FMO DATABASE

FMODB ID: QYNGY

Calculation Name: 4GK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UI95

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2415502.091372
FMO2-HF: Nuclear repulsion	2333915.53612
FMO2-HF: Total energy	-81586.555252
FMO2-MP2: Total energy	-81822.443739

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-3.348	-8.671	25.908	-7.105	-13.481	-0.033

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.014

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	11	PHE	0	0.000	0.015	2.440	-3.746	-0.564	2.189	-1.758	-3.613	-0.023
4	A	12	GLY	0	0.064	0.022	4.544	0.344	0.394	-0.001	-0.011	-0.038	0.000
5	A	13	GLN	0	0.055	0.005	7.779	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.061	0.044	11.355	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	15	VAL	0	-0.024	0.001	6.847	0.009	0.009	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.020	0.017	9.403	0.006	0.006	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.857	-0.946	10.575	-0.198	-0.198	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.031	-0.020	12.279	0.026	0.026	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.022	-0.023	8.160	0.033	0.033	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.035	-0.002	12.822	0.032	0.032	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.925	-0.955	15.596	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	22	PHE	0	-0.037	-0.025	14.770	0.020	0.020	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.003	-0.019	13.911	0.021	0.021	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.893	-0.943	17.734	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.071	-0.052	20.964	0.020	0.020	0.000	0.000	0.000	0.000
18	A	26	ALA	0	0.007	0.011	19.555	0.014	0.014	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.024	0.014	20.673	0.011	0.011	0.000	0.000	0.000	0.000
20	A	28	HIS	0	-0.005	0.000	23.034	0.017	0.017	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.031	-0.012	24.541	0.009	0.009	0.000	0.000	0.000	0.000
22	A	30	ILE	0	0.007	0.007	21.982	0.008	0.008	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.004	0.001	26.250	0.009	0.009	0.000	0.000	0.000	0.000
24	A	32	TYR	0	-0.038	-0.020	28.932	0.009	0.009	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.027	-0.023	28.761	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.752	0.864	28.409	0.106	0.106	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.902	-0.948	31.443	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.044	0.002	29.745	0.003	0.003	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.008	-0.009	30.497	0.007	0.007	0.000	0.000	0.000	0.000
30	A	38	PRO	0	0.037	0.018	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.067	0.003	35.941	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.029	-0.012	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	41	ILE	0	-0.008	0.011	33.422	0.002	0.002	0.000	0.000	0.000	0.000
34	A	42	PHE	0	-0.024	0.002	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.011	-0.004	33.061	0.006	0.006	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.942	0.982	32.059	0.084	0.084	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.984	0.978	28.012	0.105	0.105	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.916	0.936	28.243	0.104	0.104	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.951	1.001	22.783	0.142	0.142	0.000	0.000	0.000	0.000
40	A	48	TYR	0	0.127	0.062	17.925	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	ASN	0	-0.003	0.006	22.729	0.011	0.011	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.003	-0.008	24.209	0.010	0.010	0.000	0.000	0.000	0.000
43	A	51	PRO	0	-0.133	-0.065	27.042	0.001	0.001	0.000	0.000	0.000	0.000
44	A	52	VAL	0	0.077	0.047	24.891	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.011	-0.002	28.241	0.010	0.010	0.000	0.000	0.000	0.000
46	A	54	MET	0	-0.025	-0.007	25.048	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.036	0.012	29.456	0.009	0.009	0.000	0.000	0.000	0.000
48	A	56	CYS	0	-0.060	-0.031	31.255	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	57	HIS	0	0.008	0.014	33.534	0.002	0.002	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.025	0.000	32.539	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.901	-0.945	31.798	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.019	0.015	29.451	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	61	ASN	0	-0.033	-0.042	28.202	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	62	GLN	0	0.004	0.030	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.067	0.041	25.558	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.030	-0.002	22.966	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	65	GLN	0	0.000	-0.010	22.417	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	66	ASP	-1	-0.866	-0.941	21.954	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.031	-0.034	19.975	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.016	-0.009	17.124	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	69	HIS	0	-0.049	-0.017	17.036	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	70	CYS	0	-0.008	0.014	17.771	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.003	0.002	13.223	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.979	0.991	13.071	0.171	0.171	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.008	0.008	11.713	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	74	LEU	0	0.001	-0.009	11.016	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.017	0.002	8.362	-0.138	-0.138	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.901	-0.951	6.778	-0.449	-0.449	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.824	0.926	6.608	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.040	-0.020	2.399	-0.421	-0.472	2.626	-0.604	-1.971	-0.006
71	A	79	ASP	-1	-0.792	-0.905	5.178	-0.614	-0.588	-0.001	-0.005	-0.020	0.000
72	A	80	VAL	0	-0.043	-0.032	8.021	0.132	0.132	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.952	-0.960	8.489	-0.351	-0.351	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.936	0.968	10.049	0.231	0.231	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.004	0.019	13.138	0.011	0.011	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.010	-0.016	15.402	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	VAL	0	0.005	0.019	18.848	0.010	0.010	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.006	-0.007	22.056	0.001	0.001	0.000	0.000	0.000	0.000
79	A	87	ILE	0	0.006	0.006	24.775	0.004	0.004	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.004	-0.001	28.310	0.000	0.000	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.737	-0.879	31.043	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.970	0.972	34.646	0.052	0.052	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-1.004	-1.001	37.650	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.005	-0.011	33.464	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.937	0.982	32.590	0.061	0.061	0.000	0.000	0.000	0.000
86	A	94	PRO	0	0.034	0.020	27.700	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.018	-0.007	29.867	0.004	0.004	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.717	-0.848	27.173	-0.107	-0.107	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.862	0.934	22.177	0.130	0.130	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.021	0.003	21.231	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.005	0.004	16.091	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	100	PHE	0	-0.011	-0.017	13.958	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.869	-0.922	11.424	-0.325	-0.325	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.009	-0.005	6.607	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.006	-0.007	6.320	0.031	0.031	0.000	0.000	0.000	0.000
96	A	104	GLN	0	-0.012	-0.009	2.040	3.461	-6.058	21.083	-4.577	-6.987	-0.004
97	A	105	PRO	0	-0.026	0.000	3.700	-0.155	0.152	0.009	0.002	-0.318	0.001
98	A	106	PRO	0	0.031	0.001	4.459	-0.612	-0.444	-0.001	-0.010	-0.157	0.000
99	A	107	LEU	0	-0.001	0.007	6.284	0.064	0.064	0.000	0.000	0.000	0.000
100	A	108	LEU	0	0.020	0.001	8.447	0.088	0.088	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.016	-0.013	11.885	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.022	-0.001	8.347	0.010	0.010	0.000	0.000	0.000	0.000
103	A	111	SER	0	-0.008	-0.015	11.920	0.030	0.030	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.023	-0.008	11.229	0.044	0.044	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.868	-0.909	13.264	-0.252	-0.252	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.036	0.030	11.714	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	115	LEU	0	0.011	-0.022	8.508	0.038	0.038	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.011	-0.020	10.929	0.046	0.046	0.000	0.000	0.000	0.000
109	A	117	SER	0	-0.032	-0.024	13.708	0.049	0.049	0.000	0.000	0.000	0.000
110	A	118	HIS	0	0.031	0.016	15.568	0.035	0.035	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.009	0.031	14.439	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.860	-0.942	16.195	-0.209	-0.209	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.032	-0.019	19.334	0.011	0.011	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.008	-0.013	13.176	0.001	0.001	0.000	0.000	0.000	0.000
115	A	123	LEU	0	-0.002	0.000	13.418	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.031	0.019	17.209	0.016	0.016	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.033	-0.018	19.040	0.016	0.016	0.000	0.000	0.000	0.000
118	A	126	PHE	0	0.008	-0.006	14.279	0.012	0.012	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.019	0.015	19.743	0.015	0.015	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.019	-0.012	22.443	0.014	0.014	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.887	0.944	21.945	0.163	0.163	0.000	0.000	0.000	0.000
122	A	130	ILE	0	0.043	0.018	20.712	0.007	0.007	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.070	-0.039	24.787	0.010	0.010	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.028	-0.011	27.806	0.007	0.007	0.000	0.000	0.000	0.000
125	A	133	CYS	0	-0.050	-0.012	26.302	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.828	-0.928	28.351	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.060	-0.024	31.682	0.005	0.005	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.091	-0.047	27.958	0.002	0.002	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.067	-0.012	27.308	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.874	-0.921	31.342	-0.076	-0.076	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.082	-0.056	33.555	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	140	ASN	0	-0.027	-0.030	30.699	0.001	0.001	0.000	0.000	0.000	0.000
133	A	141	PRO	0	0.001	-0.002	35.002	0.003	0.003	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.022	0.003	36.962	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.039	-0.039	38.148	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	CYS	0	-0.043	0.004	32.587	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	THR	0	0.012	0.015	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	PHE	0	-0.010	-0.026	24.958	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.027	0.030	25.210	0.002	0.002	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.015	0.002	19.658	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	149	LEU	0	0.001	0.007	20.042	0.006	0.006	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.006	-0.002	14.194	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	151	HIS	0	0.007	0.010	14.301	0.017	0.017	0.000	0.000	0.000	0.000
144	A	152	THR	0	-0.032	-0.047	12.138	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.840	0.939	5.207	0.693	0.693	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.896	-0.946	9.374	-0.208	-0.208	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.004	0.013	12.329	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.038	-0.026	13.067	0.034	0.034	0.000	0.000	0.000	0.000
149	A	157	THR	0	0.074	0.023	15.066	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.887	0.935	8.598	0.244	0.244	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.000	0.007	12.628	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	160	MET	0	0.039	0.011	15.243	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.932	-0.969	17.850	0.017	0.017	0.000	0.000	0.000	0.000
154	A	162	LYS	1	0.888	0.934	11.207	0.087	0.087	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.002	0.017	16.703	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.016	0.018	18.307	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.023	-0.027	19.597	0.015	0.015	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.012	0.006	22.278	0.008	0.008	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.941	0.960	25.228	0.028	0.028	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.901	-0.960	28.352	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.077	-0.026	23.362	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	170	PRO	0	0.019	0.006	24.742	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	171	TRP	0	-0.033	-0.021	19.401	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	172	ILE	0	-0.008	-0.014	23.936	0.011	0.011	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.066	-0.039	20.865	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	174	ALA	0	0.030	0.024	22.730	0.006	0.006	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.888	-0.952	24.437	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.894	-0.967	25.702	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.085	-0.024	27.581	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.880	-0.931	25.698	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	179	VAL	0	-0.034	-0.029	22.699	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	180	HIS	0	-0.006	0.018	25.347	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	181	MET	0	-0.039	-0.012	26.420	0.002	0.002	0.000	0.000	0.000	0.000
174	A	182	HIS	0	-0.024	-0.019	28.887	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.893	-0.946	31.523	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.012	0.008	26.638	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.870	0.927	28.511	0.084	0.084	0.000	0.000	0.000	0.000
178	A	186	LEU	0	0.012	0.008	21.350	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.011	0.009	24.656	0.004	0.004	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.013	-0.015	21.008	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.031	0.005	20.686	0.008	0.008	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.889	0.930	17.682	0.223	0.223	0.000	0.000	0.000	0.000
183	A	191	THR	0	0.017	0.013	14.081	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	192	MET	0	-0.078	-0.021	10.906	0.022	0.022	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.003	-0.016	9.696	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	194	SER	0	-0.027	-0.048	8.571	0.022	0.022	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.897	-0.953	7.991	-0.566	-0.566	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.034	-0.008	4.561	-0.234	-0.076	-0.001	-0.007	-0.150	0.000
189	A	197	LEU	0	0.018	0.005	3.693	-1.133	-0.777	0.005	-0.135	-0.227	-0.001
190	A	198	LYS	1	0.950	1.012	5.991	0.588	0.588	0.000	0.000	0.000	0.000
191	A	199	MET	0	-0.013	0.012	8.373	0.003	0.003	0.000	0.000	0.000	0.000
192	A	200	GLN	0	-0.051	-0.036	10.870	0.047	0.047	0.000	0.000	0.000	0.000
193	A	201	LEU	0	0.006	0.016	14.229	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	202	TYR	0	-0.010	-0.022	16.245	0.006	0.006	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.035	0.029	20.185	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.912	-0.957	22.115	-0.143	-0.143	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.821	-0.928	24.899	-0.097	-0.097	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.830	0.904	28.605	0.078	0.078	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.000	0.015	31.463	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	HIS	0	-0.035	-0.012	33.950	0.005	0.005	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.836	0.942	30.916	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)