FMO DATABASE

FMODB ID: Q1MKY

Calculation Name: 2AXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AXO

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHH7

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2545419.193085
FMO2-HF: Nuclear repulsion	2460625.454997
FMO2-HF: Total energy	-84793.738088
FMO2-MP2: Total energy	-85039.775548

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:38:ALA)

Summations of interaction energy for fragment #1(A:38:ALA)

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.
-0.092000000000001	2.184	-0.011	-1.295	-0.97	0.004

Interaction energy analysis for fragmet #1(A:38:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.016

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	40	GLU	-1	-0.953	-0.961	3.821	-1.561	0.715	-0.011	-1.295	-0.970	0.004
4	A	41	ALA	0	-0.023	-0.006	5.710	0.137	0.137	0.000	0.000	0.000	0.000
5	A	42	VAL	0	0.016	0.008	6.548	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	43	LYS	1	0.905	0.942	9.244	0.537	0.537	0.000	0.000	0.000	0.000
7	A	44	GLY	0	-0.018	-0.010	12.537	0.028	0.028	0.000	0.000	0.000	0.000
8	A	45	VAL	0	-0.001	0.007	14.769	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	46	VAL	0	0.000	-0.002	17.313	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	47	GLU	-1	-0.749	-0.835	20.104	0.008	0.008	0.000	0.000	0.000	0.000
11	A	48	LEU	0	0.000	-0.001	23.009	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	49	PHE	0	0.000	0.019	25.747	0.006	0.006	0.000	0.000	0.000	0.000
13	A	50	THR	0	0.012	-0.037	28.808	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	51	SER	0	0.071	0.029	31.218	0.005	0.005	0.000	0.000	0.000	0.000
15	A	52	GLN	0	0.020	0.021	33.897	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	53	GLY	0	-0.023	-0.010	35.467	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	54	CYS	0	-0.040	0.013	32.108	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	55	ALA	0	0.041	0.000	36.204	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	56	SER	0	-0.037	-0.022	36.183	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	58	PRO	0	0.056	0.047	31.043	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	59	PRO	0	-0.014	-0.017	30.142	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	60	ALA	0	0.012	-0.004	27.817	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	61	ASP	-1	-0.789	-0.887	26.287	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	62	GLU	-1	-0.961	-0.978	25.643	-0.111	-0.111	0.000	0.000	0.000	0.000
25	A	63	ALA	0	-0.015	-0.019	24.322	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	64	LEU	0	0.053	0.021	20.536	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	65	ARG	1	0.949	0.986	20.565	0.078	0.078	0.000	0.000	0.000	0.000
28	A	66	LYS	1	0.854	0.927	20.404	0.128	0.128	0.000	0.000	0.000	0.000
29	A	67	MET	0	-0.006	0.016	17.634	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	68	ILE	0	-0.014	-0.003	16.011	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	69	GLN	0	-0.078	-0.039	15.807	0.010	0.010	0.000	0.000	0.000	0.000
32	A	70	LYS	1	0.895	0.947	13.572	0.331	0.331	0.000	0.000	0.000	0.000
33	A	71	GLY	0	0.024	0.020	12.044	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	72	ASP	-1	-0.819	-0.888	10.414	-0.381	-0.381	0.000	0.000	0.000	0.000
35	A	73	VAL	0	-0.028	-0.012	11.494	0.014	0.014	0.000	0.000	0.000	0.000
36	A	74	VAL	0	0.013	0.016	12.928	0.009	0.009	0.000	0.000	0.000	0.000
37	A	75	GLY	0	-0.003	-0.007	14.990	0.000	0.000	0.000	0.000	0.000	0.000
38	A	76	LEU	0	-0.017	-0.008	18.349	0.013	0.013	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.007	0.009	21.491	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	78	TYR	0	-0.009	-0.024	23.377	0.012	0.012	0.000	0.000	0.000	0.000
41	A	79	HIS	0	-0.021	-0.006	27.967	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	80	VAL	0	0.005	-0.005	31.297	0.005	0.005	0.000	0.000	0.000	0.000
43	A	81	ASP	-1	-0.803	-0.902	34.111	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	82	TYR	0	-0.059	-0.039	34.928	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	83	TRP	0	-0.035	-0.028	36.645	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	84	ASN	0	-0.056	-0.024	38.232	0.001	0.001	0.000	0.000	0.000	0.000
47	A	85	TYR	0	0.038	0.004	41.732	0.001	0.001	0.000	0.000	0.000	0.000
48	A	86	LEU	0	-0.016	-0.018	45.184	0.001	0.001	0.000	0.000	0.000	0.000
49	A	87	GLY	0	-0.008	0.021	45.540	0.001	0.001	0.000	0.000	0.000	0.000
50	A	88	TRP	0	-0.052	-0.014	38.998	0.000	0.000	0.000	0.000	0.000	0.000
51	A	89	THR	0	-0.027	-0.034	40.026	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	90	ASP	-1	-0.734	-0.881	34.629	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	91	SER	0	-0.046	-0.027	36.066	0.002	0.002	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.072	-0.044	30.112	0.003	0.003	0.000	0.000	0.000	0.000
55	A	93	ALA	0	-0.009	0.015	31.953	0.001	0.001	0.000	0.000	0.000	0.000
56	A	94	SER	0	0.012	0.003	32.390	0.002	0.002	0.000	0.000	0.000	0.000
57	A	95	LYS	1	0.960	0.997	34.804	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	96	GLU	-1	-0.847	-0.938	32.284	0.020	0.020	0.000	0.000	0.000	0.000
59	A	97	ASN	0	-0.029	-0.014	29.733	0.003	0.003	0.000	0.000	0.000	0.000
60	A	98	THR	0	-0.047	-0.050	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.914	-0.971	34.206	0.016	0.016	0.000	0.000	0.000	0.000
62	A	100	ARG	1	0.844	0.925	23.754	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	101	GLN	0	0.010	0.004	30.701	0.001	0.001	0.000	0.000	0.000	0.000
64	A	102	TYR	0	-0.037	-0.021	31.678	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	103	GLY	0	0.027	0.013	32.091	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	104	TYR	0	0.003	-0.026	24.020	0.002	0.002	0.000	0.000	0.000	0.000
67	A	105	MET	0	-0.081	-0.016	30.756	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.844	0.918	34.050	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	107	ALA	0	0.005	0.014	30.558	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	108	LEU	0	-0.073	-0.044	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	109	GLY	0	-0.002	0.013	32.330	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	110	ARG	1	0.871	0.947	33.045	0.027	0.027	0.000	0.000	0.000	0.000
73	A	111	ASN	0	0.015	-0.004	36.968	0.001	0.001	0.000	0.000	0.000	0.000
74	A	112	GLY	0	0.023	-0.003	38.156	0.001	0.001	0.000	0.000	0.000	0.000
75	A	113	VAL	0	-0.030	-0.010	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	114	TYR	0	-0.093	-0.058	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	115	THR	0	0.039	0.055	32.997	0.001	0.001	0.000	0.000	0.000	0.000
78	A	116	PRO	0	-0.003	-0.015	30.001	0.000	0.000	0.000	0.000	0.000	0.000
79	A	117	GLN	0	-0.011	-0.007	29.294	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	ALA	0	0.010	0.009	24.364	0.003	0.003	0.000	0.000	0.000	0.000
81	A	119	ILE	0	-0.013	-0.001	24.386	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	120	LEU	0	0.003	-0.008	21.208	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	121	ASN	0	0.068	0.030	17.316	0.003	0.003	0.000	0.000	0.000	0.000
84	A	122	GLY	0	0.042	0.019	20.197	0.011	0.011	0.000	0.000	0.000	0.000
85	A	123	ARG	1	0.869	0.936	20.697	0.025	0.025	0.000	0.000	0.000	0.000
86	A	124	ASP	-1	-0.802	-0.895	24.928	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	125	HIS	0	-0.008	0.009	25.942	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	126	VAL	0	0.025	0.018	25.302	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	127	LYS	1	0.964	0.973	28.463	0.061	0.061	0.000	0.000	0.000	0.000
90	A	128	GLY	0	0.048	0.019	27.113	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	129	ALA	0	0.007	-0.006	26.529	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	130	ASP	-1	-0.925	-0.937	27.458	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	131	VAL	0	0.017	-0.031	22.037	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	132	ARG	1	0.931	0.957	22.719	0.142	0.142	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.101	0.063	23.586	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	134	ILE	0	-0.045	-0.012	21.436	0.000	0.000	0.000	0.000	0.000	0.000
97	A	135	TYR	0	-0.059	-0.058	15.490	0.011	0.011	0.000	0.000	0.000	0.000
98	A	136	ASP	-1	-0.882	-0.935	19.364	-0.194	-0.194	0.000	0.000	0.000	0.000
99	A	137	ARG	1	0.832	0.921	21.895	0.086	0.086	0.000	0.000	0.000	0.000
100	A	138	LEU	0	-0.033	-0.022	16.498	0.008	0.008	0.000	0.000	0.000	0.000
101	A	139	ASP	-1	-0.905	-0.947	17.318	-0.265	-0.265	0.000	0.000	0.000	0.000
102	A	140	ALA	0	-0.019	-0.017	18.364	0.003	0.003	0.000	0.000	0.000	0.000
103	A	141	PHE	0	-0.027	-0.018	19.052	0.013	0.013	0.000	0.000	0.000	0.000
104	A	142	LYS	1	0.982	1.000	11.973	0.339	0.339	0.000	0.000	0.000	0.000
105	A	143	ARG	1	0.857	0.932	16.770	0.208	0.208	0.000	0.000	0.000	0.000
106	A	144	GLU	-1	-0.910	-0.943	18.909	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	145	GLY	0	-0.027	-0.001	17.304	0.018	0.018	0.000	0.000	0.000	0.000
108	A	146	GLN	0	-0.076	-0.047	18.380	0.022	0.022	0.000	0.000	0.000	0.000
109	A	147	GLY	0	0.020	0.000	15.442	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	148	LEU	0	-0.056	-0.020	12.257	0.023	0.023	0.000	0.000	0.000	0.000
111	A	149	ASN	0	-0.020	-0.023	12.198	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	150	VAL	0	-0.035	0.002	13.361	0.030	0.030	0.000	0.000	0.000	0.000
113	A	151	PRO	0	-0.016	0.002	9.700	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	152	VAL	0	0.045	0.006	10.820	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	153	SER	0	-0.012	0.000	9.487	0.092	0.092	0.000	0.000	0.000	0.000
116	A	154	SER	0	0.014	0.006	11.253	-0.069	-0.069	0.000	0.000	0.000	0.000
117	A	155	LYS	1	0.984	0.996	12.754	-0.500	-0.500	0.000	0.000	0.000	0.000
118	A	156	PHE	0	0.024	0.009	14.893	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	157	ALA	0	-0.055	-0.032	17.807	0.034	0.034	0.000	0.000	0.000	0.000
120	A	158	GLY	0	0.009	0.003	19.793	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	159	ASP	-1	-0.929	-0.961	22.442	0.152	0.152	0.000	0.000	0.000	0.000
122	A	160	GLU	-1	-0.945	-0.983	22.761	0.178	0.178	0.000	0.000	0.000	0.000
123	A	161	VAL	0	-0.066	-0.028	18.635	0.016	0.016	0.000	0.000	0.000	0.000
124	A	162	GLU	-1	-0.919	-0.957	16.475	0.382	0.382	0.000	0.000	0.000	0.000
125	A	163	ILE	0	-0.015	-0.017	15.851	0.026	0.026	0.000	0.000	0.000	0.000
126	A	164	ASP	-1	-0.833	-0.919	13.178	0.479	0.479	0.000	0.000	0.000	0.000
127	A	165	ILE	0	-0.036	-0.019	13.643	0.016	0.016	0.000	0.000	0.000	0.000
128	A	166	GLY	0	0.022	0.007	13.930	0.016	0.016	0.000	0.000	0.000	0.000
129	A	167	ALA	0	-0.017	-0.017	14.728	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	168	GLY	0	-0.013	-0.035	16.436	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	169	ASN	0	-0.025	-0.007	18.997	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	170	GLY	0	-0.003	0.002	22.471	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	171	LYS	1	0.942	0.962	24.650	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	172	ALA	0	-0.022	-0.010	22.147	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	173	ASP	-1	-0.870	-0.914	24.239	0.086	0.086	0.000	0.000	0.000	0.000
136	A	174	VAL	0	-0.016	-0.017	19.906	0.002	0.002	0.000	0.000	0.000	0.000
137	A	175	VAL	0	-0.018	-0.007	21.621	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	176	VAL	0	0.006	0.004	20.569	0.008	0.008	0.000	0.000	0.000	0.000
139	A	177	ALA	0	0.007	0.011	21.201	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	178	TYR	0	-0.030	-0.036	21.584	0.008	0.008	0.000	0.000	0.000	0.000
141	A	179	PHE	0	0.022	0.010	17.988	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	180	THR	0	0.009	0.018	23.611	0.007	0.007	0.000	0.000	0.000	0.000
143	A	181	ARG	1	0.947	0.965	17.252	0.049	0.049	0.000	0.000	0.000	0.000
144	A	182	GLU	-1	-0.909	-0.981	22.743	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	183	GLN	0	0.036	0.026	25.532	0.010	0.010	0.000	0.000	0.000	0.000
146	A	184	THR	0	-0.020	-0.011	29.179	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	185	VAL	0	0.005	0.005	32.161	0.005	0.005	0.000	0.000	0.000	0.000
148	A	186	ASP	-1	-0.886	-0.945	35.293	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	187	VAL	0	-0.051	-0.024	37.320	0.000	0.000	0.000	0.000	0.000	0.000
150	A	195	LYS	1	0.991	0.992	38.993	0.035	0.035	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.918	0.944	35.268	0.020	0.020	0.000	0.000	0.000	0.000
152	A	197	MET	0	-0.029	0.005	33.101	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	198	SER	0	-0.029	-0.009	28.019	0.002	0.002	0.000	0.000	0.000	0.000
154	A	199	TYR	0	0.013	0.017	27.696	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	200	TRP	0	0.014	-0.011	21.381	0.000	0.000	0.000	0.000	0.000	0.000
156	A	201	HIS	0	-0.009	-0.016	16.912	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	202	SER	0	0.009	0.012	22.599	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	VAL	0	-0.023	-0.025	23.641	0.008	0.008	0.000	0.000	0.000	0.000
159	A	204	TYR	0	-0.033	-0.017	26.057	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	205	ASP	-1	-0.872	-0.951	27.377	0.057	0.057	0.000	0.000	0.000	0.000
161	A	206	VAL	0	0.006	0.015	25.303	0.003	0.003	0.000	0.000	0.000	0.000
162	A	207	GLN	0	0.019	0.018	25.814	0.009	0.009	0.000	0.000	0.000	0.000
163	A	208	THR	0	0.025	0.011	25.309	0.005	0.005	0.000	0.000	0.000	0.000
164	A	209	VAL	0	-0.038	-0.019	23.557	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	210	GLY	0	0.035	0.020	25.016	0.008	0.008	0.000	0.000	0.000	0.000
166	A	211	MET	0	-0.018	-0.005	25.328	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	212	TRP	0	0.031	0.023	18.514	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	213	ASP	-1	-0.888	-0.950	23.145	0.128	0.128	0.000	0.000	0.000	0.000
169	A	214	GLY	0	0.015	0.014	21.340	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	215	SER	0	-0.022	-0.025	20.603	0.018	0.018	0.000	0.000	0.000	0.000
171	A	216	PRO	0	-0.077	-0.037	16.910	0.002	0.002	0.000	0.000	0.000	0.000
172	A	217	MET	0	-0.035	0.000	17.924	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	218	THR	0	0.026	0.014	17.165	0.014	0.014	0.000	0.000	0.000	0.000
174	A	219	VAL	0	-0.056	-0.024	19.165	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	220	LYS	1	0.936	0.967	20.376	-0.250	-0.250	0.000	0.000	0.000	0.000
176	A	221	LEU	0	-0.009	-0.003	21.697	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	222	PRO	0	0.083	0.034	24.239	0.008	0.008	0.000	0.000	0.000	0.000
178	A	223	ALA	0	0.126	0.055	26.099	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	224	SER	0	-0.053	-0.029	27.693	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	225	VAL	0	0.032	0.006	23.287	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	226	VAL	0	0.020	0.035	22.827	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.016	-0.015	24.359	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	228	LYS	1	0.856	0.940	25.848	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	229	VAL	0	0.023	0.014	19.409	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	230	LYS	1	0.868	0.923	20.907	-0.141	-0.141	0.000	0.000	0.000	0.000
186	A	231	LYS	1	0.854	0.955	23.796	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	232	GLY	0	-0.039	-0.042	22.962	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	233	GLY	0	0.008	0.023	19.364	0.005	0.005	0.000	0.000	0.000	0.000
189	A	234	CYS	0	-0.044	-0.007	18.441	0.000	0.000	0.000	0.000	0.000	0.000
190	A	235	ALA	0	0.022	0.016	16.744	0.005	0.005	0.000	0.000	0.000	0.000
191	A	236	VAL	0	0.006	0.003	15.775	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	237	LEU	0	-0.027	-0.032	16.376	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	238	LEU	0	0.027	0.022	17.496	0.003	0.003	0.000	0.000	0.000	0.000
194	A	239	GLN	0	-0.063	-0.042	19.264	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	240	THR	0	-0.009	-0.002	22.306	0.003	0.003	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.057	0.020	24.950	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	242	ASN	0	0.027	0.018	28.537	0.005	0.005	0.000	0.000	0.000	0.000
198	A	243	ALA	0	0.013	-0.015	31.409	0.003	0.003	0.000	0.000	0.000	0.000
199	A	244	SER	0	-0.052	-0.026	34.833	0.001	0.001	0.000	0.000	0.000	0.000
200	A	245	GLY	0	0.011	0.021	32.492	0.001	0.001	0.000	0.000	0.000	0.000
201	A	246	ASP	-1	-0.861	-0.916	31.806	0.016	0.016	0.000	0.000	0.000	0.000
202	A	247	PRO	0	-0.052	-0.022	26.949	0.002	0.002	0.000	0.000	0.000	0.000
203	A	248	ALA	0	0.035	0.012	26.510	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	249	ALA	0	-0.012	-0.006	22.234	0.000	0.000	0.000	0.000	0.000	0.000
205	A	250	ILE	0	0.005	0.017	17.637	0.013	0.013	0.000	0.000	0.000	0.000
206	A	251	VAL	0	-0.011	-0.014	17.903	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	252	GLY	0	0.045	0.021	14.238	0.010	0.010	0.000	0.000	0.000	0.000
208	A	253	ALA	0	-0.025	-0.020	13.102	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	254	SER	0	-0.005	0.013	11.732	0.024	0.024	0.000	0.000	0.000	0.000
210	A	255	ILE	0	0.000	0.006	12.049	-0.034	-0.034	0.000	0.000	0.000	0.000
211	A	256	LEU	0	-0.027	0.019	12.694	0.031	0.031	0.000	0.000	0.000	0.000
212	A	257	LEU	0	0.001	-0.019	14.986	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	258	GLY	0	0.064	0.025	16.939	0.022	0.022	0.000	0.000	0.000	0.000
214	A	259	ASN	0	-0.053	0.004	18.782	0.027	0.027	0.000	0.000	0.000	0.000
215	A	260	GLU	-1	-0.879	-0.936	14.785	0.245	0.245	0.000	0.000	0.000	0.000
216	A	261	THR	0	-0.075	-0.070	16.491	0.021	0.021	0.000	0.000	0.000	0.000
217	A	262	GLN	0	0.002	0.005	12.712	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	263	LEU	0	-0.041	-0.014	13.430	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	264	GLU	-1	-0.928	-0.965	12.345	0.144	0.144	0.000	0.000	0.000	0.000
220	A	265	HIS	0	-0.033	-0.017	13.557	0.009	0.009	0.000	0.000	0.000	0.000
221	A	266	HIS	0	-0.006	0.001	15.321	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ALA)