	-0.051	-0.059	14.956	1.218	1.218	0.000	0.000	0.000	0.000
199	A	220	THR	0	-0.025	-0.024	15.008	-0.972	-0.972	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.859	-0.914	17.236	-16.972	-16.972	0.000	0.000	0.000	0.000
201	A	222	GLY	0	-0.010	-0.006	14.666	0.324	0.324	0.000	0.000	0.000	0.000
202	A	223	THR	0	-0.075	-0.041	14.250	-1.046	-1.046	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.071	-0.012	9.805	-1.326	-1.326	0.000	0.000	0.000	0.000
204	A	225	VAL	0	0.021	-0.010	11.883	1.728	1.728	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.036	-0.014	10.962	-2.376	-2.376	0.000	0.000	0.000	0.000
206	A	227	ALA	0	0.013	-0.016	12.211	2.391	2.391	0.000	0.000	0.000	0.000
207	A	228	ALA	0	-0.012	-0.003	13.270	-1.461	-1.461	0.000	0.000	0.000	0.000
208	A	229	TYR	0	-0.021	-0.028	15.864	1.063	1.063	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.001	-0.007	18.619	-0.426	-0.426	0.000	0.000	0.000	0.000
210	A	231	LEU	0	0.010	0.025	21.418	0.563	0.563	0.000	0.000	0.000	0.000
211	A	232	GLY	0	0.063	0.014	24.581	-0.295	-0.295	0.000	0.000	0.000	0.000
212	A	233	ILE	0	0.006	0.009	26.924	0.278	0.278	0.000	0.000	0.000	0.000
213	A	234	ALA	0	0.006	0.001	30.439	-0.086	-0.086	0.000	0.000	0.000	0.000
214	A	235	ASN	0	0.043	0.010	31.294	0.297	0.297	0.000	0.000	0.000	0.000
215	A	236	GLY	0	-0.043	-0.028	34.002	0.070	0.070	0.000	0.000	0.000	0.000
216	A	237	GLN	0	0.022	0.040	32.208	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	238	THR	0	0.014	-0.007	36.319	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.006	0.019	34.364	-0.222	-0.222	0.000	0.000	0.000	0.000
219	A	240	GLU	-1	-0.813	-0.893	38.162	-7.409	-7.409	0.000	0.000	0.000	0.000
220	A	241	ALA	0	0.024	0.019	40.967	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	242	THR	0	-0.029	-0.020	42.324	0.222	0.222	0.000	0.000	0.000	0.000
222	A	243	PHE	0	0.033	-0.001	43.769	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	244	ASN	0	-0.046	-0.031	46.264	0.010	0.010	0.000	0.000	0.000	0.000
224	A	245	GLN	0	-0.010	0.001	48.856	0.173	0.173	0.000	0.000	0.000	0.000
225	A	246	ALA	0	0.008	0.006	50.440	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	247	VAL	0	-0.027	-0.010	47.650	0.018	0.018	0.000	0.000	0.000	0.000
227	A	248	THR	0	-0.003	-0.014	50.883	0.036	0.036	0.000	0.000	0.000	0.000
228	A	249	THR	0	0.016	0.011	50.440	0.117	0.117	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.027	-0.019	48.043	-0.065	-0.065	0.000	0.000	0.000	0.000
230	A	251	THR	0	-0.003	0.011	44.500	0.042	0.042	0.000	0.000	0.000	0.000
231	A	252	GLN	0	0.033	0.029	39.156	0.054	0.054	0.000	0.000	0.000	0.000
232	A	253	TRP	0	-0.025	-0.018	37.355	0.044	0.044	0.000	0.000	0.000	0.000
233	A	254	SER	0	-0.017	-0.023	34.445	-0.157	-0.157	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.008	-0.014	35.018	0.228	0.228	0.000	0.000	0.000	0.000
235	A	256	PRO	0	-0.025	-0.001	30.466	-0.206	-0.206	0.000	0.000	0.000	0.000
236	A	257	LEU	0	-0.006	0.007	27.050	0.146	0.146	0.000	0.000	0.000	0.000
237	A	258	ASN	0	-0.032	0.000	25.627	-0.536	-0.536	0.000	0.000	0.000	0.000
238	A	259	VAL	0	0.003	-0.008	20.421	0.139	0.139	0.000	0.000	0.000	0.000
239	A	260	ALA	0	0.040	0.018	19.944	-0.255	-0.255	0.000	0.000	0.000	0.000
240	A	261	ILE	0	-0.060	-0.025	14.902	0.307	0.307	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.009	0.013	15.744	0.050	0.050	0.000	0.000	0.000	0.000
242	A	263	TYR	0	0.007	-0.011	11.909	-0.871	-0.871	0.000	0.000	0.000	0.000
243	A	264	TYR	0	-0.010	0.007	14.968	1.271	1.271	0.000	0.000	0.000	0.000
244	A	265	ASP	-1	-0.938	-0.971	15.288	-15.566	-15.566	0.000	0.000	0.000	0.000
245	A	266	ASN	0	0.007	0.008	11.646	-0.980	-0.980	0.000	0.000	0.000	0.000
246	A	267	LYS	1	0.994	0.984	14.434	13.989	13.989	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.029	-0.030	11.691	1.119	1.119	0.000	0.000	0.000	0.000
248	A	269	MET	0	-0.014	0.012	12.634	-0.231	-0.231	0.000	0.000	0.000	0.000
249	A	270	THR	0	0.007	0.010	6.869	-0.404	-0.404	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.049	0.018	9.112	-0.206	-0.206	0.000	0.000	0.000	0.000
251	A	272	ASP	-1	-0.872	-0.929	9.782	-17.533	-17.533	0.000	0.000	0.000	0.000
252	A	273	PHE	0	-0.044	-0.024	13.518	-0.163	-0.163	0.000	0.000	0.000	0.000
253	A	274	ASN	0	-0.019	-0.019	15.391	1.177	1.177	0.000	0.000	0.000	0.000
254	A	275	GLY	0	0.007	0.012	19.055	-0.257	-0.257	0.000	0.000	0.000	0.000
255	A	276	SER	0	-0.044	-0.036	21.291	0.397	0.397	0.000	0.000	0.000	0.000
256	A	277	VAL	0	-0.006	0.000	24.797	-0.253	-0.253	0.000	0.000	0.000	0.000
257	A	278	ASP	-1	-0.833	-0.904	26.905	-9.138	-9.138	0.000	0.000	0.000	0.000
258	A	279	ILE	0	0.009	0.003	30.410	-0.090	-0.090	0.000	0.000	0.000	0.000
259	A	280	GLY	0	0.041	0.001	32.953	0.200	0.200	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.014	0.004	36.348	-0.163	-0.163	0.000	0.000	0.000	0.000
261	A	282	SER	0	-0.056	-0.013	38.898	0.175	0.175	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.009	-0.011	42.425	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.024	-0.022	45.840	0.084	0.084	0.000	0.000	0.000	0.000
264	A	285	ALA	0	0.020	0.009	48.682	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ARG)