FMO DATABASE

FMODB ID: 94QL2

Calculation Name: 2A22-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A22

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CYJ7

Base Structure: X-ray

Registration Date: 2023-06-26

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2181445.856743
FMO2-HF: Nuclear repulsion	2105850.346108
FMO2-HF: Total energy	-75595.510635
FMO2-MP2: Total energy	-75814.776147

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:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
45.704	48.666	-0.001	-1.609	-1.351	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.951

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	GLY	0	-0.044	-0.018	3.816	-4.808	-1.846	-0.001	-1.609	-1.351	0.008
4	A	7	ASP	-1	-0.833	-0.894	5.686	29.478	29.478	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.061	-0.036	8.209	-1.291	-1.291	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.019	0.000	10.952	-0.380	-0.380	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.005	0.009	13.666	-0.691	-0.691	0.000	0.000	0.000	0.000
8	A	11	LEU	0	-0.006	-0.003	16.696	-0.363	-0.363	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.039	-0.002	19.911	-0.315	-0.315	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.089	0.039	22.736	0.062	0.062	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.739	-0.879	25.955	9.497	9.497	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.024	0.016	25.535	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.870	0.925	29.786	-9.007	-9.007	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.018	0.054	29.545	-0.271	-0.271	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.011	-0.021	33.127	0.080	0.080	0.000	0.000	0.000	0.000
16	A	19	TYR	0	-0.067	-0.043	35.840	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.010	0.006	36.405	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.000	-0.003	33.560	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.851	0.897	34.814	-8.617	-8.617	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.835	-0.891	30.813	9.117	9.117	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.019	0.006	24.601	-0.079	-0.079	0.000	0.000	0.000	0.000
22	A	25	PRO	0	0.037	0.024	27.941	-0.136	-0.136	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.044	0.014	27.481	0.421	0.421	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.001	-0.010	26.710	0.338	0.338	0.000	0.000	0.000	0.000
25	A	28	PHE	0	-0.003	-0.003	24.007	0.373	0.373	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.952	0.981	22.480	-11.481	-11.481	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.937	-0.980	20.592	13.800	13.800	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.055	-0.021	18.733	0.762	0.762	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.007	-0.022	17.623	0.878	0.878	0.000	0.000	0.000	0.000
30	A	33	ALA	0	-0.022	0.008	17.773	0.276	0.276	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.045	-0.010	13.302	1.422	1.422	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.862	-0.942	10.446	22.490	22.490	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.888	0.939	8.422	-30.815	-30.815	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.012	0.018	9.062	1.014	1.014	0.000	0.000	0.000	0.000
35	A	38	ASN	0	-0.016	-0.022	6.011	-1.319	-1.319	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.015	-0.011	8.552	-1.262	-1.262	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.015	0.023	12.378	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.032	-0.011	16.101	-0.275	-0.275	0.000	0.000	0.000	0.000
39	A	42	CYS	0	-0.034	-0.020	18.731	-0.438	-0.438	0.000	0.000	0.000	0.000
40	A	43	THR	0	0.041	0.000	22.078	-0.113	-0.113	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.089	0.056	25.285	-0.411	-0.411	0.000	0.000	0.000	0.000
42	A	45	ASN	0	-0.116	-0.076	27.505	-0.038	-0.038	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.025	0.013	25.489	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	CYS	0	-0.082	-0.018	28.629	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.038	0.030	30.519	-0.218	-0.218	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.027	-0.002	27.740	0.230	0.230	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.904	-0.950	27.960	9.946	9.946	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.028	-0.016	26.356	0.505	0.505	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.009	0.002	24.585	0.543	0.543	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.871	-0.929	23.171	10.886	10.886	0.000	0.000	0.000	0.000
51	A	54	MET	0	-0.027	0.011	21.319	0.535	0.535	0.000	0.000	0.000	0.000
52	A	55	LEU	0	0.013	-0.020	20.299	0.672	0.672	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.772	0.868	18.599	-12.594	-12.594	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.064	-0.041	17.758	0.787	0.787	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.033	0.015	14.622	0.528	0.528	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.010	-0.005	10.640	1.221	1.221	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.949	0.989	10.385	-21.746	-21.746	0.000	0.000	0.000	0.000
58	A	61	ASN	0	-0.056	-0.033	9.185	-1.709	-1.709	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.036	0.025	13.370	0.194	0.194	0.000	0.000	0.000	0.000
60	A	63	TYR	0	-0.001	-0.002	14.474	-0.328	-0.328	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.012	-0.001	19.306	0.034	0.034	0.000	0.000	0.000	0.000
62	A	65	VAL	0	-0.043	0.000	22.863	-0.160	-0.160	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.011	-0.007	25.786	-0.081	-0.081	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.017	-0.030	29.454	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.884	-0.951	31.539	8.224	8.224	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.009	-0.015	34.300	-0.229	-0.229	0.000	0.000	0.000	0.000
67	A	70	ASP	-1	-0.773	-0.886	30.272	9.604	9.604	0.000	0.000	0.000	0.000
68	A	71	SER	0	-0.017	-0.014	33.506	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	72	ALA	0	-0.015	-0.009	34.663	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.052	-0.006	28.456	0.129	0.129	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.008	0.006	28.736	-0.188	-0.188	0.000	0.000	0.000	0.000
72	A	75	ASN	0	-0.019	-0.027	24.232	0.565	0.565	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.007	-0.007	23.181	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.825	-0.892	21.044	13.064	13.064	0.000	0.000	0.000	0.000
75	A	78	PRO	0	0.004	0.000	22.741	-0.409	-0.409	0.000	0.000	0.000	0.000
76	A	79	GLU	-1	-0.947	-0.975	24.371	10.337	10.337	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.059	-0.038	25.788	-0.395	-0.395	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.051	-0.033	27.660	-0.406	-0.406	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.050	0.029	29.052	-0.299	-0.299	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.036	-0.007	29.859	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	84	PHE	0	0.045	0.018	24.384	0.385	0.385	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.023	0.006	24.068	-0.321	-0.321	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.828	-0.913	27.338	8.908	8.908	0.000	0.000	0.000	0.000
84	A	87	TYR	0	-0.050	-0.040	25.623	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.006	0.006	19.828	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	VAL	0	-0.030	-0.021	19.983	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.015	-0.002	14.333	0.022	0.022	0.000	0.000	0.000	0.000
88	A	91	GLN	0	-0.037	-0.016	13.055	-0.995	-0.995	0.000	0.000	0.000	0.000
89	A	92	ILE	0	-0.016	-0.012	10.241	0.630	0.630	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.063	0.036	9.471	-0.227	-0.227	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.972	-0.987	10.254	20.541	20.541	0.000	0.000	0.000	0.000
92	A	95	PHE	0	-0.052	-0.025	13.571	-1.398	-1.398	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.895	0.977	15.135	-11.974	-11.974	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.015	-0.022	15.514	-0.558	-0.558	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.009	0.003	18.894	-0.115	-0.115	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.001	0.005	20.387	0.136	0.136	0.000	0.000	0.000	0.000
97	A	100	MET	0	0.020	-0.010	23.226	-0.249	-0.249	0.000	0.000	0.000	0.000
98	A	101	HIS	0	0.034	0.029	26.853	-0.264	-0.264	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.037	0.011	29.201	0.025	0.025	0.000	0.000	0.000	0.000
100	A	103	ASN	0	-0.014	-0.006	31.494	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	104	GLN	0	0.018	-0.014	31.370	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.064	-0.015	31.793	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.028	0.014	34.993	-0.144	-0.144	0.000	0.000	0.000	0.000
104	A	107	PRO	0	0.044	-0.009	38.668	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	108	TRP	0	0.047	0.003	36.200	0.127	0.127	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.780	-0.868	32.270	9.247	9.247	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.829	-0.891	34.629	8.086	8.086	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.003	-0.002	33.432	0.165	0.165	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.028	0.025	33.518	0.215	0.215	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.009	-0.005	35.247	0.150	0.150	0.000	0.000	0.000	0.000
111	A	114	LEU	0	-0.032	-0.033	29.694	0.154	0.154	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.801	-0.891	30.457	9.503	9.503	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.034	-0.030	31.129	0.095	0.095	0.000	0.000	0.000	0.000
114	A	117	TRP	0	0.011	-0.001	29.610	0.074	0.074	0.000	0.000	0.000	0.000
115	A	118	GLN	0	0.014	0.009	25.786	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.842	0.917	26.835	-8.878	-8.878	0.000	0.000	0.000	0.000
117	A	120	ARG	1	0.902	0.967	29.018	-8.708	-8.708	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.027	-0.020	24.892	0.024	0.024	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.923	-0.951	24.668	11.703	11.703	0.000	0.000	0.000	0.000
120	A	123	CYS	0	-0.078	-0.031	21.518	0.241	0.241	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.803	-0.912	19.207	13.447	13.447	0.000	0.000	0.000	0.000
122	A	125	ILE	0	0.004	-0.004	17.643	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.013	-0.003	21.534	0.044	0.044	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.023	-0.010	20.380	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	128	THR	0	0.036	0.003	23.795	-0.193	-0.193	0.000	0.000	0.000	0.000
126	A	129	GLY	0	0.004	-0.001	27.074	0.221	0.221	0.000	0.000	0.000	0.000
127	A	130	HIS	1	0.772	0.914	28.953	-8.810	-8.810	0.000	0.000	0.000	0.000
128	A	131	THR	0	-0.035	-0.072	32.430	-0.169	-0.169	0.000	0.000	0.000	0.000
129	A	132	HIS	0	-0.005	0.027	32.002	-0.197	-0.197	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.976	0.998	32.711	-8.569	-8.569	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.014	0.011	26.626	0.171	0.171	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.778	0.861	28.261	-9.730	-9.730	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.061	0.031	24.731	0.357	0.357	0.000	0.000	0.000	0.000
134	A	137	PHE	0	-0.061	-0.025	27.186	-0.366	-0.366	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.838	-0.910	26.311	11.007	11.007	0.000	0.000	0.000	0.000
136	A	139	LYS	1	0.867	0.930	27.901	-9.417	-9.417	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.055	-0.032	29.065	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.001	-0.002	26.287	0.055	0.055	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.836	0.947	23.976	-11.154	-11.154	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.004	0.002	20.771	-0.285	-0.285	0.000	0.000	0.000	0.000
141	A	144	PHE	0	-0.029	-0.017	24.083	0.122	0.122	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.002	-0.006	20.907	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.027	0.012	25.108	0.056	0.056	0.000	0.000	0.000	0.000
144	A	147	PRO	0	0.032	0.011	23.281	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.044	0.033	25.378	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.034	-0.014	27.987	0.132	0.132	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.043	0.008	25.920	0.025	0.025	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.064	-0.067	27.597	0.109	0.109	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.010	0.005	30.732	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.011	0.019	33.293	-0.312	-0.312	0.000	0.000	0.000	0.000
151	A	154	PHE	0	0.008	-0.008	35.291	0.044	0.044	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.032	0.008	36.716	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.008	-0.008	38.579	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.082	-0.030	37.281	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.043	-0.033	35.537	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	159	PRO	0	-0.046	-0.009	37.727	0.146	0.146	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.906	-0.965	38.624	7.548	7.548	0.000	0.000	0.000	0.000
158	A	161	ALA	0	-0.030	0.001	33.686	0.115	0.115	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.031	-0.004	31.738	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.015	-0.003	29.726	0.141	0.141	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.035	-0.043	27.044	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	165	PHE	0	-0.023	-0.006	19.754	0.027	0.027	0.000	0.000	0.000	0.000
163	A	166	MET	0	-0.038	-0.009	20.826	0.006	0.006	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.002	0.015	15.148	0.300	0.300	0.000	0.000	0.000	0.000
165	A	168	MET	0	0.002	0.004	15.352	-0.398	-0.398	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.005	-0.002	12.180	0.982	0.982	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.003	0.004	11.198	-1.452	-1.452	0.000	0.000	0.000	0.000
168	A	171	GLN	0	0.027	-0.002	8.485	1.243	1.243	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.044	0.036	10.113	-1.589	-1.589	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.020	-0.006	11.874	-1.290	-1.290	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.810	0.893	14.224	-18.704	-18.704	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.053	0.031	14.455	1.173	1.173	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.001	-0.003	15.497	-0.971	-0.971	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.031	-0.014	16.666	0.741	0.741	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.002	-0.007	15.882	-0.936	-0.936	0.000	0.000	0.000	0.000
176	A	179	VAL	0	0.024	0.004	20.290	0.090	0.090	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.001	-0.012	18.509	-0.280	-0.280	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.738	-0.852	24.626	9.941	9.941	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.044	-0.004	28.261	0.097	0.097	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.873	0.899	30.501	-9.766	-9.766	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.894	-0.946	33.968	8.485	8.485	0.000	0.000	0.000	0.000
182	A	185	GLY	0	-0.026	-0.006	34.191	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.894	0.947	29.195	-10.332	-10.332	0.000	0.000	0.000	0.000
184	A	187	THR	0	0.017	0.006	25.063	-0.201	-0.201	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.101	-0.062	27.901	0.033	0.033	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.025	0.007	21.534	0.220	0.220	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.008	0.014	24.871	-0.304	-0.304	0.000	0.000	0.000	0.000
188	A	191	MET	0	-0.017	0.005	20.389	0.456	0.456	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.052	-0.027	22.140	-0.815	-0.815	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.824	-0.911	19.196	16.732	16.732	0.000	0.000	0.000	0.000
191	A	194	PHE	0	-0.005	-0.005	20.153	-0.853	-0.853	0.000	0.000	0.000	0.000
192	A	195	SER	0	-0.016	-0.018	19.171	0.958	0.958	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.978	1.011	19.155	-13.439	-13.439	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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