FMO DATABASE

FMODB ID: G63J1

Calculation Name: 3G1W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G1W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K7B8

Base Structure: X-ray

Registration Date: 2023-09-20

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3942236.972486
FMO2-HF: Nuclear repulsion	3830553.915986
FMO2-HF: Total energy	-111683.0565
FMO2-MP2: Total energy	-112010.691444

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:43:GLU)

Summations of interaction energy for fragment #1(A:43: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.
122.433	117.025	52.518	-22.893	-24.219	0.229

Interaction energy analysis for fragmet #1(A:43:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.751 / q_NPA : -0.839

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	45	TYR	0	-0.011	-0.029	1.609	-25.643	-32.684	22.829	-9.131	-6.658	0.066
4	A	46	MET	0	-0.022	-0.007	5.953	-2.943	-2.943	0.000	0.000	0.000	0.000
5	A	47	MET	0	-0.015	0.018	9.731	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	48	ILE	0	-0.052	-0.043	12.835	-0.771	-0.771	0.000	0.000	0.000	0.000
7	A	49	THR	0	0.039	-0.008	15.947	-0.279	-0.279	0.000	0.000	0.000	0.000
8	A	50	PHE	0	0.052	0.027	19.429	-0.111	-0.111	0.000	0.000	0.000	0.000
9	A	51	GLN	0	0.025	0.014	23.100	0.098	0.098	0.000	0.000	0.000	0.000
10	A	52	SER	0	-0.020	-0.012	20.820	-0.205	-0.205	0.000	0.000	0.000	0.000
11	A	53	GLY	0	-0.032	-0.014	22.046	0.349	0.349	0.000	0.000	0.000	0.000
12	A	54	MET	0	-0.033	-0.002	24.467	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	55	ASP	-1	-0.869	-0.950	24.101	11.299	11.299	0.000	0.000	0.000	0.000
14	A	56	TYR	0	-0.018	-0.019	22.932	0.447	0.447	0.000	0.000	0.000	0.000
15	A	57	TRP	0	0.002	-0.021	19.605	0.970	0.970	0.000	0.000	0.000	0.000
16	A	58	LYS	1	0.924	0.965	19.255	-12.866	-12.866	0.000	0.000	0.000	0.000
17	A	59	ARG	1	0.874	0.929	19.384	-11.278	-11.278	0.000	0.000	0.000	0.000
18	A	60	CYS	0	-0.004	0.018	17.608	0.482	0.482	0.000	0.000	0.000	0.000
19	A	61	LEU	0	0.007	-0.012	13.525	1.049	1.049	0.000	0.000	0.000	0.000
20	A	62	LYS	1	0.885	0.941	14.456	-15.911	-15.911	0.000	0.000	0.000	0.000
21	A	63	GLY	0	0.044	0.032	15.382	0.667	0.667	0.000	0.000	0.000	0.000
22	A	64	PHE	0	-0.038	-0.022	9.269	1.589	1.589	0.000	0.000	0.000	0.000
23	A	65	GLU	-1	-0.936	-0.986	10.521	20.630	20.630	0.000	0.000	0.000	0.000
24	A	66	ASP	-1	-0.810	-0.881	11.830	18.637	18.637	0.000	0.000	0.000	0.000
25	A	67	ALA	0	0.000	-0.006	10.080	0.673	0.673	0.000	0.000	0.000	0.000
26	A	68	ALA	0	0.002	0.004	7.346	2.551	2.551	0.000	0.000	0.000	0.000
27	A	69	GLN	0	-0.042	-0.016	8.195	1.449	1.449	0.000	0.000	0.000	0.000
28	A	70	ALA	0	-0.030	-0.013	10.656	0.485	0.485	0.000	0.000	0.000	0.000
29	A	71	LEU	0	-0.058	-0.029	5.716	-0.281	-0.281	0.000	0.000	0.000	0.000
30	A	72	ASN	0	-0.104	-0.041	6.042	3.141	3.141	0.000	0.000	0.000	0.000
31	A	73	VAL	0	-0.026	0.003	2.482	1.806	3.203	2.209	-1.047	-2.559	0.013
32	A	74	THR	0	-0.020	-0.010	4.015	-7.877	-7.285	-0.001	-0.167	-0.425	0.000
33	A	75	VAL	0	0.024	0.022	5.451	2.664	2.664	0.000	0.000	0.000	0.000
34	A	76	GLU	-1	-0.843	-0.914	8.025	19.995	19.995	0.000	0.000	0.000	0.000
35	A	77	TYR	0	0.037	0.033	10.409	0.346	0.346	0.000	0.000	0.000	0.000
36	A	78	ARG	1	0.819	0.894	11.814	-18.470	-18.470	0.000	0.000	0.000	0.000
37	A	79	GLY	0	0.076	0.035	16.188	0.306	0.306	0.000	0.000	0.000	0.000
38	A	80	ALA	0	-0.008	0.016	19.499	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	81	ALA	0	-0.031	-0.021	22.839	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	82	GLN	0	-0.051	-0.032	24.985	-0.467	-0.467	0.000	0.000	0.000	0.000
41	A	83	TYR	0	-0.014	-0.014	26.610	0.485	0.485	0.000	0.000	0.000	0.000
42	A	84	ASP	-1	-0.848	-0.943	27.391	9.817	9.817	0.000	0.000	0.000	0.000
43	A	85	ILE	0	0.064	0.036	26.414	0.434	0.434	0.000	0.000	0.000	0.000
44	A	86	GLN	0	0.005	0.008	25.537	0.686	0.686	0.000	0.000	0.000	0.000
45	A	87	GLU	-1	-0.811	-0.897	23.806	11.745	11.745	0.000	0.000	0.000	0.000
46	A	88	GLN	0	0.001	-0.021	20.789	0.260	0.260	0.000	0.000	0.000	0.000
47	A	89	ILE	0	0.017	0.016	20.696	0.749	0.749	0.000	0.000	0.000	0.000
48	A	90	THR	0	-0.056	-0.036	20.724	0.429	0.429	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.009	-0.006	17.128	0.556	0.556	0.000	0.000	0.000	0.000
50	A	92	LEU	0	0.022	0.019	15.286	0.948	0.948	0.000	0.000	0.000	0.000
51	A	93	GLU	-1	-0.785	-0.883	15.855	14.818	14.818	0.000	0.000	0.000	0.000
52	A	94	GLN	0	-0.097	-0.051	16.032	0.723	0.723	0.000	0.000	0.000	0.000
53	A	95	ALA	0	-0.031	-0.016	12.218	0.688	0.688	0.000	0.000	0.000	0.000
54	A	96	ILE	0	0.043	0.009	11.357	1.683	1.683	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.036	-0.003	12.547	0.794	0.794	0.000	0.000	0.000	0.000
56	A	98	LYS	1	0.775	0.881	8.372	-21.425	-21.425	0.000	0.000	0.000	0.000
57	A	99	ASN	0	-0.064	-0.026	7.941	0.058	0.058	0.000	0.000	0.000	0.000
58	A	100	PRO	0	-0.045	-0.010	5.673	2.431	2.431	0.000	0.000	0.000	0.000
59	A	101	ALA	0	0.016	0.004	2.280	-0.267	-0.105	1.734	-0.712	-1.184	-0.001
60	A	102	GLY	0	0.048	0.019	4.281	0.461	0.637	-0.001	-0.040	-0.135	0.000
61	A	103	ILE	0	-0.060	-0.031	7.456	-0.444	-0.444	0.000	0.000	0.000	0.000
62	A	104	ALA	0	0.032	0.023	10.728	-0.213	-0.213	0.000	0.000	0.000	0.000
63	A	105	ILE	0	-0.007	-0.012	12.949	-0.292	-0.292	0.000	0.000	0.000	0.000
64	A	106	SER	0	-0.021	0.003	16.370	-0.234	-0.234	0.000	0.000	0.000	0.000
65	A	107	ALA	0	-0.008	-0.011	19.856	-0.138	-0.138	0.000	0.000	0.000	0.000
66	A	108	ILE	0	-0.033	-0.025	22.166	-0.384	-0.384	0.000	0.000	0.000	0.000
67	A	109	ASP	-1	-0.838	-0.914	25.212	9.880	9.880	0.000	0.000	0.000	0.000
68	A	110	PRO	0	-0.045	-0.013	25.828	0.426	0.426	0.000	0.000	0.000	0.000
69	A	111	VAL	0	-0.017	-0.026	26.964	0.206	0.206	0.000	0.000	0.000	0.000
70	A	112	GLU	-1	-0.954	-0.982	27.603	10.096	10.096	0.000	0.000	0.000	0.000
71	A	113	LEU	0	-0.021	-0.021	20.762	0.206	0.206	0.000	0.000	0.000	0.000
72	A	114	THR	0	0.011	0.004	22.555	0.812	0.812	0.000	0.000	0.000	0.000
73	A	115	ASP	-1	-0.893	-0.937	22.616	11.886	11.886	0.000	0.000	0.000	0.000
74	A	116	THR	0	-0.042	-0.029	19.219	0.219	0.219	0.000	0.000	0.000	0.000
75	A	117	ILE	0	-0.018	-0.016	17.992	0.907	0.907	0.000	0.000	0.000	0.000
76	A	118	ASN	0	0.055	0.014	17.832	1.326	1.326	0.000	0.000	0.000	0.000
77	A	119	LYS	1	0.841	0.924	18.947	-13.356	-13.356	0.000	0.000	0.000	0.000
78	A	120	ALA	0	0.016	0.005	13.916	0.536	0.536	0.000	0.000	0.000	0.000
79	A	121	VAL	0	-0.018	-0.006	14.485	1.150	1.150	0.000	0.000	0.000	0.000
80	A	122	ASP	-1	-0.938	-0.968	15.819	15.331	15.331	0.000	0.000	0.000	0.000
81	A	123	ALA	0	-0.133	-0.062	14.555	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	124	GLY	0	-0.016	-0.006	13.134	0.911	0.911	0.000	0.000	0.000	0.000
83	A	125	ILE	0	-0.071	-0.024	8.960	2.550	2.550	0.000	0.000	0.000	0.000
84	A	126	PRO	0	-0.001	-0.001	7.412	-1.992	-1.992	0.000	0.000	0.000	0.000
85	A	127	ILE	0	-0.001	-0.012	10.299	0.461	0.461	0.000	0.000	0.000	0.000
86	A	128	VAL	0	-0.043	-0.008	12.554	-0.794	-0.794	0.000	0.000	0.000	0.000
87	A	129	LEU	0	0.035	0.027	14.861	0.039	0.039	0.000	0.000	0.000	0.000
88	A	130	PHE	0	-0.016	-0.030	15.857	0.272	0.272	0.000	0.000	0.000	0.000
89	A	131	ASP	-1	-0.744	-0.833	18.586	12.425	12.425	0.000	0.000	0.000	0.000
90	A	132	SER	0	-0.056	-0.024	21.794	-0.871	-0.871	0.000	0.000	0.000	0.000
91	A	133	GLY	0	0.002	-0.015	21.995	0.627	0.627	0.000	0.000	0.000	0.000
92	A	134	ALA	0	0.077	0.021	22.651	-0.358	-0.358	0.000	0.000	0.000	0.000
93	A	135	PRO	0	-0.069	-0.028	23.890	0.456	0.456	0.000	0.000	0.000	0.000
94	A	136	ASP	-1	-0.902	-0.935	26.008	10.744	10.744	0.000	0.000	0.000	0.000
95	A	137	SER	0	-0.112	-0.050	21.800	0.305	0.305	0.000	0.000	0.000	0.000
96	A	138	HIS	0	0.025	-0.001	20.427	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	139	ALA	0	-0.014	-0.004	17.261	0.869	0.869	0.000	0.000	0.000	0.000
98	A	140	HIS	0	0.010	-0.005	13.570	0.485	0.485	0.000	0.000	0.000	0.000
99	A	141	SER	0	-0.017	-0.028	16.125	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	142	PHE	0	-0.030	0.000	17.726	0.178	0.178	0.000	0.000	0.000	0.000
101	A	143	LEU	0	-0.013	-0.006	15.620	-0.267	-0.267	0.000	0.000	0.000	0.000
102	A	144	GLY	0	0.064	0.007	19.432	0.138	0.138	0.000	0.000	0.000	0.000
103	A	145	THR	0	0.007	-0.013	22.489	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	146	ASN	0	0.037	0.056	26.194	-0.231	-0.231	0.000	0.000	0.000	0.000
105	A	147	ASN	0	0.029	-0.004	27.751	-0.410	-0.410	0.000	0.000	0.000	0.000
106	A	148	TYR	0	-0.006	-0.008	31.069	-0.152	-0.152	0.000	0.000	0.000	0.000
107	A	149	ASN	0	0.030	-0.013	31.317	-0.464	-0.464	0.000	0.000	0.000	0.000
108	A	150	ALA	0	0.014	0.010	31.160	-0.163	-0.163	0.000	0.000	0.000	0.000
109	A	151	GLY	0	0.020	0.019	33.218	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	152	MET	0	0.025	0.026	35.247	-0.230	-0.230	0.000	0.000	0.000	0.000
111	A	153	ASN	0	-0.065	-0.053	33.789	0.007	0.007	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.017	0.015	36.896	-0.147	-0.147	0.000	0.000	0.000	0.000
113	A	155	ALA	0	-0.002	0.010	38.636	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	156	TYR	0	-0.093	-0.078	39.331	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	157	LYS	1	0.787	0.883	39.578	-7.782	-7.782	0.000	0.000	0.000	0.000
116	A	158	MET	0	0.024	0.003	41.658	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	159	ALA	0	0.004	0.003	44.226	-0.170	-0.170	0.000	0.000	0.000	0.000
118	A	160	GLU	-1	-0.851	-0.894	42.886	7.268	7.268	0.000	0.000	0.000	0.000
119	A	161	LEU	0	-0.064	-0.031	43.041	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	162	LEU	0	-0.037	-0.023	47.153	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	163	ASP	-1	-0.935	-0.956	49.903	6.025	6.025	0.000	0.000	0.000	0.000
122	A	164	GLY	0	-0.086	-0.050	49.866	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-1.016	-1.020	50.955	5.590	5.590	0.000	0.000	0.000	0.000
124	A	166	GLY	0	0.042	0.020	52.517	0.031	0.031	0.000	0.000	0.000	0.000
125	A	167	GLU	-1	-0.856	-0.914	52.107	5.782	5.782	0.000	0.000	0.000	0.000
126	A	168	VAL	0	0.007	-0.008	46.634	0.065	0.065	0.000	0.000	0.000	0.000
127	A	169	ALA	0	0.008	0.013	46.986	-0.066	-0.066	0.000	0.000	0.000	0.000
128	A	170	VAL	0	-0.036	-0.023	40.801	0.144	0.144	0.000	0.000	0.000	0.000
129	A	171	ILE	0	-0.009	0.007	40.779	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	172	THR	0	0.057	-0.007	37.303	0.251	0.251	0.000	0.000	0.000	0.000
131	A	173	LEU	0	-0.045	-0.036	33.932	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	174	PRO	0	0.005	-0.005	36.896	0.179	0.179	0.000	0.000	0.000	0.000
133	A	175	ASN	0	-0.021	-0.007	37.252	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	176	GLN	0	0.015	0.029	30.400	0.017	0.017	0.000	0.000	0.000	0.000
135	A	177	LEU	0	0.075	0.037	30.299	-0.093	-0.093	0.000	0.000	0.000	0.000
136	A	178	ASN	0	0.042	0.010	27.928	-0.400	-0.400	0.000	0.000	0.000	0.000
137	A	179	HIS	0	0.083	0.035	31.192	-0.245	-0.245	0.000	0.000	0.000	0.000
138	A	180	GLN	0	0.012	0.011	34.291	-0.139	-0.139	0.000	0.000	0.000	0.000
139	A	181	GLU	-1	-0.894	-0.943	32.362	9.011	9.011	0.000	0.000	0.000	0.000
140	A	182	ARG	1	0.798	0.909	29.022	-10.241	-10.241	0.000	0.000	0.000	0.000
141	A	183	THR	0	0.021	0.001	35.434	-0.221	-0.221	0.000	0.000	0.000	0.000
142	A	184	THR	0	-0.044	-0.024	38.220	-0.283	-0.283	0.000	0.000	0.000	0.000
143	A	185	GLY	0	0.055	0.033	37.491	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	186	PHE	0	-0.034	-0.005	38.481	-0.151	-0.151	0.000	0.000	0.000	0.000
145	A	187	LYS	1	0.870	0.893	40.661	-7.146	-7.146	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-0.863	-0.910	41.173	7.609	7.609	0.000	0.000	0.000	0.000
147	A	189	THR	0	-0.020	-0.028	40.322	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	190	LEU	0	-0.032	-0.004	42.929	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	191	GLU	-1	-0.879	-0.924	46.086	6.708	6.708	0.000	0.000	0.000	0.000
150	A	192	ALA	0	-0.100	-0.029	45.095	-0.145	-0.145	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.894	-0.932	44.018	7.072	7.072	0.000	0.000	0.000	0.000
152	A	194	PHE	0	-0.060	-0.043	44.636	-0.066	-0.066	0.000	0.000	0.000	0.000
153	A	195	PRO	0	0.014	0.001	49.576	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	196	ALA	0	-0.039	-0.009	52.550	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	197	ILE	0	-0.019	0.027	48.075	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	198	GLU	-1	-0.958	-0.976	50.853	5.907	5.907	0.000	0.000	0.000	0.000
157	A	199	VAL	0	-0.051	-0.037	45.890	0.040	0.040	0.000	0.000	0.000	0.000
158	A	200	ILE	0	0.003	0.009	48.994	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	201	ALA	0	-0.001	-0.002	48.965	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.025	-0.011	42.770	0.146	0.146	0.000	0.000	0.000	0.000
161	A	203	GLU	-1	-0.915	-0.952	44.419	6.483	6.483	0.000	0.000	0.000	0.000
162	A	204	ASP	-1	-0.824	-0.912	40.991	7.752	7.752	0.000	0.000	0.000	0.000
163	A	205	GLY	0	0.064	0.019	40.818	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	206	ARG	1	0.750	0.851	39.265	-7.214	-7.214	0.000	0.000	0.000	0.000
165	A	207	GLY	0	0.021	0.027	35.848	0.090	0.090	0.000	0.000	0.000	0.000
166	A	208	ASP	-1	-0.859	-0.936	36.150	7.650	7.650	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.012	-0.006	38.925	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	210	LEU	0	-0.064	-0.039	40.667	-0.228	-0.228	0.000	0.000	0.000	0.000
169	A	211	HIS	0	-0.078	-0.029	42.386	-0.253	-0.253	0.000	0.000	0.000	0.000
170	A	212	SER	0	0.038	0.016	41.087	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	213	ARG	1	0.850	0.950	43.504	-6.820	-6.820	0.000	0.000	0.000	0.000
172	A	214	ARG	1	0.913	0.955	46.102	-6.572	-6.572	0.000	0.000	0.000	0.000
173	A	215	VAL	0	-0.008	0.009	45.474	-0.123	-0.123	0.000	0.000	0.000	0.000
174	A	216	ALA	0	0.048	0.008	46.008	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	217	HIS	0	-0.091	-0.031	47.939	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	218	GLN	0	-0.100	-0.061	51.062	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	219	LEU	0	0.006	-0.015	47.776	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	220	LEU	0	-0.001	0.005	50.238	-0.051	-0.051	0.000	0.000	0.000	0.000
179	A	221	GLU	-1	-0.969	-0.972	53.498	5.493	5.493	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.923	-0.954	54.668	5.593	5.593	0.000	0.000	0.000	0.000
181	A	223	TYR	0	-0.055	-0.024	52.163	-0.107	-0.107	0.000	0.000	0.000	0.000
182	A	224	PRO	0	-0.020	-0.013	55.522	0.044	0.044	0.000	0.000	0.000	0.000
183	A	225	ASN	0	-0.101	-0.065	56.971	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	226	LEU	0	-0.003	0.021	49.396	0.075	0.075	0.000	0.000	0.000	0.000
185	A	227	ALA	0	0.012	0.003	51.531	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.019	0.008	47.547	0.071	0.071	0.000	0.000	0.000	0.000
187	A	229	ILE	0	-0.032	-0.022	43.583	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	230	PHE	0	0.006	0.012	36.393	0.188	0.188	0.000	0.000	0.000	0.000
189	A	231	ALA	0	0.012	0.008	38.734	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	232	THR	0	-0.048	-0.022	35.280	0.116	0.116	0.000	0.000	0.000	0.000
191	A	233	GLU	-1	-0.792	-0.900	33.167	9.225	9.225	0.000	0.000	0.000	0.000
192	A	234	ALA	0	0.045	0.041	32.320	-0.248	-0.248	0.000	0.000	0.000	0.000
193	A	235	ASN	0	-0.056	-0.048	33.007	-0.317	-0.317	0.000	0.000	0.000	0.000
194	A	236	GLY	0	0.050	0.014	36.509	-0.274	-0.274	0.000	0.000	0.000	0.000
195	A	237	GLY	0	0.055	0.017	37.867	-0.239	-0.239	0.000	0.000	0.000	0.000
196	A	238	VAL	0	0.025	0.024	36.971	-0.217	-0.217	0.000	0.000	0.000	0.000
197	A	239	GLY	0	-0.037	-0.013	39.845	-0.200	-0.200	0.000	0.000	0.000	0.000
198	A	240	VAL	0	0.024	-0.004	42.273	-0.222	-0.222	0.000	0.000	0.000	0.000
199	A	241	GLY	0	0.056	0.030	42.719	-0.160	-0.160	0.000	0.000	0.000	0.000
200	A	242	ASP	-1	-0.870	-0.923	43.999	6.902	6.902	0.000	0.000	0.000	0.000
201	A	243	ALA	0	-0.015	-0.013	45.846	-0.158	-0.158	0.000	0.000	0.000	0.000
202	A	244	VAL	0	0.092	0.065	47.455	-0.152	-0.152	0.000	0.000	0.000	0.000
203	A	245	ARG	1	0.841	0.914	44.971	-6.967	-6.967	0.000	0.000	0.000	0.000
204	A	246	LEU	0	-0.123	-0.072	48.942	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	247	GLU	-1	-0.854	-0.908	51.495	5.728	5.728	0.000	0.000	0.000	0.000
206	A	248	SER	0	-0.146	-0.082	53.137	-0.122	-0.122	0.000	0.000	0.000	0.000
207	A	249	ARG	1	0.853	0.903	52.368	-5.852	-5.852	0.000	0.000	0.000	0.000
208	A	250	ALA	0	0.029	0.030	48.683	0.079	0.079	0.000	0.000	0.000	0.000
209	A	251	GLY	0	-0.005	0.010	49.075	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	252	GLU	-1	-0.945	-0.969	49.755	5.664	5.664	0.000	0.000	0.000	0.000
211	A	253	ILE	0	-0.031	-0.010	47.929	0.012	0.012	0.000	0.000	0.000	0.000
212	A	254	GLN	0	0.027	0.024	46.059	0.259	0.259	0.000	0.000	0.000	0.000
213	A	255	ILE	0	-0.002	0.004	41.746	0.035	0.035	0.000	0.000	0.000	0.000
214	A	256	ILE	0	-0.003	-0.003	38.058	0.137	0.137	0.000	0.000	0.000	0.000
215	A	257	SER	0	0.029	0.011	36.167	-0.073	-0.073	0.000	0.000	0.000	0.000
216	A	258	PHE	0	-0.011	-0.022	30.093	0.163	0.163	0.000	0.000	0.000	0.000
217	A	259	ASP	-1	-0.848	-0.907	28.276	10.744	10.744	0.000	0.000	0.000	0.000
218	A	260	THR	0	0.008	-0.017	28.564	-0.090	-0.090	0.000	0.000	0.000	0.000
219	A	261	ASP	-1	-0.905	-0.932	30.101	10.179	10.179	0.000	0.000	0.000	0.000
220	A	262	LYS	1	0.949	0.958	31.225	-9.476	-9.476	0.000	0.000	0.000	0.000
221	A	263	GLY	0	0.044	0.031	33.341	-0.169	-0.169	0.000	0.000	0.000	0.000
222	A	264	THR	0	0.012	0.005	34.065	-0.314	-0.314	0.000	0.000	0.000	0.000
223	A	265	LEU	0	-0.038	-0.012	31.344	-0.114	-0.114	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.836	-0.902	35.857	8.174	8.174	0.000	0.000	0.000	0.000
225	A	267	LEU	0	0.010	0.001	38.819	-0.197	-0.197	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.023	0.000	37.473	-0.141	-0.141	0.000	0.000	0.000	0.000
227	A	269	ASP	-1	-0.967	-0.978	39.027	7.546	7.546	0.000	0.000	0.000	0.000
228	A	270	GLU	-1	-1.021	-1.014	40.842	6.910	6.910	0.000	0.000	0.000	0.000
229	A	271	GLY	0	-0.025	-0.008	43.554	-0.189	-0.189	0.000	0.000	0.000	0.000
230	A	272	ILE	0	-0.112	-0.052	43.992	-0.161	-0.161	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.058	-0.026	39.015	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	274	SER	0	0.056	0.020	41.974	0.045	0.045	0.000	0.000	0.000	0.000
233	A	275	ALA	0	-0.024	-0.019	38.309	0.069	0.069	0.000	0.000	0.000	0.000
234	A	276	THR	0	-0.036	-0.021	33.482	-0.095	-0.095	0.000	0.000	0.000	0.000
235	A	277	LEU	0	-0.006	0.010	32.417	0.114	0.114	0.000	0.000	0.000	0.000
236	A	278	ALA	0	0.039	0.020	28.652	0.167	0.167	0.000	0.000	0.000	0.000
237	A	279	GLN	0	0.045	0.032	25.498	0.172	0.172	0.000	0.000	0.000	0.000
238	A	280	GLY	0	0.023	0.030	23.656	0.037	0.037	0.000	0.000	0.000	0.000
239	A	281	THR	0	0.044	-0.018	21.015	0.818	0.818	0.000	0.000	0.000	0.000
240	A	282	TRP	0	-0.032	-0.023	17.145	0.784	0.784	0.000	0.000	0.000	0.000
241	A	283	ASN	0	-0.012	-0.015	17.558	1.538	1.538	0.000	0.000	0.000	0.000
242	A	284	MET	0	-0.012	0.025	17.025	1.212	1.212	0.000	0.000	0.000	0.000
243	A	285	GLY	0	0.018	0.036	14.527	1.066	1.066	0.000	0.000	0.000	0.000
244	A	286	TYR	0	0.009	0.003	12.956	2.164	2.164	0.000	0.000	0.000	0.000
245	A	287	TRP	0	-0.002	-0.013	12.397	2.532	2.532	0.000	0.000	0.000	0.000
246	A	288	SER	0	0.025	0.015	12.728	1.030	1.030	0.000	0.000	0.000	0.000
247	A	289	LEU	0	-0.011	0.008	6.468	2.113	2.113	0.000	0.000	0.000	0.000
248	A	290	THR	0	-0.038	-0.026	7.907	5.003	5.003	0.000	0.000	0.000	0.000
249	A	291	TYR	0	0.004	-0.009	8.766	2.721	2.721	0.000	0.000	0.000	0.000
250	A	292	LEU	0	-0.021	-0.001	7.522	1.213	1.213	0.000	0.000	0.000	0.000
251	A	293	PHE	0	0.026	0.012	3.105	1.783	3.414	0.344	-0.694	-1.281	0.005
252	A	294	HIS	0	-0.063	-0.062	5.366	2.859	2.936	-0.001	0.001	-0.077	0.000
253	A	295	LEU	0	0.009	0.029	8.186	-0.631	-0.631	0.000	0.000	0.000	0.000
254	A	296	HIS	0	0.020	0.008	2.128	-22.221	-20.267	6.416	-3.237	-5.134	0.043
255	A	297	HIS	1	0.684	0.843	1.734	-120.913	-125.269	18.989	-7.866	-6.766	0.103
256	A	298	GLY	0	0.006	0.010	6.710	-3.647	-3.647	0.000	0.000	0.000	0.000
257	A	299	LEU	0	-0.079	-0.047	7.880	-1.898	-1.898	0.000	0.000	0.000	0.000
258	A	300	THR	0	-0.066	-0.045	11.178	-1.427	-1.427	0.000	0.000	0.000	0.000
259	A	301	GLU	-1	-0.944	-0.956	14.027	18.275	18.275	0.000	0.000	0.000	0.000
260	A	302	PRO	0	-0.031	-0.014	15.743	-0.801	-0.801	0.000	0.000	0.000	0.000
261	A	303	GLN	0	-0.003	0.007	18.262	-0.961	-0.961	0.000	0.000	0.000	0.000
262	A	304	ILE	0	-0.019	-0.005	21.228	0.299	0.299	0.000	0.000	0.000	0.000
263	A	305	LEU	0	0.016	0.007	22.655	-0.854	-0.854	0.000	0.000	0.000	0.000
264	A	306	GLN	0	-0.003	-0.018	25.525	-0.079	-0.079	0.000	0.000	0.000	0.000
265	A	307	THR	0	-0.038	-0.025	24.767	-0.365	-0.365	0.000	0.000	0.000	0.000
266	A	308	ARG	1	0.849	0.910	25.319	-11.346	-11.346	0.000	0.000	0.000	0.000
267	A	309	GLU	-1	-0.859	-0.900	20.489	15.476	15.476	0.000	0.000	0.000	0.000
268	A	310	GLU	-1	-0.926	-0.963	16.522	18.888	18.888	0.000	0.000	0.000	0.000
269	A	311	ALA	0	-0.021	-0.014	18.807	0.195	0.195	0.000	0.000	0.000	0.000
270	A	312	PRO	0	0.014	0.000	13.929	-0.489	-0.489	0.000	0.000	0.000	0.000
271	A	313	LEU	0	0.002	0.009	12.132	0.840	0.840	0.000	0.000	0.000	0.000
272	A	314	PRO	0	-0.024	-0.009	16.307	-1.138	-1.138	0.000	0.000	0.000	0.000
273	A	315	LEU	0	0.063	0.041	18.669	0.503	0.503	0.000	0.000	0.000	0.000
274	A	316	TYR	0	-0.038	-0.039	20.970	-0.104	-0.104	0.000	0.000	0.000	0.000
275	A	317	VAL	0	-0.043	-0.016	17.737	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	318	ASP	-1	-0.836	-0.924	21.012	11.756	11.756	0.000	0.000	0.000	0.000
277	A	319	THR	0	-0.077	-0.047	20.163	0.208	0.208	0.000	0.000	0.000	0.000
278	A	320	GLY	0	0.008	0.006	22.895	0.032	0.032	0.000	0.000	0.000	0.000
279	A	321	ILE	0	-0.039	-0.025	26.522	0.151	0.151	0.000	0.000	0.000	0.000
280	A	322	THR	0	-0.064	-0.034	28.746	-0.075	-0.075	0.000	0.000	0.000	0.000
281	A	323	ILE	0	0.022	0.015	31.141	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	324	VAL	0	-0.037	-0.004	31.943	0.055	0.055	0.000	0.000	0.000	0.000
283	A	325	THR	0	0.074	0.023	35.148	-0.061	-0.061	0.000	0.000	0.000	0.000
284	A	326	ASP	-1	-0.837	-0.934	37.890	7.585	7.585	0.000	0.000	0.000	0.000
285	A	327	GLU	-1	-1.011	-0.987	39.230	7.717	7.717	0.000	0.000	0.000	0.000
286	A	328	ASN	0	-0.061	-0.050	33.625	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	329	VAL	0	0.058	0.035	34.430	0.356	0.356	0.000	0.000	0.000	0.000
288	A	330	ASP	-1	-0.879	-0.940	33.942	8.655	8.655	0.000	0.000	0.000	0.000
289	A	331	TYR	0	-0.116	-0.067	30.501	0.268	0.268	0.000	0.000	0.000	0.000
290	A	332	TYR	0	-0.037	-0.012	28.672	0.484	0.484	0.000	0.000	0.000	0.000
291	A	333	TYR	0	-0.081	-0.047	28.391	0.536	0.536	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:43:GLU)