FMO DATABASE

FMODB ID: R9728

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2732678.142657
FMO2-HF: Nuclear repulsion	2643592.422989
FMO2-HF: Total energy	-89085.719668
FMO2-MP2: Total energy	-89342.811259

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.
-8.584	-1.671	3.092	-5.138	-4.868	-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 : 0.004 / q_NPA : 0.010

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	0.885	0.932	3.803	-3.006	0.257	-0.030	-1.792	-1.442	0.008
4	A	93	LEU	0	-0.025	-0.009	6.909	-0.088	-0.088	0.000	0.000	0.000	0.000
5	A	94	ASN	0	0.024	0.048	9.694	0.106	0.106	0.000	0.000	0.000	0.000
6	A	95	ILE	0	0.029	0.018	13.385	0.005	0.005	0.000	0.000	0.000	0.000
7	A	96	ALA	0	0.036	0.019	15.674	0.033	0.033	0.000	0.000	0.000	0.000
8	A	97	VAL	0	-0.022	-0.031	19.121	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	98	LEU	0	0.059	0.048	21.700	0.018	0.018	0.000	0.000	0.000	0.000
10	A	99	PRO	0	0.079	0.045	25.338	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	100	THR	0	-0.050	-0.020	27.431	0.001	0.001	0.000	0.000	0.000	0.000
12	A	101	ILE	0	-0.007	0.013	23.731	0.004	0.004	0.000	0.000	0.000	0.000
13	A	102	ALA	0	0.005	0.002	22.933	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	103	PRO	0	0.052	0.019	23.544	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	104	TYR	0	0.010	0.049	26.167	0.004	0.004	0.000	0.000	0.000	0.000
16	A	105	LEU	0	-0.004	0.002	21.016	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	106	LEU	0	0.025	0.008	18.344	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	107	PRO	0	0.000	0.003	20.007	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	108	ARG	1	0.900	0.952	21.699	0.159	0.159	0.000	0.000	0.000	0.000
20	A	109	VAL	0	0.002	0.017	16.746	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	110	PHE	0	-0.006	0.003	15.807	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	111	PRO	0	-0.020	-0.019	15.210	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	112	ILE	0	0.032	0.011	15.254	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	113	TRP	0	0.065	0.024	11.529	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	114	LYS	1	0.912	0.980	10.852	0.245	0.245	0.000	0.000	0.000	0.000
26	A	115	LYS	1	0.895	0.942	11.008	0.198	0.198	0.000	0.000	0.000	0.000
27	A	116	GLU	-1	-0.879	-0.940	11.364	-0.280	-0.280	0.000	0.000	0.000	0.000
28	A	117	LEU	0	-0.080	-0.043	7.763	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	118	ALA	0	-0.001	0.007	6.519	-0.310	-0.310	0.000	0.000	0.000	0.000
30	A	119	GLY	0	-0.008	-0.007	3.340	-0.060	0.315	0.036	-0.127	-0.284	0.000
31	A	120	LEU	0	-0.039	-0.016	2.364	-6.818	-3.611	3.087	-3.199	-3.094	-0.033
32	A	121	GLU	-1	-0.872	-0.920	4.359	0.498	0.566	-0.001	-0.020	-0.048	0.000
33	A	122	ILE	0	-0.013	-0.016	7.229	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	123	HIS	0	-0.079	-0.061	10.246	0.131	0.131	0.000	0.000	0.000	0.000
35	A	124	VAL	0	0.004	0.000	13.388	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	125	SER	0	-0.022	-0.006	16.382	0.046	0.046	0.000	0.000	0.000	0.000
37	A	126	GLU	-1	-0.865	-0.936	19.720	-0.164	-0.164	0.000	0.000	0.000	0.000
38	A	127	MET	0	-0.090	-0.043	20.840	0.019	0.019	0.000	0.000	0.000	0.000
39	A	128	GLN	0	0.011	-0.003	25.168	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	129	THR	0	0.022	-0.031	27.008	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	130	SER	0	-0.010	-0.008	27.277	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	131	ARG	1	0.959	0.986	25.561	0.113	0.113	0.000	0.000	0.000	0.000
43	A	132	CYS	0	0.003	0.023	23.107	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	133	LEU	0	0.006	0.002	23.191	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	134	ALA	0	0.022	0.009	25.156	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	135	SER	0	-0.018	-0.031	21.053	0.005	0.005	0.000	0.000	0.000	0.000
47	A	136	LEU	0	-0.047	-0.003	18.863	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	137	LEU	0	-0.032	-0.017	20.813	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	138	SER	0	-0.028	-0.015	22.726	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	139	GLY	0	0.020	0.016	18.657	0.012	0.012	0.000	0.000	0.000	0.000
51	A	140	GLU	-1	-0.955	-0.951	17.456	-0.148	-0.148	0.000	0.000	0.000	0.000
52	A	141	ILE	0	-0.076	-0.052	16.306	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	142	ASP	-1	-0.881	-0.946	11.812	-0.658	-0.658	0.000	0.000	0.000	0.000
54	A	143	MET	0	-0.071	-0.044	12.080	0.001	0.001	0.000	0.000	0.000	0.000
55	A	144	ALA	0	0.027	0.012	16.824	0.020	0.020	0.000	0.000	0.000	0.000
56	A	145	ILE	0	-0.022	0.016	18.044	0.002	0.002	0.000	0.000	0.000	0.000
57	A	146	ILE	0	0.045	-0.009	21.491	0.020	0.020	0.000	0.000	0.000	0.000
58	A	147	ALA	0	-0.026	-0.016	25.201	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	148	SER	0	-0.003	-0.008	28.038	0.013	0.013	0.000	0.000	0.000	0.000
60	A	149	LYS	1	0.929	0.960	28.004	0.127	0.127	0.000	0.000	0.000	0.000
61	A	150	ALA	0	0.023	0.011	26.103	0.008	0.008	0.000	0.000	0.000	0.000
62	A	151	GLU	-1	-0.985	-0.971	28.249	-0.109	-0.109	0.000	0.000	0.000	0.000
63	A	152	THR	0	-0.028	-0.041	27.956	0.011	0.011	0.000	0.000	0.000	0.000
64	A	153	GLU	-1	-0.927	-0.958	28.170	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	154	GLY	0	0.057	0.028	26.040	0.001	0.001	0.000	0.000	0.000	0.000
66	A	155	LEU	0	-0.092	-0.052	22.672	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	156	GLU	-1	-0.822	-0.881	21.451	-0.260	-0.260	0.000	0.000	0.000	0.000
68	A	157	ASP	-1	-0.788	-0.889	22.514	-0.215	-0.215	0.000	0.000	0.000	0.000
69	A	158	ASP	-1	-0.870	-0.923	20.842	-0.281	-0.281	0.000	0.000	0.000	0.000
70	A	159	LEU	0	-0.055	-0.031	23.423	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	160	LEU	0	-0.063	-0.019	20.225	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	161	TYR	0	0.006	-0.022	23.605	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	162	TYR	0	0.029	0.025	27.256	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	163	GLU	-1	-0.770	-0.913	29.672	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	164	GLU	-1	-0.803	-0.875	32.078	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	165	PHE	0	-0.028	-0.016	34.777	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	166	LEU	0	0.012	0.006	37.335	0.005	0.005	0.000	0.000	0.000	0.000
78	A	167	GLY	0	0.015	0.004	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	168	TYR	0	-0.065	-0.048	40.079	0.000	0.000	0.000	0.000	0.000	0.000
80	A	169	VAL	0	0.022	-0.020	42.480	0.001	0.001	0.000	0.000	0.000	0.000
81	A	170	SER	0	0.029	-0.006	46.178	0.001	0.001	0.000	0.000	0.000	0.000
82	A	171	ARG	1	0.859	0.898	46.276	0.045	0.045	0.000	0.000	0.000	0.000
83	A	172	CYS	0	-0.053	-0.006	50.645	0.002	0.002	0.000	0.000	0.000	0.000
84	A	173	GLU	-1	-0.762	-0.800	49.345	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	174	PRO	0	0.064	0.024	52.583	0.000	0.000	0.000	0.000	0.000	0.000
86	A	175	LEU	0	0.013	-0.008	49.811	0.000	0.000	0.000	0.000	0.000	0.000
87	A	176	PHE	0	-0.039	-0.003	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	177	GLU	-1	-0.970	-0.972	51.399	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	178	GLN	0	0.031	0.030	52.142	0.000	0.000	0.000	0.000	0.000	0.000
90	A	179	ASP	-1	-0.877	-0.935	50.075	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	180	VAL	0	-0.071	-0.039	47.429	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	181	ILE	0	-0.021	-0.009	44.892	0.002	0.002	0.000	0.000	0.000	0.000
93	A	182	ARG	1	0.849	0.947	47.970	0.042	0.042	0.000	0.000	0.000	0.000
94	A	183	THR	0	0.032	0.002	48.852	0.000	0.000	0.000	0.000	0.000	0.000
95	A	184	THR	0	-0.020	-0.023	50.055	0.000	0.000	0.000	0.000	0.000	0.000
96	A	185	GLU	-1	-0.864	-0.953	52.631	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	186	VAL	0	-0.034	-0.004	47.620	0.000	0.000	0.000	0.000	0.000	0.000
98	A	187	ASN	0	0.029	0.009	50.726	0.001	0.001	0.000	0.000	0.000	0.000
99	A	188	PRO	0	0.073	0.051	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	189	HIS	1	0.870	0.936	49.904	0.037	0.037	0.000	0.000	0.000	0.000
101	A	190	ARG	1	0.756	0.847	49.830	0.041	0.041	0.000	0.000	0.000	0.000
102	A	191	LEU	0	0.004	0.026	44.412	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	192	TRP	0	-0.030	-0.018	42.245	0.001	0.001	0.000	0.000	0.000	0.000
104	A	193	LEU	0	0.003	-0.016	40.795	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	194	LEU	0	-0.033	-0.018	34.262	0.000	0.000	0.000	0.000	0.000	0.000
106	A	195	ASP	-1	-0.793	-0.915	36.965	-0.071	-0.071	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.791	-0.880	30.076	-0.125	-0.125	0.000	0.000	0.000	0.000
108	A	197	GLY	0	-0.047	-0.040	33.161	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	198	HIS	0	-0.017	0.004	34.182	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	199	CYS	0	-0.063	-0.015	37.446	0.003	0.003	0.000	0.000	0.000	0.000
111	A	200	PHE	0	0.061	0.034	31.907	0.003	0.003	0.000	0.000	0.000	0.000
112	A	201	ARG	1	0.916	0.962	32.368	0.112	0.112	0.000	0.000	0.000	0.000
113	A	202	ASP	-1	-0.842	-0.908	38.250	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	203	GLN	0	0.030	0.014	33.887	0.000	0.000	0.000	0.000	0.000	0.000
115	A	204	LEU	0	0.006	0.003	38.856	0.003	0.003	0.000	0.000	0.000	0.000
116	A	205	VAL	0	0.066	0.026	41.291	0.005	0.005	0.000	0.000	0.000	0.000
117	A	206	ARG	1	0.891	0.956	43.690	0.070	0.070	0.000	0.000	0.000	0.000
118	A	207	PHE	0	-0.005	-0.038	43.982	0.003	0.003	0.000	0.000	0.000	0.000
119	A	209	GLN	0	-0.013	-0.015	44.473	0.005	0.005	0.000	0.000	0.000	0.000
120	A	210	MET	0	-0.103	-0.006	47.655	0.003	0.003	0.000	0.000	0.000	0.000
121	A	211	LYS	1	0.984	0.961	50.215	0.043	0.043	0.000	0.000	0.000	0.000
122	A	212	GLY	0	0.073	0.036	53.420	0.000	0.000	0.000	0.000	0.000	0.000
123	A	213	LEU	0	-0.024	-0.002	45.683	0.001	0.001	0.000	0.000	0.000	0.000
124	A	214	HIS	0	-0.013	-0.020	45.910	0.001	0.001	0.000	0.000	0.000	0.000
125	A	215	GLU	-1	-0.940	-0.956	50.568	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	216	ARG	1	0.811	0.882	47.217	0.047	0.047	0.000	0.000	0.000	0.000
127	A	217	GLN	0	-0.006	0.004	52.892	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	218	THR	0	0.011	0.008	47.539	0.001	0.001	0.000	0.000	0.000	0.000
129	A	219	ALA	0	0.009	0.012	47.337	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	220	TYR	0	0.013	0.007	39.863	0.000	0.000	0.000	0.000	0.000	0.000
131	A	221	SER	0	-0.022	0.000	41.148	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	222	GLY	0	0.019	0.011	37.040	0.002	0.002	0.000	0.000	0.000	0.000
133	A	223	GLY	0	-0.010	-0.017	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	224	SER	0	0.025	0.017	33.412	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	225	MET	0	0.044	0.014	33.157	0.005	0.005	0.000	0.000	0.000	0.000
136	A	226	GLU	-1	-0.948	-0.964	33.473	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	227	ALA	0	0.015	0.002	35.356	0.005	0.005	0.000	0.000	0.000	0.000
138	A	228	PHE	0	0.040	-0.003	38.301	0.004	0.004	0.000	0.000	0.000	0.000
139	A	229	MET	0	-0.029	-0.010	36.010	0.001	0.001	0.000	0.000	0.000	0.000
140	A	230	ARG	1	0.844	0.909	35.575	0.069	0.069	0.000	0.000	0.000	0.000
141	A	231	LEU	0	0.007	0.017	40.990	0.003	0.003	0.000	0.000	0.000	0.000
142	A	232	VAL	0	-0.006	0.051	42.692	0.003	0.003	0.000	0.000	0.000	0.000
143	A	233	GLU	-1	-0.761	-0.846	39.681	-0.059	-0.059	0.000	0.000	0.000	0.000
144	A	234	SER	0	-0.128	-0.087	44.396	0.002	0.002	0.000	0.000	0.000	0.000
145	A	235	GLY	0	0.000	-0.024	46.989	0.003	0.003	0.000	0.000	0.000	0.000
146	A	236	GLN	0	-0.037	-0.035	47.527	0.001	0.001	0.000	0.000	0.000	0.000
147	A	237	GLY	0	0.011	0.005	46.801	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	238	ILE	0	0.013	0.008	44.913	0.000	0.000	0.000	0.000	0.000	0.000
149	A	239	THR	0	-0.006	0.006	39.984	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	240	PHE	0	-0.012	-0.003	39.107	0.001	0.001	0.000	0.000	0.000	0.000
151	A	241	ILE	0	0.031	0.009	35.700	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	242	PRO	0	0.004	0.010	31.485	0.002	0.002	0.000	0.000	0.000	0.000
153	A	243	GLN	0	0.061	0.021	32.771	0.005	0.005	0.000	0.000	0.000	0.000
154	A	244	LEU	0	-0.034	-0.014	26.534	0.002	0.002	0.000	0.000	0.000	0.000
155	A	245	THR	0	-0.041	-0.076	30.320	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	246	VAL	0	0.025	0.010	32.124	0.007	0.007	0.000	0.000	0.000	0.000
157	A	247	GLU	-1	-0.932	-0.980	30.700	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	248	GLN	0	-0.065	-0.034	27.642	0.006	0.006	0.000	0.000	0.000	0.000
159	A	249	LEU	0	-0.059	0.001	32.552	0.005	0.005	0.000	0.000	0.000	0.000
160	A	250	SER	0	-0.001	-0.014	36.259	0.003	0.003	0.000	0.000	0.000	0.000
161	A	251	PRO	0	0.012	-0.020	38.899	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	252	SER	0	0.035	0.015	42.066	0.000	0.000	0.000	0.000	0.000	0.000
163	A	253	GLN	0	0.020	0.010	37.140	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	254	LYS	1	0.945	0.972	36.853	0.071	0.071	0.000	0.000	0.000	0.000
165	A	255	GLU	-1	-0.831	-0.885	41.390	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	256	LEU	0	-0.024	0.008	43.039	0.002	0.002	0.000	0.000	0.000	0.000
167	A	257	VAL	0	-0.045	-0.008	39.622	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	258	ARG	1	0.779	0.877	42.723	0.053	0.053	0.000	0.000	0.000	0.000
169	A	259	PRO	0	0.058	0.028	41.954	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	260	PHE	0	-0.005	-0.013	41.415	0.004	0.004	0.000	0.000	0.000	0.000
171	A	261	GLY	0	0.031	0.019	44.557	0.000	0.000	0.000	0.000	0.000	0.000
172	A	262	MET	0	-0.065	0.002	43.862	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	263	PRO	0	-0.033	-0.028	43.510	0.003	0.003	0.000	0.000	0.000	0.000
174	A	264	ARG	0	0.010	-0.008	40.774	0.001	0.001	0.000	0.000	0.000	0.000
175	A	265	PRO	0	-0.033	0.003	39.351	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	266	VAL	0	0.031	0.021	34.717	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	267	ARG	1	0.862	0.918	29.467	0.138	0.138	0.000	0.000	0.000	0.000
178	A	268	GLU	-1	-0.803	-0.893	29.621	-0.150	-0.150	0.000	0.000	0.000	0.000
179	A	269	VAL	0	-0.032	-0.009	24.093	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	270	ARG	1	0.790	0.842	24.288	0.182	0.182	0.000	0.000	0.000	0.000
181	A	271	LEU	0	-0.016	-0.011	16.406	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	272	ALA	0	0.004	-0.002	21.032	0.002	0.002	0.000	0.000	0.000	0.000
183	A	273	VAL	0	0.024	-0.015	16.757	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	274	ARG	1	0.861	0.931	18.955	0.240	0.240	0.000	0.000	0.000	0.000
185	A	275	GLN	0	0.001	0.001	19.657	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	276	ASP	-1	-0.874	-0.922	19.864	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	277	TYR	0	0.035	0.020	11.600	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	278	SER	0	-0.012	-0.018	13.413	0.006	0.006	0.000	0.000	0.000	0.000
189	A	279	ARG	1	0.905	0.959	6.455	1.303	1.303	0.000	0.000	0.000	0.000
190	A	280	ARG	1	1.032	1.002	11.456	0.309	0.309	0.000	0.000	0.000	0.000
191	A	281	LYS	1	1.005	1.006	9.809	0.635	0.635	0.000	0.000	0.000	0.000
192	A	282	LEU	0	0.043	0.039	7.288	0.013	0.013	0.000	0.000	0.000	0.000
193	A	283	ARG	1	0.817	0.880	9.938	0.453	0.453	0.000	0.000	0.000	0.000
194	A	284	GLU	-1	-0.945	-0.965	13.531	-0.358	-0.358	0.000	0.000	0.000	0.000
195	A	285	GLN	0	-0.010	-0.009	8.929	-0.103	-0.103	0.000	0.000	0.000	0.000
196	A	286	LEU	0	-0.013	-0.028	10.699	0.061	0.061	0.000	0.000	0.000	0.000
197	A	287	ILE	0	0.015	0.018	14.002	0.073	0.073	0.000	0.000	0.000	0.000
198	A	288	GLY	0	0.000	0.001	16.526	0.049	0.049	0.000	0.000	0.000	0.000
199	A	289	LEU	0	0.000	-0.009	12.197	0.036	0.036	0.000	0.000	0.000	0.000
200	A	290	LEU	0	0.007	0.004	16.634	0.043	0.043	0.000	0.000	0.000	0.000
201	A	291	ARG	1	0.922	0.977	18.859	0.266	0.266	0.000	0.000	0.000	0.000
202	A	292	SER	0	-0.081	-0.025	19.013	0.030	0.030	0.000	0.000	0.000	0.000
203	A	293	ALA	0	0.013	0.014	19.861	0.016	0.016	0.000	0.000	0.000	0.000
204	A	294	VAL	0	-0.046	-0.026	21.696	0.021	0.021	0.000	0.000	0.000	0.000
205	A	295	PRO	0	0.021	0.003	25.347	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	296	SER	0	0.087	0.024	27.823	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	297	ASP	-1	-0.924	-0.935	28.733	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	298	MET	0	-0.017	-0.001	28.830	0.001	0.001	0.000	0.000	0.000	0.000
209	A	299	HIS	0	-0.091	-0.061	24.764	0.001	0.001	0.000	0.000	0.000	0.000
210	A	300	LYS	1	0.897	0.943	28.666	0.122	0.122	0.000	0.000	0.000	0.000
211	A	301	LEU	0	-0.003	0.017	31.991	0.002	0.002	0.000	0.000	0.000	0.000
212	A	302	GLN	0	0.005	-0.002	34.094	0.008	0.008	0.000	0.000	0.000	0.000
213	A	303	THR	0	0.008	-0.012	37.643	0.001	0.001	0.000	0.000	0.000	0.000
214	A	304	GLY	0	0.045	0.019	41.311	0.002	0.002	0.000	0.000	0.000	0.000
215	A	305	GLN	0	-0.081	-0.051	35.833	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	306	HIS	0	0.007	-0.014	39.770	0.000	0.000	0.000	0.000	0.000	0.000
217	A	307	LEU	0	-0.035	-0.016	33.561	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	308	ALA	0	-0.064	-0.030	37.212	0.005	0.005	0.000	0.000	0.000	0.000
219	A	309	HIS	0	0.011	0.014	37.454	-0.004	-0.004	0.000	0.000	0.000	0.000

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