FMO DATABASE

FMODB ID: QNV9Y

Calculation Name: 3EIQ-C-Xray372

Preferred Name: Eukaryotic initiation factor 4A-I

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3EIQ

Chain ID: C

ChEMBL ID: CHEMBL2052028

UniProt ID: P60842

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3562040.427948
FMO2-HF: Nuclear repulsion	3450211.086627
FMO2-HF: Total energy	-111829.341321
FMO2-MP2: Total energy	-112149.45274

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(C:161:GLU)

Summations of interaction energy for fragment #1(C:161:GLU)

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.
123.518	128.79	1.222	-2.471	-4.022	0.018

Interaction energy analysis for fragmet #1(C:161:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.920 / q_NPA : -0.973

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	C	163	ALA	0	-0.034	-0.019	3.157	-9.702	-7.527	0.043	-0.967	-1.251	0.004
4	C	164	PHE	0	0.047	0.027	3.907	-6.987	-5.874	0.004	-0.378	-0.739	0.001
5	C	165	GLU	-1	-0.806	-0.906	4.919	37.219	37.466	-0.001	-0.013	-0.233	0.000
6	C	166	LYS	1	0.832	0.914	7.511	-29.888	-29.888	0.000	0.000	0.000	0.000
7	C	167	THR	0	-0.078	-0.053	7.652	-3.956	-3.956	0.000	0.000	0.000	0.000
8	C	168	LEU	0	0.055	0.024	8.424	-2.194	-2.194	0.000	0.000	0.000	0.000
9	C	169	THR	0	-0.003	0.005	10.579	-1.793	-1.793	0.000	0.000	0.000	0.000
10	C	170	PRO	0	-0.010	-0.006	12.712	-1.321	-1.321	0.000	0.000	0.000	0.000
11	C	171	ILE	0	0.025	0.018	13.405	-0.983	-0.983	0.000	0.000	0.000	0.000
12	C	172	ILE	0	-0.003	0.001	12.210	-0.997	-0.997	0.000	0.000	0.000	0.000
13	C	173	GLN	0	-0.025	-0.025	16.308	-1.030	-1.030	0.000	0.000	0.000	0.000
14	C	174	GLU	-1	-0.930	-0.951	18.614	12.873	12.873	0.000	0.000	0.000	0.000
15	C	175	TYR	0	-0.033	-0.037	19.252	-0.811	-0.811	0.000	0.000	0.000	0.000
16	C	176	PHE	0	-0.088	-0.056	18.001	-0.639	-0.639	0.000	0.000	0.000	0.000
17	C	177	GLU	-1	-0.799	-0.887	22.180	11.534	11.534	0.000	0.000	0.000	0.000
18	C	178	HIS	0	-0.023	0.004	22.133	-0.811	-0.811	0.000	0.000	0.000	0.000
19	C	179	GLY	0	-0.001	0.000	24.653	-0.454	-0.454	0.000	0.000	0.000	0.000
20	C	180	ASP	-1	-0.838	-0.913	25.047	12.218	12.218	0.000	0.000	0.000	0.000
21	C	181	THR	0	0.022	-0.016	21.948	0.714	0.714	0.000	0.000	0.000	0.000
22	C	182	ASN	0	-0.118	-0.070	21.546	0.687	0.687	0.000	0.000	0.000	0.000
23	C	183	GLU	-1	-0.886	-0.953	21.541	14.269	14.269	0.000	0.000	0.000	0.000
24	C	184	VAL	0	-0.036	-0.011	16.562	0.750	0.750	0.000	0.000	0.000	0.000
25	C	185	ALA	0	0.006	0.002	17.500	1.075	1.075	0.000	0.000	0.000	0.000
26	C	186	GLU	-1	-0.896	-0.942	18.425	13.421	13.421	0.000	0.000	0.000	0.000
27	C	187	MET	0	0.008	0.004	15.953	0.834	0.834	0.000	0.000	0.000	0.000
28	C	188	LEU	0	-0.040	-0.029	12.271	1.479	1.479	0.000	0.000	0.000	0.000
29	C	189	ARG	1	0.844	0.931	14.213	-13.981	-13.981	0.000	0.000	0.000	0.000
30	C	190	ASP	-1	-0.881	-0.937	15.919	16.151	16.151	0.000	0.000	0.000	0.000
31	C	191	LEU	0	-0.067	-0.031	10.099	0.588	0.588	0.000	0.000	0.000	0.000
32	C	192	ASN	0	-0.126	-0.067	10.944	1.356	1.356	0.000	0.000	0.000	0.000
33	C	193	LEU	0	-0.004	0.016	8.248	1.786	1.786	0.000	0.000	0.000	0.000
34	C	194	GLY	0	0.050	0.019	9.208	-1.870	-1.870	0.000	0.000	0.000	0.000
35	C	195	GLU	-1	-0.914	-0.969	8.745	29.035	29.035	0.000	0.000	0.000	0.000
36	C	196	MET	0	-0.024	0.004	2.693	-9.008	-7.271	1.176	-1.113	-1.799	0.013
37	C	197	LYS	1	0.895	0.943	6.800	-22.784	-22.784	0.000	0.000	0.000	0.000
38	C	198	SER	0	-0.033	-0.023	9.205	-0.249	-0.249	0.000	0.000	0.000	0.000
39	C	199	GLY	0	0.023	0.017	6.753	-1.284	-1.284	0.000	0.000	0.000	0.000
40	C	200	VAL	0	0.003	0.002	7.820	-0.582	-0.582	0.000	0.000	0.000	0.000
41	C	201	PRO	0	0.029	0.003	10.395	-1.188	-1.188	0.000	0.000	0.000	0.000
42	C	202	VAL	0	-0.033	-0.004	9.332	-1.025	-1.025	0.000	0.000	0.000	0.000
43	C	203	LEU	0	0.017	0.021	8.361	-1.220	-1.220	0.000	0.000	0.000	0.000
44	C	204	ALA	0	0.030	0.013	10.845	-1.741	-1.741	0.000	0.000	0.000	0.000
45	C	205	VAL	0	0.009	-0.008	14.296	-1.386	-1.386	0.000	0.000	0.000	0.000
46	C	206	SER	0	0.005	-0.011	12.650	-0.575	-0.575	0.000	0.000	0.000	0.000
47	C	207	LEU	0	0.015	0.007	12.940	-1.094	-1.094	0.000	0.000	0.000	0.000
48	C	208	ALA	0	0.009	0.011	16.149	-1.248	-1.248	0.000	0.000	0.000	0.000
49	C	209	LEU	0	-0.105	-0.047	17.350	-1.267	-1.267	0.000	0.000	0.000	0.000
50	C	210	GLU	-1	-0.901	-0.939	16.318	16.924	16.924	0.000	0.000	0.000	0.000
51	C	211	GLY	0	0.005	0.024	20.506	-0.529	-0.529	0.000	0.000	0.000	0.000
52	C	212	LYS	1	0.739	0.860	22.467	-12.282	-12.282	0.000	0.000	0.000	0.000
53	C	213	ALA	0	0.032	0.010	24.965	0.406	0.406	0.000	0.000	0.000	0.000
54	C	214	SER	0	0.010	-0.007	26.466	0.253	0.253	0.000	0.000	0.000	0.000
55	C	215	HIS	0	0.033	0.019	21.765	0.238	0.238	0.000	0.000	0.000	0.000
56	C	216	ARG	1	0.825	0.930	21.859	-12.816	-12.816	0.000	0.000	0.000	0.000
57	C	217	GLU	-1	-0.794	-0.878	22.870	12.122	12.122	0.000	0.000	0.000	0.000
58	C	218	MET	0	0.004	0.008	23.231	0.169	0.169	0.000	0.000	0.000	0.000
59	C	219	THR	0	0.004	0.002	17.733	0.598	0.598	0.000	0.000	0.000	0.000
60	C	220	SER	0	-0.039	-0.025	20.019	0.501	0.501	0.000	0.000	0.000	0.000
61	C	221	LYS	1	0.848	0.903	22.234	-11.713	-11.713	0.000	0.000	0.000	0.000
62	C	222	LEU	0	-0.017	0.007	16.946	0.067	0.067	0.000	0.000	0.000	0.000
63	C	223	LEU	0	-0.023	-0.022	16.572	0.739	0.739	0.000	0.000	0.000	0.000
64	C	224	SER	0	-0.005	-0.020	19.224	0.068	0.068	0.000	0.000	0.000	0.000
65	C	225	ASP	-1	-0.777	-0.860	22.489	12.310	12.310	0.000	0.000	0.000	0.000
66	C	226	LEU	0	0.027	0.023	15.982	0.044	0.044	0.000	0.000	0.000	0.000
67	C	227	CYS	0	-0.032	-0.008	19.336	0.588	0.588	0.000	0.000	0.000	0.000
68	C	228	GLY	0	-0.021	0.000	20.314	-0.830	-0.830	0.000	0.000	0.000	0.000
69	C	229	THR	0	-0.073	-0.042	21.174	-0.188	-0.188	0.000	0.000	0.000	0.000
70	C	230	VAL	0	-0.036	-0.023	16.549	-0.161	-0.161	0.000	0.000	0.000	0.000
71	C	231	MET	0	-0.041	0.012	14.655	1.803	1.803	0.000	0.000	0.000	0.000
72	C	232	SER	0	-0.028	-0.054	15.818	-1.420	-1.420	0.000	0.000	0.000	0.000
73	C	233	THR	0	0.052	0.025	17.221	0.706	0.706	0.000	0.000	0.000	0.000
74	C	234	ASN	0	-0.005	-0.030	17.017	-0.149	-0.149	0.000	0.000	0.000	0.000
75	C	235	ASP	-1	-0.755	-0.820	13.068	23.039	23.039	0.000	0.000	0.000	0.000
76	C	236	VAL	0	0.070	0.018	13.764	1.523	1.523	0.000	0.000	0.000	0.000
77	C	237	GLU	-1	-0.877	-0.948	16.093	15.494	15.494	0.000	0.000	0.000	0.000
78	C	238	LYS	1	0.791	0.871	12.445	-19.427	-19.427	0.000	0.000	0.000	0.000
79	C	239	SER	0	0.002	-0.014	11.437	0.822	0.822	0.000	0.000	0.000	0.000
80	C	240	PHE	0	0.044	0.017	13.056	0.337	0.337	0.000	0.000	0.000	0.000
81	C	241	ASP	-1	-0.807	-0.862	13.926	18.805	18.805	0.000	0.000	0.000	0.000
82	C	242	LYS	1	0.791	0.875	7.759	-35.039	-35.039	0.000	0.000	0.000	0.000
83	C	243	LEU	0	0.036	0.022	12.131	-0.140	-0.140	0.000	0.000	0.000	0.000
84	C	244	LEU	0	-0.046	-0.022	14.649	-1.003	-1.003	0.000	0.000	0.000	0.000
85	C	245	LYS	1	0.874	0.936	12.905	-20.113	-20.113	0.000	0.000	0.000	0.000
86	C	246	ASP	-1	-0.741	-0.852	11.162	29.096	29.096	0.000	0.000	0.000	0.000
87	C	247	LEU	0	-0.037	-0.010	14.099	-0.931	-0.931	0.000	0.000	0.000	0.000
88	C	248	PRO	0	-0.056	-0.041	17.047	-0.756	-0.756	0.000	0.000	0.000	0.000
89	C	249	GLU	-1	-0.893	-0.942	13.051	19.737	19.737	0.000	0.000	0.000	0.000
90	C	250	LEU	0	0.005	-0.015	13.898	-0.669	-0.669	0.000	0.000	0.000	0.000
91	C	251	ALA	0	-0.066	-0.034	16.972	-0.811	-0.811	0.000	0.000	0.000	0.000
92	C	252	LEU	0	-0.069	-0.017	17.758	-1.017	-1.017	0.000	0.000	0.000	0.000
93	C	253	ASP	-1	-0.859	-0.922	17.025	16.160	16.160	0.000	0.000	0.000	0.000
94	C	254	THR	0	-0.046	-0.030	19.700	-0.452	-0.452	0.000	0.000	0.000	0.000
95	C	255	PRO	0	0.021	0.016	21.620	-0.011	-0.011	0.000	0.000	0.000	0.000
96	C	256	ARG	1	0.899	0.952	24.480	-11.226	-11.226	0.000	0.000	0.000	0.000
97	C	257	ALA	0	0.078	0.034	19.968	-0.182	-0.182	0.000	0.000	0.000	0.000
98	C	258	PRO	0	-0.022	-0.002	22.043	0.116	0.116	0.000	0.000	0.000	0.000
99	C	259	GLN	0	0.014	-0.006	23.727	-0.056	-0.056	0.000	0.000	0.000	0.000
100	C	260	LEU	0	0.003	0.005	22.777	-0.210	-0.210	0.000	0.000	0.000	0.000
101	C	261	VAL	0	0.064	0.023	18.606	0.004	0.004	0.000	0.000	0.000	0.000
102	C	262	GLY	0	0.041	0.015	21.303	0.078	0.078	0.000	0.000	0.000	0.000
103	C	263	GLN	0	-0.026	-0.019	24.445	-0.671	-0.671	0.000	0.000	0.000	0.000
104	C	264	PHE	0	0.026	0.014	20.306	-0.122	-0.122	0.000	0.000	0.000	0.000
105	C	265	ILE	0	-0.014	0.005	20.738	0.052	0.052	0.000	0.000	0.000	0.000
106	C	266	ALA	0	-0.005	-0.004	22.920	-0.225	-0.225	0.000	0.000	0.000	0.000
107	C	267	ARG	1	0.760	0.857	24.423	-12.113	-12.113	0.000	0.000	0.000	0.000
108	C	268	ALA	0	0.032	0.012	21.452	-0.161	-0.161	0.000	0.000	0.000	0.000
109	C	269	VAL	0	-0.032	-0.023	23.430	-0.031	-0.031	0.000	0.000	0.000	0.000
110	C	270	GLY	0	-0.005	0.007	26.012	-0.327	-0.327	0.000	0.000	0.000	0.000
111	C	271	ASP	-1	-0.874	-0.941	25.109	11.698	11.698	0.000	0.000	0.000	0.000
112	C	272	GLY	0	-0.044	-0.011	26.587	0.055	0.055	0.000	0.000	0.000	0.000
113	C	273	ILE	0	-0.041	-0.010	19.287	0.241	0.241	0.000	0.000	0.000	0.000
114	C	274	LEU	0	-0.043	-0.015	19.483	0.834	0.834	0.000	0.000	0.000	0.000
115	C	275	CYS	0	-0.038	-0.007	22.606	-0.956	-0.956	0.000	0.000	0.000	0.000
116	C	276	ASN	0	0.005	-0.010	24.729	-0.091	-0.091	0.000	0.000	0.000	0.000
117	C	277	THR	0	0.000	-0.001	27.574	-0.301	-0.301	0.000	0.000	0.000	0.000
118	C	278	TYR	0	-0.019	-0.024	17.929	-0.135	-0.135	0.000	0.000	0.000	0.000
119	C	279	ILE	0	0.032	0.008	24.118	0.337	0.337	0.000	0.000	0.000	0.000
120	C	280	ASP	-1	-0.910	-0.946	25.628	10.855	10.855	0.000	0.000	0.000	0.000
121	C	281	SER	0	-0.092	-0.054	24.464	-0.167	-0.167	0.000	0.000	0.000	0.000
122	C	282	TYR	0	-0.001	0.012	16.923	0.354	0.354	0.000	0.000	0.000	0.000
123	C	283	LYS	1	0.912	0.972	23.450	-10.474	-10.474	0.000	0.000	0.000	0.000
124	C	284	GLY	0	0.010	-0.011	22.693	-0.204	-0.204	0.000	0.000	0.000	0.000
125	C	285	THR	0	-0.036	-0.052	23.346	-0.375	-0.375	0.000	0.000	0.000	0.000
126	C	286	VAL	0	-0.084	-0.048	25.344	-0.415	-0.415	0.000	0.000	0.000	0.000
127	C	287	ASP	-1	-0.853	-0.900	22.867	13.549	13.549	0.000	0.000	0.000	0.000
128	C	288	CYS	0	-0.023	0.007	21.969	0.299	0.299	0.000	0.000	0.000	0.000
129	C	289	VAL	0	0.011	-0.011	24.401	-0.137	-0.137	0.000	0.000	0.000	0.000
130	C	290	GLN	0	0.012	0.013	21.949	-0.112	-0.112	0.000	0.000	0.000	0.000
131	C	291	ALA	0	0.096	0.041	20.312	0.015	0.015	0.000	0.000	0.000	0.000
132	C	292	ARG	1	0.890	0.953	22.064	-11.387	-11.387	0.000	0.000	0.000	0.000
133	C	293	ALA	0	0.038	0.020	25.613	-0.199	-0.199	0.000	0.000	0.000	0.000
134	C	294	ALA	0	-0.007	0.005	22.825	-0.308	-0.308	0.000	0.000	0.000	0.000
135	C	295	LEU	0	0.028	0.016	22.419	-0.196	-0.196	0.000	0.000	0.000	0.000
136	C	296	ASP	-1	-0.885	-0.938	25.796	10.546	10.546	0.000	0.000	0.000	0.000
137	C	297	LYS	1	0.856	0.930	27.383	-11.063	-11.063	0.000	0.000	0.000	0.000
138	C	298	ALA	0	0.006	0.007	25.629	-0.271	-0.271	0.000	0.000	0.000	0.000
139	C	299	THR	0	-0.004	-0.022	27.770	-0.252	-0.252	0.000	0.000	0.000	0.000
140	C	300	VAL	0	-0.037	-0.021	30.665	-0.299	-0.299	0.000	0.000	0.000	0.000
141	C	301	LEU	0	-0.055	-0.022	28.468	-0.260	-0.260	0.000	0.000	0.000	0.000
142	C	302	LEU	0	0.032	0.024	27.920	-0.202	-0.202	0.000	0.000	0.000	0.000
143	C	303	SER	0	-0.125	-0.052	32.229	-0.286	-0.286	0.000	0.000	0.000	0.000
144	C	304	MET	0	-0.031	-0.008	34.644	-0.303	-0.303	0.000	0.000	0.000	0.000
145	C	314	VAL	0	-0.010	-0.007	30.979	-0.031	-0.031	0.000	0.000	0.000	0.000
146	C	315	TRP	0	-0.001	-0.029	23.209	0.074	0.074	0.000	0.000	0.000	0.000
147	C	316	GLY	0	-0.006	0.021	29.670	-0.094	-0.094	0.000	0.000	0.000	0.000
148	C	317	SER	0	0.013	-0.003	30.516	0.170	0.170	0.000	0.000	0.000	0.000
149	C	318	GLY	0	0.123	0.032	31.266	-0.284	-0.284	0.000	0.000	0.000	0.000
150	C	319	GLY	0	-0.026	0.030	31.293	0.264	0.264	0.000	0.000	0.000	0.000
151	C	320	GLY	0	-0.011	-0.021	31.478	0.212	0.212	0.000	0.000	0.000	0.000
152	C	321	GLN	0	0.030	0.024	28.661	-0.124	-0.124	0.000	0.000	0.000	0.000
153	C	322	GLN	0	-0.046	-0.022	31.901	-0.027	-0.027	0.000	0.000	0.000	0.000
154	C	323	PRO	0	-0.001	0.000	34.285	-0.182	-0.182	0.000	0.000	0.000	0.000
155	C	324	VAL	0	0.042	0.018	37.743	-0.069	-0.069	0.000	0.000	0.000	0.000
156	C	325	ASN	0	0.034	0.003	40.480	0.039	0.039	0.000	0.000	0.000	0.000
157	C	326	HIS	0	-0.073	-0.028	36.896	0.046	0.046	0.000	0.000	0.000	0.000
158	C	327	LEU	0	0.023	0.006	36.305	-0.005	-0.005	0.000	0.000	0.000	0.000
159	C	328	VAL	0	0.011	0.014	40.283	-0.054	-0.054	0.000	0.000	0.000	0.000
160	C	329	LYS	1	0.813	0.905	40.578	-7.913	-7.913	0.000	0.000	0.000	0.000
161	C	330	GLU	-1	-0.775	-0.888	38.613	7.938	7.938	0.000	0.000	0.000	0.000
162	C	331	ILE	0	-0.012	0.004	42.079	-0.034	-0.034	0.000	0.000	0.000	0.000
163	C	332	ASP	-1	-0.752	-0.847	44.356	6.357	6.357	0.000	0.000	0.000	0.000
164	C	333	MET	0	-0.043	-0.025	41.864	-0.151	-0.151	0.000	0.000	0.000	0.000
165	C	334	LEU	0	-0.011	0.017	42.093	-0.100	-0.100	0.000	0.000	0.000	0.000
166	C	335	LEU	0	-0.007	-0.010	45.303	-0.117	-0.117	0.000	0.000	0.000	0.000
167	C	336	LYS	1	0.779	0.851	48.884	-6.454	-6.454	0.000	0.000	0.000	0.000
168	C	337	GLU	-1	-0.947	-0.962	44.651	7.099	7.099	0.000	0.000	0.000	0.000
169	C	338	TYR	0	-0.020	-0.028	48.139	-0.107	-0.107	0.000	0.000	0.000	0.000
170	C	339	LEU	0	-0.054	-0.044	49.654	-0.134	-0.134	0.000	0.000	0.000	0.000
171	C	340	LEU	0	-0.088	-0.039	51.819	-0.165	-0.165	0.000	0.000	0.000	0.000
172	C	341	SER	0	-0.011	-0.002	48.114	-0.084	-0.084	0.000	0.000	0.000	0.000
173	C	342	GLY	0	-0.013	-0.004	51.090	-0.046	-0.046	0.000	0.000	0.000	0.000
174	C	343	ASP	-1	-0.856	-0.897	46.680	6.924	6.924	0.000	0.000	0.000	0.000
175	C	344	ILE	0	-0.001	-0.020	47.329	0.115	0.115	0.000	0.000	0.000	0.000
176	C	345	SER	0	-0.068	-0.055	43.982	0.085	0.085	0.000	0.000	0.000	0.000
177	C	346	GLU	-1	-0.903	-0.951	41.561	7.926	7.926	0.000	0.000	0.000	0.000
178	C	347	ALA	0	0.023	0.011	42.456	0.157	0.157	0.000	0.000	0.000	0.000
179	C	348	GLU	-1	-0.826	-0.892	41.162	7.713	7.713	0.000	0.000	0.000	0.000
180	C	349	HIS	0	-0.075	-0.044	35.287	0.267	0.267	0.000	0.000	0.000	0.000
181	C	350	CYS	0	0.049	0.024	37.957	0.263	0.263	0.000	0.000	0.000	0.000
182	C	351	LEU	0	-0.031	-0.016	38.679	0.129	0.129	0.000	0.000	0.000	0.000
183	C	352	LYS	1	0.797	0.887	36.308	-7.985	-7.985	0.000	0.000	0.000	0.000
184	C	353	GLU	-1	-0.893	-0.938	33.749	9.511	9.511	0.000	0.000	0.000	0.000
185	C	354	LEU	0	-0.033	-0.010	33.847	0.273	0.273	0.000	0.000	0.000	0.000
186	C	355	GLH	0	-0.052	-0.045	29.347	0.241	0.241	0.000	0.000	0.000	0.000
187	C	356	VAL	0	0.010	0.002	34.052	0.141	0.141	0.000	0.000	0.000	0.000
188	C	357	PRO	0	0.043	0.015	35.703	-0.266	-0.266	0.000	0.000	0.000	0.000
189	C	358	HIS	0	-0.041	-0.025	36.849	-0.371	-0.371	0.000	0.000	0.000	0.000
190	C	359	PHE	0	0.021	-0.003	40.144	-0.130	-0.130	0.000	0.000	0.000	0.000
191	C	360	HIS	0	0.010	0.009	38.988	-0.079	-0.079	0.000	0.000	0.000	0.000
192	C	361	HIS	0	-0.033	-0.018	43.457	-0.287	-0.287	0.000	0.000	0.000	0.000
193	C	362	GLU	-1	-0.801	-0.856	44.691	6.656	6.656	0.000	0.000	0.000	0.000
194	C	363	LEU	0	0.025	0.020	44.749	-0.124	-0.124	0.000	0.000	0.000	0.000
195	C	364	VAL	0	-0.045	-0.029	46.752	-0.150	-0.150	0.000	0.000	0.000	0.000
196	C	365	TYR	0	-0.044	-0.058	49.553	-0.127	-0.127	0.000	0.000	0.000	0.000
197	C	366	GLU	-1	-0.782	-0.925	46.833	6.715	6.715	0.000	0.000	0.000	0.000
198	C	367	ALA	0	-0.007	0.000	50.430	-0.121	-0.121	0.000	0.000	0.000	0.000
199	C	368	ILE	0	-0.015	-0.021	52.149	-0.142	-0.142	0.000	0.000	0.000	0.000
200	C	369	VAL	0	0.007	0.008	54.219	-0.139	-0.139	0.000	0.000	0.000	0.000
201	C	370	MET	0	0.017	0.015	50.426	-0.110	-0.110	0.000	0.000	0.000	0.000
202	C	371	VAL	0	-0.086	-0.029	56.089	-0.104	-0.104	0.000	0.000	0.000	0.000
203	C	372	LEU	0	-0.098	-0.055	58.602	-0.133	-0.133	0.000	0.000	0.000	0.000
204	C	373	GLU	-1	-0.900	-0.953	56.993	5.573	5.573	0.000	0.000	0.000	0.000
205	C	374	SER	0	-0.042	0.003	60.099	-0.029	-0.029	0.000	0.000	0.000	0.000
206	C	375	THR	0	-0.048	-0.035	61.682	-0.129	-0.129	0.000	0.000	0.000	0.000
207	C	376	GLY	0	-0.017	-0.003	64.643	0.004	0.004	0.000	0.000	0.000	0.000
208	C	377	GLU	-1	-0.845	-0.925	63.387	5.050	5.050	0.000	0.000	0.000	0.000
209	C	378	SER	0	-0.027	-0.010	60.287	0.037	0.037	0.000	0.000	0.000	0.000
210	C	379	ALA	0	0.099	0.054	57.686	0.082	0.082	0.000	0.000	0.000	0.000
211	C	380	PHE	0	0.023	0.021	57.593	0.091	0.091	0.000	0.000	0.000	0.000
212	C	381	LYS	1	0.873	0.907	58.669	-5.373	-5.373	0.000	0.000	0.000	0.000
213	C	382	MET	0	0.006	0.024	54.020	0.070	0.070	0.000	0.000	0.000	0.000
214	C	383	ILE	0	0.067	0.041	52.780	0.137	0.137	0.000	0.000	0.000	0.000
215	C	384	LEU	0	-0.001	0.007	53.750	0.104	0.104	0.000	0.000	0.000	0.000
216	C	385	ASP	-1	-0.821	-0.908	54.831	5.685	5.685	0.000	0.000	0.000	0.000
217	C	386	LEU	0	0.015	0.025	47.669	0.092	0.092	0.000	0.000	0.000	0.000
218	C	387	LEU	0	0.035	0.015	50.019	0.138	0.138	0.000	0.000	0.000	0.000
219	C	388	LYS	1	0.863	0.923	50.845	-5.515	-5.515	0.000	0.000	0.000	0.000
220	C	389	SER	0	-0.042	-0.004	48.006	-0.009	-0.009	0.000	0.000	0.000	0.000
221	C	390	LEU	0	0.038	0.017	44.552	0.107	0.107	0.000	0.000	0.000	0.000
222	C	391	TRP	0	0.008	0.018	45.946	0.168	0.168	0.000	0.000	0.000	0.000
223	C	392	LYS	1	0.869	0.913	47.377	-6.172	-6.172	0.000	0.000	0.000	0.000
224	C	393	SER	0	-0.059	-0.041	43.208	0.029	0.029	0.000	0.000	0.000	0.000
225	C	394	SER	0	-0.060	-0.036	42.537	0.177	0.177	0.000	0.000	0.000	0.000
226	C	395	THR	0	-0.026	0.002	41.121	0.255	0.255	0.000	0.000	0.000	0.000
227	C	396	ILE	0	-0.014	-0.004	42.364	0.111	0.111	0.000	0.000	0.000	0.000
228	C	397	THR	0	0.034	0.011	41.864	-0.188	-0.188	0.000	0.000	0.000	0.000
229	C	398	ILE	0	0.034	0.000	45.009	-0.083	-0.083	0.000	0.000	0.000	0.000
230	C	399	ASP	-1	-0.835	-0.880	45.237	6.942	6.942	0.000	0.000	0.000	0.000
231	C	400	GLN	0	0.000	0.003	43.277	-0.095	-0.095	0.000	0.000	0.000	0.000
232	C	401	MET	0	0.039	0.023	46.607	-0.040	-0.040	0.000	0.000	0.000	0.000
233	C	402	LYS	1	0.794	0.894	49.846	-6.212	-6.212	0.000	0.000	0.000	0.000
234	C	403	ARG	1	0.844	0.884	45.829	-7.105	-7.105	0.000	0.000	0.000	0.000
235	C	404	GLY	0	0.049	0.031	50.041	-0.031	-0.031	0.000	0.000	0.000	0.000
236	C	405	TYR	0	-0.002	-0.048	50.852	-0.073	-0.073	0.000	0.000	0.000	0.000
237	C	406	GLU	-1	-0.845	-0.915	53.360	5.906	5.906	0.000	0.000	0.000	0.000
238	C	407	ARG	1	0.787	0.883	47.828	-6.608	-6.608	0.000	0.000	0.000	0.000
239	C	408	ILE	0	0.031	0.033	54.110	-0.098	-0.098	0.000	0.000	0.000	0.000
240	C	409	TYR	0	-0.084	-0.080	56.678	-0.109	-0.109	0.000	0.000	0.000	0.000
241	C	410	ASN	0	-0.071	-0.034	56.599	-0.098	-0.098	0.000	0.000	0.000	0.000
242	C	411	GLU	-1	-0.765	-0.872	53.791	5.927	5.927	0.000	0.000	0.000	0.000
243	C	412	ILE	0	-0.022	0.005	58.611	-0.070	-0.070	0.000	0.000	0.000	0.000
244	C	413	PRO	0	-0.065	-0.042	61.484	-0.084	-0.084	0.000	0.000	0.000	0.000
245	C	414	ASP	-1	-0.924	-0.955	60.015	5.264	5.264	0.000	0.000	0.000	0.000
246	C	415	ILE	0	0.068	0.027	57.638	-0.049	-0.049	0.000	0.000	0.000	0.000
247	C	416	ASN	0	-0.077	-0.051	61.764	-0.083	-0.083	0.000	0.000	0.000	0.000
248	C	417	LEU	0	-0.084	-0.026	63.905	-0.119	-0.119	0.000	0.000	0.000	0.000
249	C	418	ASP	-1	-0.889	-0.932	61.744	5.158	5.158	0.000	0.000	0.000	0.000
250	C	419	VAL	0	-0.029	-0.007	62.211	-0.045	-0.045	0.000	0.000	0.000	0.000
251	C	420	PRO	0	0.023	0.022	65.387	-0.020	-0.020	0.000	0.000	0.000	0.000
252	C	421	HIS	0	-0.016	-0.025	67.984	0.014	0.014	0.000	0.000	0.000	0.000
253	C	422	SER	0	0.048	0.023	63.437	0.006	0.006	0.000	0.000	0.000	0.000
254	C	423	TYR	0	0.014	0.010	64.473	0.045	0.045	0.000	0.000	0.000	0.000
255	C	424	SER	0	0.002	-0.004	65.963	0.015	0.015	0.000	0.000	0.000	0.000
256	C	425	VAL	0	-0.072	-0.028	62.811	-0.030	-0.030	0.000	0.000	0.000	0.000
257	C	426	LEU	0	0.061	0.030	59.236	0.046	0.046	0.000	0.000	0.000	0.000
258	C	427	GLU	-1	-0.872	-0.962	62.439	4.802	4.802	0.000	0.000	0.000	0.000
259	C	428	ARG	1	0.816	0.901	64.856	-4.914	-4.914	0.000	0.000	0.000	0.000
260	C	429	PHE	0	0.027	0.008	56.270	0.020	0.020	0.000	0.000	0.000	0.000
261	C	430	VAL	0	0.019	0.012	59.627	0.079	0.079	0.000	0.000	0.000	0.000
262	C	431	GLU	-1	-0.758	-0.842	61.137	4.968	4.968	0.000	0.000	0.000	0.000
263	C	432	GLU	-1	-0.923	-0.978	61.150	5.209	5.209	0.000	0.000	0.000	0.000
264	C	433	CYS	0	-0.058	0.008	57.201	0.111	0.111	0.000	0.000	0.000	0.000
265	C	434	PHE	0	-0.046	-0.029	58.262	0.061	0.061	0.000	0.000	0.000	0.000
266	C	435	GLN	0	-0.040	-0.013	60.469	-0.025	-0.025	0.000	0.000	0.000	0.000
267	C	436	ALA	0	-0.022	-0.014	57.815	-0.016	-0.016	0.000	0.000	0.000	0.000
268	C	437	GLY	0	-0.043	-0.018	56.805	0.101	0.101	0.000	0.000	0.000	0.000
269	C	438	ILE	0	-0.021	-0.009	52.363	0.098	0.098	0.000	0.000	0.000	0.000
270	C	439	ILE	0	0.004	0.007	53.466	0.102	0.102	0.000	0.000	0.000	0.000
271	C	440	SER	0	-0.008	-0.004	55.698	-0.102	-0.102	0.000	0.000	0.000	0.000
272	C	441	LYS	1	0.914	0.935	57.294	-5.055	-5.055	0.000	0.000	0.000	0.000
273	C	442	GLN	0	-0.042	-0.017	58.536	-0.004	-0.004	0.000	0.000	0.000	0.000
274	C	443	LEU	0	0.030	0.022	54.582	-0.028	-0.028	0.000	0.000	0.000	0.000
275	C	444	ARG	1	0.842	0.886	58.644	-4.944	-4.944	0.000	0.000	0.000	0.000
276	C	445	ASP	-1	-0.863	-0.931	61.473	4.947	4.947	0.000	0.000	0.000	0.000
277	C	446	LEU	0	-0.069	-0.029	58.771	-0.061	-0.061	0.000	0.000	0.000	0.000
278	C	447	CYS	0	-0.022	0.014	62.292	0.043	0.043	0.000	0.000	0.000	0.000
279	C	448	PRO	0	-0.027	0.004	62.044	-0.103	-0.103	0.000	0.000	0.000	0.000
280	C	449	SER	0	0.062	0.030	65.137	-0.005	-0.005	0.000	0.000	0.000	0.000
281	C	450	ARG	1	0.844	0.926	68.446	-4.733	-4.733	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:161:GLU)