FMO DATABASE

FMODB ID: 49M3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4625055.668913
FMO2-HF: Nuclear repulsion	4503991.28227
FMO2-HF: Total energy	-121064.386643
FMO2-MP2: Total energy	-121421.205103

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.
-11.494	-6.162	3.196	-3.577	-4.952	0.025

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 : 0.011 / q_NPA : -0.012

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	-0.005	0.004	2.194	-8.852	-5.468	3.082	-2.953	-3.514	0.023
4	A	241	GLY	0	0.013	0.003	3.900	-1.814	-1.449	0.017	-0.101	-0.281	0.001
5	A	242	LEU	0	-0.030	-0.002	6.250	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	243	LEU	0	-0.007	0.007	7.996	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	244	THR	0	0.036	0.018	9.441	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	245	THR	0	0.072	0.017	11.862	0.039	0.039	0.000	0.000	0.000	0.000
9	A	246	PRO	0	0.042	0.034	14.683	0.025	0.025	0.000	0.000	0.000	0.000
10	A	247	VAL	0	-0.058	-0.020	13.078	0.009	0.009	0.000	0.000	0.000	0.000
11	A	248	LEU	0	-0.011	-0.013	15.046	0.025	0.025	0.000	0.000	0.000	0.000
12	A	249	THR	0	-0.012	-0.016	17.999	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	250	GLY	0	0.039	0.019	20.636	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	251	VAL	0	-0.064	-0.024	18.626	0.003	0.003	0.000	0.000	0.000	0.000
15	A	252	GLY	0	0.002	0.009	18.874	0.008	0.008	0.000	0.000	0.000	0.000
16	A	253	ASN	0	0.019	-0.003	19.498	0.002	0.002	0.000	0.000	0.000	0.000
17	A	254	ASP	-1	-0.745	-0.831	20.544	0.188	0.188	0.000	0.000	0.000	0.000
18	A	255	ASN	0	-0.010	-0.025	19.547	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	256	ARG	1	0.789	0.867	21.853	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	257	TRP	0	-0.060	-0.070	25.412	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	258	ASN	0	-0.005	0.026	24.891	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	259	GLY	0	0.029	0.027	25.971	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	260	GLN	0	-0.020	-0.020	24.173	0.009	0.009	0.000	0.000	0.000	0.000
24	A	261	ILE	0	-0.022	-0.023	19.410	0.003	0.003	0.000	0.000	0.000	0.000
25	A	262	VAL	0	-0.024	-0.011	23.123	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	263	ARG	1	0.893	0.968	23.736	-0.098	-0.098	0.000	0.000	0.000	0.000
27	A	264	LEU	0	0.016	0.028	18.657	0.020	0.020	0.000	0.000	0.000	0.000
28	A	265	GLN	0	-0.001	-0.005	22.478	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	266	PRO	0	-0.023	0.001	23.734	0.020	0.020	0.000	0.000	0.000	0.000
30	A	267	VAL	0	-0.016	-0.012	24.466	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	268	PRO	0	0.038	0.001	25.954	0.015	0.015	0.000	0.000	0.000	0.000
32	A	269	GLY	0	-0.019	-0.005	27.860	0.004	0.004	0.000	0.000	0.000	0.000
33	A	270	GLY	0	0.004	0.018	25.430	0.004	0.004	0.000	0.000	0.000	0.000
34	A	271	PHE	0	-0.056	-0.035	21.366	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	272	SER	0	0.087	0.053	23.778	0.028	0.028	0.000	0.000	0.000	0.000
36	A	273	THR	0	-0.008	-0.039	22.071	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	274	CYS	0	0.002	0.034	21.691	0.019	0.019	0.000	0.000	0.000	0.000
38	A	275	ASN	0	0.027	0.016	22.089	0.017	0.017	0.000	0.000	0.000	0.000
39	A	276	ARG	1	0.859	0.945	20.797	-0.172	-0.172	0.000	0.000	0.000	0.000
40	A	277	HIS	0	0.038	0.057	17.047	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	278	TRP	0	0.002	0.009	14.194	-0.037	-0.037	0.000	0.000	0.000	0.000
42	A	279	ASN	0	0.044	0.034	13.724	0.090	0.090	0.000	0.000	0.000	0.000
43	A	280	LEU	0	0.013	-0.019	7.587	0.020	0.020	0.000	0.000	0.000	0.000
44	A	281	ASN	0	-0.049	-0.029	9.787	0.244	0.244	0.000	0.000	0.000	0.000
45	A	282	GLY	0	0.053	0.034	12.130	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	283	SER	0	-0.083	-0.039	13.201	-0.127	-0.127	0.000	0.000	0.000	0.000
47	A	284	THR	0	0.030	0.007	16.690	0.027	0.027	0.000	0.000	0.000	0.000
48	A	285	TYR	0	-0.005	-0.012	19.333	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	286	GLY	0	-0.033	-0.019	22.212	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	287	TRP	0	-0.026	-0.041	24.130	0.007	0.007	0.000	0.000	0.000	0.000
51	A	288	SER	0	-0.003	0.003	24.497	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	289	SER	0	-0.039	-0.032	21.672	0.023	0.023	0.000	0.000	0.000	0.000
53	A	290	PRO	0	0.002	0.007	17.516	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	291	ARG	1	0.949	0.955	19.428	-0.131	-0.131	0.000	0.000	0.000	0.000
55	A	292	PHE	0	-0.038	-0.024	22.226	0.010	0.010	0.000	0.000	0.000	0.000
56	A	293	ALA	0	-0.030	-0.006	25.782	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	294	ASP	-1	-0.868	-0.941	27.654	0.066	0.066	0.000	0.000	0.000	0.000
58	A	295	ILE	0	-0.044	-0.014	31.380	0.005	0.005	0.000	0.000	0.000	0.000
59	A	296	ASP	-1	-0.812	-0.898	32.994	0.059	0.059	0.000	0.000	0.000	0.000
60	A	297	HIS	0	-0.021	-0.002	34.802	0.001	0.001	0.000	0.000	0.000	0.000
61	A	298	ARG	1	0.905	0.932	36.992	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	299	ARG	1	0.897	0.948	40.177	-0.069	-0.069	0.000	0.000	0.000	0.000
63	A	300	GLY	0	0.066	0.034	42.058	0.004	0.004	0.000	0.000	0.000	0.000
64	A	301	SER	0	-0.048	-0.011	43.065	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	302	ALA	0	0.009	-0.013	45.989	0.003	0.003	0.000	0.000	0.000	0.000
66	A	303	SER	0	-0.003	0.000	47.675	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	304	TYR	0	0.042	0.016	49.613	0.001	0.001	0.000	0.000	0.000	0.000
68	A	305	SER	0	-0.006	0.002	51.938	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	306	GLY	0	0.006	-0.010	54.038	0.000	0.000	0.000	0.000	0.000	0.000
70	A	307	ASN	0	0.003	0.011	57.005	0.000	0.000	0.000	0.000	0.000	0.000
71	A	308	SER	0	0.018	0.013	59.104	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	309	SER	0	0.042	0.006	56.464	0.001	0.001	0.000	0.000	0.000	0.000
73	A	310	THR	0	0.010	0.010	55.988	0.000	0.000	0.000	0.000	0.000	0.000
74	A	311	ASN	0	-0.055	-0.026	54.326	0.000	0.000	0.000	0.000	0.000	0.000
75	A	312	VAL	0	0.000	0.032	52.201	0.001	0.001	0.000	0.000	0.000	0.000
76	A	313	LEU	0	-0.019	-0.015	48.343	0.000	0.000	0.000	0.000	0.000	0.000
77	A	314	GLN	0	-0.022	0.008	46.683	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	315	PHE	0	0.015	-0.008	44.593	0.003	0.003	0.000	0.000	0.000	0.000
79	A	316	TRP	0	0.012	0.004	38.625	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	317	TYR	0	-0.020	-0.013	41.822	0.003	0.003	0.000	0.000	0.000	0.000
81	A	318	ALA	0	0.060	0.036	39.279	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	319	ASN	0	0.001	0.004	39.972	0.003	0.003	0.000	0.000	0.000	0.000
83	A	320	ALA	0	0.035	0.031	34.950	0.001	0.001	0.000	0.000	0.000	0.000
84	A	321	GLY	0	-0.043	-0.036	34.627	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	322	SER	0	-0.048	-0.043	35.633	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	323	ALA	0	-0.026	0.006	32.967	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	324	ILE	0	0.003	-0.032	33.130	0.006	0.006	0.000	0.000	0.000	0.000
88	A	325	ASP	-1	-0.916	-0.948	33.741	0.081	0.081	0.000	0.000	0.000	0.000
89	A	326	ASN	0	-0.104	-0.050	28.012	0.002	0.002	0.000	0.000	0.000	0.000
90	A	327	PRO	0	0.002	-0.005	26.276	0.006	0.006	0.000	0.000	0.000	0.000
91	A	328	ILE	0	-0.037	0.000	22.972	0.011	0.011	0.000	0.000	0.000	0.000
92	A	329	SER	0	0.032	0.006	25.607	0.008	0.008	0.000	0.000	0.000	0.000
93	A	330	GLN	0	0.025	0.022	28.326	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	331	VAL	0	-0.046	-0.009	29.902	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	332	ALA	0	0.028	0.006	31.112	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	333	PRO	0	0.028	0.029	30.888	0.006	0.006	0.000	0.000	0.000	0.000
97	A	334	ASP	-1	-0.760	-0.879	26.226	0.153	0.153	0.000	0.000	0.000	0.000
98	A	335	GLY	0	0.012	-0.007	27.512	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	336	PHE	0	-0.059	-0.024	28.611	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	337	PRO	0	0.056	0.040	29.735	0.015	0.015	0.000	0.000	0.000	0.000
101	A	338	ASP	-1	-0.795	-0.878	26.515	0.199	0.199	0.000	0.000	0.000	0.000
102	A	339	MET	0	0.003	0.009	29.754	0.006	0.006	0.000	0.000	0.000	0.000
103	A	340	SER	0	0.017	0.023	32.588	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	341	PHE	0	-0.034	-0.022	35.792	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	342	VAL	0	-0.023	-0.014	38.717	0.000	0.000	0.000	0.000	0.000	0.000
106	A	343	PRO	0	0.011	-0.001	41.155	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	344	PHE	0	-0.027	-0.009	43.452	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	345	ASN	0	-0.026	-0.017	47.083	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	346	SER	0	0.038	0.045	50.519	0.000	0.000	0.000	0.000	0.000	0.000
110	A	347	PRO	0	-0.014	-0.026	51.860	0.000	0.000	0.000	0.000	0.000	0.000
111	A	348	ASN	0	-0.036	-0.029	48.521	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	349	ILE	0	0.022	0.016	42.989	0.000	0.000	0.000	0.000	0.000	0.000
113	A	350	PRO	0	0.022	0.033	41.292	0.000	0.000	0.000	0.000	0.000	0.000
114	A	351	THR	0	0.040	0.008	40.199	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	352	ALA	0	-0.009	0.008	36.194	0.004	0.004	0.000	0.000	0.000	0.000
116	A	353	GLY	0	0.054	0.034	36.583	0.007	0.007	0.000	0.000	0.000	0.000
117	A	354	TRP	0	0.011	0.005	30.473	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	355	VAL	0	-0.002	-0.008	35.252	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	356	GLY	0	0.068	0.044	35.722	0.002	0.002	0.000	0.000	0.000	0.000
120	A	357	PHE	0	-0.026	-0.017	36.650	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	358	GLY	0	0.066	0.014	37.821	0.002	0.002	0.000	0.000	0.000	0.000
122	A	359	GLY	0	0.005	0.012	40.125	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	360	ILE	0	0.001	0.008	41.986	0.003	0.003	0.000	0.000	0.000	0.000
124	A	361	TRP	0	-0.025	-0.017	40.099	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	362	ASN	0	-0.039	-0.007	43.653	0.002	0.002	0.000	0.000	0.000	0.000
126	A	363	SER	0	0.068	0.016	42.754	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	364	ASN	0	-0.030	-0.010	44.472	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	365	ASN	0	-0.017	0.006	46.948	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	366	GLY	0	0.027	0.015	45.685	0.001	0.001	0.000	0.000	0.000	0.000
130	A	367	ALA	0	-0.015	-0.011	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	368	PRO	0	0.021	0.018	43.519	0.001	0.001	0.000	0.000	0.000	0.000
132	A	369	ALA	0	-0.016	-0.006	45.476	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	370	ALA	0	0.044	0.018	47.833	0.002	0.002	0.000	0.000	0.000	0.000
134	A	371	THR	0	-0.049	-0.023	48.957	0.000	0.000	0.000	0.000	0.000	0.000
135	A	372	THR	0	-0.034	-0.039	46.688	0.002	0.002	0.000	0.000	0.000	0.000
136	A	373	VAL	0	0.021	0.027	43.036	0.003	0.003	0.000	0.000	0.000	0.000
137	A	374	GLN	0	-0.024	-0.002	43.614	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	375	ALA	0	0.004	0.002	41.164	0.002	0.002	0.000	0.000	0.000	0.000
139	A	376	TYR	0	-0.054	-0.060	40.090	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	377	GLU	-1	-0.788	-0.900	38.740	0.090	0.090	0.000	0.000	0.000	0.000
141	A	378	LEU	0	-0.037	-0.024	35.279	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	379	GLY	0	0.009	-0.001	35.533	0.005	0.005	0.000	0.000	0.000	0.000
143	A	380	PHE	0	-0.024	-0.004	31.677	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	381	ALA	0	0.007	-0.011	36.604	0.000	0.000	0.000	0.000	0.000	0.000
145	A	382	THR	0	0.000	0.009	40.032	0.001	0.001	0.000	0.000	0.000	0.000
146	A	383	GLY	0	0.088	0.037	42.564	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	384	ALA	0	-0.079	0.001	44.146	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	385	PRO	0	-0.012	-0.041	46.247	0.000	0.000	0.000	0.000	0.000	0.000
149	A	386	ASN	0	-0.020	-0.041	48.317	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	387	ASN	0	-0.021	-0.004	49.306	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	388	LEU	0	-0.035	0.002	43.747	0.003	0.003	0.000	0.000	0.000	0.000
152	A	389	GLN	0	0.010	0.011	43.727	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	390	PRO	0	0.040	0.023	39.455	0.003	0.003	0.000	0.000	0.000	0.000
154	A	391	THR	0	-0.027	-0.011	36.530	0.001	0.001	0.000	0.000	0.000	0.000
155	A	392	THR	0	0.028	0.008	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	393	ASN	0	0.035	0.022	32.277	0.018	0.018	0.000	0.000	0.000	0.000
157	A	394	THR	0	0.063	0.024	30.362	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	395	SER	0	-0.023	-0.018	33.483	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	396	GLY	0	-0.014	-0.003	35.935	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	397	ALA	0	-0.030	0.007	36.313	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	398	GLN	0	0.013	0.007	38.428	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	399	THR	0	-0.031	0.006	34.946	0.003	0.003	0.000	0.000	0.000	0.000
163	A	400	VAL	0	-0.008	-0.020	37.712	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	401	ALA	0	0.057	0.021	39.028	0.004	0.004	0.000	0.000	0.000	0.000
165	A	402	LYS	1	0.908	0.964	41.057	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	403	SER	0	-0.005	0.010	43.187	0.002	0.002	0.000	0.000	0.000	0.000
167	A	404	ILE	0	0.011	-0.012	41.959	0.000	0.000	0.000	0.000	0.000	0.000
168	A	405	TYR	0	-0.019	-0.004	44.027	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	406	ALA	0	-0.013	-0.003	47.920	0.001	0.001	0.000	0.000	0.000	0.000
170	A	407	VAL	0	-0.033	-0.001	48.141	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	408	VAL	0	0.044	0.019	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	409	THR	0	0.000	-0.028	52.807	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	410	GLY	0	-0.010	0.009	51.798	0.001	0.001	0.000	0.000	0.000	0.000
174	A	411	THR	0	-0.041	-0.019	49.041	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	412	ASN	0	0.041	0.003	50.973	0.004	0.004	0.000	0.000	0.000	0.000
176	A	413	GLN	0	-0.021	-0.026	49.078	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	414	ASN	0	-0.007	0.031	48.010	0.004	0.004	0.000	0.000	0.000	0.000
178	A	415	PRO	0	0.024	0.010	45.109	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	416	THR	0	-0.060	-0.060	45.255	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	417	GLY	0	0.076	0.031	41.506	0.004	0.004	0.000	0.000	0.000	0.000
181	A	418	LEU	0	-0.056	-0.011	38.118	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	419	PHE	0	0.029	0.008	35.268	0.002	0.002	0.000	0.000	0.000	0.000
183	A	420	VAL	0	-0.024	-0.018	35.208	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	421	MET	0	-0.003	0.011	33.293	0.003	0.003	0.000	0.000	0.000	0.000
185	A	422	ALA	0	0.053	0.021	28.463	0.004	0.004	0.000	0.000	0.000	0.000
186	A	423	SER	0	-0.077	-0.024	29.507	0.010	0.010	0.000	0.000	0.000	0.000
187	A	424	GLY	0	0.051	0.030	30.516	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	425	VAL	0	-0.074	-0.049	32.438	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	426	ILE	0	0.021	-0.001	31.918	0.001	0.001	0.000	0.000	0.000	0.000
190	A	427	SER	0	-0.051	-0.040	35.838	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	428	THR	0	-0.033	-0.046	38.167	0.005	0.005	0.000	0.000	0.000	0.000
192	A	429	PRO	0	-0.002	0.016	40.877	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	430	ASN	0	0.036	0.032	44.045	0.002	0.002	0.000	0.000	0.000	0.000
194	A	431	ALA	0	0.022	0.001	45.706	0.000	0.000	0.000	0.000	0.000	0.000
195	A	432	SER	0	0.004	0.010	42.270	0.003	0.003	0.000	0.000	0.000	0.000
196	A	433	ALA	0	-0.050	-0.044	40.699	0.003	0.003	0.000	0.000	0.000	0.000
197	A	434	VAL	0	0.018	0.023	35.245	0.002	0.002	0.000	0.000	0.000	0.000
198	A	435	THR	0	0.027	0.014	32.392	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	436	TYR	0	-0.002	-0.012	29.007	0.002	0.002	0.000	0.000	0.000	0.000
200	A	437	THR	0	-0.028	0.039	31.413	0.000	0.000	0.000	0.000	0.000	0.000
201	A	438	PRO	0	0.018	-0.009	28.288	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	439	GLN	0	0.001	-0.012	29.764	0.010	0.010	0.000	0.000	0.000	0.000
203	A	440	PRO	0	0.053	0.001	28.702	0.001	0.001	0.000	0.000	0.000	0.000
204	A	441	ASP	-1	-0.912	-0.955	30.095	0.137	0.137	0.000	0.000	0.000	0.000
205	A	442	ARG	1	0.811	0.900	32.630	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	443	ILE	0	-0.040	-0.008	26.437	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	444	VAL	0	-0.071	-0.019	30.092	0.000	0.000	0.000	0.000	0.000	0.000
208	A	445	THR	0	-0.054	-0.034	26.113	0.017	0.017	0.000	0.000	0.000	0.000
209	A	446	THR	0	0.030	0.008	26.106	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	447	PRO	0	0.011	-0.010	28.087	0.011	0.011	0.000	0.000	0.000	0.000
211	A	448	GLY	0	-0.013	-0.003	26.406	0.002	0.002	0.000	0.000	0.000	0.000
212	A	449	THR	0	-0.035	-0.018	22.755	0.027	0.027	0.000	0.000	0.000	0.000
213	A	450	PRO	0	0.027	0.032	19.639	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	451	ALA	0	0.030	0.019	22.385	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	452	ALA	0	-0.020	0.002	20.671	0.034	0.034	0.000	0.000	0.000	0.000
216	A	453	ALA	0	0.004	-0.006	21.945	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	454	PRO	0	0.066	0.015	22.030	0.037	0.037	0.000	0.000	0.000	0.000
218	A	455	VAL	0	-0.019	0.006	19.401	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	456	GLY	0	0.002	-0.003	21.809	0.006	0.006	0.000	0.000	0.000	0.000
220	A	457	LYS	1	0.937	0.959	23.408	-0.170	-0.170	0.000	0.000	0.000	0.000
221	A	458	ASN	0	-0.026	-0.009	18.538	-0.031	-0.031	0.000	0.000	0.000	0.000
222	A	459	THR	0	-0.024	-0.037	21.225	0.004	0.004	0.000	0.000	0.000	0.000
223	A	460	PRO	0	0.002	0.022	20.107	0.022	0.022	0.000	0.000	0.000	0.000
224	A	461	ILE	0	-0.019	-0.027	17.706	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	462	MET	0	-0.040	-0.005	20.498	0.022	0.022	0.000	0.000	0.000	0.000
226	A	463	PHE	0	0.004	-0.007	15.941	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	464	ALA	0	0.030	0.007	21.836	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	465	SER	0	-0.008	-0.023	24.668	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	466	VAL	0	-0.018	0.006	26.458	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	467	VAL	0	0.033	0.021	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	468	ARG	1	0.933	0.973	31.612	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	469	ARG	1	0.968	0.983	34.115	-0.066	-0.066	0.000	0.000	0.000	0.000
233	A	470	THR	0	-0.041	-0.011	37.674	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	471	GLY	0	0.061	0.042	41.077	0.003	0.003	0.000	0.000	0.000	0.000
235	A	483	THR	0	-0.062	-0.043	33.758	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	484	GLN	0	0.013	-0.002	34.225	0.009	0.009	0.000	0.000	0.000	0.000
237	A	485	TYR	0	-0.014	-0.007	29.056	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	486	GLY	0	0.047	0.032	29.310	0.000	0.000	0.000	0.000	0.000	0.000
239	A	487	THR	0	0.019	-0.001	25.560	0.000	0.000	0.000	0.000	0.000	0.000
240	A	488	GLY	0	0.060	0.034	23.126	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	489	SER	0	-0.035	-0.042	19.784	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	490	GLN	0	-0.025	-0.012	14.873	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	491	PRO	0	0.033	0.028	15.177	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	492	LEU	0	0.010	0.003	16.301	0.039	0.039	0.000	0.000	0.000	0.000
245	A	493	PRO	0	0.002	-0.002	14.765	0.020	0.020	0.000	0.000	0.000	0.000
246	A	494	VAL	0	0.046	0.020	11.107	0.002	0.002	0.000	0.000	0.000	0.000
247	A	495	THR	0	-0.030	-0.023	12.356	0.054	0.054	0.000	0.000	0.000	0.000
248	A	496	ILE	0	-0.017	-0.014	13.908	0.024	0.024	0.000	0.000	0.000	0.000
249	A	497	GLY	0	0.020	0.024	10.299	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	498	LEU	0	-0.049	-0.037	8.965	0.087	0.087	0.000	0.000	0.000	0.000
251	A	499	SER	0	-0.086	-0.053	11.023	0.028	0.028	0.000	0.000	0.000	0.000
252	A	500	LEU	0	-0.043	-0.021	10.708	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	501	ASN	0	-0.024	-0.002	7.104	-0.074	-0.074	0.000	0.000	0.000	0.000
254	A	502	ASN	0	0.016	0.016	9.030	0.270	0.270	0.000	0.000	0.000	0.000
255	A	503	TYR	0	-0.001	-0.011	3.388	0.008	0.627	0.014	-0.179	-0.454	0.000
256	A	504	SER	0	0.001	0.003	6.903	0.273	0.273	0.000	0.000	0.000	0.000
257	A	505	SER	0	-0.007	-0.014	6.289	0.070	0.070	0.000	0.000	0.000	0.000
258	A	506	ALA	0	-0.063	-0.019	3.336	-0.332	-0.052	0.026	-0.103	-0.203	0.000
259	A	507	LEU	0	-0.051	-0.016	5.171	-0.212	-0.180	-0.001	-0.002	-0.028	0.000
260	A	508	MET	0	0.039	0.030	7.925	-0.210	-0.210	0.000	0.000	0.000	0.000
261	A	509	PRO	0	0.065	0.015	11.668	0.008	0.008	0.000	0.000	0.000	0.000
262	A	510	GLY	0	0.013	0.014	14.576	-0.059	-0.059	0.000	0.000	0.000	0.000
263	A	511	GLN	0	-0.046	-0.020	10.564	0.055	0.055	0.000	0.000	0.000	0.000
264	A	512	PHE	0	0.028	0.016	11.622	0.030	0.030	0.000	0.000	0.000	0.000
265	A	513	PHE	0	0.008	-0.007	3.441	0.017	0.669	0.058	-0.239	-0.472	0.001
266	A	514	VAL	0	0.016	0.012	8.425	-0.204	-0.204	0.000	0.000	0.000	0.000
267	A	515	TRP	0	0.013	0.011	6.638	0.242	0.242	0.000	0.000	0.000	0.000
268	A	516	GLN	0	-0.023	-0.013	10.136	-0.038	-0.038	0.000	0.000	0.000	0.000
269	A	517	LEU	0	-0.045	-0.023	13.248	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	518	THR	0	0.027	-0.007	15.708	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	519	PHE	0	0.011	0.004	18.213	0.000	0.000	0.000	0.000	0.000	0.000
272	A	520	ALA	0	0.036	0.028	21.694	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	521	SER	0	-0.027	-0.012	24.858	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	522	GLY	0	0.033	0.014	23.700	0.013	0.013	0.000	0.000	0.000	0.000
275	A	523	PHE	0	-0.033	-0.029	18.279	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	524	MET	0	-0.002	0.007	17.796	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	525	GLU	-1	-0.857	-0.922	13.781	0.303	0.303	0.000	0.000	0.000	0.000
278	A	526	ILE	0	-0.033	-0.004	12.529	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	527	GLY	0	0.007	-0.004	11.896	0.099	0.099	0.000	0.000	0.000	0.000
280	A	528	LEU	0	-0.029	0.012	8.838	-0.081	-0.081	0.000	0.000	0.000	0.000
281	A	529	SER	0	0.034	0.008	10.950	0.193	0.193	0.000	0.000	0.000	0.000
282	A	530	VAL	0	0.090	0.030	10.882	0.084	0.084	0.000	0.000	0.000	0.000
283	A	531	ASP	-1	-0.887	-0.943	12.359	0.588	0.588	0.000	0.000	0.000	0.000
284	A	532	GLY	0	-0.002	0.003	12.978	-0.061	-0.061	0.000	0.000	0.000	0.000
285	A	533	TYR	0	-0.028	-0.021	14.015	-0.062	-0.062	0.000	0.000	0.000	0.000
286	A	534	PHE	0	0.069	0.020	11.918	0.099	0.099	0.000	0.000	0.000	0.000
287	A	535	TYR	0	-0.083	-0.035	15.656	-0.062	-0.062	0.000	0.000	0.000	0.000
288	A	536	ALA	0	0.082	0.030	16.670	0.027	0.027	0.000	0.000	0.000	0.000
289	A	537	GLY	0	0.018	0.033	19.172	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	538	THR	0	-0.001	-0.014	21.210	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	539	GLU	-1	-0.900	-0.944	24.322	0.133	0.133	0.000	0.000	0.000	0.000
292	A	540	ALA	0	-0.002	0.009	26.379	0.010	0.010	0.000	0.000	0.000	0.000
293	A	541	SER	0	-0.017	0.005	27.628	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	542	THR	0	-0.006	-0.013	27.771	0.012	0.012	0.000	0.000	0.000	0.000
295	A	543	THR	0	0.007	-0.001	27.962	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	544	LEU	0	-0.021	0.003	25.848	0.013	0.013	0.000	0.000	0.000	0.000
297	A	545	ILE	0	0.007	-0.013	22.072	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	546	ASP	-1	-0.824	-0.942	24.241	0.083	0.083	0.000	0.000	0.000	0.000
299	A	547	LEU	0	-0.026	-0.025	19.506	0.001	0.001	0.000	0.000	0.000	0.000
300	A	548	THR	0	-0.045	-0.017	22.559	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	549	GLU	-1	-0.887	-0.958	24.754	0.018	0.018	0.000	0.000	0.000	0.000
302	A	550	LEU	0	-0.098	-0.037	16.971	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	551	ILE	0	-0.024	-0.012	19.591	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	552	ASP	-1	-0.949	-0.987	14.375	-0.156	-0.156	0.000	0.000	0.000	0.000
305	A	553	VAL	0	-0.005	0.015	10.552	0.063	0.063	0.000	0.000	0.000	0.000
306	A	554	ARG	1	0.963	0.994	9.754	0.023	0.023	0.000	0.000	0.000	0.000
307	A	555	PRO	0	-0.025	-0.012	4.956	0.221	0.221	0.000	0.000	0.000	0.000
308	A	556	VAL	0	-0.033	-0.025	7.016	-0.309	-0.309	0.000	0.000	0.000	0.000
309	A	557	GLY	0	-0.024	-0.010	5.576	-0.302	-0.302	0.000	0.000	0.000	0.000
310	A	558	PRO	0	0.012	0.003	5.975	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	559	ARG	1	0.903	0.959	8.878	-0.713	-0.713	0.000	0.000	0.000	0.000
312	A	560	PRO	0	0.007	-0.001	12.526	0.086	0.086	0.000	0.000	0.000	0.000
313	A	561	SER	0	0.003	-0.001	15.534	-0.048	-0.048	0.000	0.000	0.000	0.000
314	A	562	LYS	1	0.974	0.974	16.654	-0.322	-0.322	0.000	0.000	0.000	0.000
315	A	563	SER	0	-0.043	-0.006	17.179	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	564	THR	0	-0.031	-0.016	18.333	0.026	0.026	0.000	0.000	0.000	0.000
317	A	565	LEU	0	-0.031	0.004	14.558	0.001	0.001	0.000	0.000	0.000	0.000
318	A	566	VAL	0	0.002	-0.011	17.368	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	567	PHE	0	0.020	-0.004	19.166	0.016	0.016	0.000	0.000	0.000	0.000
320	A	568	ASN	0	-0.050	-0.019	21.814	-0.012	-0.012	0.000	0.000	0.000	0.000
321	A	569	LEU	0	0.051	0.035	21.676	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	570	GLY	0	0.062	0.031	25.261	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	571	GLY	0	0.016	0.005	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	572	THR	0	-0.093	-0.045	27.965	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	573	THR	0	0.047	0.034	26.116	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	574	ASN	0	-0.079	-0.053	29.334	0.008	0.008	0.000	0.000	0.000	0.000
327	A	575	GLY	0	-0.004	-0.010	32.439	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	576	PHE	0	-0.013	0.009	32.168	0.003	0.003	0.000	0.000	0.000	0.000
329	A	577	SER	0	0.009	0.003	30.729	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	578	TYR	0	0.003	0.005	31.016	0.001	0.001	0.000	0.000	0.000	0.000
331	A	579	VAL	0	-0.026	-0.001	27.684	-0.006	-0.006	0.000	0.000	0.000	0.000

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