FMO DATABASE

FMODB ID: ZY34N

Calculation Name: 4ILL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ILL

Chain ID: A

ChEMBL ID:

UniProt ID: Q97WV8

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	284
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4058009.986744
FMO2-HF: Nuclear repulsion	3947699.46803
FMO2-HF: Total energy	-110310.518714
FMO2-MP2: Total energy	-110638.981316

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.
-18.359	-11.811	3.138	-3.57	-6.114	-0.018

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 : -0.028 / q_NPA : -0.017

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	LEU	0	0.068	0.023	3.838	-1.633	0.115	-0.018	-0.811	-0.919	0.005
4	A	4	ILE	0	-0.038	0.019	6.446	0.571	0.571	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.039	0.029	10.024	-0.162	-0.162	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.951	0.961	12.799	0.118	0.118	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.039	0.026	15.990	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.047	-0.017	19.019	0.050	0.050	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.039	0.011	22.007	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.014	-0.020	25.395	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.037	-0.023	28.826	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.017	-0.001	31.195	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.003	0.021	34.831	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.027	-0.019	37.221	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.011	-0.020	39.805	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.834	-0.915	41.430	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.021	-0.010	38.196	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.055	0.021	41.143	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.035	-0.008	34.997	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.008	0.019	34.014	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.015	0.037	35.187	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.005	-0.025	30.219	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.073	0.020	31.169	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.003	-0.006	26.823	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.817	0.896	28.138	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.046	0.036	29.936	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.074	0.032	24.703	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.904	0.964	24.838	-0.159	-0.159	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.031	-0.015	26.643	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.024	0.025	27.366	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.046	0.038	21.646	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.076	-0.051	24.906	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.101	-0.076	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.001	-0.004	25.556	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.838	0.926	26.564	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.012	0.013	23.030	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.038	-0.011	18.381	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.087	0.045	21.211	0.040	0.040	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.054	-0.037	17.585	0.043	0.043	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.017	-0.003	15.880	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.898	0.963	18.939	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.838	-0.888	18.318	0.169	0.169	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.019	0.013	14.722	0.041	0.041	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.033	-0.020	18.652	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.083	-0.099	21.957	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.025	0.019	19.394	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.933	0.953	21.876	-0.225	-0.225	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.867	-0.920	18.776	0.517	0.517	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.893	0.928	20.575	-0.523	-0.523	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.077	-0.052	17.577	0.037	0.037	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.928	0.993	16.355	-0.233	-0.233	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.037	0.045	12.347	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.029	-0.003	14.571	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.069	-0.025	17.243	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.003	0.009	19.747	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.012	-0.016	22.657	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.019	-0.013	25.070	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.084	0.032	28.331	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.034	-0.016	30.172	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.042	0.026	31.296	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.027	0.015	34.473	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.024	0.009	31.071	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.925	0.960	31.450	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.838	0.895	25.092	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.009	0.008	31.522	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.031	-0.006	34.052	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.048	0.019	33.710	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.045	-0.102	36.898	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.028	-0.043	38.854	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.015	0.015	41.150	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.023	0.031	42.607	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.042	0.019	45.011	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.865	0.924	41.537	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.006	0.011	41.816	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.011	-0.008	38.179	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.045	0.025	41.446	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.993	0.978	41.029	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.016	0.006	40.582	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.065	-0.019	38.271	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	ARG	1	1.018	0.993	33.497	0.046	0.046	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.046	-0.012	32.270	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.064	0.042	28.044	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.064	-0.043	25.899	0.023	0.023	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.015	0.009	20.395	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.001	0.010	18.490	0.036	0.036	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.007	0.011	15.534	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.018	-0.022	13.626	0.081	0.081	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.031	-0.055	8.613	0.050	0.050	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.006	-0.003	10.275	0.189	0.189	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.017	0.007	8.379	-0.290	-0.290	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.005	0.011	9.459	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.015	-0.006	11.729	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.073	0.031	12.766	0.067	0.067	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.011	-0.020	11.648	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.037	0.006	14.570	0.025	0.025	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.797	-0.873	17.895	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.059	-0.022	15.037	0.045	0.045	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.024	-0.010	18.379	0.027	0.027	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.837	-0.920	21.161	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.921	-0.979	23.774	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.003	0.006	26.889	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.028	-0.007	30.661	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.045	0.010	28.317	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.898	-0.948	33.808	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.048	-0.050	32.970	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.026	0.002	35.675	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.008	-0.019	33.348	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.049	0.036	37.967	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.962	1.005	37.193	0.031	0.031	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.041	-0.018	33.362	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.026	0.010	32.343	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.049	-0.020	26.945	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.040	0.013	28.416	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.012	0.019	21.698	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.974	-0.971	24.350	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.031	-0.034	20.565	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.049	0.015	15.616	0.017	0.017	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.887	-0.932	13.530	-0.144	-0.144	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.001	-0.010	8.722	0.043	0.043	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.000	0.010	9.123	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.835	-0.929	2.768	-10.148	-6.538	0.966	-2.058	-2.518	-0.024
122	A	122	VAL	0	-0.007	-0.029	3.807	0.575	0.833	0.002	-0.042	-0.218	0.000
123	A	123	GLU	-1	-0.909	-0.966	2.395	0.224	0.751	2.176	-0.560	-2.142	0.001
124	A	124	LYS	1	0.933	0.979	3.168	0.664	1.069	0.012	-0.099	-0.317	0.000
125	A	125	LEU	0	-0.023	-0.004	7.988	-0.176	-0.176	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.896	0.944	5.572	-3.513	-3.513	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.839	-0.924	7.930	0.080	0.080	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.971	-0.986	11.526	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.054	-0.026	13.658	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.783	-0.896	14.875	0.276	0.276	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.900	0.964	16.719	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	132	HIS	1	0.853	0.933	18.455	-0.211	-0.211	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.018	0.001	18.495	0.039	0.039	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.032	-0.003	21.219	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.847	-0.916	24.118	0.119	0.119	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.030	-0.012	25.492	0.032	0.032	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.014	0.002	22.464	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.859	0.931	25.364	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.010	0.001	23.050	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.889	0.932	25.501	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.022	-0.014	26.000	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.001	-0.011	26.013	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.012	0.008	26.395	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.022	-0.003	28.591	0.013	0.013	0.000	0.000	0.000	0.000
145	A	145	THR	0	0.013	0.020	25.611	0.016	0.016	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.003	-0.002	27.380	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.061	0.030	25.191	0.030	0.030	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.010	-0.011	27.544	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.105	0.035	28.473	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.835	0.920	30.411	-0.244	-0.244	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.041	-0.004	24.191	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.013	-0.006	25.858	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.045	-0.014	28.480	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.042	0.015	29.287	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.062	0.027	26.922	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.022	0.029	29.407	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.010	0.003	32.464	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.053	-0.040	30.338	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.917	-0.964	32.458	0.246	0.246	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.970	1.003	35.036	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.035	0.006	35.753	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.984	1.004	31.318	-0.271	-0.271	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.976	0.968	35.679	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.011	0.032	37.536	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.002	-0.013	34.677	0.023	0.023	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.016	0.007	34.553	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.002	0.016	34.407	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.067	-0.057	29.651	0.024	0.024	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.020	0.014	31.247	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.021	-0.020	32.151	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.007	0.002	34.089	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.020	0.009	28.790	0.010	0.010	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.080	0.032	29.984	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.088	0.032	25.617	0.019	0.019	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.039	0.011	25.192	0.032	0.032	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.030	-0.012	24.634	0.038	0.038	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.010	0.001	22.419	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.048	0.011	20.551	0.046	0.046	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.029	0.018	19.676	0.083	0.083	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.032	-0.009	20.088	0.038	0.038	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.022	0.020	17.108	0.050	0.050	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.020	-0.003	15.513	0.099	0.099	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.007	-0.009	15.421	0.168	0.168	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.013	-0.010	14.194	0.079	0.079	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.017	0.015	8.859	0.159	0.159	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.065	-0.032	10.746	0.358	0.358	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.028	-0.025	11.768	0.195	0.195	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.002	0.011	8.073	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.029	-0.009	6.139	0.177	0.177	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.012	0.019	7.912	0.352	0.352	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.896	0.962	10.312	-1.582	-1.582	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.964	0.965	12.481	-1.194	-1.194	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.876	-0.937	16.013	0.750	0.750	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.021	-0.018	16.015	0.018	0.018	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.877	-0.943	19.388	0.586	0.586	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.035	0.008	22.775	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.946	0.967	15.878	-1.012	-1.012	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.040	0.022	20.255	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.003	0.002	21.471	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.977	0.978	24.351	-0.457	-0.457	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.015	0.002	19.592	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.020	0.008	23.206	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.020	-0.008	25.164	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.040	0.011	25.178	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.009	0.009	23.859	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	ASN	0	-0.113	-0.048	26.467	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.026	0.035	29.633	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.006	0.003	27.265	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.102	-0.063	27.551	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.998	0.995	29.488	-0.171	-0.171	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.019	-0.028	31.220	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.051	-0.014	31.561	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.038	0.011	33.287	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.056	-0.042	33.237	0.015	0.015	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.890	-0.919	34.216	0.097	0.097	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.031	-0.007	31.592	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.057	0.025	35.350	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.007	-0.018	35.669	0.007	0.007	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.008	0.019	34.674	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.009	-0.010	36.369	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.008	0.020	32.727	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.007	0.027	35.707	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.042	-0.040	31.630	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.055	0.027	34.513	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.859	-0.819	36.395	0.076	0.076	0.000	0.000	0.000	0.000
226	A	226	DAS	0	-0.861	-0.717	34.028	0.024	0.024	0.000	0.000	0.000	0.000
227	A	227	SER	-1	0.158	-0.286	38.003	0.109	0.109	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.744	0.913	39.113	-0.073	-0.073	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.038	0.016	42.749	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ASN	0	-0.012	-0.003	40.756	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.000	-0.001	39.838	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.825	0.929	33.714	-0.126	-0.126	0.000	0.000	0.000	0.000
233	A	233	LYS	1	1.000	0.986	37.406	-0.105	-0.105	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.040	-0.008	34.169	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.981	0.990	35.574	-0.138	-0.138	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.028	0.012	32.382	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.035	-0.004	30.411	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.045	-0.016	30.985	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.103	0.064	31.751	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	TRP	0	-0.028	-0.027	29.919	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.012	0.000	28.172	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.858	-0.933	28.582	0.151	0.151	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.045	-0.025	23.857	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.776	-0.878	26.633	0.237	0.237	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.073	-0.062	22.986	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.022	0.015	25.640	0.007	0.007	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.833	-0.909	23.839	0.351	0.351	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.841	-0.927	20.187	0.325	0.325	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.978	0.976	17.532	-0.344	-0.344	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.001	-0.014	18.642	0.090	0.090	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.831	0.930	20.366	-0.206	-0.206	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.873	0.937	14.212	-0.382	-0.382	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.870	0.932	15.497	-0.724	-0.724	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.009	-0.004	16.181	0.075	0.075	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.013	0.007	17.448	0.010	0.010	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.043	0.027	10.664	0.050	0.050	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.028	-0.017	13.053	-0.035	-0.035	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.014	-0.002	14.835	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.043	0.034	13.674	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.033	0.054	11.237	0.018	0.018	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.034	-0.026	13.141	-0.060	-0.060	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.123	-0.077	15.866	-0.081	-0.081	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.049	-0.005	13.942	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.006	-0.014	12.097	-0.028	-0.028	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.005	0.027	16.368	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.058	-0.053	18.734	0.071	0.071	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.031	0.007	21.254	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.901	0.936	22.427	-0.241	-0.241	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.003	-0.019	24.516	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	270	ARG	1	0.916	0.961	18.295	-0.502	-0.502	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.008	0.018	21.545	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	272	ILE	0	-0.069	-0.033	22.430	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.080	0.075	24.360	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.080	-0.042	25.582	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.038	0.006	24.024	0.024	0.024	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.750	-0.827	22.740	0.141	0.141	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.026	-0.021	20.026	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.867	0.924	22.230	-0.126	-0.126	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.001	0.004	18.586	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.832	-0.911	22.376	0.094	0.094	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.040	0.002	19.679	0.029	0.029	0.000	0.000	0.000	0.000
282	A	282	ARG	1	0.922	0.973	25.514	-0.134	-0.134	0.000	0.000	0.000	0.000
283	A	283	LYS	1	1.027	1.025	27.854	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.025	0.019	28.859	-0.010	-0.010	0.000	0.000	0.000	0.000

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