FMO DATABASE

FMODB ID: 52L3Z

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	OptHSide
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	-4624346.30327
FMO2-HF: Nuclear repulsion	4503280.767588
FMO2-HF: Total energy	-121065.535682
FMO2-MP2: Total energy	-121422.298255

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.
-11.525	-4.834	2.372	-3.967	-5.097	0.028

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 : 0.053 / q_NPA : 0.023

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	-0.003	-0.002	2.311	-8.850	-3.959	2.273	-3.431	-3.733	0.028
4	A	241	GLY	0	0.007	-0.001	3.988	-1.752	-1.421	0.012	-0.100	-0.244	0.001
5	A	242	LEU	0	-0.029	0.000	6.180	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	243	LEU	0	-0.009	0.003	8.099	-0.055	-0.055	0.000	0.000	0.000	0.000
7	A	244	THR	0	0.036	0.015	9.521	0.083	0.083	0.000	0.000	0.000	0.000
8	A	245	THR	0	0.069	0.017	11.937	0.008	0.008	0.000	0.000	0.000	0.000
9	A	246	PRO	0	0.043	0.040	14.867	0.011	0.011	0.000	0.000	0.000	0.000
10	A	247	VAL	0	-0.063	-0.024	13.180	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	248	LEU	0	-0.004	-0.006	15.352	0.010	0.010	0.000	0.000	0.000	0.000
12	A	249	THR	0	-0.009	-0.015	18.092	0.002	0.002	0.000	0.000	0.000	0.000
13	A	250	GLY	0	0.036	0.015	20.718	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	251	VAL	0	-0.040	-0.011	18.670	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	252	GLY	0	0.011	0.016	18.984	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	253	ASN	0	0.004	-0.007	19.604	0.007	0.007	0.000	0.000	0.000	0.000
17	A	254	ASP	-1	-0.741	-0.845	20.569	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	255	ASN	0	-0.009	-0.028	19.730	0.005	0.005	0.000	0.000	0.000	0.000
19	A	256	ARG	1	0.793	0.872	21.853	0.000	0.000	0.000	0.000	0.000	0.000
20	A	257	TRP	0	-0.062	-0.063	25.412	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	258	ASN	0	-0.033	0.008	24.892	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	259	GLY	0	0.037	0.031	25.971	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	260	GLN	0	-0.050	-0.039	24.323	0.002	0.002	0.000	0.000	0.000	0.000
24	A	261	ILE	0	-0.032	-0.028	19.594	0.011	0.011	0.000	0.000	0.000	0.000
25	A	262	VAL	0	-0.007	-0.008	23.229	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	263	ARG	1	0.833	0.910	23.936	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	264	LEU	0	0.009	0.019	18.604	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	265	GLN	0	-0.014	-0.012	22.573	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	266	PRO	0	-0.008	0.008	23.822	0.004	0.004	0.000	0.000	0.000	0.000
30	A	267	VAL	0	-0.017	-0.009	24.560	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	268	PRO	0	0.027	0.002	26.024	0.006	0.006	0.000	0.000	0.000	0.000
32	A	269	GLY	0	-0.028	-0.008	27.944	0.004	0.004	0.000	0.000	0.000	0.000
33	A	270	GLY	0	0.005	0.018	25.379	0.002	0.002	0.000	0.000	0.000	0.000
34	A	271	PHE	0	-0.055	-0.036	21.300	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	272	SER	0	0.077	0.044	23.737	0.014	0.014	0.000	0.000	0.000	0.000
36	A	273	THR	0	-0.003	-0.033	22.074	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	274	CYS	0	0.004	0.036	21.648	0.004	0.004	0.000	0.000	0.000	0.000
38	A	275	ASN	0	0.028	0.028	21.786	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	276	ARG	1	0.880	0.960	20.518	0.106	0.106	0.000	0.000	0.000	0.000
40	A	277	HIS	0	0.023	0.045	16.986	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	278	TRP	0	0.008	0.012	13.543	0.005	0.005	0.000	0.000	0.000	0.000
42	A	279	ASN	0	0.030	0.019	13.671	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	280	LEU	0	0.021	-0.006	7.649	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	281	ASN	0	-0.031	-0.019	9.238	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	282	GLY	0	0.056	0.029	11.358	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	283	SER	0	-0.080	-0.035	12.274	0.031	0.031	0.000	0.000	0.000	0.000
47	A	284	THR	0	0.031	0.004	15.904	0.018	0.018	0.000	0.000	0.000	0.000
48	A	285	TYR	0	-0.007	-0.009	18.782	0.006	0.006	0.000	0.000	0.000	0.000
49	A	286	GLY	0	-0.025	-0.015	21.678	0.011	0.011	0.000	0.000	0.000	0.000
50	A	287	TRP	0	-0.013	-0.033	23.594	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	288	SER	0	-0.012	-0.018	23.905	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	289	SER	0	-0.046	-0.050	21.272	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	290	PRO	0	0.001	0.010	17.149	0.023	0.023	0.000	0.000	0.000	0.000
54	A	291	ARG	1	0.928	0.945	19.422	0.148	0.148	0.000	0.000	0.000	0.000
55	A	292	PHE	0	-0.034	-0.023	22.232	0.011	0.011	0.000	0.000	0.000	0.000
56	A	293	ALA	0	-0.032	-0.005	25.788	0.002	0.002	0.000	0.000	0.000	0.000
57	A	294	ASP	-1	-0.852	-0.933	27.591	-0.081	-0.081	0.000	0.000	0.000	0.000
58	A	295	ILE	0	-0.051	-0.018	31.206	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	296	ASP	-1	-0.801	-0.877	32.764	-0.061	-0.061	0.000	0.000	0.000	0.000
60	A	297	HIS	0	-0.009	-0.005	34.438	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	298	ARG	1	0.898	0.910	36.778	0.066	0.066	0.000	0.000	0.000	0.000
62	A	299	ARG	1	0.890	0.949	39.669	0.039	0.039	0.000	0.000	0.000	0.000
63	A	300	GLY	0	0.064	0.038	41.468	0.001	0.001	0.000	0.000	0.000	0.000
64	A	301	SER	0	0.000	0.006	42.532	0.001	0.001	0.000	0.000	0.000	0.000
65	A	302	ALA	0	-0.039	-0.029	45.488	0.000	0.000	0.000	0.000	0.000	0.000
66	A	303	SER	0	-0.020	-0.010	47.242	0.001	0.001	0.000	0.000	0.000	0.000
67	A	304	TYR	0	0.028	0.004	49.215	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	305	SER	0	0.004	0.006	51.595	0.001	0.001	0.000	0.000	0.000	0.000
69	A	306	GLY	0	0.006	-0.010	53.778	0.000	0.000	0.000	0.000	0.000	0.000
70	A	307	ASN	0	-0.008	-0.002	56.819	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	308	SER	0	0.031	0.024	58.932	0.000	0.000	0.000	0.000	0.000	0.000
72	A	309	SER	0	0.059	0.024	56.300	0.000	0.000	0.000	0.000	0.000	0.000
73	A	310	THR	0	-0.022	0.000	55.776	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	311	ASN	0	-0.044	-0.028	54.220	0.000	0.000	0.000	0.000	0.000	0.000
75	A	312	VAL	0	0.013	0.033	52.818	0.001	0.001	0.000	0.000	0.000	0.000
76	A	313	LEU	0	-0.027	-0.013	48.276	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	314	GLN	0	-0.025	0.005	46.338	0.001	0.001	0.000	0.000	0.000	0.000
78	A	315	PHE	0	0.024	-0.005	44.367	0.000	0.000	0.000	0.000	0.000	0.000
79	A	316	TRP	0	0.010	0.005	37.980	0.000	0.000	0.000	0.000	0.000	0.000
80	A	317	TYR	0	-0.013	-0.008	41.305	0.001	0.001	0.000	0.000	0.000	0.000
81	A	318	ALA	0	0.056	0.035	38.673	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	319	ASN	0	0.015	0.006	39.364	0.002	0.002	0.000	0.000	0.000	0.000
83	A	320	ALA	0	0.032	0.039	34.413	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	321	GLY	0	-0.034	-0.033	33.819	0.003	0.003	0.000	0.000	0.000	0.000
85	A	322	SER	0	-0.048	-0.048	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	323	ALA	0	-0.019	0.007	32.323	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	324	ILE	0	-0.001	-0.032	32.451	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	325	ASP	-1	-0.920	-0.952	33.078	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	326	ASN	0	-0.090	-0.049	27.424	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	327	PRO	0	-0.012	-0.005	25.830	0.004	0.004	0.000	0.000	0.000	0.000
91	A	328	ILE	0	-0.037	-0.006	22.339	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	329	SER	0	0.038	0.011	24.900	0.009	0.009	0.000	0.000	0.000	0.000
93	A	330	GLN	0	0.018	0.021	27.516	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	331	VAL	0	-0.049	-0.009	29.402	0.005	0.005	0.000	0.000	0.000	0.000
95	A	332	ALA	0	0.026	0.009	30.449	0.006	0.006	0.000	0.000	0.000	0.000
96	A	333	PRO	0	0.034	0.029	30.268	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	334	ASP	-1	-0.742	-0.858	25.796	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	335	GLY	0	0.009	-0.005	27.160	0.001	0.001	0.000	0.000	0.000	0.000
99	A	336	PHE	0	-0.056	-0.020	28.297	0.006	0.006	0.000	0.000	0.000	0.000
100	A	337	PRO	0	0.053	0.036	29.392	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	338	ASP	-1	-0.801	-0.885	26.419	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	339	MET	0	-0.008	0.005	29.638	0.007	0.007	0.000	0.000	0.000	0.000
103	A	340	SER	0	0.026	0.022	32.544	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	341	PHE	0	-0.017	-0.013	35.747	0.000	0.000	0.000	0.000	0.000	0.000
105	A	342	VAL	0	-0.022	-0.007	38.726	0.003	0.003	0.000	0.000	0.000	0.000
106	A	343	PRO	0	0.025	0.009	41.111	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	344	PHE	0	-0.005	-0.001	43.383	0.001	0.001	0.000	0.000	0.000	0.000
108	A	345	ASN	0	-0.007	-0.004	47.068	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	346	SER	0	0.050	0.055	50.519	0.000	0.000	0.000	0.000	0.000	0.000
110	A	347	PRO	0	-0.016	-0.024	51.860	0.001	0.001	0.000	0.000	0.000	0.000
111	A	348	ASN	0	-0.052	-0.044	48.612	0.000	0.000	0.000	0.000	0.000	0.000
112	A	349	ILE	0	0.020	0.017	43.054	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	350	PRO	0	0.024	0.027	41.391	0.002	0.002	0.000	0.000	0.000	0.000
114	A	351	THR	0	0.030	-0.004	40.370	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	352	ALA	0	-0.006	0.006	36.272	0.001	0.001	0.000	0.000	0.000	0.000
116	A	353	GLY	0	0.053	0.039	36.582	0.001	0.001	0.000	0.000	0.000	0.000
117	A	354	TRP	0	0.001	0.000	30.481	0.001	0.001	0.000	0.000	0.000	0.000
118	A	355	VAL	0	0.011	-0.006	35.252	0.000	0.000	0.000	0.000	0.000	0.000
119	A	356	GLY	0	0.068	0.047	35.722	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	357	PHE	0	-0.029	-0.020	36.613	0.004	0.004	0.000	0.000	0.000	0.000
121	A	358	GLY	0	0.069	0.017	37.822	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	359	GLY	0	0.006	0.012	40.081	0.003	0.003	0.000	0.000	0.000	0.000
123	A	360	ILE	0	0.005	0.009	41.816	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	361	TRP	0	-0.031	-0.018	40.218	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	362	ASN	0	-0.018	-0.002	43.402	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	363	SER	0	0.057	0.011	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	364	ASN	0	-0.039	-0.011	44.217	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	365	ASN	0	-0.017	0.004	46.788	0.001	0.001	0.000	0.000	0.000	0.000
129	A	366	GLY	0	0.028	0.014	45.644	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	367	ALA	0	-0.023	-0.013	45.148	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	368	PRO	0	0.022	0.016	43.427	0.002	0.002	0.000	0.000	0.000	0.000
132	A	369	ALA	0	-0.021	-0.004	45.423	0.002	0.002	0.000	0.000	0.000	0.000
133	A	370	ALA	0	0.048	0.017	47.766	0.000	0.000	0.000	0.000	0.000	0.000
134	A	371	THR	0	-0.047	-0.026	48.979	0.000	0.000	0.000	0.000	0.000	0.000
135	A	372	THR	0	-0.040	-0.040	46.591	0.001	0.001	0.000	0.000	0.000	0.000
136	A	373	VAL	0	0.021	0.031	43.063	0.000	0.000	0.000	0.000	0.000	0.000
137	A	374	GLN	0	-0.028	-0.011	43.576	0.001	0.001	0.000	0.000	0.000	0.000
138	A	375	ALA	0	0.001	0.003	41.131	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	376	TYR	0	-0.050	-0.063	39.927	0.004	0.004	0.000	0.000	0.000	0.000
140	A	377	GLU	-1	-0.820	-0.917	38.471	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	378	LEU	0	-0.041	-0.022	34.986	0.000	0.000	0.000	0.000	0.000	0.000
142	A	379	GLY	0	0.015	0.001	35.391	0.001	0.001	0.000	0.000	0.000	0.000
143	A	380	PHE	0	-0.017	-0.004	31.374	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	381	ALA	0	0.011	-0.006	36.416	0.003	0.003	0.000	0.000	0.000	0.000
145	A	382	THR	0	-0.003	0.000	39.890	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	383	GLY	0	0.078	0.031	42.394	0.001	0.001	0.000	0.000	0.000	0.000
147	A	384	ALA	0	-0.055	0.023	43.868	0.000	0.000	0.000	0.000	0.000	0.000
148	A	385	PRO	0	-0.012	-0.040	45.903	0.000	0.000	0.000	0.000	0.000	0.000
149	A	386	ASN	0	-0.016	-0.038	47.942	0.000	0.000	0.000	0.000	0.000	0.000
150	A	387	ASN	0	-0.033	-0.013	49.095	0.001	0.001	0.000	0.000	0.000	0.000
151	A	388	LEU	0	-0.040	0.001	43.774	0.001	0.001	0.000	0.000	0.000	0.000
152	A	389	GLN	0	0.031	0.021	43.625	0.001	0.001	0.000	0.000	0.000	0.000
153	A	390	PRO	0	0.035	0.022	39.336	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	391	THR	0	-0.028	-0.008	36.597	0.003	0.003	0.000	0.000	0.000	0.000
155	A	392	THR	0	0.041	0.016	32.614	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	393	ASN	0	0.015	0.014	32.234	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	394	THR	0	0.079	0.025	29.995	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	395	SER	0	-0.044	-0.028	33.230	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	396	GLY	0	-0.015	-0.001	35.635	0.002	0.002	0.000	0.000	0.000	0.000
160	A	397	ALA	0	-0.029	0.006	35.985	0.000	0.000	0.000	0.000	0.000	0.000
161	A	398	GLN	0	-0.012	-0.010	38.115	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	399	THR	0	-0.022	0.012	34.378	0.000	0.000	0.000	0.000	0.000	0.000
163	A	400	VAL	0	-0.023	-0.025	37.232	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	401	ALA	0	0.062	0.022	38.743	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	402	LYS	1	0.866	0.939	40.772	0.014	0.014	0.000	0.000	0.000	0.000
166	A	403	SER	0	-0.003	0.000	43.102	0.000	0.000	0.000	0.000	0.000	0.000
167	A	404	ILE	0	0.007	-0.011	42.105	0.002	0.002	0.000	0.000	0.000	0.000
168	A	405	TYR	0	-0.002	0.005	44.368	0.002	0.002	0.000	0.000	0.000	0.000
169	A	406	ALA	0	-0.011	0.006	47.920	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	407	VAL	0	-0.012	0.015	48.019	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	408	VAL	0	0.054	0.020	50.642	0.001	0.001	0.000	0.000	0.000	0.000
172	A	409	THR	0	-0.013	-0.034	52.711	0.001	0.001	0.000	0.000	0.000	0.000
173	A	410	GLY	0	0.002	0.022	51.566	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	411	THR	0	-0.040	-0.024	48.914	0.000	0.000	0.000	0.000	0.000	0.000
175	A	412	ASN	0	0.027	0.002	50.623	0.000	0.000	0.000	0.000	0.000	0.000
176	A	413	GLN	0	-0.012	-0.001	48.717	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	414	ASN	0	-0.011	0.023	47.619	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	415	PRO	0	0.026	0.010	44.588	0.001	0.001	0.000	0.000	0.000	0.000
179	A	416	THR	0	-0.063	-0.071	44.819	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	417	GLY	0	0.081	0.035	41.134	0.000	0.000	0.000	0.000	0.000	0.000
181	A	418	LEU	0	-0.058	-0.016	37.673	0.003	0.003	0.000	0.000	0.000	0.000
182	A	419	PHE	0	0.021	0.002	35.061	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	420	VAL	0	-0.025	-0.018	35.197	0.004	0.004	0.000	0.000	0.000	0.000
184	A	421	MET	0	0.003	0.020	33.425	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	422	ALA	0	0.057	0.020	28.405	0.004	0.004	0.000	0.000	0.000	0.000
186	A	423	SER	0	-0.031	-0.004	29.631	0.001	0.001	0.000	0.000	0.000	0.000
187	A	424	GLY	0	0.009	0.012	30.553	0.003	0.003	0.000	0.000	0.000	0.000
188	A	425	VAL	0	-0.086	-0.055	32.438	0.000	0.000	0.000	0.000	0.000	0.000
189	A	426	ILE	0	0.021	0.003	31.920	0.002	0.002	0.000	0.000	0.000	0.000
190	A	427	SER	0	-0.032	-0.017	35.878	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	428	THR	0	-0.032	-0.041	38.312	0.003	0.003	0.000	0.000	0.000	0.000
192	A	429	PRO	0	0.023	0.023	40.993	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	430	ASN	0	0.014	0.014	44.159	0.000	0.000	0.000	0.000	0.000	0.000
194	A	431	ALA	0	0.011	-0.001	45.817	0.001	0.001	0.000	0.000	0.000	0.000
195	A	432	SER	0	0.015	0.013	42.459	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	433	ALA	0	-0.055	-0.045	40.777	0.002	0.002	0.000	0.000	0.000	0.000
197	A	434	VAL	0	0.005	0.018	35.316	0.002	0.002	0.000	0.000	0.000	0.000
198	A	435	THR	0	0.016	0.004	32.863	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	436	TYR	0	0.014	0.001	29.032	0.000	0.000	0.000	0.000	0.000	0.000
200	A	437	THR	0	-0.027	0.038	31.516	0.003	0.003	0.000	0.000	0.000	0.000
201	A	438	PRO	0	0.029	0.000	28.376	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	439	GLN	0	-0.015	-0.025	29.755	0.009	0.009	0.000	0.000	0.000	0.000
203	A	440	PRO	0	0.062	0.006	28.635	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	441	ASP	-1	-0.903	-0.954	30.049	0.022	0.022	0.000	0.000	0.000	0.000
205	A	442	ARG	1	0.790	0.884	32.594	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	443	ILE	0	-0.042	-0.011	26.432	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	444	VAL	0	-0.067	-0.019	30.048	0.004	0.004	0.000	0.000	0.000	0.000
208	A	445	THR	0	-0.033	-0.032	25.924	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	446	THR	0	0.036	0.015	25.876	0.004	0.004	0.000	0.000	0.000	0.000
210	A	447	PRO	0	0.010	-0.011	28.048	0.005	0.005	0.000	0.000	0.000	0.000
211	A	448	GLY	0	-0.013	-0.001	26.211	0.006	0.006	0.000	0.000	0.000	0.000
212	A	449	THR	0	-0.043	-0.015	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	450	PRO	0	0.023	0.031	19.464	0.005	0.005	0.000	0.000	0.000	0.000
214	A	451	ALA	0	0.029	0.019	22.346	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	452	ALA	0	-0.010	0.007	20.661	0.018	0.018	0.000	0.000	0.000	0.000
216	A	453	ALA	0	0.012	-0.004	21.883	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	454	PRO	0	0.070	0.029	21.991	0.024	0.024	0.000	0.000	0.000	0.000
218	A	455	VAL	0	-0.027	0.000	19.384	0.000	0.000	0.000	0.000	0.000	0.000
219	A	456	GLY	0	0.005	0.002	21.860	0.016	0.016	0.000	0.000	0.000	0.000
220	A	457	LYS	1	0.829	0.886	23.465	-0.151	-0.151	0.000	0.000	0.000	0.000
221	A	458	ASN	0	-0.039	-0.018	18.617	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	459	THR	0	-0.014	-0.028	21.284	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	460	PRO	0	0.013	0.022	20.183	0.015	0.015	0.000	0.000	0.000	0.000
224	A	461	ILE	0	-0.032	-0.026	17.894	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	462	MET	0	-0.038	-0.002	20.603	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	463	PHE	0	0.010	-0.004	16.053	0.004	0.004	0.000	0.000	0.000	0.000
227	A	464	ALA	0	0.025	0.002	21.946	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	465	SER	0	-0.012	-0.020	24.774	0.000	0.000	0.000	0.000	0.000	0.000
229	A	466	VAL	0	-0.004	0.005	26.568	0.004	0.004	0.000	0.000	0.000	0.000
230	A	467	VAL	0	0.036	0.026	29.355	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	468	ARG	1	0.910	0.971	31.727	0.034	0.034	0.000	0.000	0.000	0.000
232	A	469	ARG	1	0.958	0.965	34.350	0.014	0.014	0.000	0.000	0.000	0.000
233	A	470	THR	0	-0.019	-0.013	37.790	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	471	GLY	0	0.037	0.038	41.194	0.002	0.002	0.000	0.000	0.000	0.000
235	A	483	THR	0	-0.044	-0.034	33.771	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	484	GLN	0	0.014	0.010	34.461	0.004	0.004	0.000	0.000	0.000	0.000
237	A	485	TYR	0	-0.013	-0.002	29.310	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	486	GLY	0	0.053	0.031	29.425	0.001	0.001	0.000	0.000	0.000	0.000
239	A	487	THR	0	0.012	-0.004	25.711	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	488	GLY	0	0.065	0.035	23.126	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	489	SER	0	-0.040	-0.042	19.762	0.010	0.010	0.000	0.000	0.000	0.000
242	A	490	GLN	0	-0.031	-0.022	14.723	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	491	PRO	0	0.035	0.024	15.298	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	492	LEU	0	0.012	0.002	16.301	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	493	PRO	0	0.005	0.003	14.797	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	494	VAL	0	0.033	0.013	10.977	-0.092	-0.092	0.000	0.000	0.000	0.000
247	A	495	THR	0	-0.035	-0.018	12.344	-0.083	-0.083	0.000	0.000	0.000	0.000
248	A	496	ILE	0	-0.019	-0.015	13.998	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	497	GLY	0	0.021	0.024	10.383	-0.063	-0.063	0.000	0.000	0.000	0.000
250	A	498	LEU	0	-0.045	-0.037	8.550	-0.227	-0.227	0.000	0.000	0.000	0.000
251	A	499	SER	0	-0.094	-0.052	10.563	0.010	0.010	0.000	0.000	0.000	0.000
252	A	500	LEU	0	-0.029	-0.014	10.938	0.016	0.016	0.000	0.000	0.000	0.000
253	A	501	ASN	0	-0.036	-0.006	6.677	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	502	ASN	0	0.001	0.010	8.280	0.125	0.125	0.000	0.000	0.000	0.000
255	A	503	TYR	0	-0.004	-0.013	3.246	-0.251	0.358	0.019	-0.167	-0.460	0.000
256	A	504	SER	0	0.002	0.003	6.104	0.488	0.488	0.000	0.000	0.000	0.000
257	A	505	SER	0	-0.031	-0.017	6.363	0.099	0.099	0.000	0.000	0.000	0.000
258	A	506	ALA	0	-0.036	-0.011	3.272	0.080	0.380	0.031	-0.108	-0.223	-0.001
259	A	507	LEU	0	-0.057	-0.017	5.164	0.449	0.490	-0.001	-0.002	-0.038	0.000
260	A	508	MET	0	0.030	0.026	7.905	-0.204	-0.204	0.000	0.000	0.000	0.000
261	A	509	PRO	0	0.066	0.010	11.650	0.024	0.024	0.000	0.000	0.000	0.000
262	A	510	GLY	0	0.016	0.019	14.550	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	511	GLN	0	-0.033	-0.004	10.361	0.094	0.094	0.000	0.000	0.000	0.000
264	A	512	PHE	0	0.023	0.010	11.594	-0.057	-0.057	0.000	0.000	0.000	0.000
265	A	513	PHE	0	0.013	0.000	3.462	0.454	0.973	0.038	-0.159	-0.399	0.000
266	A	514	VAL	0	0.014	0.009	8.466	-0.268	-0.268	0.000	0.000	0.000	0.000
267	A	515	TRP	0	0.019	0.013	7.140	0.421	0.421	0.000	0.000	0.000	0.000
268	A	516	GLN	0	0.009	0.012	10.264	-0.072	-0.072	0.000	0.000	0.000	0.000
269	A	517	LEU	0	-0.033	-0.016	13.359	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	518	THR	0	0.016	-0.011	15.839	0.007	0.007	0.000	0.000	0.000	0.000
271	A	519	PHE	0	0.019	0.003	18.326	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	520	ALA	0	0.027	0.031	21.816	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	521	SER	0	-0.024	-0.014	24.972	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	522	GLY	0	0.043	0.022	23.804	0.005	0.005	0.000	0.000	0.000	0.000
275	A	523	PHE	0	-0.031	-0.026	18.384	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	524	MET	0	-0.019	0.002	18.021	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	525	GLU	-1	-0.851	-0.921	13.786	0.425	0.425	0.000	0.000	0.000	0.000
278	A	526	ILE	0	-0.039	-0.008	12.604	-0.040	-0.040	0.000	0.000	0.000	0.000
279	A	527	GLY	0	0.017	-0.003	11.967	0.125	0.125	0.000	0.000	0.000	0.000
280	A	528	LEU	0	-0.038	0.007	8.867	-0.101	-0.101	0.000	0.000	0.000	0.000
281	A	529	SER	0	-0.010	-0.034	10.909	0.144	0.144	0.000	0.000	0.000	0.000
282	A	530	VAL	0	0.087	0.030	10.779	-0.024	-0.024	0.000	0.000	0.000	0.000
283	A	531	ASP	-1	-0.840	-0.902	12.321	0.104	0.104	0.000	0.000	0.000	0.000
284	A	532	GLY	0	0.007	0.014	12.934	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	533	TYR	0	-0.021	-0.015	13.971	-0.028	-0.028	0.000	0.000	0.000	0.000
286	A	534	PHE	0	0.061	0.017	11.873	0.060	0.060	0.000	0.000	0.000	0.000
287	A	535	TYR	0	-0.071	-0.043	15.744	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	536	ALA	0	0.074	0.025	16.747	0.036	0.036	0.000	0.000	0.000	0.000
289	A	537	GLY	0	0.021	0.034	19.242	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	538	THR	0	0.010	-0.009	21.264	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	539	GLU	-1	-0.799	-0.875	24.382	0.110	0.110	0.000	0.000	0.000	0.000
292	A	540	ALA	0	0.004	0.007	26.440	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	541	SER	0	-0.026	-0.002	27.651	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	542	THR	0	-0.003	-0.009	27.849	0.006	0.006	0.000	0.000	0.000	0.000
295	A	543	THR	0	0.001	-0.005	27.947	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	544	LEU	0	-0.025	0.000	26.535	0.008	0.008	0.000	0.000	0.000	0.000
297	A	545	ILE	0	0.013	-0.005	21.843	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	546	ASP	-1	-0.772	-0.866	24.327	0.017	0.017	0.000	0.000	0.000	0.000
299	A	547	LEU	0	-0.026	-0.017	19.366	0.008	0.008	0.000	0.000	0.000	0.000
300	A	548	THR	0	-0.041	-0.042	22.664	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	549	GLU	-1	-0.889	-0.956	24.895	0.019	0.019	0.000	0.000	0.000	0.000
302	A	550	LEU	0	-0.096	-0.033	17.062	0.009	0.009	0.000	0.000	0.000	0.000
303	A	551	ILE	0	-0.006	-0.014	19.780	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	552	ASP	-1	-0.931	-0.981	14.516	0.025	0.025	0.000	0.000	0.000	0.000
305	A	553	VAL	0	-0.020	0.010	10.833	0.043	0.043	0.000	0.000	0.000	0.000
306	A	554	ARG	1	0.925	0.963	9.853	-0.182	-0.182	0.000	0.000	0.000	0.000
307	A	555	PRO	0	-0.020	-0.012	5.004	0.155	0.155	0.000	0.000	0.000	0.000
308	A	556	VAL	0	-0.020	-0.020	7.116	-0.240	-0.240	0.000	0.000	0.000	0.000
309	A	557	GLY	0	-0.008	-0.004	5.610	-0.153	-0.153	0.000	0.000	0.000	0.000
310	A	558	PRO	0	0.011	0.000	5.893	-0.229	-0.229	0.000	0.000	0.000	0.000
311	A	559	ARG	1	0.876	0.955	8.877	-1.003	-1.003	0.000	0.000	0.000	0.000
312	A	560	PRO	0	0.009	-0.003	12.557	0.013	0.013	0.000	0.000	0.000	0.000
313	A	561	SER	0	-0.008	-0.015	15.513	-0.034	-0.034	0.000	0.000	0.000	0.000
314	A	562	LYS	1	0.971	0.972	16.625	-0.273	-0.273	0.000	0.000	0.000	0.000
315	A	563	SER	0	-0.031	0.000	17.181	-0.041	-0.041	0.000	0.000	0.000	0.000
316	A	564	THR	0	-0.032	-0.014	18.360	0.010	0.010	0.000	0.000	0.000	0.000
317	A	565	LEU	0	-0.021	0.008	14.552	0.018	0.018	0.000	0.000	0.000	0.000
318	A	566	VAL	0	-0.003	-0.016	17.376	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	567	PHE	0	0.015	-0.009	19.275	0.006	0.006	0.000	0.000	0.000	0.000
320	A	568	ASN	0	-0.056	-0.024	21.926	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	569	LEU	0	0.058	0.042	21.689	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	570	GLY	0	0.045	0.033	25.380	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	571	GLY	0	0.016	0.009	28.873	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	572	THR	0	-0.099	-0.058	27.910	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	573	THR	0	0.062	0.042	26.238	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	574	ASN	0	-0.085	-0.057	29.449	0.003	0.003	0.000	0.000	0.000	0.000
327	A	575	GLY	0	-0.001	-0.008	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	576	PHE	0	-0.025	0.004	32.001	0.002	0.002	0.000	0.000	0.000	0.000
329	A	577	SER	0	0.019	0.008	30.753	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	578	TYR	0	-0.005	-0.002	31.147	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	579	VAL	0	-0.014	0.007	27.531	-0.002	-0.002	0.000	0.000	0.000	0.000

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