FMO DATABASE

FMODB ID: N9GNQ

Calculation Name: 1XQV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQV

Chain ID: A

ChEMBL ID:

UniProt ID: P96084

Base Structure: X-ray

Registration Date: 2023-09-19

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4476928.810855
FMO2-HF: Nuclear repulsion	4360077.448336
FMO2-HF: Total energy	-116851.362519
FMO2-MP2: Total energy	-117190.713628

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:4:GLU)

Summations of interaction energy for fragment #1(A:4: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.
-109.636	-122.528	46.24	-18.573	-14.776	0.173

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.810 / q_NPA : -0.876

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	6	ILE	0	0.026	0.024	2.682	-2.466	-0.025	0.573	-1.361	-1.653	-0.009
4	A	7	GLU	-1	-0.794	-0.871	3.660	56.365	56.851	0.002	-0.047	-0.441	0.000
5	A	8	ASN	0	-0.048	-0.031	6.386	-3.831	-3.831	0.000	0.000	0.000	0.000
6	A	9	TYR	0	-0.006	-0.010	10.125	0.417	0.417	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.016	-0.006	13.385	-1.295	-1.295	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.929	0.980	16.206	-12.385	-12.385	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.010	-0.001	18.197	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	13	ASN	0	-0.007	-0.007	21.186	-0.157	-0.157	0.000	0.000	0.000	0.000
11	A	14	GLY	0	-0.042	-0.015	24.006	-0.536	-0.536	0.000	0.000	0.000	0.000
12	A	15	ILE	0	-0.036	-0.015	20.954	-0.390	-0.390	0.000	0.000	0.000	0.000
13	A	16	TYR	0	-0.062	-0.043	17.405	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.001	0.011	14.865	0.212	0.212	0.000	0.000	0.000	0.000
15	A	18	TYR	0	-0.022	-0.051	5.842	-1.019	-1.019	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.006	-0.010	10.182	-1.462	-1.462	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.843	0.907	1.703	-103.300	-107.967	14.800	-5.722	-4.411	0.074
18	A	21	LEU	0	-0.002	-0.003	7.009	-2.327	-2.327	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.881	0.912	7.551	-25.326	-25.326	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.023	0.027	8.861	2.419	2.419	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.037	-0.027	10.681	-0.845	-0.845	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.810	-0.887	12.667	14.266	14.266	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.784	-0.848	14.041	21.328	21.328	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.836	0.902	16.409	-16.438	-16.438	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.014	-0.004	17.916	-0.984	-0.984	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.814	0.906	15.864	-16.171	-16.171	0.000	0.000	0.000	0.000
27	A	31	LEU	0	0.008	0.009	14.868	-1.354	-1.354	0.000	0.000	0.000	0.000
28	A	32	MET	0	-0.011	0.008	14.040	1.663	1.663	0.000	0.000	0.000	0.000
29	A	33	THR	0	-0.028	-0.029	12.354	-0.511	-0.511	0.000	0.000	0.000	0.000
30	A	34	MET	0	-0.003	0.017	14.959	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	35	HIS	0	0.017	0.010	14.517	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.008	-0.013	16.596	-0.973	-0.973	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.014	0.032	19.582	0.413	0.413	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.030	0.022	21.520	-0.200	-0.200	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.061	0.023	17.516	0.317	0.317	0.000	0.000	0.000	0.000
36	A	40	MET	0	-0.013	-0.004	17.438	0.307	0.307	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.040	-0.058	12.151	-0.463	-0.463	0.000	0.000	0.000	0.000
38	A	42	HIS	0	0.010	-0.021	7.266	3.946	3.946	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.745	-0.801	8.927	31.881	31.881	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.072	0.016	9.924	2.257	2.257	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.014	0.017	11.583	-1.117	-1.117	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.021	-0.008	5.273	1.870	1.870	0.000	0.000	0.000	0.000
43	A	47	SER	0	-0.021	-0.014	8.678	3.127	3.127	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.038	0.019	11.372	-0.806	-0.806	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.848	0.890	1.761	-132.086	-143.238	30.865	-11.443	-8.271	0.108
46	A	50	ASP	-1	-0.775	-0.847	9.324	29.498	29.498	0.000	0.000	0.000	0.000
47	A	51	MET	0	0.009	0.005	11.574	-1.969	-1.969	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.049	-0.029	8.488	-1.176	-1.176	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.813	0.887	10.842	-28.144	-28.144	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.862	-0.920	13.313	16.808	16.808	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.027	-0.010	14.832	-1.336	-1.336	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.048	-0.024	14.576	-0.975	-0.975	0.000	0.000	0.000	0.000
53	A	57	THR	0	-0.023	-0.041	11.802	2.257	2.257	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.004	0.003	9.988	-1.943	-1.943	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.050	-0.020	9.500	3.513	3.513	0.000	0.000	0.000	0.000
56	A	60	PHE	0	0.023	0.017	7.217	-0.923	-0.923	0.000	0.000	0.000	0.000
57	A	61	TYR	0	0.010	-0.013	9.893	1.165	1.165	0.000	0.000	0.000	0.000
58	A	62	ASP	-1	-0.726	-0.818	11.787	26.249	26.249	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.025	0.015	13.682	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.015	-0.006	17.399	0.112	0.112	0.000	0.000	0.000	0.000
61	A	65	GLY	0	-0.006	-0.019	20.292	-0.227	-0.227	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.086	-0.022	17.097	-0.419	-0.419	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.020	-0.010	13.817	0.666	0.666	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.706	0.812	7.802	-33.340	-33.340	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.008	-0.008	13.951	-0.168	-0.168	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.810	-0.879	16.262	13.373	13.373	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.784	-0.893	19.871	13.745	13.745	0.000	0.000	0.000	0.000
68	A	72	PRO	0	-0.043	-0.006	22.683	-0.479	-0.479	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.793	-0.888	25.637	9.845	9.845	0.000	0.000	0.000	0.000
70	A	74	GLN	0	0.011	0.004	28.697	0.217	0.217	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.086	-0.060	30.093	0.027	0.027	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.907	0.954	27.345	-11.060	-11.060	0.000	0.000	0.000	0.000
73	A	77	PHE	0	0.008	0.006	25.628	0.459	0.459	0.000	0.000	0.000	0.000
74	A	78	THR	0	0.008	-0.007	27.369	-0.168	-0.168	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.045	0.014	26.029	0.448	0.448	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.879	-0.946	26.191	10.659	10.659	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.019	-0.012	23.706	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.058	0.021	22.830	0.366	0.366	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.018	0.009	22.527	0.649	0.649	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.757	-0.858	24.278	11.330	11.330	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.864	-0.940	19.716	15.550	15.550	0.000	0.000	0.000	0.000
82	A	86	ALA	0	0.035	0.016	19.455	0.638	0.638	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.737	-0.820	20.297	13.586	13.586	0.000	0.000	0.000	0.000
84	A	88	ALA	0	-0.012	-0.006	22.466	0.146	0.146	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.034	-0.019	14.604	0.263	0.263	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.785	0.859	18.091	-12.997	-12.997	0.000	0.000	0.000	0.000
87	A	91	SER	0	-0.002	-0.001	19.463	0.185	0.185	0.000	0.000	0.000	0.000
88	A	92	LYS	1	0.899	0.947	17.111	-16.356	-16.356	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.061	-0.025	13.511	0.515	0.515	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.002	-0.004	14.369	0.646	0.646	0.000	0.000	0.000	0.000
91	A	95	GLY	0	0.008	0.018	19.496	-0.630	-0.630	0.000	0.000	0.000	0.000
92	A	96	ASN	0	-0.010	-0.011	22.967	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.876	-0.910	20.196	15.644	15.644	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.794	0.894	22.908	-11.227	-11.227	0.000	0.000	0.000	0.000
95	A	99	VAL	0	0.024	0.019	18.888	0.306	0.306	0.000	0.000	0.000	0.000
96	A	100	PHE	0	0.005	0.009	19.310	-0.811	-0.811	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.026	-0.016	18.500	0.879	0.879	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.008	0.009	16.719	-0.342	-0.342	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.040	0.011	18.087	0.619	0.619	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.006	0.015	17.883	-0.365	-0.365	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.056	0.027	19.863	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.029	-0.039	22.786	-0.427	-0.427	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.066	0.039	19.884	-0.255	-0.255	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.004	-0.006	20.921	0.101	0.101	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.032	-0.011	22.982	-0.414	-0.414	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.017	-0.008	20.484	-0.460	-0.460	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.057	0.018	21.535	-0.239	-0.239	0.000	0.000	0.000	0.000
108	A	112	LEU	0	-0.029	-0.010	23.402	-0.421	-0.421	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.013	-0.015	26.907	-0.403	-0.403	0.000	0.000	0.000	0.000
110	A	114	TYR	0	-0.024	-0.038	23.386	-0.218	-0.218	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.007	0.003	26.173	-0.304	-0.304	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.064	-0.035	27.757	-0.348	-0.348	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.791	0.896	29.430	-10.854	-10.854	0.000	0.000	0.000	0.000
114	A	118	TYR	0	-0.038	-0.050	26.480	-0.341	-0.341	0.000	0.000	0.000	0.000
115	A	119	GLN	0	0.082	0.038	27.081	0.541	0.541	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.902	-0.944	28.434	10.187	10.187	0.000	0.000	0.000	0.000
117	A	121	HIS	0	-0.011	0.000	24.568	0.013	0.013	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.068	-0.035	22.489	0.641	0.641	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.861	0.938	22.704	-14.573	-14.573	0.000	0.000	0.000	0.000
120	A	124	GLY	0	0.018	0.001	24.353	-0.476	-0.476	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.039	-0.017	23.223	0.589	0.589	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.022	0.010	19.557	-0.239	-0.239	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.016	-0.001	21.910	0.401	0.401	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.005	0.013	20.435	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.083	0.034	22.242	0.412	0.412	0.000	0.000	0.000	0.000
126	A	130	GLY	0	-0.025	-0.012	24.774	0.071	0.071	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.024	-0.020	25.706	-0.451	-0.451	0.000	0.000	0.000	0.000
128	A	132	SER	0	0.014	-0.013	28.844	0.237	0.237	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.021	-0.038	31.609	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.020	0.037	30.170	0.158	0.158	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.041	0.021	32.782	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.020	-0.010	35.344	-0.156	-0.156	0.000	0.000	0.000	0.000
133	A	137	THR	0	0.035	-0.003	29.838	0.032	0.032	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.032	0.021	33.236	0.016	0.016	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.874	0.936	35.152	-8.484	-8.484	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.796	-0.853	34.455	8.670	8.670	0.000	0.000	0.000	0.000
137	A	141	MET	0	0.007	0.016	28.464	-0.064	-0.064	0.000	0.000	0.000	0.000
138	A	142	ASN	0	-0.040	-0.034	34.279	-0.162	-0.162	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.813	0.891	35.958	-9.001	-9.001	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.034	-0.009	31.873	-0.075	-0.075	0.000	0.000	0.000	0.000
141	A	145	ILE	0	-0.013	-0.002	34.234	0.023	0.023	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.814	-0.912	37.215	7.555	7.555	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.876	-0.916	37.439	8.542	8.542	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.050	-0.007	33.853	0.138	0.138	0.000	0.000	0.000	0.000
145	A	149	PRO	0	-0.012	0.000	37.178	-0.283	-0.283	0.000	0.000	0.000	0.000
146	A	150	ALA	0	0.010	-0.010	40.110	0.097	0.097	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.824	0.907	37.934	-8.587	-8.587	0.000	0.000	0.000	0.000
148	A	152	TYR	0	-0.029	-0.041	36.054	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	153	ARG	1	0.888	0.946	38.250	-7.483	-7.483	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.829	-0.905	39.829	7.385	7.385	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.027	-0.010	38.855	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.001	-0.003	34.426	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.839	0.888	38.409	-7.729	-7.729	0.000	0.000	0.000	0.000
154	A	158	LYS	1	0.790	0.913	41.703	-7.598	-7.598	0.000	0.000	0.000	0.000
155	A	159	TYR	0	-0.035	-0.053	39.423	-0.206	-0.206	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.013	0.011	38.451	0.080	0.080	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.068	-0.046	39.292	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.046	-0.038	42.266	-0.137	-0.137	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.006	0.005	38.986	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	164	SER	0	-0.037	0.014	38.413	0.081	0.081	0.000	0.000	0.000	0.000
161	A	165	TYR	0	0.007	-0.015	33.861	0.047	0.047	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.871	-0.938	34.274	8.772	8.772	0.000	0.000	0.000	0.000
163	A	167	ASN	0	0.017	0.010	35.535	0.149	0.149	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.016	0.002	35.589	0.220	0.220	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.766	-0.851	35.746	7.940	7.940	0.000	0.000	0.000	0.000
166	A	170	TYR	0	0.008	0.015	33.385	0.219	0.219	0.000	0.000	0.000	0.000
167	A	171	GLN	0	0.080	0.030	30.101	0.258	0.258	0.000	0.000	0.000	0.000
168	A	172	GLU	-1	-0.818	-0.866	31.469	9.393	9.393	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.004	-0.007	32.680	0.206	0.206	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.002	0.015	28.556	0.155	0.155	0.000	0.000	0.000	0.000
171	A	175	ASN	0	0.019	0.007	27.548	0.788	0.788	0.000	0.000	0.000	0.000
172	A	176	TYR	0	0.001	0.002	28.527	0.327	0.327	0.000	0.000	0.000	0.000
173	A	177	PHE	0	0.027	-0.001	29.151	0.155	0.155	0.000	0.000	0.000	0.000
174	A	178	TYR	0	0.048	0.006	25.085	0.062	0.062	0.000	0.000	0.000	0.000
175	A	179	HIS	1	0.868	0.934	24.389	-12.564	-12.564	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.012	0.019	27.293	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	181	HIS	1	0.844	0.906	28.241	-10.690	-10.690	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.011	0.007	21.480	0.042	0.042	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.012	-0.004	18.782	0.678	0.678	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.831	0.914	23.066	-11.440	-11.440	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.050	-0.045	24.810	0.280	0.280	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.837	-0.915	21.143	15.927	15.927	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.961	-0.965	20.473	14.175	14.175	0.000	0.000	0.000	0.000
184	A	188	TRP	0	-0.115	-0.078	19.049	0.929	0.929	0.000	0.000	0.000	0.000
185	A	189	PRO	0	0.048	0.044	13.857	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.011	-0.016	12.229	-0.338	-0.338	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.857	-0.940	9.321	30.873	30.873	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.019	0.000	11.858	-0.600	-0.600	0.000	0.000	0.000	0.000
189	A	193	LEU	0	-0.024	-0.005	15.355	-0.954	-0.954	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.881	0.952	10.808	-27.884	-27.884	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.032	-0.026	13.372	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.022	-0.002	15.241	-1.070	-1.070	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.843	-0.903	16.568	17.518	17.518	0.000	0.000	0.000	0.000
194	A	198	TYR	0	-0.030	-0.030	12.359	0.251	0.251	0.000	0.000	0.000	0.000
195	A	199	ALA	0	-0.031	-0.012	18.089	-0.569	-0.569	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.958	-0.968	21.176	11.912	11.912	0.000	0.000	0.000	0.000
197	A	201	ARG	1	0.793	0.887	18.658	-16.459	-16.459	0.000	0.000	0.000	0.000
198	A	202	ARG	1	0.740	0.870	17.577	-16.299	-16.299	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.014	-0.008	22.501	-0.731	-0.731	0.000	0.000	0.000	0.000
200	A	204	VAL	0	0.024	0.021	22.340	-0.468	-0.468	0.000	0.000	0.000	0.000
201	A	205	TYR	0	0.003	-0.025	23.085	-0.389	-0.389	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.943	0.955	24.965	-11.123	-11.123	0.000	0.000	0.000	0.000
203	A	207	ILE	0	-0.040	-0.006	27.892	-0.465	-0.465	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.006	0.009	25.925	-0.216	-0.216	0.000	0.000	0.000	0.000
205	A	209	ASN	0	0.008	0.005	25.935	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	210	GLY	0	0.051	0.028	28.811	-0.502	-0.502	0.000	0.000	0.000	0.000
207	A	211	PRO	0	-0.038	-0.017	28.994	0.384	0.384	0.000	0.000	0.000	0.000
208	A	212	ASN	0	0.038	0.024	28.155	0.192	0.192	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.762	-0.843	25.738	12.456	12.456	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.008	0.002	28.688	-0.141	-0.141	0.000	0.000	0.000	0.000
211	A	215	THR	0	-0.099	-0.053	31.902	-0.547	-0.547	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.014	0.003	30.485	0.072	0.072	0.000	0.000	0.000	0.000
213	A	217	THR	0	-0.033	-0.040	32.779	-0.235	-0.235	0.000	0.000	0.000	0.000
214	A	218	GLY	0	0.019	0.020	31.774	-0.257	-0.257	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.042	-0.040	30.595	-0.193	-0.193	0.000	0.000	0.000	0.000
216	A	220	ILE	0	-0.016	-0.003	28.436	-0.152	-0.152	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.855	0.917	31.753	-8.797	-8.797	0.000	0.000	0.000	0.000
218	A	222	ASP	-1	-0.854	-0.920	33.982	8.500	8.500	0.000	0.000	0.000	0.000
219	A	223	TRP	0	-0.031	-0.006	29.119	-0.119	-0.119	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.751	-0.855	33.694	9.113	9.113	0.000	0.000	0.000	0.000
221	A	225	ILE	0	-0.007	0.012	30.193	-0.175	-0.175	0.000	0.000	0.000	0.000
222	A	226	THR	0	0.005	-0.012	34.659	0.118	0.118	0.000	0.000	0.000	0.000
223	A	227	ASP	-1	-0.860	-0.911	36.176	8.315	8.315	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.841	0.904	34.854	-8.728	-8.728	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.036	0.014	31.211	0.053	0.053	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.004	-0.003	33.717	0.073	0.073	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.032	-0.006	34.856	-0.171	-0.171	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.028	0.009	29.436	0.023	0.023	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.800	0.873	32.683	-9.265	-9.265	0.000	0.000	0.000	0.000
230	A	234	ILE	0	0.022	0.031	26.771	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	235	PRO	0	0.032	0.029	27.552	-0.064	-0.064	0.000	0.000	0.000	0.000
232	A	236	THR	0	-0.019	-0.020	26.923	0.531	0.531	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.013	0.024	22.983	-0.413	-0.413	0.000	0.000	0.000	0.000
234	A	238	ILE	0	-0.010	-0.007	25.022	0.517	0.517	0.000	0.000	0.000	0.000
235	A	239	THR	0	0.003	0.000	22.713	-0.143	-0.143	0.000	0.000	0.000	0.000
236	A	240	VAL	0	0.003	0.007	25.516	0.100	0.100	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.060	0.045	26.668	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	242	GLU	-1	-0.871	-0.940	27.519	9.697	9.697	0.000	0.000	0.000	0.000
239	A	243	TYR	0	-0.073	-0.046	29.678	-0.441	-0.441	0.000	0.000	0.000	0.000
240	A	244	ASP	-1	-0.780	-0.885	26.031	12.923	12.923	0.000	0.000	0.000	0.000
241	A	245	GLH	0	-0.011	-0.038	25.658	-0.439	-0.439	0.000	0.000	0.000	0.000
242	A	246	VAL	0	-0.050	-0.020	26.715	-0.475	-0.475	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.005	-0.023	29.049	0.139	0.139	0.000	0.000	0.000	0.000
244	A	248	PRO	0	0.070	0.020	31.103	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	249	ASN	0	-0.047	-0.020	32.323	-0.214	-0.214	0.000	0.000	0.000	0.000
246	A	250	VAL	0	0.010	0.006	31.286	-0.235	-0.235	0.000	0.000	0.000	0.000
247	A	251	ALA	0	0.051	0.019	29.633	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.799	0.879	31.167	-8.551	-8.551	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.022	-0.008	34.648	-0.170	-0.170	0.000	0.000	0.000	0.000
250	A	254	ILE	0	0.006	0.006	28.646	-0.103	-0.103	0.000	0.000	0.000	0.000
251	A	255	HIS	0	-0.050	-0.028	32.599	-0.248	-0.248	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.849	-0.918	33.647	8.241	8.241	0.000	0.000	0.000	0.000
253	A	257	LYS	1	0.824	0.925	35.134	-8.721	-8.721	0.000	0.000	0.000	0.000
254	A	258	ILE	0	0.009	0.022	30.463	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.016	0.009	34.398	0.085	0.085	0.000	0.000	0.000	0.000
256	A	260	GLY	0	-0.008	-0.007	34.925	0.098	0.098	0.000	0.000	0.000	0.000
257	A	261	SER	0	-0.034	-0.008	30.755	0.268	0.268	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.871	-0.928	28.989	11.287	11.287	0.000	0.000	0.000	0.000
259	A	263	LEU	0	-0.019	-0.019	29.763	0.272	0.272	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.047	-0.030	27.141	-0.244	-0.244	0.000	0.000	0.000	0.000
261	A	265	VAL	0	-0.026	-0.021	27.966	0.333	0.333	0.000	0.000	0.000	0.000
262	A	266	PHE	0	0.007	-0.004	23.413	-0.363	-0.363	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.939	0.963	27.867	-10.081	-10.081	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.871	-0.925	28.592	11.076	11.076	0.000	0.000	0.000	0.000
265	A	269	CYS	0	-0.082	-0.018	24.875	0.266	0.266	0.000	0.000	0.000	0.000
266	A	270	SER	0	-0.143	-0.116	25.123	-0.664	-0.664	0.000	0.000	0.000	0.000
267	A	271	HIS	0	-0.018	-0.014	21.596	0.539	0.539	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.027	-0.017	17.854	0.558	0.558	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.078	0.027	19.799	0.785	0.785	0.000	0.000	0.000	0.000
270	A	274	MET	0	-0.050	0.002	15.337	-0.193	-0.193	0.000	0.000	0.000	0.000
271	A	275	TRP	0	-0.074	-0.066	11.319	1.875	1.875	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.711	-0.831	17.828	13.743	13.743	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.812	-0.913	20.840	14.159	14.159	0.000	0.000	0.000	0.000
274	A	278	ARG	1	0.852	0.940	9.885	-27.921	-27.921	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.893	-0.960	16.617	20.054	20.054	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.027	0.019	19.008	-0.073	-0.073	0.000	0.000	0.000	0.000
277	A	281	TYR	0	-0.011	-0.025	16.922	0.179	0.179	0.000	0.000	0.000	0.000
278	A	282	ASN	0	0.019	-0.011	13.862	-0.122	-0.122	0.000	0.000	0.000	0.000
279	A	283	LYS	1	0.826	0.939	17.881	-16.050	-16.050	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.024	0.016	20.867	-0.380	-0.380	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.001	-0.001	17.781	-0.361	-0.361	0.000	0.000	0.000	0.000
282	A	286	SER	0	-0.014	-0.043	18.099	-0.422	-0.422	0.000	0.000	0.000	0.000
283	A	287	ASP	-1	-0.866	-0.916	19.936	12.136	12.136	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.034	0.014	22.843	-0.441	-0.441	0.000	0.000	0.000	0.000
285	A	289	ILE	0	-0.015	-0.005	18.953	-0.360	-0.360	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.032	-0.033	19.999	-0.448	-0.448	0.000	0.000	0.000	0.000
287	A	291	LYS	1	0.787	0.893	23.368	-12.480	-12.480	0.000	0.000	0.000	0.000
288	A	292	HIS	0	-0.043	-0.022	25.634	-0.971	-0.971	0.000	0.000	0.000	0.000
289	A	293	LEU	0	-0.052	-0.009	21.856	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)