FMO DATABASE

FMODB ID: 7MMZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5079506.456206
FMO2-HF: Nuclear repulsion	4936316.216548
FMO2-HF: Total energy	-143190.239657
FMO2-MP2: Total energy	-143605.079015

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.
-2.613	-0.561	3.258	-2.731	-2.578	-0.001

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 : 0.043 / q_NPA : 0.021

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	0.001	-0.004	3.892	1.215	2.650	-0.016	-0.820	-0.598	0.002
4	A	157	THR	0	0.015	-0.011	5.409	-0.692	-0.692	0.000	0.000	0.000	0.000
5	A	158	ALA	0	0.015	-0.002	8.122	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	159	GLU	-1	-0.822	-0.901	9.538	0.706	0.706	0.000	0.000	0.000	0.000
7	A	160	HIS	0	0.064	0.040	4.783	-0.633	-0.537	-0.001	-0.009	-0.085	0.000
8	A	161	TRP	0	-0.053	-0.024	9.548	-0.231	-0.231	0.000	0.000	0.000	0.000
9	A	162	ASP	-1	-0.771	-0.851	12.937	0.390	0.390	0.000	0.000	0.000	0.000
10	A	163	TYR	0	-0.042	-0.051	11.914	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	164	LEU	0	-0.026	-0.010	12.764	-0.081	-0.081	0.000	0.000	0.000	0.000
12	A	165	GLU	-1	-0.796	-0.886	14.508	0.142	0.142	0.000	0.000	0.000	0.000
13	A	166	ARG	1	0.974	1.000	17.319	-0.339	-0.339	0.000	0.000	0.000	0.000
14	A	167	ARG	1	0.817	0.900	16.169	-0.285	-0.285	0.000	0.000	0.000	0.000
15	A	168	MET	0	-0.013	-0.006	17.069	-0.043	-0.043	0.000	0.000	0.000	0.000
16	A	169	GLN	0	0.014	-0.005	20.177	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	170	ASN	0	-0.051	-0.031	20.725	0.001	0.001	0.000	0.000	0.000	0.000
18	A	171	PHE	0	0.010	0.017	21.686	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	172	CYS	0	-0.012	-0.015	23.581	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	173	GLN	0	0.041	0.021	26.207	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	174	THR	0	-0.089	-0.050	25.618	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	175	TYR	0	-0.048	-0.040	24.892	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	176	SER	0	-0.020	0.008	29.544	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	177	LEU	0	-0.054	-0.016	27.489	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	178	ASP	-1	-0.731	-0.848	28.771	0.088	0.088	0.000	0.000	0.000	0.000
26	A	179	HIS	0	-0.003	-0.026	22.358	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	180	THR	0	-0.053	-0.058	26.198	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	181	GLN	0	0.073	0.044	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	182	VAL	0	-0.013	0.007	22.521	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	183	ALA	0	0.011	-0.009	24.323	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	184	ASP	-1	-0.926	-0.938	25.359	0.024	0.024	0.000	0.000	0.000	0.000
32	A	185	SER	0	-0.012	-0.024	25.595	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	186	LEU	0	-0.094	-0.044	20.169	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	187	HIS	0	-0.012	-0.020	23.572	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	188	GLU	-1	-0.737	-0.823	26.299	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	189	LYS	1	0.936	0.972	24.474	0.046	0.046	0.000	0.000	0.000	0.000
37	A	190	ARG	1	0.841	0.914	23.441	0.024	0.024	0.000	0.000	0.000	0.000
38	A	191	LEU	0	0.046	0.024	20.220	0.006	0.006	0.000	0.000	0.000	0.000
39	A	192	HIS	0	0.021	-0.012	24.326	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	193	GLY	0	0.051	0.021	25.964	0.007	0.007	0.000	0.000	0.000	0.000
41	A	194	PRO	0	0.044	0.035	25.507	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	195	LEU	0	0.087	0.045	21.119	0.006	0.006	0.000	0.000	0.000	0.000
43	A	196	SER	0	-0.038	-0.032	21.094	0.000	0.000	0.000	0.000	0.000	0.000
44	A	197	SER	0	-0.052	-0.045	20.620	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	198	LEU	0	0.055	0.054	18.207	0.001	0.001	0.000	0.000	0.000	0.000
46	A	199	VAL	0	-0.003	-0.013	15.724	0.011	0.011	0.000	0.000	0.000	0.000
47	A	200	LYS	1	0.840	0.915	15.584	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	201	LEU	0	0.055	0.042	15.883	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	202	LEU	0	0.019	-0.003	12.831	0.015	0.015	0.000	0.000	0.000	0.000
50	A	203	VAL	0	-0.062	-0.042	11.190	0.025	0.025	0.000	0.000	0.000	0.000
51	A	204	GLN	0	-0.018	0.001	10.899	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	205	GLU	-1	-0.778	-0.847	11.777	0.248	0.248	0.000	0.000	0.000	0.000
53	A	206	MET	0	-0.057	-0.017	7.132	0.221	0.221	0.000	0.000	0.000	0.000
54	A	207	PRO	0	0.069	0.024	7.069	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	208	SER	0	-0.045	-0.009	1.863	-1.945	-2.134	3.246	-1.608	-1.449	-0.001
56	A	209	PHE	0	-0.048	-0.020	3.357	-1.614	-0.904	0.029	-0.294	-0.446	-0.002
57	A	210	THR	0	0.065	0.032	6.242	0.180	0.180	0.000	0.000	0.000	0.000
58	A	211	ARG	1	1.017	1.014	9.886	0.108	0.108	0.000	0.000	0.000	0.000
59	A	212	ARG	1	0.927	0.956	12.870	0.138	0.138	0.000	0.000	0.000	0.000
60	A	213	THR	0	-0.039	-0.036	8.146	0.071	0.071	0.000	0.000	0.000	0.000
61	A	214	ILE	0	0.061	0.041	9.105	0.057	0.057	0.000	0.000	0.000	0.000
62	A	215	LEU	0	-0.015	-0.009	11.347	0.037	0.037	0.000	0.000	0.000	0.000
63	A	216	ARG	1	0.855	0.945	13.126	0.183	0.183	0.000	0.000	0.000	0.000
64	A	217	HIS	1	0.895	0.957	9.537	-0.162	-0.162	0.000	0.000	0.000	0.000
65	A	218	LEU	0	0.024	0.017	13.662	0.019	0.019	0.000	0.000	0.000	0.000
66	A	219	ARG	1	0.810	0.883	16.232	0.001	0.001	0.000	0.000	0.000	0.000
67	A	220	ALA	0	-0.004	0.002	16.147	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	221	LEU	0	-0.068	-0.023	16.504	0.011	0.011	0.000	0.000	0.000	0.000
69	A	222	TYR	0	0.049	0.022	18.352	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	223	ASN	0	-0.077	-0.048	20.807	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	224	ILE	0	0.001	0.021	21.913	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	225	PRO	0	0.049	0.015	22.752	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	226	GLY	0	-0.014	-0.006	23.142	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	227	TYR	0	-0.087	-0.047	17.398	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	228	GLU	-1	-0.713	-0.854	18.403	0.029	0.029	0.000	0.000	0.000	0.000
76	A	229	LYS	1	0.893	0.954	17.271	0.097	0.097	0.000	0.000	0.000	0.000
77	A	230	TYR	0	-0.047	-0.027	13.737	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	231	SER	0	0.038	0.010	14.212	0.050	0.050	0.000	0.000	0.000	0.000
79	A	232	ARG	1	0.840	0.887	15.053	-0.390	-0.390	0.000	0.000	0.000	0.000
80	A	233	LYS	1	0.903	0.940	15.207	-0.133	-0.133	0.000	0.000	0.000	0.000
81	A	234	ASN	0	0.089	0.045	15.154	0.072	0.072	0.000	0.000	0.000	0.000
82	A	235	SER	0	0.002	0.000	16.602	0.023	0.023	0.000	0.000	0.000	0.000
83	A	236	SER	0	0.014	0.006	16.940	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	237	GLY	0	0.103	0.075	19.256	0.006	0.006	0.000	0.000	0.000	0.000
85	A	238	ARG	1	0.873	0.915	19.688	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	239	GLY	0	0.042	0.027	17.071	0.007	0.007	0.000	0.000	0.000	0.000
87	A	240	ASP	-1	-0.776	-0.850	10.946	0.017	0.017	0.000	0.000	0.000	0.000
88	A	241	PHE	0	-0.027	-0.014	11.509	0.000	0.000	0.000	0.000	0.000	0.000
89	A	242	GLY	0	0.004	0.012	12.035	0.034	0.034	0.000	0.000	0.000	0.000
90	A	243	VAL	0	-0.012	-0.024	10.939	0.033	0.033	0.000	0.000	0.000	0.000
91	A	244	GLN	0	0.035	0.022	12.849	0.047	0.047	0.000	0.000	0.000	0.000
92	A	245	GLU	-1	-0.732	-0.825	14.673	0.160	0.160	0.000	0.000	0.000	0.000
93	A	246	THR	0	-0.020	-0.025	9.481	0.020	0.020	0.000	0.000	0.000	0.000
94	A	247	ALA	0	0.027	0.029	12.216	0.017	0.017	0.000	0.000	0.000	0.000
95	A	248	ILE	0	0.006	0.006	14.032	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	249	ILE	0	-0.030	-0.027	13.385	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	250	SER	0	-0.022	0.002	11.864	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	251	GLN	0	0.012	0.006	13.779	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	252	GLU	-1	-0.817	-0.900	17.321	0.129	0.129	0.000	0.000	0.000	0.000
100	A	253	VAL	0	-0.054	-0.028	14.839	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	254	HIS	0	0.032	0.020	16.639	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	255	ASN	0	0.006	-0.013	18.115	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	256	PHE	0	-0.034	-0.019	20.478	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	257	ILE	0	-0.063	-0.022	17.079	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	258	MET	0	0.017	0.021	21.072	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	259	ASP	-1	-0.849	-0.911	23.281	0.082	0.082	0.000	0.000	0.000	0.000
107	A	260	GLN	0	-0.095	-0.082	24.380	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	261	GLY	0	-0.012	0.013	25.701	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	262	TRP	0	-0.092	-0.051	21.342	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	263	SER	0	0.070	0.009	18.955	0.012	0.012	0.000	0.000	0.000	0.000
111	A	264	GLU	-1	-0.826	-0.940	12.220	0.322	0.322	0.000	0.000	0.000	0.000
112	A	265	TYR	0	0.058	0.037	14.956	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	266	GLN	0	0.063	0.059	16.892	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	267	PHE	0	0.031	0.022	15.504	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	268	CYS	0	-0.021	-0.004	13.967	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	269	ASN	0	-0.038	-0.035	16.430	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	270	GLN	0	0.002	-0.007	19.537	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	271	ILE	0	-0.031	0.003	16.358	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	272	TRP	0	-0.041	-0.029	14.510	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	273	ALA	0	0.063	0.046	19.621	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	274	GLY	0	-0.041	-0.005	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	275	LYS	1	0.881	0.918	24.572	0.002	0.002	0.000	0.000	0.000	0.000
123	A	276	CYS	0	0.011	0.039	22.994	0.000	0.000	0.000	0.000	0.000	0.000
124	A	277	PRO	0	0.142	0.075	24.569	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	278	LYS	1	0.919	0.942	26.987	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	279	THR	0	0.067	0.040	26.502	0.000	0.000	0.000	0.000	0.000	0.000
127	A	280	ILE	0	0.071	0.035	20.703	0.006	0.006	0.000	0.000	0.000	0.000
128	A	281	ARG	1	0.843	0.909	23.675	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	282	MET	0	0.002	0.013	26.180	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	283	PHE	0	0.051	0.029	17.483	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	284	TYR	0	0.017	-0.002	18.085	0.002	0.002	0.000	0.000	0.000	0.000
132	A	285	SER	0	0.000	0.007	22.693	0.004	0.004	0.000	0.000	0.000	0.000
133	A	286	ASN	0	0.045	0.006	25.072	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	287	LEU	0	0.044	0.048	17.434	0.005	0.005	0.000	0.000	0.000	0.000
135	A	288	TYR	0	-0.022	-0.038	20.923	0.001	0.001	0.000	0.000	0.000	0.000
136	A	289	LYS	1	0.866	0.930	23.346	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	290	LYS	1	0.822	0.910	21.973	-0.141	-0.141	0.000	0.000	0.000	0.000
138	A	291	LEU	0	-0.019	-0.020	17.694	0.016	0.016	0.000	0.000	0.000	0.000
139	A	292	SER	0	0.047	0.026	21.809	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	293	HIS	0	-0.013	0.002	19.350	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	294	ARG	1	0.683	0.797	16.137	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	295	ASP	-1	-0.828	-0.902	21.966	0.035	0.035	0.000	0.000	0.000	0.000
143	A	296	ALA	0	0.084	0.034	20.999	0.007	0.007	0.000	0.000	0.000	0.000
144	A	297	LYS	1	0.890	0.940	21.100	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	298	SER	0	-0.014	-0.008	17.088	0.002	0.002	0.000	0.000	0.000	0.000
146	A	299	ILE	0	0.028	0.014	16.452	0.005	0.005	0.000	0.000	0.000	0.000
147	A	300	TYR	0	-0.032	-0.008	16.473	0.007	0.007	0.000	0.000	0.000	0.000
148	A	301	HIS	0	0.005	-0.018	15.686	0.004	0.004	0.000	0.000	0.000	0.000
149	A	302	HIS	0	-0.054	-0.006	10.095	0.029	0.029	0.000	0.000	0.000	0.000
150	A	303	VAL	0	0.042	0.019	11.885	0.012	0.012	0.000	0.000	0.000	0.000
151	A	304	ARG	1	0.819	0.915	13.311	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	305	ARG	1	0.912	0.952	8.609	0.088	0.088	0.000	0.000	0.000	0.000
153	A	306	ALA	0	-0.011	0.000	8.366	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	307	TYR	0	0.043	0.014	9.446	0.035	0.035	0.000	0.000	0.000	0.000
155	A	308	ASN	0	-0.028	-0.034	9.467	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	309	PRO	0	-0.012	-0.001	12.741	0.005	0.005	0.000	0.000	0.000	0.000
157	A	310	PHE	0	-0.054	-0.035	12.881	0.002	0.002	0.000	0.000	0.000	0.000
158	A	311	GLU	-1	-0.791	-0.879	11.375	-0.307	-0.307	0.000	0.000	0.000	0.000
159	A	312	ASP	-1	-0.981	-0.987	5.583	-0.616	-0.616	0.000	0.000	0.000	0.000
160	A	313	ARG	1	0.832	0.882	7.375	0.213	0.213	0.000	0.000	0.000	0.000
161	A	314	CYS	0	-0.025	-0.011	7.414	0.094	0.094	0.000	0.000	0.000	0.000
162	A	315	VAL	0	0.013	0.005	9.224	0.078	0.078	0.000	0.000	0.000	0.000
163	A	316	TRP	0	0.006	-0.009	12.204	0.044	0.044	0.000	0.000	0.000	0.000
164	A	317	SER	0	-0.006	-0.022	15.523	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	318	LYS	1	0.974	0.979	18.854	0.197	0.197	0.000	0.000	0.000	0.000
166	A	319	GLU	-1	-0.764	-0.860	22.181	-0.153	-0.153	0.000	0.000	0.000	0.000
167	A	320	GLU	-1	-0.740	-0.840	16.035	-0.254	-0.254	0.000	0.000	0.000	0.000
168	A	321	ASP	-1	-0.858	-0.928	19.351	-0.217	-0.217	0.000	0.000	0.000	0.000
169	A	322	GLU	-1	-0.769	-0.853	21.205	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	323	GLU	-1	-0.810	-0.889	22.653	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	324	LEU	0	-0.023	-0.001	18.619	0.010	0.010	0.000	0.000	0.000	0.000
172	A	325	ARG	1	0.800	0.851	22.380	0.106	0.106	0.000	0.000	0.000	0.000
173	A	326	LYS	1	0.843	0.911	25.413	0.103	0.103	0.000	0.000	0.000	0.000
174	A	327	ASN	0	0.001	-0.020	24.058	0.014	0.014	0.000	0.000	0.000	0.000
175	A	328	VAL	0	-0.061	-0.034	23.667	0.006	0.006	0.000	0.000	0.000	0.000
176	A	329	VAL	0	-0.061	-0.022	26.483	0.005	0.005	0.000	0.000	0.000	0.000
177	A	330	GLU	-1	-0.885	-0.928	29.311	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	331	HIS	0	-0.021	-0.018	27.014	0.005	0.005	0.000	0.000	0.000	0.000
179	A	332	GLY	0	0.083	0.055	28.751	0.003	0.003	0.000	0.000	0.000	0.000
180	A	333	LYS	1	0.925	0.944	25.280	0.070	0.070	0.000	0.000	0.000	0.000
181	A	334	CYS	0	-0.003	0.013	24.721	0.002	0.002	0.000	0.000	0.000	0.000
182	A	335	TRP	0	0.059	0.009	19.658	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	336	THR	0	-0.018	-0.022	20.587	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	337	LYS	1	0.923	0.977	21.747	0.051	0.051	0.000	0.000	0.000	0.000
185	A	338	ILE	0	0.029	0.013	20.805	0.000	0.000	0.000	0.000	0.000	0.000
186	A	339	GLY	0	0.047	0.008	18.411	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	340	ARG	1	0.827	0.909	18.871	0.029	0.029	0.000	0.000	0.000	0.000
188	A	341	LYS	1	0.872	0.937	20.894	0.069	0.069	0.000	0.000	0.000	0.000
189	A	342	MET	0	-0.024	0.004	19.031	0.001	0.001	0.000	0.000	0.000	0.000
190	A	343	ALA	0	0.038	0.036	17.217	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	344	ARG	1	0.797	0.885	11.207	0.309	0.309	0.000	0.000	0.000	0.000
192	A	345	MET	0	0.030	0.025	9.392	0.049	0.049	0.000	0.000	0.000	0.000
193	A	346	PRO	0	-0.007	-0.008	14.149	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	347	ASN	0	-0.063	-0.039	11.981	0.029	0.029	0.000	0.000	0.000	0.000
195	A	348	ASP	-1	-0.752	-0.879	10.907	-0.274	-0.274	0.000	0.000	0.000	0.000
196	A	349	CYS	0	-0.030	0.012	13.488	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	350	ARG	1	0.835	0.906	15.333	0.154	0.154	0.000	0.000	0.000	0.000
198	A	351	ASP	-1	-0.810	-0.882	13.889	-0.202	-0.202	0.000	0.000	0.000	0.000
199	A	352	ARG	1	0.901	0.937	14.386	0.299	0.299	0.000	0.000	0.000	0.000
200	A	353	TRP	0	0.053	0.026	16.948	0.011	0.011	0.000	0.000	0.000	0.000
201	A	354	ARG	1	0.691	0.814	16.360	0.185	0.185	0.000	0.000	0.000	0.000
202	A	355	ASP	-1	-0.747	-0.827	17.363	-0.195	-0.195	0.000	0.000	0.000	0.000
203	A	356	VAL	0	-0.015	-0.016	17.486	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	357	VAL	0	0.016	0.007	20.132	0.015	0.015	0.000	0.000	0.000	0.000
205	A	358	ARG	1	0.825	0.915	22.645	0.106	0.106	0.000	0.000	0.000	0.000
206	A	359	PHE	0	-0.021	-0.006	22.968	0.007	0.007	0.000	0.000	0.000	0.000
207	A	360	GLY	0	0.013	0.012	25.710	0.008	0.008	0.000	0.000	0.000	0.000
208	A	361	ASP	-1	-0.821	-0.898	26.382	-0.104	-0.104	0.000	0.000	0.000	0.000
209	A	362	LYS	1	0.858	0.915	28.950	0.093	0.093	0.000	0.000	0.000	0.000
210	A	363	LEU	0	-0.061	-0.014	21.701	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	364	LYS	1	0.906	0.958	25.511	0.085	0.085	0.000	0.000	0.000	0.000
212	A	365	ARG	1	0.869	0.909	19.955	0.179	0.179	0.000	0.000	0.000	0.000
213	A	366	ASN	0	0.052	0.041	25.039	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	367	ALA	0	0.049	0.030	27.628	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	368	TRP	0	-0.006	-0.007	26.274	0.001	0.001	0.000	0.000	0.000	0.000
216	A	369	SER	0	0.006	-0.002	30.906	0.004	0.004	0.000	0.000	0.000	0.000
217	A	370	LEU	0	0.093	0.039	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	371	GLU	-1	-0.799	-0.863	37.533	-0.058	-0.058	0.000	0.000	0.000	0.000
219	A	372	GLU	-1	-0.714	-0.814	31.102	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	373	GLU	-1	-0.762	-0.868	32.274	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	374	THR	0	0.048	0.010	34.328	0.002	0.002	0.000	0.000	0.000	0.000
222	A	375	GLN	0	0.004	-0.015	35.762	0.003	0.003	0.000	0.000	0.000	0.000
223	A	376	LEU	0	-0.077	-0.033	29.981	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	377	LEU	0	-0.007	-0.021	33.675	0.001	0.001	0.000	0.000	0.000	0.000
225	A	378	GLN	0	-0.007	0.010	36.084	0.006	0.006	0.000	0.000	0.000	0.000
226	A	379	ILE	0	0.034	0.009	32.020	0.001	0.001	0.000	0.000	0.000	0.000
227	A	380	VAL	0	-0.092	-0.058	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	381	ALA	0	-0.008	0.000	34.449	0.002	0.002	0.000	0.000	0.000	0.000
229	A	382	GLU	-1	-0.971	-0.964	37.289	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	383	LEU	0	-0.073	-0.027	32.335	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	391	SER	0	-0.005	-0.010	27.964	0.001	0.001	0.000	0.000	0.000	0.000
232	A	392	ASP	-1	-0.928	-0.961	29.045	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	393	ILE	0	0.063	0.033	28.743	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	394	ASN	0	-0.013	-0.006	27.006	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	395	TRP	0	0.081	0.020	24.065	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	396	THR	0	-0.050	-0.039	23.279	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	397	LEU	0	0.013	0.011	25.256	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	398	VAL	0	0.058	0.030	28.321	0.000	0.000	0.000	0.000	0.000	0.000
239	A	399	ALA	0	0.001	-0.010	25.784	0.000	0.000	0.000	0.000	0.000	0.000
240	A	400	GLN	0	-0.037	-0.013	27.685	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	401	MET	0	0.002	0.010	29.289	0.003	0.003	0.000	0.000	0.000	0.000
242	A	402	LEU	0	0.012	0.022	29.430	0.001	0.001	0.000	0.000	0.000	0.000
243	A	403	GLY	0	0.018	0.014	30.419	0.001	0.001	0.000	0.000	0.000	0.000
244	A	404	THR	0	-0.017	-0.024	29.172	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	405	ARG	1	0.701	0.820	25.595	0.106	0.106	0.000	0.000	0.000	0.000
246	A	406	THR	0	0.040	0.016	20.280	0.007	0.007	0.000	0.000	0.000	0.000
247	A	407	ARG	1	0.924	0.924	16.087	0.196	0.196	0.000	0.000	0.000	0.000
248	A	408	LEU	0	-0.039	-0.017	16.687	0.007	0.007	0.000	0.000	0.000	0.000
249	A	409	GLN	0	0.029	0.027	21.150	0.004	0.004	0.000	0.000	0.000	0.000
250	A	410	CYS	0	0.028	0.031	23.372	0.009	0.009	0.000	0.000	0.000	0.000
251	A	411	ARG	1	0.924	0.972	21.792	0.123	0.123	0.000	0.000	0.000	0.000
252	A	412	TYR	0	-0.052	-0.033	22.402	0.006	0.006	0.000	0.000	0.000	0.000
253	A	413	LYS	1	0.783	0.874	24.478	0.100	0.100	0.000	0.000	0.000	0.000
254	A	414	PHE	0	0.108	0.044	27.760	0.004	0.004	0.000	0.000	0.000	0.000
255	A	415	GLN	0	-0.002	0.008	24.688	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	416	GLN	0	-0.023	0.007	25.466	0.010	0.010	0.000	0.000	0.000	0.000
257	A	417	LEU	0	-0.037	-0.021	29.471	0.004	0.004	0.000	0.000	0.000	0.000
258	A	418	THR	0	-0.015	-0.022	31.819	0.004	0.004	0.000	0.000	0.000	0.000
259	A	419	LYS	1	0.841	0.941	29.188	0.077	0.077	0.000	0.000	0.000	0.000
260	A	420	ALA	0	0.038	0.021	32.545	0.002	0.002	0.000	0.000	0.000	0.000
261	A	421	ALA	0	0.015	0.002	35.059	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	422	SER	0	0.001	0.022	37.698	0.003	0.003	0.000	0.000	0.000	0.000
263	A	423	LYS	1	0.863	0.917	40.982	0.022	0.022	0.000	0.000	0.000	0.000
264	A	424	PHE	0	0.017	-0.001	40.559	0.000	0.000	0.000	0.000	0.000	0.000
265	A	425	GLU	-1	-0.754	-0.858	45.732	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	426	LEU	0	0.026	0.011	49.463	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	427	GLN	0	0.074	0.036	51.439	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	428	GLU	-1	-0.793	-0.875	45.899	-0.028	-0.028	0.000	0.000	0.000	0.000
269	A	429	ASN	0	-0.011	-0.015	46.736	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	430	VAL	0	0.024	0.025	48.318	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	431	TRP	0	0.014	0.008	42.739	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	432	LEU	0	-0.047	-0.025	42.330	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	433	LEU	0	0.013	0.001	46.065	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	434	GLU	-1	-0.795	-0.896	48.352	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	435	ARG	1	0.808	0.881	45.529	0.033	0.033	0.000	0.000	0.000	0.000
276	A	436	ILE	0	-0.047	-0.026	43.232	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	437	TYR	0	0.009	-0.002	46.145	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	438	ASP	-1	-0.799	-0.891	48.436	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	439	SER	0	-0.071	-0.035	44.388	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	440	LEU	0	-0.054	-0.036	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	441	LEU	0	0.007	0.028	48.411	0.001	0.001	0.000	0.000	0.000	0.000
282	A	442	ASN	0	-0.058	-0.035	49.149	0.001	0.001	0.000	0.000	0.000	0.000
283	A	443	ASN	0	-0.090	-0.033	45.189	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	444	GLY	0	0.057	0.031	46.879	0.001	0.001	0.000	0.000	0.000	0.000
285	A	445	GLY	0	0.046	0.024	46.784	0.000	0.000	0.000	0.000	0.000	0.000
286	A	446	LYS	1	0.831	0.911	39.666	0.057	0.057	0.000	0.000	0.000	0.000
287	A	447	ILE	0	0.050	0.021	41.037	0.002	0.002	0.000	0.000	0.000	0.000
288	A	448	HIS	0	-0.018	-0.001	39.288	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	449	TRP	0	0.057	0.004	36.733	0.002	0.002	0.000	0.000	0.000	0.000
290	A	450	GLU	-1	-0.911	-0.954	35.364	-0.066	-0.066	0.000	0.000	0.000	0.000
291	A	451	ASN	0	0.006	-0.010	37.584	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	452	ILE	0	0.033	0.035	40.104	0.002	0.002	0.000	0.000	0.000	0.000
293	A	453	VAL	0	0.014	-0.009	34.672	0.001	0.001	0.000	0.000	0.000	0.000
294	A	454	LYS	1	0.812	0.900	38.158	0.042	0.042	0.000	0.000	0.000	0.000
295	A	455	GLU	-1	-0.796	-0.876	39.498	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	456	ALA	0	0.003	0.014	39.091	0.002	0.002	0.000	0.000	0.000	0.000
297	A	457	ASN	0	-0.066	-0.030	38.513	0.000	0.000	0.000	0.000	0.000	0.000
298	A	458	GLY	0	0.015	0.008	35.900	0.002	0.002	0.000	0.000	0.000	0.000
299	A	459	ARG	1	0.784	0.886	36.685	0.030	0.030	0.000	0.000	0.000	0.000
300	A	460	TRP	0	0.015	-0.014	36.691	0.000	0.000	0.000	0.000	0.000	0.000
301	A	461	THR	0	-0.035	-0.019	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	462	ARG	1	0.856	0.866	31.925	0.081	0.081	0.000	0.000	0.000	0.000
303	A	463	ASP	-1	-0.794	-0.880	29.972	-0.086	-0.086	0.000	0.000	0.000	0.000
304	A	464	GLN	0	0.009	0.001	33.477	0.000	0.000	0.000	0.000	0.000	0.000
305	A	465	MET	0	-0.013	0.014	35.834	0.003	0.003	0.000	0.000	0.000	0.000
306	A	466	LEU	0	-0.029	-0.004	35.094	0.002	0.002	0.000	0.000	0.000	0.000
307	A	467	PHE	0	-0.021	-0.008	35.967	0.002	0.002	0.000	0.000	0.000	0.000
308	A	468	GLN	0	0.027	0.011	37.923	0.001	0.001	0.000	0.000	0.000	0.000
309	A	469	PHE	0	0.017	0.002	41.011	0.001	0.001	0.000	0.000	0.000	0.000
310	A	470	ILE	0	-0.040	-0.027	38.890	0.001	0.001	0.000	0.000	0.000	0.000
311	A	471	ASN	0	-0.013	-0.014	40.235	0.001	0.001	0.000	0.000	0.000	0.000
312	A	472	LEU	0	-0.003	-0.002	43.491	0.002	0.002	0.000	0.000	0.000	0.000
313	A	473	LYS	1	0.878	0.939	44.087	0.043	0.043	0.000	0.000	0.000	0.000
314	A	474	LYS	1	0.880	0.961	42.550	0.042	0.042	0.000	0.000	0.000	0.000
315	A	475	MET	0	-0.021	-0.009	46.155	0.001	0.001	0.000	0.000	0.000	0.000
316	A	476	ILE	0	-0.001	0.012	49.437	0.002	0.002	0.000	0.000	0.000	0.000
317	A	477	PRO	0	0.072	0.026	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	478	SER	0	-0.002	-0.010	54.189	0.000	0.000	0.000	0.000	0.000	0.000
319	A	479	TYR	0	-0.061	-0.076	48.936	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	480	ASP	-1	-0.931	-0.948	51.580	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	481	ASN	0	-0.090	-0.053	53.526	0.001	0.001	0.000	0.000	0.000	0.000
322	A	482	LEU	0	-0.011	0.007	54.699	0.001	0.001	0.000	0.000	0.000	0.000
323	A	483	PRO	0	0.030	0.018	52.354	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	484	LEU	0	-0.020	-0.013	45.547	0.000	0.000	0.000	0.000	0.000	0.000
325	A	485	LEU	0	0.001	0.024	49.965	0.000	0.000	0.000	0.000	0.000	0.000
326	A	486	GLU	-1	-0.819	-0.932	51.940	-0.032	-0.032	0.000	0.000	0.000	0.000
327	A	487	ALA	0	0.024	0.020	51.744	0.001	0.001	0.000	0.000	0.000	0.000
328	A	488	THR	0	-0.036	-0.022	49.255	0.000	0.000	0.000	0.000	0.000	0.000
329	A	489	LYS	1	0.816	0.902	51.703	0.026	0.026	0.000	0.000	0.000	0.000
330	A	490	SER	0	-0.032	-0.027	55.069	0.001	0.001	0.000	0.000	0.000	0.000
331	A	491	ALA	0	0.022	0.006	51.980	0.001	0.001	0.000	0.000	0.000	0.000
332	A	492	ILE	0	-0.081	-0.030	51.585	0.000	0.000	0.000	0.000	0.000	0.000
333	A	493	ASP	-1	-0.794	-0.897	54.331	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	494	ASP	-1	-0.808	-0.877	56.207	-0.024	-0.024	0.000	0.000	0.000	0.000
335	A	495	PHE	0	-0.036	-0.038	50.264	0.001	0.001	0.000	0.000	0.000	0.000
336	A	496	LYS	1	0.798	0.887	55.305	0.026	0.026	0.000	0.000	0.000	0.000
337	A	497	VAL	0	-0.005	0.011	58.414	0.001	0.001	0.000	0.000	0.000	0.000
338	A	498	VAL	0	-0.008	0.001	56.932	0.001	0.001	0.000	0.000	0.000	0.000
339	A	499	LEU	0	-0.074	-0.022	54.990	0.000	0.000	0.000	0.000	0.000	0.000
340	A	500	SER	0	-0.041	-0.014	59.390	0.001	0.001	0.000	0.000	0.000	0.000

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