FMO DATABASE

FMODB ID: 5JY2Z

Calculation Name: 3PTW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PTW

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-22

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4645757.945669
FMO2-HF: Nuclear repulsion	4523803.9068
FMO2-HF: Total energy	-121954.038868
FMO2-MP2: Total energy	-122306.2515

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-8.071	-1.746	3.731	-4.342	-5.713	-0.034

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.009

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	LEU	0	0.073	0.043	3.870	-1.937	0.040	-0.007	-1.047	-0.923	0.004
4	A	5	GLY	0	0.040	0.056	5.735	-0.547	-0.547	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.048	-0.029	7.601	0.365	0.365	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.015	0.001	11.113	0.010	0.010	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.006	0.011	13.808	0.061	0.061	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.018	0.016	17.290	0.018	0.018	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.044	0.006	20.682	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.005	-0.006	23.313	0.015	0.015	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.033	-0.016	26.645	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.042	-0.015	25.067	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.044	0.014	27.008	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.065	-0.063	26.718	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.037	0.018	31.678	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.009	0.004	33.255	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.047	0.009	27.744	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.031	0.002	27.123	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.810	0.905	28.153	0.125	0.125	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.823	-0.921	28.474	-0.169	-0.169	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.047	0.009	22.163	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.033	0.003	27.289	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.826	-0.907	30.011	-0.115	-0.115	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.108	-0.062	28.724	0.016	0.016	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.007	0.010	24.200	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.861	-0.914	27.637	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.761	-0.888	23.272	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.028	-0.034	24.358	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.819	0.889	26.512	0.120	0.120	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.912	-0.951	28.030	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.006	0.000	24.156	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.019	-0.003	27.543	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.844	0.902	30.343	0.113	0.113	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.822	0.896	25.318	0.153	0.153	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.016	-0.015	29.107	0.006	0.006	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.010	-0.021	30.856	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.966	-0.977	34.046	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.073	-0.025	31.715	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.047	-0.045	31.541	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.020	0.013	35.062	0.004	0.004	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.062	-0.043	36.674	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.829	-0.910	36.647	-0.107	-0.107	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.005	-0.007	30.980	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.787	-0.874	33.602	-0.122	-0.122	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.804	-0.889	34.769	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.040	-0.013	33.603	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.044	-0.020	30.004	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.040	-0.021	30.777	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.053	-0.053	35.042	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.826	-0.891	36.620	-0.121	-0.121	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.004	0.004	38.545	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.961	-0.979	41.359	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.034	0.001	40.304	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.017	-0.037	37.248	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.032	0.028	31.533	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.023	0.002	33.366	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.866	0.927	35.270	0.113	0.113	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.054	0.020	32.432	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.825	-0.884	32.207	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.025	-0.021	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.028	-0.043	29.276	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.016	0.010	27.932	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.033	0.021	27.271	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.042	0.041	28.610	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.001	-0.006	23.751	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.031	0.000	22.357	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.024	0.006	23.570	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.019	-0.018	24.706	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.019	-0.046	20.034	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	MET	0	0.014	0.031	20.225	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.015	0.019	21.524	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.030	0.014	19.493	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.016	0.008	14.837	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.010	-0.021	17.932	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.000	0.007	20.273	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.013	-0.022	15.495	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.846	-0.902	15.118	-0.321	-0.321	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.858	0.916	16.832	0.166	0.166	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.068	-0.030	18.188	0.032	0.032	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.009	0.000	14.931	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.030	-0.004	12.005	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.813	0.890	10.113	0.313	0.313	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.000	-0.037	6.698	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.005	0.003	3.657	0.172	0.399	0.001	-0.041	-0.187	0.000
85	A	86	ILE	0	0.031	0.028	2.790	-0.249	0.166	0.155	-0.152	-0.418	0.000
86	A	87	SER	0	-0.019	-0.002	6.982	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	88	CYS	0	0.044	0.024	10.396	0.082	0.082	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.062	0.032	13.570	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.042	0.008	17.028	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.022	-0.010	19.909	0.034	0.034	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.031	0.004	21.793	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.048	0.021	19.348	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.774	-0.858	17.321	-0.393	-0.393	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.055	0.005	18.232	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.003	0.000	18.401	0.014	0.014	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.026	0.026	14.054	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.029	0.016	15.274	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.035	0.007	17.452	0.028	0.028	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.030	-0.008	10.917	0.103	0.103	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.058	-0.038	14.024	0.027	0.027	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.021	0.000	14.920	0.050	0.050	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.005	0.017	17.994	0.037	0.037	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.010	0.014	19.668	0.028	0.028	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.052	0.020	21.550	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.046	0.016	23.440	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.711	-0.842	24.592	-0.147	-0.147	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.851	-0.914	26.938	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.004	0.003	24.810	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.040	-0.023	25.672	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.830	0.882	28.096	0.124	0.124	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.020	0.008	26.031	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.012	-0.009	25.270	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.849	0.940	28.603	0.121	0.121	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.840	0.913	32.073	0.111	0.111	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.892	0.945	25.143	0.225	0.225	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.004	0.002	31.221	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.851	0.926	32.126	0.109	0.109	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.006	-0.008	33.338	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.024	-0.018	28.586	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.016	0.012	33.818	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.931	-0.980	36.442	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.074	-0.010	36.608	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.023	-0.011	38.082	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.021	0.016	40.390	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.860	-0.934	41.898	-0.100	-0.100	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.005	-0.004	42.548	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.003	0.005	42.081	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.033	0.024	39.098	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.014	-0.010	37.042	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.025	-0.013	29.163	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.003	0.000	33.272	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.013	0.016	30.546	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.023	0.007	30.044	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.054	-0.042	29.058	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.818	0.890	29.194	0.131	0.131	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.013	0.026	29.293	0.013	0.013	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.041	-0.047	26.821	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.056	0.003	24.015	0.005	0.005	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.783	-0.864	26.186	-0.131	-0.131	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.002	0.002	29.768	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.025	-0.015	29.786	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.867	-0.932	29.702	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.842	-0.893	32.606	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.027	-0.022	34.915	0.004	0.004	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.005	0.008	31.693	0.004	0.004	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.923	-0.942	35.980	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.784	0.877	38.303	0.077	0.077	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.050	-0.059	38.801	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.013	-0.002	38.372	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.072	-0.024	40.747	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.070	-0.035	43.503	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.015	0.012	42.778	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.028	-0.030	36.782	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.002	0.000	35.102	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.776	-0.859	31.562	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.028	0.010	28.687	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.004	-0.003	28.058	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.041	-0.036	23.745	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.074	0.048	21.840	0.020	0.020	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.035	0.021	20.453	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.021	-0.002	19.397	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.059	0.031	19.615	0.029	0.029	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.038	-0.007	22.787	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.042	-0.030	23.913	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.070	0.044	24.380	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.046	-0.015	26.760	0.008	0.008	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.050	0.038	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.041	-0.036	31.499	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.085	0.023	33.596	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.837	-0.932	36.761	-0.080	-0.080	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.046	-0.026	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.008	0.008	41.689	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.035	0.030	40.606	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.030	-0.025	36.110	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.837	-0.899	39.531	-0.092	-0.092	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.804	0.883	42.451	0.071	0.071	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.046	0.044	37.273	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.063	-0.036	38.049	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.865	-0.901	39.547	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.032	0.005	39.928	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.020	-0.007	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.887	0.950	37.931	0.075	0.075	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-1.000	-1.006	40.371	-0.066	-0.066	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.000	0.014	36.744	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.019	0.002	37.656	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.026	0.022	34.613	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.872	0.924	34.182	0.130	0.130	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.076	0.040	34.042	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.081	-0.041	33.231	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.900	0.933	34.969	0.089	0.089	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.023	-0.013	30.647	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.028	-0.009	34.133	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.039	-0.022	32.487	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.033	-0.035	35.977	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.054	0.025	35.057	0.006	0.006	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.020	0.008	34.403	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.034	-0.014	29.713	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.000	0.002	25.445	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	200	CYS	0	-0.015	0.040	29.271	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.002	-0.042	32.125	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.022	-0.010	34.382	0.004	0.004	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.027	-0.011	31.817	0.003	0.003	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.009	-0.015	34.180	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.025	0.007	35.503	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.021	-0.014	33.466	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.020	-0.006	31.513	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.812	-0.887	32.506	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.933	0.974	35.232	0.090	0.090	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.017	-0.012	27.717	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.895	-0.950	30.843	-0.096	-0.096	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.923	-0.955	31.878	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.898	-0.941	32.479	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.007	-0.015	26.326	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.021	-0.017	29.736	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.779	0.897	31.913	0.089	0.089	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.048	-0.007	27.703	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.026	-0.003	27.423	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.017	-0.014	22.774	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.075	-0.041	21.232	0.032	0.032	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.908	0.933	15.176	0.040	0.040	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.041	0.033	14.383	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.083	-0.037	13.337	0.109	0.109	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.014	-0.005	9.267	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.003	0.002	6.075	0.112	0.112	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.009	0.005	9.576	-0.216	-0.216	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.066	-0.019	8.328	0.127	0.127	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.000	0.007	13.221	0.038	0.038	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.017	-0.027	16.894	0.034	0.034	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.034	-0.002	18.986	0.017	0.017	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.794	0.893	16.657	0.201	0.201	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.001	0.012	16.785	0.024	0.024	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.923	-0.979	13.235	-0.211	-0.211	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.025	0.003	10.909	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.062	-0.053	12.967	0.086	0.086	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.049	-0.026	14.245	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.975	-1.009	16.297	0.011	0.011	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.957	-0.968	18.419	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.818	-0.879	18.583	-0.156	-0.156	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.005	-0.011	21.480	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.037	-0.002	20.078	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.058	0.026	22.613	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.873	-0.911	25.980	-0.105	-0.105	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.024	0.009	19.648	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	245	LEU	0	-0.024	-0.008	21.259	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.071	-0.042	24.499	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.036	-0.049	25.507	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.018	-0.013	20.872	0.026	0.026	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.025	-0.015	25.112	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.865	0.940	28.255	0.118	0.118	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.856	0.940	26.225	0.139	0.139	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.027	0.008	24.507	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.014	-0.002	20.606	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.002	0.003	18.799	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.020	-0.008	15.861	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.028	-0.026	15.769	-0.073	-0.073	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.002	-0.002	15.070	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.750	-0.870	13.166	-0.570	-0.570	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.031	-0.026	11.190	-0.174	-0.174	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.919	-0.962	10.130	-0.595	-0.595	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.898	0.931	10.013	0.253	0.253	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.056	-0.004	6.865	-0.065	-0.065	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.032	-0.026	5.337	-0.862	-0.862	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.904	-0.922	6.247	-0.327	-0.327	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.064	-0.041	4.606	0.553	0.669	-0.001	-0.023	-0.092	0.000
265	A	266	GLY	0	-0.006	-0.007	2.500	-2.840	-0.816	1.533	-1.615	-1.941	-0.019
266	A	267	VAL	0	-0.063	-0.005	2.577	-2.603	-1.258	2.051	-1.444	-1.952	-0.019
267	A	268	ASP	-1	-0.815	-0.895	4.250	0.145	0.366	-0.001	-0.020	-0.200	0.000
268	A	269	THR	0	-0.073	-0.058	6.574	0.821	0.821	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.044	0.014	8.519	-0.387	-0.387	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.007	-0.002	10.928	0.234	0.234	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.764	-0.856	13.263	-0.500	-0.500	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.003	-0.010	14.050	0.058	0.058	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.045	0.016	17.708	0.008	0.008	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.045	-0.010	21.369	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.032	0.007	23.397	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.803	0.893	21.361	0.296	0.296	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.004	0.008	21.561	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.002	-0.004	17.087	0.002	0.002	0.000	0.000	0.000	0.000
279	A	280	SER	0	0.006	-0.039	16.900	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.074	-0.038	17.972	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.030	-0.019	18.548	0.033	0.033	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.096	0.047	12.903	0.022	0.022	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.918	0.957	15.797	0.388	0.388	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.819	0.912	17.652	0.315	0.315	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.002	0.022	14.507	0.043	0.043	0.000	0.000	0.000	0.000
286	A	287	ASN	0	0.013	0.000	12.336	0.057	0.057	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.934	0.964	15.271	0.198	0.198	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.041	-0.023	13.192	0.048	0.048	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.016	0.033	9.226	0.034	0.034	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.016	-0.001	10.601	0.169	0.169	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.050	-0.016	11.742	-0.156	-0.156	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.073	-0.036	13.511	0.124	0.124	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.011	-0.007	16.033	-0.015	-0.015	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.008	-0.001	17.584	0.036	0.036	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.781	-0.872	19.974	-0.283	-0.283	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.802	-0.849	23.275	-0.211	-0.211	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.085	0.028	24.332	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.849	0.920	25.219	0.201	0.201	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.071	-0.073	21.755	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.050	0.036	19.830	-0.034	-0.034	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.807	-0.905	20.381	-0.203	-0.203	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.898	0.956	20.282	0.279	0.279	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.012	-0.018	15.533	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.027	0.007	16.483	-0.026	-0.026	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.042	-0.020	17.372	0.030	0.030	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.801	0.900	14.428	0.288	0.288	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.001	-0.021	11.269	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.946	0.965	13.289	0.216	0.216	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.871	-0.914	15.628	-0.155	-0.155	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.063	-0.042	9.415	0.030	0.030	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.913	-0.945	11.394	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.007	0.004	12.492	0.060	0.060	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.075	-0.048	13.056	0.027	0.027	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.052	-0.014	10.302	0.057	0.057	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.954	-0.954	11.930	0.234	0.234	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.103	-0.048	14.577	-0.023	-0.023	0.000	0.000	0.000	0.000

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