FMO DATABASE

FMODB ID: MVQZZ

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	OptHSide
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	-3121282.747985
FMO2-HF: Nuclear repulsion	3024476.28621
FMO2-HF: Total energy	-96806.461775
FMO2-MP2: Total energy	-97086.262516

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.
-35.187	-23.41	9.683	-9.056	-12.406	-0.045

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 : -0.041 / q_NPA : -0.015

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	0.035	0.012	3.312	-0.331	2.651	0.044	-1.597	-1.429	0.002
4	B	70	VAL	0	-0.035	-0.014	5.433	0.101	0.101	0.000	0.000	0.000	0.000
5	B	71	ILE	0	-0.004	-0.003	8.746	0.299	0.299	0.000	0.000	0.000	0.000
6	B	72	VAL	0	0.011	0.002	11.637	-0.027	-0.027	0.000	0.000	0.000	0.000
7	B	73	PRO	0	0.024	0.034	14.844	0.050	0.050	0.000	0.000	0.000	0.000
8	B	74	SER	0	0.029	-0.013	17.802	0.056	0.056	0.000	0.000	0.000	0.000
9	B	75	LEU	0	0.018	0.000	14.070	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	76	ILE	0	-0.004	-0.004	18.333	0.024	0.024	0.000	0.000	0.000	0.000
11	B	77	ASN	0	0.008	0.013	21.337	0.012	0.012	0.000	0.000	0.000	0.000
12	B	78	HIS	0	0.039	0.017	20.492	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	79	TYR	0	0.013	-0.021	20.682	0.016	0.016	0.000	0.000	0.000	0.000
14	B	80	PHE	0	0.057	0.008	17.467	-0.017	-0.017	0.000	0.000	0.000	0.000
15	B	81	ALA	0	-0.004	0.009	16.189	-0.014	-0.014	0.000	0.000	0.000	0.000
16	B	82	ALA	0	-0.024	-0.009	16.069	0.037	0.037	0.000	0.000	0.000	0.000
17	B	83	MET	0	0.027	0.016	15.234	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.010	-0.017	11.455	-0.058	-0.058	0.000	0.000	0.000	0.000
19	B	85	THR	0	-0.061	-0.017	11.567	0.086	0.086	0.000	0.000	0.000	0.000
20	B	86	GLU	-1	-0.875	-0.964	12.885	0.090	0.090	0.000	0.000	0.000	0.000
21	B	87	ILE	0	-0.011	0.012	8.998	-0.038	-0.038	0.000	0.000	0.000	0.000
22	B	88	GLN	0	0.010	0.011	7.734	-0.090	-0.090	0.000	0.000	0.000	0.000
23	B	89	SER	0	-0.015	0.004	8.763	0.157	0.157	0.000	0.000	0.000	0.000
24	B	90	THR	0	-0.020	-0.035	11.097	0.119	0.119	0.000	0.000	0.000	0.000
25	B	91	ALA	0	0.053	0.036	6.295	-0.063	-0.063	0.000	0.000	0.000	0.000
26	B	92	SER	0	-0.063	-0.011	7.099	0.088	0.088	0.000	0.000	0.000	0.000
27	B	93	LYS	1	0.861	0.917	8.389	0.003	0.003	0.000	0.000	0.000	0.000
28	B	94	ALA	0	-0.023	-0.001	8.600	0.022	0.022	0.000	0.000	0.000	0.000
29	B	95	GLY	0	-0.039	-0.005	7.002	-0.402	-0.402	0.000	0.000	0.000	0.000
30	B	96	LEU	0	-0.012	-0.021	1.964	-0.929	-1.323	3.560	-1.171	-1.995	-0.007
31	B	97	ALA	0	-0.003	0.006	2.863	-4.195	-1.450	0.569	-1.420	-1.894	0.011
32	B	98	THR	0	-0.012	-0.038	2.607	-5.403	-3.414	1.281	-1.534	-1.737	-0.018
33	B	99	ILE	0	0.007	0.028	2.534	0.185	0.675	1.071	-0.275	-1.286	0.000
34	B	100	ILE	0	0.009	0.011	5.072	-0.704	-0.700	-0.001	-0.002	-0.001	0.000
35	B	101	THR	0	-0.041	-0.035	8.638	0.155	0.155	0.000	0.000	0.000	0.000
36	B	102	ASN	0	0.017	-0.012	11.134	-0.089	-0.089	0.000	0.000	0.000	0.000
37	B	103	SER	0	0.027	0.010	14.864	0.021	0.021	0.000	0.000	0.000	0.000
38	B	104	ASN	0	-0.048	-0.017	17.304	0.019	0.019	0.000	0.000	0.000	0.000
39	B	105	GLU	-1	-0.775	-0.856	20.421	-0.213	-0.213	0.000	0.000	0.000	0.000
40	B	106	ASP	-1	-0.777	-0.853	20.897	-0.162	-0.162	0.000	0.000	0.000	0.000
41	B	107	ALA	0	0.028	0.009	20.089	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	108	THR	0	-0.049	-0.033	19.860	-0.038	-0.038	0.000	0.000	0.000	0.000
43	B	109	THR	0	-0.050	-0.043	16.391	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	110	MET	0	-0.013	0.010	15.244	-0.035	-0.035	0.000	0.000	0.000	0.000
45	B	111	SER	0	-0.003	0.002	14.963	-0.076	-0.076	0.000	0.000	0.000	0.000
46	B	112	GLY	0	0.043	0.012	15.706	-0.060	-0.060	0.000	0.000	0.000	0.000
47	B	113	SER	0	-0.033	-0.040	11.740	0.008	0.008	0.000	0.000	0.000	0.000
48	B	114	LEU	0	-0.048	-0.023	10.968	-0.136	-0.136	0.000	0.000	0.000	0.000
49	B	115	GLU	-1	-0.955	-0.973	11.473	-0.529	-0.529	0.000	0.000	0.000	0.000
50	B	116	PHE	0	-0.016	-0.006	7.940	-0.041	-0.041	0.000	0.000	0.000	0.000
51	B	117	LEU	0	0.014	-0.017	5.215	0.007	0.007	0.000	0.000	0.000	0.000
52	B	118	THR	0	0.011	0.018	7.151	-0.434	-0.434	0.000	0.000	0.000	0.000
53	B	119	SER	0	-0.067	-0.038	9.773	-0.029	-0.029	0.000	0.000	0.000	0.000
54	B	120	HIS	0	-0.140	-0.073	6.978	0.368	0.368	0.000	0.000	0.000	0.000
55	B	121	GLY	0	-0.044	-0.008	6.005	0.281	0.281	0.000	0.000	0.000	0.000
56	B	122	VAL	0	-0.038	-0.006	2.891	-1.767	-0.684	0.292	-0.316	-1.059	-0.001
57	B	123	ASP	-1	-0.908	-0.964	2.166	-19.231	-16.500	2.868	-2.732	-2.867	-0.032
58	B	124	GLY	0	0.045	0.006	4.986	1.866	2.013	-0.001	-0.009	-0.138	0.000
59	B	125	ILE	0	-0.020	-0.022	6.499	-0.437	-0.437	0.000	0.000	0.000	0.000
60	B	126	ILE	0	-0.001	0.016	8.862	0.303	0.303	0.000	0.000	0.000	0.000
61	B	127	CYS	0	-0.031	-0.021	10.902	0.133	0.133	0.000	0.000	0.000	0.000
62	B	128	VAL	0	-0.007	0.022	13.434	0.045	0.045	0.000	0.000	0.000	0.000
63	B	129	PRO	0	0.031	0.021	16.825	0.033	0.033	0.000	0.000	0.000	0.000
64	B	130	ASN	0	0.015	0.001	18.617	0.050	0.050	0.000	0.000	0.000	0.000
65	B	131	GLU	-1	-0.729	-0.872	21.155	-0.311	-0.311	0.000	0.000	0.000	0.000
66	B	132	GLU	-1	-0.965	-0.965	23.879	-0.234	-0.234	0.000	0.000	0.000	0.000
67	B	133	CYS	0	-0.045	-0.026	18.824	0.005	0.005	0.000	0.000	0.000	0.000
68	B	134	ALA	0	0.024	0.019	19.917	-0.063	-0.063	0.000	0.000	0.000	0.000
69	B	135	ASN	0	0.000	-0.007	21.496	-0.045	-0.045	0.000	0.000	0.000	0.000
70	B	136	GLN	0	0.031	0.038	16.490	0.018	0.018	0.000	0.000	0.000	0.000
71	B	137	LEU	0	-0.004	-0.013	15.240	-0.074	-0.074	0.000	0.000	0.000	0.000
72	B	138	GLU	-1	-0.823	-0.904	17.502	-0.718	-0.718	0.000	0.000	0.000	0.000
73	B	139	ASP	-1	-0.896	-0.952	19.300	-0.578	-0.578	0.000	0.000	0.000	0.000
74	B	140	LEU	0	-0.013	0.004	12.812	-0.024	-0.024	0.000	0.000	0.000	0.000
75	B	141	GLN	0	0.005	0.007	15.505	-0.143	-0.143	0.000	0.000	0.000	0.000
76	B	142	LYS	1	0.720	0.841	17.148	0.552	0.552	0.000	0.000	0.000	0.000
77	B	143	GLN	0	-0.182	-0.128	16.288	0.047	0.047	0.000	0.000	0.000	0.000
78	B	144	GLY	0	0.084	0.101	13.232	0.014	0.014	0.000	0.000	0.000	0.000
79	B	145	MET	0	0.043	0.010	8.346	-0.038	-0.038	0.000	0.000	0.000	0.000
80	B	146	PRO	0	0.001	0.012	9.411	0.295	0.295	0.000	0.000	0.000	0.000
81	B	147	VAL	0	-0.009	0.005	10.859	-0.373	-0.373	0.000	0.000	0.000	0.000
82	B	148	VAL	0	-0.009	-0.010	12.855	0.152	0.152	0.000	0.000	0.000	0.000
83	B	149	LEU	0	-0.004	0.009	14.169	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	150	VAL	0	0.017	-0.014	15.082	0.030	0.030	0.000	0.000	0.000	0.000
85	B	151	ASP	-1	-0.867	-0.926	17.661	-0.266	-0.266	0.000	0.000	0.000	0.000
86	B	152	ARG	1	0.770	0.844	20.320	0.312	0.312	0.000	0.000	0.000	0.000
87	B	153	GLU	-1	-0.857	-0.916	20.935	-0.481	-0.481	0.000	0.000	0.000	0.000
88	B	154	LEU	0	-0.022	-0.015	20.704	0.031	0.031	0.000	0.000	0.000	0.000
89	B	155	PRO	0	-0.017	-0.008	23.982	0.006	0.006	0.000	0.000	0.000	0.000
90	B	156	GLY	0	-0.039	-0.015	26.582	0.021	0.021	0.000	0.000	0.000	0.000
91	B	157	ASP	-1	-0.920	-0.957	26.761	-0.367	-0.367	0.000	0.000	0.000	0.000
92	B	158	SER	0	-0.017	-0.010	23.265	-0.014	-0.014	0.000	0.000	0.000	0.000
93	B	159	THR	0	-0.084	-0.041	22.884	0.009	0.009	0.000	0.000	0.000	0.000
94	B	160	ILE	0	-0.008	-0.008	17.229	-0.036	-0.036	0.000	0.000	0.000	0.000
95	B	161	PRO	0	-0.018	0.000	16.966	0.062	0.062	0.000	0.000	0.000	0.000
96	B	162	THR	0	0.002	-0.022	18.099	-0.082	-0.082	0.000	0.000	0.000	0.000
97	B	163	ALA	0	-0.037	-0.016	18.120	0.038	0.038	0.000	0.000	0.000	0.000
98	B	164	THR	0	0.046	0.009	19.867	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	165	SER	0	-0.010	-0.025	22.547	0.001	0.001	0.000	0.000	0.000	0.000
100	B	166	ASN	0	0.037	0.011	25.080	0.013	0.013	0.000	0.000	0.000	0.000
101	B	167	PRO	0	0.024	-0.009	28.731	0.018	0.018	0.000	0.000	0.000	0.000
102	B	168	GLN	0	0.063	0.035	30.902	0.029	0.029	0.000	0.000	0.000	0.000
103	B	169	PRO	0	-0.049	-0.021	32.214	0.014	0.014	0.000	0.000	0.000	0.000
104	B	170	GLY	0	0.002	-0.009	33.204	0.012	0.012	0.000	0.000	0.000	0.000
105	B	171	ILE	0	0.020	0.016	33.151	0.015	0.015	0.000	0.000	0.000	0.000
106	B	172	ALA	0	0.017	0.008	36.203	0.011	0.011	0.000	0.000	0.000	0.000
107	B	173	ALA	0	-0.013	0.009	37.586	0.009	0.009	0.000	0.000	0.000	0.000
108	B	174	ALA	0	0.007	0.003	37.414	0.009	0.009	0.000	0.000	0.000	0.000
109	B	175	VAL	0	0.020	-0.006	39.401	0.008	0.008	0.000	0.000	0.000	0.000
110	B	176	GLU	-1	-0.844	-0.893	42.013	-0.073	-0.073	0.000	0.000	0.000	0.000
111	B	177	LEU	0	-0.027	0.001	41.244	0.006	0.006	0.000	0.000	0.000	0.000
112	B	178	LEU	0	-0.015	-0.008	41.602	0.007	0.007	0.000	0.000	0.000	0.000
113	B	179	ALA	0	-0.025	-0.016	45.154	0.005	0.005	0.000	0.000	0.000	0.000
114	B	180	HIS	0	-0.080	-0.045	46.265	0.008	0.008	0.000	0.000	0.000	0.000
115	B	181	ASN	0	-0.060	-0.031	46.497	0.007	0.007	0.000	0.000	0.000	0.000
116	B	182	ASN	0	-0.036	-0.021	49.533	0.002	0.002	0.000	0.000	0.000	0.000
117	B	183	ALA	0	0.006	0.032	46.818	0.003	0.003	0.000	0.000	0.000	0.000
118	B	184	LEU	0	0.006	0.030	47.266	-0.003	-0.003	0.000	0.000	0.000	0.000
119	B	185	PRO	0	0.003	-0.020	48.236	0.004	0.004	0.000	0.000	0.000	0.000
120	B	186	ILE	0	0.032	0.007	42.083	0.003	0.003	0.000	0.000	0.000	0.000
121	B	187	GLY	0	0.024	-0.003	42.958	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	188	TYR	0	-0.024	-0.008	34.153	0.001	0.001	0.000	0.000	0.000	0.000
123	B	189	LEU	0	-0.046	-0.025	35.310	0.000	0.000	0.000	0.000	0.000	0.000
124	B	190	SER	0	0.013	-0.023	34.128	0.000	0.000	0.000	0.000	0.000	0.000
125	B	191	GLY	0	0.060	0.037	30.476	0.010	0.010	0.000	0.000	0.000	0.000
126	B	192	PRO	0	-0.022	0.003	27.637	0.004	0.004	0.000	0.000	0.000	0.000
127	B	193	MET	0	0.017	0.002	30.284	-0.011	-0.011	0.000	0.000	0.000	0.000
128	B	194	ASP	-1	-0.903	-0.949	28.232	-0.186	-0.186	0.000	0.000	0.000	0.000
129	B	195	THR	0	0.041	0.028	25.140	-0.022	-0.022	0.000	0.000	0.000	0.000
130	B	196	SER	0	0.074	0.024	25.560	0.012	0.012	0.000	0.000	0.000	0.000
131	B	197	THR	0	0.032	0.013	24.962	0.016	0.016	0.000	0.000	0.000	0.000
132	B	198	GLY	0	-0.019	-0.009	27.447	0.017	0.017	0.000	0.000	0.000	0.000
133	B	199	ARG	1	0.736	0.848	28.174	0.259	0.259	0.000	0.000	0.000	0.000
134	B	200	GLU	-1	-0.830	-0.911	28.433	-0.251	-0.251	0.000	0.000	0.000	0.000
135	B	201	ARG	1	0.889	0.949	25.707	0.208	0.208	0.000	0.000	0.000	0.000
136	B	202	LEU	0	-0.023	-0.013	33.048	0.016	0.016	0.000	0.000	0.000	0.000
137	B	203	GLU	-1	-0.956	-0.991	34.529	-0.180	-0.180	0.000	0.000	0.000	0.000
138	B	204	ASP	-1	-0.805	-0.923	33.929	-0.167	-0.167	0.000	0.000	0.000	0.000
139	B	205	PHE	0	-0.005	-0.005	37.010	0.011	0.011	0.000	0.000	0.000	0.000
140	B	206	LYS	1	0.891	0.943	38.769	0.113	0.113	0.000	0.000	0.000	0.000
141	B	207	ALA	0	-0.003	-0.004	40.164	0.007	0.007	0.000	0.000	0.000	0.000
142	B	208	ALA	0	-0.002	0.012	39.935	0.006	0.006	0.000	0.000	0.000	0.000
143	B	209	CYS	0	-0.010	-0.007	41.963	0.008	0.008	0.000	0.000	0.000	0.000
144	B	210	ALA	0	-0.024	-0.005	44.823	0.006	0.006	0.000	0.000	0.000	0.000
145	B	211	ASN	0	-0.041	-0.019	43.981	0.007	0.007	0.000	0.000	0.000	0.000
146	B	212	SER	0	0.044	-0.001	45.232	0.001	0.001	0.000	0.000	0.000	0.000
147	B	213	LYS	1	0.716	0.848	47.235	0.086	0.086	0.000	0.000	0.000	0.000
148	B	214	ILE	0	0.023	0.015	45.690	0.004	0.004	0.000	0.000	0.000	0.000
149	B	215	GLY	0	-0.030	-0.004	49.466	0.004	0.004	0.000	0.000	0.000	0.000
150	B	216	GLU	-1	-0.922	-0.969	46.689	-0.092	-0.092	0.000	0.000	0.000	0.000
151	B	217	GLN	0	0.008	0.007	44.430	0.008	0.008	0.000	0.000	0.000	0.000
152	B	218	LEU	0	-0.026	-0.008	45.076	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	219	VAL	0	0.020	0.010	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	220	PHE	0	-0.025	-0.001	37.753	0.005	0.005	0.000	0.000	0.000	0.000
155	B	221	LEU	0	-0.007	-0.008	36.624	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	222	GLY	0	0.016	0.014	34.521	0.006	0.006	0.000	0.000	0.000	0.000
157	B	223	GLY	0	0.000	-0.023	31.132	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	224	TYR	0	-0.011	-0.004	25.361	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	225	GLU	-1	-0.912	-0.955	28.715	-0.052	-0.052	0.000	0.000	0.000	0.000
160	B	226	GLN	0	-0.024	-0.041	30.536	0.000	0.000	0.000	0.000	0.000	0.000
161	B	227	SER	0	-0.002	-0.008	32.242	0.002	0.002	0.000	0.000	0.000	0.000
162	B	228	VAL	0	0.047	0.032	33.723	0.001	0.001	0.000	0.000	0.000	0.000
163	B	229	GLY	0	0.065	0.041	34.450	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	230	PHE	0	0.042	0.015	35.760	0.002	0.002	0.000	0.000	0.000	0.000
165	B	231	GLU	-1	-0.886	-0.911	38.220	-0.025	-0.025	0.000	0.000	0.000	0.000
166	B	232	GLY	0	0.033	-0.016	38.835	0.000	0.000	0.000	0.000	0.000	0.000
167	B	233	ALA	0	-0.033	-0.022	39.135	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	234	THR	0	-0.032	-0.033	40.943	0.003	0.003	0.000	0.000	0.000	0.000
169	B	235	LYS	1	0.843	0.912	43.318	0.034	0.034	0.000	0.000	0.000	0.000
170	B	236	LEU	0	-0.022	0.001	40.948	0.000	0.000	0.000	0.000	0.000	0.000
171	B	237	LEU	0	-0.018	-0.004	44.312	0.000	0.000	0.000	0.000	0.000	0.000
172	B	238	ASP	-1	-0.912	-0.945	47.084	-0.026	-0.026	0.000	0.000	0.000	0.000
173	B	239	GLN	0	-0.130	-0.069	46.213	0.000	0.000	0.000	0.000	0.000	0.000
174	B	240	GLY	0	0.005	0.004	49.811	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	241	ALA	0	-0.080	-0.030	45.429	0.000	0.000	0.000	0.000	0.000	0.000
176	B	242	LYS	1	0.892	0.937	47.561	0.042	0.042	0.000	0.000	0.000	0.000
177	B	243	THR	0	-0.009	-0.026	42.202	0.004	0.004	0.000	0.000	0.000	0.000
178	B	244	LEU	0	-0.026	0.007	40.084	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	245	PHE	0	0.023	-0.004	35.499	0.002	0.002	0.000	0.000	0.000	0.000
180	B	246	ALA	0	-0.007	0.003	33.532	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	247	GLY	0	0.078	0.038	32.395	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	248	ASP	-1	-0.869	-0.943	27.444	-0.165	-0.165	0.000	0.000	0.000	0.000
183	B	249	SER	0	0.052	0.019	25.930	0.015	0.015	0.000	0.000	0.000	0.000
184	B	250	MET	0	-0.030	-0.011	25.744	0.020	0.020	0.000	0.000	0.000	0.000
185	B	251	MET	0	0.005	0.020	29.398	0.014	0.014	0.000	0.000	0.000	0.000
186	B	252	THR	0	-0.001	-0.015	31.497	0.008	0.008	0.000	0.000	0.000	0.000
187	B	253	ILE	0	-0.019	-0.003	28.584	0.009	0.009	0.000	0.000	0.000	0.000
188	B	254	GLY	0	0.040	0.019	32.979	0.006	0.006	0.000	0.000	0.000	0.000
189	B	255	VAL	0	0.012	-0.010	35.484	0.004	0.004	0.000	0.000	0.000	0.000
190	B	256	ILE	0	0.015	0.020	34.227	0.004	0.004	0.000	0.000	0.000	0.000
191	B	257	GLU	-1	-0.862	-0.907	36.313	0.005	0.005	0.000	0.000	0.000	0.000
192	B	258	ALA	0	-0.016	-0.008	38.617	0.004	0.004	0.000	0.000	0.000	0.000
193	B	259	CYS	0	-0.020	-0.006	41.033	0.000	0.000	0.000	0.000	0.000	0.000
194	B	260	HIS	0	-0.004	0.011	40.979	0.002	0.002	0.000	0.000	0.000	0.000
195	B	261	LYS	1	0.766	0.875	39.623	0.000	0.000	0.000	0.000	0.000	0.000
196	B	262	ALA	0	-0.020	-0.003	44.217	0.001	0.001	0.000	0.000	0.000	0.000
197	B	263	GLY	0	-0.032	-0.004	46.117	0.000	0.000	0.000	0.000	0.000	0.000
198	B	264	LEU	0	-0.053	-0.031	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	265	VAL	0	-0.024	-0.019	45.110	0.002	0.002	0.000	0.000	0.000	0.000
200	B	266	ILE	0	0.060	0.033	39.643	-0.003	-0.003	0.000	0.000	0.000	0.000
201	B	267	GLY	0	0.008	0.016	43.737	0.004	0.004	0.000	0.000	0.000	0.000
202	B	268	LYS	1	0.795	0.878	45.102	0.009	0.009	0.000	0.000	0.000	0.000
203	B	269	ASP	-1	-0.869	-0.941	47.968	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	270	VAL	0	0.005	0.011	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	271	SER	0	0.001	0.009	44.017	0.003	0.003	0.000	0.000	0.000	0.000
206	B	272	VAL	0	-0.019	-0.018	37.770	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	273	ILE	0	0.016	0.038	36.148	0.002	0.002	0.000	0.000	0.000	0.000
208	B	274	GLY	0	0.014	-0.012	34.064	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	275	PHE	0	0.004	-0.012	28.174	-0.005	-0.005	0.000	0.000	0.000	0.000
210	B	276	ASP	-1	-0.769	-0.856	25.834	-0.126	-0.126	0.000	0.000	0.000	0.000
211	B	277	THR	0	-0.031	-0.037	26.264	0.017	0.017	0.000	0.000	0.000	0.000
212	B	278	HIS	0	0.019	0.026	26.453	0.013	0.013	0.000	0.000	0.000	0.000
213	B	279	PRO	0	0.027	-0.005	25.907	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	280	LEU	0	0.012	-0.004	28.869	0.000	0.000	0.000	0.000	0.000	0.000
215	B	281	PHE	0	-0.010	0.002	29.762	0.002	0.002	0.000	0.000	0.000	0.000
216	B	282	ALA	0	-0.065	-0.026	32.194	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	283	LEU	0	-0.024	-0.023	32.700	0.004	0.004	0.000	0.000	0.000	0.000
218	B	284	GLN	0	-0.045	-0.015	34.799	0.002	0.002	0.000	0.000	0.000	0.000
219	B	285	PRO	0	-0.001	0.003	38.197	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	286	HIS	0	-0.002	0.013	41.589	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	287	PRO	0	-0.027	0.000	37.110	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	288	LEU	0	0.064	0.011	35.195	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	289	THR	0	-0.003	0.008	35.720	0.000	0.000	0.000	0.000	0.000	0.000
224	B	290	VAL	0	-0.041	-0.007	31.421	0.001	0.001	0.000	0.000	0.000	0.000
225	B	291	ILE	0	0.015	0.018	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	292	ASP	-1	-0.869	-0.944	26.739	-0.118	-0.118	0.000	0.000	0.000	0.000
227	B	293	GLN	0	0.011	-0.002	24.702	-0.028	-0.028	0.000	0.000	0.000	0.000
228	B	294	ASN	0	-0.019	0.005	23.066	-0.035	-0.035	0.000	0.000	0.000	0.000
229	B	295	VAL	0	0.058	0.028	18.596	-0.032	-0.032	0.000	0.000	0.000	0.000
230	B	296	GLU	-1	-0.896	-0.940	18.190	-0.138	-0.138	0.000	0.000	0.000	0.000
231	B	297	GLN	0	-0.012	-0.006	17.893	-0.056	-0.056	0.000	0.000	0.000	0.000
232	B	298	LEU	0	0.016	0.017	18.706	-0.061	-0.061	0.000	0.000	0.000	0.000
233	B	299	ALA	0	0.010	0.005	14.369	-0.095	-0.095	0.000	0.000	0.000	0.000
234	B	300	GLN	0	-0.053	-0.028	13.910	-0.137	-0.137	0.000	0.000	0.000	0.000
235	B	301	ARG	1	0.936	0.969	14.884	0.487	0.487	0.000	0.000	0.000	0.000
236	B	302	ALA	0	0.029	0.010	14.105	-0.077	-0.077	0.000	0.000	0.000	0.000
237	B	303	VAL	0	0.006	0.004	9.360	-0.212	-0.212	0.000	0.000	0.000	0.000
238	B	304	SER	0	-0.038	-0.023	10.949	-0.165	-0.165	0.000	0.000	0.000	0.000
239	B	305	ILE	0	-0.013	-0.012	13.410	-0.035	-0.035	0.000	0.000	0.000	0.000
240	B	306	LEU	0	-0.011	0.020	7.354	-0.123	-0.123	0.000	0.000	0.000	0.000
241	B	307	THR	0	-0.036	-0.029	7.975	-0.186	-0.186	0.000	0.000	0.000	0.000
242	B	308	GLU	-1	-1.061	-1.015	9.757	-0.828	-0.828	0.000	0.000	0.000	0.000
243	B	309	LEU	0	-0.030	0.001	10.927	0.089	0.089	0.000	0.000	0.000	0.000
244	B	320	THR	0	0.016	0.009	20.272	0.006	0.006	0.000	0.000	0.000	0.000
245	B	321	THR	0	-0.039	-0.026	23.103	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	322	ILE	0	-0.039	-0.001	21.983	0.006	0.006	0.000	0.000	0.000	0.000
247	B	323	PRO	0	-0.003	-0.004	25.339	0.010	0.010	0.000	0.000	0.000	0.000
248	B	324	THR	0	-0.006	0.028	27.565	0.000	0.000	0.000	0.000	0.000	0.000
249	B	325	ALA	0	-0.027	-0.026	29.533	0.006	0.006	0.000	0.000	0.000	0.000
250	B	326	LEU	0	0.023	0.013	31.938	0.004	0.004	0.000	0.000	0.000	0.000
251	B	327	ILE	0	-0.044	-0.016	30.920	0.005	0.005	0.000	0.000	0.000	0.000
252	B	328	HIS	0	-0.024	-0.029	34.678	0.001	0.001	0.000	0.000	0.000	0.000
253	B	329	ARG	1	0.870	0.933	31.464	0.031	0.031	0.000	0.000	0.000	0.000
254	B	330	GLU	-1	-0.879	-0.948	39.211	-0.015	-0.015	0.000	0.000	0.000	0.000
255	B	331	SER	0	-0.019	-0.016	39.761	0.003	0.003	0.000	0.000	0.000	0.000
256	B	332	ILE	0	-0.028	-0.015	40.877	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	333	ILE	0	-0.001	0.014	44.398	0.002	0.002	0.000	0.000	0.000	0.000
258	B	334	ASN	0	0.007	0.003	48.143	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	335	SER	0	-0.064	-0.025	50.788	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)