FMO DATABASE

FMODB ID: ZYMQN

Calculation Name: 3AJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJA

Chain ID: A

ChEMBL ID:

UniProt ID: A0R619

Base Structure: X-ray

Registration Date: 2023-06-21

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3368256.007282
FMO2-HF: Nuclear repulsion	3267661.341187
FMO2-HF: Total energy	-100594.666095
FMO2-MP2: Total energy	-100882.627232

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:71:ALA)

Summations of interaction energy for fragment #1(A:71: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.
-11.265	-30.59	41.335	-11.945	-10.065	-0.007

Interaction energy analysis for fragmet #1(A:71:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.031

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	73	CYS	0	-0.035	-0.015	3.510	-0.431	2.265	-0.029	-1.453	-1.214	0.000
4	A	74	PRO	0	-0.037	-0.008	3.829	-0.820	-0.598	0.000	-0.115	-0.107	-0.001
5	A	75	ASP	-1	-0.791	-0.888	4.687	2.001	2.104	-0.001	-0.003	-0.099	0.000
6	A	76	VAL	0	0.002	0.006	6.166	-0.274	-0.274	0.000	0.000	0.000	0.000
7	A	77	MET	0	-0.021	0.014	9.862	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	78	MET	0	-0.039	-0.035	12.521	0.051	0.051	0.000	0.000	0.000	0.000
9	A	79	VAL	0	-0.004	-0.005	16.008	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	80	SER	0	0.005	-0.001	18.866	0.034	0.034	0.000	0.000	0.000	0.000
11	A	81	ILE	0	0.009	0.000	22.192	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	82	PRO	0	0.034	0.013	25.296	0.016	0.016	0.000	0.000	0.000	0.000
13	A	83	GLY	0	0.034	0.045	28.431	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	84	THR	0	-0.001	-0.020	31.910	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	85	TRP	0	-0.094	-0.054	34.925	0.006	0.006	0.000	0.000	0.000	0.000
16	A	86	GLU	-1	-0.888	-0.955	31.514	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	87	SER	0	-0.008	-0.004	27.785	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	88	SER	0	0.039	0.012	29.975	0.005	0.005	0.000	0.000	0.000	0.000
19	A	89	PRO	0	-0.004	0.002	29.084	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	90	THR	0	-0.108	-0.059	28.548	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	91	ASP	-1	-0.788	-0.896	27.236	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	92	ASP	-1	-0.862	-0.943	22.402	-0.192	-0.192	0.000	0.000	0.000	0.000
23	A	93	PRO	0	-0.033	-0.019	20.125	0.011	0.011	0.000	0.000	0.000	0.000
24	A	94	PHE	0	-0.046	-0.017	16.020	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	95	ASN	0	-0.042	-0.008	20.165	0.032	0.032	0.000	0.000	0.000	0.000
26	A	96	PRO	0	0.057	0.063	22.866	0.004	0.004	0.000	0.000	0.000	0.000
27	A	97	THR	0	-0.055	-0.042	26.086	0.018	0.018	0.000	0.000	0.000	0.000
28	A	98	GLN	0	-0.047	-0.022	29.316	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	99	PHE	0	0.003	0.016	31.205	0.006	0.006	0.000	0.000	0.000	0.000
30	A	100	PRO	0	-0.003	0.004	31.337	0.003	0.003	0.000	0.000	0.000	0.000
31	A	101	LEU	0	-0.025	-0.031	31.981	0.005	0.005	0.000	0.000	0.000	0.000
32	A	102	SER	0	-0.024	0.018	29.763	0.004	0.004	0.000	0.000	0.000	0.000
33	A	103	LEU	0	0.062	0.025	30.447	0.005	0.005	0.000	0.000	0.000	0.000
34	A	104	MET	0	0.027	0.003	25.656	0.010	0.010	0.000	0.000	0.000	0.000
35	A	105	SER	0	0.002	0.022	25.446	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	106	ASN	0	-0.064	-0.036	26.088	0.009	0.009	0.000	0.000	0.000	0.000
37	A	107	ILE	0	-0.022	0.007	22.900	0.013	0.013	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.013	-0.026	21.251	0.009	0.009	0.000	0.000	0.000	0.000
39	A	109	LYS	1	0.879	0.935	20.953	0.045	0.045	0.000	0.000	0.000	0.000
40	A	110	PRO	0	0.032	0.015	22.067	0.005	0.005	0.000	0.000	0.000	0.000
41	A	111	LEU	0	-0.027	-0.015	17.741	0.022	0.022	0.000	0.000	0.000	0.000
42	A	112	ALA	0	0.015	0.002	17.358	0.022	0.022	0.000	0.000	0.000	0.000
43	A	113	GLU	-1	-0.962	-0.974	17.580	0.035	0.035	0.000	0.000	0.000	0.000
44	A	114	GLN	0	-0.093	-0.039	19.326	0.042	0.042	0.000	0.000	0.000	0.000
45	A	115	PHE	0	-0.034	-0.017	13.548	0.061	0.061	0.000	0.000	0.000	0.000
46	A	116	GLY	0	-0.005	0.010	12.744	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	117	PRO	0	0.019	-0.011	11.357	0.018	0.018	0.000	0.000	0.000	0.000
48	A	118	ASP	-1	-0.920	-0.951	6.969	0.010	0.010	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.738	0.866	6.675	-1.388	-1.388	0.000	0.000	0.000	0.000
50	A	120	LEU	0	0.011	-0.006	8.843	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	121	GLN	0	0.023	0.020	11.303	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	122	VAL	0	-0.029	-0.007	12.845	0.012	0.012	0.000	0.000	0.000	0.000
53	A	123	TYR	0	0.025	0.009	16.464	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	124	THR	0	-0.039	-0.039	18.381	0.029	0.029	0.000	0.000	0.000	0.000
55	A	125	THR	0	0.014	-0.007	22.120	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	126	PRO	0	0.004	0.033	23.113	0.020	0.020	0.000	0.000	0.000	0.000
57	A	127	TYR	0	-0.098	-0.089	26.419	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	128	THR	0	-0.050	-0.071	29.267	0.009	0.009	0.000	0.000	0.000	0.000
59	A	129	ALA	0	-0.018	0.020	31.499	0.008	0.008	0.000	0.000	0.000	0.000
60	A	130	GLN	0	0.021	0.012	33.400	0.006	0.006	0.000	0.000	0.000	0.000
61	A	131	PHE	0	0.020	-0.013	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	132	HIS	0	-0.012	0.014	39.838	0.003	0.003	0.000	0.000	0.000	0.000
63	A	133	ASN	0	0.022	0.014	43.014	0.001	0.001	0.000	0.000	0.000	0.000
64	A	134	PRO	0	-0.017	-0.034	46.287	0.000	0.000	0.000	0.000	0.000	0.000
65	A	135	PHE	0	-0.025	-0.017	49.268	0.001	0.001	0.000	0.000	0.000	0.000
66	A	136	ALA	0	0.012	0.038	48.689	0.002	0.002	0.000	0.000	0.000	0.000
67	A	137	ALA	0	-0.027	-0.025	49.963	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	138	ASP	-1	-0.853	-0.923	44.674	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	139	LYS	1	0.883	0.926	44.652	0.048	0.048	0.000	0.000	0.000	0.000
70	A	140	GLN	0	0.008	0.017	40.937	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	141	MET	0	-0.007	0.084	34.179	0.000	0.000	0.000	0.000	0.000	0.000
72	A	142	SER	0	-0.006	-0.021	39.845	0.005	0.005	0.000	0.000	0.000	0.000
73	A	143	TYR	0	-0.016	-0.016	36.107	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	144	ASN	0	0.053	0.022	36.641	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	145	ASP	-1	-0.850	-0.937	35.803	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	146	SER	0	-0.045	-0.076	34.076	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	147	ARG	1	0.912	0.950	32.159	0.056	0.056	0.000	0.000	0.000	0.000
78	A	148	ALA	0	-0.011	-0.014	30.973	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	149	GLU	-1	-0.875	-0.918	29.842	-0.133	-0.133	0.000	0.000	0.000	0.000
80	A	150	GLY	0	0.071	0.027	28.059	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	151	MET	0	0.025	0.030	26.142	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	152	ARG	1	0.913	0.951	25.221	0.121	0.121	0.000	0.000	0.000	0.000
83	A	153	THR	0	-0.024	-0.016	23.920	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	154	THR	0	0.046	0.014	21.270	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	155	VAL	0	0.030	0.006	20.471	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	156	LYS	1	0.879	0.955	19.908	0.327	0.327	0.000	0.000	0.000	0.000
87	A	157	ALA	0	0.015	0.015	18.366	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	158	MET	0	-0.033	-0.036	16.099	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	159	THR	0	-0.032	-0.012	15.234	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	160	ASP	-1	-0.865	-0.935	15.373	-0.531	-0.531	0.000	0.000	0.000	0.000
91	A	161	MET	0	-0.080	-0.057	10.267	-0.205	-0.205	0.000	0.000	0.000	0.000
92	A	162	ASN	0	0.023	0.026	10.635	-0.232	-0.232	0.000	0.000	0.000	0.000
93	A	163	ASP	-1	-0.938	-0.964	11.109	-0.748	-0.748	0.000	0.000	0.000	0.000
94	A	164	ARG	1	0.817	0.911	9.574	0.987	0.987	0.000	0.000	0.000	0.000
95	A	166	PRO	0	0.025	0.029	7.438	0.199	0.199	0.000	0.000	0.000	0.000
96	A	167	LEU	0	-0.065	-0.034	2.261	-0.469	-0.004	0.897	-0.385	-0.978	-0.001
97	A	168	THR	0	-0.026	-0.019	6.077	0.379	0.379	0.000	0.000	0.000	0.000
98	A	169	SER	0	0.000	0.020	7.705	0.165	0.165	0.000	0.000	0.000	0.000
99	A	170	TYR	0	0.017	-0.007	10.753	-0.054	-0.054	0.000	0.000	0.000	0.000
100	A	171	VAL	0	-0.008	0.001	14.088	0.066	0.066	0.000	0.000	0.000	0.000
101	A	172	ILE	0	0.003	0.010	17.056	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	173	ALA	0	0.043	0.011	20.302	0.025	0.025	0.000	0.000	0.000	0.000
103	A	174	GLY	0	0.042	0.024	23.490	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	175	PHE	0	-0.005	-0.008	26.681	0.013	0.013	0.000	0.000	0.000	0.000
105	A	176	SER	0	0.086	0.048	30.227	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	177	GLN	0	0.007	0.023	32.233	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	178	GLY	0	0.070	0.024	28.747	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	179	ALA	0	-0.035	-0.014	27.907	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	180	VAL	0	0.003	0.005	29.372	0.001	0.001	0.000	0.000	0.000	0.000
110	A	181	ILE	0	-0.025	-0.001	26.436	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	182	ALA	0	0.013	-0.004	24.840	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	183	GLY	0	0.012	0.001	25.180	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	184	ASP	-1	-0.886	-0.963	27.451	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	185	ILE	0	0.013	0.007	21.751	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	186	ALA	0	0.003	0.013	23.103	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	187	SER	0	-0.065	-0.041	24.164	0.003	0.003	0.000	0.000	0.000	0.000
117	A	188	ASP	-1	-0.847	-0.926	24.563	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	189	ILE	0	0.012	0.020	18.735	0.002	0.002	0.000	0.000	0.000	0.000
119	A	190	GLY	0	0.003	0.011	22.028	0.006	0.006	0.000	0.000	0.000	0.000
120	A	191	ASN	0	-0.123	-0.080	24.054	0.017	0.017	0.000	0.000	0.000	0.000
121	A	192	GLY	0	0.007	0.014	22.615	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	193	ARG	1	0.757	0.886	23.700	0.073	0.073	0.000	0.000	0.000	0.000
123	A	194	GLY	0	0.016	0.039	20.519	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	195	PRO	0	-0.054	-0.051	18.863	0.027	0.027	0.000	0.000	0.000	0.000
125	A	196	VAL	0	-0.003	-0.004	14.695	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	197	ASP	-1	-0.871	-0.930	15.334	-0.192	-0.192	0.000	0.000	0.000	0.000
127	A	198	GLU	-1	-0.849	-0.942	16.344	0.048	0.048	0.000	0.000	0.000	0.000
128	A	199	ASP	-1	-0.904	-0.946	14.547	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	200	LEU	0	-0.005	0.010	11.010	0.071	0.071	0.000	0.000	0.000	0.000
130	A	201	VAL	0	-0.051	-0.023	13.557	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	202	LEU	0	0.029	-0.007	12.764	0.028	0.028	0.000	0.000	0.000	0.000
132	A	203	GLY	0	0.006	-0.012	16.715	0.019	0.019	0.000	0.000	0.000	0.000
133	A	204	VAL	0	-0.045	-0.020	20.062	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	205	THR	0	0.002	0.017	22.696	0.015	0.015	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.050	-0.007	25.589	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	207	ILE	0	0.006	-0.005	28.189	0.008	0.008	0.000	0.000	0.000	0.000
137	A	208	ALA	0	-0.003	-0.025	31.137	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	209	ASP	-1	-0.686	-0.835	31.684	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	210	GLY	0	0.005	0.005	33.760	0.004	0.004	0.000	0.000	0.000	0.000
140	A	211	ARG	1	0.874	0.925	33.689	0.051	0.051	0.000	0.000	0.000	0.000
141	A	212	ARG	1	0.806	0.908	34.619	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	213	GLN	0	0.026	-0.007	35.296	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	214	MET	0	0.015	0.009	35.940	0.003	0.003	0.000	0.000	0.000	0.000
144	A	215	GLY	0	-0.042	-0.015	36.590	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	216	VAL	0	-0.034	0.002	31.586	0.002	0.002	0.000	0.000	0.000	0.000
146	A	217	GLY	0	0.014	0.008	29.505	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	218	GLN	0	0.006	0.004	28.022	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	219	ASP	-1	-0.899	-0.961	30.740	0.025	0.025	0.000	0.000	0.000	0.000
149	A	220	VAL	0	-0.014	0.003	29.295	0.006	0.006	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.045	0.019	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	222	PRO	0	-0.065	-0.024	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	223	ASN	0	0.000	-0.005	34.304	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	224	PRO	0	0.002	0.015	38.595	0.001	0.001	0.000	0.000	0.000	0.000
154	A	225	ALA	0	0.039	0.018	40.423	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	226	GLY	0	-0.027	-0.021	41.373	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	227	GLN	0	-0.006	-0.015	39.613	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	228	GLY	0	0.054	0.037	38.530	0.000	0.000	0.000	0.000	0.000	0.000
158	A	229	ALA	0	0.038	0.009	39.481	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.789	-0.889	36.964	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	231	ILE	0	-0.091	-0.025	37.408	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	232	THR	0	0.008	-0.004	41.212	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	233	LEU	0	-0.063	-0.035	43.936	0.000	0.000	0.000	0.000	0.000	0.000
163	A	234	HIS	0	-0.057	-0.013	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	235	GLU	-1	-0.945	-0.971	44.087	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	236	VAL	0	-0.029	-0.009	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	237	PRO	0	0.059	0.036	47.304	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	238	ALA	0	-0.027	-0.040	48.274	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	239	LEU	0	0.047	0.027	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	240	SER	0	0.063	0.026	44.070	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	241	ALA	0	-0.036	-0.009	45.029	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	242	LEU	0	-0.053	-0.029	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	GLY	0	-0.006	0.007	43.518	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	244	LEU	0	-0.046	-0.036	41.059	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	245	THR	0	-0.059	-0.023	40.404	0.004	0.004	0.000	0.000	0.000	0.000
175	A	246	MET	0	0.014	0.020	39.791	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	247	THR	0	-0.061	-0.054	36.436	0.001	0.001	0.000	0.000	0.000	0.000
177	A	248	GLY	0	0.038	0.040	38.348	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	249	PRO	0	0.010	-0.010	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	250	ARG	1	0.812	0.900	30.181	0.036	0.036	0.000	0.000	0.000	0.000
180	A	251	PRO	0	-0.017	-0.009	32.345	0.006	0.006	0.000	0.000	0.000	0.000
181	A	252	GLY	0	0.015	0.010	31.614	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	253	GLY	0	0.012	0.016	30.757	0.005	0.005	0.000	0.000	0.000	0.000
183	A	254	PHE	0	-0.003	-0.012	26.548	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	255	GLY	0	0.030	0.019	26.014	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	256	ALA	0	-0.003	-0.016	23.282	0.010	0.010	0.000	0.000	0.000	0.000
186	A	257	LEU	0	0.012	0.009	20.000	0.017	0.017	0.000	0.000	0.000	0.000
187	A	258	ASP	-1	-0.945	-0.954	23.808	0.028	0.028	0.000	0.000	0.000	0.000
188	A	259	ASN	0	0.032	0.007	23.362	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	260	ARG	1	0.766	0.871	18.843	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	261	THR	0	-0.035	-0.011	23.660	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	262	ASN	0	-0.023	-0.016	25.087	0.003	0.003	0.000	0.000	0.000	0.000
192	A	263	GLN	0	0.024	0.000	27.980	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	264	ILE	0	0.013	0.021	29.582	0.006	0.006	0.000	0.000	0.000	0.000
194	A	265	CYS	0	-0.090	-0.042	32.877	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.086	0.038	36.307	0.005	0.005	0.000	0.000	0.000	0.000
196	A	267	SER	0	-0.013	-0.017	39.038	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	268	GLY	0	0.002	-0.002	42.538	0.000	0.000	0.000	0.000	0.000	0.000
198	A	269	ASP	-1	-0.832	-0.921	38.370	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	270	LEU	0	-0.002	-0.018	41.696	0.000	0.000	0.000	0.000	0.000	0.000
200	A	271	ILE	0	0.037	0.034	37.644	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	273	SER	0	-0.009	-0.002	38.719	0.004	0.004	0.000	0.000	0.000	0.000
202	A	274	ALA	0	-0.005	0.006	41.901	0.000	0.000	0.000	0.000	0.000	0.000
203	A	275	PRO	0	-0.034	-0.016	44.505	0.000	0.000	0.000	0.000	0.000	0.000
204	A	276	GLU	-1	-0.882	-0.943	47.919	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	277	GLN	0	-0.038	-0.038	50.221	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	278	ALA	0	-0.063	-0.009	48.553	0.000	0.000	0.000	0.000	0.000	0.000
207	A	279	PHE	0	0.019	0.013	44.842	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	280	SER	0	0.006	-0.009	50.836	0.000	0.000	0.000	0.000	0.000	0.000
209	A	281	VAL	0	0.051	0.020	52.595	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	282	PHE	0	-0.065	-0.033	54.334	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	283	ASN	0	-0.018	-0.020	54.289	0.000	0.000	0.000	0.000	0.000	0.000
212	A	284	LEU	0	0.059	0.051	50.720	0.000	0.000	0.000	0.000	0.000	0.000
213	A	285	PRO	0	0.040	0.032	50.583	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	286	LYS	1	0.993	0.992	49.950	0.011	0.011	0.000	0.000	0.000	0.000
215	A	287	THR	0	-0.005	-0.008	47.733	0.001	0.001	0.000	0.000	0.000	0.000
216	A	288	LEU	0	0.043	0.014	46.004	0.000	0.000	0.000	0.000	0.000	0.000
217	A	289	GLU	-1	-0.946	-0.937	45.011	-0.024	-0.024	0.000	0.000	0.000	0.000
218	A	290	THR	0	-0.042	-0.035	44.657	0.000	0.000	0.000	0.000	0.000	0.000
219	A	291	LEU	0	-0.031	-0.024	42.057	0.000	0.000	0.000	0.000	0.000	0.000
220	A	292	SER	0	-0.061	-0.020	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	293	GLY	0	0.051	0.024	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	294	SER	0	-0.093	-0.065	41.149	0.003	0.003	0.000	0.000	0.000	0.000
223	A	295	ALA	0	0.032	0.019	41.613	0.003	0.003	0.000	0.000	0.000	0.000
224	A	296	ALA	0	-0.016	-0.002	43.401	0.002	0.002	0.000	0.000	0.000	0.000
225	A	297	GLY	0	-0.023	-0.009	44.965	0.003	0.003	0.000	0.000	0.000	0.000
226	A	298	PRO	0	-0.012	-0.010	43.450	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	299	VAL	0	0.006	-0.005	40.160	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	300	HIS	0	-0.010	0.003	36.877	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	301	ALA	0	0.055	0.018	37.660	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	302	LEU	0	-0.107	-0.044	37.551	0.001	0.001	0.000	0.000	0.000	0.000
231	A	303	TYR	0	0.080	0.037	33.767	0.005	0.005	0.000	0.000	0.000	0.000
232	A	304	ASN	0	-0.025	-0.039	33.069	0.011	0.011	0.000	0.000	0.000	0.000
233	A	305	THR	0	0.016	0.009	34.903	0.002	0.002	0.000	0.000	0.000	0.000
234	A	306	PRO	0	0.038	0.019	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	307	GLN	0	-0.066	-0.023	38.855	0.000	0.000	0.000	0.000	0.000	0.000
236	A	308	PHE	0	-0.003	-0.019	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	309	TRP	0	-0.012	0.007	31.921	0.001	0.001	0.000	0.000	0.000	0.000
238	A	310	VAL	0	-0.025	-0.025	35.984	0.000	0.000	0.000	0.000	0.000	0.000
239	A	311	GLU	-1	-0.878	-0.920	32.325	0.071	0.071	0.000	0.000	0.000	0.000
240	A	312	ASN	0	-0.044	-0.041	33.577	0.001	0.001	0.000	0.000	0.000	0.000
241	A	313	GLY	0	-0.024	-0.004	34.979	0.006	0.006	0.000	0.000	0.000	0.000
242	A	314	GLN	0	0.022	0.006	29.005	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	315	THR	0	-0.058	-0.010	32.570	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	316	ALA	0	0.015	0.006	31.735	0.006	0.006	0.000	0.000	0.000	0.000
245	A	317	THR	0	0.042	0.000	28.847	0.000	0.000	0.000	0.000	0.000	0.000
246	A	318	GLN	0	0.029	0.018	27.846	0.006	0.006	0.000	0.000	0.000	0.000
247	A	319	TRP	0	0.034	0.028	26.611	0.010	0.010	0.000	0.000	0.000	0.000
248	A	320	THR	0	-0.002	-0.007	25.412	0.014	0.014	0.000	0.000	0.000	0.000
249	A	321	LEU	0	0.025	0.015	22.494	0.003	0.003	0.000	0.000	0.000	0.000
250	A	322	GLU	-1	-0.892	-0.942	22.587	0.189	0.189	0.000	0.000	0.000	0.000
251	A	323	TRP	0	-0.039	-0.018	21.491	0.024	0.024	0.000	0.000	0.000	0.000
252	A	324	ALA	0	0.045	0.024	19.238	0.021	0.021	0.000	0.000	0.000	0.000
253	A	325	ARG	1	0.819	0.915	18.272	-0.213	-0.213	0.000	0.000	0.000	0.000
254	A	326	ASN	0	-0.014	-0.010	18.070	0.037	0.037	0.000	0.000	0.000	0.000
255	A	327	LEU	0	0.006	-0.001	17.190	0.055	0.055	0.000	0.000	0.000	0.000
256	A	328	VAL	0	-0.025	-0.009	12.860	0.056	0.056	0.000	0.000	0.000	0.000
257	A	329	GLU	-1	-0.903	-0.959	13.006	0.491	0.491	0.000	0.000	0.000	0.000
258	A	330	ASN	0	-0.116	-0.060	13.769	0.133	0.133	0.000	0.000	0.000	0.000
259	A	331	ALA	0	0.024	0.039	10.824	0.017	0.017	0.000	0.000	0.000	0.000
260	A	332	PRO	0	0.034	0.023	8.498	0.170	0.170	0.000	0.000	0.000	0.000
261	A	333	HIS	0	0.003	0.007	6.334	-0.238	-0.238	0.000	0.000	0.000	0.000
262	A	334	PRO	0	-0.027	-0.045	1.776	-10.368	-33.179	40.468	-9.989	-7.667	-0.005

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:ALA)