FMO DATABASE

FMODB ID: YVM12

Calculation Name: 1UXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UXO

Chain ID: A

ChEMBL ID:

UniProt ID: P96671

Base Structure: X-ray

Registration Date: 2023-09-23

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2152034.4309
FMO2-HF: Nuclear repulsion	2079238.658749
FMO2-HF: Total energy	-72795.772151
FMO2-MP2: Total energy	-73012.628201

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-6.055	-2.2	0.318	-1.66	-2.511	-0.009

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / 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	A	4	GLN	0	-0.004	0.014	2.822	-5.348	-2.416	0.318	-1.514	-1.736	-0.009
4	A	5	VAL	0	-0.016	-0.004	5.366	0.811	0.831	-0.001	-0.002	-0.016	0.000
5	A	6	TYR	0	0.019	-0.014	8.880	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.023	-0.017	11.749	0.143	0.143	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.011	0.008	15.011	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.015	0.021	18.300	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.083	0.036	21.681	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.027	-0.007	25.244	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.875	0.951	28.678	0.173	0.173	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.006	0.006	25.082	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.027	0.011	23.350	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.014	-0.034	18.685	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.071	-0.043	20.058	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.025	-0.017	22.562	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.036	0.016	22.596	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	TRP	0	0.037	0.018	18.252	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.025	0.001	17.848	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.026	0.007	16.888	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.005	0.005	17.195	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.035	0.013	14.289	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.910	0.942	11.415	1.087	1.087	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.936	0.961	12.417	0.312	0.312	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.798	0.901	14.456	0.137	0.137	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.038	0.017	9.807	0.065	0.065	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.024	0.024	9.772	0.024	0.024	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.054	-0.023	10.960	0.061	0.061	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.812	-0.863	10.787	0.022	0.022	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.037	-0.014	8.090	0.174	0.174	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.093	-0.048	5.683	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.027	-0.015	4.179	0.345	0.446	-0.001	-0.007	-0.093	0.000
33	A	34	ALA	0	0.013	-0.001	6.011	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.858	-0.904	8.955	-1.685	-1.685	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.024	-0.005	11.403	0.043	0.043	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.018	0.003	13.427	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.002	-0.004	16.729	0.100	0.100	0.000	0.000	0.000	0.000
38	A	39	MET	0	0.009	0.014	19.004	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.012	0.010	22.826	0.020	0.020	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.013	0.002	26.076	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.064	0.037	26.534	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.012	-0.026	28.463	0.014	0.014	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.057	-0.032	31.839	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.020	0.014	28.726	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.870	0.910	29.464	0.194	0.194	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.018	0.008	26.536	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.892	-0.964	26.644	-0.229	-0.229	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.855	-0.920	26.416	-0.265	-0.265	0.000	0.000	0.000	0.000
49	A	50	TRP	0	-0.056	-0.046	23.914	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.006	-0.013	22.123	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.861	-0.918	21.548	-0.344	-0.344	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.068	-0.038	19.641	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.026	-0.021	17.447	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.042	-0.022	16.645	-0.084	-0.084	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.025	-0.011	17.356	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.015	-0.015	12.004	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	58	GLN	0	0.028	0.036	12.209	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.050	-0.032	12.121	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.057	-0.029	7.878	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.043	0.002	7.835	-0.411	-0.411	0.000	0.000	0.000	0.000
61	A	62	HIS	0	0.028	0.019	4.001	1.308	1.757	0.001	-0.087	-0.362	0.000
62	A	63	GLU	-1	-0.745	-0.852	6.467	0.485	0.485	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.074	-0.038	3.868	-0.177	0.176	0.001	-0.050	-0.304	0.000
64	A	65	THR	0	0.021	0.001	5.921	-1.322	-1.322	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.043	-0.018	7.407	0.471	0.471	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.023	0.017	11.125	-0.213	-0.213	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.005	0.001	13.712	0.124	0.124	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.020	0.012	16.082	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.003	-0.006	19.338	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.020	0.001	22.563	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.009	0.000	25.500	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.047	0.019	22.062	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.094	-0.024	21.931	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.014	0.013	23.294	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.031	0.020	22.986	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.006	-0.004	17.972	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.027	-0.008	20.431	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.810	0.879	22.693	0.153	0.153	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.007	-0.002	15.917	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.030	-0.026	15.992	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.789	-0.868	19.654	-0.105	-0.105	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.006	0.006	22.479	0.026	0.026	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.025	0.014	14.812	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.011	-0.005	18.700	0.064	0.064	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.012	-0.004	13.125	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.815	0.863	9.278	-0.230	-0.230	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.022	-0.018	11.775	0.086	0.086	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.015	0.029	12.980	-0.085	-0.085	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.042	0.012	10.635	0.068	0.068	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.028	0.024	9.916	0.164	0.164	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.026	-0.035	10.765	0.102	0.102	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.011	0.007	13.758	-0.142	-0.142	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.043	-0.016	16.055	0.069	0.069	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.000	-0.008	18.573	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.008	-0.003	20.520	0.034	0.034	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.018	-0.001	23.211	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.052	0.017	25.615	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.021	-0.017	26.263	0.021	0.021	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.049	0.013	28.249	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.839	0.909	30.154	0.073	0.073	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.018	-0.028	33.662	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.050	0.019	31.612	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.002	-0.012	35.968	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.007	-0.002	37.383	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.038	-0.024	33.243	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.047	0.027	35.906	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	MET	0	-0.084	-0.026	34.546	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.007	0.001	31.138	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.781	-0.876	32.929	-0.116	-0.116	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.816	-0.881	32.120	-0.174	-0.174	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.005	-0.009	26.283	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.070	-0.025	29.458	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.037	0.009	31.775	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.036	0.019	33.042	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.008	-0.017	32.658	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.002	0.013	26.294	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.886	-0.938	26.568	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.017	-0.020	25.702	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.041	-0.015	24.883	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.885	0.949	19.510	0.135	0.135	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.030	-0.007	20.966	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.032	-0.015	19.989	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.929	-0.958	19.676	0.076	0.076	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.026	-0.025	16.899	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.037	-0.016	14.875	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.926	0.981	12.934	-0.694	-0.694	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.070	-0.036	13.216	0.060	0.060	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.861	0.930	16.719	-0.117	-0.117	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.013	0.007	19.448	0.030	0.030	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.008	0.016	21.520	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.017	0.000	20.904	0.022	0.022	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.016	0.000	24.905	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.041	0.032	28.299	0.017	0.017	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.879	0.943	31.059	0.036	0.036	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.811	-0.909	34.556	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.719	-0.820	30.896	-0.127	-0.127	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.082	-0.055	34.219	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.071	-0.029	32.435	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.031	-0.016	29.670	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.019	0.023	32.819	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.073	0.024	30.959	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.031	-0.027	32.987	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.011	-0.010	32.870	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.016	0.007	28.703	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.902	0.956	29.463	0.018	0.018	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.820	-0.878	31.264	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.037	0.025	25.777	0.005	0.005	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.018	-0.024	26.648	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.045	-0.025	27.497	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	GLN	0	-0.062	-0.035	29.198	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.002	-0.003	22.468	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.908	-0.944	24.035	0.082	0.082	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.031	0.008	23.204	0.013	0.013	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.002	0.002	22.881	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.014	-0.010	24.425	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.039	-0.027	22.347	0.017	0.017	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.887	-0.952	26.967	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.016	-0.004	27.282	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.051	-0.030	30.395	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	HIS	0	-0.029	-0.046	33.398	0.006	0.006	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.021	0.006	30.431	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.024	0.041	30.403	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	164	HIS	0	-0.062	-0.072	29.231	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.038	-0.029	25.616	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.015	0.004	26.213	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.770	-0.888	27.096	-0.223	-0.223	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.948	-0.971	28.595	-0.146	-0.146	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.897	-0.937	31.098	-0.120	-0.120	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.003	0.008	30.576	0.010	0.010	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.036	-0.011	25.922	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	THR	0	0.017	-0.002	24.657	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.087	-0.049	22.053	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.022	0.006	21.245	0.014	0.014	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.019	0.000	20.455	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	176	ILE	0	0.066	0.045	20.187	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.033	0.018	16.811	0.015	0.015	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.063	-0.058	13.432	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.877	-0.934	15.796	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.035	-0.018	17.643	0.051	0.051	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.018	0.017	11.420	0.040	0.040	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.021	-0.003	12.811	0.064	0.064	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.053	-0.034	13.570	0.137	0.137	0.000	0.000	0.000	0.000
183	A	184	TYR	0	-0.026	-0.041	12.796	0.105	0.105	0.000	0.000	0.000	0.000
184	A	185	PHE	0	0.017	0.003	9.420	0.150	0.150	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.059	-0.006	10.781	0.223	0.223	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.850	0.944	12.324	-0.109	-0.109	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)