FMO DATABASE

FMODB ID: 49LVN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2419588.129633
FMO2-HF: Nuclear repulsion	2337999.321217
FMO2-HF: Total energy	-81588.808416
FMO2-MP2: Total energy	-81824.835727

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.
-10.273	-2.374	7.602	-5.024	-10.479	-0.029

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 : 0.023 / q_NPA : 0.027

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	0.007	0.009	2.587	-3.851	0.100	1.848	-2.158	-3.642	-0.011
4	A	12	GLY	0	0.089	0.036	4.395	0.024	0.063	-0.001	-0.010	-0.027	0.000
5	A	13	GLN	0	-0.051	-0.032	8.047	0.042	0.042	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.062	0.022	11.421	0.006	0.006	0.000	0.000	0.000	0.000
7	A	15	VAL	0	0.002	0.006	6.903	0.036	0.036	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.025	0.023	10.058	0.027	0.027	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.807	-0.894	11.246	-0.283	-0.283	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.001	0.001	12.705	0.033	0.033	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.005	-0.007	8.887	0.030	0.030	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.034	-0.009	13.426	0.028	0.028	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.821	-0.875	16.494	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	22	PHE	0	0.015	-0.004	15.465	0.026	0.026	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.005	-0.010	14.616	0.021	0.021	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.800	-0.891	18.571	-0.140	-0.140	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.047	-0.036	21.607	0.018	0.018	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.007	-0.001	20.053	0.014	0.014	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.021	0.017	21.311	0.012	0.012	0.000	0.000	0.000	0.000
20	A	28	HIS	0	-0.004	-0.007	23.757	0.019	0.019	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.027	-0.015	25.319	0.010	0.010	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.001	0.003	22.422	0.008	0.008	0.000	0.000	0.000	0.000
23	A	31	LEU	0	-0.021	-0.013	26.805	0.009	0.009	0.000	0.000	0.000	0.000
24	A	32	TYR	0	-0.046	-0.023	29.436	0.008	0.008	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.032	-0.026	29.395	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.763	0.844	28.760	0.083	0.083	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.896	-0.939	31.826	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.026	0.005	30.034	0.002	0.002	0.000	0.000	0.000	0.000
29	A	37	TYR	0	0.022	0.002	30.805	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	38	PRO	0	0.007	0.013	35.093	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.074	0.006	36.046	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.023	-0.007	37.448	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	41	ILE	0	-0.024	0.003	34.097	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	PHE	0	-0.027	-0.009	30.472	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.019	-0.010	33.568	0.003	0.003	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.951	0.990	32.672	0.068	0.068	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.948	0.973	27.890	0.116	0.116	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.839	0.893	28.499	0.092	0.092	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.843	0.929	22.666	0.165	0.165	0.000	0.000	0.000	0.000
40	A	48	TYR	0	0.026	-0.021	18.516	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	ASN	0	0.021	0.011	22.552	0.010	0.010	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.024	0.033	24.219	0.012	0.012	0.000	0.000	0.000	0.000
43	A	51	PRO	0	-0.096	-0.060	27.064	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	52	VAL	0	0.040	0.025	25.322	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.019	0.006	28.735	0.005	0.005	0.000	0.000	0.000	0.000
46	A	54	MET	0	-0.026	-0.002	25.231	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.052	0.023	29.947	0.010	0.010	0.000	0.000	0.000	0.000
48	A	56	CYS	0	-0.059	-0.031	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	57	HIS	0	0.029	0.029	34.344	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.013	-0.010	33.209	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.907	-0.944	32.270	-0.096	-0.096	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.007	0.012	29.475	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	61	ASN	0	-0.022	-0.035	28.642	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	62	GLN	0	-0.046	-0.022	27.421	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.065	0.038	25.985	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.017	0.003	23.409	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	65	GLN	0	-0.020	-0.015	22.874	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	66	ASP	-1	-0.830	-0.912	22.385	-0.180	-0.180	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.015	-0.014	20.542	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.019	-0.016	17.742	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	69	HIS	0	-0.033	-0.019	17.592	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	70	CYS	0	-0.031	-0.002	18.244	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.029	0.014	14.261	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.901	0.944	13.836	0.240	0.240	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.021	0.007	12.358	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.003	0.015	11.726	-0.113	-0.113	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.005	0.000	9.040	-0.193	-0.193	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.863	-0.918	7.665	-0.902	-0.902	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.794	0.877	6.652	0.777	0.777	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.064	-0.025	2.782	-1.176	0.243	0.472	-0.639	-1.252	-0.006
71	A	79	ASP	-1	-0.718	-0.833	5.656	-1.170	-1.170	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.043	-0.020	8.453	0.180	0.180	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.898	-0.926	8.733	-0.289	-0.289	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.822	0.882	10.596	0.222	0.222	0.000	0.000	0.000	0.000
75	A	83	VAL	0	-0.003	0.014	13.474	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.012	-0.014	15.781	0.016	0.016	0.000	0.000	0.000	0.000
77	A	85	VAL	0	0.019	0.020	19.328	0.002	0.002	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.004	0.005	22.460	0.009	0.009	0.000	0.000	0.000	0.000
79	A	87	ILE	0	0.004	-0.003	25.182	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.017	0.012	28.750	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.691	-0.861	31.599	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.961	0.988	35.270	0.050	0.050	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.955	-0.974	38.154	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.005	-0.010	33.962	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.861	0.925	32.975	0.053	0.053	0.000	0.000	0.000	0.000
86	A	94	PRO	0	0.034	0.025	28.322	0.001	0.001	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.018	-0.010	30.443	0.007	0.007	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.719	-0.838	27.371	-0.082	-0.082	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.855	0.932	23.191	0.098	0.098	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.027	0.015	21.648	0.003	0.003	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.017	-0.001	16.757	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	100	PHE	0	0.022	-0.007	14.832	0.008	0.008	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.811	-0.882	11.928	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.011	0.000	7.257	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.009	0.007	6.613	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	104	GLN	0	0.034	0.021	2.327	-2.990	-1.793	5.266	-1.867	-4.596	-0.010
97	A	105	PRO	0	-0.038	0.003	4.044	-0.038	0.232	0.001	-0.044	-0.228	0.000
98	A	106	PRO	0	0.036	0.014	4.527	-0.395	-0.222	-0.001	-0.010	-0.162	0.000
99	A	107	LEU	0	0.031	0.016	6.102	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	108	LEU	0	-0.022	-0.011	7.811	0.083	0.083	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.021	-0.029	11.261	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.033	-0.008	6.848	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.025	0.006	11.028	0.011	0.011	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.065	-0.021	9.950	0.026	0.026	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.798	-0.898	12.660	-0.112	-0.112	0.000	0.000	0.000	0.000
106	A	114	SER	0	-0.047	-0.031	12.171	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.027	-0.034	7.946	0.012	0.012	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.004	-0.023	11.118	0.022	0.022	0.000	0.000	0.000	0.000
109	A	117	SER	0	-0.019	-0.005	13.599	0.028	0.028	0.000	0.000	0.000	0.000
110	A	118	HIS	0	-0.043	-0.019	15.607	0.021	0.021	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.017	0.025	14.404	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.883	-0.954	16.371	-0.149	-0.149	0.000	0.000	0.000	0.000
113	A	121	GLN	0	0.021	0.009	19.204	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.039	-0.015	13.016	0.005	0.005	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.011	0.012	13.872	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.028	0.009	17.536	0.009	0.009	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.013	-0.011	19.549	0.010	0.010	0.000	0.000	0.000	0.000
118	A	126	PHE	0	-0.022	-0.016	14.623	0.008	0.008	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.026	0.018	20.266	0.009	0.009	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.004	0.002	22.865	0.009	0.009	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.855	0.914	22.878	0.094	0.094	0.000	0.000	0.000	0.000
122	A	130	ILE	0	0.036	0.020	21.201	0.004	0.004	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.054	-0.047	25.333	0.006	0.006	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.036	0.000	28.222	0.005	0.005	0.000	0.000	0.000	0.000
125	A	133	CYS	0	-0.078	-0.027	26.620	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.823	-0.930	28.676	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.044	-0.012	32.218	0.004	0.004	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.127	-0.066	28.546	0.004	0.004	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.029	-0.006	27.408	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.868	-0.925	31.704	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.080	-0.041	33.935	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	140	ASN	0	-0.022	-0.017	31.025	0.003	0.003	0.000	0.000	0.000	0.000
133	A	141	PRO	0	0.005	-0.008	35.400	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.032	0.025	37.507	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.029	-0.031	38.898	0.002	0.002	0.000	0.000	0.000	0.000
136	A	144	CYS	0	-0.055	-0.006	33.365	0.000	0.000	0.000	0.000	0.000	0.000
137	A	145	THR	0	-0.010	0.001	32.831	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	PHE	0	-0.001	-0.021	25.401	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.042	0.033	25.286	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.013	-0.017	19.918	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	149	LEU	0	-0.001	0.018	20.508	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	150	VAL	0	-0.006	-0.019	14.907	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	151	HIS	0	0.031	0.029	15.075	0.004	0.004	0.000	0.000	0.000	0.000
144	A	152	THR	0	0.011	-0.020	12.415	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.788	0.879	6.136	0.793	0.793	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.849	-0.915	10.089	-0.446	-0.446	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.006	0.008	12.017	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.011	0.009	13.310	0.040	0.040	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.028	-0.041	15.334	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.821	0.882	8.867	0.820	0.820	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.016	-0.011	12.406	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	160	MET	0	0.029	0.006	15.497	0.014	0.014	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.880	-0.928	17.926	-0.257	-0.257	0.000	0.000	0.000	0.000
154	A	162	LYS	1	0.768	0.879	10.879	0.823	0.823	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.014	0.014	17.671	0.004	0.004	0.000	0.000	0.000	0.000
156	A	164	GLN	0	0.010	0.015	19.106	0.011	0.011	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.063	-0.032	19.634	0.019	0.019	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.024	-0.007	22.662	0.011	0.011	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.924	0.955	25.702	0.123	0.123	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.896	-0.955	29.024	-0.117	-0.117	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.031	-0.006	24.156	0.006	0.006	0.000	0.000	0.000	0.000
162	A	170	PRO	0	-0.036	-0.011	25.503	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	171	TRP	0	0.029	-0.009	20.263	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	172	ILE	0	-0.016	-0.018	24.511	0.006	0.006	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.046	-0.027	20.892	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	174	ALA	0	0.026	0.022	23.315	0.010	0.010	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.890	-0.957	25.112	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.908	-0.959	26.821	-0.082	-0.082	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.110	-0.062	28.255	0.008	0.008	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.855	-0.915	26.179	-0.112	-0.112	0.000	0.000	0.000	0.000
171	A	179	VAL	0	-0.039	-0.025	23.168	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	180	HIS	0	0.004	0.007	25.685	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	MET	0	-0.070	-0.025	27.410	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	182	HIS	0	0.009	0.000	30.001	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.836	-0.897	32.196	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.047	0.027	27.387	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.781	0.867	29.222	0.046	0.046	0.000	0.000	0.000	0.000
178	A	186	LEU	0	0.011	0.004	22.140	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.019	0.016	25.258	0.006	0.006	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.014	-0.015	21.385	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.027	0.009	21.375	0.006	0.006	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.884	0.946	17.618	0.136	0.136	0.000	0.000	0.000	0.000
183	A	191	THR	0	0.022	0.016	14.410	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	192	MET	0	-0.060	-0.011	10.287	0.030	0.030	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.035	-0.048	9.390	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	194	SER	0	0.005	0.001	8.902	0.020	0.020	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.822	-0.903	7.882	-0.324	-0.324	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.007	0.000	3.793	-0.323	-0.026	0.002	-0.036	-0.263	0.000
189	A	197	LEU	0	-0.001	-0.003	3.537	-0.906	-0.353	0.015	-0.260	-0.309	-0.002
190	A	198	LYS	1	0.955	0.992	6.161	0.239	0.239	0.000	0.000	0.000	0.000
191	A	199	MET	0	-0.021	0.000	8.864	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	200	GLN	0	-0.029	-0.039	11.456	0.050	0.050	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.006	0.023	14.760	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	202	TYR	0	-0.033	-0.032	17.198	0.015	0.015	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.031	0.023	20.566	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.811	-0.895	21.842	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.804	-0.918	25.355	-0.071	-0.071	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.767	0.853	29.090	0.066	0.066	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.020	-0.001	32.053	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	HIS	0	-0.073	-0.033	34.564	0.006	0.006	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.872	0.956	31.468	0.069	0.069	0.000	0.000	0.000	0.000

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