FMO DATABASE

FMODB ID: QY26Y

Calculation Name: 3HO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HO7

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXD3

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2732070.061633
FMO2-HF: Nuclear repulsion	2642982.768115
FMO2-HF: Total energy	-89087.293518
FMO2-MP2: Total energy	-89344.228731

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:90:THR)

Summations of interaction energy for fragment #1(A:90: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.
-8.117	-1.175	3.033	-5.028	-4.95	-0.025

Interaction energy analysis for fragmet #1(A:90:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.006

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	92	ARG	1	0.792	0.882	3.803	-2.761	0.513	-0.030	-1.805	-1.439	0.008
4	A	93	LEU	0	-0.020	-0.007	6.962	-0.098	-0.098	0.000	0.000	0.000	0.000
5	A	94	ASN	0	0.007	0.017	9.687	0.196	0.196	0.000	0.000	0.000	0.000
6	A	95	ILE	0	0.020	0.015	13.383	0.003	0.003	0.000	0.000	0.000	0.000
7	A	96	ALA	0	0.049	0.025	15.665	0.036	0.036	0.000	0.000	0.000	0.000
8	A	97	VAL	0	-0.028	-0.031	19.127	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	98	LEU	0	0.055	0.033	21.691	0.019	0.019	0.000	0.000	0.000	0.000
10	A	99	PRO	0	0.063	0.038	25.332	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	100	THR	0	-0.052	-0.020	27.429	0.002	0.002	0.000	0.000	0.000	0.000
12	A	101	ILE	0	-0.009	-0.002	23.784	0.004	0.004	0.000	0.000	0.000	0.000
13	A	102	ALA	0	0.010	0.010	22.954	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	103	PRO	0	0.047	0.017	23.541	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	104	TYR	0	0.002	0.008	26.167	0.005	0.005	0.000	0.000	0.000	0.000
16	A	105	LEU	0	0.006	0.008	21.071	0.000	0.000	0.000	0.000	0.000	0.000
17	A	106	LEU	0	0.032	0.013	18.200	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	107	PRO	0	-0.017	-0.002	20.004	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.839	0.909	21.697	0.152	0.152	0.000	0.000	0.000	0.000
20	A	109	VAL	0	0.010	0.009	16.475	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	110	PHE	0	-0.009	0.002	15.811	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	111	PRO	0	-0.005	-0.012	15.211	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	112	ILE	0	0.027	0.010	15.256	0.003	0.003	0.000	0.000	0.000	0.000
24	A	113	TRP	0	0.052	0.012	11.552	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	114	LYS	1	0.917	0.984	10.843	0.182	0.182	0.000	0.000	0.000	0.000
26	A	115	LYS	1	0.795	0.877	10.937	0.195	0.195	0.000	0.000	0.000	0.000
27	A	116	GLU	-1	-0.786	-0.875	11.338	-0.194	-0.194	0.000	0.000	0.000	0.000
28	A	117	LEU	0	-0.068	-0.038	7.731	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	118	ALA	0	0.000	0.008	6.512	-0.298	-0.298	0.000	0.000	0.000	0.000
30	A	119	GLY	0	-0.007	-0.007	3.184	-0.058	0.338	0.065	-0.144	-0.318	0.000
31	A	120	LEU	0	-0.036	-0.013	2.405	-6.458	-3.263	2.999	-3.061	-3.134	-0.033
32	A	121	GLU	-1	-0.845	-0.901	4.372	0.533	0.610	-0.001	-0.018	-0.059	0.000
33	A	122	ILE	0	-0.008	-0.016	7.194	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	123	HIS	0	-0.041	-0.032	10.258	0.146	0.146	0.000	0.000	0.000	0.000
35	A	124	VAL	0	-0.005	-0.002	13.388	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	125	SER	0	-0.007	0.001	16.390	0.047	0.047	0.000	0.000	0.000	0.000
37	A	126	GLU	-1	-0.865	-0.936	19.728	-0.162	-0.162	0.000	0.000	0.000	0.000
38	A	127	MET	0	-0.079	-0.036	21.144	0.016	0.016	0.000	0.000	0.000	0.000
39	A	128	GLN	0	0.062	0.029	25.167	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	129	THR	0	0.041	-0.016	26.999	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	130	SER	0	-0.006	-0.002	27.262	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	131	ARG	1	0.909	0.951	25.658	0.115	0.115	0.000	0.000	0.000	0.000
43	A	132	CYS	0	0.004	0.021	23.100	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	133	LEU	0	0.005	-0.002	23.175	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	134	ALA	0	0.026	0.009	25.137	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	135	SER	0	0.003	-0.036	21.077	0.003	0.003	0.000	0.000	0.000	0.000
47	A	136	LEU	0	-0.059	-0.008	18.864	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	137	LEU	0	-0.032	-0.010	20.813	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	138	SER	0	-0.039	-0.023	22.726	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	139	GLY	0	0.004	0.007	18.659	0.010	0.010	0.000	0.000	0.000	0.000
51	A	140	GLU	-1	-0.943	-0.927	17.463	-0.168	-0.168	0.000	0.000	0.000	0.000
52	A	141	ILE	0	-0.055	-0.038	16.297	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	142	ASP	-1	-0.823	-0.889	12.080	-0.803	-0.803	0.000	0.000	0.000	0.000
54	A	143	MET	0	-0.038	-0.035	12.076	0.011	0.011	0.000	0.000	0.000	0.000
55	A	144	ALA	0	0.026	0.018	16.798	0.022	0.022	0.000	0.000	0.000	0.000
56	A	145	ILE	0	-0.017	0.016	18.034	0.002	0.002	0.000	0.000	0.000	0.000
57	A	146	ILE	0	0.026	0.002	21.468	0.020	0.020	0.000	0.000	0.000	0.000
58	A	147	ALA	0	0.006	-0.003	25.177	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	148	SER	0	0.008	-0.007	28.008	0.014	0.014	0.000	0.000	0.000	0.000
60	A	149	LYS	1	0.876	0.928	27.973	0.127	0.127	0.000	0.000	0.000	0.000
61	A	150	ALA	0	0.032	0.004	26.039	0.009	0.009	0.000	0.000	0.000	0.000
62	A	151	GLU	-1	-0.932	-0.948	28.200	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	152	THR	0	-0.022	-0.025	27.981	0.012	0.012	0.000	0.000	0.000	0.000
64	A	153	GLU	-1	-0.931	-0.959	28.102	-0.155	-0.155	0.000	0.000	0.000	0.000
65	A	154	GLY	0	0.068	0.032	25.958	0.001	0.001	0.000	0.000	0.000	0.000
66	A	155	LEU	0	-0.087	-0.049	22.658	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	156	GLU	-1	-0.829	-0.898	21.662	-0.275	-0.275	0.000	0.000	0.000	0.000
68	A	157	ASP	-1	-0.789	-0.881	22.482	-0.224	-0.224	0.000	0.000	0.000	0.000
69	A	158	ASP	-1	-0.826	-0.888	20.422	-0.309	-0.309	0.000	0.000	0.000	0.000
70	A	159	LEU	0	-0.046	-0.026	23.398	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	160	LEU	0	-0.045	-0.019	19.988	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	161	TYR	0	0.006	-0.017	23.511	0.001	0.001	0.000	0.000	0.000	0.000
73	A	162	TYR	0	0.024	0.020	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	163	GLU	-1	-0.764	-0.892	29.621	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	164	GLU	-1	-0.816	-0.893	32.050	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	165	PHE	0	-0.042	-0.021	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	166	LEU	0	-0.009	-0.004	37.131	0.005	0.005	0.000	0.000	0.000	0.000
78	A	167	GLY	0	0.021	0.005	39.621	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	168	TYR	0	-0.066	-0.055	39.781	0.000	0.000	0.000	0.000	0.000	0.000
80	A	169	VAL	0	0.018	-0.017	42.470	0.001	0.001	0.000	0.000	0.000	0.000
81	A	170	SER	0	0.038	0.017	46.169	0.002	0.002	0.000	0.000	0.000	0.000
82	A	171	ARG	1	0.829	0.882	46.070	0.041	0.041	0.000	0.000	0.000	0.000
83	A	172	CYS	0	-0.049	-0.007	50.641	0.002	0.002	0.000	0.000	0.000	0.000
84	A	173	GLU	-1	-0.765	-0.812	49.397	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	174	PRO	0	0.053	0.016	52.576	0.000	0.000	0.000	0.000	0.000	0.000
86	A	175	LEU	0	0.014	-0.007	49.598	0.000	0.000	0.000	0.000	0.000	0.000
87	A	176	PHE	0	-0.028	-0.002	47.790	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	177	GLU	-1	-0.915	-0.937	51.388	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	178	GLN	0	-0.040	-0.010	52.259	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	179	ASP	-1	-0.859	-0.923	50.064	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	180	VAL	0	-0.064	-0.041	47.168	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	181	ILE	0	-0.044	-0.010	44.752	0.002	0.002	0.000	0.000	0.000	0.000
93	A	182	ARG	1	0.853	0.913	47.950	0.040	0.040	0.000	0.000	0.000	0.000
94	A	183	THR	0	0.023	-0.001	48.740	0.000	0.000	0.000	0.000	0.000	0.000
95	A	184	THR	0	-0.004	-0.014	50.033	0.000	0.000	0.000	0.000	0.000	0.000
96	A	185	GLU	-1	-0.859	-0.922	52.621	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	186	VAL	0	-0.037	-0.003	47.517	0.001	0.001	0.000	0.000	0.000	0.000
98	A	187	ASN	0	0.030	0.008	50.711	0.000	0.000	0.000	0.000	0.000	0.000
99	A	188	PRO	0	0.051	0.031	49.953	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	189	HIS	1	0.822	0.890	49.895	0.037	0.037	0.000	0.000	0.000	0.000
101	A	190	ARG	1	0.768	0.853	49.817	0.039	0.039	0.000	0.000	0.000	0.000
102	A	191	LEU	0	0.017	0.034	44.746	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	192	TRP	0	-0.030	-0.014	42.301	0.001	0.001	0.000	0.000	0.000	0.000
104	A	193	LEU	0	0.028	0.012	40.780	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	194	LEU	0	-0.027	-0.008	34.301	0.000	0.000	0.000	0.000	0.000	0.000
106	A	195	ASP	-1	-0.785	-0.908	36.941	-0.074	-0.074	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.809	-0.898	30.229	-0.130	-0.130	0.000	0.000	0.000	0.000
108	A	197	GLY	0	-0.028	-0.026	33.147	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	198	HIS	0	-0.023	-0.012	34.169	0.000	0.000	0.000	0.000	0.000	0.000
110	A	199	CYS	0	-0.061	-0.017	37.430	0.003	0.003	0.000	0.000	0.000	0.000
111	A	200	PHE	0	0.061	0.036	31.582	0.003	0.003	0.000	0.000	0.000	0.000
112	A	201	ARG	1	0.842	0.914	32.207	0.121	0.121	0.000	0.000	0.000	0.000
113	A	202	ASP	-1	-0.854	-0.917	38.227	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	203	GLN	0	0.038	0.016	33.519	0.002	0.002	0.000	0.000	0.000	0.000
115	A	204	LEU	0	0.015	0.011	38.831	0.003	0.003	0.000	0.000	0.000	0.000
116	A	205	VAL	0	0.060	0.025	41.268	0.005	0.005	0.000	0.000	0.000	0.000
117	A	206	ARG	1	0.872	0.942	43.950	0.070	0.070	0.000	0.000	0.000	0.000
118	A	207	PHE	0	0.010	-0.027	43.599	0.003	0.003	0.000	0.000	0.000	0.000
119	A	209	GLN	0	-0.023	-0.017	44.455	0.005	0.005	0.000	0.000	0.000	0.000
120	A	210	MET	0	-0.099	0.003	47.637	0.002	0.002	0.000	0.000	0.000	0.000
121	A	211	LYS	1	0.963	0.954	50.197	0.047	0.047	0.000	0.000	0.000	0.000
122	A	212	GLY	0	0.094	0.043	53.405	0.000	0.000	0.000	0.000	0.000	0.000
123	A	213	LEU	0	-0.051	-0.006	45.636	0.001	0.001	0.000	0.000	0.000	0.000
124	A	214	HIS	0	0.005	-0.015	45.972	0.001	0.001	0.000	0.000	0.000	0.000
125	A	215	GLU	-1	-0.907	-0.927	50.561	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	216	ARG	1	0.823	0.895	46.558	0.048	0.048	0.000	0.000	0.000	0.000
127	A	217	GLN	0	-0.025	-0.002	52.953	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	218	THR	0	0.024	0.008	47.568	0.001	0.001	0.000	0.000	0.000	0.000
129	A	219	ALA	0	0.010	0.013	47.401	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	220	TYR	0	0.010	-0.009	40.039	0.000	0.000	0.000	0.000	0.000	0.000
131	A	221	SER	0	-0.037	-0.008	41.032	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	222	GLY	0	0.016	0.010	37.042	0.002	0.002	0.000	0.000	0.000	0.000
133	A	223	GLY	0	-0.019	-0.007	36.349	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	224	SER	0	0.032	0.015	33.400	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	225	MET	0	0.040	0.015	33.144	0.005	0.005	0.000	0.000	0.000	0.000
136	A	226	GLU	-1	-0.941	-0.961	33.439	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	227	ALA	0	0.017	0.009	35.361	0.005	0.005	0.000	0.000	0.000	0.000
138	A	228	PHE	0	0.032	-0.009	38.300	0.004	0.004	0.000	0.000	0.000	0.000
139	A	229	MET	0	-0.029	-0.006	35.714	0.001	0.001	0.000	0.000	0.000	0.000
140	A	230	ARG	1	0.856	0.908	35.692	0.064	0.064	0.000	0.000	0.000	0.000
141	A	231	LEU	0	-0.022	0.000	40.996	0.003	0.003	0.000	0.000	0.000	0.000
142	A	232	VAL	0	0.004	0.025	42.687	0.003	0.003	0.000	0.000	0.000	0.000
143	A	233	GLU	-1	-0.750	-0.826	39.618	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	234	SER	0	-0.101	-0.045	44.399	0.003	0.003	0.000	0.000	0.000	0.000
145	A	235	GLY	0	0.007	-0.016	46.995	0.002	0.002	0.000	0.000	0.000	0.000
146	A	236	GLN	0	-0.068	-0.052	47.479	0.002	0.002	0.000	0.000	0.000	0.000
147	A	237	GLY	0	0.026	0.012	46.800	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	238	ILE	0	-0.004	-0.001	44.834	0.000	0.000	0.000	0.000	0.000	0.000
149	A	239	THR	0	-0.003	-0.016	39.669	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	240	PHE	0	0.000	0.002	39.124	0.001	0.001	0.000	0.000	0.000	0.000
151	A	241	ILE	0	0.030	0.007	35.671	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	242	PRO	0	-0.007	0.005	31.471	0.001	0.001	0.000	0.000	0.000	0.000
153	A	243	GLN	0	0.063	0.029	32.815	0.005	0.005	0.000	0.000	0.000	0.000
154	A	244	LEU	0	-0.021	-0.013	26.439	0.003	0.003	0.000	0.000	0.000	0.000
155	A	245	THR	0	-0.029	-0.027	30.308	0.000	0.000	0.000	0.000	0.000	0.000
156	A	246	VAL	0	0.025	0.015	32.114	0.007	0.007	0.000	0.000	0.000	0.000
157	A	247	GLU	-1	-0.861	-0.935	30.251	-0.101	-0.101	0.000	0.000	0.000	0.000
158	A	248	GLN	0	-0.054	-0.034	27.496	0.007	0.007	0.000	0.000	0.000	0.000
159	A	249	LEU	0	-0.056	0.002	32.549	0.005	0.005	0.000	0.000	0.000	0.000
160	A	250	SER	0	0.009	-0.016	36.256	0.002	0.002	0.000	0.000	0.000	0.000
161	A	251	PRO	0	0.021	-0.014	38.900	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	252	SER	0	0.036	0.018	42.064	0.000	0.000	0.000	0.000	0.000	0.000
163	A	253	GLN	0	0.033	0.011	37.365	0.000	0.000	0.000	0.000	0.000	0.000
164	A	254	LYS	1	0.882	0.938	36.093	0.066	0.066	0.000	0.000	0.000	0.000
165	A	255	GLU	-1	-0.821	-0.877	41.383	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	256	LEU	0	-0.030	0.003	42.872	0.001	0.001	0.000	0.000	0.000	0.000
167	A	257	VAL	0	-0.053	-0.013	39.672	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	258	ARG	1	0.792	0.887	42.711	0.051	0.051	0.000	0.000	0.000	0.000
169	A	259	PRO	0	0.051	0.033	41.893	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	260	PHE	0	0.008	-0.012	41.224	0.004	0.004	0.000	0.000	0.000	0.000
171	A	261	GLY	0	0.032	0.019	44.533	0.000	0.000	0.000	0.000	0.000	0.000
172	A	262	MET	0	-0.052	0.005	44.099	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	263	PRO	0	-0.032	-0.030	43.451	0.003	0.003	0.000	0.000	0.000	0.000
174	A	264	ARG	0	0.003	-0.008	40.725	0.001	0.001	0.000	0.000	0.000	0.000
175	A	265	PRO	0	-0.029	0.003	39.370	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	266	VAL	0	0.027	0.013	34.586	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	267	ARG	1	0.830	0.899	29.245	0.137	0.137	0.000	0.000	0.000	0.000
178	A	268	GLU	-1	-0.796	-0.884	29.632	-0.151	-0.151	0.000	0.000	0.000	0.000
179	A	269	VAL	0	-0.021	-0.006	24.096	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	270	ARG	1	0.779	0.851	24.280	0.187	0.187	0.000	0.000	0.000	0.000
181	A	271	LEU	0	-0.011	-0.008	16.582	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	272	ALA	0	0.009	-0.001	21.001	0.002	0.002	0.000	0.000	0.000	0.000
183	A	273	VAL	0	-0.003	-0.021	16.475	-0.046	-0.046	0.000	0.000	0.000	0.000
184	A	274	ARG	1	0.871	0.892	18.895	0.274	0.274	0.000	0.000	0.000	0.000
185	A	275	GLN	0	0.000	0.003	19.585	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	276	ASP	-1	-0.863	-0.895	19.778	-0.291	-0.291	0.000	0.000	0.000	0.000
187	A	277	TYR	0	-0.035	-0.033	11.636	-0.101	-0.101	0.000	0.000	0.000	0.000
188	A	278	SER	0	-0.003	-0.015	13.435	0.014	0.014	0.000	0.000	0.000	0.000
189	A	279	ARG	1	0.896	0.958	7.799	1.213	1.213	0.000	0.000	0.000	0.000
190	A	280	ARG	1	0.984	0.986	11.384	0.351	0.351	0.000	0.000	0.000	0.000
191	A	281	LYS	1	1.016	1.015	9.834	0.618	0.618	0.000	0.000	0.000	0.000
192	A	282	LEU	0	0.034	0.032	7.161	0.038	0.038	0.000	0.000	0.000	0.000
193	A	283	ARG	1	0.796	0.864	9.915	0.478	0.478	0.000	0.000	0.000	0.000
194	A	284	GLU	-1	-0.944	-0.969	13.501	-0.386	-0.386	0.000	0.000	0.000	0.000
195	A	285	GLN	0	-0.012	-0.010	8.988	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	286	LEU	0	-0.003	-0.022	10.598	0.068	0.068	0.000	0.000	0.000	0.000
197	A	287	ILE	0	0.023	0.019	14.009	0.076	0.076	0.000	0.000	0.000	0.000
198	A	288	GLY	0	0.000	0.004	16.541	0.050	0.050	0.000	0.000	0.000	0.000
199	A	289	LEU	0	-0.016	-0.014	12.081	0.040	0.040	0.000	0.000	0.000	0.000
200	A	290	LEU	0	0.007	0.007	16.597	0.044	0.044	0.000	0.000	0.000	0.000
201	A	291	ARG	1	0.892	0.953	18.827	0.261	0.261	0.000	0.000	0.000	0.000
202	A	292	SER	0	-0.101	-0.044	18.983	0.027	0.027	0.000	0.000	0.000	0.000
203	A	293	ALA	0	0.010	0.010	19.791	0.017	0.017	0.000	0.000	0.000	0.000
204	A	294	VAL	0	-0.039	-0.016	21.670	0.021	0.021	0.000	0.000	0.000	0.000
205	A	295	PRO	0	0.032	0.006	25.319	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	296	SER	0	0.062	0.023	27.819	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	297	ASP	-1	-0.915	-0.939	28.724	-0.106	-0.106	0.000	0.000	0.000	0.000
208	A	298	MET	0	0.010	0.010	28.833	0.002	0.002	0.000	0.000	0.000	0.000
209	A	299	HIS	0	-0.050	-0.022	24.552	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	300	LYS	1	0.894	0.944	28.686	0.119	0.119	0.000	0.000	0.000	0.000
211	A	301	LEU	0	-0.004	0.015	32.006	0.002	0.002	0.000	0.000	0.000	0.000
212	A	302	GLN	0	-0.003	-0.004	34.096	0.008	0.008	0.000	0.000	0.000	0.000
213	A	303	THR	0	0.017	-0.010	37.661	0.001	0.001	0.000	0.000	0.000	0.000
214	A	304	GLY	0	0.040	0.020	41.328	0.002	0.002	0.000	0.000	0.000	0.000
215	A	305	GLN	0	-0.054	-0.029	35.855	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	306	HIS	0	0.005	-0.014	39.743	0.000	0.000	0.000	0.000	0.000	0.000
217	A	307	LEU	0	-0.036	-0.013	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	308	ALA	0	-0.053	-0.025	37.204	0.005	0.005	0.000	0.000	0.000	0.000
219	A	309	HIS	0	0.007	0.008	37.423	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:THR)