FMO DATABASE

FMODB ID: YV4K2

Calculation Name: 1U0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HV82

Base Structure: X-ray

Registration Date: 2023-09-23

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3877575.797018
FMO2-HF: Nuclear repulsion	3770675.576601
FMO2-HF: Total energy	-106900.220418
FMO2-MP2: Total energy	-107217.585526

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.
-1.934	-0.085	0.005	-0.811	-1.043	0.001

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 : 0.032 / q_NPA : -0.011

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	ARG	1	0.906	0.939	3.629	0.150	1.999	0.005	-0.811	-1.043	0.001
4	A	4	ARG	1	0.815	0.877	6.359	0.837	0.837	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.043	0.032	9.865	-0.035	-0.035	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.040	-0.048	12.017	0.142	0.142	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.018	0.003	16.279	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.005	-0.021	18.871	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.734	-0.858	22.412	-0.052	-0.052	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.040	-0.027	25.245	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.036	0.017	27.855	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.018	0.009	28.908	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.837	-0.901	30.153	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.924	0.963	30.881	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.026	0.025	26.904	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.032	-0.019	27.869	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.078	-0.041	30.100	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.079	0.046	30.383	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.055	-0.046	29.427	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.047	0.038	26.360	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.037	-0.009	21.674	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.017	0.015	18.524	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.003	-0.004	16.094	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.039	0.009	11.772	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.787	-0.866	10.078	-0.640	-0.640	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.815	-0.895	8.199	-1.354	-1.354	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.007	0.006	9.703	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.044	-0.064	9.896	0.123	0.123	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.099	-0.038	7.173	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.038	-0.012	9.296	0.091	0.091	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.826	-0.908	12.511	-0.370	-0.370	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.771	-0.873	16.214	-0.320	-0.320	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.016	-0.001	19.380	0.023	0.023	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.010	-0.007	14.576	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.035	-0.007	14.640	0.016	0.016	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.007	0.010	17.365	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.029	-0.018	18.264	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.015	-0.009	11.988	0.041	0.041	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.001	-0.007	17.682	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.789	0.882	20.827	0.171	0.171	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.974	-0.968	17.846	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.052	-0.039	16.489	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.874	0.945	20.876	0.094	0.094	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.009	0.011	22.446	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.030	0.016	24.985	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.846	-0.937	24.935	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.059	-0.043	19.535	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.038	-0.002	19.065	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.012	-0.013	14.622	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	0.004	14.379	0.033	0.033	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.006	-0.001	13.682	-0.097	-0.097	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.014	11.087	0.093	0.093	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.002	-0.004	14.366	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.941	-0.964	15.717	-0.339	-0.339	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.835	-0.910	17.901	-0.191	-0.191	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.042	-0.024	16.936	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.788	0.870	17.969	0.149	0.149	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.005	-0.001	19.975	0.015	0.015	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.002	0.008	13.507	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.881	0.937	15.630	0.538	0.538	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.008	-0.010	18.059	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.739	0.816	18.871	0.326	0.326	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.001	-0.007	20.256	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.020	0.011	19.826	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.068	0.017	23.800	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.005	-0.001	25.217	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.898	-0.906	26.817	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.897	-0.960	27.328	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.810	-0.880	23.160	-0.269	-0.269	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.013	0.004	26.027	0.013	0.013	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.008	0.027	25.625	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	PHE	0	0.000	-0.013	26.896	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.017	-0.004	28.132	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.077	0.033	27.949	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.065	0.034	27.339	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.021	0.008	23.040	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.000	0.001	22.701	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.009	0.000	23.594	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.040	0.012	22.675	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.007	0.007	19.219	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.012	0.007	19.572	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.009	0.007	21.665	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.009	-0.002	14.859	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.016	0.011	15.830	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.042	-0.012	18.097	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.041	-0.033	16.610	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.043	-0.019	12.234	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.884	0.963	15.311	0.125	0.125	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.022	0.019	17.501	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.013	-0.014	20.271	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.862	-0.926	23.894	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.038	-0.012	27.066	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.796	-0.879	27.317	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.086	-0.020	23.128	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.003	-0.019	25.730	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.002	-0.010	19.573	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.047	-0.030	22.912	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.003	0.011	20.169	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.014	0.015	22.056	0.029	0.029	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.007	0.008	22.676	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.006	-0.014	25.116	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.037	-0.019	26.803	0.011	0.011	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.832	0.896	28.800	0.137	0.137	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.004	-0.012	26.485	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.005	0.005	26.792	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.030	0.030	26.533	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.016	-0.020	24.621	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.768	0.856	27.242	0.071	0.071	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.022	0.008	24.709	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.004	-0.002	27.041	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.874	0.923	21.989	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.005	-0.011	27.999	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.007	-0.001	29.719	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.060	-0.046	27.869	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.007	0.010	25.229	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.035	-0.009	21.693	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.065	-0.054	26.853	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.002	-0.002	26.299	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.778	-0.858	28.388	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.023	0.013	28.435	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.810	-0.904	30.311	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.002	-0.016	32.028	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.043	0.035	33.736	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.840	0.912	36.415	0.082	0.082	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.018	0.011	39.202	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.987	-0.982	40.503	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.029	-0.031	42.215	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.047	0.033	44.797	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.022	0.018	45.916	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.012	-0.009	48.193	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.017	0.016	49.174	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.779	-0.856	51.927	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.035	0.004	55.014	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.030	-0.005	57.014	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.012	-0.043	50.819	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.062	-0.032	52.029	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.796	0.871	52.700	0.031	0.031	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.008	-0.001	47.162	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.061	0.010	45.012	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.014	0.017	48.891	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.815	-0.882	50.884	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.055	-0.019	47.660	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.047	0.004	42.385	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.038	-0.022	48.012	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.046	0.001	49.620	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.021	-0.015	52.927	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.031	-0.011	55.423	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.058	-0.014	57.450	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.792	-0.871	53.627	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.021	-0.006	51.923	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.004	0.000	52.486	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.031	-0.013	54.625	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.010	-0.003	52.487	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.006	0.009	52.249	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.056	0.029	49.469	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.821	0.904	47.697	0.057	0.057	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	0.019	42.417	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.053	-0.017	41.581	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.057	0.032	37.721	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.017	-0.004	34.954	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.028	-0.023	33.273	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.015	0.030	32.093	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.015	-0.002	34.917	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.054	0.006	33.715	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.008	-0.006	39.997	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.023	-0.004	41.393	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.028	-0.010	44.706	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.006	0.002	47.536	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.002	0.012	48.228	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.036	0.017	50.993	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.052	0.022	49.890	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.915	-0.936	50.371	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.016	0.002	51.886	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.001	-0.001	44.648	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.005	0.011	46.823	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.676	0.795	47.890	0.027	0.027	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.005	0.012	46.198	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.919	0.946	43.872	0.033	0.033	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.001	0.022	41.002	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.073	-0.034	44.982	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.059	-0.015	46.517	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.856	-0.932	42.702	-0.064	-0.064	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.020	-0.006	41.672	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.001	0.012	38.657	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.784	-0.880	42.063	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.025	-0.015	45.068	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.026	-0.017	40.449	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.816	-0.900	41.153	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.704	0.835	43.458	0.054	0.054	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.062	-0.026	45.572	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.017	-0.002	42.550	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.050	-0.037	40.579	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.009	0.004	35.866	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.025	0.020	33.100	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.004	0.008	38.767	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.041	-0.025	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.010	0.010	41.716	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.005	-0.012	43.658	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.814	-0.890	45.792	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.018	-0.033	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.954	-0.968	48.830	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.028	-0.018	48.761	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.849	0.921	44.567	0.040	0.040	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.815	-0.872	42.730	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.058	0.011	41.952	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.700	0.820	40.287	0.041	0.041	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.007	-0.018	36.220	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.000	0.000	36.391	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.749	-0.859	33.486	-0.076	-0.076	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.029	-0.028	34.909	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.021	-0.007	36.295	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.001	0.009	38.278	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.107	-0.052	36.267	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.047	-0.033	32.079	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.787	-0.866	35.408	-0.050	-0.050	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.747	-0.834	32.066	-0.092	-0.092	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.042	-0.010	32.054	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.024	-0.030	32.611	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.039	0.004	32.135	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.031	0.001	31.491	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.040	0.019	31.223	0.004	0.004	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.008	0.022	33.017	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.001	-0.003	35.284	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.032	0.017	36.053	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.007	-0.013	36.922	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.046	0.026	39.924	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.012	0.005	40.311	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.014	0.000	41.545	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.032	-0.039	43.270	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.011	-0.012	44.430	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.018	-0.010	45.246	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.886	-0.910	47.389	-0.052	-0.052	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.044	-0.026	49.160	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.015	0.000	51.142	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.008	0.007	49.833	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.028	-0.012	46.865	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.025	0.026	48.526	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.804	0.871	46.339	0.050	0.050	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.027	-0.020	44.917	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.946	-0.965	45.282	-0.035	-0.035	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.051	-0.019	41.093	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.054	-0.035	41.741	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.006	-0.003	39.862	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.009	0.006	38.902	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.047	-0.025	39.536	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.028	0.005	36.021	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.099	0.041	36.859	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.808	0.863	37.749	0.033	0.033	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.031	-0.007	40.749	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.001	0.007	35.159	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.957	-0.982	37.099	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.774	0.878	28.982	0.050	0.050	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.024	-0.008	36.219	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.014	-0.004	34.806	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.822	0.878	35.810	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.002	0.006	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.795	-0.869	35.531	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.024	-0.021	36.113	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.005	0.006	37.012	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.016	0.007	39.699	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.031	0.024	41.232	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.016	-0.012	43.089	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.944	-0.953	42.074	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.031	0.012	43.675	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.044	-0.035	38.225	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.007	0.019	37.328	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.778	0.871	33.767	0.081	0.081	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.029	0.011	32.970	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.024	-0.003	31.514	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.040	0.025	31.421	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.009	0.003	30.144	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.020	-0.004	24.089	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.030	0.002	25.273	0.015	0.015	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.026	0.006	18.352	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.057	-0.026	21.536	0.020	0.020	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.028	-0.017	18.962	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.821	0.909	11.231	-0.175	-0.175	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.001	0.011	13.534	0.076	0.076	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.782	-0.869	8.026	-0.120	-0.120	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.004	-0.005	7.918	0.131	0.131	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.029	-0.022	7.199	-0.163	-0.163	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.016	0.023	8.889	0.146	0.146	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.011	0.005	7.178	-0.133	-0.133	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.002	0.012	5.060	-0.112	-0.112	0.000	0.000	0.000	0.000

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