FMO DATABASE

FMODB ID: N185Q

Calculation Name: 2OZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D120

Base Structure: X-ray

Registration Date: 2023-03-13

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2295162.925273
FMO2-HF: Nuclear repulsion	2215369.385744
FMO2-HF: Total energy	-79793.539528
FMO2-MP2: Total energy	-80022.962585

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:31:MET)

Summations of interaction energy for fragment #1(A:31:MET)

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.
-9.638	-4.284	4.404	-2.28	-7.474	-0.006

Interaction energy analysis for fragmet #1(A:31:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.007

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	33	ALA	0	0.006	0.002	3.393	-1.154	0.033	0.008	-0.339	-0.856	0.002
4	A	34	MET	0	0.052	0.034	3.515	0.224	0.808	0.010	-0.113	-0.480	0.000
5	A	35	LEU	0	-0.008	-0.012	2.422	0.533	1.407	1.423	-0.417	-1.881	-0.001
6	A	36	LEU	0	-0.008	0.006	5.692	0.823	0.823	0.000	0.000	0.000	0.000
7	A	37	ALA	0	0.042	0.018	7.966	0.295	0.295	0.000	0.000	0.000	0.000
8	A	38	SER	0	-0.052	-0.023	8.642	0.321	0.321	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.012	-0.014	9.792	0.201	0.201	0.000	0.000	0.000	0.000
10	A	40	VAL	0	0.010	0.026	12.336	0.120	0.120	0.000	0.000	0.000	0.000
11	A	41	ALA	0	-0.004	0.002	15.304	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	42	ASP	-1	-0.828	-0.914	17.250	-0.175	-0.175	0.000	0.000	0.000	0.000
13	A	43	ASP	-1	-0.873	-0.921	19.992	-0.391	-0.391	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.879	0.928	22.141	0.185	0.185	0.000	0.000	0.000	0.000
15	A	45	ALA	0	0.010	0.009	23.353	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	46	CYS	0	-0.074	-0.028	21.423	0.009	0.009	0.000	0.000	0.000	0.000
17	A	47	ARG	1	0.927	0.964	22.858	0.088	0.088	0.000	0.000	0.000	0.000
18	A	48	ILE	0	-0.005	-0.019	16.533	0.005	0.005	0.000	0.000	0.000	0.000
19	A	49	ALA	0	0.026	0.028	19.410	0.007	0.007	0.000	0.000	0.000	0.000
20	A	50	ASP	-1	-0.815	-0.926	12.941	-0.146	-0.146	0.000	0.000	0.000	0.000
21	A	51	LEU	0	-0.060	-0.048	16.216	0.031	0.031	0.000	0.000	0.000	0.000
22	A	52	GLY	0	0.091	0.084	14.334	0.042	0.042	0.000	0.000	0.000	0.000
23	A	53	ALA	0	-0.036	-0.050	12.804	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	54	GLY	0	-0.025	-0.028	11.262	0.061	0.061	0.000	0.000	0.000	0.000
25	A	55	ALA	0	0.045	0.032	11.789	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	56	GLY	0	0.092	0.033	12.876	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	57	ALA	0	-0.017	-0.005	7.410	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	58	ALA	0	-0.011	-0.002	8.667	-0.244	-0.244	0.000	0.000	0.000	0.000
29	A	59	GLY	0	0.082	0.026	9.491	-0.101	-0.101	0.000	0.000	0.000	0.000
30	A	60	MET	0	-0.028	-0.011	11.306	0.003	0.003	0.000	0.000	0.000	0.000
31	A	61	ALA	0	0.016	0.012	8.392	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	62	VAL	0	-0.058	-0.025	10.498	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	63	ALA	0	0.019	0.010	13.328	0.032	0.032	0.000	0.000	0.000	0.000
34	A	64	ALA	0	-0.033	-0.001	12.698	0.040	0.040	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.849	0.924	12.238	0.798	0.798	0.000	0.000	0.000	0.000
36	A	66	LEU	0	-0.039	-0.010	15.201	0.048	0.048	0.000	0.000	0.000	0.000
37	A	67	GLU	-1	-0.905	-0.965	18.198	-0.257	-0.257	0.000	0.000	0.000	0.000
38	A	68	LYS	1	0.846	0.918	20.960	0.289	0.289	0.000	0.000	0.000	0.000
39	A	69	ALA	0	-0.025	-0.003	18.769	0.025	0.025	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.926	-0.957	20.787	-0.136	-0.136	0.000	0.000	0.000	0.000
41	A	71	VAL	0	-0.025	-0.018	15.965	0.001	0.001	0.000	0.000	0.000	0.000
42	A	72	THR	0	0.016	0.017	19.379	0.013	0.013	0.000	0.000	0.000	0.000
43	A	73	LEU	0	-0.025	-0.014	14.862	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	74	TYR	0	-0.004	-0.033	18.098	0.007	0.007	0.000	0.000	0.000	0.000
45	A	75	GLU	-1	-0.857	-0.933	16.358	0.154	0.154	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.914	0.960	19.989	-0.211	-0.211	0.000	0.000	0.000	0.000
47	A	77	SER	0	-0.032	-0.019	21.877	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	78	GLN	0	0.123	0.056	22.744	0.004	0.004	0.000	0.000	0.000	0.000
49	A	79	GLU	-1	-0.971	-0.980	22.389	0.166	0.166	0.000	0.000	0.000	0.000
50	A	80	MET	0	-0.031	-0.006	15.595	0.020	0.020	0.000	0.000	0.000	0.000
51	A	81	ALA	0	0.049	0.024	18.844	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	82	GLU	-1	-0.828	-0.902	20.786	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.034	-0.012	14.075	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	84	ALA	0	0.021	0.003	16.327	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	85	ARG	1	0.786	0.868	17.314	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	86	ARG	1	0.822	0.876	20.288	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	87	SER	0	-0.028	-0.001	13.826	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	88	LEU	0	-0.008	-0.021	16.178	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	89	GLU	-1	-0.883	-0.900	18.203	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	90	LEU	0	-0.044	-0.013	15.851	0.003	0.003	0.000	0.000	0.000	0.000
61	A	91	PRO	0	0.000	-0.016	19.322	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	92	ASP	-1	-0.943	-0.971	14.566	-0.388	-0.388	0.000	0.000	0.000	0.000
63	A	93	ASN	0	-0.033	-0.019	14.290	-0.108	-0.108	0.000	0.000	0.000	0.000
64	A	94	ALA	0	-0.004	-0.008	17.030	0.003	0.003	0.000	0.000	0.000	0.000
65	A	95	ALA	0	-0.050	-0.016	18.354	0.012	0.012	0.000	0.000	0.000	0.000
66	A	96	PHE	0	0.007	-0.014	13.823	0.003	0.003	0.000	0.000	0.000	0.000
67	A	97	SER	0	0.032	0.028	18.928	0.011	0.011	0.000	0.000	0.000	0.000
68	A	98	ALA	0	0.006	0.003	19.786	0.018	0.018	0.000	0.000	0.000	0.000
69	A	99	ARG	1	0.801	0.910	18.682	0.337	0.337	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.037	-0.014	15.893	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	101	GLU	-1	-0.914	-0.947	20.057	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	102	VAL	0	-0.041	-0.008	18.744	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	103	LEU	0	-0.004	0.000	21.236	0.008	0.008	0.000	0.000	0.000	0.000
74	A	104	GLU	-1	-0.869	-0.940	22.406	0.058	0.058	0.000	0.000	0.000	0.000
75	A	105	ALA	0	0.022	0.003	23.688	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	106	ASP	-1	-0.853	-0.917	23.455	0.154	0.154	0.000	0.000	0.000	0.000
77	A	107	VAL	0	0.031	0.014	19.851	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	108	THR	0	-0.076	-0.026	22.794	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	109	LEU	0	0.006	0.013	24.950	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.937	0.952	27.913	-0.111	-0.111	0.000	0.000	0.000	0.000
81	A	111	ALA	0	-0.019	-0.017	30.584	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	112	LYS	1	1.014	0.998	32.736	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	113	ALA	0	0.075	0.062	32.487	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	114	ARG	1	0.917	0.957	26.800	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.045	0.020	29.866	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	116	GLU	-1	-0.974	-0.993	31.887	0.027	0.027	0.000	0.000	0.000	0.000
87	A	117	ALA	0	-0.042	-0.012	28.517	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	118	GLY	0	0.038	0.026	28.141	0.000	0.000	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.070	-0.013	23.510	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	120	PRO	0	-0.011	-0.005	26.731	0.008	0.008	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.891	-0.958	28.231	0.010	0.010	0.000	0.000	0.000	0.000
92	A	122	GLU	-1	-1.064	-1.036	28.561	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	123	HIS	0	0.041	0.025	26.034	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	124	PHE	0	0.008	-0.008	22.390	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	125	HIS	0	0.031	0.017	22.923	0.006	0.006	0.000	0.000	0.000	0.000
96	A	126	HIS	0	-0.026	-0.031	17.759	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	127	VAL	0	0.000	0.000	17.719	0.010	0.010	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.020	-0.012	12.226	0.000	0.000	0.000	0.000	0.000	0.000
99	A	129	MET	0	-0.039	-0.015	12.965	0.063	0.063	0.000	0.000	0.000	0.000
100	A	130	ASN	0	-0.005	-0.023	7.284	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	131	PRO	0	0.012	0.028	10.866	0.077	0.077	0.000	0.000	0.000	0.000
102	A	132	PRO	0	-0.005	0.010	12.365	0.118	0.118	0.000	0.000	0.000	0.000
103	A	133	TYR	0	0.006	-0.012	8.071	0.069	0.069	0.000	0.000	0.000	0.000
104	A	155	GLY	0	0.035	0.016	19.806	0.013	0.013	0.000	0.000	0.000	0.000
105	A	156	LEU	0	-0.011	-0.017	17.465	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	157	PHE	0	0.023	0.007	13.163	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.775	-0.877	19.021	0.108	0.108	0.000	0.000	0.000	0.000
108	A	159	ASP	-1	-0.865	-0.944	22.540	0.148	0.148	0.000	0.000	0.000	0.000
109	A	160	TRP	0	0.041	0.011	15.054	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	161	ILE	0	0.018	-0.001	17.384	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	162	ARG	1	0.773	0.906	20.855	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	163	THR	0	-0.049	-0.053	22.705	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	164	ALA	0	0.033	0.017	19.857	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	165	SER	0	-0.020	-0.022	21.915	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	166	ALA	0	-0.063	-0.031	24.666	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	167	ILE	0	0.062	0.043	21.908	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	168	MET	0	-0.077	0.029	19.848	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	169	VAL	0	-0.007	-0.003	25.072	0.011	0.011	0.000	0.000	0.000	0.000
119	A	170	SER	0	-0.011	-0.023	26.511	0.003	0.003	0.000	0.000	0.000	0.000
120	A	171	GLY	0	-0.006	-0.005	26.391	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	172	GLY	0	0.027	0.016	23.655	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	173	GLN	0	-0.042	-0.033	15.635	0.035	0.035	0.000	0.000	0.000	0.000
123	A	174	LEU	0	0.000	0.005	16.351	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	175	SER	0	0.007	-0.011	12.537	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	176	LEU	0	0.013	0.008	11.390	0.011	0.011	0.000	0.000	0.000	0.000
126	A	177	ILE	0	-0.012	0.004	4.050	-0.213	-0.053	0.000	-0.028	-0.132	0.000
127	A	178	SER	0	0.004	-0.004	8.467	0.024	0.024	0.000	0.000	0.000	0.000
128	A	179	ARG	1	0.926	0.971	8.372	-0.684	-0.684	0.000	0.000	0.000	0.000
129	A	180	PRO	0	0.072	0.036	9.250	-0.231	-0.231	0.000	0.000	0.000	0.000
130	A	181	GLN	0	0.025	-0.003	12.323	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	182	SER	0	-0.014	0.008	13.922	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	183	VAL	0	0.018	0.013	15.728	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	184	ALA	0	0.021	0.004	16.848	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	185	GLU	-1	-0.865	-0.936	18.337	0.357	0.357	0.000	0.000	0.000	0.000
135	A	186	ILE	0	0.011	0.005	13.817	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	187	ILE	0	-0.002	-0.005	18.308	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	188	ALA	0	-0.025	-0.013	20.937	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	189	ALA	0	0.006	0.020	20.426	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	190	CYS	0	-0.041	-0.010	19.731	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	191	GLY	0	0.057	0.036	22.615	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	192	SER	0	-0.067	-0.046	26.222	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	193	ARG	1	0.749	0.872	24.517	-0.116	-0.116	0.000	0.000	0.000	0.000
143	A	194	PHE	0	0.019	-0.001	21.669	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	195	GLY	0	0.051	0.035	23.687	0.018	0.018	0.000	0.000	0.000	0.000
145	A	196	GLY	0	-0.041	-0.035	22.505	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	197	LEU	0	0.024	0.016	18.592	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.801	-0.879	16.515	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	199	ILE	0	-0.005	-0.009	13.975	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	200	THR	0	0.023	0.024	10.740	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	201	LEU	0	0.003	0.011	10.281	0.112	0.112	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.035	0.022	4.236	-0.608	-0.254	0.025	-0.089	-0.289	0.001
152	A	203	HIS	0	-0.003	-0.022	7.501	0.388	0.388	0.000	0.000	0.000	0.000
153	A	204	PRO	0	0.002	0.013	5.055	-0.182	-0.182	0.000	0.000	0.000	0.000
154	A	205	ARG	1	0.920	0.945	6.067	-0.395	-0.395	0.000	0.000	0.000	0.000
155	A	206	PRO	0	0.015	0.000	9.503	0.112	0.112	0.000	0.000	0.000	0.000
156	A	207	GLY	0	-0.016	-0.003	13.068	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	208	GLU	-1	-0.864	-0.917	9.526	0.419	0.419	0.000	0.000	0.000	0.000
158	A	209	ASP	-1	-0.863	-0.923	11.841	0.560	0.560	0.000	0.000	0.000	0.000
159	A	210	ALA	0	-0.070	-0.035	9.438	0.122	0.122	0.000	0.000	0.000	0.000
160	A	211	VAL	0	0.023	-0.004	4.505	-0.105	0.028	0.001	-0.021	-0.112	0.000
161	A	212	ARG	1	0.823	0.899	3.820	-3.622	-3.041	0.057	-0.102	-0.536	0.000
162	A	213	MET	0	-0.046	-0.012	6.818	-0.361	-0.361	0.000	0.000	0.000	0.000
163	A	214	LEU	0	0.054	0.035	6.145	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.013	-0.014	9.644	0.035	0.035	0.000	0.000	0.000	0.000
165	A	216	THR	0	0.059	0.047	13.244	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	217	ALA	0	-0.030	-0.021	15.615	0.039	0.039	0.000	0.000	0.000	0.000
167	A	218	ILE	0	0.004	0.015	19.334	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	219	LYS	1	0.930	0.970	22.522	0.025	0.025	0.000	0.000	0.000	0.000
169	A	220	GLY	0	0.000	-0.002	24.923	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	221	SER	0	-0.054	-0.011	25.141	0.003	0.003	0.000	0.000	0.000	0.000
171	A	222	ARG	1	1.006	0.983	27.273	0.006	0.006	0.000	0.000	0.000	0.000
172	A	223	ALA	0	-0.042	-0.001	25.517	0.007	0.007	0.000	0.000	0.000	0.000
173	A	224	ARG	1	0.983	0.993	25.347	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	225	LEU	0	0.026	0.021	20.297	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	226	THR	0	-0.085	-0.050	20.454	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	227	PHE	0	0.059	0.024	16.192	0.005	0.005	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.826	0.915	15.028	0.106	0.106	0.000	0.000	0.000	0.000
178	A	229	ALA	0	0.005	-0.004	16.079	0.049	0.049	0.000	0.000	0.000	0.000
179	A	230	PRO	0	-0.003	0.006	11.979	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	231	LEU	0	0.026	0.016	7.733	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	232	ILE	0	-0.003	0.005	8.618	0.304	0.304	0.000	0.000	0.000	0.000
182	A	233	MET	0	-0.021	-0.006	2.876	-1.143	-1.267	2.710	-0.549	-2.037	-0.003
183	A	234	HIS	1	0.834	0.914	4.671	0.586	0.652	-0.001	-0.001	-0.064	0.000
184	A	235	GLU	-1	-0.831	-0.917	8.742	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	236	THR	0	0.006	-0.025	12.053	0.000	0.000	0.000	0.000	0.000	0.000
186	A	237	GLY	0	-0.023	-0.004	13.881	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.020	0.005	11.688	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	239	HIS	0	0.022	-0.005	10.757	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	240	ALA	0	0.003	0.015	9.445	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	241	PHE	0	-0.018	-0.008	3.061	-0.660	-0.142	0.066	-0.111	-0.472	0.000
191	A	242	THR	0	0.011	0.008	7.944	0.053	0.053	0.000	0.000	0.000	0.000
192	A	243	PRO	0	0.058	0.016	9.697	-0.175	-0.175	0.000	0.000	0.000	0.000
193	A	244	PHE	0	0.034	0.025	11.455	-0.095	-0.095	0.000	0.000	0.000	0.000
194	A	245	VAL	0	0.035	0.001	4.940	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	246	ASP	-1	-0.882	-0.944	7.294	-1.936	-1.936	0.000	0.000	0.000	0.000
196	A	247	ASP	-1	-0.831	-0.905	8.963	-1.025	-1.025	0.000	0.000	0.000	0.000
197	A	248	LEU	0	-0.071	-0.026	7.373	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	249	ASN	0	-0.048	-0.033	3.094	-2.812	-1.791	0.105	-0.510	-0.615	-0.005
199	A	250	ASN	0	-0.072	-0.042	5.734	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	251	GLY	0	0.008	0.023	8.749	0.246	0.246	0.000	0.000	0.000	0.000
201	A	252	ARG	1	0.798	0.877	10.666	1.206	1.206	0.000	0.000	0.000	0.000
202	A	253	ALA	0	-0.021	-0.006	11.939	0.143	0.143	0.000	0.000	0.000	0.000
203	A	254	ALA	0	0.001	0.008	11.750	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	255	TYR	0	-0.055	-0.059	11.097	0.056	0.056	0.000	0.000	0.000	0.000
205	A	256	ALA	0	0.015	0.015	13.056	0.035	0.035	0.000	0.000	0.000	0.000
206	A	257	ARG	1	0.853	0.911	16.524	0.105	0.105	0.000	0.000	0.000	0.000
207	A	258	ASN	0	-0.035	-0.041	18.298	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	259	VAL	0	-0.052	-0.008	21.044	-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:31:MET)