FMO DATABASE

FMODB ID: 7214K

Calculation Name: 3BIL-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BIL

Chain ID: B

ChEMBL ID:

UniProt ID: Q8NQQ9

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3136296.79607
FMO2-HF: Nuclear repulsion	3039488.583454
FMO2-HF: Total energy	-96808.212617
FMO2-MP2: Total energy	-97087.918444

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(B:67:THR)

Summations of interaction energy for fragment #1(B:67: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.
-37.912	-31.422	17.896	-10.882	-13.506	-0.051

Interaction energy analysis for fragmet #1(B:67:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.027

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	B	69	GLY	0	0.026	0.005	3.580	0.239	2.576	0.005	-1.229	-1.113	0.004
4	B	70	VAL	0	-0.032	-0.017	5.702	0.142	0.142	0.000	0.000	0.000	0.000
5	B	71	ILE	0	0.006	0.008	9.226	0.268	0.268	0.000	0.000	0.000	0.000
6	B	72	VAL	0	0.021	0.013	12.255	0.000	0.000	0.000	0.000	0.000	0.000
7	B	73	PRO	0	0.027	0.037	15.440	0.051	0.051	0.000	0.000	0.000	0.000
8	B	74	SER	0	0.042	-0.007	18.428	0.063	0.063	0.000	0.000	0.000	0.000
9	B	75	LEU	0	0.020	0.003	14.351	-0.012	-0.012	0.000	0.000	0.000	0.000
10	B	76	ILE	0	-0.011	-0.002	18.753	0.035	0.035	0.000	0.000	0.000	0.000
11	B	77	ASN	0	0.010	0.008	21.981	0.027	0.027	0.000	0.000	0.000	0.000
12	B	78	HIS	0	0.022	0.002	21.162	-0.023	-0.023	0.000	0.000	0.000	0.000
13	B	79	TYR	0	-0.003	-0.020	21.177	0.009	0.009	0.000	0.000	0.000	0.000
14	B	80	PHE	0	0.061	0.016	18.130	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	81	ALA	0	-0.007	0.001	16.877	-0.025	-0.025	0.000	0.000	0.000	0.000
16	B	82	ALA	0	-0.010	0.004	16.437	0.034	0.034	0.000	0.000	0.000	0.000
17	B	83	MET	0	0.017	0.014	15.372	-0.020	-0.020	0.000	0.000	0.000	0.000
18	B	84	VAL	0	0.001	-0.010	11.898	-0.069	-0.069	0.000	0.000	0.000	0.000
19	B	85	THR	0	-0.059	-0.025	11.521	0.058	0.058	0.000	0.000	0.000	0.000
20	B	86	GLU	-1	-0.827	-0.919	12.574	0.109	0.109	0.000	0.000	0.000	0.000
21	B	87	ILE	0	0.016	0.028	8.903	-0.044	-0.044	0.000	0.000	0.000	0.000
22	B	88	GLN	0	0.040	0.025	7.502	0.000	0.000	0.000	0.000	0.000	0.000
23	B	89	SER	0	-0.075	-0.037	8.958	0.275	0.275	0.000	0.000	0.000	0.000
24	B	90	THR	0	-0.042	-0.042	11.373	0.124	0.124	0.000	0.000	0.000	0.000
25	B	91	ALA	0	0.027	0.015	5.755	-0.026	-0.026	0.000	0.000	0.000	0.000
26	B	92	SER	0	-0.029	-0.017	6.764	0.130	0.130	0.000	0.000	0.000	0.000
27	B	93	LYS	1	0.822	0.908	8.145	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	94	ALA	0	-0.008	0.008	7.869	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	95	GLY	0	-0.044	-0.012	6.801	-0.368	-0.368	0.000	0.000	0.000	0.000
30	B	96	LEU	0	-0.033	-0.017	2.064	-0.317	-0.089	3.034	-1.193	-2.069	-0.003
31	B	97	ALA	0	-0.003	-0.001	2.378	-5.415	-2.510	2.148	-2.018	-3.035	0.016
32	B	98	THR	0	-0.011	-0.028	2.511	-5.523	-4.745	2.198	-1.449	-1.527	-0.017
33	B	99	ILE	0	-0.014	0.006	2.555	0.382	1.044	0.727	-0.226	-1.163	0.001
34	B	100	ILE	0	0.003	0.002	5.339	-0.570	-0.568	-0.001	-0.001	0.000	0.000
35	B	101	THR	0	-0.031	-0.018	8.907	0.151	0.151	0.000	0.000	0.000	0.000
36	B	102	ASN	0	0.000	-0.029	11.374	-0.070	-0.070	0.000	0.000	0.000	0.000
37	B	103	SER	0	0.013	0.007	15.180	0.017	0.017	0.000	0.000	0.000	0.000
38	B	104	ASN	0	-0.043	-0.021	17.673	0.033	0.033	0.000	0.000	0.000	0.000
39	B	105	GLU	-1	-0.733	-0.847	20.711	-0.259	-0.259	0.000	0.000	0.000	0.000
40	B	106	ASP	-1	-0.787	-0.833	21.915	-0.249	-0.249	0.000	0.000	0.000	0.000
41	B	107	ALA	0	0.060	0.026	20.362	-0.035	-0.035	0.000	0.000	0.000	0.000
42	B	108	THR	0	-0.066	-0.051	20.219	-0.041	-0.041	0.000	0.000	0.000	0.000
43	B	109	THR	0	-0.046	-0.048	16.757	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	110	MET	0	-0.023	0.016	15.965	-0.055	-0.055	0.000	0.000	0.000	0.000
45	B	111	SER	0	-0.019	-0.020	15.438	-0.084	-0.084	0.000	0.000	0.000	0.000
46	B	112	GLY	0	0.035	0.015	16.148	-0.059	-0.059	0.000	0.000	0.000	0.000
47	B	113	SER	0	-0.050	-0.045	11.999	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	114	LEU	0	-0.022	-0.014	11.104	-0.183	-0.183	0.000	0.000	0.000	0.000
49	B	115	GLU	-1	-0.957	-0.969	11.965	-0.622	-0.622	0.000	0.000	0.000	0.000
50	B	116	PHE	0	-0.008	0.003	8.301	-0.046	-0.046	0.000	0.000	0.000	0.000
51	B	117	LEU	0	0.013	-0.002	5.759	-0.021	-0.021	0.000	0.000	0.000	0.000
52	B	118	THR	0	0.034	0.020	7.265	-0.444	-0.444	0.000	0.000	0.000	0.000
53	B	119	SER	0	-0.067	-0.041	9.703	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	120	HIS	0	-0.140	-0.074	6.784	0.463	0.463	0.000	0.000	0.000	0.000
55	B	121	GLY	0	-0.052	-0.013	6.176	0.219	0.219	0.000	0.000	0.000	0.000
56	B	122	VAL	0	-0.027	-0.012	2.516	-1.437	-0.692	0.357	-0.248	-0.856	-0.001
57	B	123	ASP	-1	-0.875	-0.947	1.871	-21.880	-23.173	9.429	-4.511	-3.625	-0.051
58	B	124	GLY	0	0.016	-0.005	4.951	1.857	1.983	-0.001	-0.007	-0.118	0.000
59	B	125	ILE	0	-0.038	-0.020	6.780	-0.801	-0.801	0.000	0.000	0.000	0.000
60	B	126	ILE	0	0.010	0.018	9.208	0.343	0.343	0.000	0.000	0.000	0.000
61	B	127	CYS	0	-0.047	-0.026	11.532	0.100	0.100	0.000	0.000	0.000	0.000
62	B	128	VAL	0	0.007	0.017	14.208	0.053	0.053	0.000	0.000	0.000	0.000
63	B	129	PRO	0	0.016	0.005	17.501	0.026	0.026	0.000	0.000	0.000	0.000
64	B	130	ASN	0	-0.012	-0.013	19.266	0.047	0.047	0.000	0.000	0.000	0.000
65	B	131	GLU	-1	-0.745	-0.877	21.730	-0.356	-0.356	0.000	0.000	0.000	0.000
66	B	132	GLU	-1	-0.915	-0.960	24.115	-0.280	-0.280	0.000	0.000	0.000	0.000
67	B	133	CYS	0	-0.057	-0.025	19.132	0.001	0.001	0.000	0.000	0.000	0.000
68	B	134	ALA	0	0.008	0.008	20.486	-0.058	-0.058	0.000	0.000	0.000	0.000
69	B	135	ASN	0	-0.003	-0.007	21.775	-0.045	-0.045	0.000	0.000	0.000	0.000
70	B	136	GLN	0	0.055	0.049	16.905	0.010	0.010	0.000	0.000	0.000	0.000
71	B	137	LEU	0	0.012	0.000	15.762	-0.087	-0.087	0.000	0.000	0.000	0.000
72	B	138	GLU	-1	-0.757	-0.847	17.716	-0.767	-0.767	0.000	0.000	0.000	0.000
73	B	139	ASP	-1	-0.913	-0.957	19.712	-0.585	-0.585	0.000	0.000	0.000	0.000
74	B	140	LEU	0	-0.029	0.002	12.691	-0.033	-0.033	0.000	0.000	0.000	0.000
75	B	141	GLN	0	0.030	0.007	16.045	-0.141	-0.141	0.000	0.000	0.000	0.000
76	B	142	LYS	1	0.760	0.871	17.504	0.597	0.597	0.000	0.000	0.000	0.000
77	B	143	GLN	0	-0.104	-0.055	16.619	0.106	0.106	0.000	0.000	0.000	0.000
78	B	144	GLY	0	-0.009	-0.003	13.533	-0.060	-0.060	0.000	0.000	0.000	0.000
79	B	145	MET	0	-0.025	-0.022	8.442	-0.163	-0.163	0.000	0.000	0.000	0.000
80	B	146	PRO	0	0.005	0.028	9.332	0.305	0.305	0.000	0.000	0.000	0.000
81	B	147	VAL	0	0.001	0.003	10.923	-0.347	-0.347	0.000	0.000	0.000	0.000
82	B	148	VAL	0	-0.009	0.000	12.645	0.145	0.145	0.000	0.000	0.000	0.000
83	B	149	LEU	0	-0.009	0.002	14.726	-0.029	-0.029	0.000	0.000	0.000	0.000
84	B	150	VAL	0	0.030	-0.006	15.545	0.032	0.032	0.000	0.000	0.000	0.000
85	B	151	ASP	-1	-0.835	-0.908	18.338	-0.301	-0.301	0.000	0.000	0.000	0.000
86	B	152	ARG	1	0.723	0.826	21.180	0.376	0.376	0.000	0.000	0.000	0.000
87	B	153	GLU	-1	-0.806	-0.886	21.686	-0.517	-0.517	0.000	0.000	0.000	0.000
88	B	154	LEU	0	0.000	-0.004	21.205	0.029	0.029	0.000	0.000	0.000	0.000
89	B	155	PRO	0	-0.022	-0.005	24.752	0.009	0.009	0.000	0.000	0.000	0.000
90	B	156	GLY	0	-0.033	-0.030	27.615	0.028	0.028	0.000	0.000	0.000	0.000
91	B	157	ASP	-1	-0.946	-0.976	27.071	-0.388	-0.388	0.000	0.000	0.000	0.000
92	B	158	SER	0	-0.047	-0.030	23.601	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	159	THR	0	-0.073	-0.062	22.904	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	160	ILE	0	-0.025	0.006	17.472	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	161	PRO	0	0.002	0.008	16.825	0.059	0.059	0.000	0.000	0.000	0.000
96	B	162	THR	0	-0.022	-0.027	17.923	-0.081	-0.081	0.000	0.000	0.000	0.000
97	B	163	ALA	0	-0.003	-0.006	17.655	0.023	0.023	0.000	0.000	0.000	0.000
98	B	164	THR	0	0.039	0.029	19.710	0.001	0.001	0.000	0.000	0.000	0.000
99	B	165	SER	0	0.001	-0.024	22.689	0.006	0.006	0.000	0.000	0.000	0.000
100	B	166	ASN	0	-0.014	-0.003	25.177	0.016	0.016	0.000	0.000	0.000	0.000
101	B	167	PRO	0	0.051	0.005	28.721	0.020	0.020	0.000	0.000	0.000	0.000
102	B	168	GLN	0	0.056	0.038	30.969	0.029	0.029	0.000	0.000	0.000	0.000
103	B	169	PRO	0	-0.021	-0.009	32.313	0.015	0.015	0.000	0.000	0.000	0.000
104	B	170	GLY	0	0.008	0.002	33.487	0.013	0.013	0.000	0.000	0.000	0.000
105	B	171	ILE	0	0.020	0.011	33.350	0.015	0.015	0.000	0.000	0.000	0.000
106	B	172	ALA	0	0.023	0.008	36.429	0.011	0.011	0.000	0.000	0.000	0.000
107	B	173	ALA	0	-0.026	-0.008	37.627	0.009	0.009	0.000	0.000	0.000	0.000
108	B	174	ALA	0	0.013	0.006	37.678	0.009	0.009	0.000	0.000	0.000	0.000
109	B	175	VAL	0	0.010	-0.007	39.673	0.008	0.008	0.000	0.000	0.000	0.000
110	B	176	GLU	-1	-0.787	-0.872	42.368	-0.078	-0.078	0.000	0.000	0.000	0.000
111	B	177	LEU	0	-0.038	-0.004	41.198	0.006	0.006	0.000	0.000	0.000	0.000
112	B	178	LEU	0	-0.004	-0.004	41.685	0.007	0.007	0.000	0.000	0.000	0.000
113	B	179	ALA	0	-0.010	0.000	45.352	0.005	0.005	0.000	0.000	0.000	0.000
114	B	180	HIS	0	-0.077	-0.045	46.499	0.008	0.008	0.000	0.000	0.000	0.000
115	B	181	ASN	0	-0.062	-0.036	46.404	0.008	0.008	0.000	0.000	0.000	0.000
116	B	182	ASN	0	-0.024	-0.014	49.263	0.002	0.002	0.000	0.000	0.000	0.000
117	B	183	ALA	0	0.015	0.034	46.743	0.003	0.003	0.000	0.000	0.000	0.000
118	B	184	LEU	0	-0.010	0.023	47.564	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	185	PRO	0	-0.006	-0.014	48.762	0.005	0.005	0.000	0.000	0.000	0.000
120	B	186	ILE	0	0.013	-0.009	42.370	0.003	0.003	0.000	0.000	0.000	0.000
121	B	187	GLY	0	0.044	0.006	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	188	TYR	0	-0.020	0.000	34.688	0.001	0.001	0.000	0.000	0.000	0.000
123	B	189	LEU	0	-0.023	-0.012	35.601	0.002	0.002	0.000	0.000	0.000	0.000
124	B	190	SER	0	0.017	-0.011	34.488	0.001	0.001	0.000	0.000	0.000	0.000
125	B	191	GLY	0	0.069	0.046	30.660	0.008	0.008	0.000	0.000	0.000	0.000
126	B	192	PRO	0	-0.007	0.017	27.892	0.008	0.008	0.000	0.000	0.000	0.000
127	B	193	MET	0	0.026	0.011	30.180	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	194	ASP	-1	-0.894	-0.926	28.711	-0.213	-0.213	0.000	0.000	0.000	0.000
129	B	195	THR	0	-0.004	-0.006	25.744	-0.025	-0.025	0.000	0.000	0.000	0.000
130	B	196	SER	0	0.005	-0.012	26.521	0.010	0.010	0.000	0.000	0.000	0.000
131	B	197	THR	0	0.070	0.035	25.556	0.034	0.034	0.000	0.000	0.000	0.000
132	B	198	GLY	0	-0.032	-0.007	27.899	0.021	0.021	0.000	0.000	0.000	0.000
133	B	199	ARG	1	0.750	0.855	28.795	0.288	0.288	0.000	0.000	0.000	0.000
134	B	200	GLU	-1	-0.804	-0.896	28.423	-0.287	-0.287	0.000	0.000	0.000	0.000
135	B	201	ARG	1	0.861	0.920	25.915	0.240	0.240	0.000	0.000	0.000	0.000
136	B	202	LEU	0	-0.024	-0.016	33.307	0.018	0.018	0.000	0.000	0.000	0.000
137	B	203	GLU	-1	-0.959	-0.989	34.802	-0.193	-0.193	0.000	0.000	0.000	0.000
138	B	204	ASP	-1	-0.807	-0.925	33.912	-0.180	-0.180	0.000	0.000	0.000	0.000
139	B	205	PHE	0	-0.012	-0.002	37.153	0.013	0.013	0.000	0.000	0.000	0.000
140	B	206	LYS	1	0.875	0.929	39.042	0.124	0.124	0.000	0.000	0.000	0.000
141	B	207	ALA	0	0.007	0.007	39.949	0.007	0.007	0.000	0.000	0.000	0.000
142	B	208	ALA	0	0.010	0.007	39.959	0.006	0.006	0.000	0.000	0.000	0.000
143	B	209	CYS	0	-0.055	-0.029	41.984	0.009	0.009	0.000	0.000	0.000	0.000
144	B	210	ALA	0	-0.035	-0.010	44.910	0.006	0.006	0.000	0.000	0.000	0.000
145	B	211	ASN	0	-0.048	-0.019	43.827	0.007	0.007	0.000	0.000	0.000	0.000
146	B	212	SER	0	0.036	-0.004	45.171	0.002	0.002	0.000	0.000	0.000	0.000
147	B	213	LYS	1	0.720	0.850	47.111	0.092	0.092	0.000	0.000	0.000	0.000
148	B	214	ILE	0	0.010	0.018	45.780	0.004	0.004	0.000	0.000	0.000	0.000
149	B	215	GLY	0	-0.010	0.007	50.020	0.003	0.003	0.000	0.000	0.000	0.000
150	B	216	GLU	-1	-0.884	-0.950	46.839	-0.102	-0.102	0.000	0.000	0.000	0.000
151	B	217	GLN	0	0.001	0.001	44.940	0.008	0.008	0.000	0.000	0.000	0.000
152	B	218	LEU	0	-0.022	-0.003	45.858	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	219	VAL	0	-0.010	-0.008	40.014	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	220	PHE	0	-0.016	0.007	38.291	0.005	0.005	0.000	0.000	0.000	0.000
155	B	221	LEU	0	-0.005	-0.009	37.173	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	222	GLY	0	0.022	0.011	34.695	0.007	0.007	0.000	0.000	0.000	0.000
157	B	223	GLY	0	-0.004	-0.016	31.771	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	224	TYR	0	-0.019	-0.025	25.706	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	225	GLU	-1	-0.919	-0.960	28.805	-0.089	-0.089	0.000	0.000	0.000	0.000
160	B	226	GLN	0	-0.011	-0.029	30.908	0.000	0.000	0.000	0.000	0.000	0.000
161	B	227	SER	0	0.006	-0.007	32.605	0.003	0.003	0.000	0.000	0.000	0.000
162	B	228	VAL	0	0.004	0.013	34.134	0.003	0.003	0.000	0.000	0.000	0.000
163	B	229	GLY	0	0.069	0.029	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	230	PHE	0	0.027	0.004	35.903	0.003	0.003	0.000	0.000	0.000	0.000
165	B	231	GLU	-1	-0.899	-0.938	38.600	-0.040	-0.040	0.000	0.000	0.000	0.000
166	B	232	GLY	0	0.051	0.009	39.279	0.001	0.001	0.000	0.000	0.000	0.000
167	B	233	ALA	0	-0.015	-0.013	39.396	0.000	0.000	0.000	0.000	0.000	0.000
168	B	234	THR	0	-0.046	-0.036	41.225	0.004	0.004	0.000	0.000	0.000	0.000
169	B	235	LYS	1	0.802	0.913	43.684	0.047	0.047	0.000	0.000	0.000	0.000
170	B	236	LEU	0	-0.015	-0.001	41.194	0.001	0.001	0.000	0.000	0.000	0.000
171	B	237	LEU	0	-0.026	-0.006	44.866	0.001	0.001	0.000	0.000	0.000	0.000
172	B	238	ASP	-1	-0.865	-0.934	47.427	-0.038	-0.038	0.000	0.000	0.000	0.000
173	B	239	GLN	0	-0.094	-0.053	46.373	0.000	0.000	0.000	0.000	0.000	0.000
174	B	240	GLY	0	-0.013	-0.001	50.002	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	241	ALA	0	-0.049	-0.022	45.952	0.000	0.000	0.000	0.000	0.000	0.000
176	B	242	LYS	1	0.853	0.922	48.039	0.049	0.049	0.000	0.000	0.000	0.000
177	B	243	THR	0	-0.015	-0.023	42.132	0.003	0.003	0.000	0.000	0.000	0.000
178	B	244	LEU	0	0.000	0.011	40.717	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	245	PHE	0	0.022	-0.009	35.871	0.003	0.003	0.000	0.000	0.000	0.000
180	B	246	ALA	0	-0.003	0.006	34.071	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	247	GLY	0	0.032	0.015	33.191	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	248	ASP	-1	-0.794	-0.905	27.649	-0.203	-0.203	0.000	0.000	0.000	0.000
183	B	249	SER	0	0.011	0.001	26.399	0.017	0.017	0.000	0.000	0.000	0.000
184	B	250	MET	0	-0.036	-0.021	26.347	0.022	0.022	0.000	0.000	0.000	0.000
185	B	251	MET	0	0.003	0.023	29.698	0.016	0.016	0.000	0.000	0.000	0.000
186	B	252	THR	0	-0.007	-0.008	31.938	0.009	0.009	0.000	0.000	0.000	0.000
187	B	253	ILE	0	-0.020	-0.008	29.020	0.010	0.010	0.000	0.000	0.000	0.000
188	B	254	GLY	0	0.045	0.025	33.466	0.008	0.008	0.000	0.000	0.000	0.000
189	B	255	VAL	0	0.026	0.006	35.902	0.005	0.005	0.000	0.000	0.000	0.000
190	B	256	ILE	0	0.006	0.012	34.585	0.005	0.005	0.000	0.000	0.000	0.000
191	B	257	GLU	-1	-0.861	-0.910	36.495	-0.015	-0.015	0.000	0.000	0.000	0.000
192	B	258	ALA	0	-0.004	-0.003	38.886	0.004	0.004	0.000	0.000	0.000	0.000
193	B	259	CYS	0	-0.039	-0.020	41.436	0.001	0.001	0.000	0.000	0.000	0.000
194	B	260	HIS	0	-0.017	-0.005	41.298	0.003	0.003	0.000	0.000	0.000	0.000
195	B	261	LYS	1	0.757	0.872	39.964	0.020	0.020	0.000	0.000	0.000	0.000
196	B	262	ALA	0	-0.020	0.002	44.602	0.002	0.002	0.000	0.000	0.000	0.000
197	B	263	GLY	0	-0.039	-0.010	46.589	0.000	0.000	0.000	0.000	0.000	0.000
198	B	264	LEU	0	-0.044	-0.016	46.173	0.001	0.001	0.000	0.000	0.000	0.000
199	B	265	VAL	0	-0.012	-0.016	45.431	0.001	0.001	0.000	0.000	0.000	0.000
200	B	266	ILE	0	0.053	0.018	39.865	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	267	GLY	0	0.027	0.010	43.945	0.004	0.004	0.000	0.000	0.000	0.000
202	B	268	LYS	1	0.765	0.873	45.427	0.017	0.017	0.000	0.000	0.000	0.000
203	B	269	ASP	-1	-0.862	-0.924	48.234	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	270	VAL	0	0.006	0.010	44.432	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	271	SER	0	0.020	0.022	44.073	0.004	0.004	0.000	0.000	0.000	0.000
206	B	272	VAL	0	-0.027	-0.026	37.973	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	273	ILE	0	0.016	0.032	36.159	0.002	0.002	0.000	0.000	0.000	0.000
208	B	274	GLY	0	0.028	-0.001	34.176	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	275	PHE	0	-0.013	-0.007	28.462	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	276	ASP	-1	-0.757	-0.842	25.909	-0.155	-0.155	0.000	0.000	0.000	0.000
211	B	277	THR	0	-0.029	-0.050	26.246	0.018	0.018	0.000	0.000	0.000	0.000
212	B	278	HIS	0	0.043	0.031	26.870	0.016	0.016	0.000	0.000	0.000	0.000
213	B	279	PRO	0	0.014	-0.009	26.347	0.000	0.000	0.000	0.000	0.000	0.000
214	B	280	LEU	0	0.009	0.000	29.379	0.002	0.002	0.000	0.000	0.000	0.000
215	B	281	PHE	0	0.002	0.006	29.904	0.002	0.002	0.000	0.000	0.000	0.000
216	B	282	ALA	0	-0.041	-0.013	32.329	-0.004	-0.004	0.000	0.000	0.000	0.000
217	B	283	LEU	0	-0.026	-0.017	32.869	0.005	0.005	0.000	0.000	0.000	0.000
218	B	284	GLN	0	-0.047	-0.013	35.482	0.004	0.004	0.000	0.000	0.000	0.000
219	B	285	PRO	0	-0.019	-0.023	38.649	0.000	0.000	0.000	0.000	0.000	0.000
220	B	286	HIS	0	-0.002	0.012	41.870	0.000	0.000	0.000	0.000	0.000	0.000
221	B	287	PRO	0	-0.038	-0.005	37.186	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	288	LEU	0	0.038	0.000	35.395	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	289	THR	0	0.006	0.025	35.768	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	290	VAL	0	-0.070	-0.031	31.347	0.000	0.000	0.000	0.000	0.000	0.000
225	B	291	ILE	0	0.029	0.021	30.514	0.001	0.001	0.000	0.000	0.000	0.000
226	B	292	ASP	-1	-0.860	-0.918	26.662	-0.137	-0.137	0.000	0.000	0.000	0.000
227	B	293	GLN	0	0.019	0.018	24.522	-0.025	-0.025	0.000	0.000	0.000	0.000
228	B	294	ASN	0	-0.005	0.005	22.873	-0.037	-0.037	0.000	0.000	0.000	0.000
229	B	295	VAL	0	0.047	0.018	18.593	-0.033	-0.033	0.000	0.000	0.000	0.000
230	B	296	GLU	-1	-0.879	-0.916	18.087	-0.145	-0.145	0.000	0.000	0.000	0.000
231	B	297	GLN	0	-0.011	-0.016	17.814	-0.062	-0.062	0.000	0.000	0.000	0.000
232	B	298	LEU	0	-0.008	0.000	18.723	-0.058	-0.058	0.000	0.000	0.000	0.000
233	B	299	ALA	0	0.010	0.011	14.156	-0.100	-0.100	0.000	0.000	0.000	0.000
234	B	300	GLN	0	-0.036	-0.026	13.756	-0.154	-0.154	0.000	0.000	0.000	0.000
235	B	301	ARG	1	0.831	0.919	14.460	0.569	0.569	0.000	0.000	0.000	0.000
236	B	302	ALA	0	0.039	0.025	14.075	-0.086	-0.086	0.000	0.000	0.000	0.000
237	B	303	VAL	0	-0.012	-0.011	8.654	-0.210	-0.210	0.000	0.000	0.000	0.000
238	B	304	SER	0	-0.066	-0.038	10.467	-0.176	-0.176	0.000	0.000	0.000	0.000
239	B	305	ILE	0	0.009	-0.002	12.650	-0.081	-0.081	0.000	0.000	0.000	0.000
240	B	306	LEU	0	-0.016	0.008	7.235	-0.070	-0.070	0.000	0.000	0.000	0.000
241	B	307	THR	0	-0.077	-0.042	7.491	-0.202	-0.202	0.000	0.000	0.000	0.000
242	B	308	GLU	-1	-0.927	-0.958	9.699	-0.674	-0.674	0.000	0.000	0.000	0.000
243	B	309	LEU	0	-0.032	-0.003	10.881	0.042	0.042	0.000	0.000	0.000	0.000
244	B	320	THR	0	0.017	0.012	20.396	0.018	0.018	0.000	0.000	0.000	0.000
245	B	321	THR	0	-0.047	-0.027	22.748	0.003	0.003	0.000	0.000	0.000	0.000
246	B	322	ILE	0	-0.018	-0.008	21.342	0.011	0.011	0.000	0.000	0.000	0.000
247	B	323	PRO	0	-0.035	-0.021	24.873	0.011	0.011	0.000	0.000	0.000	0.000
248	B	324	THR	0	-0.023	-0.010	27.900	0.003	0.003	0.000	0.000	0.000	0.000
249	B	325	ALA	0	-0.030	-0.023	29.256	0.009	0.009	0.000	0.000	0.000	0.000
250	B	326	LEU	0	0.008	-0.006	31.691	0.001	0.001	0.000	0.000	0.000	0.000
251	B	327	ILE	0	-0.046	-0.021	30.699	0.007	0.007	0.000	0.000	0.000	0.000
252	B	328	HIS	0	-0.021	-0.026	34.410	0.002	0.002	0.000	0.000	0.000	0.000
253	B	329	ARG	1	0.865	0.936	31.722	0.040	0.040	0.000	0.000	0.000	0.000
254	B	330	GLU	-1	-0.827	-0.932	39.381	-0.023	-0.023	0.000	0.000	0.000	0.000
255	B	331	SER	0	-0.046	-0.007	40.005	0.001	0.001	0.000	0.000	0.000	0.000
256	B	332	ILE	0	-0.017	-0.024	40.878	-0.004	-0.004	0.000	0.000	0.000	0.000
257	B	333	ILE	0	-0.011	0.011	44.549	0.003	0.003	0.000	0.000	0.000	0.000
258	B	334	ASN	0	-0.001	0.001	48.353	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	335	SER	0	-0.080	-0.034	50.648	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:67:THR)