FMO DATABASE

FMODB ID: YZ2Q2

Calculation Name: 4EGT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGT

Chain ID: A

ChEMBL ID:

UniProt ID: Q3HNQ2

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4626604.987568
FMO2-HF: Nuclear repulsion	4505539.07168
FMO2-HF: Total energy	-121065.915888
FMO2-MP2: Total energy	-121422.930912

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:238:SER)

Summations of interaction energy for fragment #1(A:238:SER)

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.
-9.798	-3.523	2.229	-3.542	-4.963	0.023

Interaction energy analysis for fragmet #1(A:238:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.030

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	240	ALA	0	-0.010	-0.010	2.374	-7.342	-3.355	1.976	-2.756	-3.207	0.022
4	A	241	GLY	0	0.009	0.008	4.026	-1.302	-0.964	0.016	-0.114	-0.240	0.001
5	A	242	LEU	0	-0.041	-0.008	6.548	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	243	LEU	0	-0.011	0.002	8.621	0.010	0.010	0.000	0.000	0.000	0.000
7	A	244	THR	0	0.049	0.015	9.873	0.054	0.054	0.000	0.000	0.000	0.000
8	A	245	THR	0	0.065	0.019	12.443	0.003	0.003	0.000	0.000	0.000	0.000
9	A	246	PRO	0	0.050	0.045	15.381	0.016	0.016	0.000	0.000	0.000	0.000
10	A	247	VAL	0	-0.053	-0.025	13.533	0.007	0.007	0.000	0.000	0.000	0.000
11	A	248	LEU	0	-0.020	-0.019	15.396	0.022	0.022	0.000	0.000	0.000	0.000
12	A	249	THR	0	0.005	-0.014	18.588	0.006	0.006	0.000	0.000	0.000	0.000
13	A	250	GLY	0	0.023	0.014	21.191	0.001	0.001	0.000	0.000	0.000	0.000
14	A	251	VAL	0	-0.037	-0.012	18.876	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	252	GLY	0	0.000	0.021	19.233	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	253	ASN	0	0.013	-0.002	19.842	0.007	0.007	0.000	0.000	0.000	0.000
17	A	254	ASP	-1	-0.715	-0.842	20.839	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	255	ASN	0	-0.004	-0.023	20.031	0.004	0.004	0.000	0.000	0.000	0.000
19	A	256	ARG	1	0.777	0.851	22.157	0.005	0.005	0.000	0.000	0.000	0.000
20	A	257	TRP	0	-0.053	-0.053	25.849	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	258	ASN	0	0.001	0.019	25.262	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	259	GLY	0	0.019	0.021	26.347	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	260	GLN	0	-0.042	-0.034	24.669	0.004	0.004	0.000	0.000	0.000	0.000
24	A	261	ILE	0	-0.023	-0.024	19.619	0.013	0.013	0.000	0.000	0.000	0.000
25	A	262	VAL	0	-0.016	-0.004	23.218	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	263	ARG	1	0.829	0.909	24.217	0.003	0.003	0.000	0.000	0.000	0.000
27	A	264	LEU	0	0.011	0.019	18.801	0.000	0.000	0.000	0.000	0.000	0.000
28	A	265	GLN	0	-0.014	-0.030	22.809	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	266	PRO	0	-0.009	0.009	23.750	0.006	0.006	0.000	0.000	0.000	0.000
30	A	267	VAL	0	-0.008	0.001	24.531	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	268	PRO	0	0.012	-0.001	26.146	0.007	0.007	0.000	0.000	0.000	0.000
32	A	269	GLY	0	-0.032	-0.010	27.723	0.004	0.004	0.000	0.000	0.000	0.000
33	A	270	GLY	0	-0.002	0.004	25.549	0.001	0.001	0.000	0.000	0.000	0.000
34	A	271	PHE	0	-0.059	-0.037	21.233	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	272	SER	0	0.067	0.038	23.823	0.015	0.015	0.000	0.000	0.000	0.000
36	A	273	THR	0	0.002	-0.024	22.053	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	274	CYS	0	0.007	0.038	21.669	0.005	0.005	0.000	0.000	0.000	0.000
38	A	275	ASN	0	0.026	0.024	22.074	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	276	ARG	1	0.832	0.937	20.986	0.099	0.099	0.000	0.000	0.000	0.000
40	A	277	HIS	0	0.030	0.048	16.995	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	278	TRP	0	-0.013	0.000	13.579	0.006	0.006	0.000	0.000	0.000	0.000
42	A	279	ASN	0	0.027	0.025	13.476	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	280	LEU	0	0.045	0.006	7.241	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	281	ASN	0	-0.049	-0.012	9.272	-0.092	-0.092	0.000	0.000	0.000	0.000
45	A	282	GLY	0	0.066	0.035	11.197	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	283	SER	0	-0.076	-0.035	12.168	0.027	0.027	0.000	0.000	0.000	0.000
47	A	284	THR	0	0.020	-0.010	15.825	0.014	0.014	0.000	0.000	0.000	0.000
48	A	285	TYR	0	0.012	0.001	18.678	0.011	0.011	0.000	0.000	0.000	0.000
49	A	286	GLY	0	0.007	0.002	22.275	0.011	0.011	0.000	0.000	0.000	0.000
50	A	287	TRP	0	-0.013	-0.031	24.268	0.000	0.000	0.000	0.000	0.000	0.000
51	A	288	SER	0	-0.044	-0.014	24.284	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	289	SER	0	-0.014	-0.044	21.364	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	290	PRO	0	0.003	0.003	17.292	0.021	0.021	0.000	0.000	0.000	0.000
54	A	291	ARG	1	0.890	0.919	19.306	0.138	0.138	0.000	0.000	0.000	0.000
55	A	292	PHE	0	-0.037	-0.010	22.377	0.013	0.013	0.000	0.000	0.000	0.000
56	A	293	ALA	0	-0.032	-0.014	25.930	0.000	0.000	0.000	0.000	0.000	0.000
57	A	294	ASP	-1	-0.845	-0.931	27.623	-0.079	-0.079	0.000	0.000	0.000	0.000
58	A	295	ILE	0	-0.043	-0.016	31.310	0.000	0.000	0.000	0.000	0.000	0.000
59	A	296	ASP	-1	-0.803	-0.861	32.882	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	297	HIS	0	-0.001	-0.016	34.156	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	298	ARG	1	0.876	0.899	36.786	0.059	0.059	0.000	0.000	0.000	0.000
62	A	299	ARG	1	0.912	0.954	39.793	0.034	0.034	0.000	0.000	0.000	0.000
63	A	300	GLY	0	0.053	0.034	41.472	0.002	0.002	0.000	0.000	0.000	0.000
64	A	301	SER	0	-0.022	-0.014	42.496	0.001	0.001	0.000	0.000	0.000	0.000
65	A	302	ALA	0	-0.011	-0.001	45.404	0.000	0.000	0.000	0.000	0.000	0.000
66	A	303	SER	0	-0.011	-0.010	47.050	0.001	0.001	0.000	0.000	0.000	0.000
67	A	304	TYR	0	0.028	0.000	49.286	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	305	SER	0	-0.012	-0.006	51.576	0.001	0.001	0.000	0.000	0.000	0.000
69	A	306	GLY	0	0.016	0.002	54.039	0.000	0.000	0.000	0.000	0.000	0.000
70	A	307	ASN	0	0.001	0.000	56.913	0.000	0.000	0.000	0.000	0.000	0.000
71	A	308	SER	0	0.027	0.021	58.875	0.000	0.000	0.000	0.000	0.000	0.000
72	A	309	SER	0	0.036	0.025	56.256	0.000	0.000	0.000	0.000	0.000	0.000
73	A	310	THR	0	-0.010	-0.008	55.953	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	311	ASN	0	-0.038	-0.021	54.178	0.000	0.000	0.000	0.000	0.000	0.000
75	A	312	VAL	0	0.012	0.024	52.716	0.001	0.001	0.000	0.000	0.000	0.000
76	A	313	LEU	0	-0.014	-0.008	48.349	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	314	GLN	0	-0.011	0.001	46.421	0.001	0.001	0.000	0.000	0.000	0.000
78	A	315	PHE	0	0.004	-0.009	44.317	0.000	0.000	0.000	0.000	0.000	0.000
79	A	316	TRP	0	0.024	0.006	38.087	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	317	TYR	0	-0.016	-0.005	41.236	0.001	0.001	0.000	0.000	0.000	0.000
81	A	318	ALA	0	0.055	0.037	38.735	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	319	ASN	0	0.033	0.012	39.400	0.001	0.001	0.000	0.000	0.000	0.000
83	A	320	ALA	0	0.033	0.030	34.461	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	321	GLY	0	-0.036	-0.017	33.891	0.003	0.003	0.000	0.000	0.000	0.000
85	A	322	SER	0	-0.036	-0.033	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	323	ALA	0	-0.007	0.016	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	324	ILE	0	-0.009	-0.034	32.683	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	325	ASP	-1	-0.925	-0.954	33.148	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	326	ASN	0	-0.069	-0.044	27.358	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	327	PRO	0	-0.025	-0.012	26.014	0.005	0.005	0.000	0.000	0.000	0.000
91	A	328	ILE	0	-0.049	-0.006	22.427	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	329	SER	0	0.048	0.002	24.840	0.009	0.009	0.000	0.000	0.000	0.000
93	A	330	GLN	0	-0.004	0.010	27.509	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	331	VAL	0	-0.048	-0.015	29.306	0.004	0.004	0.000	0.000	0.000	0.000
95	A	332	ALA	0	0.028	0.009	30.515	0.005	0.005	0.000	0.000	0.000	0.000
96	A	333	PRO	0	0.032	0.033	30.323	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	334	ASP	-1	-0.722	-0.839	25.647	-0.119	-0.119	0.000	0.000	0.000	0.000
98	A	335	GLY	0	0.030	0.006	27.178	0.000	0.000	0.000	0.000	0.000	0.000
99	A	336	PHE	0	-0.028	-0.010	28.406	0.004	0.004	0.000	0.000	0.000	0.000
100	A	337	PRO	0	0.056	0.044	29.149	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	338	ASP	-1	-0.796	-0.892	26.120	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	339	MET	0	-0.002	0.012	29.382	0.006	0.006	0.000	0.000	0.000	0.000
103	A	340	SER	0	0.018	0.026	32.363	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	341	PHE	0	-0.006	-0.007	35.630	0.000	0.000	0.000	0.000	0.000	0.000
105	A	342	VAL	0	0.009	-0.003	38.751	0.003	0.003	0.000	0.000	0.000	0.000
106	A	343	PRO	0	-0.009	-0.009	41.306	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	344	PHE	0	0.011	0.027	43.282	0.001	0.001	0.000	0.000	0.000	0.000
108	A	345	ASN	0	-0.002	-0.016	46.959	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	346	SER	0	0.060	0.048	50.396	0.000	0.000	0.000	0.000	0.000	0.000
110	A	347	PRO	0	-0.018	-0.007	51.986	0.001	0.001	0.000	0.000	0.000	0.000
111	A	348	ASN	0	-0.054	-0.038	48.955	0.000	0.000	0.000	0.000	0.000	0.000
112	A	349	ILE	0	0.024	0.015	43.458	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	350	PRO	0	0.020	0.024	41.131	0.002	0.002	0.000	0.000	0.000	0.000
114	A	351	THR	0	0.030	0.003	40.838	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	352	ALA	0	0.014	0.018	36.406	0.002	0.002	0.000	0.000	0.000	0.000
116	A	353	GLY	0	0.049	0.038	36.615	0.001	0.001	0.000	0.000	0.000	0.000
117	A	354	TRP	0	-0.033	-0.021	30.239	0.000	0.000	0.000	0.000	0.000	0.000
118	A	355	VAL	0	-0.010	-0.013	35.240	0.000	0.000	0.000	0.000	0.000	0.000
119	A	356	GLY	0	0.071	0.045	35.451	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	357	PHE	0	-0.020	-0.021	36.535	0.004	0.004	0.000	0.000	0.000	0.000
121	A	358	GLY	0	0.059	0.020	37.902	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	359	GLY	0	0.015	0.013	40.215	0.003	0.003	0.000	0.000	0.000	0.000
123	A	360	ILE	0	-0.003	0.008	41.965	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	361	TRP	0	-0.023	-0.031	40.307	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	362	ASN	0	0.007	0.019	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	363	SER	0	0.035	-0.002	42.623	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	364	ASN	0	-0.060	-0.018	44.050	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	365	ASN	0	-0.006	0.009	46.419	0.001	0.001	0.000	0.000	0.000	0.000
129	A	366	GLY	0	0.018	0.009	45.168	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	367	ALA	0	-0.016	-0.012	44.934	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	368	PRO	0	0.023	0.020	43.494	0.002	0.002	0.000	0.000	0.000	0.000
132	A	369	ALA	0	-0.009	-0.005	45.515	0.001	0.001	0.000	0.000	0.000	0.000
133	A	370	ALA	0	0.033	0.016	47.768	0.001	0.001	0.000	0.000	0.000	0.000
134	A	371	THR	0	-0.041	-0.020	48.804	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	372	THR	0	-0.030	-0.037	46.909	0.001	0.001	0.000	0.000	0.000	0.000
136	A	373	VAL	0	-0.009	0.011	43.429	0.000	0.000	0.000	0.000	0.000	0.000
137	A	374	GLN	0	-0.027	-0.007	43.849	0.000	0.000	0.000	0.000	0.000	0.000
138	A	375	ALA	0	0.014	0.007	41.257	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	376	TYR	0	-0.056	-0.063	39.997	0.004	0.004	0.000	0.000	0.000	0.000
140	A	377	GLU	-1	-0.822	-0.916	38.480	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	378	LEU	0	-0.037	-0.021	35.053	0.000	0.000	0.000	0.000	0.000	0.000
142	A	379	GLY	0	0.023	0.012	35.032	0.001	0.001	0.000	0.000	0.000	0.000
143	A	380	PHE	0	-0.031	-0.015	31.331	0.000	0.000	0.000	0.000	0.000	0.000
144	A	381	ALA	0	0.005	-0.005	36.426	0.003	0.003	0.000	0.000	0.000	0.000
145	A	382	THR	0	-0.003	-0.004	39.781	0.000	0.000	0.000	0.000	0.000	0.000
146	A	383	GLY	0	0.064	0.032	42.464	0.000	0.000	0.000	0.000	0.000	0.000
147	A	384	ALA	0	-0.017	0.013	43.795	0.000	0.000	0.000	0.000	0.000	0.000
148	A	385	PRO	0	-0.038	-0.034	45.877	0.000	0.000	0.000	0.000	0.000	0.000
149	A	386	ASN	0	-0.015	-0.024	48.028	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	387	ASN	0	-0.036	-0.020	49.038	0.001	0.001	0.000	0.000	0.000	0.000
151	A	388	LEU	0	-0.043	-0.003	43.836	0.001	0.001	0.000	0.000	0.000	0.000
152	A	389	GLN	0	0.051	0.028	43.632	0.001	0.001	0.000	0.000	0.000	0.000
153	A	390	PRO	0	0.022	0.006	39.067	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	391	THR	0	-0.033	-0.012	36.312	0.003	0.003	0.000	0.000	0.000	0.000
155	A	392	THR	0	0.055	0.020	32.371	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	393	ASN	0	0.055	0.053	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	394	THR	0	0.077	0.015	30.267	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	395	SER	0	-0.073	-0.050	33.428	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	396	GLY	0	-0.014	-0.002	35.762	0.002	0.002	0.000	0.000	0.000	0.000
160	A	397	ALA	0	-0.023	0.013	35.900	0.000	0.000	0.000	0.000	0.000	0.000
161	A	398	GLN	0	-0.014	-0.019	38.028	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	399	THR	0	-0.027	0.018	34.375	0.000	0.000	0.000	0.000	0.000	0.000
163	A	400	VAL	0	-0.016	-0.020	37.168	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	401	ALA	0	0.062	0.022	38.561	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	402	LYS	1	0.851	0.928	40.715	0.014	0.014	0.000	0.000	0.000	0.000
166	A	403	SER	0	0.007	0.001	43.045	0.000	0.000	0.000	0.000	0.000	0.000
167	A	404	ILE	0	-0.014	-0.025	41.888	0.002	0.002	0.000	0.000	0.000	0.000
168	A	405	TYR	0	-0.001	0.004	44.457	0.002	0.002	0.000	0.000	0.000	0.000
169	A	406	ALA	0	0.013	0.020	47.993	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	407	VAL	0	-0.025	0.009	48.097	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	408	VAL	0	0.047	0.026	50.811	0.001	0.001	0.000	0.000	0.000	0.000
172	A	409	THR	0	-0.046	-0.048	52.774	0.001	0.001	0.000	0.000	0.000	0.000
173	A	410	GLY	0	0.030	0.044	51.339	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	411	THR	0	-0.042	-0.027	49.115	0.000	0.000	0.000	0.000	0.000	0.000
175	A	412	ASN	0	0.021	-0.001	50.629	0.001	0.001	0.000	0.000	0.000	0.000
176	A	413	GLN	0	-0.009	0.004	48.702	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	414	ASN	0	0.005	0.018	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	415	PRO	0	0.036	0.024	44.898	0.001	0.001	0.000	0.000	0.000	0.000
179	A	416	THR	0	-0.053	-0.062	44.886	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	417	GLY	0	0.064	0.030	41.228	0.000	0.000	0.000	0.000	0.000	0.000
181	A	418	LEU	0	-0.059	-0.020	38.036	0.003	0.003	0.000	0.000	0.000	0.000
182	A	419	PHE	0	0.024	0.012	34.798	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	420	VAL	0	-0.022	-0.018	35.384	0.003	0.003	0.000	0.000	0.000	0.000
184	A	421	MET	0	-0.006	0.012	33.588	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	422	ALA	0	0.038	0.010	29.014	0.005	0.005	0.000	0.000	0.000	0.000
186	A	423	SER	0	-0.024	-0.001	29.608	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	424	GLY	0	0.005	0.012	30.451	0.004	0.004	0.000	0.000	0.000	0.000
188	A	425	VAL	0	-0.093	-0.058	32.399	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	426	ILE	0	0.005	0.002	32.050	0.002	0.002	0.000	0.000	0.000	0.000
190	A	427	SER	0	-0.022	-0.025	35.904	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	428	THR	0	-0.030	-0.043	38.336	0.002	0.002	0.000	0.000	0.000	0.000
192	A	429	PRO	0	0.006	0.017	41.033	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	430	ASN	0	0.032	0.019	44.104	0.000	0.000	0.000	0.000	0.000	0.000
194	A	431	ALA	0	0.016	-0.005	46.124	0.001	0.001	0.000	0.000	0.000	0.000
195	A	432	SER	0	0.015	0.013	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	433	ALA	0	-0.053	-0.038	40.976	0.002	0.002	0.000	0.000	0.000	0.000
197	A	434	VAL	0	-0.008	0.011	35.508	0.002	0.002	0.000	0.000	0.000	0.000
198	A	435	THR	0	0.015	0.006	33.148	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	436	TYR	0	-0.008	-0.015	29.236	0.000	0.000	0.000	0.000	0.000	0.000
200	A	437	THR	0	-0.018	0.006	31.334	0.004	0.004	0.000	0.000	0.000	0.000
201	A	438	PRO	0	0.028	0.010	28.614	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	439	GLN	0	0.006	-0.006	29.806	0.009	0.009	0.000	0.000	0.000	0.000
203	A	440	PRO	0	0.045	-0.003	28.598	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	441	ASP	-1	-0.901	-0.950	30.072	0.020	0.020	0.000	0.000	0.000	0.000
205	A	442	ARG	1	0.772	0.873	32.499	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	443	ILE	0	-0.021	0.004	26.362	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	444	VAL	0	-0.094	-0.036	29.795	0.004	0.004	0.000	0.000	0.000	0.000
208	A	445	THR	0	-0.035	-0.035	25.780	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	446	THR	0	0.021	0.007	25.859	0.004	0.004	0.000	0.000	0.000	0.000
210	A	447	PRO	0	-0.009	-0.025	27.600	0.006	0.006	0.000	0.000	0.000	0.000
211	A	448	GLY	0	0.002	0.015	26.138	0.006	0.006	0.000	0.000	0.000	0.000
212	A	449	THR	0	-0.038	-0.014	22.709	0.000	0.000	0.000	0.000	0.000	0.000
213	A	450	PRO	0	0.010	0.025	19.237	0.004	0.004	0.000	0.000	0.000	0.000
214	A	451	ALA	0	0.020	0.014	22.196	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	452	ALA	0	-0.009	0.010	20.877	0.019	0.019	0.000	0.000	0.000	0.000
216	A	453	ALA	0	0.047	0.006	21.899	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	454	PRO	0	0.033	0.014	22.333	0.023	0.023	0.000	0.000	0.000	0.000
218	A	455	VAL	0	-0.027	0.002	19.676	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	456	GLY	0	0.004	-0.004	21.830	0.014	0.014	0.000	0.000	0.000	0.000
220	A	457	LYS	1	0.825	0.878	23.468	-0.125	-0.125	0.000	0.000	0.000	0.000
221	A	458	ASN	0	-0.042	-0.015	18.332	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	459	THR	0	0.022	-0.006	21.077	0.002	0.002	0.000	0.000	0.000	0.000
223	A	460	PRO	0	0.004	0.011	20.292	0.014	0.014	0.000	0.000	0.000	0.000
224	A	461	ILE	0	-0.024	-0.017	17.734	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	462	MET	0	-0.037	0.000	20.712	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	463	PHE	0	0.020	0.008	15.818	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	464	ALA	0	0.026	0.001	21.642	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	465	SER	0	-0.015	-0.033	24.880	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	466	VAL	0	-0.002	0.003	26.560	0.006	0.006	0.000	0.000	0.000	0.000
230	A	467	VAL	0	0.031	0.027	29.351	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	468	ARG	1	0.902	0.954	31.666	0.040	0.040	0.000	0.000	0.000	0.000
232	A	469	ARG	1	0.945	0.968	34.361	0.025	0.025	0.000	0.000	0.000	0.000
233	A	470	THR	0	-0.010	-0.005	37.814	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	471	GLY	0	0.038	0.041	41.246	0.001	0.001	0.000	0.000	0.000	0.000
235	A	483	THR	0	-0.046	-0.034	33.823	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	484	GLN	0	0.025	0.037	34.179	0.004	0.004	0.000	0.000	0.000	0.000
237	A	485	TYR	0	-0.021	-0.005	29.187	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	486	GLY	0	0.053	0.030	28.905	0.003	0.003	0.000	0.000	0.000	0.000
239	A	487	THR	0	-0.001	-0.008	25.726	0.001	0.001	0.000	0.000	0.000	0.000
240	A	488	GLY	0	0.056	0.038	23.096	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	489	SER	0	-0.031	-0.036	19.656	0.007	0.007	0.000	0.000	0.000	0.000
242	A	490	GLN	0	-0.035	-0.024	14.572	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	491	PRO	0	0.028	0.018	15.454	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	492	LEU	0	0.003	0.011	16.373	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	493	PRO	0	0.005	-0.010	14.933	-0.037	-0.037	0.000	0.000	0.000	0.000
246	A	494	VAL	0	0.018	0.018	11.180	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	495	THR	0	-0.031	-0.021	12.345	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	496	ILE	0	-0.004	0.001	14.031	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	497	GLY	0	0.030	0.023	10.410	-0.051	-0.051	0.000	0.000	0.000	0.000
250	A	498	LEU	0	-0.026	-0.028	8.605	-0.212	-0.212	0.000	0.000	0.000	0.000
251	A	499	SER	0	-0.097	-0.058	10.546	0.029	0.029	0.000	0.000	0.000	0.000
252	A	500	LEU	0	-0.032	-0.011	10.976	0.039	0.039	0.000	0.000	0.000	0.000
253	A	501	ASN	0	-0.047	-0.018	6.316	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	502	ASN	0	-0.023	0.005	8.314	0.126	0.126	0.000	0.000	0.000	0.000
255	A	503	TYR	0	0.038	-0.003	3.049	-0.569	0.227	0.054	-0.241	-0.610	0.000
256	A	504	SER	0	0.001	0.004	5.981	0.611	0.611	0.000	0.000	0.000	0.000
257	A	505	SER	0	-0.029	-0.013	6.567	0.088	0.088	0.000	0.000	0.000	0.000
258	A	506	ALA	0	-0.038	-0.021	3.042	-0.001	0.352	0.073	-0.139	-0.287	-0.001
259	A	507	LEU	0	-0.064	-0.030	5.133	0.518	0.547	-0.001	-0.002	-0.026	0.000
260	A	508	MET	0	0.021	0.024	7.920	-0.225	-0.225	0.000	0.000	0.000	0.000
261	A	509	PRO	0	0.060	0.003	11.635	0.003	0.003	0.000	0.000	0.000	0.000
262	A	510	GLY	0	0.021	0.027	14.681	0.002	0.002	0.000	0.000	0.000	0.000
263	A	511	GLN	0	-0.034	0.002	10.540	0.103	0.103	0.000	0.000	0.000	0.000
264	A	512	PHE	0	0.031	0.005	11.889	-0.062	-0.062	0.000	0.000	0.000	0.000
265	A	513	PHE	0	0.026	0.007	3.159	0.127	0.899	0.111	-0.290	-0.593	0.001
266	A	514	VAL	0	-0.009	-0.003	8.275	-0.249	-0.249	0.000	0.000	0.000	0.000
267	A	515	TRP	0	0.016	0.001	6.852	0.409	0.409	0.000	0.000	0.000	0.000
268	A	516	GLN	0	0.004	0.011	10.205	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	517	LEU	0	-0.019	-0.007	13.343	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	518	THR	0	-0.004	-0.042	16.066	0.017	0.017	0.000	0.000	0.000	0.000
271	A	519	PHE	0	0.022	0.001	18.629	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	520	ALA	0	0.012	0.011	22.171	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	521	SER	0	-0.027	-0.012	25.492	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	522	GLY	0	0.061	0.039	24.004	0.005	0.005	0.000	0.000	0.000	0.000
275	A	523	PHE	0	-0.041	-0.027	18.566	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	524	MET	0	-0.022	0.000	17.936	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	525	GLU	-1	-0.843	-0.918	13.671	0.329	0.329	0.000	0.000	0.000	0.000
278	A	526	ILE	0	-0.037	-0.010	12.618	-0.037	-0.037	0.000	0.000	0.000	0.000
279	A	527	GLY	0	0.018	0.003	11.955	0.106	0.106	0.000	0.000	0.000	0.000
280	A	528	LEU	0	-0.026	0.000	9.000	-0.094	-0.094	0.000	0.000	0.000	0.000
281	A	529	SER	0	-0.016	-0.040	11.025	0.159	0.159	0.000	0.000	0.000	0.000
282	A	530	VAL	0	0.072	0.022	10.508	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	531	ASP	-1	-0.831	-0.889	12.120	0.131	0.131	0.000	0.000	0.000	0.000
284	A	532	GLY	0	0.003	0.009	12.893	-0.063	-0.063	0.000	0.000	0.000	0.000
285	A	533	TYR	0	-0.024	-0.021	13.914	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	534	PHE	0	0.053	0.016	11.929	0.063	0.063	0.000	0.000	0.000	0.000
287	A	535	TYR	0	-0.066	-0.043	15.732	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	536	ALA	0	0.076	0.022	16.559	0.030	0.030	0.000	0.000	0.000	0.000
289	A	537	GLY	0	0.026	0.032	19.038	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	538	THR	0	-0.002	-0.005	21.356	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	539	GLU	-1	-0.770	-0.862	24.375	0.095	0.095	0.000	0.000	0.000	0.000
292	A	540	ALA	0	-0.009	0.004	26.358	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	541	SER	0	-0.036	-0.013	27.563	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	542	THR	0	0.012	-0.005	27.489	0.006	0.006	0.000	0.000	0.000	0.000
295	A	543	THR	0	-0.003	-0.004	27.811	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	544	LEU	0	0.000	0.007	26.823	0.006	0.006	0.000	0.000	0.000	0.000
297	A	545	ILE	0	0.008	0.011	22.059	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	546	ASP	-1	-0.784	-0.877	24.932	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	547	LEU	0	-0.013	-0.004	19.897	0.007	0.007	0.000	0.000	0.000	0.000
300	A	548	THR	0	-0.047	-0.044	23.226	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	549	GLU	-1	-0.835	-0.920	25.395	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	550	LEU	0	-0.064	-0.027	17.475	0.008	0.008	0.000	0.000	0.000	0.000
303	A	551	ILE	0	-0.023	-0.010	20.126	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	552	ASP	-1	-0.880	-0.941	14.599	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	553	VAL	0	-0.003	0.012	11.495	0.033	0.033	0.000	0.000	0.000	0.000
306	A	554	ARG	1	0.893	0.953	10.127	-0.085	-0.085	0.000	0.000	0.000	0.000
307	A	555	PRO	0	-0.018	-0.009	5.182	0.128	0.128	0.000	0.000	0.000	0.000
308	A	556	VAL	0	-0.019	-0.006	7.284	-0.211	-0.211	0.000	0.000	0.000	0.000
309	A	557	GLY	0	0.001	0.004	5.526	-0.168	-0.168	0.000	0.000	0.000	0.000
310	A	558	PRO	0	0.009	-0.001	5.556	-0.174	-0.174	0.000	0.000	0.000	0.000
311	A	559	ARG	1	0.855	0.941	8.722	-0.860	-0.860	0.000	0.000	0.000	0.000
312	A	560	PRO	0	0.021	-0.003	12.386	0.023	0.023	0.000	0.000	0.000	0.000
313	A	561	SER	0	-0.007	-0.013	15.639	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	562	LYS	1	0.983	0.990	16.829	-0.261	-0.261	0.000	0.000	0.000	0.000
315	A	563	SER	0	-0.048	-0.015	16.584	-0.038	-0.038	0.000	0.000	0.000	0.000
316	A	564	THR	0	-0.044	-0.017	17.861	0.013	0.013	0.000	0.000	0.000	0.000
317	A	565	LEU	0	-0.021	0.005	14.390	0.005	0.005	0.000	0.000	0.000	0.000
318	A	566	VAL	0	-0.001	-0.014	17.404	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	567	PHE	0	0.012	-0.016	19.269	0.003	0.003	0.000	0.000	0.000	0.000
320	A	568	ASN	0	-0.048	-0.024	21.997	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	569	LEU	0	0.037	0.045	21.758	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	570	GLY	0	0.046	0.015	25.380	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	571	GLY	0	0.014	0.015	28.710	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	572	THR	0	-0.096	-0.053	27.835	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	573	THR	0	0.052	0.033	26.353	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	574	ASN	0	-0.090	-0.057	29.537	0.004	0.004	0.000	0.000	0.000	0.000
327	A	575	GLY	0	0.004	-0.007	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	576	PHE	0	-0.039	-0.001	31.900	0.001	0.001	0.000	0.000	0.000	0.000
329	A	577	SER	0	0.007	0.007	30.595	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	578	TYR	0	-0.018	-0.011	31.460	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	579	VAL	0	-0.029	-0.005	27.506	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:238:SER)