FMO DATABASE

FMODB ID: 7GKYK

Calculation Name: 3DB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DB9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U919

Base Structure: X-ray

Registration Date: 2023-03-14

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	241
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2848440.980547
FMO2-HF: Nuclear repulsion	2757131.45414
FMO2-HF: Total energy	-91309.526407
FMO2-MP2: Total energy	-91573.010455

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-0.451	4.319	0.268	-1.873	-3.165	0.008

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.014

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	13	ALA	0	-0.059	-0.045	2.976	0.043	3.662	-0.032	-1.507	-2.079	0.008
4	A	14	GLU	-1	-0.880	-0.954	4.738	-0.671	-0.394	-0.001	-0.028	-0.249	0.000
5	A	15	ALA	0	-0.078	-0.037	6.434	-0.978	-0.978	0.000	0.000	0.000	0.000
6	A	16	ALA	0	0.083	0.043	7.549	0.195	0.195	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.955	0.973	9.074	0.633	0.633	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.935	0.973	11.064	1.620	1.620	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.042	0.029	12.174	0.074	0.074	0.000	0.000	0.000	0.000
10	A	20	ARG	1	0.867	0.954	11.138	0.282	0.282	0.000	0.000	0.000	0.000
11	A	21	ALA	0	-0.029	-0.012	15.313	0.055	0.055	0.000	0.000	0.000	0.000
12	A	22	THR	0	-0.068	-0.061	16.611	0.029	0.029	0.000	0.000	0.000	0.000
13	A	23	TYR	0	0.002	-0.019	15.801	0.011	0.011	0.000	0.000	0.000	0.000
14	A	24	ARG	1	0.843	0.943	19.435	0.261	0.261	0.000	0.000	0.000	0.000
15	A	25	ASP	-1	-0.971	-0.971	21.916	-0.345	-0.345	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.007	0.013	23.013	0.027	0.027	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.091	-0.036	19.624	0.009	0.009	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.003	-0.003	21.792	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.010	-0.021	20.659	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	30	PRO	0	0.007	0.009	20.286	0.002	0.002	0.000	0.000	0.000	0.000
21	A	31	THR	0	0.001	-0.013	15.528	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	32	SER	0	-0.018	-0.012	15.003	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	33	GLY	0	-0.029	-0.010	13.416	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	34	ILE	0	0.016	-0.004	11.952	-0.208	-0.208	0.000	0.000	0.000	0.000
25	A	35	ALA	0	-0.009	-0.005	8.044	0.035	0.035	0.000	0.000	0.000	0.000
26	A	36	PRO	0	-0.003	0.024	7.461	0.203	0.203	0.000	0.000	0.000	0.000
27	A	37	GLY	0	0.060	0.020	5.796	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	38	PHE	0	-0.067	-0.017	2.557	0.578	1.349	0.302	-0.319	-0.754	0.000
29	A	39	THR	0	0.003	-0.001	7.466	-0.235	-0.235	0.000	0.000	0.000	0.000
30	A	40	GLN	0	0.052	0.053	11.017	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.016	-0.016	13.834	0.044	0.044	0.000	0.000	0.000	0.000
32	A	42	ASN	0	0.010	-0.005	17.309	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	43	MET	0	0.022	-0.011	20.901	0.027	0.027	0.000	0.000	0.000	0.000
34	A	44	ILE	0	-0.008	0.005	23.136	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	45	VAL	0	0.045	0.031	26.455	0.017	0.017	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.043	-0.020	28.419	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	47	PRO	0	0.058	0.030	32.011	0.005	0.005	0.000	0.000	0.000	0.000
38	A	48	ARG	1	1.103	1.051	33.951	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.931	-0.968	34.959	0.036	0.036	0.000	0.000	0.000	0.000
40	A	50	TRP	0	0.006	-0.011	35.262	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	ALA	0	-0.036	-0.002	31.870	0.005	0.005	0.000	0.000	0.000	0.000
42	A	52	PHE	0	-0.018	-0.017	32.480	0.008	0.008	0.000	0.000	0.000	0.000
43	A	53	ASP	-1	-0.781	-0.905	34.278	0.061	0.061	0.000	0.000	0.000	0.000
44	A	54	PHE	0	0.017	0.015	26.793	0.001	0.001	0.000	0.000	0.000	0.000
45	A	55	LEU	0	0.074	0.035	27.445	0.007	0.007	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.042	-0.003	30.489	0.010	0.010	0.000	0.000	0.000	0.000
47	A	57	TYR	0	0.020	-0.026	30.952	0.003	0.003	0.000	0.000	0.000	0.000
48	A	58	ALA	0	0.006	-0.010	27.161	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	GLN	0	-0.047	-0.021	28.342	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	ARG	1	0.848	0.919	29.746	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	61	ASN	0	-0.058	-0.020	30.612	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	62	PRO	0	0.069	0.026	26.303	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.961	0.977	25.170	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	64	PRO	0	-0.009	-0.031	25.182	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	CYS	0	-0.068	-0.007	25.776	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.024	0.022	21.089	0.006	0.006	0.000	0.000	0.000	0.000
57	A	67	VAL	0	-0.001	-0.005	21.393	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.051	-0.019	15.463	0.030	0.030	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.769	-0.898	18.621	0.290	0.290	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.071	-0.025	20.615	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	71	SER	0	0.047	0.053	23.970	0.012	0.012	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.901	-0.951	24.750	0.134	0.134	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.066	-0.069	27.773	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	74	GLY	0	0.033	0.017	30.686	0.000	0.000	0.000	0.000	0.000	0.000
65	A	75	SER	0	-0.061	-0.020	25.598	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	76	PRO	0	0.005	-0.015	24.715	0.009	0.009	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.027	-0.008	20.968	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	78	THR	0	0.021	-0.004	17.306	0.019	0.019	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.018	-0.003	16.345	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.079	-0.035	14.165	0.088	0.088	0.000	0.000	0.000	0.000
71	A	81	ALA	0	0.013	-0.008	12.748	0.046	0.046	0.000	0.000	0.000	0.000
72	A	82	PRO	0	-0.006	0.005	13.175	-0.104	-0.104	0.000	0.000	0.000	0.000
73	A	83	GLY	0	-0.025	-0.011	15.290	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.059	-0.013	15.917	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.805	-0.890	17.878	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	86	LEU	0	0.007	-0.003	19.407	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	87	ARG	1	0.783	0.889	21.971	0.056	0.056	0.000	0.000	0.000	0.000
78	A	88	THR	0	0.031	0.008	22.120	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	ASP	-1	-0.773	-0.885	17.722	-0.243	-0.243	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.047	-0.024	18.158	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	91	PRO	0	-0.030	-0.001	18.936	0.004	0.004	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.009	-0.001	21.729	0.004	0.004	0.000	0.000	0.000	0.000
83	A	93	TYR	0	-0.038	-0.032	22.733	0.005	0.005	0.000	0.000	0.000	0.000
84	A	94	ARG	1	0.837	0.928	26.930	0.085	0.085	0.000	0.000	0.000	0.000
85	A	95	ILE	0	-0.005	0.021	30.044	0.012	0.012	0.000	0.000	0.000	0.000
86	A	96	TRP	0	-0.023	-0.055	30.283	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.827	0.859	34.932	0.046	0.046	0.000	0.000	0.000	0.000
88	A	98	ASP	-1	-0.879	-0.952	38.479	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	99	GLY	0	-0.050	-0.016	38.731	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.851	0.924	38.288	0.020	0.020	0.000	0.000	0.000	0.000
91	A	101	LEU	0	0.001	0.013	32.877	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	ALA	0	-0.062	-0.038	36.088	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.920	-0.974	33.335	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	104	GLU	-1	-0.879	-0.962	29.661	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	105	THR	0	0.039	0.040	29.919	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	106	ALA	0	0.022	0.010	25.956	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	ASP	-1	-0.822	-0.849	25.552	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.030	0.008	26.992	0.012	0.012	0.000	0.000	0.000	0.000
99	A	109	THR	0	-0.072	-0.106	28.395	0.017	0.017	0.000	0.000	0.000	0.000
100	A	110	SER	0	-0.014	-0.021	29.636	0.011	0.011	0.000	0.000	0.000	0.000
101	A	111	ALA	0	0.026	0.015	32.012	0.007	0.007	0.000	0.000	0.000	0.000
102	A	112	TRP	0	-0.025	-0.024	26.106	0.009	0.009	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.023	-0.006	31.489	0.009	0.009	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.853	-0.869	34.257	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	115	ARG	1	0.891	0.946	35.300	0.005	0.005	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.851	-0.919	34.622	0.002	0.002	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.979	-0.984	33.909	0.031	0.031	0.000	0.000	0.000	0.000
108	A	118	LEU	0	-0.012	-0.011	30.279	0.008	0.008	0.000	0.000	0.000	0.000
109	A	119	VAL	0	-0.019	0.010	28.041	0.006	0.006	0.000	0.000	0.000	0.000
110	A	120	ALA	0	0.027	0.004	24.497	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	121	PHE	0	-0.024	-0.025	24.016	0.024	0.024	0.000	0.000	0.000	0.000
112	A	122	LEU	0	0.016	0.016	18.500	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	123	ILE	0	-0.018	-0.019	20.695	0.028	0.028	0.000	0.000	0.000	0.000
114	A	124	GLY	0	0.022	0.015	18.113	0.029	0.029	0.000	0.000	0.000	0.000
115	A	125	CYS	0	-0.029	-0.015	17.020	0.011	0.011	0.000	0.000	0.000	0.000
116	A	126	SER	0	-0.009	0.006	16.756	0.002	0.002	0.000	0.000	0.000	0.000
117	A	127	PHE	0	-0.028	0.001	12.785	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	128	THR	0	0.092	0.051	13.329	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	129	PHE	0	-0.105	-0.058	14.326	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.820	-0.905	14.383	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	131	THR	0	0.003	0.003	10.541	-0.111	-0.111	0.000	0.000	0.000	0.000
122	A	132	PRO	0	0.056	0.015	10.855	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	133	MET	0	-0.002	-0.012	13.018	0.011	0.011	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.028	0.003	15.019	0.012	0.012	0.000	0.000	0.000	0.000
125	A	135	GLU	-1	-0.923	-0.953	9.864	-0.337	-0.337	0.000	0.000	0.000	0.000
126	A	136	ALA	0	-0.066	-0.031	14.521	0.034	0.034	0.000	0.000	0.000	0.000
127	A	137	GLY	0	-0.003	0.001	17.780	0.008	0.008	0.000	0.000	0.000	0.000
128	A	138	ILE	0	-0.066	-0.026	19.480	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.028	-0.022	24.536	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	148	ASN	0	-0.071	-0.051	24.270	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	149	VAL	0	0.024	0.019	23.019	0.009	0.009	0.000	0.000	0.000	0.000
132	A	150	PRO	0	0.047	0.035	26.081	0.010	0.010	0.000	0.000	0.000	0.000
133	A	151	MET	0	-0.023	-0.018	25.606	0.009	0.009	0.000	0.000	0.000	0.000
134	A	152	TYR	0	-0.013	-0.026	30.485	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	153	LEU	0	-0.032	-0.013	33.278	0.009	0.009	0.000	0.000	0.000	0.000
136	A	154	THR	0	-0.051	-0.011	33.965	0.002	0.002	0.000	0.000	0.000	0.000
137	A	155	ASN	0	0.034	0.014	36.818	0.000	0.000	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.931	0.954	32.590	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	157	PRO	0	0.009	-0.002	36.170	0.001	0.001	0.000	0.000	0.000	0.000
140	A	158	CYS	0	-0.054	-0.010	33.383	0.007	0.007	0.000	0.000	0.000	0.000
141	A	159	ARG	1	0.884	0.930	32.894	-0.107	-0.107	0.000	0.000	0.000	0.000
142	A	160	PRO	0	0.031	0.009	35.993	0.002	0.002	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.020	-0.010	35.804	0.008	0.008	0.000	0.000	0.000	0.000
144	A	162	GLY	0	0.051	0.052	37.821	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.787	0.889	39.189	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	164	LEU	0	0.011	0.034	33.899	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	165	LYS	1	0.967	0.962	37.864	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	166	GLY	0	0.058	0.029	37.414	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	167	ASN	0	-0.020	0.007	36.706	0.010	0.010	0.000	0.000	0.000	0.000
150	A	168	MET	0	-0.003	-0.006	29.693	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	VAL	0	0.002	0.009	30.467	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	170	VAL	0	-0.063	-0.052	29.215	0.010	0.010	0.000	0.000	0.000	0.000
153	A	171	SER	0	0.002	0.022	25.536	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	172	MET	0	-0.017	-0.005	27.619	0.012	0.012	0.000	0.000	0.000	0.000
155	A	173	ARG	1	0.833	0.885	19.262	0.025	0.025	0.000	0.000	0.000	0.000
156	A	174	PRO	0	0.025	0.008	26.447	0.015	0.015	0.000	0.000	0.000	0.000
157	A	175	ILE	0	-0.010	0.005	23.969	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	176	PRO	0	0.065	0.033	25.602	0.008	0.008	0.000	0.000	0.000	0.000
159	A	177	ALA	0	0.020	-0.008	28.483	0.010	0.010	0.000	0.000	0.000	0.000
160	A	178	SER	0	-0.037	-0.029	28.584	0.005	0.005	0.000	0.000	0.000	0.000
161	A	179	ARG	1	0.925	0.958	23.325	0.057	0.057	0.000	0.000	0.000	0.000
162	A	180	VAL	0	0.068	0.042	24.718	0.005	0.005	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.032	0.016	26.072	0.010	0.010	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.920	-0.950	22.709	0.079	0.079	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.050	0.015	21.635	0.006	0.006	0.000	0.000	0.000	0.000
166	A	184	ALA	0	-0.046	-0.010	22.007	0.014	0.014	0.000	0.000	0.000	0.000
167	A	185	THR	0	-0.032	-0.031	22.523	0.017	0.017	0.000	0.000	0.000	0.000
168	A	186	ILE	0	-0.080	-0.002	16.505	0.038	0.038	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.014	-0.033	17.425	0.035	0.035	0.000	0.000	0.000	0.000
170	A	188	GLY	0	-0.029	-0.005	18.661	0.026	0.026	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.933	0.985	14.828	-0.266	-0.266	0.000	0.000	0.000	0.000
172	A	197	PRO	0	0.047	0.014	23.973	0.002	0.002	0.000	0.000	0.000	0.000
173	A	198	VAL	0	-0.189	-0.074	26.420	0.011	0.011	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.014	-0.007	29.556	0.008	0.008	0.000	0.000	0.000	0.000
175	A	200	VAL	0	0.012	-0.005	29.685	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	201	GLY	0	0.001	0.023	32.292	0.002	0.002	0.000	0.000	0.000	0.000
177	A	202	ALA	0	0.012	-0.011	35.109	0.000	0.000	0.000	0.000	0.000	0.000
178	A	203	PRO	0	0.094	0.046	36.033	0.004	0.004	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.855	-0.932	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	205	GLN	0	-0.087	-0.043	38.977	0.005	0.005	0.000	0.000	0.000	0.000
181	A	206	ILE	0	-0.078	-0.033	34.308	0.006	0.006	0.000	0.000	0.000	0.000
182	A	207	GLY	0	-0.044	-0.021	38.317	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	208	ILE	0	0.006	0.009	35.133	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	209	SER	0	-0.018	-0.028	39.560	0.001	0.001	0.000	0.000	0.000	0.000
185	A	210	ASP	-1	-0.817	-0.912	40.297	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	211	LEU	0	-0.059	-0.012	34.300	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	212	SER	0	-0.006	-0.018	36.085	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	213	LYS	1	0.917	0.960	37.458	0.046	0.046	0.000	0.000	0.000	0.000
189	A	214	PRO	0	-0.010	0.006	33.269	0.007	0.007	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.830	-0.900	34.518	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	216	PHE	0	-0.078	-0.050	30.571	0.001	0.001	0.000	0.000	0.000	0.000
192	A	217	GLY	0	-0.021	-0.005	32.075	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	218	ASP	-1	-0.742	-0.881	29.877	-0.112	-0.112	0.000	0.000	0.000	0.000
194	A	219	ALA	0	-0.024	-0.022	31.818	0.007	0.007	0.000	0.000	0.000	0.000
195	A	220	VAL	0	-0.009	-0.001	28.601	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	221	ARG	1	0.877	0.936	31.171	0.092	0.092	0.000	0.000	0.000	0.000
197	A	222	ILE	0	-0.010	0.016	31.279	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	223	GLU	-1	-0.869	-0.947	31.123	-0.086	-0.086	0.000	0.000	0.000	0.000
199	A	224	PRO	0	-0.044	-0.033	33.924	0.008	0.008	0.000	0.000	0.000	0.000
200	A	225	GLY	0	0.017	0.016	33.947	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	226	GLU	-1	-0.902	-0.936	28.926	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	227	VAL	0	-0.022	-0.037	30.499	0.006	0.006	0.000	0.000	0.000	0.000
203	A	228	PRO	0	-0.010	-0.002	30.047	0.000	0.000	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.024	0.029	26.047	0.011	0.011	0.000	0.000	0.000	0.000
205	A	230	PHE	0	0.006	-0.010	27.759	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	231	TRP	0	0.033	0.002	22.693	0.006	0.006	0.000	0.000	0.000	0.000
207	A	232	ALA	0	-0.010	0.038	25.574	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	233	CYS	0	0.057	0.008	22.635	0.001	0.001	0.000	0.000	0.000	0.000
209	A	234	GLY	0	0.051	0.005	23.832	0.001	0.001	0.000	0.000	0.000	0.000
210	A	235	VAL	0	0.024	0.014	25.354	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	236	THR	0	0.059	0.053	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	237	PRO	0	-0.018	0.011	26.749	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	238	GLN	0	0.053	0.012	27.716	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.002	-0.015	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	240	ALA	0	-0.055	-0.017	33.139	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	241	VAL	0	0.022	-0.004	32.025	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	242	MET	0	-0.025	-0.004	33.644	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	243	ALA	0	-0.028	-0.012	36.243	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	244	SER	0	-0.077	-0.038	38.247	0.003	0.003	0.000	0.000	0.000	0.000
220	A	245	GLY	0	-0.035	-0.005	39.950	0.002	0.002	0.000	0.000	0.000	0.000
221	A	246	VAL	0	-0.017	-0.002	35.469	0.002	0.002	0.000	0.000	0.000	0.000
222	A	247	PRO	0	-0.031	-0.008	38.187	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	248	PHE	0	0.018	-0.002	33.185	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	249	ALA	0	0.036	0.016	31.984	0.008	0.008	0.000	0.000	0.000	0.000
225	A	250	ILE	0	0.019	0.036	27.334	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	251	THR	0	-0.003	0.020	26.585	0.015	0.015	0.000	0.000	0.000	0.000
227	A	252	HIS	0	0.078	0.075	22.625	0.002	0.002	0.000	0.000	0.000	0.000
228	A	253	ALA	0	0.039	0.013	24.543	0.015	0.015	0.000	0.000	0.000	0.000
229	A	254	PRO	0	-0.064	-0.039	24.098	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	255	GLY	0	0.072	0.030	21.615	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	256	HIS	0	-0.068	-0.030	20.392	-0.056	-0.056	0.000	0.000	0.000	0.000
232	A	257	MET	0	-0.018	-0.009	17.367	0.022	0.022	0.000	0.000	0.000	0.000
233	A	258	PHE	0	0.056	0.024	15.997	-0.050	-0.050	0.000	0.000	0.000	0.000
234	A	259	ILE	0	-0.037	-0.017	10.583	0.056	0.056	0.000	0.000	0.000	0.000
235	A	260	THR	0	-0.039	-0.023	11.128	0.039	0.039	0.000	0.000	0.000	0.000
236	A	261	ASP	-1	-0.795	-0.894	8.490	-0.225	-0.225	0.000	0.000	0.000	0.000
237	A	262	ILE	0	-0.007	-0.008	7.824	0.608	0.608	0.000	0.000	0.000	0.000
238	A	263	PRO	0	0.030	0.028	4.552	-0.624	-0.521	-0.001	-0.019	-0.083	0.000
239	A	264	ASP	-1	-0.819	-0.943	6.565	0.155	0.155	0.000	0.000	0.000	0.000
240	A	265	THR	0	-0.105	-0.053	6.126	-0.107	-0.107	0.000	0.000	0.000	0.000
241	A	266	ALA	0	-0.037	-0.008	9.098	-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:11:THR)