FMO DATABASE

FMODB ID: GNJ41

Calculation Name: 3HGT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGT

Chain ID: A

ChEMBL ID:

UniProt ID: Q06623

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	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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4321216.047188
FMO2-HF: Nuclear repulsion	4204267.750214
FMO2-HF: Total energy	-116948.296974
FMO2-MP2: Total energy	-117287.268851

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:27:THR)

Summations of interaction energy for fragment #1(A:27: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.
-16.008	-13.343	16.844	-7.658	-11.848	0.007

Interaction energy analysis for fragmet #1(A:27:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.019

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	29	GLY	0	0.014	0.020	3.199	-1.935	1.112	0.014	-1.521	-1.538	0.004
4	A	30	ASP	-1	-0.875	-0.928	4.866	0.752	0.752	0.000	0.000	0.000	0.000
5	A	31	TYR	0	0.052	0.035	2.071	-6.494	-5.992	7.024	-2.772	-4.754	-0.012
6	A	32	TRP	0	-0.026	-0.028	6.455	-0.839	-0.839	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.060	0.025	9.444	0.397	0.397	0.000	0.000	0.000	0.000
8	A	34	PRO	0	0.009	0.018	11.606	-0.210	-0.210	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.035	0.017	14.573	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	36	THR	0	0.005	-0.001	18.269	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	37	MET	0	-0.078	-0.015	21.738	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	38	SER	0	0.026	0.005	24.787	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	39	LEU	0	0.024	0.001	28.183	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	40	TYR	0	0.066	0.023	31.089	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	41	GLN	0	0.084	0.030	25.259	0.010	0.010	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.823	0.929	25.721	-0.286	-0.286	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.882	-0.941	29.422	0.135	0.135	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.004	0.002	31.503	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.031	-0.025	27.020	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	46	ASP	-1	-0.837	-0.913	30.246	0.130	0.130	0.000	0.000	0.000	0.000
21	A	47	GLN	0	-0.010	-0.002	32.579	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.013	-0.005	30.961	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	49	VAL	0	-0.019	-0.027	30.121	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.020	-0.012	33.224	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.044	-0.028	36.769	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	52	HIS	0	-0.041	-0.016	34.562	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	53	TYR	0	-0.002	0.002	36.713	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	54	SER	0	-0.023	-0.025	37.803	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.783	-0.861	37.277	0.047	0.047	0.000	0.000	0.000	0.000
30	A	56	ILE	0	0.010	-0.009	32.668	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	57	LEU	0	-0.016	0.000	35.166	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	58	ARG	1	0.819	0.894	37.681	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.032	-0.018	30.578	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	60	PHE	0	-0.015	-0.019	29.503	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.882	-0.907	35.362	0.035	0.035	0.000	0.000	0.000	0.000
36	A	62	THR	0	-0.085	-0.037	39.036	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	63	SER	0	0.045	0.005	34.974	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	64	HIS	0	-0.061	-0.044	34.819	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	65	TYR	0	-0.042	-0.008	37.547	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	66	LYS	1	0.844	0.907	34.112	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	67	GLU	-1	-0.806	-0.879	37.349	0.021	0.021	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.817	-0.925	37.419	0.006	0.006	0.000	0.000	0.000	0.000
43	A	69	VAL	0	0.009	0.014	38.048	0.001	0.001	0.000	0.000	0.000	0.000
44	A	70	ILE	0	0.038	0.029	36.469	0.004	0.004	0.000	0.000	0.000	0.000
45	A	71	LEU	0	-0.039	-0.009	31.835	0.005	0.005	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.803	-0.890	33.423	0.020	0.020	0.000	0.000	0.000	0.000
47	A	73	SER	0	-0.017	-0.009	34.439	0.007	0.007	0.000	0.000	0.000	0.000
48	A	74	MET	0	0.016	0.013	30.923	0.011	0.011	0.000	0.000	0.000	0.000
49	A	75	LYS	1	0.830	0.900	29.710	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	76	THR	0	-0.039	-0.047	29.851	0.007	0.007	0.000	0.000	0.000	0.000
51	A	77	MET	0	0.006	0.030	30.092	0.006	0.006	0.000	0.000	0.000	0.000
52	A	78	CYS	0	-0.045	-0.039	26.115	0.015	0.015	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.031	0.001	26.357	0.010	0.010	0.000	0.000	0.000	0.000
54	A	80	ASN	0	0.045	0.008	27.865	0.007	0.007	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.059	0.033	27.180	0.008	0.008	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.020	-0.025	22.326	0.014	0.014	0.000	0.000	0.000	0.000
57	A	83	LEU	0	-0.039	-0.006	24.799	0.010	0.010	0.000	0.000	0.000	0.000
58	A	84	VAL	0	0.045	0.029	27.420	0.008	0.008	0.000	0.000	0.000	0.000
59	A	85	ALA	0	-0.016	-0.007	22.375	0.015	0.015	0.000	0.000	0.000	0.000
60	A	86	THR	0	-0.053	-0.034	21.806	0.029	0.029	0.000	0.000	0.000	0.000
61	A	87	HIS	0	0.041	0.011	24.151	0.000	0.000	0.000	0.000	0.000	0.000
62	A	88	PRO	0	0.058	0.047	27.827	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	89	TYR	0	-0.012	-0.020	31.062	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	90	LEU	0	-0.084	-0.036	27.187	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	91	LEU	0	-0.062	-0.022	31.470	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	92	ILE	0	-0.019	-0.005	33.567	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.778	-0.856	36.520	0.060	0.060	0.000	0.000	0.000	0.000
68	A	94	HIS	0	-0.035	-0.021	38.367	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	95	TYR	0	-0.033	-0.035	39.571	0.005	0.005	0.000	0.000	0.000	0.000
70	A	96	MET	0	0.033	0.051	34.882	0.004	0.004	0.000	0.000	0.000	0.000
71	A	97	PRO	0	-0.009	-0.004	36.523	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.945	0.961	39.128	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	99	SER	0	-0.033	-0.012	40.008	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	100	LEU	0	0.027	0.006	34.152	0.006	0.006	0.000	0.000	0.000	0.000
75	A	101	ILE	0	0.050	0.026	34.706	0.003	0.003	0.000	0.000	0.000	0.000
76	A	102	THR	0	-0.060	-0.035	36.764	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.968	0.961	35.307	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	104	ASP	-1	-0.858	-0.906	34.748	0.098	0.098	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.033	0.025	32.823	0.011	0.011	0.000	0.000	0.000	0.000
80	A	106	PRO	0	0.014	0.010	29.489	0.010	0.010	0.000	0.000	0.000	0.000
81	A	107	ALA	0	-0.023	0.000	29.162	0.016	0.016	0.000	0.000	0.000	0.000
82	A	108	HIS	0	0.029	0.032	30.451	0.006	0.006	0.000	0.000	0.000	0.000
83	A	109	LEU	0	0.008	0.003	28.998	0.005	0.005	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.028	0.010	26.210	0.010	0.010	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.898	-0.942	27.148	0.169	0.169	0.000	0.000	0.000	0.000
86	A	112	ASN	0	-0.083	-0.053	29.815	0.002	0.002	0.000	0.000	0.000	0.000
87	A	113	SER	0	-0.046	-0.046	25.147	0.004	0.004	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.017	0.017	23.875	0.008	0.008	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.757	0.868	18.342	-0.262	-0.262	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.040	0.010	20.832	0.014	0.014	0.000	0.000	0.000	0.000
91	A	117	SER	0	-0.031	0.000	23.099	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	118	VAL	0	-0.011	-0.002	16.662	0.012	0.012	0.000	0.000	0.000	0.000
93	A	119	LEU	0	-0.004	0.005	18.351	0.032	0.032	0.000	0.000	0.000	0.000
94	A	120	ARG	1	0.889	0.938	19.632	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	121	ASP	-1	-0.847	-0.928	19.733	0.348	0.348	0.000	0.000	0.000	0.000
96	A	122	LEU	0	0.013	0.005	13.706	0.010	0.010	0.000	0.000	0.000	0.000
97	A	123	ILE	0	-0.039	-0.024	17.512	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	124	ASN	0	-0.039	-0.054	20.091	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	125	LEU	0	-0.043	0.004	15.995	0.000	0.000	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.000	-0.019	16.118	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	127	GLN	0	-0.004	-0.018	18.064	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	128	GLU	-1	-0.906	-0.945	21.166	0.130	0.130	0.000	0.000	0.000	0.000
103	A	129	TYR	0	-0.069	-0.043	17.245	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.975	-0.995	20.442	-0.046	-0.046	0.000	0.000	0.000	0.000
105	A	131	THR	0	-0.034	-0.005	16.762	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.769	-0.823	18.447	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	133	THR	0	-0.005	-0.001	16.370	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.014	0.004	16.609	0.013	0.013	0.000	0.000	0.000	0.000
109	A	135	ILE	0	0.003	0.008	17.035	0.032	0.032	0.000	0.000	0.000	0.000
110	A	136	VAL	0	-0.026	-0.008	18.124	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	137	CYS	0	-0.004	-0.011	19.737	0.041	0.041	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.908	0.971	22.392	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	139	PRO	0	0.035	0.018	25.536	0.009	0.009	0.000	0.000	0.000	0.000
114	A	140	GLY	0	0.016	0.013	28.724	0.008	0.008	0.000	0.000	0.000	0.000
115	A	141	ARG	1	0.840	0.866	30.598	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	142	THR	0	0.003	0.002	24.996	0.005	0.005	0.000	0.000	0.000	0.000
117	A	143	MET	0	0.007	0.014	25.435	0.013	0.013	0.000	0.000	0.000	0.000
118	A	144	ASP	-1	-0.839	-0.908	28.021	0.034	0.034	0.000	0.000	0.000	0.000
119	A	145	LEU	0	-0.015	-0.017	28.887	0.005	0.005	0.000	0.000	0.000	0.000
120	A	146	LEU	0	0.020	0.004	22.404	0.014	0.014	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.754	-0.849	26.548	0.029	0.029	0.000	0.000	0.000	0.000
122	A	148	ALA	0	0.007	-0.002	28.746	0.003	0.003	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.053	-0.015	24.267	0.006	0.006	0.000	0.000	0.000	0.000
124	A	150	LEU	0	0.024	0.004	22.904	0.007	0.007	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.010	0.006	26.954	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	152	GLY	0	-0.030	-0.012	29.218	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.072	-0.035	24.042	0.017	0.017	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.913	0.963	26.137	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.056	0.027	23.233	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.017	0.012	26.014	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.038	0.009	25.593	0.000	0.000	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.752	0.856	24.873	0.066	0.066	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.765	0.851	26.053	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	160	TYR	0	-0.101	-0.081	24.983	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	161	ASP	-1	-0.750	-0.866	28.696	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	162	GLY	0	-0.083	-0.028	31.191	0.004	0.004	0.000	0.000	0.000	0.000
137	A	163	HIS	0	-0.069	-0.033	33.126	0.006	0.006	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.021	-0.045	32.478	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.092	-0.034	33.787	0.000	0.000	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.980	-0.993	31.506	0.002	0.002	0.000	0.000	0.000	0.000
141	A	174	PHE	0	-0.050	-0.046	26.779	0.015	0.015	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.027	0.018	23.511	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	176	CYS	0	-0.023	0.019	19.862	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	177	THR	0	-0.066	-0.052	22.293	0.013	0.013	0.000	0.000	0.000	0.000
145	A	178	VAL	0	0.030	0.023	20.452	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	179	HIS	0	-0.078	-0.041	21.246	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	180	LEU	0	-0.016	-0.007	21.687	0.009	0.009	0.000	0.000	0.000	0.000
148	A	181	PHE	0	0.031	-0.016	20.457	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	182	SER	0	0.053	0.022	23.426	0.019	0.019	0.000	0.000	0.000	0.000
150	A	183	SER	0	0.018	-0.016	21.890	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	184	GLU	-1	-0.916	-0.947	23.121	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	185	GLY	0	0.013	0.026	25.734	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	186	ILE	0	-0.018	-0.009	22.941	0.012	0.012	0.000	0.000	0.000	0.000
154	A	187	ASN	0	-0.022	-0.014	27.527	0.001	0.001	0.000	0.000	0.000	0.000
155	A	188	PHE	0	0.097	0.037	23.168	0.007	0.007	0.000	0.000	0.000	0.000
156	A	189	THR	0	-0.032	-0.017	28.957	0.001	0.001	0.000	0.000	0.000	0.000
157	A	190	LYS	1	0.878	0.952	32.369	0.081	0.081	0.000	0.000	0.000	0.000
158	A	191	TYR	0	0.017	0.011	29.891	0.010	0.010	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.029	0.013	28.830	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	193	ILE	0	0.008	0.015	22.768	0.014	0.014	0.000	0.000	0.000	0.000
161	A	194	LYS	1	0.925	0.957	26.183	0.073	0.073	0.000	0.000	0.000	0.000
162	A	195	SER	0	0.030	0.012	21.464	0.019	0.019	0.000	0.000	0.000	0.000
163	A	196	LYS	1	0.930	0.973	24.523	0.133	0.133	0.000	0.000	0.000	0.000
164	A	197	ALA	0	0.015	0.011	20.343	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.901	0.948	14.203	0.623	0.623	0.000	0.000	0.000	0.000
166	A	199	PHE	0	0.047	0.019	15.918	0.047	0.047	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.841	-0.938	13.540	-0.381	-0.381	0.000	0.000	0.000	0.000
168	A	201	MET	0	-0.034	-0.005	11.588	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.023	-0.016	12.078	0.023	0.023	0.000	0.000	0.000	0.000
170	A	203	ILE	0	0.050	0.026	13.222	0.043	0.043	0.000	0.000	0.000	0.000
171	A	204	CYS	0	-0.071	-0.024	14.199	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.049	0.027	16.297	0.078	0.078	0.000	0.000	0.000	0.000
173	A	206	ASP	-1	-0.728	-0.899	19.112	0.143	0.143	0.000	0.000	0.000	0.000
174	A	207	THR	0	-0.097	-0.062	16.723	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	208	THR	0	-0.037	-0.013	18.832	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	209	VAL	0	-0.028	-0.010	17.081	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.779	-0.848	16.985	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	211	THR	0	0.029	0.005	12.852	0.023	0.023	0.000	0.000	0.000	0.000
179	A	212	SER	0	-0.080	-0.049	15.862	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	213	GLN	0	-0.008	-0.002	17.210	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.971	0.976	20.110	0.227	0.227	0.000	0.000	0.000	0.000
182	A	215	ASP	-1	-0.871	-0.951	21.834	-0.203	-0.203	0.000	0.000	0.000	0.000
183	A	216	ILE	0	0.067	0.024	16.786	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	217	GLN	0	-0.035	-0.032	14.580	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	218	TYR	0	-0.042	-0.012	17.647	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	219	LEU	0	-0.024	-0.004	18.407	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	220	LEU	0	-0.014	-0.006	12.252	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	221	GLN	0	-0.060	-0.036	13.985	-0.167	-0.167	0.000	0.000	0.000	0.000
189	A	222	TYR	0	-0.023	0.003	16.469	0.031	0.031	0.000	0.000	0.000	0.000
190	A	223	LYS	1	0.936	0.982	15.673	0.398	0.398	0.000	0.000	0.000	0.000
191	A	233	ALA	0	-0.019	-0.013	11.121	-0.080	-0.080	0.000	0.000	0.000	0.000
192	A	234	PRO	0	-0.020	-0.006	6.521	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.013	0.012	8.319	0.351	0.351	0.000	0.000	0.000	0.000
194	A	236	VAL	0	-0.004	0.000	8.720	0.239	0.239	0.000	0.000	0.000	0.000
195	A	237	ARG	1	0.811	0.886	10.383	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	238	LEU	0	0.041	0.033	12.610	0.154	0.154	0.000	0.000	0.000	0.000
197	A	239	VAL	0	-0.028	-0.008	13.430	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	240	ALA	0	0.058	0.045	15.943	0.062	0.062	0.000	0.000	0.000	0.000
199	A	241	ILE	0	-0.002	0.008	16.477	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	242	ASN	0	-0.089	-0.063	18.394	-0.035	-0.035	0.000	0.000	0.000	0.000
201	A	243	SER	0	0.046	0.019	19.836	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	244	ILE	0	0.056	0.020	20.629	0.012	0.012	0.000	0.000	0.000	0.000
203	A	245	ASP	-1	-0.766	-0.846	17.856	0.205	0.205	0.000	0.000	0.000	0.000
204	A	246	HIS	0	0.010	-0.002	14.848	0.002	0.002	0.000	0.000	0.000	0.000
205	A	247	CYS	0	-0.041	-0.019	16.439	0.001	0.001	0.000	0.000	0.000	0.000
206	A	248	ARG	1	0.875	0.909	18.293	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	249	LEU	0	0.023	0.016	11.054	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	250	PHE	0	0.002	0.005	13.163	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	251	PHE	0	0.005	-0.023	14.687	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	252	GLY	0	0.022	0.021	16.314	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	253	LYS	1	0.856	0.932	7.817	-0.556	-0.556	0.000	0.000	0.000	0.000
212	A	254	LYS	1	0.842	0.929	14.197	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	255	PHE	0	-0.015	-0.023	17.130	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	256	ASP	-1	-0.766	-0.850	18.718	-0.160	-0.160	0.000	0.000	0.000	0.000
215	A	257	LYS	1	0.842	0.890	19.858	0.178	0.178	0.000	0.000	0.000	0.000
216	A	258	ASN	0	-0.014	-0.001	22.576	0.022	0.022	0.000	0.000	0.000	0.000
217	A	259	SER	0	-0.026	0.001	23.632	0.005	0.005	0.000	0.000	0.000	0.000
218	A	260	ARG	1	0.873	0.910	25.570	0.018	0.018	0.000	0.000	0.000	0.000
219	A	261	GLU	-1	-0.754	-0.851	24.422	0.007	0.007	0.000	0.000	0.000	0.000
220	A	262	TYR	0	-0.048	-0.011	19.006	0.017	0.017	0.000	0.000	0.000	0.000
221	A	263	LEU	0	0.032	0.017	23.252	0.020	0.020	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.887	-0.935	26.079	0.047	0.047	0.000	0.000	0.000	0.000
223	A	265	ASN	0	-0.038	-0.048	22.714	0.023	0.023	0.000	0.000	0.000	0.000
224	A	266	VAL	0	-0.026	-0.008	20.921	0.024	0.024	0.000	0.000	0.000	0.000
225	A	267	THR	0	0.015	-0.017	23.371	0.016	0.016	0.000	0.000	0.000	0.000
226	A	268	ALA	0	-0.001	0.004	26.571	0.009	0.009	0.000	0.000	0.000	0.000
227	A	269	ALA	0	-0.013	-0.016	22.386	0.010	0.010	0.000	0.000	0.000	0.000
228	A	270	MET	0	-0.016	-0.004	24.336	0.016	0.016	0.000	0.000	0.000	0.000
229	A	271	VAL	0	0.033	0.015	25.265	0.005	0.005	0.000	0.000	0.000	0.000
230	A	272	ILE	0	-0.063	-0.019	26.720	0.001	0.001	0.000	0.000	0.000	0.000
231	A	273	LEU	0	-0.058	-0.033	21.088	0.008	0.008	0.000	0.000	0.000	0.000
232	A	274	ARG	1	0.857	0.913	25.138	-0.118	-0.118	0.000	0.000	0.000	0.000
233	A	275	ASP	-1	-0.800	-0.878	27.047	0.229	0.229	0.000	0.000	0.000	0.000
234	A	276	ARG	1	0.795	0.872	23.104	-0.244	-0.244	0.000	0.000	0.000	0.000
235	A	277	LEU	0	0.038	0.041	22.973	0.039	0.039	0.000	0.000	0.000	0.000
236	A	278	GLY	0	0.039	0.008	21.279	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	279	THR	0	-0.067	-0.043	22.000	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	280	LEU	0	0.042	0.025	16.751	0.010	0.010	0.000	0.000	0.000	0.000
239	A	281	PRO	0	0.055	0.032	15.614	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	282	PRO	0	-0.013	-0.024	18.550	0.020	0.020	0.000	0.000	0.000	0.000
241	A	283	ASP	-1	-0.822	-0.925	14.827	0.802	0.802	0.000	0.000	0.000	0.000
242	A	284	LEU	0	0.026	0.015	12.815	0.043	0.043	0.000	0.000	0.000	0.000
243	A	285	ARG	1	0.829	0.921	16.533	-0.463	-0.463	0.000	0.000	0.000	0.000
244	A	286	PRO	0	0.007	0.000	19.132	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	287	ILE	0	0.014	0.018	13.288	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	288	TYR	0	-0.011	-0.039	14.352	0.015	0.015	0.000	0.000	0.000	0.000
247	A	289	SER	0	-0.034	-0.018	18.957	-0.059	-0.059	0.000	0.000	0.000	0.000
248	A	290	GLN	0	-0.067	-0.019	19.680	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	291	LYN	0	-0.002	0.002	20.132	0.008	0.008	0.000	0.000	0.000	0.000
250	A	292	LEU	0	0.014	0.005	15.000	0.004	0.004	0.000	0.000	0.000	0.000
251	A	293	HIS	0	0.046	0.024	15.466	0.100	0.100	0.000	0.000	0.000	0.000
252	A	294	TYR	0	-0.091	-0.062	10.431	-0.118	-0.118	0.000	0.000	0.000	0.000
253	A	295	LEU	0	-0.021	-0.020	10.028	0.154	0.154	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.037	0.023	11.706	0.010	0.010	0.000	0.000	0.000	0.000
255	A	297	GLU	-1	-0.926	-0.959	10.793	1.012	1.012	0.000	0.000	0.000	0.000
256	A	298	TRP	0	-0.020	-0.020	4.971	0.165	0.165	0.000	0.000	0.000	0.000
257	A	299	LEU	0	-0.042	-0.025	9.375	-0.255	-0.255	0.000	0.000	0.000	0.000
258	A	300	GLU	-1	-0.871	-0.900	12.369	0.076	0.076	0.000	0.000	0.000	0.000
259	A	301	ASN	0	-0.074	-0.033	9.842	-0.258	-0.258	0.000	0.000	0.000	0.000
260	A	302	PRO	0	0.057	0.027	7.750	0.075	0.075	0.000	0.000	0.000	0.000
261	A	303	THR	0	-0.083	-0.046	5.555	-0.554	-0.554	0.000	0.000	0.000	0.000
262	A	304	VAL	0	0.000	0.011	4.379	-0.957	-0.860	-0.001	-0.018	-0.077	0.000
263	A	305	PRO	0	-0.033	-0.037	2.049	-1.789	-0.655	4.683	-3.213	-2.604	0.000
264	A	306	TRP	0	0.012	0.006	2.031	-5.711	-8.074	5.120	-0.069	-2.688	0.014
265	A	307	PRO	0	0.038	0.022	4.031	-0.461	-0.213	0.004	-0.065	-0.187	0.001
266	A	308	LEU	0	-0.035	0.003	6.643	-1.022	-1.022	0.000	0.000	0.000	0.000
267	A	309	PRO	0	0.009	0.002	6.260	0.824	0.824	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.794	-0.891	5.139	1.181	1.181	0.000	0.000	0.000	0.000
269	A	311	ILE	0	-0.089	-0.045	6.742	-0.251	-0.251	0.000	0.000	0.000	0.000
270	A	312	TYR	0	-0.003	-0.005	10.290	-0.084	-0.084	0.000	0.000	0.000	0.000
271	A	313	PRO	0	-0.005	-0.009	12.047	-0.077	-0.077	0.000	0.000	0.000	0.000
272	A	314	LEU	0	-0.007	0.021	14.728	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	315	LYS	1	0.932	0.961	18.227	-0.219	-0.219	0.000	0.000	0.000	0.000
274	A	316	GLN	0	0.045	0.037	21.261	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	317	TYR	0	-0.031	-0.018	23.293	0.008	0.008	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.037	-0.025	26.847	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	319	SER	0	0.057	0.026	30.500	0.007	0.007	0.000	0.000	0.000	0.000
278	A	320	MET	0	0.062	0.017	33.255	0.002	0.002	0.000	0.000	0.000	0.000
279	A	321	ASP	-1	-0.844	-0.899	29.831	0.121	0.121	0.000	0.000	0.000	0.000
280	A	322	VAL	0	0.014	0.013	29.950	0.009	0.009	0.000	0.000	0.000	0.000
281	A	323	GLU	-1	-0.902	-0.948	32.202	0.073	0.073	0.000	0.000	0.000	0.000
282	A	324	ARG	1	0.870	0.913	32.849	-0.100	-0.100	0.000	0.000	0.000	0.000
283	A	325	SER	0	0.012	0.016	30.985	0.000	0.000	0.000	0.000	0.000	0.000
284	A	326	LEU	0	0.002	0.003	33.332	0.003	0.003	0.000	0.000	0.000	0.000
285	A	327	LEU	0	-0.030	0.004	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.088	-0.042	34.746	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:27:THR)