FMO DATABASE

FMODB ID: 2296R

Calculation Name: 3L8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L8I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUL8

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2144613.61832
FMO2-HF: Nuclear repulsion	2064423.114368
FMO2-HF: Total energy	-80190.503952
FMO2-MP2: Total energy	-80425.624467

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:15:THR)

Summations of interaction energy for fragment #1(A:15:THR)

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.
-0.918	1.149	-0.02	-1.109	-0.938	0.004

Interaction energy analysis for fragmet #1(A:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.009

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	17	MET	0	0.034	0.005	3.827	1.145	3.212	-0.020	-1.109	-0.938	0.004
4	A	18	VAL	0	0.021	0.010	5.999	-0.596	-0.596	0.000	0.000	0.000	0.000
5	A	19	SER	0	0.023	-0.012	7.502	-0.236	-0.236	0.000	0.000	0.000	0.000
6	A	20	MET	0	-0.048	-0.023	9.270	-0.254	-0.254	0.000	0.000	0.000	0.000
7	A	21	PRO	0	0.047	0.022	10.900	-0.160	-0.160	0.000	0.000	0.000	0.000
8	A	22	LEU	0	0.031	0.028	12.253	-0.150	-0.150	0.000	0.000	0.000	0.000
9	A	23	TYR	0	-0.029	-0.034	10.188	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	24	ALA	0	-0.024	-0.014	14.559	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	25	VAL	0	0.001	0.005	16.217	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	26	MET	0	0.005	0.004	17.649	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	27	TYR	0	-0.010	-0.004	15.497	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	28	PRO	0	0.006	0.021	18.676	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	29	VAL	0	0.037	0.025	21.731	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	30	PHE	0	-0.011	-0.026	20.797	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	31	ASN	0	-0.017	-0.024	20.894	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.954	-0.968	24.785	0.311	0.311	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.026	-0.008	26.867	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	34	GLU	-1	-0.817	-0.895	26.101	0.296	0.296	0.000	0.000	0.000	0.000
21	A	35	ARG	1	0.896	0.933	29.821	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.026	0.011	32.495	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	37	ASN	0	0.030	0.007	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.064	0.050	28.876	0.013	0.013	0.000	0.000	0.000	0.000
25	A	39	SER	0	-0.013	-0.005	28.866	0.016	0.016	0.000	0.000	0.000	0.000
26	A	40	ALA	0	0.046	0.028	28.591	0.014	0.014	0.000	0.000	0.000	0.000
27	A	41	ALA	0	0.053	0.030	26.226	0.020	0.020	0.000	0.000	0.000	0.000
28	A	42	GLN	0	-0.030	-0.025	24.539	0.028	0.028	0.000	0.000	0.000	0.000
29	A	43	THR	0	-0.029	-0.035	23.848	0.024	0.024	0.000	0.000	0.000	0.000
30	A	44	LEU	0	-0.001	-0.001	23.850	0.011	0.011	0.000	0.000	0.000	0.000
31	A	45	ARG	1	0.823	0.904	20.261	-0.364	-0.364	0.000	0.000	0.000	0.000
32	A	46	ALA	0	-0.024	-0.007	19.149	0.059	0.059	0.000	0.000	0.000	0.000
33	A	47	ALA	0	-0.007	0.004	19.378	0.027	0.027	0.000	0.000	0.000	0.000
34	A	48	PHE	0	0.050	0.004	17.386	0.013	0.013	0.000	0.000	0.000	0.000
35	A	49	ILE	0	-0.030	-0.005	14.225	0.082	0.082	0.000	0.000	0.000	0.000
36	A	50	LYS	1	0.799	0.893	14.357	-0.279	-0.279	0.000	0.000	0.000	0.000
37	A	51	ALA	0	0.033	0.014	15.546	0.013	0.013	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.725	-0.820	10.771	1.308	1.308	0.000	0.000	0.000	0.000
39	A	53	LYS	1	0.898	0.947	10.666	-0.657	-0.657	0.000	0.000	0.000	0.000
40	A	54	GLU	-1	-0.859	-0.911	11.132	0.398	0.398	0.000	0.000	0.000	0.000
41	A	55	ASN	0	-0.075	-0.032	12.856	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.020	0.009	7.636	0.042	0.042	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.027	0.012	9.809	-0.136	-0.136	0.000	0.000	0.000	0.000
44	A	58	LEU	0	-0.006	0.004	11.688	-0.144	-0.144	0.000	0.000	0.000	0.000
45	A	59	THR	0	-0.014	-0.050	14.248	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	60	GLN	0	0.012	0.008	13.660	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	61	ASP	-1	-0.819	-0.906	15.535	0.320	0.320	0.000	0.000	0.000	0.000
48	A	62	ILE	0	-0.064	-0.032	17.917	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.016	0.003	17.068	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	64	MET	0	-0.025	-0.015	18.848	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	65	LYS	1	0.902	0.950	20.519	-0.366	-0.366	0.000	0.000	0.000	0.000
52	A	66	ILE	0	-0.037	-0.013	23.056	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	67	LEU	0	-0.041	-0.025	22.235	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	68	GLU	-1	-0.911	-0.957	24.050	0.217	0.217	0.000	0.000	0.000	0.000
55	A	69	LYS	1	0.891	0.957	27.534	-0.200	-0.200	0.000	0.000	0.000	0.000
56	A	70	LYS	1	0.964	0.990	29.801	-0.184	-0.184	0.000	0.000	0.000	0.000
57	A	71	SER	0	0.020	-0.009	31.311	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	72	VAL	0	0.034	0.029	33.477	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.859	-0.927	31.397	0.179	0.179	0.000	0.000	0.000	0.000
60	A	74	VAL	0	-0.070	-0.036	34.082	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	75	ASN	0	0.004	0.003	36.470	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	76	PHE	0	0.024	0.011	35.966	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.017	-0.024	35.964	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.904	-0.942	38.589	0.102	0.102	0.000	0.000	0.000	0.000
65	A	79	SER	0	-0.023	-0.019	41.589	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	80	LEU	0	-0.013	-0.008	38.394	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	81	LEU	0	-0.076	-0.017	42.400	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.754	0.825	44.060	-0.098	-0.098	0.000	0.000	0.000	0.000
69	A	83	MET	0	-0.008	0.009	43.739	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	84	ALA	0	-0.005	-0.001	45.018	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	85	ALA	0	-0.034	-0.021	47.075	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.938	-0.983	50.606	0.075	0.075	0.000	0.000	0.000	0.000
73	A	87	ASP	-1	-0.835	-0.904	51.006	0.083	0.083	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.109	-0.076	52.858	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	89	GLU	-1	-0.928	-0.962	55.957	0.067	0.067	0.000	0.000	0.000	0.000
76	A	90	GLU	-1	-0.890	-0.912	50.830	0.088	0.088	0.000	0.000	0.000	0.000
77	A	91	TYR	0	-0.123	-0.080	49.012	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	92	MET	0	0.043	0.010	54.836	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	93	ILE	0	-0.101	-0.044	58.401	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	94	GLU	-1	-0.833	-0.918	60.768	0.061	0.061	0.000	0.000	0.000	0.000
81	A	95	ARG	1	0.803	0.908	63.961	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	96	PRO	0	0.083	0.029	66.102	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	GLU	-1	-0.876	-0.923	67.381	0.050	0.050	0.000	0.000	0.000	0.000
84	A	98	PRO	0	0.056	0.026	67.168	0.002	0.002	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.793	-0.906	64.847	0.051	0.051	0.000	0.000	0.000	0.000
86	A	100	PHE	0	0.031	0.006	61.128	0.002	0.002	0.000	0.000	0.000	0.000
87	A	101	GLN	0	0.032	0.014	62.464	0.001	0.001	0.000	0.000	0.000	0.000
88	A	102	ASP	-1	-0.779	-0.855	63.443	0.058	0.058	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.002	-0.003	56.846	0.002	0.002	0.000	0.000	0.000	0.000
90	A	104	ASN	0	-0.017	-0.026	58.579	0.004	0.004	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.920	-0.959	58.558	0.057	0.057	0.000	0.000	0.000	0.000
92	A	106	LYS	1	0.830	0.916	58.462	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	107	ALA	0	-0.009	0.000	54.687	0.002	0.002	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.957	0.976	54.473	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.027	0.019	55.223	0.002	0.002	0.000	0.000	0.000	0.000
96	A	110	LEU	0	0.003	-0.001	50.986	0.001	0.001	0.000	0.000	0.000	0.000
97	A	111	LYS	1	0.893	0.946	50.518	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	112	GLN	0	0.011	0.009	50.779	0.001	0.001	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.013	0.014	52.143	0.001	0.001	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.010	-0.021	46.992	0.002	0.002	0.000	0.000	0.000	0.000
101	A	115	SER	0	-0.041	-0.035	47.424	0.003	0.003	0.000	0.000	0.000	0.000
102	A	116	LYS	1	0.935	0.962	48.183	-0.070	-0.070	0.000	0.000	0.000	0.000
103	A	117	ILE	0	-0.009	0.004	44.764	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	118	PRO	0	-0.019	-0.020	43.903	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.829	-0.872	45.475	0.085	0.085	0.000	0.000	0.000	0.000
106	A	120	GLU	-1	-0.888	-0.933	48.251	0.067	0.067	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.069	-0.026	42.464	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	122	ASN	0	-0.054	-0.036	43.640	0.002	0.002	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.823	-0.899	46.319	0.061	0.061	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.928	0.947	42.971	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.013	0.007	49.960	0.001	0.001	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.963	0.980	53.148	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	127	PHE	0	0.051	0.044	45.392	0.002	0.002	0.000	0.000	0.000	0.000
114	A	128	LEU	0	-0.035	-0.034	49.943	0.002	0.002	0.000	0.000	0.000	0.000
115	A	129	GLN	0	-0.114	-0.056	52.243	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	130	THR	0	0.071	0.010	50.669	0.000	0.000	0.000	0.000	0.000	0.000
117	A	131	ILE	0	-0.021	-0.006	47.401	0.001	0.001	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.908	0.966	51.096	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	133	ASP	-1	-0.801	-0.889	54.606	0.062	0.062	0.000	0.000	0.000	0.000
120	A	134	ILE	0	-0.019	-0.009	48.771	0.000	0.000	0.000	0.000	0.000	0.000
121	A	135	ALA	0	-0.031	-0.013	52.273	0.000	0.000	0.000	0.000	0.000	0.000
122	A	136	SER	0	0.010	0.008	53.288	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	137	ALA	0	0.052	0.036	54.329	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	138	ILE	0	-0.033	-0.027	49.372	0.000	0.000	0.000	0.000	0.000	0.000
125	A	139	LYS	1	0.791	0.906	53.627	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	140	GLU	-1	-0.846	-0.945	56.508	0.058	0.058	0.000	0.000	0.000	0.000
127	A	141	LEU	0	-0.023	-0.001	52.959	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.012	-0.021	52.767	0.000	0.000	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.900	-0.952	56.572	0.059	0.059	0.000	0.000	0.000	0.000
130	A	144	THR	0	-0.048	-0.043	59.090	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.025	-0.005	55.130	0.000	0.000	0.000	0.000	0.000	0.000
132	A	146	ASN	0	-0.023	-0.039	57.696	0.001	0.001	0.000	0.000	0.000	0.000
133	A	147	ASN	0	-0.035	-0.016	60.382	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	148	VAL	0	0.046	0.041	60.311	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	149	PHE	0	0.014	0.004	56.106	0.000	0.000	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.783	0.865	61.902	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.839	0.937	64.717	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	152	TYR	0	-0.014	-0.004	59.372	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	GLN	0	0.074	0.038	63.830	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	TYR	0	0.048	0.003	62.919	0.002	0.002	0.000	0.000	0.000	0.000
141	A	155	GLN	0	-0.052	-0.023	62.030	0.001	0.001	0.000	0.000	0.000	0.000
142	A	156	ASN	0	-0.064	-0.033	59.752	0.001	0.001	0.000	0.000	0.000	0.000
143	A	157	ARG	1	0.979	0.989	58.230	-0.058	-0.058	0.000	0.000	0.000	0.000
144	A	158	ARG	1	0.941	0.979	51.567	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	159	ALA	0	0.046	0.022	52.073	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	LEU	0	0.032	0.033	52.315	0.003	0.003	0.000	0.000	0.000	0.000
147	A	161	GLU	-1	-0.814	-0.910	53.509	0.077	0.077	0.000	0.000	0.000	0.000
148	A	162	HIS	0	-0.038	-0.016	45.427	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	163	GLN	0	0.020	0.004	47.551	0.007	0.007	0.000	0.000	0.000	0.000
150	A	164	LYS	1	0.864	0.936	49.448	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	165	LYS	1	0.902	0.953	48.140	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.776	-0.868	43.542	0.122	0.122	0.000	0.000	0.000	0.000
153	A	167	PHE	0	0.082	0.038	45.519	0.004	0.004	0.000	0.000	0.000	0.000
154	A	168	VAL	0	0.018	0.007	47.217	0.001	0.001	0.000	0.000	0.000	0.000
155	A	169	LYS	1	0.786	0.876	42.433	-0.119	-0.119	0.000	0.000	0.000	0.000
156	A	170	TYR	0	0.028	0.007	39.838	0.006	0.006	0.000	0.000	0.000	0.000
157	A	171	SER	0	0.011	0.022	43.723	0.001	0.001	0.000	0.000	0.000	0.000
158	A	172	LYS	1	0.919	0.949	44.309	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	173	SER	0	0.035	0.019	39.460	0.003	0.003	0.000	0.000	0.000	0.000
160	A	174	PHE	0	0.022	0.031	41.115	0.003	0.003	0.000	0.000	0.000	0.000
161	A	175	SER	0	-0.006	-0.012	43.128	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	176	ASP	-1	-0.869	-0.934	40.280	0.108	0.108	0.000	0.000	0.000	0.000
163	A	177	THR	0	-0.058	-0.053	38.188	0.007	0.007	0.000	0.000	0.000	0.000
164	A	178	LEU	0	0.015	0.016	40.126	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	LYS	1	0.834	0.911	41.720	-0.100	-0.100	0.000	0.000	0.000	0.000
166	A	180	THR	0	-0.003	-0.007	36.641	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	181	TYR	0	0.039	0.040	38.244	0.001	0.001	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.029	-0.025	39.965	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	LYS	1	0.905	0.962	38.224	-0.103	-0.103	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.853	-0.911	34.090	0.159	0.159	0.000	0.000	0.000	0.000
171	A	185	GLY	0	0.030	0.026	36.603	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	186	LYS	1	0.799	0.877	30.955	-0.175	-0.175	0.000	0.000	0.000	0.000
173	A	187	ALA	0	0.056	0.021	36.255	0.003	0.003	0.000	0.000	0.000	0.000
174	A	188	ILE	0	0.047	0.023	32.254	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	189	ASN	0	0.005	0.008	34.307	0.007	0.007	0.000	0.000	0.000	0.000
176	A	190	VAL	0	0.033	0.014	36.653	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	191	PHE	0	0.054	0.025	39.077	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	192	VAL	0	0.029	0.007	34.989	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	193	SER	0	-0.059	-0.037	38.357	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	194	ALA	0	0.036	0.014	40.210	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	195	ASN	0	0.035	0.032	39.866	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	196	ARG	1	0.934	0.962	33.765	-0.178	-0.178	0.000	0.000	0.000	0.000
183	A	197	LEU	0	-0.017	-0.005	41.783	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	198	ILE	0	0.033	0.016	45.072	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	199	HIS	0	0.004	0.004	43.365	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	200	GLN	0	0.012	-0.004	42.559	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	201	THR	0	-0.043	-0.014	46.595	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	202	ASN	0	0.083	0.043	47.464	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	203	LEU	0	0.038	0.028	44.474	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	204	ILE	0	-0.068	-0.017	49.110	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	205	LEU	0	0.049	0.025	52.000	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	206	GLN	0	0.051	0.040	49.068	0.000	0.000	0.000	0.000	0.000	0.000
193	A	207	THR	0	-0.052	-0.022	51.025	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	208	PHE	0	-0.016	-0.032	53.332	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.864	0.946	56.101	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	210	THR	0	-0.056	-0.036	54.094	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	211	VAL	0	-0.075	-0.033	55.766	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	ALA	0	-0.030	0.005	58.346	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:THR)