FMO DATABASE

FMODB ID: RY848

Calculation Name: 2F1M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F1M

Chain ID: A

ChEMBL ID:

UniProt ID: P0AE06

Base Structure: X-ray

Registration Date: 2023-09-27

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	229
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2080351.784232
FMO2-HF: Nuclear repulsion	1994461.556926
FMO2-HF: Total energy	-85890.227306
FMO2-MP2: Total energy	-86142.669363

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:53:THR)

Summations of interaction energy for fragment #1(A:53: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.
-14.962	-20.517	22.705	-9.808	-7.341	-0.054

Interaction energy analysis for fragmet #1(A:53:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.026

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	55	GLU	-1	-0.983	-1.003	3.858	-0.832	0.943	-0.020	-0.909	-0.845	0.002
4	A	56	LEU	0	0.047	0.029	6.338	0.040	0.040	0.000	0.000	0.000	0.000
5	A	57	PRO	0	-0.036	-0.013	9.557	0.258	0.258	0.000	0.000	0.000	0.000
6	A	58	GLY	0	0.065	0.025	12.975	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	59	ARG	1	0.908	0.967	14.095	0.331	0.331	0.000	0.000	0.000	0.000
8	A	60	THR	0	0.036	0.023	16.870	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	61	SER	0	-0.034	-0.027	18.400	0.013	0.013	0.000	0.000	0.000	0.000
10	A	62	ALA	0	0.041	0.007	21.131	0.008	0.008	0.000	0.000	0.000	0.000
11	A	63	TYR	0	0.025	0.047	21.749	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	64	ARG	1	0.920	0.944	23.891	0.071	0.071	0.000	0.000	0.000	0.000
13	A	65	ILE	0	0.006	0.006	27.678	0.011	0.011	0.000	0.000	0.000	0.000
14	A	66	ALA	0	-0.008	0.002	30.230	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	67	GLU	-1	-0.855	-0.915	33.971	-0.067	-0.067	0.000	0.000	0.000	0.000
16	A	68	VAL	0	-0.021	-0.012	36.882	0.002	0.002	0.000	0.000	0.000	0.000
17	A	69	ARG	1	0.797	0.860	39.595	0.061	0.061	0.000	0.000	0.000	0.000
18	A	70	PRO	0	0.011	0.024	42.986	0.002	0.002	0.000	0.000	0.000	0.000
19	A	71	GLN	0	0.035	0.012	45.347	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	72	VAL	0	-0.030	-0.020	48.309	0.000	0.000	0.000	0.000	0.000	0.000
21	A	73	SER	0	0.048	0.037	50.945	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	74	GLY	0	0.037	0.056	53.323	0.002	0.002	0.000	0.000	0.000	0.000
23	A	75	ILE	0	0.032	0.026	53.372	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	76	ILE	0	-0.039	-0.006	48.052	0.001	0.001	0.000	0.000	0.000	0.000
25	A	77	LEU	0	0.006	0.004	51.228	0.001	0.001	0.000	0.000	0.000	0.000
26	A	78	LYS	1	0.945	0.973	47.532	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	79	ARG	1	0.921	0.984	42.060	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	80	ASN	0	-0.085	-0.058	43.969	0.005	0.005	0.000	0.000	0.000	0.000
29	A	81	PHE	0	0.033	0.029	38.830	0.004	0.004	0.000	0.000	0.000	0.000
30	A	82	LYS	1	0.968	0.971	38.543	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	83	GLU	-1	-0.873	-0.920	37.539	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	84	GLY	0	0.002	0.005	33.204	0.004	0.004	0.000	0.000	0.000	0.000
33	A	85	SER	0	-0.086	-0.060	32.642	0.008	0.008	0.000	0.000	0.000	0.000
34	A	86	ASP	-1	-0.840	-0.943	29.948	0.034	0.034	0.000	0.000	0.000	0.000
35	A	87	ILE	0	-0.044	-0.027	32.848	0.002	0.002	0.000	0.000	0.000	0.000
36	A	88	GLU	-1	-0.865	-0.941	33.801	0.025	0.025	0.000	0.000	0.000	0.000
37	A	89	ALA	0	-0.008	-0.017	35.195	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	90	GLY	0	-0.010	0.000	36.957	0.004	0.004	0.000	0.000	0.000	0.000
39	A	91	VAL	0	-0.033	-0.013	39.896	0.002	0.002	0.000	0.000	0.000	0.000
40	A	92	SER	0	-0.050	-0.026	41.683	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	93	LEU	0	0.011	0.009	38.730	0.003	0.003	0.000	0.000	0.000	0.000
42	A	94	TYR	0	0.033	-0.018	41.928	0.002	0.002	0.000	0.000	0.000	0.000
43	A	95	GLN	0	-0.069	-0.019	45.948	0.001	0.001	0.000	0.000	0.000	0.000
44	A	96	ILE	0	0.008	0.005	49.097	0.000	0.000	0.000	0.000	0.000	0.000
45	A	97	ASP	-1	-0.877	-0.954	51.715	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	98	PRO	0	0.009	0.012	54.894	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	99	ALA	0	0.007	0.019	56.572	0.000	0.000	0.000	0.000	0.000	0.000
48	A	100	THR	0	0.030	-0.001	59.905	0.000	0.000	0.000	0.000	0.000	0.000
49	A	101	TYR	0	-0.013	-0.056	55.286	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	102	GLN	0	-0.004	-0.009	59.234	0.000	0.000	0.000	0.000	0.000	0.000
51	A	103	ALA	0	0.033	0.023	60.528	0.000	0.000	0.000	0.000	0.000	0.000
52	A	104	THR	0	-0.013	-0.009	61.409	0.000	0.000	0.000	0.000	0.000	0.000
53	A	105	TYR	0	-0.012	-0.004	59.993	0.000	0.000	0.000	0.000	0.000	0.000
54	A	106	ASP	-1	-0.891	-0.957	62.307	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	107	SER	0	-0.049	-0.024	65.426	0.000	0.000	0.000	0.000	0.000	0.000
56	A	108	ALA	0	0.045	0.027	64.006	0.000	0.000	0.000	0.000	0.000	0.000
57	A	109	LYS	1	0.903	0.943	61.942	0.006	0.006	0.000	0.000	0.000	0.000
58	A	110	GLY	0	0.000	0.009	66.634	0.001	0.001	0.000	0.000	0.000	0.000
59	A	111	ASP	-1	-0.918	-0.964	69.118	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	112	LEU	0	-0.041	-0.019	65.860	0.000	0.000	0.000	0.000	0.000	0.000
61	A	113	ALA	0	-0.011	-0.008	69.542	0.000	0.000	0.000	0.000	0.000	0.000
62	A	114	LYS	1	0.960	0.982	71.934	0.009	0.009	0.000	0.000	0.000	0.000
63	A	115	ALA	0	0.042	0.032	71.777	0.000	0.000	0.000	0.000	0.000	0.000
64	A	116	GLN	0	0.008	-0.007	69.016	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	117	ALA	0	-0.030	0.004	73.685	0.000	0.000	0.000	0.000	0.000	0.000
66	A	118	ALA	0	-0.012	-0.012	77.035	0.000	0.000	0.000	0.000	0.000	0.000
67	A	119	ALA	0	0.033	0.003	75.104	0.000	0.000	0.000	0.000	0.000	0.000
68	A	120	ASN	0	-0.018	-0.013	76.977	0.000	0.000	0.000	0.000	0.000	0.000
69	A	121	ILE	0	-0.006	-0.014	78.448	0.000	0.000	0.000	0.000	0.000	0.000
70	A	122	ALA	0	0.026	0.013	80.222	0.000	0.000	0.000	0.000	0.000	0.000
71	A	123	GLN	0	-0.019	0.003	78.351	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	124	LEU	0	-0.035	-0.033	80.865	0.000	0.000	0.000	0.000	0.000	0.000
73	A	125	THR	0	-0.060	-0.037	83.701	0.000	0.000	0.000	0.000	0.000	0.000
74	A	126	VAL	0	0.098	0.069	82.355	0.000	0.000	0.000	0.000	0.000	0.000
75	A	127	ASN	0	0.024	0.001	81.533	0.000	0.000	0.000	0.000	0.000	0.000
76	A	128	ARG	1	0.878	0.940	85.550	0.007	0.007	0.000	0.000	0.000	0.000
77	A	129	TYR	0	0.043	0.018	88.426	0.000	0.000	0.000	0.000	0.000	0.000
78	A	130	GLN	0	0.034	0.019	84.623	0.000	0.000	0.000	0.000	0.000	0.000
79	A	131	LYS	1	0.881	0.943	88.254	0.006	0.006	0.000	0.000	0.000	0.000
80	A	132	LEU	0	0.017	0.012	90.908	0.000	0.000	0.000	0.000	0.000	0.000
81	A	133	LEU	0	0.005	0.026	89.103	0.000	0.000	0.000	0.000	0.000	0.000
82	A	134	GLY	0	-0.017	-0.001	93.499	0.000	0.000	0.000	0.000	0.000	0.000
83	A	135	THR	0	-0.046	-0.032	96.568	0.000	0.000	0.000	0.000	0.000	0.000
84	A	136	GLN	0	-0.028	-0.044	98.779	0.000	0.000	0.000	0.000	0.000	0.000
85	A	137	TYR	0	-0.028	-0.012	97.952	0.000	0.000	0.000	0.000	0.000	0.000
86	A	138	ILE	0	-0.020	0.026	92.805	0.000	0.000	0.000	0.000	0.000	0.000
87	A	139	SER	0	-0.007	0.001	95.189	0.000	0.000	0.000	0.000	0.000	0.000
88	A	140	LYS	1	0.964	0.958	89.732	0.014	0.014	0.000	0.000	0.000	0.000
89	A	141	GLN	0	0.017	0.015	90.662	0.000	0.000	0.000	0.000	0.000	0.000
90	A	142	GLU	-1	-0.803	-0.896	90.444	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	143	TYR	0	-0.030	-0.021	84.910	0.000	0.000	0.000	0.000	0.000	0.000
92	A	144	ASP	-1	-0.864	-0.949	86.439	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	145	GLN	0	-0.063	-0.016	85.655	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	146	ALA	0	0.003	-0.003	85.457	0.000	0.000	0.000	0.000	0.000	0.000
95	A	147	LEU	0	-0.019	-0.029	82.252	0.000	0.000	0.000	0.000	0.000	0.000
96	A	148	ALA	0	-0.014	0.008	81.125	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	149	ASP	-1	-0.863	-0.920	80.630	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	150	ALA	0	0.003	0.001	79.360	0.000	0.000	0.000	0.000	0.000	0.000
99	A	151	GLN	0	-0.031	-0.015	74.174	0.000	0.000	0.000	0.000	0.000	0.000
100	A	152	GLN	0	0.042	0.026	75.709	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	153	ALA	0	-0.017	-0.020	75.754	0.000	0.000	0.000	0.000	0.000	0.000
102	A	154	ASN	0	-0.003	-0.023	73.302	0.000	0.000	0.000	0.000	0.000	0.000
103	A	155	ALA	0	-0.022	0.005	71.404	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	156	ALA	0	-0.004	0.011	70.541	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	157	VAL	0	0.000	-0.007	69.377	0.000	0.000	0.000	0.000	0.000	0.000
106	A	158	THR	0	-0.044	-0.021	66.215	0.000	0.000	0.000	0.000	0.000	0.000
107	A	159	ALA	0	0.007	-0.003	66.202	0.000	0.000	0.000	0.000	0.000	0.000
108	A	160	ALA	0	0.030	0.008	65.840	0.000	0.000	0.000	0.000	0.000	0.000
109	A	161	LYS	1	0.933	0.964	63.728	0.014	0.014	0.000	0.000	0.000	0.000
110	A	162	ALA	0	0.022	0.013	61.508	0.000	0.000	0.000	0.000	0.000	0.000
111	A	163	ALA	0	0.001	0.011	61.077	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	164	VAL	0	-0.010	-0.006	61.177	0.000	0.000	0.000	0.000	0.000	0.000
113	A	165	GLU	-1	-0.845	-0.913	55.258	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	166	THR	0	0.001	0.001	57.152	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	167	ALA	0	0.004	-0.004	56.858	0.000	0.000	0.000	0.000	0.000	0.000
116	A	168	ARG	1	0.847	0.914	53.235	0.015	0.015	0.000	0.000	0.000	0.000
117	A	169	ILE	0	-0.023	-0.012	51.598	0.001	0.001	0.000	0.000	0.000	0.000
118	A	170	ASN	0	0.010	0.002	52.491	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	171	LEU	0	0.012	0.018	53.688	0.000	0.000	0.000	0.000	0.000	0.000
120	A	172	ALA	0	-0.017	-0.016	50.630	0.001	0.001	0.000	0.000	0.000	0.000
121	A	173	TYR	0	-0.021	-0.012	45.723	0.000	0.000	0.000	0.000	0.000	0.000
122	A	174	THR	0	-0.042	-0.007	49.306	0.000	0.000	0.000	0.000	0.000	0.000
123	A	175	LYS	1	0.937	0.978	45.815	0.003	0.003	0.000	0.000	0.000	0.000
124	A	176	VAL	0	0.029	0.011	43.443	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	177	THR	0	-0.019	-0.013	41.392	0.002	0.002	0.000	0.000	0.000	0.000
126	A	178	SER	0	0.009	-0.011	35.519	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	179	PRO	0	0.024	0.003	36.151	0.004	0.004	0.000	0.000	0.000	0.000
128	A	180	ILE	0	-0.007	0.002	30.626	0.000	0.000	0.000	0.000	0.000	0.000
129	A	181	SER	0	0.042	0.040	31.734	0.000	0.000	0.000	0.000	0.000	0.000
130	A	182	GLY	0	-0.029	-0.020	29.826	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	183	ARG	1	0.905	0.992	28.406	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	184	ILE	0	0.000	0.007	30.929	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	185	GLY	0	0.013	0.009	33.697	0.006	0.006	0.000	0.000	0.000	0.000
134	A	186	LYS	1	0.953	0.955	34.403	0.018	0.018	0.000	0.000	0.000	0.000
135	A	187	SER	0	-0.045	-0.008	37.619	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	188	ASN	0	-0.089	-0.064	38.891	0.002	0.002	0.000	0.000	0.000	0.000
137	A	189	VAL	0	-0.014	-0.003	42.282	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	190	THR	0	0.010	0.007	45.490	0.002	0.002	0.000	0.000	0.000	0.000
139	A	191	GLU	-1	-0.884	-0.968	47.929	0.002	0.002	0.000	0.000	0.000	0.000
140	A	192	GLY	0	0.022	0.009	49.990	0.000	0.000	0.000	0.000	0.000	0.000
141	A	193	ALA	0	-0.030	0.005	49.779	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	194	LEU	0	0.003	-0.001	51.814	0.001	0.001	0.000	0.000	0.000	0.000
143	A	195	VAL	0	-0.022	-0.005	48.081	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	196	GLN	0	0.010	-0.023	50.135	0.003	0.003	0.000	0.000	0.000	0.000
145	A	197	ASN	0	-0.057	-0.032	49.411	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	198	GLY	0	0.061	0.030	47.547	0.000	0.000	0.000	0.000	0.000	0.000
147	A	199	GLN	0	-0.016	0.016	45.903	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	200	ALA	0	0.056	0.014	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	201	THR	0	-0.010	0.013	42.214	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	202	ALA	0	0.043	0.031	39.074	0.003	0.003	0.000	0.000	0.000	0.000
151	A	203	LEU	0	-0.001	0.007	41.162	0.001	0.001	0.000	0.000	0.000	0.000
152	A	204	ALA	0	0.038	0.027	37.926	0.004	0.004	0.000	0.000	0.000	0.000
153	A	205	THR	0	0.013	0.009	32.447	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	206	VAL	0	-0.008	-0.001	31.902	0.006	0.006	0.000	0.000	0.000	0.000
155	A	207	GLN	0	-0.004	-0.011	27.364	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	208	GLN	0	0.057	0.025	25.827	0.008	0.008	0.000	0.000	0.000	0.000
157	A	209	LEU	0	-0.027	-0.017	24.334	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	210	ASP	-1	-0.849	-0.947	22.410	0.070	0.070	0.000	0.000	0.000	0.000
159	A	211	PRO	0	0.011	0.015	20.581	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	212	ILE	0	-0.057	-0.009	17.629	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	213	TYR	0	-0.040	-0.052	17.372	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.034	-0.034	12.715	0.040	0.040	0.000	0.000	0.000	0.000
163	A	215	ASP	-1	-0.858	-0.912	14.174	-0.500	-0.500	0.000	0.000	0.000	0.000
164	A	216	VAL	0	-0.026	-0.020	9.879	0.021	0.021	0.000	0.000	0.000	0.000
165	A	217	THR	0	-0.019	-0.011	12.807	0.003	0.003	0.000	0.000	0.000	0.000
166	A	218	GLN	0	0.099	0.050	10.198	-0.362	-0.362	0.000	0.000	0.000	0.000
167	A	219	SER	0	0.008	0.010	13.206	0.161	0.161	0.000	0.000	0.000	0.000
168	A	220	SER	0	0.042	-0.011	15.139	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	221	ASN	0	-0.083	-0.042	16.675	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	222	ASP	-1	-0.902	-0.938	11.342	-1.870	-1.870	0.000	0.000	0.000	0.000
171	A	223	MET	0	-0.086	-0.016	12.104	-0.148	-0.148	0.000	0.000	0.000	0.000
172	A	241	LYS	1	0.977	0.962	12.280	0.065	0.065	0.000	0.000	0.000	0.000
173	A	242	ALA	0	-0.003	0.011	8.255	0.142	0.142	0.000	0.000	0.000	0.000
174	A	243	LYS	1	0.960	0.991	6.671	-1.373	-1.373	0.000	0.000	0.000	0.000
175	A	244	VAL	0	0.049	0.028	5.963	-0.632	-0.632	0.000	0.000	0.000	0.000
176	A	245	SER	0	-0.014	-0.003	6.465	0.433	0.433	0.000	0.000	0.000	0.000
177	A	246	LEU	0	0.015	0.007	8.101	-0.250	-0.250	0.000	0.000	0.000	0.000
178	A	247	ILE	0	-0.062	-0.015	7.863	0.254	0.254	0.000	0.000	0.000	0.000
179	A	248	THR	0	-0.024	-0.032	11.474	-0.125	-0.125	0.000	0.000	0.000	0.000
180	A	249	SER	0	0.006	-0.011	15.215	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	250	ASP	-1	-0.919	-0.939	14.878	0.045	0.045	0.000	0.000	0.000	0.000
182	A	251	GLY	0	0.037	0.007	13.794	0.020	0.020	0.000	0.000	0.000	0.000
183	A	252	ILE	0	-0.080	-0.037	12.924	0.144	0.144	0.000	0.000	0.000	0.000
184	A	253	LYS	1	0.990	0.993	10.928	-0.991	-0.991	0.000	0.000	0.000	0.000
185	A	254	PHE	0	0.026	0.011	12.955	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	255	PRO	0	-0.004	0.010	13.626	0.085	0.085	0.000	0.000	0.000	0.000
187	A	256	GLN	0	-0.059	-0.030	14.682	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	257	ASP	-1	-0.882	-0.937	10.926	1.149	1.149	0.000	0.000	0.000	0.000
189	A	258	GLY	0	-0.019	-0.015	10.792	-0.086	-0.086	0.000	0.000	0.000	0.000
190	A	259	THR	0	-0.054	-0.024	10.402	0.005	0.005	0.000	0.000	0.000	0.000
191	A	260	LEU	0	0.038	0.001	10.138	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	261	GLU	-1	-0.866	-0.905	12.983	-0.190	-0.190	0.000	0.000	0.000	0.000
193	A	262	PHE	0	0.016	0.003	16.791	0.052	0.052	0.000	0.000	0.000	0.000
194	A	263	SER	0	-0.076	-0.052	16.876	-0.069	-0.069	0.000	0.000	0.000	0.000
195	A	264	ASP	-1	-0.925	-0.951	17.616	-0.375	-0.375	0.000	0.000	0.000	0.000
196	A	265	VAL	0	-0.030	-0.003	15.819	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	266	THR	0	-0.015	0.000	18.151	0.080	0.080	0.000	0.000	0.000	0.000
198	A	267	VAL	0	-0.010	-0.014	19.059	-0.063	-0.063	0.000	0.000	0.000	0.000
199	A	268	ASP	-1	-0.895	-0.938	21.047	-0.367	-0.367	0.000	0.000	0.000	0.000
200	A	269	GLN	0	-0.005	0.006	22.950	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	270	THR	0	-0.039	-0.022	26.459	0.013	0.013	0.000	0.000	0.000	0.000
202	A	271	THR	0	-0.074	-0.036	22.453	0.000	0.000	0.000	0.000	0.000	0.000
203	A	272	GLY	0	0.038	0.023	21.636	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	273	SER	0	-0.015	-0.021	17.982	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	274	ILE	0	0.012	-0.002	14.478	0.062	0.062	0.000	0.000	0.000	0.000
206	A	275	THR	0	-0.017	-0.001	14.669	-0.098	-0.098	0.000	0.000	0.000	0.000
207	A	276	LEU	0	-0.011	-0.015	10.209	0.022	0.022	0.000	0.000	0.000	0.000
208	A	277	ARG	1	0.942	0.978	14.109	0.379	0.379	0.000	0.000	0.000	0.000
209	A	278	ALA	0	-0.024	-0.011	11.282	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	279	ILE	0	-0.026	-0.023	13.342	0.060	0.060	0.000	0.000	0.000	0.000
211	A	280	PHE	0	0.003	-0.005	10.247	0.025	0.025	0.000	0.000	0.000	0.000
212	A	281	PRO	0	0.019	0.027	15.627	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	282	ASN	0	-0.050	-0.044	18.155	0.064	0.064	0.000	0.000	0.000	0.000
214	A	283	PRO	0	0.056	0.040	20.625	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	284	ASP	-1	-0.924	-0.964	22.780	0.201	0.201	0.000	0.000	0.000	0.000
216	A	285	HIS	1	0.816	0.909	23.996	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	286	THR	0	0.001	0.002	21.224	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	287	MET	0	-0.033	0.008	15.989	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	288	MET	0	0.037	0.008	20.740	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	289	PRO	0	0.006	0.012	21.290	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	290	GLY	0	-0.061	-0.039	21.832	0.013	0.013	0.000	0.000	0.000	0.000
222	A	291	MET	0	-0.030	-0.002	19.140	0.015	0.015	0.000	0.000	0.000	0.000
223	A	292	PHE	0	-0.029	-0.026	18.007	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	293	VAL	0	0.017	0.004	13.032	0.056	0.056	0.000	0.000	0.000	0.000
225	A	294	ARG	1	0.945	0.995	9.968	0.247	0.247	0.000	0.000	0.000	0.000
226	A	295	ALA	0	0.052	0.017	8.762	0.255	0.255	0.000	0.000	0.000	0.000
227	A	296	ARG	1	0.948	0.978	3.072	-3.751	-3.034	0.098	-0.219	-0.597	0.000
228	A	297	LEU	0	0.025	0.011	3.392	0.819	1.699	0.005	-0.404	-0.480	-0.001
229	A	298	GLU	-1	-0.946	-0.964	1.741	-7.751	-16.678	22.622	-8.276	-5.419	-0.055

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:THR)