FMO DATABASE

FMODB ID: 9G9G2

Calculation Name: 1X7F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X7F

Chain ID: A

ChEMBL ID:

UniProt ID: Q81HJ5

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	353
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5614473.114095
FMO2-HF: Nuclear repulsion	5473342.235598
FMO2-HF: Total energy	-141130.878497
FMO2-MP2: Total energy	-141543.014885

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.
-12.431	-5.824	5.632	-4.279	-7.957	-0.028

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 : -0.063 / q_NPA : -0.033

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	0.899	0.956	2.979	-0.224	2.053	0.364	-1.095	-1.546	-0.003
4	A	4	LYS	1	0.873	0.959	5.419	2.040	2.040	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.010	0.013	8.054	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.020	-0.009	11.466	0.059	0.059	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.037	-0.006	13.405	0.013	0.013	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.033	0.007	17.064	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.043	-0.029	19.221	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	TYR	0	0.009	-0.044	21.422	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.030	0.017	24.717	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.869	-0.933	27.788	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.052	-0.019	28.256	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.078	-0.078	29.146	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.033	-0.018	31.102	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	LYS	1	1.008	1.007	29.234	0.073	0.073	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.914	-0.964	29.124	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.932	0.959	29.776	0.112	0.112	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.732	-0.834	25.636	-0.171	-0.171	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.029	-0.011	24.846	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.026	-0.017	25.559	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.003	0.016	20.932	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.038	0.022	20.331	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.009	-0.018	21.055	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.063	-0.025	22.818	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.052	0.016	18.279	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.024	0.016	18.045	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.831	0.931	18.799	0.210	0.210	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.000	-0.012	18.945	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.009	-0.003	15.189	-0.061	-0.061	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.026	-0.006	13.394	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.022	0.008	10.181	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.811	0.906	8.028	0.374	0.374	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.011	-0.005	12.807	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.020	0.004	15.394	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.007	-0.018	16.843	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	CYS	0	0.011	0.023	20.356	0.019	0.019	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.032	-0.011	23.085	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.030	-0.015	25.884	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.051	-0.015	28.574	0.009	0.009	0.000	0.000	0.000	0.000
41	A	49	VAL	0	0.032	0.013	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.019	-0.014	28.521	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.869	-0.933	29.621	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	52	PHE	0	0.058	0.022	23.989	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.884	0.948	24.770	0.043	0.043	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.911	-0.958	25.482	-0.092	-0.092	0.000	0.000	0.000	0.000
47	A	55	ILE	0	0.011	-0.001	23.213	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	56	ILE	0	0.011	0.006	19.813	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	57	ASN	0	-0.028	-0.026	20.903	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	58	HIS	0	0.064	0.035	22.670	0.004	0.004	0.000	0.000	0.000	0.000
51	A	59	ALA	0	-0.015	-0.016	18.625	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.925	0.968	17.882	0.072	0.072	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.951	-0.963	18.900	-0.122	-0.122	0.000	0.000	0.000	0.000
54	A	62	ASN	0	-0.133	-0.066	19.591	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.080	-0.037	15.050	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	64	MET	0	-0.041	-0.008	14.239	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.796	-0.859	8.901	-0.360	-0.360	0.000	0.000	0.000	0.000
58	A	66	VAL	0	-0.004	-0.011	12.833	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	67	ILE	0	-0.050	-0.013	11.393	0.046	0.046	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.011	-0.018	15.236	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.896	-0.950	18.661	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.004	-0.005	20.547	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	71	ALA	0	0.056	0.030	23.900	0.009	0.009	0.000	0.000	0.000	0.000
64	A	72	PRO	0	-0.006	-0.030	25.016	0.003	0.003	0.000	0.000	0.000	0.000
65	A	73	ALA	0	0.021	0.017	27.443	0.004	0.004	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.044	-0.007	28.728	0.003	0.003	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.035	0.011	25.541	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.899	-0.951	31.389	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.072	-0.045	34.513	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.043	-0.023	30.700	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	79	GLY	0	-0.024	0.005	33.653	0.001	0.001	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.059	-0.010	27.423	0.003	0.003	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.019	-0.011	28.484	0.003	0.003	0.000	0.000	0.000	0.000
74	A	82	TYR	0	0.044	0.012	27.268	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	83	SER	0	-0.058	-0.038	23.388	0.003	0.003	0.000	0.000	0.000	0.000
76	A	84	ASP	-1	-0.875	-0.912	24.612	0.033	0.033	0.000	0.000	0.000	0.000
77	A	85	LEU	0	-0.039	-0.030	18.874	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.053	0.010	22.016	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	87	PHE	0	0.023	0.013	24.400	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.040	0.007	20.299	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.028	0.013	20.397	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.941	-0.972	21.424	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.151	-0.073	22.574	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	92	GLY	0	0.010	0.012	20.573	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	93	ALA	0	-0.035	-0.007	17.898	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.804	-0.898	12.648	-0.154	-0.154	0.000	0.000	0.000	0.000
87	A	95	GLY	0	-0.027	-0.030	13.468	0.038	0.038	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.028	0.008	14.556	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	97	ARG	1	0.776	0.889	15.019	0.107	0.107	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.062	-0.029	16.462	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.811	-0.900	18.206	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	100	VAL	0	-0.018	-0.006	19.998	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.004	0.007	20.637	0.008	0.008	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.032	-0.034	20.762	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.850	-0.934	23.400	0.075	0.075	0.000	0.000	0.000	0.000
96	A	104	GLY	0	-0.003	0.003	19.936	0.007	0.007	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.001	-0.005	19.753	0.016	0.016	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.055	-0.039	21.429	0.003	0.003	0.000	0.000	0.000	0.000
99	A	107	GLU	-1	-0.662	-0.800	16.747	0.090	0.090	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.000	0.007	16.912	0.011	0.011	0.000	0.000	0.000	0.000
101	A	109	LYS	1	0.903	0.965	17.659	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	110	MET	0	0.021	0.030	17.955	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.044	-0.035	13.510	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	ASN	0	-0.062	-0.030	15.018	0.022	0.022	0.000	0.000	0.000	0.000
105	A	113	ASN	0	-0.028	-0.006	15.679	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	114	PRO	0	0.015	-0.011	17.987	0.006	0.006	0.000	0.000	0.000	0.000
107	A	115	TYR	0	-0.014	-0.010	19.230	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	116	GLY	0	-0.017	0.008	15.254	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.047	-0.006	14.179	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.921	0.952	7.806	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	119	ILE	0	-0.023	-0.009	11.707	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.787	-0.926	11.494	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	LEU	0	-0.018	-0.015	12.078	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	122	ASN	0	0.011	-0.007	13.284	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	123	VAL	0	-0.042	-0.022	10.846	0.034	0.034	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.003	0.001	13.995	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	125	ASN	0	0.029	0.025	17.373	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	126	ASP	-1	-0.788	-0.880	18.085	0.034	0.034	0.000	0.000	0.000	0.000
119	A	127	ILE	0	-0.008	0.000	19.032	0.002	0.002	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.043	-0.026	18.375	0.022	0.022	0.000	0.000	0.000	0.000
121	A	129	TYR	0	-0.043	-0.077	16.307	0.009	0.009	0.000	0.000	0.000	0.000
122	A	130	LEU	0	0.055	0.009	11.285	0.003	0.003	0.000	0.000	0.000	0.000
123	A	131	GLU	-1	-0.896	-0.938	15.238	0.244	0.244	0.000	0.000	0.000	0.000
124	A	132	ASN	0	-0.014	0.007	17.670	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.009	0.008	15.112	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	134	LEU	0	-0.055	-0.048	12.172	0.010	0.010	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.083	-0.020	16.276	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	136	HIS	0	0.024	0.019	19.392	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	137	GLN	0	0.000	-0.022	18.626	0.022	0.022	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.007	0.017	15.242	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	139	ASN	0	0.038	0.026	11.687	0.065	0.065	0.000	0.000	0.000	0.000
132	A	140	LYS	1	0.901	0.923	8.119	-0.720	-0.720	0.000	0.000	0.000	0.000
133	A	141	SER	0	-0.051	-0.020	7.295	0.058	0.058	0.000	0.000	0.000	0.000
134	A	142	ALA	0	-0.012	0.004	7.857	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.023	-0.005	9.141	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	144	ILE	0	-0.009	-0.002	5.931	0.185	0.185	0.000	0.000	0.000	0.000
137	A	145	GLY	0	-0.009	0.001	8.065	-0.141	-0.141	0.000	0.000	0.000	0.000
138	A	146	CYS	0	-0.036	-0.012	9.329	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	147	HIS	0	0.022	0.015	12.019	0.071	0.071	0.000	0.000	0.000	0.000
140	A	148	ASN	0	0.026	0.024	14.677	0.002	0.002	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.019	0.017	17.732	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	150	TYR	0	0.002	-0.010	19.687	0.022	0.022	0.000	0.000	0.000	0.000
143	A	151	PRO	0	0.075	0.040	23.343	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	152	GLN	0	0.020	0.045	26.160	0.005	0.005	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.931	0.958	27.556	0.110	0.110	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.094	-0.076	27.842	0.013	0.013	0.000	0.000	0.000	0.000
147	A	155	THR	0	-0.078	-0.043	26.854	0.007	0.007	0.000	0.000	0.000	0.000
148	A	156	GLY	0	0.044	0.022	22.775	0.003	0.003	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.070	-0.033	17.612	0.015	0.015	0.000	0.000	0.000	0.000
150	A	158	PRO	0	0.010	0.002	21.527	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	159	TYR	0	0.064	0.002	16.609	0.013	0.013	0.000	0.000	0.000	0.000
152	A	160	ASP	-1	-0.864	-0.945	18.973	-0.149	-0.149	0.000	0.000	0.000	0.000
153	A	161	TYR	0	-0.109	-0.074	19.592	0.022	0.022	0.000	0.000	0.000	0.000
154	A	162	PHE	0	0.061	0.024	12.770	0.032	0.032	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.031	0.036	14.269	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.929	0.974	14.793	0.082	0.082	0.000	0.000	0.000	0.000
157	A	165	CYS	0	-0.060	-0.015	15.345	0.045	0.045	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.034	-0.001	10.906	0.064	0.064	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.920	-0.969	10.585	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.783	0.895	12.378	0.021	0.021	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.037	0.000	8.433	0.048	0.048	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.938	0.988	4.463	1.518	1.648	-0.001	-0.005	-0.123	0.000
163	A	171	LYS	1	0.933	0.978	8.387	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	172	HIS	1	0.773	0.872	9.960	-0.390	-0.390	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.007	0.006	6.172	-0.113	-0.113	0.000	0.000	0.000	0.000
166	A	174	ILE	0	-0.071	-0.024	4.378	-0.059	0.180	0.000	-0.039	-0.200	0.000
167	A	175	ARG	1	0.822	0.868	2.834	-1.620	-1.345	3.918	-1.390	-2.803	0.005
168	A	176	SER	0	-0.023	-0.017	4.052	-0.867	-1.414	0.034	0.743	-0.229	0.000
169	A	177	ALA	0	0.029	0.013	6.216	-0.554	-0.554	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.010	0.001	8.965	0.179	0.179	0.000	0.000	0.000	0.000
171	A	179	PHE	0	0.000	0.010	12.327	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.033	-0.015	14.823	0.010	0.010	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.024	-0.012	17.339	0.027	0.027	0.000	0.000	0.000	0.000
174	A	182	SER	0	-0.043	-0.068	20.920	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	183	HIS	0	-0.056	-0.055	22.959	0.030	0.030	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.071	-0.024	26.046	0.018	0.018	0.000	0.000	0.000	0.000
177	A	185	ALA	0	-0.042	-0.015	24.566	0.014	0.014	0.000	0.000	0.000	0.000
178	A	186	ASN	0	-0.017	-0.015	26.627	0.005	0.005	0.000	0.000	0.000	0.000
179	A	187	ILE	0	-0.043	-0.004	26.841	0.012	0.012	0.000	0.000	0.000	0.000
180	A	188	GLY	0	0.030	-0.006	25.269	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	189	PRO	0	-0.007	-0.001	24.285	0.007	0.007	0.000	0.000	0.000	0.000
182	A	190	TRP	0	0.028	0.003	26.002	0.011	0.011	0.000	0.000	0.000	0.000
183	A	191	ASP	-1	-0.883	-0.931	30.112	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.079	-0.038	30.549	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.012	-0.007	26.403	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.852	-0.910	28.433	-0.123	-0.123	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.028	0.018	25.312	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	196	LEU	0	-0.054	-0.030	21.509	0.014	0.014	0.000	0.000	0.000	0.000
189	A	197	CYS	0	-0.024	-0.003	18.781	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.002	-0.023	15.532	0.016	0.016	0.000	0.000	0.000	0.000
191	A	199	LEU	0	-0.017	0.007	16.401	0.035	0.035	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.705	-0.813	19.406	-0.175	-0.175	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.904	-0.967	20.932	-0.271	-0.271	0.000	0.000	0.000	0.000
194	A	202	HIS	0	0.002	-0.004	15.952	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	203	ARG	1	0.757	0.847	21.457	0.173	0.173	0.000	0.000	0.000	0.000
196	A	204	ASN	0	-0.040	-0.025	24.188	0.007	0.007	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.033	0.034	20.994	0.007	0.007	0.000	0.000	0.000	0.000
198	A	206	PRO	0	0.057	0.036	23.029	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.040	0.026	18.959	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	208	GLU	-1	-0.844	-0.951	18.053	-0.406	-0.406	0.000	0.000	0.000	0.000
201	A	209	VAL	0	-0.023	-0.009	17.639	-0.065	-0.065	0.000	0.000	0.000	0.000
202	A	210	GLN	0	0.038	0.017	17.551	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.028	0.015	13.629	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	212	LYS	1	0.789	0.876	13.002	0.295	0.295	0.000	0.000	0.000	0.000
205	A	213	HIS	0	0.000	0.003	14.086	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	214	LEU	0	0.003	0.000	11.210	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	215	TRP	0	0.008	0.003	7.506	0.060	0.060	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.039	-0.016	9.708	-0.149	-0.149	0.000	0.000	0.000	0.000
209	A	217	THR	0	-0.021	-0.016	11.221	0.064	0.064	0.000	0.000	0.000	0.000
210	A	218	GLY	0	-0.023	0.002	8.015	0.118	0.118	0.000	0.000	0.000	0.000
211	A	219	LEU	0	-0.070	-0.041	7.169	-0.116	-0.116	0.000	0.000	0.000	0.000
212	A	220	ILE	0	-0.001	0.021	7.289	0.335	0.335	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.862	-0.925	2.666	-8.496	-4.297	1.318	-2.480	-3.037	-0.030
214	A	222	ASP	-1	-0.754	-0.887	4.449	-1.982	-1.948	-0.001	-0.013	-0.019	0.000
215	A	223	VAL	0	-0.004	-0.002	7.223	0.327	0.327	0.000	0.000	0.000	0.000
216	A	224	ILE	0	-0.028	-0.005	10.812	0.024	0.024	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.019	0.015	13.628	0.041	0.041	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.045	0.022	17.332	0.022	0.022	0.000	0.000	0.000	0.000
219	A	227	ASN	0	0.029	0.043	19.195	0.003	0.003	0.000	0.000	0.000	0.000
220	A	228	ALA	0	-0.014	0.017	21.836	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	229	TYR	0	-0.057	-0.031	24.154	0.025	0.025	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.070	0.018	21.557	0.010	0.010	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.009	-0.012	23.574	0.010	0.010	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.839	-0.928	24.055	-0.269	-0.269	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.900	-0.946	24.182	-0.242	-0.242	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.773	-0.857	21.915	-0.300	-0.300	0.000	0.000	0.000	0.000
227	A	235	LEU	0	-0.010	-0.009	19.418	-0.047	-0.047	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.923	-0.950	19.363	-0.312	-0.312	0.000	0.000	0.000	0.000
229	A	237	LYS	1	0.898	0.946	20.423	0.248	0.248	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.032	-0.021	15.692	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	239	GLY	0	0.011	0.005	15.752	-0.101	-0.101	0.000	0.000	0.000	0.000
232	A	240	ASN	0	-0.063	-0.033	16.873	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.081	-0.012	15.000	0.015	0.015	0.000	0.000	0.000	0.000
234	A	242	ASN	0	-0.025	-0.015	11.805	-0.178	-0.178	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.899	0.943	9.264	1.334	1.334	0.000	0.000	0.000	0.000
236	A	244	TYR	0	-0.016	-0.011	5.146	-0.399	-0.399	0.000	0.000	0.000	0.000
237	A	245	MET	0	-0.063	-0.023	8.618	0.233	0.233	0.000	0.000	0.000	0.000
238	A	246	LEU	0	0.075	0.055	11.920	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	247	GLN	0	0.013	0.002	14.827	0.027	0.027	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.010	0.028	17.940	-0.015	-0.015	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.972	0.986	21.199	0.261	0.261	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.036	-0.018	24.093	0.011	0.011	0.000	0.000	0.000	0.000
243	A	251	HIS	0	0.008	-0.001	27.170	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	252	PHE	0	-0.046	-0.037	29.090	0.005	0.005	0.000	0.000	0.000	0.000
245	A	253	VAL	0	-0.001	0.011	33.207	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.885	-0.946	36.723	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	255	GLU	-1	-0.959	-0.992	39.614	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	256	ALA	0	-0.072	-0.015	34.966	0.003	0.003	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.015	-0.006	37.115	0.000	0.000	0.000	0.000	0.000	0.000
250	A	258	GLU	-1	-0.868	-0.955	35.522	-0.095	-0.095	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.086	-0.039	34.025	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.775	-0.877	32.933	-0.082	-0.082	0.000	0.000	0.000	0.000
253	A	261	LYS	1	1.017	1.023	31.124	0.103	0.103	0.000	0.000	0.000	0.000
254	A	262	ARG	1	0.924	0.980	29.473	0.065	0.065	0.000	0.000	0.000	0.000
255	A	263	ALA	0	-0.024	-0.016	28.231	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	264	THR	0	0.001	-0.023	26.759	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	265	LEU	0	0.006	0.010	25.034	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	266	GLN	0	-0.059	-0.017	24.097	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	267	GLU	-1	-0.901	-0.951	23.720	-0.074	-0.074	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.024	0.004	16.101	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	269	HIS	0	-0.009	0.011	20.192	0.039	0.039	0.000	0.000	0.000	0.000
262	A	270	VAL	0	0.014	-0.003	18.368	-0.019	-0.019	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.832	0.938	19.748	0.167	0.167	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.773	0.870	21.071	0.049	0.049	0.000	0.000	0.000	0.000
265	A	273	GLY	0	0.022	-0.009	21.832	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.870	-0.910	22.681	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.013	-0.002	22.868	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.017	-0.009	26.094	0.009	0.009	0.000	0.000	0.000	0.000
269	A	277	GLU	-1	-0.909	-0.968	27.606	-0.087	-0.087	0.000	0.000	0.000	0.000
270	A	278	TYR	0	0.032	0.002	28.954	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	279	MET	0	-0.001	-0.001	28.482	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.017	0.025	22.806	0.008	0.008	0.000	0.000	0.000	0.000
273	A	281	ARG	1	0.821	0.874	25.599	0.066	0.066	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.030	0.010	24.602	0.005	0.005	0.000	0.000	0.000	0.000
275	A	283	THR	0	-0.029	-0.038	25.629	0.008	0.008	0.000	0.000	0.000	0.000
276	A	284	GLU	-1	-0.897	-0.961	23.880	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	285	VAL	0	0.097	0.064	25.746	0.008	0.008	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.885	0.949	28.088	0.046	0.046	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.790	0.889	27.708	0.029	0.029	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.929	0.968	27.304	0.053	0.053	0.000	0.000	0.000	0.000
281	A	289	TYR	0	0.001	-0.002	29.019	0.003	0.003	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.966	0.990	33.931	0.020	0.020	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.957	-0.978	36.568	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	292	TYR	0	-0.056	-0.023	35.667	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.895	-0.948	38.907	-0.044	-0.044	0.000	0.000	0.000	0.000
286	A	294	PHE	0	-0.031	-0.018	34.571	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	295	PRO	0	0.033	0.017	40.132	0.001	0.001	0.000	0.000	0.000	0.000
288	A	296	VAL	0	-0.001	0.007	42.294	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	297	ARG	1	0.835	0.899	37.430	0.078	0.078	0.000	0.000	0.000	0.000
290	A	298	GLU	-1	-0.908	-0.950	44.391	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	299	SER	0	-0.020	0.005	40.876	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	300	VAL	0	-0.008	-0.005	38.841	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	LEU	0	-0.051	-0.023	39.271	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	GLN	0	0.037	0.034	35.230	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	303	GLU	-1	-0.892	-0.957	34.673	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	304	ARG	1	0.823	0.892	24.930	0.176	0.176	0.000	0.000	0.000	0.000
297	A	305	GLY	0	0.062	0.024	27.974	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	306	GLN	0	0.012	0.022	29.057	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	307	VAL	0	0.022	0.010	27.604	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	308	VAL	0	0.030	0.016	30.195	0.008	0.008	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.010	-0.006	31.523	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	310	GLY	0	-0.023	0.011	33.777	0.004	0.004	0.000	0.000	0.000	0.000
303	A	311	ASN	0	0.058	0.027	36.219	0.005	0.005	0.000	0.000	0.000	0.000
304	A	312	ASN	0	0.009	-0.031	39.306	0.002	0.002	0.000	0.000	0.000	0.000
305	A	313	SER	0	-0.072	-0.018	42.198	0.004	0.004	0.000	0.000	0.000	0.000
306	A	314	PHE	0	0.014	0.003	36.535	0.003	0.003	0.000	0.000	0.000	0.000
307	A	315	GLY	0	0.019	0.010	39.515	0.001	0.001	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.892	0.942	35.170	0.023	0.023	0.000	0.000	0.000	0.000
309	A	317	TYR	0	-0.037	-0.034	34.141	0.002	0.002	0.000	0.000	0.000	0.000
310	A	318	LYS	1	0.935	1.014	35.326	0.035	0.035	0.000	0.000	0.000	0.000
311	A	319	GLY	0	0.005	-0.010	34.173	0.003	0.003	0.000	0.000	0.000	0.000
312	A	320	GLU	-1	-0.859	-0.921	30.168	-0.066	-0.066	0.000	0.000	0.000	0.000
313	A	321	LEU	0	0.028	0.041	26.125	0.002	0.002	0.000	0.000	0.000	0.000
314	A	322	GLN	0	-0.022	-0.031	28.179	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	323	ILE	0	0.064	0.043	23.763	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.024	0.002	27.776	0.003	0.003	0.000	0.000	0.000	0.000
317	A	325	LEU	0	-0.020	-0.006	24.825	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	326	LYS	1	0.939	0.963	28.854	0.082	0.082	0.000	0.000	0.000	0.000
319	A	327	GLU	-1	-0.889	-0.942	32.362	-0.077	-0.077	0.000	0.000	0.000	0.000
320	A	328	MET	0	-0.117	-0.046	33.303	0.007	0.007	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.040	0.017	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.055	0.035	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	ASP	-1	-0.820	-0.897	39.380	-0.050	-0.050	0.000	0.000	0.000	0.000
324	A	332	GLU	-1	-0.839	-0.936	40.849	-0.056	-0.056	0.000	0.000	0.000	0.000
325	A	333	ARG	1	0.774	0.885	40.585	0.046	0.046	0.000	0.000	0.000	0.000
326	A	334	LYS	1	0.774	0.858	34.092	0.076	0.076	0.000	0.000	0.000	0.000
327	A	335	ASN	0	0.032	0.014	37.284	0.004	0.004	0.000	0.000	0.000	0.000
328	A	336	ILE	0	0.038	0.015	34.684	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.052	-0.031	31.785	0.003	0.003	0.000	0.000	0.000	0.000
330	A	338	GLY	0	0.089	0.024	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	339	THR	0	-0.054	-0.009	30.581	0.004	0.004	0.000	0.000	0.000	0.000
332	A	340	ILE	0	-0.036	-0.023	24.373	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	341	ALA	0	-0.010	-0.002	25.952	0.012	0.012	0.000	0.000	0.000	0.000
334	A	342	GLU	-1	-0.904	-0.957	26.781	-0.166	-0.166	0.000	0.000	0.000	0.000
335	A	343	GLU	-1	-0.883	-0.952	25.007	-0.235	-0.235	0.000	0.000	0.000	0.000
336	A	344	GLU	-1	-0.797	-0.906	21.984	-0.377	-0.377	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.004	0.013	22.996	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	346	PHE	0	-0.004	-0.010	19.006	0.005	0.005	0.000	0.000	0.000	0.000
339	A	347	LEU	0	0.014	0.008	17.372	-0.019	-0.019	0.000	0.000	0.000	0.000
340	A	348	LEU	0	-0.042	-0.028	19.264	-0.017	-0.017	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.890	-0.925	20.676	-0.198	-0.198	0.000	0.000	0.000	0.000
342	A	350	TYR	0	-0.020	-0.001	15.096	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	351	VAL	0	-0.049	-0.005	16.129	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.067	0.034	17.203	0.044	0.044	0.000	0.000	0.000	0.000
345	A	353	ALA	0	-0.031	-0.042	18.800	0.006	0.006	0.000	0.000	0.000	0.000
346	A	354	TRP	0	0.006	-0.001	17.293	0.002	0.002	0.000	0.000	0.000	0.000
347	A	355	THR	0	-0.031	0.013	14.423	-0.007	-0.007	0.000	0.000	0.000	0.000
348	A	356	GLN	0	0.004	-0.012	13.630	0.001	0.001	0.000	0.000	0.000	0.000
349	A	357	PHE	0	0.005	0.002	15.159	-0.055	-0.055	0.000	0.000	0.000	0.000
350	A	358	THR	0	0.006	-0.008	17.285	0.041	0.041	0.000	0.000	0.000	0.000
351	A	359	CYS	0	-0.018	-0.002	19.565	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	360	VAL	0	0.007	0.001	20.585	0.009	0.009	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.884	-0.939	23.431	-0.167	-0.167	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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