FMO DATABASE

FMODB ID: K22G3

Calculation Name: 3Q9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q9S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RRR8

Base Structure: X-ray

Registration Date: 2023-09-27

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2435032.333906
FMO2-HF: Nuclear repulsion	2352674.419705
FMO2-HF: Total energy	-82357.914201
FMO2-MP2: Total energy	-82601.040496

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
97.017	100.969	1.371	-2.077	-3.247	0.003

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.978 / q_NPA : -0.999

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	5	ARG	1	0.807	0.874	3.866	-29.035	-27.474	-0.013	-0.739	-0.809	0.004
4	A	6	ILE	0	-0.022	-0.014	6.327	-3.023	-3.023	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.021	0.002	9.404	0.290	0.290	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.001	-0.009	12.608	-1.143	-1.143	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.016	-0.010	15.025	-0.419	-0.419	0.000	0.000	0.000	0.000
8	A	10	GLH	0	-0.055	-0.078	18.561	-0.605	-0.605	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.858	-0.924	20.638	12.133	12.133	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.871	-0.921	23.429	12.227	12.227	0.000	0.000	0.000	0.000
11	A	13	HIS	0	0.038	-0.009	21.363	1.039	1.039	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.903	-0.928	20.832	13.393	13.393	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.037	-0.032	20.169	0.700	0.700	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.024	-0.010	17.776	0.829	0.829	0.000	0.000	0.000	0.000
15	A	17	ASN	0	-0.043	-0.029	16.228	2.088	2.088	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.002	0.007	16.223	0.991	0.991	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.006	0.000	15.012	0.948	0.948	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.865	0.926	11.170	-22.248	-22.248	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.025	0.002	11.525	1.982	1.982	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.846	-0.929	12.135	19.756	19.756	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.063	-0.039	9.574	0.832	0.832	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.018	-0.029	6.928	3.543	3.543	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.937	-0.960	7.378	29.117	29.117	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.103	-0.047	8.907	0.064	0.064	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.037	-0.014	4.815	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	28	TYR	0	-0.067	-0.034	3.393	3.634	4.911	0.061	-0.533	-0.806	-0.004
27	A	29	VAL	0	0.029	0.009	2.185	-2.389	-1.277	1.324	-0.797	-1.639	0.003
28	A	30	VAL	0	0.002	0.011	4.772	-5.128	-5.126	-0.001	-0.008	0.007	0.000
29	A	31	ASP	-1	-0.807	-0.889	8.557	21.639	21.639	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.056	-0.028	11.375	-0.317	-0.317	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.024	-0.007	15.069	-0.195	-0.195	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.797	-0.867	18.437	13.034	13.034	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.019	-0.013	21.621	-0.764	-0.764	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.065	0.024	22.112	0.474	0.474	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.047	-0.019	23.210	0.071	0.071	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.012	-0.015	20.353	0.110	0.110	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.042	0.014	18.604	0.703	0.703	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.043	-0.034	18.933	0.403	0.403	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.033	-0.008	20.015	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.897	0.928	14.830	-18.532	-18.532	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.000	-0.012	15.813	0.808	0.808	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.843	0.930	16.926	-12.647	-12.647	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.976	-0.982	17.237	13.864	13.864	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.844	-0.923	12.142	22.354	22.354	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.049	-0.002	11.703	1.747	1.747	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.006	0.005	9.876	2.073	2.073	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.814	-0.898	6.641	29.285	29.285	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.051	-0.037	9.555	-1.520	-1.520	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.017	0.005	11.722	0.558	0.558	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.006	-0.002	13.264	-0.624	-0.624	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.000	0.006	16.366	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.771	-0.837	20.019	12.465	12.465	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.052	-0.026	22.486	-0.253	-0.253	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.055	0.044	26.088	-0.256	-0.256	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.055	-0.025	27.215	-0.300	-0.300	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.011	0.012	29.964	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.750	-0.870	31.454	9.614	9.614	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.068	-0.007	32.603	0.044	0.044	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.816	-0.923	30.795	9.280	9.280	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.012	-0.004	28.120	0.341	0.341	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.006	-0.006	27.690	0.356	0.356	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.792	-0.856	28.700	10.115	10.115	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.034	0.006	24.079	0.277	0.277	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.023	0.015	23.858	0.462	0.462	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.019	0.000	24.371	0.183	0.183	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.698	0.803	25.845	-9.792	-9.792	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.032	0.021	19.365	0.137	0.137	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.795	0.883	19.231	-13.099	-13.099	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.819	0.898	23.077	-11.366	-11.366	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.053	-0.027	24.090	0.150	0.150	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.048	0.040	19.106	0.406	0.406	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.046	0.014	17.651	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.023	0.025	13.301	0.343	0.343	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.006	0.010	13.005	-1.150	-1.150	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.012	-0.011	15.342	0.541	0.541	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.033	-0.011	14.818	-0.718	-0.718	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.007	-0.005	18.325	0.180	0.180	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.010	0.001	18.471	-0.233	-0.233	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.014	-0.029	22.381	-0.401	-0.401	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.026	0.023	26.232	0.117	0.117	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.753	0.839	29.047	-9.839	-9.839	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.777	-0.881	29.888	9.932	9.932	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.063	-0.044	31.010	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.032	0.009	31.908	0.279	0.279	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.819	-0.912	32.756	8.384	8.384	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.703	-0.798	28.847	10.068	10.068	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.814	0.902	27.781	-9.578	-9.578	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.007	-0.008	28.430	0.201	0.201	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.789	0.872	30.036	-9.571	-9.571	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.001	0.000	25.393	0.117	0.117	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.007	0.016	23.791	0.251	0.251	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.032	-0.020	26.429	0.039	0.039	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.091	-0.038	27.809	-0.139	-0.139	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.005	0.014	25.245	0.131	0.131	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.015	0.020	21.810	0.530	0.530	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.781	-0.877	18.327	14.057	14.057	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.767	-0.872	18.896	13.527	13.527	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.050	-0.042	20.733	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.024	-0.015	18.694	0.212	0.212	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.010	0.003	22.125	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.865	0.927	23.432	-11.868	-11.868	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.029	-0.042	25.663	-0.412	-0.412	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.036	0.017	18.793	-0.229	-0.229	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.006	0.003	20.161	0.304	0.304	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.065	0.021	16.815	0.115	0.115	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.846	-0.936	16.382	17.482	17.482	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.929	-0.959	17.070	12.803	12.803	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.002	0.005	14.353	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.009	0.009	11.075	0.703	0.703	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.044	-0.017	12.949	0.664	0.664	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.829	0.890	15.195	-14.101	-14.101	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.045	0.020	9.751	-0.154	-0.154	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.973	0.987	10.034	-20.626	-20.626	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.055	-0.023	11.711	-0.212	-0.212	0.000	0.000	0.000	0.000
115	A	117	GLN	0	0.007	-0.001	13.630	-0.780	-0.780	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.001	0.017	7.195	-0.247	-0.247	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.768	0.896	9.590	-14.052	-14.052	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.044	0.019	8.521	-1.651	-1.651	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.828	0.892	11.882	-16.768	-16.768	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.007	-0.019	14.794	-0.199	-0.199	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.065	-0.039	18.233	-0.189	-0.189	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.789	-0.857	19.679	14.610	14.610	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.008	-0.006	21.475	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.022	0.011	22.959	-0.379	-0.379	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.030	-0.034	26.152	0.093	0.093	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.041	-0.013	29.260	-0.253	-0.253	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.022	0.020	32.559	-0.146	-0.146	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.860	-0.951	32.417	8.666	8.666	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.019	0.013	28.648	0.234	0.234	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.034	-0.018	26.065	0.094	0.094	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.019	-0.002	23.275	0.159	0.159	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.736	-0.862	17.700	14.634	14.634	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.057	-0.049	18.713	0.431	0.431	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.060	-0.033	13.690	1.001	1.001	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.897	0.943	13.463	-13.971	-13.971	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.783	0.895	15.092	-14.881	-14.881	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.042	0.046	17.318	-0.342	-0.342	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.000	-0.023	19.808	-0.221	-0.221	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.042	-0.012	23.626	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.003	-0.032	26.593	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.821	0.910	30.392	-7.927	-7.927	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.037	-0.011	30.465	-0.176	-0.176	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.861	-0.906	28.667	10.331	10.331	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.894	-0.939	21.775	12.438	12.438	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.007	-0.010	24.532	-0.253	-0.253	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.809	0.896	22.446	-10.753	-10.753	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.054	-0.016	23.079	-0.380	-0.380	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.059	0.026	21.158	0.602	0.602	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.033	0.007	17.481	-0.361	-0.361	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.868	0.931	19.039	-14.024	-14.024	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.810	-0.888	23.063	10.495	10.495	0.000	0.000	0.000	0.000
152	A	154	PHE	0	0.008	0.002	20.918	-0.303	-0.303	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.810	-0.895	20.587	13.254	13.254	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.023	-0.012	23.653	-0.388	-0.388	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.007	0.005	26.424	-0.330	-0.330	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.025	0.005	24.127	-0.253	-0.253	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.061	-0.023	26.135	-0.140	-0.140	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.009	0.001	28.129	-0.306	-0.306	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.008	-0.004	28.473	-0.230	-0.230	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.936	0.974	22.523	-11.624	-11.624	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.032	-0.004	29.901	-0.364	-0.364	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.040	0.020	33.401	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.006	0.008	35.506	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.782	0.881	33.597	-8.748	-8.748	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.001	-0.006	36.470	0.155	0.155	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.020	-0.020	31.055	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.033	-0.051	35.931	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.890	0.908	34.832	-7.565	-7.565	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.034	-0.015	33.811	0.216	0.216	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.723	-0.816	32.766	8.438	8.438	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.008	-0.003	29.776	0.329	0.329	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.010	-0.002	28.923	0.354	0.354	0.000	0.000	0.000	0.000
173	A	175	GLN	0	0.008	0.004	27.942	0.211	0.211	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.921	-0.961	25.850	11.143	11.143	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.037	-0.011	24.344	0.508	0.508	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.012	-0.010	23.243	0.317	0.317	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.016	-0.013	20.569	0.861	0.861	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.011	0.014	24.532	0.117	0.117	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.794	0.899	21.765	-12.601	-12.601	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.016	0.024	25.807	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.011	0.001	28.491	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.838	-0.909	32.022	8.254	8.254	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.026	-0.013	34.808	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.027	-0.011	33.199	-0.083	-0.083	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.008	-0.009	35.220	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.034	0.029	28.524	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.040	0.027	30.806	0.179	0.179	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.845	-0.914	31.955	8.083	8.083	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.014	0.009	31.030	-0.097	-0.097	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.000	0.011	26.221	0.344	0.344	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.004	-0.008	30.233	0.072	0.072	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.074	-0.035	32.899	-0.158	-0.158	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.025	-0.019	29.806	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.042	0.020	28.084	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.915	0.950	30.996	-8.157	-8.157	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.012	-0.009	33.413	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.796	0.890	26.103	-10.822	-10.822	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.020	0.014	28.866	0.134	0.134	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.806	0.908	32.909	-7.479	-7.479	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.732	-0.805	36.563	7.728	7.728	0.000	0.000	0.000	0.000
201	A	203	LEU	0	0.005	-0.002	39.016	-0.119	-0.119	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.900	-0.948	41.948	6.349	6.349	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.019	-0.002	45.334	0.005	0.005	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.059	-0.051	40.531	0.065	0.065	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.032	-0.003	45.816	-0.174	-0.174	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.018	-0.012	45.785	0.144	0.144	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.021	-0.023	45.442	0.132	0.132	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.916	0.978	39.648	-7.207	-7.207	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.044	0.018	42.547	0.120	0.120	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.009	0.020	37.316	0.159	0.159	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)