FMO DATABASE

FMODB ID: YZ6V2

Calculation Name: 3OFV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OFV

Chain ID: A

ChEMBL ID:

UniProt ID: D6J9H8

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1980735.261163
FMO2-HF: Nuclear repulsion	1909265.384122
FMO2-HF: Total energy	-71469.87704
FMO2-MP2: Total energy	-71681.527845

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:1:THR)

Summations of interaction energy for fragment #1(A:1: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.
-6.806	-2.562	0.993	-1.916	-3.319	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : -0.002

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	3	LYS	1	0.957	0.985	2.195	-1.643	1.413	0.967	-1.581	-2.441	0.005
4	A	4	LEU	0	-0.022	-0.008	5.022	0.605	0.691	-0.001	-0.005	-0.080	0.000
5	A	5	ILE	0	0.007	0.011	8.495	-0.172	-0.172	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.022	-0.015	10.862	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.034	0.006	14.223	0.035	0.035	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.043	-0.036	17.373	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.017	0.001	20.122	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.034	0.009	23.622	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.045	0.033	26.035	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.062	0.022	27.834	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.008	-0.010	30.972	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.959	-0.987	33.322	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.028	0.024	29.908	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.009	0.020	28.546	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.018	-0.007	28.274	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.069	-0.052	29.597	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.920	0.954	27.592	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.064	-0.051	25.714	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.003	-0.009	24.181	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.039	0.034	22.339	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.010	18.678	0.027	0.027	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.026	-0.022	18.606	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.019	0.016	20.356	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.018	0.003	12.714	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.014	0.005	14.843	0.041	0.041	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.918	-0.967	16.886	0.133	0.133	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.002	0.013	19.032	0.017	0.017	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.012	12.310	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.018	-0.017	16.514	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.987	-0.982	18.050	0.222	0.222	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.876	0.932	18.124	-0.372	-0.372	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.032	-0.017	13.259	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.888	0.954	17.648	-0.295	-0.295	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.009	0.006	17.265	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.002	0.026	18.590	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.035	-0.004	17.208	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.874	0.945	20.508	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.930	-0.972	21.743	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.853	-0.895	18.659	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.055	0.017	21.996	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.880	0.952	19.976	0.148	0.148	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.015	0.005	17.063	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.010	-0.025	20.112	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.079	0.033	20.737	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.040	0.016	20.930	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.005	-0.055	16.563	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.020	-0.021	15.953	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.856	0.915	12.492	-0.425	-0.425	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.028	0.026	11.146	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.016	-0.016	10.909	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.008	-0.007	8.380	-0.146	-0.146	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.004	0.009	7.914	0.445	0.445	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.060	-0.034	8.813	0.108	0.108	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.877	-0.934	5.492	1.473	1.473	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.893	-0.938	8.082	0.346	0.346	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.028	0.000	6.200	0.105	0.105	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.923	0.959	8.413	0.027	0.027	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.005	0.016	10.829	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.015	-0.008	13.525	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.035	0.028	15.866	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.030	-0.006	18.534	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.019	-0.005	20.934	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.025	-0.025	22.835	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.033	0.017	25.375	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.001	0.020	23.205	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.001	-0.019	24.159	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.047	-0.020	24.971	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.014	0.010	20.037	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.009	19.303	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.871	0.955	19.230	0.150	0.150	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.016	0.017	19.024	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.027	0.008	13.951	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.008	0.002	14.976	-0.089	-0.089	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.029	-0.004	16.260	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.007	-0.001	13.215	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.039	0.019	11.647	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.002	-0.008	12.219	-0.133	-0.133	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.091	-0.042	14.960	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.054	-0.038	10.657	0.104	0.104	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.900	0.958	10.582	0.584	0.584	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.015	0.030	6.761	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.002	0.002	6.194	1.117	1.117	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.017	-0.018	7.833	-0.379	-0.379	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.918	-0.947	5.520	-3.739	-3.739	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.840	-0.924	3.195	-7.822	-6.806	0.029	-0.319	-0.725	-0.002
88	A	88	ILE	0	-0.036	-0.015	5.222	0.994	1.024	-0.001	-0.008	-0.021	0.000
89	A	89	LEU	0	-0.007	-0.007	8.258	0.183	0.183	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.042	-0.034	9.783	0.064	0.064	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.001	0.012	13.428	0.058	0.058	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.049	-0.058	15.726	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.726	-0.836	19.260	0.029	0.029	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.826	-0.913	20.999	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.005	-0.013	23.053	0.013	0.013	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.945	-0.972	23.863	0.031	0.031	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.119	-0.039	20.306	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.019	0.001	24.880	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.034	0.008	25.524	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.030	0.026	25.258	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.068	-0.025	21.776	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.050	0.019	17.827	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.904	0.951	16.677	-0.204	-0.204	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.086	0.052	11.141	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.836	0.932	12.245	0.018	0.018	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.092	0.050	7.680	0.017	0.017	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.005	0.016	10.829	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.025	-0.018	13.329	0.091	0.091	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.000	-0.016	16.983	-0.030	-0.030	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.040	0.018	19.097	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.056	0.025	20.804	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.038	-0.011	23.352	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.019	0.004	21.940	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.048	-0.013	22.902	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.030	0.034	22.009	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.012	-0.002	16.966	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.920	0.966	19.566	0.115	0.115	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.774	-0.885	21.534	-0.276	-0.276	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.030	0.011	15.595	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.010	0.003	17.272	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.018	18.304	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.848	0.903	20.056	0.242	0.242	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.030	0.006	13.238	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.010	0.000	16.623	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.100	-0.059	19.275	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.091	0.053	13.110	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.016	-0.005	15.244	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.033	-0.014	10.627	0.192	0.192	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.049	0.029	8.987	-0.231	-0.231	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.011	0.001	4.555	0.734	0.790	-0.001	-0.003	-0.052	0.000
131	A	131	ARG	1	0.824	0.932	9.513	0.185	0.185	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.001	-0.001	12.768	0.121	0.121	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.830	0.905	14.395	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.053	0.014	17.894	0.039	0.039	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.009	0.000	20.265	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.034	-0.018	23.586	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.020	0.018	26.702	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.056	0.004	29.228	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.011	0.003	31.707	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.020	0.017	34.799	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.804	-0.905	36.773	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.871	0.927	31.265	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.024	0.021	36.086	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.866	0.938	37.545	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.023	0.000	31.389	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.032	0.022	32.871	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.039	0.012	33.586	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.000	0.004	30.083	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.034	0.005	28.390	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.050	-0.022	29.969	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.037	0.032	32.400	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.965	0.978	31.923	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.026	-0.001	29.596	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.027	0.011	32.820	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.058	0.013	33.510	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.010	0.003	32.946	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.895	-0.954	30.737	0.075	0.075	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.066	-0.021	27.406	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.974	0.981	28.164	-0.128	-0.128	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.004	0.004	27.911	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.015	-0.016	23.650	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.845	-0.934	23.366	0.168	0.168	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.926	-0.961	23.141	0.208	0.208	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.018	-0.003	21.165	0.032	0.032	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.012	-0.005	19.036	0.044	0.044	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.812	-0.879	18.304	0.381	0.381	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.881	-0.943	17.808	0.518	0.518	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.023	-0.012	15.073	0.076	0.076	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.003	0.007	13.861	0.115	0.115	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.891	0.913	14.263	-0.295	-0.295	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.063	-0.029	12.494	0.083	0.083	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.045	-0.037	9.117	0.160	0.160	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.930	-0.973	9.700	0.853	0.853	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.048	-0.031	11.377	0.054	0.054	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.040	-0.010	6.270	0.101	0.101	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.013	-0.002	5.292	0.131	0.131	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.035	0.001	8.276	-0.216	-0.216	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.752	-0.879	11.141	0.770	0.770	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.024	-0.024	12.471	-0.093	-0.093	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.021	0.020	15.794	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.021	0.022	14.080	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.922	0.958	15.253	-0.740	-0.740	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.060	-0.039	17.254	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.015	-0.010	19.067	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	185	ASN	0	0.022	0.002	17.331	-0.056	-0.056	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.894	0.941	20.092	-0.447	-0.447	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.020	-0.005	23.564	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	HIS	0	0.009	0.005	22.585	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.070	-0.028	24.098	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.011	0.014	25.854	-0.016	-0.016	0.000	0.000	0.000	0.000

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