FMO DATABASE

FMODB ID: YVVL2

Calculation Name: 2J5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J5U

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y6Y4

Base Structure: X-ray

Registration Date: 2023-09-21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2197543.217558
FMO2-HF: Nuclear repulsion	2117696.394337
FMO2-HF: Total energy	-79846.823221
FMO2-MP2: Total energy	-80081.073324

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:74:THR)

Summations of interaction energy for fragment #1(A:74: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.
-14.826	-12.008	13.456	-6.806	-9.468	-0.023

Interaction energy analysis for fragmet #1(A:74:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.026

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	76	ASN	0	-0.029	-0.034	3.223	-2.517	0.332	0.008	-1.261	-1.596	0.002
4	A	77	GLN	0	-0.021	0.014	2.070	-12.541	-12.983	11.879	-5.095	-6.342	-0.026
5	A	78	HIS	0	0.050	0.012	2.247	-0.723	-0.312	1.569	-0.450	-1.530	0.001
6	A	79	LEU	0	0.011	0.016	5.494	0.307	0.307	0.000	0.000	0.000	0.000
7	A	80	LYS	1	0.883	0.932	7.216	0.497	0.497	0.000	0.000	0.000	0.000
8	A	81	GLU	-1	-0.768	-0.867	8.710	-0.718	-0.718	0.000	0.000	0.000	0.000
9	A	82	ARG	1	0.832	0.913	6.738	0.974	0.974	0.000	0.000	0.000	0.000
10	A	83	LEU	0	0.001	-0.004	10.824	0.047	0.047	0.000	0.000	0.000	0.000
11	A	84	GLU	-1	-0.931	-0.960	12.713	0.011	0.011	0.000	0.000	0.000	0.000
12	A	85	GLU	-1	-0.945	-0.982	13.963	-0.278	-0.278	0.000	0.000	0.000	0.000
13	A	86	LEU	0	-0.087	-0.027	14.260	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	87	ALA	0	0.062	0.025	16.175	0.019	0.019	0.000	0.000	0.000	0.000
15	A	88	GLN	0	-0.033	-0.006	18.366	0.028	0.028	0.000	0.000	0.000	0.000
16	A	89	LEU	0	-0.009	-0.006	18.178	0.012	0.012	0.000	0.000	0.000	0.000
17	A	90	GLU	-1	-0.962	-0.982	19.687	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	91	SER	0	-0.038	-0.025	22.271	0.014	0.014	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.868	-0.925	23.881	-0.115	-0.115	0.000	0.000	0.000	0.000
20	A	93	VAL	0	-0.035	-0.033	24.358	0.008	0.008	0.000	0.000	0.000	0.000
21	A	94	ALA	0	-0.054	-0.023	26.543	0.008	0.008	0.000	0.000	0.000	0.000
22	A	95	ASP	-1	-0.852	-0.911	28.555	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	96	LEU	0	0.012	0.009	28.231	0.004	0.004	0.000	0.000	0.000	0.000
24	A	97	LYS	1	0.847	0.915	27.340	0.100	0.100	0.000	0.000	0.000	0.000
25	A	98	LYS	1	0.836	0.914	31.927	0.047	0.047	0.000	0.000	0.000	0.000
26	A	99	GLU	-1	-0.903	-0.947	34.366	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	100	ASN	0	-0.052	-0.046	34.670	0.002	0.002	0.000	0.000	0.000	0.000
28	A	101	LYS	1	0.808	0.894	36.295	0.046	0.046	0.000	0.000	0.000	0.000
29	A	102	ASP	-1	-0.769	-0.878	38.029	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	103	LEU	0	-0.012	0.001	38.457	0.003	0.003	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.811	0.905	36.852	0.063	0.063	0.000	0.000	0.000	0.000
32	A	105	GLU	-1	-0.805	-0.887	42.177	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	106	SER	0	-0.103	-0.042	44.213	0.003	0.003	0.000	0.000	0.000	0.000
34	A	107	LEU	0	-0.087	-0.035	44.097	0.002	0.002	0.000	0.000	0.000	0.000
35	A	108	ASP	-1	-0.898	-0.949	46.536	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	109	ILE	0	-0.100	-0.048	42.296	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	110	THR	0	0.043	0.019	43.439	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	111	ASP	-1	-0.945	-0.971	40.973	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	112	SER	0	-0.031	-0.037	38.181	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	113	ILE	0	-0.011	-0.027	36.816	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	114	ARG	1	0.915	0.946	29.449	0.090	0.090	0.000	0.000	0.000	0.000
42	A	115	ASP	-1	-0.801	-0.861	33.830	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	116	TYR	0	0.027	-0.009	28.464	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	117	ASP	-1	-0.830	-0.881	34.457	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	118	PRO	0	-0.038	-0.020	30.333	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	119	LEU	0	0.007	0.008	32.042	0.005	0.005	0.000	0.000	0.000	0.000
47	A	120	ASN	0	-0.012	-0.006	27.475	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	121	ALA	0	-0.031	-0.020	28.909	0.008	0.008	0.000	0.000	0.000	0.000
49	A	122	SER	0	0.036	0.011	27.368	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	123	VAL	0	-0.035	-0.013	27.210	0.008	0.008	0.000	0.000	0.000	0.000
51	A	124	ILE	0	-0.029	-0.028	29.449	0.000	0.000	0.000	0.000	0.000	0.000
52	A	125	SER	0	-0.039	-0.018	31.970	0.004	0.004	0.000	0.000	0.000	0.000
53	A	126	ARG	1	0.838	0.906	25.119	0.114	0.114	0.000	0.000	0.000	0.000
54	A	127	ASN	0	0.039	0.042	31.824	0.001	0.001	0.000	0.000	0.000	0.000
55	A	128	PRO	0	0.052	0.012	31.061	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	129	THR	0	-0.062	-0.044	32.292	0.000	0.000	0.000	0.000	0.000	0.000
57	A	130	ASN	0	0.010	0.000	34.469	0.001	0.001	0.000	0.000	0.000	0.000
58	A	131	TRP	0	0.006	0.028	25.384	0.003	0.003	0.000	0.000	0.000	0.000
59	A	132	ASN	0	0.025	0.006	27.604	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	133	ASP	-1	-0.784	-0.866	30.068	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	134	GLN	0	-0.033	-0.026	32.760	0.001	0.001	0.000	0.000	0.000	0.000
62	A	135	VAL	0	0.013	0.015	28.546	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.901	-0.936	32.033	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	137	ILE	0	-0.009	0.000	30.676	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	138	ASP	-1	-0.786	-0.895	32.615	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.826	0.919	33.359	0.068	0.068	0.000	0.000	0.000	0.000
67	A	140	GLY	0	0.008	-0.014	36.302	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	141	SER	0	0.010	0.012	39.508	0.001	0.001	0.000	0.000	0.000	0.000
69	A	142	SER	0	-0.105	-0.041	42.192	0.001	0.001	0.000	0.000	0.000	0.000
70	A	143	ASP	-1	-0.856	-0.934	38.108	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	144	GLY	0	-0.009	-0.007	39.124	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	145	VAL	0	-0.031	-0.009	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	146	LYS	1	0.946	0.944	39.021	0.049	0.049	0.000	0.000	0.000	0.000
74	A	147	PRO	0	0.004	-0.011	39.240	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.858	-0.957	38.459	-0.060	-0.060	0.000	0.000	0.000	0.000
76	A	149	MET	0	-0.051	0.022	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	150	ALA	0	0.021	0.013	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	151	VAL	0	0.011	0.001	28.823	0.002	0.002	0.000	0.000	0.000	0.000
79	A	152	THR	0	-0.036	-0.030	25.805	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	153	THR	0	0.061	0.040	21.578	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	154	PRO	0	0.042	0.002	18.854	0.002	0.002	0.000	0.000	0.000	0.000
82	A	155	SER	0	-0.008	0.002	17.219	0.005	0.005	0.000	0.000	0.000	0.000
83	A	156	GLY	0	0.005	-0.006	19.309	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	157	LEU	0	-0.032	-0.015	22.814	0.006	0.006	0.000	0.000	0.000	0.000
85	A	158	ILE	0	0.016	-0.006	24.287	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	159	GLY	0	0.036	0.009	26.942	0.004	0.004	0.000	0.000	0.000	0.000
87	A	160	LYS	1	0.839	0.938	30.729	0.072	0.072	0.000	0.000	0.000	0.000
88	A	161	VAL	0	0.011	0.015	34.078	0.001	0.001	0.000	0.000	0.000	0.000
89	A	162	THR	0	-0.002	0.003	36.414	0.002	0.002	0.000	0.000	0.000	0.000
90	A	163	THR	0	0.023	0.008	39.217	0.003	0.003	0.000	0.000	0.000	0.000
91	A	164	THR	0	-0.056	-0.027	39.787	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	165	GLY	0	0.069	0.047	41.428	0.003	0.003	0.000	0.000	0.000	0.000
93	A	166	ALA	0	-0.030	-0.040	42.780	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	167	LYS	1	0.926	0.928	40.414	0.040	0.040	0.000	0.000	0.000	0.000
95	A	168	SER	0	-0.008	0.040	37.552	0.000	0.000	0.000	0.000	0.000	0.000
96	A	169	ALA	0	0.028	-0.003	36.754	0.003	0.003	0.000	0.000	0.000	0.000
97	A	170	THR	0	0.024	0.031	35.984	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	171	VAL	0	-0.005	-0.005	31.014	0.001	0.001	0.000	0.000	0.000	0.000
99	A	172	GLU	-1	-0.842	-0.898	33.315	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	173	LEU	0	0.000	-0.004	28.000	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.015	-0.027	26.913	0.005	0.005	0.000	0.000	0.000	0.000
102	A	175	THR	0	-0.094	-0.064	26.235	0.001	0.001	0.000	0.000	0.000	0.000
103	A	176	SER	0	-0.070	-0.040	29.413	0.004	0.004	0.000	0.000	0.000	0.000
104	A	177	SER	0	-0.048	-0.038	33.002	0.001	0.001	0.000	0.000	0.000	0.000
105	A	178	ASP	-1	-0.840	-0.904	35.545	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	179	VAL	0	0.041	0.006	37.625	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	180	LYS	1	0.841	0.917	39.355	0.053	0.053	0.000	0.000	0.000	0.000
108	A	181	ASN	0	-0.021	0.005	33.582	0.002	0.002	0.000	0.000	0.000	0.000
109	A	182	ARG	1	0.856	0.909	35.804	0.058	0.058	0.000	0.000	0.000	0.000
110	A	183	VAL	0	0.018	0.010	31.859	0.000	0.000	0.000	0.000	0.000	0.000
111	A	184	SER	0	-0.019	0.007	34.939	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	185	ALA	0	0.000	-0.003	31.535	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	186	LYS	1	0.885	0.933	32.053	0.096	0.096	0.000	0.000	0.000	0.000
114	A	187	VAL	0	0.019	0.024	29.299	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	188	GLN	0	-0.023	-0.021	26.519	0.000	0.000	0.000	0.000	0.000	0.000
116	A	189	GLY	0	0.066	0.019	29.187	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	190	LYS	1	0.911	0.961	31.066	0.083	0.083	0.000	0.000	0.000	0.000
118	A	191	GLU	-1	-0.902	-0.941	33.330	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	192	ASN	0	-0.031	-0.012	33.202	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	193	ALA	0	0.071	0.047	34.292	0.005	0.005	0.000	0.000	0.000	0.000
121	A	194	PHE	0	-0.039	-0.041	34.799	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	195	GLY	0	0.073	0.041	36.107	0.002	0.002	0.000	0.000	0.000	0.000
123	A	196	ILE	0	-0.058	-0.024	36.332	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	197	ILE	0	0.000	0.008	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	198	ASN	0	-0.063	-0.072	33.633	0.005	0.005	0.000	0.000	0.000	0.000
126	A	199	GLY	0	0.093	0.069	34.015	0.003	0.003	0.000	0.000	0.000	0.000
127	A	200	TYR	0	0.000	0.003	24.889	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	201	ASP	-1	-0.800	-0.852	29.462	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	202	SER	0	0.007	-0.017	28.016	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	203	ASP	-1	-0.906	-0.945	26.744	-0.087	-0.087	0.000	0.000	0.000	0.000
131	A	204	THR	0	-0.114	-0.100	25.529	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	205	LYS	1	0.865	0.945	21.950	0.125	0.125	0.000	0.000	0.000	0.000
133	A	206	LEU	0	-0.048	-0.024	23.684	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	207	LEU	0	0.011	-0.002	26.615	0.008	0.008	0.000	0.000	0.000	0.000
135	A	208	GLU	-1	-0.835	-0.899	28.954	-0.078	-0.078	0.000	0.000	0.000	0.000
136	A	209	LEU	0	-0.046	-0.023	30.992	0.002	0.002	0.000	0.000	0.000	0.000
137	A	210	LYS	1	0.872	0.912	33.044	0.073	0.073	0.000	0.000	0.000	0.000
138	A	211	GLN	0	-0.025	-0.028	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	212	LEU	0	0.005	0.033	32.995	0.000	0.000	0.000	0.000	0.000	0.000
140	A	213	PRO	0	0.036	-0.001	37.641	0.002	0.002	0.000	0.000	0.000	0.000
141	A	214	TYR	0	0.037	0.004	39.020	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	215	ASP	-1	-0.926	-0.942	40.759	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	216	MET	0	-0.003	0.022	35.983	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	217	LYS	1	0.949	0.975	34.330	0.069	0.069	0.000	0.000	0.000	0.000
145	A	218	PHE	0	0.027	0.007	30.733	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	219	LYS	1	0.924	0.956	26.148	0.114	0.114	0.000	0.000	0.000	0.000
147	A	220	LYS	1	0.848	0.910	20.289	0.169	0.169	0.000	0.000	0.000	0.000
148	A	221	GLY	0	0.013	-0.007	22.047	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	222	GLN	0	-0.033	-0.014	22.899	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	223	LYS	1	0.989	0.996	19.897	0.206	0.206	0.000	0.000	0.000	0.000
151	A	224	VAL	0	0.020	0.015	25.092	0.013	0.013	0.000	0.000	0.000	0.000
152	A	225	VAL	0	-0.020	-0.012	26.608	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	226	THR	0	0.059	0.033	28.861	0.005	0.005	0.000	0.000	0.000	0.000
154	A	227	SER	0	-0.002	-0.009	31.837	0.001	0.001	0.000	0.000	0.000	0.000
155	A	228	GLY	0	0.032	0.024	35.104	0.003	0.003	0.000	0.000	0.000	0.000
156	A	229	LEU	0	-0.005	-0.024	37.051	0.004	0.004	0.000	0.000	0.000	0.000
157	A	230	GLY	0	0.033	0.039	38.873	0.003	0.003	0.000	0.000	0.000	0.000
158	A	231	GLY	0	-0.043	-0.027	40.467	0.002	0.002	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.898	0.958	38.136	0.060	0.060	0.000	0.000	0.000	0.000
160	A	233	PHE	0	-0.015	-0.001	33.211	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	234	PRO	0	0.068	0.055	32.501	0.003	0.003	0.000	0.000	0.000	0.000
162	A	235	ALA	0	-0.019	-0.016	33.415	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	236	GLY	0	-0.091	-0.059	30.041	0.000	0.000	0.000	0.000	0.000	0.000
164	A	237	ILE	0	0.018	0.020	26.883	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.011	-0.008	19.963	0.005	0.005	0.000	0.000	0.000	0.000
166	A	239	ILE	0	0.023	0.007	25.092	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	240	GLY	0	0.067	0.023	22.508	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	241	THR	0	-0.077	-0.018	20.781	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	242	ILE	0	0.007	0.019	23.214	0.003	0.003	0.000	0.000	0.000	0.000
170	A	243	GLU	-1	-0.838	-0.909	21.566	-0.185	-0.185	0.000	0.000	0.000	0.000
171	A	244	LYS	1	0.843	0.917	24.784	0.090	0.090	0.000	0.000	0.000	0.000
172	A	245	VAL	0	-0.015	-0.017	28.086	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	246	GLU	-1	-0.852	-0.906	31.607	-0.074	-0.074	0.000	0.000	0.000	0.000
174	A	247	THR	0	0.020	0.007	35.045	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	248	ASP	-1	-0.816	-0.899	38.753	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	249	LYS	1	0.971	0.960	40.836	0.048	0.048	0.000	0.000	0.000	0.000
177	A	250	MET	0	-0.048	-0.019	43.964	0.002	0.002	0.000	0.000	0.000	0.000
178	A	251	GLY	0	0.029	0.029	43.900	0.002	0.002	0.000	0.000	0.000	0.000
179	A	252	LEU	0	-0.051	-0.026	44.753	0.001	0.001	0.000	0.000	0.000	0.000
180	A	253	SER	0	-0.095	-0.036	40.641	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	254	GLN	0	-0.056	-0.056	36.115	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	255	THR	0	-0.017	-0.011	34.021	0.001	0.001	0.000	0.000	0.000	0.000
183	A	256	ALA	0	-0.031	-0.009	30.002	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	257	PHE	0	0.035	0.015	28.413	0.000	0.000	0.000	0.000	0.000	0.000
185	A	258	ILE	0	0.001	-0.028	25.174	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	259	LYS	1	1.007	1.013	16.040	0.279	0.279	0.000	0.000	0.000	0.000
187	A	260	PRO	0	-0.005	0.003	22.079	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	261	GLY	0	-0.015	-0.016	19.382	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	262	ALA	0	-0.028	0.006	18.530	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	263	ASP	-1	-0.850	-0.935	17.824	-0.211	-0.211	0.000	0.000	0.000	0.000
191	A	264	MET	0	-0.047	-0.019	19.822	0.007	0.007	0.000	0.000	0.000	0.000
192	A	265	TYR	0	-0.023	0.003	20.815	0.022	0.022	0.000	0.000	0.000	0.000
193	A	266	ASP	-1	-0.923	-0.964	19.950	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	267	LEU	0	-0.041	-0.003	21.251	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	268	ASN	0	0.029	0.007	22.533	0.019	0.019	0.000	0.000	0.000	0.000
196	A	269	HIS	0	0.022	0.015	22.301	0.014	0.014	0.000	0.000	0.000	0.000
197	A	270	VAL	0	-0.010	-0.014	23.924	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	271	THR	0	-0.013	-0.012	26.400	0.005	0.005	0.000	0.000	0.000	0.000
199	A	272	VAL	0	-0.008	0.003	28.514	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	273	LEU	0	-0.042	-0.024	29.263	0.003	0.003	0.000	0.000	0.000	0.000
201	A	274	LYS	1	0.890	0.938	33.226	0.054	0.054	0.000	0.000	0.000	0.000
202	A	275	ARG	1	0.762	0.858	36.484	0.058	0.058	0.000	0.000	0.000	0.000
203	A	276	SER	0	-0.010	-0.007	37.887	0.002	0.002	0.000	0.000	0.000	0.000
204	A	277	ALA	0	-0.008	0.010	39.637	0.003	0.003	0.000	0.000	0.000	0.000
205	A	278	GLU	-1	-0.799	-0.893	41.609	-0.043	-0.043	0.000	0.000	0.000	0.000
206	A	279	ALA	0	-0.050	-0.014	43.658	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	280	GLY	0	-0.019	-0.006	44.042	0.002	0.002	0.000	0.000	0.000	0.000
208	A	281	THR	0	0.041	-0.003	45.635	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	282	THR	0	-0.073	-0.032	46.432	0.001	0.001	0.000	0.000	0.000	0.000
210	A	283	ASP	-1	-0.832	-0.880	42.975	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:THR)