FMO DATABASE

FMODB ID: QY3NY

Calculation Name: 3AI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AI1

Chain ID: A

ChEMBL ID:

UniProt ID: A4PB64

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	OptAll
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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3338076.880811
FMO2-HF: Nuclear repulsion	3238122.111712
FMO2-HF: Total energy	-99954.769099
FMO2-MP2: Total energy	-100244.262356

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-7.537	-2.865	8.022	-3.797	-8.897	-0.012

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.002

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	3	MET	0	0.018	0.017	2.747	-4.580	-1.135	3.914	-2.541	-4.818	-0.012
4	A	4	GLY	0	0.046	0.018	4.162	1.327	1.488	0.000	-0.016	-0.145	0.000
5	A	5	ILE	0	-0.037	-0.029	7.234	0.395	0.395	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.039	0.035	9.722	0.182	0.182	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.038	-0.024	11.754	0.084	0.084	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.806	0.893	11.056	0.410	0.410	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.034	-0.015	15.335	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.020	0.010	15.579	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.000	-0.001	17.689	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.020	0.011	17.637	0.028	0.028	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.059	0.051	21.111	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.031	0.013	23.949	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.056	-0.046	22.440	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.036	0.019	23.882	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.055	-0.028	25.330	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.050	0.018	23.872	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.049	0.022	19.356	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.055	0.024	19.469	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.016	0.003	20.221	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.028	0.009	17.303	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.017	-0.010	15.359	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.001	0.006	15.312	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.831	-0.905	16.618	-0.324	-0.324	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.001	0.000	12.446	-0.096	-0.096	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.011	-0.022	11.509	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.002	0.005	13.090	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.862	0.937	9.571	0.654	0.654	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.908	-0.956	6.891	-3.176	-3.176	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.000	-0.002	10.359	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.050	-0.013	12.822	0.070	0.070	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.027	0.002	14.476	0.038	0.038	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.009	-0.011	16.317	0.035	0.035	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.011	-0.008	19.878	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.015	0.007	21.769	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.038	0.019	24.315	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.039	-0.032	26.841	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.927	0.944	29.437	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.005	0.008	31.898	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.074	0.032	32.033	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.858	-0.928	32.639	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.921	0.953	29.897	0.052	0.052	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.061	-0.013	27.277	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.018	-0.018	28.037	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.936	-0.964	29.107	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.008	0.006	24.477	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.027	0.001	24.311	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.840	0.906	24.852	0.136	0.136	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.007	-0.012	23.477	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.025	-0.017	19.392	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.790	0.888	20.497	0.143	0.143	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.868	-0.919	22.521	-0.215	-0.215	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.772	0.875	18.099	0.284	0.284	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.010	-0.017	14.549	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.011	0.028	17.601	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.039	0.007	16.257	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.858	0.910	19.553	0.249	0.249	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.017	0.003	21.001	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.026	0.001	23.303	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.769	-0.872	25.765	-0.137	-0.137	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.002	-0.014	27.567	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.022	-0.003	29.916	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.009	0.011	31.005	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.814	-0.908	32.148	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.002	0.004	28.383	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.004	0.007	31.708	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.029	-0.017	34.190	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.009	-0.019	35.019	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.795	-0.908	35.221	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.011	0.003	34.412	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.019	-0.028	29.754	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.907	-0.947	30.952	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.005	-0.002	32.761	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.052	-0.027	26.549	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.016	-0.003	28.337	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.859	-0.938	29.300	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.017	0.009	29.349	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.012	-0.011	24.274	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.898	0.958	26.865	0.046	0.046	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.012	-0.016	29.061	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.035	-0.010	27.092	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.015	-0.016	21.960	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.016	0.017	24.610	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.004	-0.029	24.336	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.014	-0.007	20.335	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.748	-0.843	16.120	-0.144	-0.144	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.011	0.006	12.151	0.044	0.044	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.013	0.009	16.503	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.005	-0.005	16.253	0.043	0.043	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.017	-0.016	19.320	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.014	-0.025	21.080	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.036	0.000	23.135	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.044	-0.006	26.925	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.081	-0.036	28.884	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.086	0.055	30.844	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.097	-0.070	32.067	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.002	-0.023	35.710	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.749	-0.827	38.223	0.035	0.035	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.018	-0.004	41.180	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.012	-0.027	40.516	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.041	-0.008	43.823	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.839	-0.897	46.391	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.063	-0.024	42.661	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.067	0.034	44.634	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.890	-0.952	44.081	0.027	0.027	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.947	-0.974	42.897	0.014	0.014	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.838	0.916	39.188	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	109	TRP	0	0.017	-0.005	38.110	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.020	-0.009	38.038	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.003	0.000	35.515	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.025	-0.045	33.384	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.035	0.011	33.227	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.804	-0.883	33.503	0.025	0.025	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.035	-0.010	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.039	-0.020	28.697	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.008	0.001	28.421	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.017	0.001	30.173	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.041	0.026	29.635	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.003	0.002	25.884	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.004	-0.003	27.024	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.781	0.873	29.549	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.030	0.007	25.617	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.013	0.000	25.155	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.947	0.967	26.171	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.011	0.019	28.912	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.004	-0.006	23.516	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.016	0.015	23.560	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.026	-0.018	24.885	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.019	0.010	25.628	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.031	0.005	19.168	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.872	0.914	21.541	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.077	-0.026	23.532	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.775	0.866	19.439	0.118	0.118	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.000	0.014	20.102	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.003	0.010	18.389	0.026	0.026	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.007	-0.010	15.710	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.039	-0.004	13.612	0.064	0.064	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.007	-0.005	15.689	-0.058	-0.058	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.005	-0.005	13.668	0.042	0.042	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.031	0.023	17.777	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.023	0.000	20.209	0.046	0.046	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.022	0.022	21.058	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.031	-0.018	23.688	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.014	0.010	23.293	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.026	-0.007	24.683	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.031	-0.005	25.405	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.051	-0.031	24.867	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.022	-0.020	27.008	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.017	0.004	29.051	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.021	0.004	30.153	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.008	-0.006	33.500	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.029	-0.018	32.647	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.817	-0.887	32.127	0.056	0.056	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.001	-0.003	34.946	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.032	0.022	35.906	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.007	0.028	27.602	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.012	-0.010	31.300	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.022	0.017	31.308	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.026	-0.031	32.143	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.840	0.935	25.097	-0.079	-0.079	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.058	0.026	27.215	0.013	0.013	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.045	-0.011	28.551	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.046	-0.006	24.635	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.035	0.026	22.690	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.031	-0.009	24.487	0.016	0.016	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.014	0.005	26.290	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.011	0.005	21.142	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.941	0.965	20.715	-0.231	-0.231	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.067	-0.034	23.536	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.038	0.013	23.187	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.026	-0.008	20.382	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.053	-0.042	22.093	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.899	-0.932	24.648	0.070	0.070	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.003	-0.003	21.908	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.027	0.027	17.997	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.746	0.852	21.577	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.828	-0.894	23.454	0.055	0.055	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.045	-0.032	16.924	0.023	0.023	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.011	0.001	18.144	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.887	0.935	10.068	-0.556	-0.556	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.020	0.002	16.245	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.055	-0.045	14.822	0.045	0.045	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.016	0.001	17.404	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.001	0.003	13.719	0.053	0.053	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.006	-0.026	17.978	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.004	0.010	20.064	0.014	0.014	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.049	0.017	20.931	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.002	0.009	23.345	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.014	0.009	19.949	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.004	0.001	22.918	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.037	0.007	23.943	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.035	0.002	26.397	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.830	-0.917	29.391	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	TRP	0	0.067	0.053	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.011	-0.006	28.448	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.817	0.897	32.117	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.018	0.003	33.928	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.014	0.015	33.793	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.890	0.962	34.534	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.861	-0.928	38.157	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.010	0.002	37.986	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.030	-0.029	38.755	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.766	0.896	41.509	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.863	-0.921	43.885	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.091	-0.057	43.037	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.046	0.023	44.092	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.008	0.005	41.499	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.829	-0.895	36.625	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	TRP	0	0.056	0.002	30.747	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.836	0.899	32.500	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.034	0.019	32.960	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.037	0.022	34.259	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.022	-0.010	29.548	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.082	-0.048	29.350	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.001	-0.010	31.648	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.017	0.009	30.391	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.020	-0.001	27.629	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.881	-0.945	29.049	0.072	0.072	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.932	-0.952	31.635	0.068	0.068	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.055	-0.042	28.640	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.024	-0.001	24.670	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.009	0.000	23.756	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.047	-0.010	19.318	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.797	0.908	23.450	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.827	0.900	17.906	-0.130	-0.130	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.038	0.011	24.254	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.017	-0.001	18.838	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.016	-0.045	17.525	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.028	-0.011	18.231	0.020	0.020	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.863	-0.919	13.274	-0.314	-0.314	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.785	-0.833	13.129	0.125	0.125	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.022	0.013	13.160	0.080	0.080	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.000	0.003	14.010	0.070	0.070	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.014	0.000	8.977	-0.143	-0.143	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.020	0.019	9.158	0.260	0.260	0.000	0.000	0.000	0.000
237	A	237	PHE	0	0.017	-0.007	10.619	0.134	0.134	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.025	0.025	7.616	0.060	0.060	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.024	0.008	3.216	-1.150	-0.364	0.438	-0.222	-1.002	0.000
240	A	240	LEU	0	-0.025	0.006	7.210	0.277	0.277	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.040	-0.022	9.885	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.010	-0.003	5.470	0.289	0.289	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.848	-0.909	6.887	0.399	0.399	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.754	0.838	2.382	-0.764	-0.597	3.671	-0.983	-2.855	0.000
245	A	245	ALA	0	0.009	0.030	5.208	-0.124	-0.011	-0.001	-0.035	-0.077	0.000
246	A	246	THR	0	0.001	-0.010	7.808	-0.337	-0.337	0.000	0.000	0.000	0.000
247	A	247	TYR	0	0.014	0.011	10.698	-0.161	-0.161	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.048	-0.008	10.809	-0.084	-0.084	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.047	0.028	13.417	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.023	0.005	17.241	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.040	-0.008	15.114	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.000	-0.005	17.453	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.009	-0.008	12.181	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.044	0.015	16.075	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.023	-0.012	14.738	0.037	0.037	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.799	-0.918	17.378	0.181	0.181	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.014	0.011	19.228	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.003	20.512	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	MET	0	-0.019	0.003	21.990	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.025	0.009	22.103	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.844	0.925	24.576	-0.106	-0.106	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.018	-0.009	25.910	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	LEU	0	0.017	0.015	22.430	0.008	0.008	0.000	0.000	0.000	0.000

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