FMO DATABASE

FMODB ID: QYY4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3087427.805816
FMO2-HF: Nuclear repulsion	2992060.702665
FMO2-HF: Total energy	-95367.103151
FMO2-MP2: Total energy	-95649.252008

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.
-174.325	-177.862	29.297	-14.154	-11.607	-0.155

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 : 0.851 / q_NPA : 0.903

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	0.862	0.918	3.683	37.173	39.166	-0.008	-0.808	-1.178	0.004
4	A	25	TRP	0	-0.011	-0.007	5.612	1.540	1.540	0.000	0.000	0.000	0.000
5	A	26	GLU	-1	-0.871	-0.923	8.679	-31.059	-31.059	0.000	0.000	0.000	0.000
6	A	27	TRP	0	0.022	0.011	11.074	1.702	1.702	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.868	0.933	14.675	14.586	14.586	0.000	0.000	0.000	0.000
8	A	29	VAL	0	0.045	0.041	17.907	0.288	0.288	0.000	0.000	0.000	0.000
9	A	30	GLY	0	0.001	-0.001	21.396	-0.111	-0.111	0.000	0.000	0.000	0.000
10	A	31	THR	0	-0.024	-0.027	23.739	-0.102	-0.102	0.000	0.000	0.000	0.000
11	A	32	GLY	0	0.020	0.005	26.405	0.134	0.134	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.016	-0.014	28.977	0.220	0.220	0.000	0.000	0.000	0.000
13	A	34	ASN	0	-0.023	-0.008	31.587	0.116	0.116	0.000	0.000	0.000	0.000
14	A	35	GLY	0	0.025	0.022	33.871	0.198	0.198	0.000	0.000	0.000	0.000
15	A	36	PHE	0	-0.039	-0.015	34.482	0.101	0.101	0.000	0.000	0.000	0.000
16	A	37	GLY	0	0.005	0.002	38.311	0.033	0.033	0.000	0.000	0.000	0.000
17	A	38	ASN	0	-0.065	-0.035	41.987	-0.144	-0.144	0.000	0.000	0.000	0.000
18	A	39	VAL	0	0.003	-0.007	45.233	0.063	0.063	0.000	0.000	0.000	0.000
19	A	40	LEU	0	0.023	0.002	49.010	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.026	-0.025	51.005	0.019	0.019	0.000	0.000	0.000	0.000
21	A	42	ASP	-1	-0.794	-0.872	47.070	-6.716	-6.716	0.000	0.000	0.000	0.000
22	A	43	LEU	0	-0.102	-0.033	46.973	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	44	THR	0	0.003	-0.008	48.990	0.164	0.164	0.000	0.000	0.000	0.000
24	A	45	ASN	0	-0.013	-0.023	50.855	0.036	0.036	0.000	0.000	0.000	0.000
25	A	46	GLY	0	0.027	0.033	53.310	0.015	0.015	0.000	0.000	0.000	0.000
26	A	47	GLY	0	0.059	0.033	52.000	0.039	0.039	0.000	0.000	0.000	0.000
27	A	48	THR	0	-0.031	-0.030	49.809	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	49	LYS	1	0.862	0.921	44.478	6.989	6.989	0.000	0.000	0.000	0.000
29	A	50	LEU	0	0.043	0.048	42.614	0.110	0.110	0.000	0.000	0.000	0.000
30	A	51	THR	0	-0.032	-0.037	42.551	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	52	ILE	0	0.011	0.014	38.468	0.100	0.100	0.000	0.000	0.000	0.000
32	A	53	THR	0	0.009	0.006	39.051	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	54	VAL	0	-0.016	-0.001	32.879	0.042	0.042	0.000	0.000	0.000	0.000
34	A	55	THR	0	0.018	0.014	35.630	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	56	GLY	0	0.017	-0.009	32.000	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.018	0.010	27.860	0.382	0.382	0.000	0.000	0.000	0.000
37	A	58	LYS	1	0.899	0.957	27.895	9.490	9.490	0.000	0.000	0.000	0.000
38	A	59	PRO	0	0.006	0.014	23.003	0.169	0.169	0.000	0.000	0.000	0.000
39	A	60	ILE	0	-0.042	-0.024	24.826	0.248	0.248	0.000	0.000	0.000	0.000
40	A	61	LEU	0	-0.001	-0.007	19.052	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	62	LEU	0	-0.038	0.000	17.592	0.225	0.225	0.000	0.000	0.000	0.000
42	A	63	GLY	0	0.061	0.015	14.963	-0.323	-0.323	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.828	0.919	11.183	23.720	23.720	0.000	0.000	0.000	0.000
44	A	65	THR	0	0.064	0.037	8.498	0.098	0.098	0.000	0.000	0.000	0.000
45	A	66	LYS	1	0.835	0.903	4.511	42.425	42.601	-0.001	-0.007	-0.168	0.000
46	A	67	GLU	-1	-0.878	-0.920	1.794	-147.658	-153.364	29.306	-13.339	-10.261	-0.159
47	A	68	ALA	0	0.026	0.020	5.844	2.251	2.251	0.000	0.000	0.000	0.000
48	A	69	PHE	0	-0.054	-0.024	6.548	-4.314	-4.314	0.000	0.000	0.000	0.000
49	A	70	ALA	0	0.058	0.032	8.631	2.900	2.900	0.000	0.000	0.000	0.000
50	A	71	THR	0	-0.032	-0.022	9.216	-2.515	-2.515	0.000	0.000	0.000	0.000
51	A	72	PRO	0	0.011	0.002	10.891	1.013	1.013	0.000	0.000	0.000	0.000
52	A	73	VAL	0	0.016	0.000	13.744	1.318	1.318	0.000	0.000	0.000	0.000
53	A	74	SER	0	-0.036	-0.035	14.041	-1.257	-1.257	0.000	0.000	0.000	0.000
54	A	75	GLY	0	-0.029	-0.028	14.241	1.190	1.190	0.000	0.000	0.000	0.000
55	A	76	GLY	0	-0.052	-0.019	13.047	-1.264	-1.264	0.000	0.000	0.000	0.000
56	A	77	VAL	0	-0.034	-0.009	7.742	-1.279	-1.279	0.000	0.000	0.000	0.000
57	A	78	ASP	-1	-0.770	-0.865	6.399	-35.354	-35.354	0.000	0.000	0.000	0.000
58	A	79	GLY	0	-0.017	-0.013	8.982	-2.047	-2.047	0.000	0.000	0.000	0.000
59	A	80	ILE	0	0.022	0.008	10.655	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	81	PRO	0	-0.035	-0.003	12.959	0.894	0.894	0.000	0.000	0.000	0.000
61	A	82	GLN	0	-0.022	-0.022	15.288	1.329	1.329	0.000	0.000	0.000	0.000
62	A	83	ILE	0	-0.026	-0.017	18.376	-0.518	-0.518	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.018	-0.003	20.779	0.665	0.665	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.020	0.005	23.507	-0.255	-0.255	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.043	-0.026	26.330	0.309	0.309	0.000	0.000	0.000	0.000
66	A	87	ASP	-1	-0.738	-0.876	28.946	-9.168	-9.168	0.000	0.000	0.000	0.000
67	A	88	TYR	0	-0.037	-0.055	30.784	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	89	GLU	-1	-0.806	-0.872	32.604	-7.934	-7.934	0.000	0.000	0.000	0.000
69	A	90	GLY	0	0.005	0.014	30.335	0.015	0.015	0.000	0.000	0.000	0.000
70	A	91	ALA	0	-0.037	-0.010	30.906	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	92	SER	0	-0.021	-0.012	28.870	-0.195	-0.195	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.038	0.008	30.129	0.215	0.215	0.000	0.000	0.000	0.000
73	A	94	LYS	1	0.862	0.927	29.873	9.727	9.727	0.000	0.000	0.000	0.000
74	A	95	LEU	0	0.009	0.019	27.096	0.260	0.260	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.870	0.938	30.717	8.536	8.536	0.000	0.000	0.000	0.000
76	A	97	ASN	0	0.070	0.047	32.392	-0.360	-0.360	0.000	0.000	0.000	0.000
77	A	98	THR	0	0.020	-0.003	34.208	0.153	0.153	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.835	-0.902	36.940	-8.143	-8.143	0.000	0.000	0.000	0.000
79	A	100	GLY	0	0.008	0.007	40.010	0.165	0.165	0.000	0.000	0.000	0.000
80	A	101	GLU	-1	-0.824	-0.893	36.949	-8.290	-8.290	0.000	0.000	0.000	0.000
81	A	102	THR	0	-0.037	-0.020	36.321	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	103	ASN	0	-0.032	-0.027	33.199	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	104	LYS	1	0.877	0.930	32.369	8.275	8.275	0.000	0.000	0.000	0.000
84	A	105	GLY	0	0.024	0.015	29.076	-0.214	-0.214	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.044	-0.010	29.801	-0.192	-0.192	0.000	0.000	0.000	0.000
86	A	107	ALA	0	0.018	-0.006	30.759	0.025	0.025	0.000	0.000	0.000	0.000
87	A	108	TYR	0	-0.073	-0.039	32.808	0.157	0.157	0.000	0.000	0.000	0.000
88	A	109	PHE	0	0.035	0.021	30.350	-0.196	-0.196	0.000	0.000	0.000	0.000
89	A	110	VAL	0	-0.007	-0.019	33.757	0.198	0.198	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.025	0.003	31.990	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	112	PRO	0	0.021	0.012	35.596	0.194	0.194	0.000	0.000	0.000	0.000
92	A	113	MET	0	-0.055	-0.013	36.804	-0.278	-0.278	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.905	0.969	34.588	8.798	8.798	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.074	0.032	40.140	-0.202	-0.202	0.000	0.000	0.000	0.000
95	A	116	ALA	0	0.003	-0.008	40.295	-0.164	-0.164	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.924	-0.960	40.857	-7.027	-7.027	0.000	0.000	0.000	0.000
97	A	118	GLY	0	-0.035	-0.010	39.614	0.022	0.022	0.000	0.000	0.000	0.000
98	A	119	THR	0	-0.041	-0.014	40.556	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	120	LYS	1	0.855	0.919	39.263	7.725	7.725	0.000	0.000	0.000	0.000
100	A	121	VAL	0	0.008	-0.004	42.596	0.186	0.186	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.030	0.018	43.045	0.167	0.167	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.058	-0.017	39.638	-0.186	-0.186	0.000	0.000	0.000	0.000
103	A	124	VAL	0	0.015	0.008	37.048	0.160	0.160	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.825	0.907	37.479	7.926	7.926	0.000	0.000	0.000	0.000
105	A	126	VAL	0	0.013	0.003	32.331	0.110	0.110	0.000	0.000	0.000	0.000
106	A	127	ASN	0	-0.059	-0.038	34.331	-0.125	-0.125	0.000	0.000	0.000	0.000
107	A	128	ALA	0	-0.008	-0.009	29.688	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	129	SER	0	0.003	-0.013	28.829	0.313	0.313	0.000	0.000	0.000	0.000
109	A	130	TYR	0	0.006	0.003	25.457	-0.414	-0.414	0.000	0.000	0.000	0.000
110	A	131	ALA	0	0.004	0.000	23.069	0.458	0.458	0.000	0.000	0.000	0.000
111	A	132	GLY	0	0.023	0.023	20.243	-0.514	-0.514	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.035	-0.018	17.681	0.710	0.710	0.000	0.000	0.000	0.000
113	A	134	PHE	0	0.035	0.004	16.280	-1.155	-1.155	0.000	0.000	0.000	0.000
114	A	135	GLY	0	0.044	0.023	16.014	1.376	1.376	0.000	0.000	0.000	0.000
115	A	136	LYS	1	0.820	0.899	15.378	13.705	13.705	0.000	0.000	0.000	0.000
116	A	137	GLY	0	0.071	0.020	15.518	1.200	1.200	0.000	0.000	0.000	0.000
117	A	138	GLY	0	0.080	0.060	15.291	-1.384	-1.384	0.000	0.000	0.000	0.000
118	A	139	VAL	0	0.009	0.007	15.002	0.233	0.233	0.000	0.000	0.000	0.000
119	A	140	THR	0	-0.041	-0.017	17.390	0.368	0.368	0.000	0.000	0.000	0.000
120	A	141	SER	0	-0.019	-0.008	20.979	0.715	0.715	0.000	0.000	0.000	0.000
121	A	142	ALA	0	0.081	0.049	20.555	-0.651	-0.651	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.889	-0.916	21.403	-13.275	-13.275	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.058	0.027	18.985	-0.232	-0.232	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.872	-0.911	19.537	-13.477	-13.477	0.000	0.000	0.000	0.000
125	A	146	LEU	0	-0.008	-0.004	19.134	-1.018	-1.018	0.000	0.000	0.000	0.000
126	A	147	PHE	0	0.013	0.002	20.592	0.923	0.923	0.000	0.000	0.000	0.000
127	A	148	SER	0	-0.056	-0.048	21.731	-0.733	-0.733	0.000	0.000	0.000	0.000
128	A	149	LEU	0	-0.016	-0.006	19.067	0.110	0.110	0.000	0.000	0.000	0.000
129	A	150	PHE	0	-0.050	-0.016	23.715	0.383	0.383	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.002	-0.013	22.409	-0.518	-0.518	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.799	-0.872	24.146	-11.524	-11.524	0.000	0.000	0.000	0.000
132	A	153	GLY	0	0.012	-0.002	24.656	0.496	0.496	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.018	-0.014	21.575	-0.435	-0.435	0.000	0.000	0.000	0.000
134	A	155	ARG	1	0.941	0.956	19.229	12.682	12.682	0.000	0.000	0.000	0.000
135	A	156	ALA	0	0.002	0.025	19.018	-0.444	-0.444	0.000	0.000	0.000	0.000
136	A	157	ILE	0	-0.007	-0.013	14.850	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	158	PHE	0	-0.003	-0.018	15.213	0.631	0.631	0.000	0.000	0.000	0.000
138	A	159	TYR	0	-0.027	0.006	19.433	0.896	0.896	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.023	0.012	21.951	-0.251	-0.251	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.003	0.008	23.000	0.404	0.404	0.000	0.000	0.000	0.000
141	A	162	LEU	0	-0.021	0.000	21.630	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	163	THR	0	-0.017	-0.038	25.515	0.533	0.533	0.000	0.000	0.000	0.000
143	A	164	THR	0	0.043	0.020	27.463	-0.314	-0.314	0.000	0.000	0.000	0.000
144	A	165	THR	0	-0.038	-0.018	29.437	0.126	0.126	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.016	0.009	29.308	-0.086	-0.086	0.000	0.000	0.000	0.000
146	A	167	SER	0	-0.003	0.002	30.576	-0.182	-0.182	0.000	0.000	0.000	0.000
147	A	168	GLY	0	0.059	0.033	33.090	0.222	0.222	0.000	0.000	0.000	0.000
148	A	169	ALA	0	-0.010	0.007	32.297	0.189	0.189	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.054	0.020	27.690	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	171	LEU	0	-0.008	0.006	26.213	0.324	0.324	0.000	0.000	0.000	0.000
151	A	172	THR	0	0.029	0.028	28.424	-0.198	-0.198	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.007	-0.006	27.952	0.292	0.292	0.000	0.000	0.000	0.000
153	A	174	GLY	0	0.084	0.051	23.705	-0.217	-0.217	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.022	-0.040	23.371	-0.309	-0.309	0.000	0.000	0.000	0.000
155	A	176	ALA	0	-0.030	-0.005	25.114	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	177	ALA	0	-0.022	-0.011	22.840	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	178	ALA	0	0.022	0.006	20.581	-0.304	-0.304	0.000	0.000	0.000	0.000
158	A	179	ALA	0	0.001	0.006	21.412	-0.294	-0.294	0.000	0.000	0.000	0.000
159	A	180	ARG	1	0.804	0.891	24.077	11.261	11.261	0.000	0.000	0.000	0.000
160	A	181	THR	0	-0.014	-0.030	18.674	0.211	0.211	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.937	-0.962	19.943	-13.704	-13.704	0.000	0.000	0.000	0.000
162	A	183	LEU	0	0.004	0.010	20.907	0.074	0.074	0.000	0.000	0.000	0.000
163	A	184	PHE	0	-0.084	-0.043	22.533	0.563	0.563	0.000	0.000	0.000	0.000
164	A	185	GLY	0	0.017	0.010	19.870	0.023	0.023	0.000	0.000	0.000	0.000
165	A	186	SER	0	-0.080	-0.057	15.660	-1.525	-1.525	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.022	0.001	11.468	0.509	0.509	0.000	0.000	0.000	0.000
167	A	188	SER	0	0.033	-0.001	15.622	1.119	1.119	0.000	0.000	0.000	0.000
168	A	189	ARG	1	0.863	0.887	17.015	12.539	12.539	0.000	0.000	0.000	0.000
169	A	190	ASN	0	0.017	0.008	17.572	-0.257	-0.257	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.831	-0.874	13.336	-20.117	-20.117	0.000	0.000	0.000	0.000
171	A	192	ILE	0	-0.011	0.001	12.480	-1.837	-1.837	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.007	0.007	13.048	-1.216	-1.216	0.000	0.000	0.000	0.000
173	A	194	GLY	0	0.044	0.017	12.781	-0.758	-0.758	0.000	0.000	0.000	0.000
174	A	195	GLN	0	-0.065	-0.036	8.334	-2.694	-2.694	0.000	0.000	0.000	0.000
175	A	196	ILE	0	0.035	0.015	8.714	-2.815	-2.815	0.000	0.000	0.000	0.000
176	A	197	GLN	0	-0.037	-0.024	11.082	-1.019	-1.019	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.859	0.935	6.577	33.034	33.034	0.000	0.000	0.000	0.000
178	A	199	VAL	0	-0.061	-0.013	7.003	-2.428	-2.428	0.000	0.000	0.000	0.000
179	A	200	ASN	0	-0.011	-0.014	9.502	1.222	1.222	0.000	0.000	0.000	0.000
180	A	201	ALA	0	0.007	-0.004	13.247	1.029	1.029	0.000	0.000	0.000	0.000
181	A	202	ASN	0	-0.080	-0.051	14.589	0.065	0.065	0.000	0.000	0.000	0.000
182	A	203	ILE	0	-0.031	-0.003	15.778	1.003	1.003	0.000	0.000	0.000	0.000
183	A	204	THR	0	-0.034	-0.024	17.072	-0.442	-0.442	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.047	-0.037	19.747	0.219	0.219	0.000	0.000	0.000	0.000
185	A	206	LEU	0	-0.011	0.002	16.698	-0.561	-0.561	0.000	0.000	0.000	0.000
186	A	207	VAL	0	0.051	0.032	20.957	0.506	0.506	0.000	0.000	0.000	0.000
187	A	208	ASP	-1	-0.808	-0.888	23.568	-12.654	-12.654	0.000	0.000	0.000	0.000
188	A	209	VAL	0	-0.002	0.016	24.446	0.476	0.476	0.000	0.000	0.000	0.000
189	A	210	ALA	0	0.007	0.002	26.793	-0.112	-0.112	0.000	0.000	0.000	0.000
190	A	211	GLY	0	-0.008	0.002	29.672	0.020	0.020	0.000	0.000	0.000	0.000
191	A	212	SER	0	-0.039	-0.026	27.253	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	213	TYR	0	-0.048	-0.040	24.197	0.320	0.320	0.000	0.000	0.000	0.000
193	A	214	ARG	1	0.850	0.888	22.594	11.933	11.933	0.000	0.000	0.000	0.000
194	A	215	GLU	-1	-0.706	-0.834	16.622	-17.497	-17.497	0.000	0.000	0.000	0.000
195	A	216	ASP	-1	-0.888	-0.951	16.877	-16.050	-16.050	0.000	0.000	0.000	0.000
196	A	217	MET	0	-0.072	-0.039	11.300	-0.509	-0.509	0.000	0.000	0.000	0.000
197	A	218	GLU	-1	-0.857	-0.897	13.351	-17.570	-17.570	0.000	0.000	0.000	0.000
198	A	219	TYR	0	-0.070	-0.062	14.447	1.330	1.330	0.000	0.000	0.000	0.000
199	A	220	THR	0	-0.022	-0.025	14.504	-0.916	-0.916	0.000	0.000	0.000	0.000
200	A	221	ASP	-1	-0.842	-0.892	16.799	-17.055	-17.055	0.000	0.000	0.000	0.000
201	A	222	GLY	0	0.009	0.005	14.804	0.292	0.292	0.000	0.000	0.000	0.000
202	A	223	THR	0	-0.108	-0.077	14.517	-0.891	-0.891	0.000	0.000	0.000	0.000
203	A	224	VAL	0	-0.061	-0.012	10.015	-1.081	-1.081	0.000	0.000	0.000	0.000
204	A	225	VAL	0	0.017	-0.007	12.049	1.712	1.712	0.000	0.000	0.000	0.000
205	A	226	SER	0	-0.041	-0.022	10.813	-2.204	-2.204	0.000	0.000	0.000	0.000
206	A	227	ALA	0	0.043	0.003	12.106	2.317	2.317	0.000	0.000	0.000	0.000
207	A	228	ALA	0	-0.032	-0.018	13.084	-1.559	-1.559	0.000	0.000	0.000	0.000
208	A	229	TYR	0	-0.018	-0.032	15.641	1.017	1.017	0.000	0.000	0.000	0.000
209	A	230	ALA	0	0.012	0.002	18.416	-0.450	-0.450	0.000	0.000	0.000	0.000
210	A	231	LEU	0	0.017	0.022	21.239	0.555	0.555	0.000	0.000	0.000	0.000
211	A	232	GLY	0	0.059	0.017	24.506	-0.283	-0.283	0.000	0.000	0.000	0.000
212	A	233	ILE	0	-0.007	0.006	26.948	0.254	0.254	0.000	0.000	0.000	0.000
213	A	234	ALA	0	0.040	0.020	30.350	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	235	ASN	0	0.009	0.000	31.186	0.306	0.306	0.000	0.000	0.000	0.000
215	A	236	GLY	0	0.006	0.000	33.885	0.104	0.104	0.000	0.000	0.000	0.000
216	A	237	GLN	0	-0.019	0.013	32.186	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	238	THR	0	0.023	-0.001	36.231	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.007	0.019	34.313	-0.193	-0.193	0.000	0.000	0.000	0.000
219	A	240	GLU	-1	-0.788	-0.867	38.020	-7.476	-7.476	0.000	0.000	0.000	0.000
220	A	241	ALA	0	0.034	0.028	40.566	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	242	THR	0	-0.021	-0.018	41.952	0.227	0.227	0.000	0.000	0.000	0.000
222	A	243	PHE	0	0.033	-0.004	43.630	-0.113	-0.113	0.000	0.000	0.000	0.000
223	A	244	ASN	0	-0.048	-0.041	45.985	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	245	GLN	0	-0.046	-0.016	48.539	0.157	0.157	0.000	0.000	0.000	0.000
225	A	246	ALA	0	0.023	0.012	50.339	-0.112	-0.112	0.000	0.000	0.000	0.000
226	A	247	VAL	0	0.000	0.007	47.711	0.018	0.018	0.000	0.000	0.000	0.000
227	A	248	THR	0	-0.018	-0.021	50.981	0.050	0.050	0.000	0.000	0.000	0.000
228	A	249	THR	0	0.002	0.006	50.245	0.117	0.117	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.007	-0.006	48.320	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	251	THR	0	-0.027	-0.017	44.545	0.057	0.057	0.000	0.000	0.000	0.000
231	A	252	GLN	0	0.021	0.012	38.874	0.058	0.058	0.000	0.000	0.000	0.000
232	A	253	TRP	0	-0.005	0.004	37.607	0.073	0.073	0.000	0.000	0.000	0.000
233	A	254	SER	0	-0.023	-0.030	34.389	-0.164	-0.164	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.032	0.004	34.965	0.215	0.215	0.000	0.000	0.000	0.000
235	A	256	PRO	0	-0.054	-0.025	30.282	-0.209	-0.209	0.000	0.000	0.000	0.000
236	A	257	LEU	0	0.001	0.015	27.047	0.140	0.140	0.000	0.000	0.000	0.000
237	A	258	ASN	0	-0.020	-0.001	25.946	-0.596	-0.596	0.000	0.000	0.000	0.000
238	A	259	VAL	0	-0.023	-0.028	20.815	0.119	0.119	0.000	0.000	0.000	0.000
239	A	260	ALA	0	0.028	0.018	20.052	-0.259	-0.259	0.000	0.000	0.000	0.000
240	A	261	ILE	0	-0.041	-0.016	15.006	0.266	0.266	0.000	0.000	0.000	0.000
241	A	262	THR	0	0.008	0.021	15.761	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	263	TYR	0	0.015	-0.009	11.485	-0.814	-0.814	0.000	0.000	0.000	0.000
243	A	264	TYR	0	0.011	0.014	15.238	1.198	1.198	0.000	0.000	0.000	0.000
244	A	265	ASP	-1	-0.881	-0.936	15.335	-16.171	-16.171	0.000	0.000	0.000	0.000
245	A	266	ASN	0	0.036	0.050	11.682	-0.876	-0.876	0.000	0.000	0.000	0.000
246	A	267	LYS	1	0.867	0.921	14.294	15.017	15.017	0.000	0.000	0.000	0.000
247	A	268	GLN	0	-0.007	-0.013	11.468	1.891	1.891	0.000	0.000	0.000	0.000
248	A	269	MET	0	-0.001	0.007	12.428	-0.282	-0.282	0.000	0.000	0.000	0.000
249	A	270	THR	0	-0.018	-0.013	7.028	-0.522	-0.522	0.000	0.000	0.000	0.000
250	A	271	GLY	0	0.035	0.020	8.876	-0.353	-0.353	0.000	0.000	0.000	0.000
251	A	272	ASP	-1	-0.833	-0.925	9.402	-17.924	-17.924	0.000	0.000	0.000	0.000
252	A	273	PHE	0	-0.045	-0.026	13.153	-0.209	-0.209	0.000	0.000	0.000	0.000
253	A	274	ASN	0	-0.018	-0.020	15.181	1.216	1.216	0.000	0.000	0.000	0.000
254	A	275	GLY	0	0.012	0.010	18.868	-0.377	-0.377	0.000	0.000	0.000	0.000
255	A	276	SER	0	-0.033	-0.031	21.379	0.445	0.445	0.000	0.000	0.000	0.000
256	A	277	VAL	0	-0.016	-0.001	24.705	-0.308	-0.308	0.000	0.000	0.000	0.000
257	A	278	ASP	-1	-0.803	-0.871	27.005	-9.111	-9.111	0.000	0.000	0.000	0.000
258	A	279	ILE	0	-0.024	-0.018	29.990	-0.120	-0.120	0.000	0.000	0.000	0.000
259	A	280	GLY	0	0.030	-0.011	32.957	0.195	0.195	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.013	0.008	36.318	-0.128	-0.128	0.000	0.000	0.000	0.000
261	A	282	SER	0	-0.027	0.001	38.822	0.147	0.147	0.000	0.000	0.000	0.000
262	A	283	ILE	0	-0.012	-0.004	42.393	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	284	THR	0	-0.007	-0.001	45.851	0.045	0.045	0.000	0.000	0.000	0.000
264	A	285	ALA	0	0.015	0.004	48.892	0.064	0.064	0.000	0.000	0.000	0.000

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