FMO DATABASE

FMODB ID: MN8MZ

Calculation Name: 3F5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F5T

Chain ID: A

ChEMBL ID:

UniProt ID: A5A5U1

Base Structure: X-ray

Registration Date: 2023-09-22

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1821898.000368
FMO2-HF: Nuclear repulsion	1745393.299711
FMO2-HF: Total energy	-76504.700657
FMO2-MP2: Total energy	-76725.111448

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
-9.015	-3.535	3.147	-3.572	-5.053	-0.02

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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	7	SER	0	0.042	0.026	2.230	-6.889	-4.327	2.600	-2.240	-2.921	-0.013
4	A	8	SER	0	0.039	0.007	2.622	-1.751	0.321	0.531	-1.048	-1.554	-0.007
5	A	9	PHE	0	0.010	0.023	4.123	0.459	0.822	0.000	-0.127	-0.235	0.000
6	A	10	GLN	0	0.014	0.007	6.153	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.015	0.011	7.247	0.081	0.081	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.809	-0.886	8.155	0.449	0.449	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.090	-0.037	9.986	0.014	0.014	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.004	0.001	12.089	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.021	-0.001	11.484	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	TRP	0	-0.048	-0.037	14.006	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.017	-0.016	15.879	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.028	-0.010	17.331	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.793	0.886	14.834	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.800	0.875	19.903	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.941	0.958	22.132	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.041	0.031	24.586	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.019	-0.019	25.354	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-0.864	-0.898	26.169	0.065	0.065	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.073	-0.044	27.890	0.003	0.003	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.859	-0.916	29.349	0.025	0.025	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.034	-0.013	31.383	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.032	0.024	27.820	0.002	0.002	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.765	-0.923	26.411	0.023	0.023	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.004	0.026	27.169	0.005	0.005	0.000	0.000	0.000	0.000
27	A	31	PRO	0	0.037	0.003	25.096	0.007	0.007	0.000	0.000	0.000	0.000
28	A	32	PHE	0	-0.016	-0.003	22.518	0.008	0.008	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.028	0.015	22.409	0.010	0.010	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.814	-0.905	23.223	0.075	0.075	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.883	0.954	19.148	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.008	0.012	18.295	0.021	0.021	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.859	0.920	18.863	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	38	ALA	0	0.013	0.009	17.903	0.018	0.018	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.758	-0.861	13.929	0.225	0.225	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.025	0.010	14.272	0.049	0.049	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.000	-0.002	15.495	0.029	0.029	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.002	-0.003	11.958	0.062	0.062	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.007	0.002	10.092	0.137	0.137	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.911	0.940	11.459	-0.137	-0.137	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.015	0.017	12.487	0.007	0.007	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.810	0.874	6.490	-0.956	-0.956	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.054	0.024	8.106	0.105	0.105	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.046	-0.039	10.080	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.060	-0.034	7.865	-0.053	-0.053	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.054	-0.021	3.616	-0.528	-0.045	0.016	-0.157	-0.343	0.000
47	A	51	GLY	0	-0.016	0.017	7.217	0.012	0.012	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.052	-0.026	7.412	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.832	-0.907	10.369	0.308	0.308	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.028	-0.001	13.147	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.803	-0.844	14.280	0.134	0.134	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.043	-0.038	13.106	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.023	0.010	10.036	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	58	THR	0	0.023	-0.021	11.369	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.753	0.844	13.900	-0.184	-0.184	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.021	0.013	10.269	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.036	0.000	10.482	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.822	0.904	11.457	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.019	0.015	13.328	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.032	-0.015	6.614	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.001	0.004	10.914	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.845	-0.930	13.067	0.029	0.029	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.769	0.865	14.538	0.020	0.020	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.007	0.003	11.521	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.058	-0.023	14.993	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.802	-0.856	18.044	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.022	-0.019	19.583	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.903	-0.944	23.146	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.053	-0.040	20.344	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.772	-0.846	22.529	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.878	0.929	18.502	0.068	0.068	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.030	-0.034	24.389	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.008	0.015	27.657	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.812	0.882	28.579	0.018	0.018	0.000	0.000	0.000	0.000
75	A	79	MET	0	0.024	0.001	33.683	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.080	0.055	31.829	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.043	-0.018	32.905	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.018	-0.014	30.714	0.001	0.001	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.937	0.976	33.363	0.019	0.019	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.002	-0.013	33.344	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.002	0.011	35.449	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.031	-0.027	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.690	-0.779	39.299	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	88	MET	0	-0.087	-0.020	38.258	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	THR	0	0.023	-0.019	38.754	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.036	-0.007	33.177	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.785	-0.828	36.399	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.723	-0.817	38.963	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	93	MET	0	-0.042	-0.016	33.951	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.072	-0.055	34.278	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.774	0.869	35.858	0.020	0.020	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.878	-0.938	37.818	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	97	TRP	0	-0.082	-0.058	39.309	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.030	-0.014	41.321	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	MET	0	-0.041	-0.005	41.652	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.003	-0.001	46.172	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	MET	0	-0.048	-0.029	49.346	0.000	0.000	0.000	0.000	0.000	0.000
98	A	102	PRO	0	-0.016	-0.015	44.121	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.893	0.960	45.551	0.026	0.026	0.000	0.000	0.000	0.000
100	A	104	GLN	0	0.029	0.002	39.516	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.910	0.966	40.131	0.036	0.036	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.054	0.026	34.352	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.046	-0.036	37.210	0.002	0.002	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.041	0.025	35.445	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.011	-0.030	31.177	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.004	0.018	32.558	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.062	-0.028	34.878	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.014	0.005	36.587	0.002	0.002	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.847	0.907	37.232	0.039	0.039	0.000	0.000	0.000	0.000
110	A	114	MET	0	0.023	0.015	42.046	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.728	-0.861	45.540	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.009	0.002	48.180	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.019	0.006	51.306	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.040	-0.007	50.204	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	MET	0	0.041	0.043	53.324	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.855	-0.905	56.645	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.778	0.880	54.474	0.017	0.017	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.028	-0.007	55.704	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	ILE	0	0.020	-0.001	49.683	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.042	-0.016	48.516	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.021	-0.003	45.137	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.847	0.891	42.953	0.019	0.019	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.010	-0.026	39.847	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	128	ASN	0	0.018	0.011	35.825	0.003	0.003	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.000	-0.009	35.033	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.042	0.024	32.403	0.003	0.003	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.003	-0.004	34.799	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.015	-0.010	34.514	0.001	0.001	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.017	-0.013	37.817	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.919	-0.960	41.170	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.815	0.876	36.789	0.028	0.028	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.000	0.007	37.230	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.863	-0.902	33.263	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	138	THR	0	-0.021	-0.018	30.145	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.005	0.002	33.553	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.048	-0.030	30.123	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.017	-0.015	32.943	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.009	0.002	35.771	0.002	0.002	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.772	0.870	37.714	0.029	0.029	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.012	0.008	41.949	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.025	-0.018	42.238	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.004	-0.029	47.717	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.784	-0.860	51.070	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.897	-0.917	52.892	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.005	-0.004	49.313	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.009	-0.006	47.481	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.013	-0.002	41.416	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.014	-0.001	45.411	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.029	-0.004	44.132	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.791	-0.864	38.012	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.008	-0.002	37.848	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.030	0.012	33.614	0.000	0.000	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.005	0.012	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	LEU	0	0.020	0.006	29.772	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	PRO	0	-0.020	-0.017	24.428	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.039	-0.023	25.578	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.009	-0.005	21.384	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.011	0.003	25.094	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.034	0.036	27.913	0.004	0.004	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.018	0.012	29.209	0.004	0.004	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.023	-0.013	32.916	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.062	0.011	35.681	0.000	0.000	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.794	-0.863	38.687	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.844	-0.899	36.552	-0.039	-0.039	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.002	-0.004	37.100	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.840	0.915	39.775	0.026	0.026	0.000	0.000	0.000	0.000
167	A	171	ASN	0	-0.041	-0.031	42.569	0.002	0.002	0.000	0.000	0.000	0.000
168	A	172	ALA	0	-0.025	-0.018	40.365	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.017	0.000	42.179	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.017	0.016	44.658	0.001	0.001	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.051	-0.030	44.905	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.033	-0.011	43.509	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.006	0.002	46.601	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.067	0.039	49.770	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.063	-0.037	49.435	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.001	-0.017	47.922	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.871	-0.949	51.614	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	182	TRP	0	-0.080	-0.027	54.366	0.001	0.001	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.095	-0.055	54.369	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.872	-0.938	56.692	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	185	ASN	0	-0.098	-0.061	53.879	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.006	-0.006	56.088	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.007	-0.001	50.474	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.795	0.870	52.018	0.016	0.016	0.000	0.000	0.000	0.000
185	A	189	VAL	0	0.002	-0.002	47.619	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.012	-0.027	45.108	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.850	-0.931	48.230	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.052	-0.056	42.524	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	ILE	0	0.013	0.004	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	194	GLN	0	-0.016	-0.013	45.186	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.856	0.940	47.035	0.013	0.013	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.048	-0.021	42.291	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.007	0.012	42.477	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)