FMO DATABASE

FMODB ID: VR961

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4319197.712076
FMO2-HF: Nuclear repulsion	4202253.12248
FMO2-HF: Total energy	-116944.589597
FMO2-MP2: Total energy	-117283.796005

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.
-21.331	-14.185	11.817	-7.223	-11.738	0.013

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 : 0.017 / q_NPA : 0.013

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	0.017	0.020	3.794	-5.389	-0.792	-0.036	-2.540	-2.020	0.009
4	A	30	ASP	-1	-0.859	-0.889	4.704	-0.331	-0.227	-0.001	-0.007	-0.096	0.000
5	A	31	TYR	0	0.060	0.030	2.355	-2.853	-3.142	6.382	-2.087	-4.006	-0.011
6	A	32	TRP	0	-0.068	-0.038	6.339	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	33	LEU	0	0.063	0.013	9.059	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	34	PRO	0	-0.013	0.001	10.994	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	35	THR	0	0.044	0.018	14.232	0.037	0.037	0.000	0.000	0.000	0.000
10	A	36	THR	0	-0.012	-0.008	17.751	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	37	MET	0	-0.069	0.006	21.074	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	38	SER	0	0.071	0.020	24.454	0.000	0.000	0.000	0.000	0.000	0.000
13	A	39	LEU	0	0.012	0.002	27.776	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	40	TYR	0	0.061	0.016	30.665	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	41	GLN	0	0.059	0.025	25.009	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.863	0.946	25.785	0.019	0.019	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.869	-0.932	29.043	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	44	LEU	0	-0.015	-0.003	31.411	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.039	-0.018	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	46	ASP	-1	-0.851	-0.934	30.023	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	47	GLN	0	-0.007	-0.004	32.329	0.000	0.000	0.000	0.000	0.000	0.000
22	A	48	ILE	0	-0.040	-0.018	30.462	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	49	VAL	0	0.025	-0.048	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.019	-0.018	32.785	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	51	LEU	0	-0.048	-0.025	36.409	0.001	0.001	0.000	0.000	0.000	0.000
26	A	52	HIS	0	-0.034	0.003	34.395	0.002	0.002	0.000	0.000	0.000	0.000
27	A	53	TYR	0	0.027	0.010	36.263	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	SER	0	0.028	0.004	37.410	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	55	ASP	-1	-0.838	-0.907	36.636	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	56	ILE	0	0.009	-0.009	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	57	LEU	0	0.003	0.002	34.929	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	58	ARG	1	0.919	0.975	37.370	0.040	0.040	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.042	-0.036	29.414	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	60	PHE	0	-0.033	-0.025	29.155	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.915	-0.948	34.862	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	62	THR	0	-0.039	0.007	38.565	0.000	0.000	0.000	0.000	0.000	0.000
37	A	63	SER	0	-0.042	-0.036	34.809	0.000	0.000	0.000	0.000	0.000	0.000
38	A	64	HIS	0	-0.046	-0.037	35.968	0.001	0.001	0.000	0.000	0.000	0.000
39	A	65	TYR	0	-0.008	-0.007	37.219	0.003	0.003	0.000	0.000	0.000	0.000
40	A	66	LYS	1	0.910	0.960	33.106	0.061	0.061	0.000	0.000	0.000	0.000
41	A	67	GLU	-1	-0.806	-0.902	37.140	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.880	-0.950	37.346	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	69	VAL	0	-0.008	0.001	37.835	0.000	0.000	0.000	0.000	0.000	0.000
44	A	70	ILE	0	0.026	0.038	36.001	0.000	0.000	0.000	0.000	0.000	0.000
45	A	71	LEU	0	-0.058	-0.049	32.244	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.973	-0.998	32.863	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	73	SER	0	0.008	-0.023	34.046	0.002	0.002	0.000	0.000	0.000	0.000
48	A	74	MET	0	-0.042	0.001	30.407	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	75	LYS	1	0.937	0.976	29.260	0.051	0.051	0.000	0.000	0.000	0.000
50	A	76	THR	0	0.011	-0.006	29.565	0.000	0.000	0.000	0.000	0.000	0.000
51	A	77	MET	0	0.016	0.084	30.283	0.001	0.001	0.000	0.000	0.000	0.000
52	A	78	CYS	0	-0.040	-0.039	25.572	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.049	-0.014	26.030	0.000	0.000	0.000	0.000	0.000	0.000
54	A	80	ASN	0	0.062	0.015	27.648	0.004	0.004	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.046	0.029	27.099	0.004	0.004	0.000	0.000	0.000	0.000
56	A	82	SER	0	-0.058	-0.041	22.527	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	83	LEU	0	-0.026	-0.009	24.485	0.006	0.006	0.000	0.000	0.000	0.000
58	A	84	VAL	0	0.064	0.044	26.870	0.007	0.007	0.000	0.000	0.000	0.000
59	A	85	ALA	0	-0.002	-0.014	22.182	0.006	0.006	0.000	0.000	0.000	0.000
60	A	86	THR	0	0.001	-0.012	21.771	0.007	0.007	0.000	0.000	0.000	0.000
61	A	87	HIS	0	0.047	0.037	23.905	0.005	0.005	0.000	0.000	0.000	0.000
62	A	88	PRO	0	0.059	0.039	27.562	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	89	TYR	0	-0.004	-0.033	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	90	LEU	0	-0.089	-0.042	26.995	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	LEU	0	-0.073	-0.019	31.244	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	92	ILE	0	-0.021	-0.023	33.121	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.769	-0.834	36.106	0.003	0.003	0.000	0.000	0.000	0.000
68	A	94	HIS	0	-0.003	-0.008	37.772	0.001	0.001	0.000	0.000	0.000	0.000
69	A	95	TYR	0	-0.036	-0.033	39.182	0.000	0.000	0.000	0.000	0.000	0.000
70	A	96	MET	0	0.013	0.028	34.275	0.001	0.001	0.000	0.000	0.000	0.000
71	A	97	PRO	0	-0.028	-0.004	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	98	LYS	1	0.955	0.966	39.342	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	99	SER	0	-0.017	-0.007	40.330	0.000	0.000	0.000	0.000	0.000	0.000
74	A	100	LEU	0	0.026	0.007	33.824	0.001	0.001	0.000	0.000	0.000	0.000
75	A	101	ILE	0	0.052	0.019	35.132	0.003	0.003	0.000	0.000	0.000	0.000
76	A	102	THR	0	-0.060	-0.021	37.347	0.002	0.002	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.979	0.967	36.191	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	104	ASP	-1	-0.893	-0.939	35.140	0.036	0.036	0.000	0.000	0.000	0.000
79	A	105	VAL	0	0.021	0.023	32.946	0.001	0.001	0.000	0.000	0.000	0.000
80	A	106	PRO	0	0.006	0.006	29.688	0.000	0.000	0.000	0.000	0.000	0.000
81	A	107	ALA	0	0.003	-0.005	29.470	0.002	0.002	0.000	0.000	0.000	0.000
82	A	108	HIS	0	0.081	0.087	30.750	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	109	LEU	0	-0.035	-0.023	29.150	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.023	-0.003	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	111	GLU	-1	-0.961	-0.969	26.686	0.033	0.033	0.000	0.000	0.000	0.000
86	A	112	ASN	0	-0.086	-0.050	29.330	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	113	SER	0	-0.044	-0.061	24.781	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	114	GLY	0	0.012	0.013	22.980	0.008	0.008	0.000	0.000	0.000	0.000
89	A	115	LYS	1	0.741	0.856	18.720	0.004	0.004	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.033	-0.004	20.669	0.017	0.017	0.000	0.000	0.000	0.000
91	A	117	SER	0	-0.010	0.008	22.613	0.015	0.015	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.036	0.019	16.170	0.010	0.010	0.000	0.000	0.000	0.000
93	A	119	LEU	0	-0.002	-0.001	18.559	0.026	0.026	0.000	0.000	0.000	0.000
94	A	120	ARG	1	0.964	0.985	19.681	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	121	ASP	-1	-0.875	-0.975	19.438	0.127	0.127	0.000	0.000	0.000	0.000
96	A	122	LEU	0	0.013	-0.019	14.274	0.018	0.018	0.000	0.000	0.000	0.000
97	A	123	ILE	0	-0.024	-0.027	17.967	0.021	0.021	0.000	0.000	0.000	0.000
98	A	124	ASN	0	-0.031	-0.051	20.484	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	125	LEU	0	-0.030	0.002	15.994	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	VAL	0	0.026	0.007	16.685	0.003	0.003	0.000	0.000	0.000	0.000
101	A	127	GLN	0	0.010	0.009	18.494	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	128	GLU	-1	-0.961	-0.974	20.629	0.142	0.142	0.000	0.000	0.000	0.000
103	A	129	TYR	0	-0.049	-0.022	16.454	0.000	0.000	0.000	0.000	0.000	0.000
104	A	130	GLU	-1	-0.980	-0.999	20.641	0.106	0.106	0.000	0.000	0.000	0.000
105	A	131	THR	0	-0.017	-0.001	16.605	0.011	0.011	0.000	0.000	0.000	0.000
106	A	132	GLU	-1	-0.911	-0.945	19.106	0.069	0.069	0.000	0.000	0.000	0.000
107	A	133	THR	0	0.003	-0.002	17.034	0.006	0.006	0.000	0.000	0.000	0.000
108	A	134	ALA	0	0.016	0.004	17.386	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	135	ILE	0	0.026	0.018	17.670	0.023	0.023	0.000	0.000	0.000	0.000
110	A	136	VAL	0	-0.024	-0.004	18.517	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	137	CYS	0	-0.030	-0.027	19.687	0.007	0.007	0.000	0.000	0.000	0.000
112	A	138	ARG	1	0.935	0.987	22.224	0.014	0.014	0.000	0.000	0.000	0.000
113	A	139	PRO	0	0.032	0.015	25.142	0.007	0.007	0.000	0.000	0.000	0.000
114	A	140	GLY	0	0.007	0.004	28.459	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	141	ARG	1	0.877	0.885	31.150	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	142	THR	0	-0.003	-0.004	24.676	0.001	0.001	0.000	0.000	0.000	0.000
117	A	143	MET	0	-0.002	0.002	26.776	0.008	0.008	0.000	0.000	0.000	0.000
118	A	144	ASP	-1	-0.828	-0.895	28.192	0.024	0.024	0.000	0.000	0.000	0.000
119	A	145	LEU	0	-0.048	-0.029	28.749	0.003	0.003	0.000	0.000	0.000	0.000
120	A	146	LEU	0	0.026	0.005	22.743	0.005	0.005	0.000	0.000	0.000	0.000
121	A	147	GLU	-1	-0.777	-0.873	26.692	0.044	0.044	0.000	0.000	0.000	0.000
122	A	148	ALA	0	-0.008	0.001	29.252	0.003	0.003	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.070	-0.035	24.304	0.002	0.002	0.000	0.000	0.000	0.000
124	A	150	LEU	0	0.019	0.008	22.981	0.005	0.005	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.022	0.008	27.114	0.004	0.004	0.000	0.000	0.000	0.000
126	A	152	GLY	0	-0.079	-0.040	29.256	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	153	ASN	0	-0.094	-0.033	24.184	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.884	0.941	26.539	-0.096	-0.096	0.000	0.000	0.000	0.000
129	A	155	VAL	0	0.079	0.033	23.470	0.008	0.008	0.000	0.000	0.000	0.000
130	A	156	HIS	0	-0.051	-0.002	26.327	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.053	0.024	26.058	0.006	0.006	0.000	0.000	0.000	0.000
132	A	158	LYS	1	0.849	0.930	26.563	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	159	ARG	1	0.821	0.863	26.979	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	160	TYR	0	-0.124	-0.105	25.446	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	161	ASP	-1	-0.755	-0.865	29.903	0.014	0.014	0.000	0.000	0.000	0.000
136	A	162	GLY	0	-0.080	-0.036	32.058	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	163	HIS	0	-0.056	-0.015	33.892	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	SER	0	-0.028	-0.044	33.469	0.002	0.002	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.040	0.010	33.631	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	173	ASP	-1	-0.986	-0.994	31.833	0.060	0.060	0.000	0.000	0.000	0.000
141	A	174	PHE	0	-0.042	-0.035	27.134	0.004	0.004	0.000	0.000	0.000	0.000
142	A	175	SER	0	0.041	0.017	23.740	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	176	CYS	0	0.014	0.044	20.787	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	177	THR	0	-0.045	-0.023	22.806	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	178	VAL	0	0.001	-0.004	21.147	0.007	0.007	0.000	0.000	0.000	0.000
146	A	179	HIS	0	-0.100	-0.015	21.700	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	180	LEU	0	0.028	0.005	22.461	0.005	0.005	0.000	0.000	0.000	0.000
148	A	181	PHE	0	0.017	-0.016	21.285	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	182	SER	0	0.070	0.031	23.486	0.002	0.002	0.000	0.000	0.000	0.000
150	A	183	SER	0	-0.024	-0.039	21.619	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	GLU	-1	-0.943	-0.976	22.933	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	185	GLY	0	0.014	0.016	25.563	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	186	ILE	0	-0.015	-0.005	23.417	0.004	0.004	0.000	0.000	0.000	0.000
154	A	187	ASN	0	0.000	-0.006	27.916	0.000	0.000	0.000	0.000	0.000	0.000
155	A	188	PHE	0	0.059	0.006	24.043	0.002	0.002	0.000	0.000	0.000	0.000
156	A	189	THR	0	-0.036	-0.015	30.006	0.002	0.002	0.000	0.000	0.000	0.000
157	A	190	LYS	1	0.911	0.971	33.525	0.003	0.003	0.000	0.000	0.000	0.000
158	A	191	TYR	0	0.008	-0.002	31.148	0.003	0.003	0.000	0.000	0.000	0.000
159	A	192	PRO	0	0.051	0.037	29.694	0.000	0.000	0.000	0.000	0.000	0.000
160	A	193	ILE	0	-0.013	0.004	23.818	0.004	0.004	0.000	0.000	0.000	0.000
161	A	194	LYS	1	0.907	0.953	27.156	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	195	SER	0	0.006	-0.002	22.375	0.000	0.000	0.000	0.000	0.000	0.000
163	A	196	LYS	1	0.982	0.994	25.529	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	197	ALA	0	0.009	0.010	21.138	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.921	0.945	14.736	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	199	PHE	0	0.031	0.018	16.740	0.004	0.004	0.000	0.000	0.000	0.000
167	A	200	ASP	-1	-0.874	-0.949	13.982	0.146	0.146	0.000	0.000	0.000	0.000
168	A	201	MET	0	-0.033	-0.009	11.873	0.055	0.055	0.000	0.000	0.000	0.000
169	A	202	LEU	0	-0.019	-0.009	12.772	-0.055	-0.055	0.000	0.000	0.000	0.000
170	A	203	ILE	0	0.023	0.009	13.322	0.046	0.046	0.000	0.000	0.000	0.000
171	A	204	CYS	0	-0.078	-0.034	13.775	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.066	0.046	15.948	0.003	0.003	0.000	0.000	0.000	0.000
173	A	206	ASP	-1	-0.750	-0.900	18.748	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	207	THR	0	-0.052	-0.020	16.728	0.003	0.003	0.000	0.000	0.000	0.000
175	A	208	THR	0	-0.005	0.019	18.622	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	209	VAL	0	-0.049	-0.028	17.143	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	210	ASP	-1	-0.814	-0.885	17.483	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	211	THR	0	0.007	-0.028	13.240	0.005	0.005	0.000	0.000	0.000	0.000
179	A	212	SER	0	-0.098	-0.035	15.829	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	213	GLN	0	0.059	0.042	17.010	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	214	LYS	1	0.945	0.956	19.863	0.054	0.054	0.000	0.000	0.000	0.000
182	A	215	ASP	-1	-0.887	-0.958	22.050	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	216	ILE	0	0.055	0.021	16.526	0.009	0.009	0.000	0.000	0.000	0.000
184	A	217	GLN	0	-0.003	-0.005	14.315	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	218	TYR	0	-0.090	-0.027	18.296	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	219	LEU	0	-0.019	-0.005	19.041	0.001	0.001	0.000	0.000	0.000	0.000
187	A	220	LEU	0	-0.002	0.002	13.074	0.011	0.011	0.000	0.000	0.000	0.000
188	A	221	GLN	0	-0.073	-0.023	14.966	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	222	TYR	0	0.038	0.022	17.284	0.004	0.004	0.000	0.000	0.000	0.000
190	A	223	LYS	1	0.931	0.971	16.184	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	233	ALA	0	-0.019	-0.020	11.534	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	234	PRO	0	-0.021	0.000	7.462	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	235	ILE	0	0.015	0.002	9.034	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	236	VAL	0	0.023	0.021	8.704	0.202	0.202	0.000	0.000	0.000	0.000
195	A	237	ARG	1	0.792	0.849	9.567	-0.146	-0.146	0.000	0.000	0.000	0.000
196	A	238	LEU	0	0.001	0.012	12.373	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	239	VAL	0	-0.028	-0.008	12.715	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	240	ALA	0	0.048	0.046	15.595	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	241	ILE	0	-0.017	0.013	16.068	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	242	ASN	0	-0.086	-0.066	17.987	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	243	SER	0	0.040	-0.001	19.623	0.011	0.011	0.000	0.000	0.000	0.000
202	A	244	ILE	0	0.064	0.023	19.992	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	245	ASP	-1	-0.805	-0.897	17.293	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	246	HIS	0	0.018	0.007	14.330	0.022	0.022	0.000	0.000	0.000	0.000
205	A	247	CYS	0	-0.043	-0.024	15.961	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	248	ARG	1	0.921	0.957	17.966	0.053	0.053	0.000	0.000	0.000	0.000
207	A	249	LEU	0	0.032	0.005	11.085	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	250	PHE	0	-0.039	0.008	12.831	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	251	PHE	0	-0.011	-0.030	14.186	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	252	GLY	0	0.016	0.007	16.069	0.008	0.008	0.000	0.000	0.000	0.000
211	A	253	LYS	1	0.934	0.985	8.397	0.534	0.534	0.000	0.000	0.000	0.000
212	A	254	LYS	1	0.868	0.925	14.326	0.259	0.259	0.000	0.000	0.000	0.000
213	A	255	PHE	0	-0.030	-0.008	16.982	0.003	0.003	0.000	0.000	0.000	0.000
214	A	256	ASP	-1	-0.850	-0.912	18.138	-0.146	-0.146	0.000	0.000	0.000	0.000
215	A	257	LYS	1	0.956	0.978	19.393	0.135	0.135	0.000	0.000	0.000	0.000
216	A	258	ASN	0	-0.021	-0.005	22.275	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	259	SER	0	-0.048	-0.018	23.360	0.010	0.010	0.000	0.000	0.000	0.000
218	A	260	ARG	1	0.967	0.979	25.225	0.101	0.101	0.000	0.000	0.000	0.000
219	A	261	GLU	-1	-0.857	-0.945	23.865	-0.136	-0.136	0.000	0.000	0.000	0.000
220	A	262	TYR	0	-0.012	0.033	18.637	0.001	0.001	0.000	0.000	0.000	0.000
221	A	263	LEU	0	0.018	0.010	22.977	0.000	0.000	0.000	0.000	0.000	0.000
222	A	264	GLU	-1	-0.913	-0.961	25.630	-0.089	-0.089	0.000	0.000	0.000	0.000
223	A	265	ASN	0	-0.030	-0.040	22.031	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	266	VAL	0	-0.033	-0.014	20.459	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	267	THR	0	0.010	-0.002	22.888	0.005	0.005	0.000	0.000	0.000	0.000
226	A	268	ALA	0	0.038	0.024	26.092	0.005	0.005	0.000	0.000	0.000	0.000
227	A	269	ALA	0	-0.021	-0.012	21.903	0.002	0.002	0.000	0.000	0.000	0.000
228	A	270	MET	0	-0.020	-0.004	23.989	0.005	0.005	0.000	0.000	0.000	0.000
229	A	271	VAL	0	0.036	0.016	24.867	0.005	0.005	0.000	0.000	0.000	0.000
230	A	272	ILE	0	-0.045	-0.014	26.102	0.004	0.004	0.000	0.000	0.000	0.000
231	A	273	LEU	0	-0.070	-0.042	20.607	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	274	ARG	1	0.855	0.935	24.866	0.054	0.054	0.000	0.000	0.000	0.000
233	A	275	ASP	-1	-0.906	-0.941	27.233	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	276	ARG	1	0.888	0.945	22.766	0.098	0.098	0.000	0.000	0.000	0.000
235	A	277	LEU	0	0.052	0.028	23.012	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	278	GLY	0	0.009	-0.005	21.235	0.008	0.008	0.000	0.000	0.000	0.000
237	A	279	THR	0	-0.054	-0.029	21.925	0.016	0.016	0.000	0.000	0.000	0.000
238	A	280	LEU	0	0.023	0.010	15.906	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	281	PRO	0	0.027	0.011	15.258	0.016	0.016	0.000	0.000	0.000	0.000
240	A	282	PRO	0	-0.007	-0.024	17.809	0.015	0.015	0.000	0.000	0.000	0.000
241	A	283	ASP	-1	-0.863	-0.936	14.429	-0.112	-0.112	0.000	0.000	0.000	0.000
242	A	284	LEU	0	0.031	0.014	12.062	0.023	0.023	0.000	0.000	0.000	0.000
243	A	285	ARG	1	0.886	0.948	15.462	0.054	0.054	0.000	0.000	0.000	0.000
244	A	286	PRO	0	0.024	0.014	17.462	0.009	0.009	0.000	0.000	0.000	0.000
245	A	287	ILE	0	0.027	0.031	12.479	0.014	0.014	0.000	0.000	0.000	0.000
246	A	288	TYR	0	-0.016	-0.032	13.659	0.018	0.018	0.000	0.000	0.000	0.000
247	A	289	SER	0	-0.044	-0.001	18.138	0.005	0.005	0.000	0.000	0.000	0.000
248	A	290	GLN	0	-0.051	-0.028	19.098	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	291	LYN	0	-0.022	0.057	19.755	0.019	0.019	0.000	0.000	0.000	0.000
250	A	292	LEU	0	0.001	-0.017	14.020	0.015	0.015	0.000	0.000	0.000	0.000
251	A	293	HIS	0	0.064	0.038	15.356	0.070	0.070	0.000	0.000	0.000	0.000
252	A	294	TYR	0	-0.099	-0.054	10.207	0.055	0.055	0.000	0.000	0.000	0.000
253	A	295	LEU	0	-0.025	-0.023	9.671	0.091	0.091	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.050	0.027	12.134	0.067	0.067	0.000	0.000	0.000	0.000
255	A	297	GLU	-1	-0.918	-0.956	10.045	1.147	1.147	0.000	0.000	0.000	0.000
256	A	298	TRP	0	-0.021	-0.021	4.471	-0.265	-0.185	-0.001	-0.004	-0.074	0.000
257	A	299	LEU	0	-0.048	-0.034	9.204	-0.064	-0.064	0.000	0.000	0.000	0.000
258	A	300	GLU	-1	-0.900	-0.919	11.925	0.295	0.295	0.000	0.000	0.000	0.000
259	A	301	ASN	0	-0.053	-0.023	9.694	-0.170	-0.170	0.000	0.000	0.000	0.000
260	A	302	PRO	0	0.059	0.032	7.824	0.211	0.211	0.000	0.000	0.000	0.000
261	A	303	THR	0	-0.089	-0.057	5.848	-0.095	-0.095	0.000	0.000	0.000	0.000
262	A	304	VAL	0	-0.016	0.002	4.691	-0.276	-0.214	-0.001	-0.008	-0.053	0.000
263	A	305	PRO	0	-0.028	-0.024	2.052	-1.139	-0.066	2.872	-2.027	-1.917	0.003
264	A	306	TRP	0	-0.019	-0.004	2.302	-6.683	-5.913	2.599	-0.372	-2.998	0.012
265	A	307	PRO	0	0.064	0.030	3.831	-2.225	-1.782	0.002	-0.112	-0.333	0.000
266	A	308	LEU	0	-0.064	-0.025	5.907	-0.307	-0.307	0.000	0.000	0.000	0.000
267	A	309	PRO	0	0.021	0.009	5.501	-0.694	-0.694	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.841	-0.895	4.079	-4.126	-3.820	0.001	-0.066	-0.241	0.000
269	A	311	ILE	0	-0.106	-0.062	6.683	0.388	0.388	0.000	0.000	0.000	0.000
270	A	312	TYR	0	0.002	-0.006	9.658	-0.041	-0.041	0.000	0.000	0.000	0.000
271	A	313	PRO	0	0.024	-0.016	12.441	0.048	0.048	0.000	0.000	0.000	0.000
272	A	314	LEU	0	0.001	0.027	14.626	0.038	0.038	0.000	0.000	0.000	0.000
273	A	315	LYS	1	0.933	0.958	17.902	0.134	0.134	0.000	0.000	0.000	0.000
274	A	316	GLN	0	0.024	0.012	21.047	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	317	TYR	0	-0.024	0.001	23.024	0.003	0.003	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.050	-0.038	26.278	0.000	0.000	0.000	0.000	0.000	0.000
277	A	319	SER	0	0.068	0.022	29.796	0.002	0.002	0.000	0.000	0.000	0.000
278	A	320	MET	0	0.057	0.013	32.515	0.003	0.003	0.000	0.000	0.000	0.000
279	A	321	ASP	-1	-0.870	-0.921	28.889	-0.093	-0.093	0.000	0.000	0.000	0.000
280	A	322	VAL	0	-0.013	-0.004	29.415	0.002	0.002	0.000	0.000	0.000	0.000
281	A	323	GLU	-1	-0.905	-0.949	31.729	-0.048	-0.048	0.000	0.000	0.000	0.000
282	A	324	ARG	1	0.925	0.953	32.879	0.071	0.071	0.000	0.000	0.000	0.000
283	A	325	SER	0	-0.029	-0.011	30.933	0.004	0.004	0.000	0.000	0.000	0.000
284	A	326	LEU	0	0.011	-0.001	33.064	0.003	0.003	0.000	0.000	0.000	0.000
285	A	327	LEU	0	-0.059	-0.004	35.551	0.004	0.004	0.000	0.000	0.000	0.000
286	A	328	THR	0	-0.026	0.004	35.000	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:THR)