FMO DATABASE

FMODB ID: 941Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3116608.680378
FMO2-HF: Nuclear repulsion	3019804.11188
FMO2-HF: Total energy	-96804.568498
FMO2-MP2: Total energy	-97084.423012

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.
-26.729	-18.435	13.217	-9.5	-12.01	-0.044

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 : -0.044 / q_NPA : -0.020

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	0.029	0.004	3.143	-0.956	2.182	0.094	-1.703	-1.529	0.000
4	B	70	VAL	0	-0.014	-0.009	5.359	0.187	0.199	-0.001	0.000	-0.011	0.000
5	B	71	ILE	0	-0.007	0.006	8.609	0.267	0.267	0.000	0.000	0.000	0.000
6	B	72	VAL	0	-0.008	-0.004	11.543	-0.009	-0.009	0.000	0.000	0.000	0.000
7	B	73	PRO	0	0.002	0.024	14.717	0.041	0.041	0.000	0.000	0.000	0.000
8	B	74	SER	0	0.045	-0.011	17.674	0.056	0.056	0.000	0.000	0.000	0.000
9	B	75	LEU	0	0.032	0.007	14.034	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	76	ILE	0	-0.006	-0.003	18.283	0.026	0.026	0.000	0.000	0.000	0.000
11	B	77	ASN	0	0.018	0.011	20.968	0.012	0.012	0.000	0.000	0.000	0.000
12	B	78	HIS	0	0.031	0.010	20.469	-0.021	-0.021	0.000	0.000	0.000	0.000
13	B	79	TYR	0	0.019	-0.033	20.623	0.012	0.012	0.000	0.000	0.000	0.000
14	B	80	PHE	0	0.064	0.010	17.189	-0.018	-0.018	0.000	0.000	0.000	0.000
15	B	81	ALA	0	-0.009	0.008	16.152	-0.023	-0.023	0.000	0.000	0.000	0.000
16	B	82	ALA	0	-0.017	-0.002	15.996	0.031	0.031	0.000	0.000	0.000	0.000
17	B	83	MET	0	0.029	0.021	15.202	-0.029	-0.029	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.014	-0.021	11.410	-0.059	-0.059	0.000	0.000	0.000	0.000
19	B	85	THR	0	-0.056	-0.021	11.467	0.068	0.068	0.000	0.000	0.000	0.000
20	B	86	GLU	-1	-0.880	-0.970	12.879	0.034	0.034	0.000	0.000	0.000	0.000
21	B	87	ILE	0	-0.010	0.007	8.976	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	88	GLN	0	-0.006	0.010	7.636	-0.112	-0.112	0.000	0.000	0.000	0.000
23	B	89	SER	0	-0.059	-0.024	8.762	0.186	0.186	0.000	0.000	0.000	0.000
24	B	90	THR	0	-0.004	-0.019	11.100	0.130	0.130	0.000	0.000	0.000	0.000
25	B	91	ALA	0	0.049	0.034	6.318	-0.033	-0.033	0.000	0.000	0.000	0.000
26	B	92	SER	0	-0.066	-0.009	7.130	0.158	0.158	0.000	0.000	0.000	0.000
27	B	93	LYS	1	0.906	0.937	8.397	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	94	ALA	0	-0.026	0.000	8.583	0.017	0.017	0.000	0.000	0.000	0.000
29	B	95	GLY	0	-0.040	-0.006	7.034	-0.348	-0.348	0.000	0.000	0.000	0.000
30	B	96	LEU	0	0.003	-0.016	1.761	0.964	-3.194	9.420	-2.531	-2.731	-0.016
31	B	97	ALA	0	-0.003	0.005	2.676	-4.023	-1.540	0.542	-1.257	-1.768	0.008
32	B	98	THR	0	0.000	-0.029	2.601	-5.608	-3.509	1.405	-1.611	-1.892	-0.019
33	B	99	ILE	0	-0.009	0.022	2.346	0.439	0.750	1.438	-0.327	-1.422	0.000
34	B	100	ILE	0	0.019	0.014	4.994	-0.629	-0.623	-0.001	-0.003	-0.002	0.000
35	B	101	THR	0	-0.057	-0.050	8.494	0.144	0.144	0.000	0.000	0.000	0.000
36	B	102	ASN	0	0.037	0.004	11.056	-0.076	-0.076	0.000	0.000	0.000	0.000
37	B	103	SER	0	0.015	0.005	14.777	0.018	0.018	0.000	0.000	0.000	0.000
38	B	104	ASN	0	-0.052	-0.024	17.252	0.028	0.028	0.000	0.000	0.000	0.000
39	B	105	GLU	-1	-0.844	-0.936	20.375	-0.224	-0.224	0.000	0.000	0.000	0.000
40	B	106	ASP	-1	-0.893	-0.937	20.868	-0.175	-0.175	0.000	0.000	0.000	0.000
41	B	107	ALA	0	0.048	0.013	20.078	-0.029	-0.029	0.000	0.000	0.000	0.000
42	B	108	THR	0	0.003	0.006	19.893	-0.041	-0.041	0.000	0.000	0.000	0.000
43	B	109	THR	0	-0.007	-0.003	16.526	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	110	MET	0	0.006	0.016	15.086	-0.041	-0.041	0.000	0.000	0.000	0.000
45	B	111	SER	0	-0.007	0.022	15.007	-0.076	-0.076	0.000	0.000	0.000	0.000
46	B	112	GLY	0	0.062	0.018	15.798	-0.060	-0.060	0.000	0.000	0.000	0.000
47	B	113	SER	0	-0.033	-0.037	12.139	-0.025	-0.025	0.000	0.000	0.000	0.000
48	B	114	LEU	0	-0.039	-0.014	11.053	-0.141	-0.141	0.000	0.000	0.000	0.000
49	B	115	GLU	-1	-0.962	-0.973	11.592	-0.551	-0.551	0.000	0.000	0.000	0.000
50	B	116	PHE	0	-0.011	0.016	7.900	-0.039	-0.039	0.000	0.000	0.000	0.000
51	B	117	LEU	0	0.002	-0.025	4.961	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	118	THR	0	0.015	0.019	7.336	-0.538	-0.538	0.000	0.000	0.000	0.000
53	B	119	SER	0	-0.076	-0.062	9.904	0.008	0.008	0.000	0.000	0.000	0.000
54	B	120	HIS	0	-0.124	-0.063	7.047	0.381	0.381	0.000	0.000	0.000	0.000
55	B	121	GLY	0	-0.044	-0.006	5.954	0.272	0.272	0.000	0.000	0.000	0.000
56	B	122	VAL	0	-0.039	-0.006	2.956	-1.710	-0.632	0.179	-0.305	-0.952	-0.001
57	B	123	ASP	-1	-0.900	-0.960	2.941	-12.148	-8.969	0.142	-1.755	-1.566	-0.016
58	B	124	GLY	0	0.042	0.005	5.062	1.690	1.836	-0.001	-0.008	-0.137	0.000
59	B	125	ILE	0	-0.009	-0.016	6.496	-0.508	-0.508	0.000	0.000	0.000	0.000
60	B	126	ILE	0	-0.023	0.006	8.829	0.321	0.321	0.000	0.000	0.000	0.000
61	B	127	CYS	0	-0.025	-0.021	10.792	0.112	0.112	0.000	0.000	0.000	0.000
62	B	128	VAL	0	-0.014	0.022	13.344	0.055	0.055	0.000	0.000	0.000	0.000
63	B	129	PRO	0	0.025	0.018	16.720	0.027	0.027	0.000	0.000	0.000	0.000
64	B	130	ASN	0	-0.005	-0.012	18.558	0.058	0.058	0.000	0.000	0.000	0.000
65	B	131	GLU	-1	-0.778	-0.933	21.115	-0.316	-0.316	0.000	0.000	0.000	0.000
66	B	132	GLU	-1	-0.971	-0.966	23.891	-0.253	-0.253	0.000	0.000	0.000	0.000
67	B	133	CYS	0	-0.059	-0.037	18.567	0.013	0.013	0.000	0.000	0.000	0.000
68	B	134	ALA	0	0.022	0.018	19.953	-0.061	-0.061	0.000	0.000	0.000	0.000
69	B	135	ASN	0	0.001	-0.005	21.536	-0.040	-0.040	0.000	0.000	0.000	0.000
70	B	136	GLN	0	0.039	0.025	16.124	0.027	0.027	0.000	0.000	0.000	0.000
71	B	137	LEU	0	-0.014	-0.022	15.174	-0.075	-0.075	0.000	0.000	0.000	0.000
72	B	138	GLU	-1	-0.878	-0.943	17.562	-0.696	-0.696	0.000	0.000	0.000	0.000
73	B	139	ASP	-1	-0.964	-0.998	19.185	-0.577	-0.577	0.000	0.000	0.000	0.000
74	B	140	LEU	0	-0.037	-0.015	12.611	-0.031	-0.031	0.000	0.000	0.000	0.000
75	B	141	GLN	0	0.028	0.024	15.547	-0.119	-0.119	0.000	0.000	0.000	0.000
76	B	142	LYS	1	0.867	0.924	17.230	0.515	0.515	0.000	0.000	0.000	0.000
77	B	143	GLN	0	-0.191	-0.076	15.488	0.025	0.025	0.000	0.000	0.000	0.000
78	B	144	GLY	0	0.057	0.024	12.963	0.011	0.011	0.000	0.000	0.000	0.000
79	B	145	MET	0	0.046	0.027	7.932	-0.224	-0.224	0.000	0.000	0.000	0.000
80	B	146	PRO	0	-0.006	0.005	9.784	0.273	0.273	0.000	0.000	0.000	0.000
81	B	147	VAL	0	-0.008	0.006	10.896	-0.356	-0.356	0.000	0.000	0.000	0.000
82	B	148	VAL	0	-0.002	-0.010	12.659	0.159	0.159	0.000	0.000	0.000	0.000
83	B	149	LEU	0	0.009	0.014	14.083	-0.025	-0.025	0.000	0.000	0.000	0.000
84	B	150	VAL	0	0.017	-0.014	14.793	0.032	0.032	0.000	0.000	0.000	0.000
85	B	151	ASP	-1	-0.874	-0.906	17.521	-0.287	-0.287	0.000	0.000	0.000	0.000
86	B	152	ARG	1	0.818	0.905	20.186	0.343	0.343	0.000	0.000	0.000	0.000
87	B	153	GLU	-1	-0.879	-0.959	20.832	-0.447	-0.447	0.000	0.000	0.000	0.000
88	B	154	LEU	0	-0.049	-0.019	21.204	0.028	0.028	0.000	0.000	0.000	0.000
89	B	155	PRO	0	-0.008	-0.006	23.936	0.010	0.010	0.000	0.000	0.000	0.000
90	B	156	GLY	0	-0.031	-0.012	26.559	0.022	0.022	0.000	0.000	0.000	0.000
91	B	157	ASP	-1	-0.880	-0.928	26.734	-0.361	-0.361	0.000	0.000	0.000	0.000
92	B	158	SER	0	-0.045	-0.013	23.462	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	159	THR	0	-0.074	-0.048	22.513	0.006	0.006	0.000	0.000	0.000	0.000
94	B	160	ILE	0	-0.001	0.001	17.207	-0.032	-0.032	0.000	0.000	0.000	0.000
95	B	161	PRO	0	-0.016	0.004	16.752	0.063	0.063	0.000	0.000	0.000	0.000
96	B	162	THR	0	0.034	0.012	18.075	-0.071	-0.071	0.000	0.000	0.000	0.000
97	B	163	ALA	0	-0.038	-0.011	18.131	0.039	0.039	0.000	0.000	0.000	0.000
98	B	164	THR	0	0.040	0.010	19.855	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	165	SER	0	-0.017	-0.020	22.536	0.010	0.010	0.000	0.000	0.000	0.000
100	B	166	ASN	0	0.064	0.023	25.069	0.006	0.006	0.000	0.000	0.000	0.000
101	B	167	PRO	0	0.031	0.012	28.720	0.019	0.019	0.000	0.000	0.000	0.000
102	B	168	GLN	0	0.073	0.028	30.891	0.030	0.030	0.000	0.000	0.000	0.000
103	B	169	PRO	0	-0.051	-0.026	32.178	0.014	0.014	0.000	0.000	0.000	0.000
104	B	170	GLY	0	0.022	-0.022	33.248	0.011	0.011	0.000	0.000	0.000	0.000
105	B	171	ILE	0	0.006	0.007	32.900	0.015	0.015	0.000	0.000	0.000	0.000
106	B	172	ALA	0	0.019	0.014	36.191	0.011	0.011	0.000	0.000	0.000	0.000
107	B	173	ALA	0	-0.010	0.007	37.674	0.009	0.009	0.000	0.000	0.000	0.000
108	B	174	ALA	0	0.006	-0.001	37.480	0.009	0.009	0.000	0.000	0.000	0.000
109	B	175	VAL	0	0.006	-0.007	39.390	0.008	0.008	0.000	0.000	0.000	0.000
110	B	176	GLU	-1	-0.868	-0.939	42.002	-0.072	-0.072	0.000	0.000	0.000	0.000
111	B	177	LEU	0	-0.030	-0.002	41.296	0.006	0.006	0.000	0.000	0.000	0.000
112	B	178	LEU	0	-0.023	-0.014	41.237	0.006	0.006	0.000	0.000	0.000	0.000
113	B	179	ALA	0	-0.014	-0.010	45.143	0.005	0.005	0.000	0.000	0.000	0.000
114	B	180	HIS	0	-0.059	-0.025	46.512	0.007	0.007	0.000	0.000	0.000	0.000
115	B	181	ASN	0	-0.055	-0.028	46.469	0.007	0.007	0.000	0.000	0.000	0.000
116	B	182	ASN	0	-0.037	-0.019	49.522	0.001	0.001	0.000	0.000	0.000	0.000
117	B	183	ALA	0	-0.010	0.021	46.681	0.003	0.003	0.000	0.000	0.000	0.000
118	B	184	LEU	0	-0.001	0.020	47.074	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	185	PRO	0	-0.002	-0.021	48.047	0.004	0.004	0.000	0.000	0.000	0.000
120	B	186	ILE	0	0.018	0.004	41.957	0.003	0.003	0.000	0.000	0.000	0.000
121	B	187	GLY	0	0.030	0.002	42.790	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	188	TYR	0	-0.023	-0.005	33.821	0.000	0.000	0.000	0.000	0.000	0.000
123	B	189	LEU	0	-0.047	-0.033	35.438	0.000	0.000	0.000	0.000	0.000	0.000
124	B	190	SER	0	0.010	-0.023	34.037	0.000	0.000	0.000	0.000	0.000	0.000
125	B	191	GLY	0	0.045	0.029	30.336	0.009	0.009	0.000	0.000	0.000	0.000
126	B	192	PRO	0	0.003	0.014	27.651	0.005	0.005	0.000	0.000	0.000	0.000
127	B	193	MET	0	-0.007	-0.009	30.176	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	194	ASP	-1	-0.891	-0.946	28.616	-0.197	-0.197	0.000	0.000	0.000	0.000
129	B	195	THR	0	0.021	0.037	25.052	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	196	SER	0	0.053	0.012	25.231	0.014	0.014	0.000	0.000	0.000	0.000
131	B	197	THR	0	0.032	0.003	25.062	0.018	0.018	0.000	0.000	0.000	0.000
132	B	198	GLY	0	-0.005	0.000	27.316	0.017	0.017	0.000	0.000	0.000	0.000
133	B	199	ARG	1	0.822	0.918	27.838	0.270	0.270	0.000	0.000	0.000	0.000
134	B	200	GLU	-1	-0.839	-0.918	29.137	-0.233	-0.233	0.000	0.000	0.000	0.000
135	B	201	ARG	1	0.921	0.968	25.808	0.217	0.217	0.000	0.000	0.000	0.000
136	B	202	LEU	0	-0.030	-0.020	32.898	0.016	0.016	0.000	0.000	0.000	0.000
137	B	203	GLU	-1	-0.992	-1.001	34.932	-0.181	-0.181	0.000	0.000	0.000	0.000
138	B	204	ASP	-1	-0.823	-0.927	33.681	-0.169	-0.169	0.000	0.000	0.000	0.000
139	B	205	PHE	0	-0.001	-0.006	36.859	0.011	0.011	0.000	0.000	0.000	0.000
140	B	206	LYS	1	0.939	0.967	38.608	0.123	0.123	0.000	0.000	0.000	0.000
141	B	207	ALA	0	0.001	-0.002	40.084	0.007	0.007	0.000	0.000	0.000	0.000
142	B	208	ALA	0	-0.003	0.014	39.940	0.006	0.006	0.000	0.000	0.000	0.000
143	B	209	CYS	0	-0.004	-0.002	41.887	0.008	0.008	0.000	0.000	0.000	0.000
144	B	210	ALA	0	-0.031	-0.006	44.656	0.006	0.006	0.000	0.000	0.000	0.000
145	B	211	ASN	0	-0.083	-0.049	43.940	0.008	0.008	0.000	0.000	0.000	0.000
146	B	212	SER	0	0.049	0.025	45.251	0.001	0.001	0.000	0.000	0.000	0.000
147	B	213	LYS	1	0.796	0.895	47.224	0.080	0.080	0.000	0.000	0.000	0.000
148	B	214	ILE	0	0.018	0.011	45.525	0.004	0.004	0.000	0.000	0.000	0.000
149	B	215	GLY	0	-0.031	-0.007	49.287	0.004	0.004	0.000	0.000	0.000	0.000
150	B	216	GLU	-1	-0.974	-0.992	46.870	-0.088	-0.088	0.000	0.000	0.000	0.000
151	B	217	GLN	0	0.001	0.003	44.314	0.007	0.007	0.000	0.000	0.000	0.000
152	B	218	LEU	0	-0.030	-0.015	44.855	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	219	VAL	0	0.022	0.018	39.240	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	220	PHE	0	-0.030	-0.005	37.397	0.005	0.005	0.000	0.000	0.000	0.000
155	B	221	LEU	0	-0.019	-0.015	36.423	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	222	GLY	0	0.009	0.009	34.390	0.005	0.005	0.000	0.000	0.000	0.000
157	B	223	GLY	0	-0.007	-0.029	31.029	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	224	TYR	0	0.011	0.014	25.307	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	225	GLU	-1	-0.918	-0.957	28.583	-0.071	-0.071	0.000	0.000	0.000	0.000
160	B	226	GLN	0	-0.034	-0.033	30.411	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	227	SER	0	0.005	-0.009	32.093	0.003	0.003	0.000	0.000	0.000	0.000
162	B	228	VAL	0	0.043	0.031	33.561	0.002	0.002	0.000	0.000	0.000	0.000
163	B	229	GLY	0	0.044	0.029	34.325	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	230	PHE	0	0.030	0.021	35.610	0.003	0.003	0.000	0.000	0.000	0.000
165	B	231	GLU	-1	-0.957	-0.964	38.065	-0.034	-0.034	0.000	0.000	0.000	0.000
166	B	232	GLY	0	0.008	-0.023	38.691	0.001	0.001	0.000	0.000	0.000	0.000
167	B	233	ALA	0	-0.029	-0.022	39.002	0.000	0.000	0.000	0.000	0.000	0.000
168	B	234	THR	0	-0.025	-0.028	40.781	0.003	0.003	0.000	0.000	0.000	0.000
169	B	235	LYS	1	0.952	0.972	43.182	0.048	0.048	0.000	0.000	0.000	0.000
170	B	236	LEU	0	-0.023	0.001	40.851	0.000	0.000	0.000	0.000	0.000	0.000
171	B	237	LEU	0	-0.022	-0.004	44.204	0.001	0.001	0.000	0.000	0.000	0.000
172	B	238	ASP	-1	-0.912	-0.943	46.916	-0.033	-0.033	0.000	0.000	0.000	0.000
173	B	239	GLN	0	-0.142	-0.075	46.349	0.001	0.001	0.000	0.000	0.000	0.000
174	B	240	GLY	0	-0.002	0.000	49.659	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	241	ALA	0	-0.073	-0.025	45.251	0.000	0.000	0.000	0.000	0.000	0.000
176	B	242	LYS	1	0.934	0.956	47.386	0.043	0.043	0.000	0.000	0.000	0.000
177	B	243	THR	0	-0.001	-0.022	42.020	0.004	0.004	0.000	0.000	0.000	0.000
178	B	244	LEU	0	-0.026	0.009	39.857	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	245	PHE	0	0.022	-0.006	35.074	0.002	0.002	0.000	0.000	0.000	0.000
180	B	246	ALA	0	-0.006	0.004	33.349	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	247	GLY	0	0.073	0.037	32.224	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	248	ASP	-1	-0.848	-0.925	27.685	-0.177	-0.177	0.000	0.000	0.000	0.000
183	B	249	SER	0	0.023	0.028	25.917	0.016	0.016	0.000	0.000	0.000	0.000
184	B	250	MET	0	-0.019	-0.008	25.494	0.020	0.020	0.000	0.000	0.000	0.000
185	B	251	MET	0	0.021	0.041	29.228	0.014	0.014	0.000	0.000	0.000	0.000
186	B	252	THR	0	0.002	-0.022	31.358	0.008	0.008	0.000	0.000	0.000	0.000
187	B	253	ILE	0	-0.014	-0.003	28.926	0.010	0.010	0.000	0.000	0.000	0.000
188	B	254	GLY	0	0.043	0.021	32.958	0.007	0.007	0.000	0.000	0.000	0.000
189	B	255	VAL	0	0.019	-0.004	35.336	0.005	0.005	0.000	0.000	0.000	0.000
190	B	256	ILE	0	0.010	0.018	34.188	0.005	0.005	0.000	0.000	0.000	0.000
191	B	257	GLU	-1	-0.915	-0.960	36.131	-0.012	-0.012	0.000	0.000	0.000	0.000
192	B	258	ALA	0	-0.014	-0.006	38.606	0.004	0.004	0.000	0.000	0.000	0.000
193	B	259	CYS	0	-0.020	-0.009	41.012	0.001	0.001	0.000	0.000	0.000	0.000
194	B	260	HIS	0	-0.001	0.012	40.984	0.002	0.002	0.000	0.000	0.000	0.000
195	B	261	LYS	1	0.844	0.922	40.094	0.008	0.008	0.000	0.000	0.000	0.000
196	B	262	ALA	0	-0.013	0.000	44.211	0.002	0.002	0.000	0.000	0.000	0.000
197	B	263	GLY	0	-0.039	-0.008	46.098	0.000	0.000	0.000	0.000	0.000	0.000
198	B	264	LEU	0	-0.040	-0.025	45.697	0.000	0.000	0.000	0.000	0.000	0.000
199	B	265	VAL	0	-0.028	-0.014	45.068	0.001	0.001	0.000	0.000	0.000	0.000
200	B	266	ILE	0	0.087	0.039	39.826	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	267	GLY	0	-0.016	0.006	43.679	0.004	0.004	0.000	0.000	0.000	0.000
202	B	268	LYS	1	0.865	0.930	45.030	0.012	0.012	0.000	0.000	0.000	0.000
203	B	269	ASP	-1	-0.917	-0.976	47.931	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	270	VAL	0	-0.014	-0.001	44.108	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	271	SER	0	-0.002	0.013	43.918	0.003	0.003	0.000	0.000	0.000	0.000
206	B	272	VAL	0	-0.025	-0.019	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	273	ILE	0	0.021	0.042	35.850	0.002	0.002	0.000	0.000	0.000	0.000
208	B	274	GLY	0	0.001	-0.016	34.005	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	275	PHE	0	0.004	-0.016	28.246	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	276	ASP	-1	-0.798	-0.886	25.746	-0.151	-0.151	0.000	0.000	0.000	0.000
211	B	277	THR	0	-0.009	-0.014	25.679	0.013	0.013	0.000	0.000	0.000	0.000
212	B	278	HIS	0	0.032	0.032	26.500	0.013	0.013	0.000	0.000	0.000	0.000
213	B	279	PRO	0	0.041	0.000	25.797	0.001	0.001	0.000	0.000	0.000	0.000
214	B	280	LEU	0	0.003	-0.014	28.770	0.002	0.002	0.000	0.000	0.000	0.000
215	B	281	PHE	0	-0.009	0.000	30.138	0.002	0.002	0.000	0.000	0.000	0.000
216	B	282	ALA	0	-0.064	-0.027	32.102	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	283	LEU	0	-0.028	-0.028	32.507	0.005	0.005	0.000	0.000	0.000	0.000
218	B	284	GLN	0	-0.024	-0.001	34.762	0.003	0.003	0.000	0.000	0.000	0.000
219	B	285	PRO	0	-0.005	0.000	38.116	0.000	0.000	0.000	0.000	0.000	0.000
220	B	286	HIS	0	0.005	0.014	41.469	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	287	PRO	0	-0.025	0.003	37.050	-0.004	-0.004	0.000	0.000	0.000	0.000
222	B	288	LEU	0	0.064	0.007	34.590	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	289	THR	0	-0.015	-0.009	35.631	0.000	0.000	0.000	0.000	0.000	0.000
224	B	290	VAL	0	-0.034	-0.001	31.388	0.000	0.000	0.000	0.000	0.000	0.000
225	B	291	ILE	0	0.014	0.018	30.366	0.000	0.000	0.000	0.000	0.000	0.000
226	B	292	ASP	-1	-0.890	-0.946	26.676	-0.128	-0.128	0.000	0.000	0.000	0.000
227	B	293	GLN	0	0.040	-0.021	24.409	-0.029	-0.029	0.000	0.000	0.000	0.000
228	B	294	ASN	0	-0.041	-0.016	23.109	-0.037	-0.037	0.000	0.000	0.000	0.000
229	B	295	VAL	0	0.051	0.025	18.670	-0.029	-0.029	0.000	0.000	0.000	0.000
230	B	296	GLU	-1	-0.936	-0.958	18.216	-0.128	-0.128	0.000	0.000	0.000	0.000
231	B	297	GLN	0	-0.001	-0.005	17.888	-0.054	-0.054	0.000	0.000	0.000	0.000
232	B	298	LEU	0	-0.009	0.008	18.638	-0.058	-0.058	0.000	0.000	0.000	0.000
233	B	299	ALA	0	0.016	0.008	14.272	-0.091	-0.091	0.000	0.000	0.000	0.000
234	B	300	GLN	0	-0.014	-0.010	13.904	-0.127	-0.127	0.000	0.000	0.000	0.000
235	B	301	ARG	1	0.917	0.958	14.888	0.452	0.452	0.000	0.000	0.000	0.000
236	B	302	ALA	0	0.026	0.009	14.077	-0.067	-0.067	0.000	0.000	0.000	0.000
237	B	303	VAL	0	0.007	0.006	9.339	-0.198	-0.198	0.000	0.000	0.000	0.000
238	B	304	SER	0	-0.013	-0.011	10.943	-0.135	-0.135	0.000	0.000	0.000	0.000
239	B	305	ILE	0	-0.045	-0.020	13.397	-0.014	-0.014	0.000	0.000	0.000	0.000
240	B	306	LEU	0	-0.008	0.020	7.507	-0.102	-0.102	0.000	0.000	0.000	0.000
241	B	307	THR	0	-0.029	-0.030	8.056	-0.153	-0.153	0.000	0.000	0.000	0.000
242	B	308	GLU	-1	-1.061	-1.012	9.741	-0.719	-0.719	0.000	0.000	0.000	0.000
243	B	309	LEU	0	-0.040	-0.002	10.891	0.071	0.071	0.000	0.000	0.000	0.000
244	B	320	THR	0	-0.048	-0.034	20.285	0.006	0.006	0.000	0.000	0.000	0.000
245	B	321	THR	0	0.031	0.016	23.091	-0.010	-0.010	0.000	0.000	0.000	0.000
246	B	322	ILE	0	-0.047	-0.004	21.955	0.008	0.008	0.000	0.000	0.000	0.000
247	B	323	PRO	0	-0.013	-0.012	25.331	0.008	0.008	0.000	0.000	0.000	0.000
248	B	324	THR	0	-0.013	0.065	27.556	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	325	ALA	0	-0.019	-0.026	29.523	0.007	0.007	0.000	0.000	0.000	0.000
250	B	326	LEU	0	0.022	0.012	31.929	0.003	0.003	0.000	0.000	0.000	0.000
251	B	327	ILE	0	-0.052	-0.018	30.772	0.006	0.006	0.000	0.000	0.000	0.000
252	B	328	HIS	0	-0.018	-0.027	34.670	0.001	0.001	0.000	0.000	0.000	0.000
253	B	329	ARG	1	0.891	0.944	31.571	0.039	0.039	0.000	0.000	0.000	0.000
254	B	330	GLU	-1	-0.907	-0.959	39.203	-0.018	-0.018	0.000	0.000	0.000	0.000
255	B	331	SER	0	-0.024	-0.011	39.668	0.003	0.003	0.000	0.000	0.000	0.000
256	B	332	ILE	0	-0.019	-0.008	41.072	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	333	ILE	0	-0.015	0.001	44.322	0.003	0.003	0.000	0.000	0.000	0.000
258	B	334	ASN	0	0.027	0.012	48.068	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	335	SER	0	-0.084	-0.032	50.769	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)