FMO DATABASE

FMODB ID: 9MM22

Calculation Name: 5EYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P6H9

Base Structure: X-ray

Registration Date: 2023-09-27

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5070251.448224
FMO2-HF: Nuclear repulsion	4927063.494062
FMO2-HF: Total energy	-143187.954162
FMO2-MP2: Total energy	-143602.782353

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:154:ALA)

Summations of interaction energy for fragment #1(A:154: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.
-2.952	0.19	0.925	-2.01	-2.056	0.004

Interaction energy analysis for fragmet #1(A:154:ALA)

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 : 0.031

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	156	TRP	0	0.010	-0.003	3.807	0.597	2.519	-0.030	-1.124	-0.768	0.003
4	A	157	THR	0	0.002	0.005	5.517	-0.680	-0.680	0.000	0.000	0.000	0.000
5	A	158	ALA	0	0.023	-0.018	8.319	-0.218	-0.218	0.000	0.000	0.000	0.000
6	A	159	GLU	-1	-0.844	-0.899	9.168	0.598	0.598	0.000	0.000	0.000	0.000
7	A	160	HIS	0	0.051	0.016	3.764	-1.088	-0.792	0.003	-0.122	-0.176	0.001
8	A	161	TRP	0	-0.074	-0.044	9.322	-0.211	-0.211	0.000	0.000	0.000	0.000
9	A	162	ASP	-1	-0.851	-0.914	12.600	0.370	0.370	0.000	0.000	0.000	0.000
10	A	163	TYR	0	-0.028	-0.020	11.469	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	164	LEU	0	-0.034	-0.024	12.833	-0.080	-0.080	0.000	0.000	0.000	0.000
12	A	165	GLU	-1	-0.841	-0.916	14.440	0.132	0.132	0.000	0.000	0.000	0.000
13	A	166	ARG	1	0.980	1.001	17.023	-0.242	-0.242	0.000	0.000	0.000	0.000
14	A	167	ARG	1	0.878	0.940	16.043	-0.199	-0.199	0.000	0.000	0.000	0.000
15	A	168	MET	0	-0.005	-0.007	17.119	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	169	GLN	0	0.005	0.000	20.169	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	170	ASN	0	-0.044	-0.035	21.167	0.000	0.000	0.000	0.000	0.000	0.000
18	A	171	PHE	0	0.009	0.033	21.682	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	172	CYS	0	0.001	-0.004	23.595	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	173	GLN	0	0.034	0.020	26.340	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	174	THR	0	-0.084	-0.048	25.654	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	175	TYR	0	-0.060	-0.041	25.373	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	176	SER	0	-0.008	0.009	29.722	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	177	LEU	0	-0.066	-0.023	27.623	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	178	ASP	-1	-0.761	-0.880	29.278	0.072	0.072	0.000	0.000	0.000	0.000
26	A	179	HIS	0	0.003	-0.036	23.785	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	180	THR	0	-0.006	-0.020	26.534	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	181	GLN	0	0.075	0.044	29.222	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	182	VAL	0	-0.013	0.001	22.714	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	183	ALA	0	0.006	-0.012	24.777	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	184	ASP	-1	-0.918	-0.928	25.801	0.019	0.019	0.000	0.000	0.000	0.000
32	A	185	SER	0	0.020	0.004	25.932	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	186	LEU	0	-0.136	-0.059	20.784	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	187	HIS	0	0.002	-0.013	24.037	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	188	GLU	-1	-0.775	-0.845	26.770	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	189	LYS	1	0.894	0.938	25.015	0.040	0.040	0.000	0.000	0.000	0.000
37	A	190	ARG	1	0.818	0.890	24.079	0.033	0.033	0.000	0.000	0.000	0.000
38	A	191	LEU	0	0.009	0.011	20.666	0.004	0.004	0.000	0.000	0.000	0.000
39	A	192	HIS	0	0.036	0.000	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	193	GLY	0	0.037	0.020	26.609	0.005	0.005	0.000	0.000	0.000	0.000
41	A	194	PRO	0	0.073	0.041	25.621	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	195	LEU	0	0.089	0.040	21.322	0.001	0.001	0.000	0.000	0.000	0.000
43	A	196	SER	0	-0.063	-0.029	21.216	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	197	SER	0	-0.033	-0.035	20.968	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	198	LEU	0	0.034	0.032	18.296	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	199	VAL	0	-0.007	-0.009	15.976	0.001	0.001	0.000	0.000	0.000	0.000
47	A	200	LYS	1	0.922	0.948	15.607	0.025	0.025	0.000	0.000	0.000	0.000
48	A	201	LEU	0	0.062	0.056	15.369	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	202	LEU	0	0.020	0.008	12.768	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	203	VAL	0	-0.075	-0.056	11.347	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	204	GLN	0	-0.019	0.002	11.091	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	205	GLU	-1	-0.891	-0.951	11.664	0.034	0.034	0.000	0.000	0.000	0.000
53	A	206	MET	0	-0.091	-0.033	7.332	0.124	0.124	0.000	0.000	0.000	0.000
54	A	207	PRO	0	0.077	0.031	7.131	-0.143	-0.143	0.000	0.000	0.000	0.000
55	A	208	SER	0	-0.079	-0.026	2.195	-0.704	-0.173	0.946	-0.629	-0.848	0.001
56	A	209	PHE	0	-0.021	-0.018	3.727	-1.039	-0.646	0.006	-0.135	-0.264	-0.001
57	A	210	THR	0	0.036	0.019	6.743	0.114	0.114	0.000	0.000	0.000	0.000
58	A	211	ARG	1	1.086	1.032	10.464	0.128	0.128	0.000	0.000	0.000	0.000
59	A	212	ARG	1	0.932	0.971	13.393	0.126	0.126	0.000	0.000	0.000	0.000
60	A	213	THR	0	-0.018	-0.027	8.673	0.078	0.078	0.000	0.000	0.000	0.000
61	A	214	ILE	0	0.082	0.056	9.496	0.059	0.059	0.000	0.000	0.000	0.000
62	A	215	LEU	0	-0.008	-0.003	11.771	0.043	0.043	0.000	0.000	0.000	0.000
63	A	216	ARG	1	0.860	0.948	13.880	0.116	0.116	0.000	0.000	0.000	0.000
64	A	217	HIS	1	0.900	0.955	10.094	-0.204	-0.204	0.000	0.000	0.000	0.000
65	A	218	LEU	0	0.019	0.017	13.972	0.020	0.020	0.000	0.000	0.000	0.000
66	A	219	ARG	1	0.840	0.907	16.268	0.005	0.005	0.000	0.000	0.000	0.000
67	A	220	ALA	0	-0.024	-0.007	16.559	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	221	LEU	0	-0.063	-0.021	16.623	0.013	0.013	0.000	0.000	0.000	0.000
69	A	222	TYR	0	0.032	0.057	18.700	0.004	0.004	0.000	0.000	0.000	0.000
70	A	223	ASN	0	-0.016	-0.030	21.211	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	224	ILE	0	0.019	0.017	22.269	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	225	PRO	0	0.047	0.029	23.094	0.000	0.000	0.000	0.000	0.000	0.000
73	A	226	GLY	0	0.009	0.005	23.757	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	227	TYR	0	-0.121	-0.074	18.187	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	228	GLU	-1	-0.719	-0.866	18.890	0.057	0.057	0.000	0.000	0.000	0.000
76	A	229	LYS	1	0.899	0.975	17.282	0.039	0.039	0.000	0.000	0.000	0.000
77	A	230	TYR	0	-0.084	-0.052	13.924	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	231	SER	0	0.027	-0.005	14.571	0.040	0.040	0.000	0.000	0.000	0.000
79	A	232	ARG	1	0.976	0.999	14.941	-0.346	-0.346	0.000	0.000	0.000	0.000
80	A	233	LYS	1	0.966	0.989	15.304	-0.199	-0.199	0.000	0.000	0.000	0.000
81	A	234	ASN	0	0.045	0.024	15.507	0.071	0.071	0.000	0.000	0.000	0.000
82	A	235	SER	0	0.007	-0.007	16.979	0.029	0.029	0.000	0.000	0.000	0.000
83	A	236	SER	0	0.015	0.000	17.253	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	237	GLY	0	0.100	0.064	19.423	0.006	0.006	0.000	0.000	0.000	0.000
85	A	238	ARG	1	0.888	0.922	19.662	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	239	GLY	0	0.025	0.025	16.588	0.005	0.005	0.000	0.000	0.000	0.000
87	A	240	ASP	-1	-0.889	-0.936	12.132	0.115	0.115	0.000	0.000	0.000	0.000
88	A	241	PHE	0	-0.039	-0.028	11.591	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	242	GLY	0	-0.007	0.007	12.169	0.055	0.055	0.000	0.000	0.000	0.000
90	A	243	VAL	0	0.012	-0.026	11.541	0.031	0.031	0.000	0.000	0.000	0.000
91	A	244	GLN	0	0.038	0.020	13.191	0.050	0.050	0.000	0.000	0.000	0.000
92	A	245	GLU	-1	-0.746	-0.853	14.736	0.223	0.223	0.000	0.000	0.000	0.000
93	A	246	THR	0	-0.046	-0.029	9.811	0.030	0.030	0.000	0.000	0.000	0.000
94	A	247	ALA	0	0.045	0.031	12.456	0.018	0.018	0.000	0.000	0.000	0.000
95	A	248	ILE	0	0.024	0.013	14.402	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	249	ILE	0	-0.046	-0.026	13.240	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	250	SER	0	-0.009	-0.005	12.085	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	251	GLN	0	0.004	0.017	14.008	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	252	GLU	-1	-0.877	-0.960	17.606	0.146	0.146	0.000	0.000	0.000	0.000
100	A	253	VAL	0	-0.046	-0.025	14.603	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	254	HIS	0	0.039	0.025	16.562	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	255	ASN	0	0.036	0.005	18.067	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	256	PHE	0	-0.047	-0.037	20.325	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	257	ILE	0	-0.065	-0.028	17.392	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	258	MET	0	0.002	0.016	20.823	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	259	ASP	-1	-0.857	-0.903	23.177	0.081	0.081	0.000	0.000	0.000	0.000
107	A	260	GLN	0	-0.092	-0.063	24.657	0.000	0.000	0.000	0.000	0.000	0.000
108	A	261	GLY	0	-0.007	0.010	25.379	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	262	TRP	0	-0.053	-0.033	21.379	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	263	SER	0	0.072	0.033	19.113	0.009	0.009	0.000	0.000	0.000	0.000
111	A	264	GLU	-1	-0.847	-0.947	11.546	0.316	0.316	0.000	0.000	0.000	0.000
112	A	265	TYR	0	0.075	0.036	15.320	0.002	0.002	0.000	0.000	0.000	0.000
113	A	266	GLN	0	0.013	0.011	16.784	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	267	PHE	0	0.024	0.022	15.018	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	268	CYS	0	-0.003	0.007	13.741	0.002	0.002	0.000	0.000	0.000	0.000
116	A	269	ASN	0	-0.065	-0.065	16.245	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	270	GLN	0	0.009	0.002	19.322	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	271	ILE	0	-0.040	0.001	16.661	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	272	TRP	0	-0.093	-0.050	14.135	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	273	ALA	0	0.045	0.060	19.592	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	274	GLY	0	-0.047	-0.030	22.802	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	275	LYS	1	0.887	0.938	24.657	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	276	CYS	0	0.028	0.040	23.165	0.000	0.000	0.000	0.000	0.000	0.000
124	A	277	PRO	0	0.141	0.073	24.393	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	278	LYS	1	0.970	0.970	26.805	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	279	THR	0	0.061	0.024	25.782	0.002	0.002	0.000	0.000	0.000	0.000
127	A	280	ILE	0	0.078	0.044	20.922	0.008	0.008	0.000	0.000	0.000	0.000
128	A	281	ARG	1	0.830	0.903	23.472	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	282	MET	0	-0.030	-0.016	25.855	0.000	0.000	0.000	0.000	0.000	0.000
130	A	283	PHE	0	0.055	0.033	17.546	0.000	0.000	0.000	0.000	0.000	0.000
131	A	284	TYR	0	0.019	-0.005	18.013	0.002	0.002	0.000	0.000	0.000	0.000
132	A	285	SER	0	-0.014	0.000	22.568	0.005	0.005	0.000	0.000	0.000	0.000
133	A	286	ASN	0	-0.017	-0.029	24.973	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	287	LEU	0	0.057	0.043	17.258	0.003	0.003	0.000	0.000	0.000	0.000
135	A	288	TYR	0	-0.019	-0.034	20.534	0.001	0.001	0.000	0.000	0.000	0.000
136	A	289	LYS	1	0.907	0.969	23.239	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	290	LYS	1	0.875	0.958	22.123	-0.154	-0.154	0.000	0.000	0.000	0.000
138	A	291	LEU	0	-0.036	-0.021	17.388	0.018	0.018	0.000	0.000	0.000	0.000
139	A	292	SER	0	0.045	0.027	21.946	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	293	HIS	0	-0.024	0.000	19.522	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	294	ARG	1	0.699	0.828	16.209	-0.203	-0.203	0.000	0.000	0.000	0.000
142	A	295	ASP	-1	-0.869	-0.947	21.987	0.070	0.070	0.000	0.000	0.000	0.000
143	A	296	ALA	0	0.089	0.035	21.234	0.011	0.011	0.000	0.000	0.000	0.000
144	A	297	LYS	1	0.931	0.975	21.234	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	298	SER	0	-0.030	-0.010	17.060	0.005	0.005	0.000	0.000	0.000	0.000
146	A	299	ILE	0	0.043	0.020	16.576	0.012	0.012	0.000	0.000	0.000	0.000
147	A	300	TYR	0	-0.030	-0.007	16.439	0.009	0.009	0.000	0.000	0.000	0.000
148	A	301	HIS	0	-0.029	-0.027	15.691	0.000	0.000	0.000	0.000	0.000	0.000
149	A	302	HIS	0	-0.046	-0.010	9.947	0.031	0.031	0.000	0.000	0.000	0.000
150	A	303	VAL	0	0.059	0.032	11.793	0.023	0.023	0.000	0.000	0.000	0.000
151	A	304	ARG	1	0.935	0.985	12.905	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	305	ARG	1	0.932	0.962	8.882	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	306	ALA	0	-0.024	-0.008	8.159	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	307	TYR	0	0.059	0.028	9.007	0.038	0.038	0.000	0.000	0.000	0.000
155	A	308	ASN	0	-0.062	-0.045	9.098	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	309	PRO	0	0.007	0.004	12.410	0.000	0.000	0.000	0.000	0.000	0.000
157	A	310	PHE	0	-0.064	-0.040	12.671	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	311	GLU	-1	-0.837	-0.908	10.414	-0.377	-0.377	0.000	0.000	0.000	0.000
159	A	312	ASP	-1	-0.984	-0.983	5.234	-0.571	-0.571	0.000	0.000	0.000	0.000
160	A	313	ARG	1	0.900	0.944	6.880	0.161	0.161	0.000	0.000	0.000	0.000
161	A	314	CYS	0	-0.034	-0.027	7.659	0.080	0.080	0.000	0.000	0.000	0.000
162	A	315	VAL	0	-0.002	-0.010	9.189	0.075	0.075	0.000	0.000	0.000	0.000
163	A	316	TRP	0	0.018	0.006	12.309	0.035	0.035	0.000	0.000	0.000	0.000
164	A	317	SER	0	0.040	0.025	15.395	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	318	LYS	1	0.996	0.982	18.746	0.170	0.170	0.000	0.000	0.000	0.000
166	A	319	GLU	-1	-0.823	-0.919	22.133	-0.142	-0.142	0.000	0.000	0.000	0.000
167	A	320	GLU	-1	-0.779	-0.855	16.320	-0.215	-0.215	0.000	0.000	0.000	0.000
168	A	321	ASP	-1	-0.841	-0.946	18.618	-0.184	-0.184	0.000	0.000	0.000	0.000
169	A	322	GLU	-1	-0.836	-0.897	20.786	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	323	GLU	-1	-0.932	-0.980	22.279	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	324	LEU	0	-0.033	-0.019	18.701	0.009	0.009	0.000	0.000	0.000	0.000
172	A	325	ARG	1	0.821	0.880	22.207	0.091	0.091	0.000	0.000	0.000	0.000
173	A	326	LYS	1	0.969	0.985	25.076	0.091	0.091	0.000	0.000	0.000	0.000
174	A	327	ASN	0	0.073	0.037	23.410	0.013	0.013	0.000	0.000	0.000	0.000
175	A	328	VAL	0	-0.094	-0.039	23.575	0.007	0.007	0.000	0.000	0.000	0.000
176	A	329	VAL	0	-0.083	-0.044	26.342	0.005	0.005	0.000	0.000	0.000	0.000
177	A	330	GLU	-1	-0.892	-0.923	29.238	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	331	HIS	0	-0.050	-0.040	27.055	0.003	0.003	0.000	0.000	0.000	0.000
179	A	332	GLY	0	0.073	0.049	28.510	0.005	0.005	0.000	0.000	0.000	0.000
180	A	333	LYS	1	0.883	0.933	24.890	0.049	0.049	0.000	0.000	0.000	0.000
181	A	334	CYS	0	-0.015	-0.008	24.813	0.006	0.006	0.000	0.000	0.000	0.000
182	A	335	TRP	0	0.075	0.014	19.168	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	336	THR	0	0.012	0.003	19.885	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	337	LYS	1	0.950	0.982	21.235	0.034	0.034	0.000	0.000	0.000	0.000
185	A	338	ILE	0	0.016	0.008	20.602	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	339	GLY	0	0.046	0.009	18.383	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	340	ARG	1	0.841	0.904	18.564	0.010	0.010	0.000	0.000	0.000	0.000
188	A	341	LYS	1	0.883	0.963	20.660	0.051	0.051	0.000	0.000	0.000	0.000
189	A	342	MET	0	-0.003	0.015	18.752	0.002	0.002	0.000	0.000	0.000	0.000
190	A	343	ALA	0	0.038	0.038	16.782	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	344	ARG	1	0.827	0.892	11.518	0.257	0.257	0.000	0.000	0.000	0.000
192	A	345	MET	0	0.032	0.021	9.060	0.047	0.047	0.000	0.000	0.000	0.000
193	A	346	PRO	0	0.009	0.001	13.759	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	347	ASN	0	-0.064	-0.046	12.357	0.026	0.026	0.000	0.000	0.000	0.000
195	A	348	ASP	-1	-0.798	-0.896	10.351	-0.253	-0.253	0.000	0.000	0.000	0.000
196	A	349	CYS	0	-0.049	-0.001	13.140	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	350	ARG	1	0.834	0.919	16.204	0.092	0.092	0.000	0.000	0.000	0.000
198	A	351	ASP	-1	-0.841	-0.923	13.122	-0.141	-0.141	0.000	0.000	0.000	0.000
199	A	352	ARG	1	0.893	0.960	14.737	0.235	0.235	0.000	0.000	0.000	0.000
200	A	353	TRP	0	0.080	0.043	16.693	0.009	0.009	0.000	0.000	0.000	0.000
201	A	354	ARG	1	0.821	0.908	16.763	0.108	0.108	0.000	0.000	0.000	0.000
202	A	355	ASP	-1	-0.830	-0.924	16.913	-0.132	-0.132	0.000	0.000	0.000	0.000
203	A	356	VAL	0	-0.049	-0.021	17.108	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	357	VAL	0	0.030	0.007	19.743	0.010	0.010	0.000	0.000	0.000	0.000
205	A	358	ARG	1	0.880	0.951	22.267	0.079	0.079	0.000	0.000	0.000	0.000
206	A	359	PHE	0	-0.037	-0.014	22.656	0.006	0.006	0.000	0.000	0.000	0.000
207	A	360	GLY	0	0.004	0.009	25.371	0.006	0.006	0.000	0.000	0.000	0.000
208	A	361	ASP	-1	-0.858	-0.922	26.096	-0.087	-0.087	0.000	0.000	0.000	0.000
209	A	362	LYS	1	0.898	0.949	28.679	0.074	0.074	0.000	0.000	0.000	0.000
210	A	363	LEU	0	-0.074	-0.022	22.021	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	364	LYS	1	0.929	0.980	26.619	0.071	0.071	0.000	0.000	0.000	0.000
212	A	365	ARG	1	0.877	0.914	19.720	0.145	0.145	0.000	0.000	0.000	0.000
213	A	366	ASN	0	0.044	0.027	25.167	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	367	ALA	0	0.045	0.032	27.920	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	368	TRP	0	-0.033	-0.029	26.796	0.001	0.001	0.000	0.000	0.000	0.000
216	A	369	SER	0	0.023	0.024	31.473	0.002	0.002	0.000	0.000	0.000	0.000
217	A	370	LEU	0	0.129	0.054	35.163	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	371	GLU	-1	-0.852	-0.887	37.780	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	372	GLU	-1	-0.736	-0.856	30.709	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	373	GLU	-1	-0.839	-0.959	32.776	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	374	THR	0	0.027	-0.022	34.488	0.002	0.002	0.000	0.000	0.000	0.000
222	A	375	GLN	0	0.007	0.009	35.086	0.003	0.003	0.000	0.000	0.000	0.000
223	A	376	LEU	0	-0.072	-0.039	29.696	0.000	0.000	0.000	0.000	0.000	0.000
224	A	377	LEU	0	-0.003	-0.020	33.543	0.001	0.001	0.000	0.000	0.000	0.000
225	A	378	GLN	0	-0.031	-0.015	36.024	0.004	0.004	0.000	0.000	0.000	0.000
226	A	379	ILE	0	0.011	0.006	31.738	0.001	0.001	0.000	0.000	0.000	0.000
227	A	380	VAL	0	-0.082	-0.045	31.823	0.000	0.000	0.000	0.000	0.000	0.000
228	A	381	ALA	0	-0.026	-0.002	34.424	0.002	0.002	0.000	0.000	0.000	0.000
229	A	382	GLU	-1	-0.960	-0.957	37.234	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	383	LEU	0	-0.065	-0.026	32.206	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	391	SER	0	-0.043	-0.043	28.189	0.002	0.002	0.000	0.000	0.000	0.000
232	A	392	ASP	-1	-0.884	-0.909	29.170	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	393	ILE	0	0.053	0.017	28.686	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	394	ASN	0	0.001	0.003	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	395	TRP	0	0.099	0.016	23.912	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	396	THR	0	-0.079	-0.055	23.157	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	397	LEU	0	0.028	0.011	25.006	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	398	VAL	0	0.031	0.025	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	399	ALA	0	0.000	-0.010	25.420	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	400	GLN	0	-0.095	-0.033	27.342	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	401	MET	0	0.000	0.000	28.989	0.001	0.001	0.000	0.000	0.000	0.000
242	A	402	LEU	0	0.004	0.028	29.212	0.000	0.000	0.000	0.000	0.000	0.000
243	A	403	GLY	0	0.013	0.001	29.663	0.000	0.000	0.000	0.000	0.000	0.000
244	A	404	THR	0	-0.003	-0.035	29.153	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	405	ARG	1	0.743	0.866	25.781	0.082	0.082	0.000	0.000	0.000	0.000
246	A	406	THR	0	0.054	0.025	20.436	0.007	0.007	0.000	0.000	0.000	0.000
247	A	407	ARG	1	0.946	0.961	16.504	0.118	0.118	0.000	0.000	0.000	0.000
248	A	408	LEU	0	-0.042	-0.027	16.448	0.007	0.007	0.000	0.000	0.000	0.000
249	A	409	GLN	0	0.020	0.015	20.973	0.006	0.006	0.000	0.000	0.000	0.000
250	A	410	CYS	0	0.024	0.034	23.292	0.006	0.006	0.000	0.000	0.000	0.000
251	A	411	ARG	1	0.938	0.982	21.241	0.069	0.069	0.000	0.000	0.000	0.000
252	A	412	TYR	0	-0.050	-0.026	22.472	0.005	0.005	0.000	0.000	0.000	0.000
253	A	413	LYS	1	0.836	0.919	24.551	0.072	0.072	0.000	0.000	0.000	0.000
254	A	414	PHE	0	0.104	0.043	27.852	0.003	0.003	0.000	0.000	0.000	0.000
255	A	415	GLN	0	-0.031	0.015	24.105	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	416	GLN	0	-0.028	0.000	25.758	0.008	0.008	0.000	0.000	0.000	0.000
257	A	417	LEU	0	-0.033	-0.019	29.759	0.003	0.003	0.000	0.000	0.000	0.000
258	A	418	THR	0	-0.017	-0.030	31.743	0.003	0.003	0.000	0.000	0.000	0.000
259	A	419	LYS	1	0.852	0.946	29.132	0.052	0.052	0.000	0.000	0.000	0.000
260	A	420	ALA	0	0.031	0.008	32.993	0.001	0.001	0.000	0.000	0.000	0.000
261	A	421	ALA	0	0.020	0.007	35.738	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	422	SER	0	-0.024	-0.003	38.167	0.002	0.002	0.000	0.000	0.000	0.000
263	A	423	LYS	1	0.896	0.918	41.536	0.011	0.011	0.000	0.000	0.000	0.000
264	A	424	PHE	0	0.030	0.008	40.894	0.000	0.000	0.000	0.000	0.000	0.000
265	A	425	GLU	-1	-0.811	-0.877	45.913	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	426	LEU	0	0.028	0.007	49.673	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	427	GLN	0	0.072	0.029	51.896	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	428	GLU	-1	-0.829	-0.897	46.396	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	429	ASN	0	0.040	0.012	47.157	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	430	VAL	0	-0.005	0.017	48.654	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	431	TRP	0	0.035	0.018	43.136	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	432	LEU	0	-0.033	-0.016	42.627	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	433	LEU	0	0.015	-0.008	46.398	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	434	GLU	-1	-0.782	-0.892	48.673	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	435	ARG	1	0.806	0.883	45.515	0.025	0.025	0.000	0.000	0.000	0.000
276	A	436	ILE	0	-0.075	-0.040	43.677	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	437	TYR	0	0.021	-0.001	46.451	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	438	ASP	-1	-0.824	-0.901	48.788	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	439	SER	0	-0.105	-0.050	44.623	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	440	LEU	0	-0.070	-0.033	46.586	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	441	LEU	0	0.000	0.014	48.678	0.000	0.000	0.000	0.000	0.000	0.000
282	A	442	ASN	0	-0.018	0.005	49.476	0.000	0.000	0.000	0.000	0.000	0.000
283	A	443	ASN	0	-0.089	-0.040	45.354	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	444	GLY	0	0.069	0.035	46.784	0.001	0.001	0.000	0.000	0.000	0.000
285	A	445	GLY	0	0.071	0.036	47.061	0.000	0.000	0.000	0.000	0.000	0.000
286	A	446	LYS	1	0.814	0.903	40.558	0.045	0.045	0.000	0.000	0.000	0.000
287	A	447	ILE	0	0.041	0.012	41.461	0.001	0.001	0.000	0.000	0.000	0.000
288	A	448	HIS	0	-0.024	-0.007	40.055	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	449	TRP	0	0.068	0.015	37.100	0.001	0.001	0.000	0.000	0.000	0.000
290	A	450	GLU	-1	-0.921	-0.962	35.892	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	451	ASN	0	-0.014	-0.021	37.997	0.000	0.000	0.000	0.000	0.000	0.000
292	A	452	ILE	0	0.054	0.035	40.553	0.002	0.002	0.000	0.000	0.000	0.000
293	A	453	VAL	0	0.026	-0.001	35.041	0.001	0.001	0.000	0.000	0.000	0.000
294	A	454	LYS	1	0.874	0.963	38.464	0.033	0.033	0.000	0.000	0.000	0.000
295	A	455	GLU	-1	-0.845	-0.917	39.604	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	456	ALA	0	0.008	0.020	39.671	0.002	0.002	0.000	0.000	0.000	0.000
297	A	457	ASN	0	-0.057	-0.028	38.549	0.000	0.000	0.000	0.000	0.000	0.000
298	A	458	GLY	0	-0.010	-0.009	36.140	0.002	0.002	0.000	0.000	0.000	0.000
299	A	459	ARG	1	0.796	0.899	37.029	0.020	0.020	0.000	0.000	0.000	0.000
300	A	460	TRP	0	0.019	0.000	37.226	0.000	0.000	0.000	0.000	0.000	0.000
301	A	461	THR	0	-0.040	-0.016	31.914	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	462	ARG	1	1.016	0.997	32.572	0.059	0.059	0.000	0.000	0.000	0.000
303	A	463	ASP	-1	-0.856	-0.944	30.122	-0.061	-0.061	0.000	0.000	0.000	0.000
304	A	464	GLN	0	-0.007	-0.004	33.673	0.001	0.001	0.000	0.000	0.000	0.000
305	A	465	MET	0	0.001	0.021	36.105	0.002	0.002	0.000	0.000	0.000	0.000
306	A	466	LEU	0	-0.037	-0.015	34.757	0.001	0.001	0.000	0.000	0.000	0.000
307	A	467	PHE	0	-0.007	-0.004	36.216	0.001	0.001	0.000	0.000	0.000	0.000
308	A	468	GLN	0	-0.002	0.001	38.110	0.001	0.001	0.000	0.000	0.000	0.000
309	A	469	PHE	0	0.002	-0.013	41.212	0.001	0.001	0.000	0.000	0.000	0.000
310	A	470	ILE	0	-0.038	-0.017	38.599	0.001	0.001	0.000	0.000	0.000	0.000
311	A	471	ASN	0	0.001	-0.012	40.924	0.000	0.000	0.000	0.000	0.000	0.000
312	A	472	LEU	0	-0.003	0.006	43.805	0.001	0.001	0.000	0.000	0.000	0.000
313	A	473	LYS	1	0.894	0.956	43.992	0.032	0.032	0.000	0.000	0.000	0.000
314	A	474	LYS	1	0.940	0.983	43.289	0.025	0.025	0.000	0.000	0.000	0.000
315	A	475	MET	0	-0.039	-0.015	45.971	0.001	0.001	0.000	0.000	0.000	0.000
316	A	476	ILE	0	-0.018	-0.001	49.585	0.001	0.001	0.000	0.000	0.000	0.000
317	A	477	PRO	0	0.092	0.031	52.000	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	478	SER	0	0.028	0.014	54.138	0.000	0.000	0.000	0.000	0.000	0.000
319	A	479	TYR	0	-0.082	-0.072	49.000	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	480	ASP	-1	-0.906	-0.932	51.454	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	481	ASN	0	-0.069	-0.022	53.621	0.000	0.000	0.000	0.000	0.000	0.000
322	A	482	LEU	0	-0.034	-0.015	55.290	0.000	0.000	0.000	0.000	0.000	0.000
323	A	483	PRO	0	0.040	0.019	52.691	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	484	LEU	0	-0.005	-0.003	46.090	0.000	0.000	0.000	0.000	0.000	0.000
325	A	485	LEU	0	0.001	0.016	50.306	0.000	0.000	0.000	0.000	0.000	0.000
326	A	486	GLU	-1	-0.810	-0.933	52.218	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	487	ALA	0	0.010	0.019	52.152	0.001	0.001	0.000	0.000	0.000	0.000
328	A	488	THR	0	-0.018	-0.016	49.748	0.000	0.000	0.000	0.000	0.000	0.000
329	A	489	LYS	1	0.818	0.894	52.032	0.019	0.019	0.000	0.000	0.000	0.000
330	A	490	SER	0	-0.003	-0.003	55.247	0.001	0.001	0.000	0.000	0.000	0.000
331	A	491	ALA	0	0.012	0.005	52.402	0.001	0.001	0.000	0.000	0.000	0.000
332	A	492	ILE	0	-0.074	-0.032	51.926	0.001	0.001	0.000	0.000	0.000	0.000
333	A	493	ASP	-1	-0.812	-0.894	54.785	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	494	ASP	-1	-0.862	-0.934	57.082	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	495	PHE	0	-0.062	-0.049	50.712	0.001	0.001	0.000	0.000	0.000	0.000
336	A	496	LYS	1	0.790	0.883	55.824	0.018	0.018	0.000	0.000	0.000	0.000
337	A	497	VAL	0	0.000	0.016	58.764	0.001	0.001	0.000	0.000	0.000	0.000
338	A	498	VAL	0	-0.018	-0.005	57.240	0.001	0.001	0.000	0.000	0.000	0.000
339	A	499	LEU	0	-0.068	-0.020	55.659	0.001	0.001	0.000	0.000	0.000	0.000
340	A	500	SER	0	-0.031	-0.010	60.039	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:154:ALA)