FMO DATABASE

FMODB ID: ZNVMN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3564843.758426
FMO2-HF: Nuclear repulsion	3453022.475793
FMO2-HF: Total energy	-111821.282633
FMO2-MP2: Total energy	-112142.531586

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.
129.779	126.283	0.447	9.771	-6.723	0.059

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 : -0.861 / q_NPA : -0.950

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	-0.089	-0.068	2.639	-6.584	-14.519	0.295	11.617	-3.978	0.052
4	C	164	PHE	0	-0.009	-0.006	2.998	-11.157	-7.648	0.117	-1.679	-1.947	0.007
5	C	165	GLU	-1	-0.768	-0.891	4.522	45.329	45.788	0.000	-0.053	-0.406	0.000
6	C	166	LYS	1	0.812	0.926	6.805	-33.390	-33.390	0.000	0.000	0.000	0.000
7	C	167	THR	0	-0.099	-0.072	7.479	-3.775	-3.775	0.000	0.000	0.000	0.000
8	C	168	LEU	0	0.078	0.030	7.974	-2.002	-2.002	0.000	0.000	0.000	0.000
9	C	169	THR	0	0.011	0.023	9.914	-1.760	-1.760	0.000	0.000	0.000	0.000
10	C	170	PRO	0	-0.007	-0.011	11.832	-1.547	-1.547	0.000	0.000	0.000	0.000
11	C	171	ILE	0	0.022	0.019	13.068	-1.001	-1.001	0.000	0.000	0.000	0.000
12	C	172	ILE	0	-0.035	-0.012	12.849	-1.009	-1.009	0.000	0.000	0.000	0.000
13	C	173	GLN	0	-0.015	-0.026	16.065	-1.087	-1.087	0.000	0.000	0.000	0.000
14	C	174	GLU	-1	-0.943	-0.954	17.960	13.401	13.401	0.000	0.000	0.000	0.000
15	C	175	TYR	0	-0.014	-0.012	19.371	-0.997	-0.997	0.000	0.000	0.000	0.000
16	C	176	PHE	0	-0.101	-0.073	17.612	-0.812	-0.812	0.000	0.000	0.000	0.000
17	C	177	GLU	-1	-0.942	-0.983	22.275	12.263	12.263	0.000	0.000	0.000	0.000
18	C	178	HIS	0	0.000	0.032	21.008	-0.942	-0.942	0.000	0.000	0.000	0.000
19	C	179	GLY	0	-0.006	-0.007	24.666	-0.493	-0.493	0.000	0.000	0.000	0.000
20	C	180	ASP	-1	-0.881	-0.947	24.069	11.824	11.824	0.000	0.000	0.000	0.000
21	C	181	THR	0	-0.004	-0.026	22.756	0.691	0.691	0.000	0.000	0.000	0.000
22	C	182	ASN	0	-0.026	-0.034	21.804	0.623	0.623	0.000	0.000	0.000	0.000
23	C	183	GLU	-1	-0.922	-0.952	20.903	14.104	14.104	0.000	0.000	0.000	0.000
24	C	184	VAL	0	0.000	-0.005	16.883	0.747	0.747	0.000	0.000	0.000	0.000
25	C	185	ALA	0	0.001	-0.016	17.693	0.774	0.774	0.000	0.000	0.000	0.000
26	C	186	GLU	-1	-1.001	-0.983	18.406	13.141	13.141	0.000	0.000	0.000	0.000
27	C	187	MET	0	0.044	0.022	15.830	0.800	0.800	0.000	0.000	0.000	0.000
28	C	188	LEU	0	-0.031	-0.013	12.687	1.371	1.371	0.000	0.000	0.000	0.000
29	C	189	ARG	1	0.908	0.962	13.553	-13.357	-13.357	0.000	0.000	0.000	0.000
30	C	190	ASP	-1	-0.918	-0.954	15.449	15.774	15.774	0.000	0.000	0.000	0.000
31	C	191	LEU	0	-0.074	-0.028	10.290	0.703	0.703	0.000	0.000	0.000	0.000
32	C	192	ASN	0	-0.093	-0.039	10.783	0.974	0.974	0.000	0.000	0.000	0.000
33	C	193	LEU	0	0.011	0.007	8.141	1.457	1.457	0.000	0.000	0.000	0.000
34	C	194	GLY	0	0.023	0.003	8.345	-1.784	-1.784	0.000	0.000	0.000	0.000
35	C	195	GLU	-1	-0.863	-0.951	10.001	25.130	25.130	0.000	0.000	0.000	0.000
36	C	196	MET	0	-0.092	-0.041	3.501	-0.911	-0.440	0.035	-0.114	-0.392	0.000
37	C	197	LYS	1	0.994	1.001	7.732	-18.749	-18.749	0.000	0.000	0.000	0.000
38	C	198	SER	0	-0.004	0.008	10.522	0.436	0.436	0.000	0.000	0.000	0.000
39	C	199	GLY	0	-0.001	0.040	7.497	-0.445	-0.445	0.000	0.000	0.000	0.000
40	C	200	VAL	0	0.014	0.004	8.399	1.546	1.546	0.000	0.000	0.000	0.000
41	C	201	PRO	0	0.039	0.016	11.025	-0.905	-0.905	0.000	0.000	0.000	0.000
42	C	202	VAL	0	-0.006	0.012	9.290	-0.667	-0.667	0.000	0.000	0.000	0.000
43	C	203	LEU	0	0.030	0.018	7.619	-1.065	-1.065	0.000	0.000	0.000	0.000
44	C	204	ALA	0	0.032	0.008	10.327	-1.443	-1.443	0.000	0.000	0.000	0.000
45	C	205	VAL	0	0.017	0.004	14.033	-1.213	-1.213	0.000	0.000	0.000	0.000
46	C	206	SER	0	-0.061	-0.033	11.841	-0.815	-0.815	0.000	0.000	0.000	0.000
47	C	207	LEU	0	0.051	0.021	12.081	-0.576	-0.576	0.000	0.000	0.000	0.000
48	C	208	ALA	0	0.001	0.012	15.038	-1.153	-1.153	0.000	0.000	0.000	0.000
49	C	209	LEU	0	-0.101	-0.051	16.278	-1.322	-1.322	0.000	0.000	0.000	0.000
50	C	210	GLU	-1	-0.950	-0.958	16.237	17.352	17.352	0.000	0.000	0.000	0.000
51	C	211	GLY	0	-0.026	-0.001	19.493	-0.366	-0.366	0.000	0.000	0.000	0.000
52	C	212	LYS	1	0.892	0.924	21.520	-12.427	-12.427	0.000	0.000	0.000	0.000
53	C	213	ALA	0	0.056	0.013	23.928	0.421	0.421	0.000	0.000	0.000	0.000
54	C	214	SER	0	0.069	0.104	25.461	0.276	0.276	0.000	0.000	0.000	0.000
55	C	215	HIS	0	0.093	0.059	21.131	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	216	ARG	1	0.894	0.977	21.312	-12.967	-12.967	0.000	0.000	0.000	0.000
57	C	217	GLU	-1	-0.849	-0.947	22.442	11.877	11.877	0.000	0.000	0.000	0.000
58	C	218	MET	0	-0.019	0.000	22.556	0.387	0.387	0.000	0.000	0.000	0.000
59	C	219	THR	0	0.016	0.009	17.545	0.539	0.539	0.000	0.000	0.000	0.000
60	C	220	SER	0	-0.043	-0.018	20.488	0.270	0.270	0.000	0.000	0.000	0.000
61	C	221	LYS	1	0.933	0.981	22.282	-11.556	-11.556	0.000	0.000	0.000	0.000
62	C	222	LEU	0	0.003	0.013	17.662	-0.054	-0.054	0.000	0.000	0.000	0.000
63	C	223	LEU	0	-0.035	-0.038	16.799	0.586	0.586	0.000	0.000	0.000	0.000
64	C	224	SER	0	0.082	0.061	19.942	-0.085	-0.085	0.000	0.000	0.000	0.000
65	C	225	ASP	-1	-0.870	-0.933	23.189	12.057	12.057	0.000	0.000	0.000	0.000
66	C	226	LEU	0	0.017	-0.014	17.470	0.117	0.117	0.000	0.000	0.000	0.000
67	C	227	CYS	0	-0.113	-0.038	19.671	0.406	0.406	0.000	0.000	0.000	0.000
68	C	228	GLY	0	0.003	0.010	21.053	-0.720	-0.720	0.000	0.000	0.000	0.000
69	C	229	THR	0	-0.068	-0.038	21.178	-0.462	-0.462	0.000	0.000	0.000	0.000
70	C	230	VAL	0	-0.078	-0.046	16.798	-0.223	-0.223	0.000	0.000	0.000	0.000
71	C	231	MET	0	-0.001	-0.003	16.236	1.617	1.617	0.000	0.000	0.000	0.000
72	C	232	SER	0	-0.072	-0.050	16.661	-1.161	-1.161	0.000	0.000	0.000	0.000
73	C	233	THR	0	0.059	0.025	18.809	0.345	0.345	0.000	0.000	0.000	0.000
74	C	234	ASN	0	-0.030	-0.034	18.411	-0.363	-0.363	0.000	0.000	0.000	0.000
75	C	235	ASP	-1	-0.816	-0.864	14.341	20.854	20.854	0.000	0.000	0.000	0.000
76	C	236	VAL	0	0.049	0.001	15.382	1.115	1.115	0.000	0.000	0.000	0.000
77	C	237	GLU	-1	-0.915	-0.952	17.224	14.692	14.692	0.000	0.000	0.000	0.000
78	C	238	LYS	1	0.956	0.964	13.199	-18.629	-18.629	0.000	0.000	0.000	0.000
79	C	239	SER	0	-0.047	-0.079	11.856	0.751	0.751	0.000	0.000	0.000	0.000
80	C	240	PHE	0	-0.003	-0.002	13.272	0.545	0.545	0.000	0.000	0.000	0.000
81	C	241	ASP	-1	-0.797	-0.907	14.715	18.353	18.353	0.000	0.000	0.000	0.000
82	C	242	LYS	1	0.836	0.924	5.580	-44.514	-44.514	0.000	0.000	0.000	0.000
83	C	243	LEU	0	0.046	0.027	12.312	0.155	0.155	0.000	0.000	0.000	0.000
84	C	244	LEU	0	-0.031	-0.017	14.133	-0.833	-0.833	0.000	0.000	0.000	0.000
85	C	245	LYS	1	0.859	0.939	12.476	-21.724	-21.724	0.000	0.000	0.000	0.000
86	C	246	ASP	-1	-0.832	-0.922	9.932	29.834	29.834	0.000	0.000	0.000	0.000
87	C	247	LEU	0	0.007	0.032	13.244	-0.808	-0.808	0.000	0.000	0.000	0.000
88	C	248	PRO	0	-0.049	-0.065	16.205	-0.664	-0.664	0.000	0.000	0.000	0.000
89	C	249	GLU	-1	-0.923	-0.960	11.857	21.409	21.409	0.000	0.000	0.000	0.000
90	C	250	LEU	0	0.030	0.002	12.571	-0.318	-0.318	0.000	0.000	0.000	0.000
91	C	251	ALA	0	-0.108	-0.062	15.617	-0.840	-0.840	0.000	0.000	0.000	0.000
92	C	252	LEU	0	-0.093	-0.026	16.392	-1.234	-1.234	0.000	0.000	0.000	0.000
93	C	253	ASP	-1	-0.881	-0.930	15.611	18.013	18.013	0.000	0.000	0.000	0.000
94	C	254	THR	0	-0.035	-0.021	18.628	-0.704	-0.704	0.000	0.000	0.000	0.000
95	C	255	PRO	0	0.033	0.021	20.505	-0.103	-0.103	0.000	0.000	0.000	0.000
96	C	256	ARG	1	0.890	0.937	23.424	-11.411	-11.411	0.000	0.000	0.000	0.000
97	C	257	ALA	0	0.091	0.045	18.735	-0.219	-0.219	0.000	0.000	0.000	0.000
98	C	258	PRO	0	0.028	-0.008	20.619	0.147	0.147	0.000	0.000	0.000	0.000
99	C	259	GLN	0	-0.073	-0.025	22.289	0.108	0.108	0.000	0.000	0.000	0.000
100	C	260	LEU	0	0.000	0.000	21.826	-0.108	-0.108	0.000	0.000	0.000	0.000
101	C	261	VAL	0	0.068	0.033	17.303	-0.072	-0.072	0.000	0.000	0.000	0.000
102	C	262	GLY	0	0.052	0.016	20.447	-0.095	-0.095	0.000	0.000	0.000	0.000
103	C	263	GLN	0	-0.071	-0.050	23.650	-0.417	-0.417	0.000	0.000	0.000	0.000
104	C	264	PHE	0	0.040	0.008	19.627	-0.185	-0.185	0.000	0.000	0.000	0.000
105	C	265	ILE	0	-0.006	0.016	20.430	-0.019	-0.019	0.000	0.000	0.000	0.000
106	C	266	ALA	0	-0.017	-0.022	22.800	-0.310	-0.310	0.000	0.000	0.000	0.000
107	C	267	ARG	1	0.841	0.910	24.944	-12.022	-12.022	0.000	0.000	0.000	0.000
108	C	268	ALA	0	-0.010	0.017	21.694	-0.152	-0.152	0.000	0.000	0.000	0.000
109	C	269	VAL	0	-0.004	-0.023	23.613	-0.136	-0.136	0.000	0.000	0.000	0.000
110	C	270	GLY	0	-0.014	0.017	26.017	-0.336	-0.336	0.000	0.000	0.000	0.000
111	C	271	ASP	-1	-0.947	-0.954	25.499	11.554	11.554	0.000	0.000	0.000	0.000
112	C	272	GLY	0	0.004	-0.007	27.376	-0.037	-0.037	0.000	0.000	0.000	0.000
113	C	273	ILE	0	-0.142	-0.051	20.715	0.290	0.290	0.000	0.000	0.000	0.000
114	C	274	LEU	0	-0.006	-0.018	20.453	0.706	0.706	0.000	0.000	0.000	0.000
115	C	275	CYS	0	-0.040	-0.007	23.534	-0.884	-0.884	0.000	0.000	0.000	0.000
116	C	276	ASN	0	0.010	0.004	25.475	0.013	0.013	0.000	0.000	0.000	0.000
117	C	277	THR	0	0.013	0.011	28.819	-0.115	-0.115	0.000	0.000	0.000	0.000
118	C	278	TYR	0	0.041	-0.002	18.526	-0.256	-0.256	0.000	0.000	0.000	0.000
119	C	279	ILE	0	0.025	0.014	25.064	0.210	0.210	0.000	0.000	0.000	0.000
120	C	280	ASP	-1	-0.875	-0.933	25.935	10.498	10.498	0.000	0.000	0.000	0.000
121	C	281	SER	0	-0.175	-0.085	26.171	-0.155	-0.155	0.000	0.000	0.000	0.000
122	C	282	TYR	0	0.069	0.031	18.461	0.778	0.778	0.000	0.000	0.000	0.000
123	C	283	LYS	1	0.902	0.967	24.204	-10.501	-10.501	0.000	0.000	0.000	0.000
124	C	284	GLY	0	-0.059	-0.054	23.156	-0.182	-0.182	0.000	0.000	0.000	0.000
125	C	285	THR	0	-0.005	-0.018	23.563	-0.124	-0.124	0.000	0.000	0.000	0.000
126	C	286	VAL	0	-0.069	-0.037	25.422	-0.606	-0.606	0.000	0.000	0.000	0.000
127	C	287	ASP	-1	-0.869	-0.916	23.383	13.288	13.288	0.000	0.000	0.000	0.000
128	C	288	CYS	0	0.016	0.057	21.869	0.523	0.523	0.000	0.000	0.000	0.000
129	C	289	VAL	0	-0.029	-0.034	23.938	-0.096	-0.096	0.000	0.000	0.000	0.000
130	C	290	GLN	0	0.070	0.041	20.554	0.212	0.212	0.000	0.000	0.000	0.000
131	C	291	ALA	0	0.092	0.034	20.191	0.061	0.061	0.000	0.000	0.000	0.000
132	C	292	ARG	1	0.946	0.979	21.898	-11.474	-11.474	0.000	0.000	0.000	0.000
133	C	293	ALA	0	-0.014	0.001	24.979	-0.250	-0.250	0.000	0.000	0.000	0.000
134	C	294	ALA	0	-0.003	-0.001	22.091	-0.327	-0.327	0.000	0.000	0.000	0.000
135	C	295	LEU	0	-0.003	0.003	22.804	0.028	0.028	0.000	0.000	0.000	0.000
136	C	296	ASP	-1	-0.900	-0.965	25.437	10.497	10.497	0.000	0.000	0.000	0.000
137	C	297	LYS	1	0.867	0.954	26.338	-11.062	-11.062	0.000	0.000	0.000	0.000
138	C	298	ALA	0	0.033	0.012	25.172	-0.330	-0.330	0.000	0.000	0.000	0.000
139	C	299	THR	0	0.029	0.007	27.307	-0.325	-0.325	0.000	0.000	0.000	0.000
140	C	300	VAL	0	-0.031	-0.013	30.313	-0.277	-0.277	0.000	0.000	0.000	0.000
141	C	301	LEU	0	-0.051	-0.044	28.163	-0.214	-0.214	0.000	0.000	0.000	0.000
142	C	302	LEU	0	0.045	0.035	28.002	-0.259	-0.259	0.000	0.000	0.000	0.000
143	C	303	SER	0	-0.083	-0.020	32.302	-0.243	-0.243	0.000	0.000	0.000	0.000
144	C	304	MET	0	-0.088	-0.028	33.646	-0.337	-0.337	0.000	0.000	0.000	0.000
145	C	314	VAL	0	-0.031	-0.009	30.978	-0.003	-0.003	0.000	0.000	0.000	0.000
146	C	315	TRP	0	-0.002	-0.026	22.615	0.177	0.177	0.000	0.000	0.000	0.000
147	C	316	GLY	0	-0.004	0.025	29.073	-0.104	-0.104	0.000	0.000	0.000	0.000
148	C	317	SER	0	-0.026	0.068	30.316	0.257	0.257	0.000	0.000	0.000	0.000
149	C	318	GLY	0	0.164	-0.021	31.302	-0.294	-0.294	0.000	0.000	0.000	0.000
150	C	319	GLY	0	-0.018	-0.023	30.792	0.205	0.205	0.000	0.000	0.000	0.000
151	C	320	GLY	0	-0.058	-0.020	31.245	0.319	0.319	0.000	0.000	0.000	0.000
152	C	321	GLN	0	0.054	-0.008	28.722	0.022	0.022	0.000	0.000	0.000	0.000
153	C	322	GLN	0	-0.052	0.001	32.098	0.177	0.177	0.000	0.000	0.000	0.000
154	C	323	PRO	0	0.015	0.012	34.336	-0.156	-0.156	0.000	0.000	0.000	0.000
155	C	324	VAL	0	0.103	0.045	37.716	-0.067	-0.067	0.000	0.000	0.000	0.000
156	C	325	ASN	0	-0.007	-0.042	40.343	-0.008	-0.008	0.000	0.000	0.000	0.000
157	C	326	HIS	0	-0.013	-0.019	37.313	-0.028	-0.028	0.000	0.000	0.000	0.000
158	C	327	LEU	0	-0.030	-0.013	36.213	0.016	0.016	0.000	0.000	0.000	0.000
159	C	328	VAL	0	0.017	0.044	39.950	-0.032	-0.032	0.000	0.000	0.000	0.000
160	C	329	LYS	1	0.928	0.984	41.506	-7.587	-7.587	0.000	0.000	0.000	0.000
161	C	330	GLU	-1	-0.900	-0.952	38.233	8.061	8.061	0.000	0.000	0.000	0.000
162	C	331	ILE	0	-0.019	-0.013	41.619	-0.047	-0.047	0.000	0.000	0.000	0.000
163	C	332	ASP	-1	-0.804	-0.911	43.556	6.489	6.489	0.000	0.000	0.000	0.000
164	C	333	MET	0	-0.054	-0.028	42.259	-0.190	-0.190	0.000	0.000	0.000	0.000
165	C	334	LEU	0	0.003	0.032	41.168	-0.098	-0.098	0.000	0.000	0.000	0.000
166	C	335	LEU	0	-0.006	0.002	44.503	-0.119	-0.119	0.000	0.000	0.000	0.000
167	C	336	LYS	1	0.856	0.919	48.034	-6.455	-6.455	0.000	0.000	0.000	0.000
168	C	337	GLU	-1	-0.967	-0.989	44.257	7.165	7.165	0.000	0.000	0.000	0.000
169	C	338	TYR	0	-0.017	0.004	47.381	-0.115	-0.115	0.000	0.000	0.000	0.000
170	C	339	LEU	0	-0.066	-0.035	48.698	-0.132	-0.132	0.000	0.000	0.000	0.000
171	C	340	LEU	0	-0.073	-0.034	51.176	-0.168	-0.168	0.000	0.000	0.000	0.000
172	C	341	SER	0	-0.010	0.006	47.357	-0.105	-0.105	0.000	0.000	0.000	0.000
173	C	342	GLY	0	-0.023	-0.017	50.128	-0.068	-0.068	0.000	0.000	0.000	0.000
174	C	343	ASP	-1	-0.907	-0.958	45.398	7.067	7.067	0.000	0.000	0.000	0.000
175	C	344	ILE	0	-0.007	-0.026	46.505	0.098	0.098	0.000	0.000	0.000	0.000
176	C	345	SER	0	0.011	0.002	42.442	0.095	0.095	0.000	0.000	0.000	0.000
177	C	346	GLU	-1	-0.951	-0.955	40.893	8.052	8.052	0.000	0.000	0.000	0.000
178	C	347	ALA	0	0.082	0.035	41.616	0.140	0.140	0.000	0.000	0.000	0.000
179	C	348	GLU	-1	-0.872	-0.911	39.995	7.860	7.860	0.000	0.000	0.000	0.000
180	C	349	HIS	0	-0.064	-0.051	34.157	0.348	0.348	0.000	0.000	0.000	0.000
181	C	350	CYS	0	0.058	0.041	36.999	0.253	0.253	0.000	0.000	0.000	0.000
182	C	351	LEU	0	-0.030	-0.018	37.988	0.125	0.125	0.000	0.000	0.000	0.000
183	C	352	LYS	1	0.857	0.905	34.415	-8.713	-8.713	0.000	0.000	0.000	0.000
184	C	353	GLU	-1	-0.929	-0.966	32.704	9.663	9.663	0.000	0.000	0.000	0.000
185	C	354	LEU	0	-0.018	0.010	33.102	0.294	0.294	0.000	0.000	0.000	0.000
186	C	355	GLH	0	-0.100	-0.111	28.446	0.367	0.367	0.000	0.000	0.000	0.000
187	C	356	VAL	0	0.006	-0.001	33.286	0.150	0.150	0.000	0.000	0.000	0.000
188	C	357	PRO	0	0.014	-0.007	34.631	-0.274	-0.274	0.000	0.000	0.000	0.000
189	C	358	HIS	0	-0.033	-0.022	36.080	-0.369	-0.369	0.000	0.000	0.000	0.000
190	C	359	PHE	0	-0.016	-0.017	39.430	-0.157	-0.157	0.000	0.000	0.000	0.000
191	C	360	HIS	0	0.022	0.021	38.302	-0.066	-0.066	0.000	0.000	0.000	0.000
192	C	361	HIS	0	0.001	0.004	42.806	-0.285	-0.285	0.000	0.000	0.000	0.000
193	C	362	GLU	-1	-0.818	-0.907	43.916	6.733	6.733	0.000	0.000	0.000	0.000
194	C	363	LEU	0	0.049	0.030	44.016	-0.124	-0.124	0.000	0.000	0.000	0.000
195	C	364	VAL	0	-0.003	-0.013	45.945	-0.137	-0.137	0.000	0.000	0.000	0.000
196	C	365	TYR	0	-0.086	-0.043	48.796	-0.123	-0.123	0.000	0.000	0.000	0.000
197	C	366	GLU	-1	-0.805	-0.930	46.830	6.677	6.677	0.000	0.000	0.000	0.000
198	C	367	ALA	0	-0.003	-0.006	49.824	-0.131	-0.131	0.000	0.000	0.000	0.000
199	C	368	ILE	0	-0.038	-0.026	51.530	-0.140	-0.140	0.000	0.000	0.000	0.000
200	C	369	VAL	0	0.041	0.029	53.146	-0.143	-0.143	0.000	0.000	0.000	0.000
201	C	370	MET	0	0.032	0.025	50.218	-0.136	-0.136	0.000	0.000	0.000	0.000
202	C	371	VAL	0	-0.090	-0.039	55.585	-0.125	-0.125	0.000	0.000	0.000	0.000
203	C	372	LEU	0	-0.092	-0.040	57.934	-0.134	-0.134	0.000	0.000	0.000	0.000
204	C	373	GLU	-1	-0.940	-0.981	57.212	5.513	5.513	0.000	0.000	0.000	0.000
205	C	374	SER	0	-0.039	0.014	59.067	-0.048	-0.048	0.000	0.000	0.000	0.000
206	C	375	THR	0	-0.015	-0.025	60.901	-0.104	-0.104	0.000	0.000	0.000	0.000
207	C	376	GLY	0	-0.084	-0.035	63.385	0.024	0.024	0.000	0.000	0.000	0.000
208	C	377	GLU	-1	-0.887	-0.974	63.033	5.100	5.100	0.000	0.000	0.000	0.000
209	C	378	SER	0	-0.030	-0.008	59.157	0.025	0.025	0.000	0.000	0.000	0.000
210	C	379	ALA	0	0.090	0.060	56.917	0.079	0.079	0.000	0.000	0.000	0.000
211	C	380	PHE	0	0.049	0.033	56.614	0.103	0.103	0.000	0.000	0.000	0.000
212	C	381	LYS	1	0.924	0.965	57.435	-5.324	-5.324	0.000	0.000	0.000	0.000
213	C	382	MET	0	0.036	0.019	53.192	0.065	0.065	0.000	0.000	0.000	0.000
214	C	383	ILE	0	0.079	0.041	51.936	0.147	0.147	0.000	0.000	0.000	0.000
215	C	384	LEU	0	-0.015	-0.010	52.826	0.106	0.106	0.000	0.000	0.000	0.000
216	C	385	ASP	-1	-0.953	-0.984	53.140	5.857	5.857	0.000	0.000	0.000	0.000
217	C	386	LEU	0	0.008	0.012	46.433	0.102	0.102	0.000	0.000	0.000	0.000
218	C	387	LEU	0	0.052	0.004	48.776	0.143	0.143	0.000	0.000	0.000	0.000
219	C	388	LYS	1	0.886	0.954	50.003	-5.707	-5.707	0.000	0.000	0.000	0.000
220	C	389	SER	0	-0.053	-0.032	46.669	0.059	0.059	0.000	0.000	0.000	0.000
221	C	390	LEU	0	0.054	0.046	43.703	0.146	0.146	0.000	0.000	0.000	0.000
222	C	391	TRP	0	0.002	0.018	45.215	0.157	0.157	0.000	0.000	0.000	0.000
223	C	392	LYS	1	0.912	0.919	46.521	-6.244	-6.244	0.000	0.000	0.000	0.000
224	C	393	SER	0	-0.058	0.037	42.191	-0.009	-0.009	0.000	0.000	0.000	0.000
225	C	394	SER	0	-0.035	-0.034	41.809	0.197	0.197	0.000	0.000	0.000	0.000
226	C	395	THR	0	-0.079	-0.073	40.063	0.247	0.247	0.000	0.000	0.000	0.000
227	C	396	ILE	0	-0.044	-0.022	41.376	0.118	0.118	0.000	0.000	0.000	0.000
228	C	397	THR	0	0.000	0.009	41.237	-0.216	-0.216	0.000	0.000	0.000	0.000
229	C	398	ILE	0	0.132	0.018	43.810	-0.069	-0.069	0.000	0.000	0.000	0.000
230	C	399	ASP	-1	-0.975	-0.979	44.379	7.027	7.027	0.000	0.000	0.000	0.000
231	C	400	GLN	0	-0.010	-0.002	42.425	-0.125	-0.125	0.000	0.000	0.000	0.000
232	C	401	MET	0	0.040	0.023	45.588	-0.048	-0.048	0.000	0.000	0.000	0.000
233	C	402	LYS	1	0.890	0.967	48.748	-6.346	-6.346	0.000	0.000	0.000	0.000
234	C	403	ARG	1	0.970	0.984	44.446	-7.198	-7.198	0.000	0.000	0.000	0.000
235	C	404	GLY	0	0.016	-0.002	49.040	-0.063	-0.063	0.000	0.000	0.000	0.000
236	C	405	TYR	0	0.052	-0.010	50.257	-0.062	-0.062	0.000	0.000	0.000	0.000
237	C	406	GLU	-1	-0.919	-0.953	52.420	6.007	6.007	0.000	0.000	0.000	0.000
238	C	407	ARG	1	0.864	0.941	47.272	-6.764	-6.764	0.000	0.000	0.000	0.000
239	C	408	ILE	0	0.045	0.034	53.357	-0.079	-0.079	0.000	0.000	0.000	0.000
240	C	409	TYR	0	-0.087	-0.048	55.992	-0.114	-0.114	0.000	0.000	0.000	0.000
241	C	410	ASN	0	-0.097	-0.046	56.130	-0.159	-0.159	0.000	0.000	0.000	0.000
242	C	411	GLU	-1	-0.791	-0.910	54.365	5.817	5.817	0.000	0.000	0.000	0.000
243	C	412	ILE	0	-0.007	0.020	58.337	-0.076	-0.076	0.000	0.000	0.000	0.000
244	C	413	PRO	0	-0.081	-0.024	61.051	-0.097	-0.097	0.000	0.000	0.000	0.000
245	C	414	ASP	-1	-0.951	-0.986	59.150	5.345	5.345	0.000	0.000	0.000	0.000
246	C	415	ILE	0	0.133	0.054	57.121	-0.054	-0.054	0.000	0.000	0.000	0.000
247	C	416	ASN	0	-0.063	-0.005	61.152	-0.059	-0.059	0.000	0.000	0.000	0.000
248	C	417	LEU	0	-0.117	-0.057	63.697	-0.120	-0.120	0.000	0.000	0.000	0.000
249	C	418	ASP	-1	-0.915	-0.940	61.112	5.214	5.214	0.000	0.000	0.000	0.000
250	C	419	VAL	0	-0.049	-0.024	61.803	-0.039	-0.039	0.000	0.000	0.000	0.000
251	C	420	PRO	0	0.058	0.039	64.980	-0.017	-0.017	0.000	0.000	0.000	0.000
252	C	421	HIS	0	-0.052	-0.046	67.424	0.014	0.014	0.000	0.000	0.000	0.000
253	C	422	SER	0	0.018	-0.037	62.894	0.022	0.022	0.000	0.000	0.000	0.000
254	C	423	TYR	0	0.065	0.031	63.847	0.018	0.018	0.000	0.000	0.000	0.000
255	C	424	SER	0	-0.073	-0.015	65.544	0.015	0.015	0.000	0.000	0.000	0.000
256	C	425	VAL	0	-0.052	-0.040	62.350	-0.030	-0.030	0.000	0.000	0.000	0.000
257	C	426	LEU	0	0.078	0.023	59.040	0.035	0.035	0.000	0.000	0.000	0.000
258	C	427	GLU	-1	-0.874	-0.951	61.208	4.877	4.877	0.000	0.000	0.000	0.000
259	C	428	ARG	1	0.927	0.966	63.794	-4.961	-4.961	0.000	0.000	0.000	0.000
260	C	429	PHE	0	0.006	-0.004	55.316	0.020	0.020	0.000	0.000	0.000	0.000
261	C	430	VAL	0	0.004	0.014	58.824	0.083	0.083	0.000	0.000	0.000	0.000
262	C	431	GLU	-1	-0.856	-0.926	60.128	5.084	5.084	0.000	0.000	0.000	0.000
263	C	432	GLU	-1	-0.934	-0.967	59.947	5.227	5.227	0.000	0.000	0.000	0.000
264	C	433	CYS	0	-0.102	-0.030	56.194	0.093	0.093	0.000	0.000	0.000	0.000
265	C	434	PHE	0	0.005	-0.005	57.530	0.035	0.035	0.000	0.000	0.000	0.000
266	C	435	GLN	0	-0.008	0.023	59.246	0.041	0.041	0.000	0.000	0.000	0.000
267	C	436	ALA	0	-0.073	-0.044	56.440	0.002	0.002	0.000	0.000	0.000	0.000
268	C	437	GLY	0	-0.076	-0.040	55.960	0.097	0.097	0.000	0.000	0.000	0.000
269	C	438	ILE	0	-0.056	-0.017	51.292	0.088	0.088	0.000	0.000	0.000	0.000
270	C	439	ILE	0	-0.001	0.011	52.517	0.105	0.105	0.000	0.000	0.000	0.000
271	C	440	SER	0	0.033	0.009	54.933	-0.099	-0.099	0.000	0.000	0.000	0.000
272	C	441	LYS	1	0.955	0.964	56.836	-5.239	-5.239	0.000	0.000	0.000	0.000
273	C	442	GLN	0	-0.024	-0.056	57.337	0.014	0.014	0.000	0.000	0.000	0.000
274	C	443	LEU	0	0.043	0.036	54.038	0.008	0.008	0.000	0.000	0.000	0.000
275	C	444	ARG	1	0.959	0.978	58.040	-5.087	-5.087	0.000	0.000	0.000	0.000
276	C	445	ASP	-1	-1.003	-0.984	60.716	5.020	5.020	0.000	0.000	0.000	0.000
277	C	446	LEU	0	-0.071	-0.021	57.713	-0.065	-0.065	0.000	0.000	0.000	0.000
278	C	447	CYS	0	-0.022	-0.016	61.368	0.044	0.044	0.000	0.000	0.000	0.000
279	C	448	PRO	0	-0.021	-0.003	61.283	-0.100	-0.100	0.000	0.000	0.000	0.000
280	C	449	SER	0	0.058	0.021	64.556	-0.020	-0.020	0.000	0.000	0.000	0.000
281	C	450	ARG	1	0.867	0.952	67.793	-4.711	-4.711	0.000	0.000	0.000	0.000

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