FMO DATABASE

FMODB ID: RY838

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3563155.977138
FMO2-HF: Nuclear repulsion	3451329.354753
FMO2-HF: Total energy	-111826.622385
FMO2-MP2: Total energy	-112147.303266

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.
119.741	127.647	2.437	-3.813	-6.531	0.03

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 : -0.919 / q_NPA : -0.983

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	-0.059	-0.033	2.727	-11.629	-8.454	0.548	-1.252	-2.471	0.013
4	C	164	PHE	0	0.017	0.002	3.072	-9.758	-6.921	0.079	-1.171	-1.745	0.004
5	C	165	GLU	-1	-0.776	-0.889	4.637	36.751	37.026	-0.001	-0.027	-0.248	0.000
6	C	166	LYS	1	0.782	0.887	7.157	-31.942	-31.942	0.000	0.000	0.000	0.000
7	C	167	THR	0	-0.109	-0.075	7.629	-4.283	-4.283	0.000	0.000	0.000	0.000
8	C	168	LEU	0	0.093	0.051	8.100	-2.267	-2.267	0.000	0.000	0.000	0.000
9	C	169	THR	0	0.033	0.036	10.424	-1.732	-1.732	0.000	0.000	0.000	0.000
10	C	170	PRO	0	-0.014	-0.018	11.908	-1.499	-1.499	0.000	0.000	0.000	0.000
11	C	171	ILE	0	0.006	0.008	13.176	-1.022	-1.022	0.000	0.000	0.000	0.000
12	C	172	ILE	0	-0.004	-0.002	11.948	-0.994	-0.994	0.000	0.000	0.000	0.000
13	C	173	GLN	0	-0.028	-0.026	15.963	-1.022	-1.022	0.000	0.000	0.000	0.000
14	C	174	GLU	-1	-0.943	-0.958	18.031	13.441	13.441	0.000	0.000	0.000	0.000
15	C	175	TYR	0	0.006	-0.013	19.009	-0.980	-0.980	0.000	0.000	0.000	0.000
16	C	176	PHE	0	-0.115	-0.066	17.716	-0.666	-0.666	0.000	0.000	0.000	0.000
17	C	177	GLU	-1	-0.841	-0.954	22.241	12.163	12.163	0.000	0.000	0.000	0.000
18	C	178	HIS	0	0.008	0.033	21.174	-0.898	-0.898	0.000	0.000	0.000	0.000
19	C	179	GLY	0	-0.005	0.005	24.380	-0.505	-0.505	0.000	0.000	0.000	0.000
20	C	180	ASP	-1	-0.837	-0.932	24.253	12.160	12.160	0.000	0.000	0.000	0.000
21	C	181	THR	0	-0.001	-0.022	22.346	0.717	0.717	0.000	0.000	0.000	0.000
22	C	182	ASN	0	-0.104	-0.069	21.661	0.752	0.752	0.000	0.000	0.000	0.000
23	C	183	GLU	-1	-0.901	-0.952	21.053	14.669	14.669	0.000	0.000	0.000	0.000
24	C	184	VAL	0	-0.026	-0.011	16.693	0.777	0.777	0.000	0.000	0.000	0.000
25	C	185	ALA	0	-0.007	-0.011	17.682	0.859	0.859	0.000	0.000	0.000	0.000
26	C	186	GLU	-1	-0.947	-0.955	18.395	13.517	13.517	0.000	0.000	0.000	0.000
27	C	187	MET	0	0.033	0.012	15.788	0.874	0.874	0.000	0.000	0.000	0.000
28	C	188	LEU	0	-0.029	-0.012	12.338	1.473	1.473	0.000	0.000	0.000	0.000
29	C	189	ARG	1	0.915	0.967	13.540	-14.033	-14.033	0.000	0.000	0.000	0.000
30	C	190	ASP	-1	-0.925	-0.957	15.434	16.471	16.471	0.000	0.000	0.000	0.000
31	C	191	LEU	0	-0.064	-0.026	10.251	0.653	0.653	0.000	0.000	0.000	0.000
32	C	192	ASN	0	-0.122	-0.054	10.765	1.053	1.053	0.000	0.000	0.000	0.000
33	C	193	LEU	0	0.006	0.013	7.623	1.789	1.789	0.000	0.000	0.000	0.000
34	C	194	GLY	0	0.040	0.011	8.334	-2.111	-2.111	0.000	0.000	0.000	0.000
35	C	195	GLU	-1	-0.873	-0.954	9.192	27.487	27.487	0.000	0.000	0.000	0.000
36	C	196	MET	0	-0.100	-0.042	2.333	-8.349	-6.730	1.811	-1.363	-2.067	0.013
37	C	197	LYS	1	0.930	0.955	7.085	-21.245	-21.245	0.000	0.000	0.000	0.000
38	C	198	SER	0	-0.059	-0.020	9.865	0.059	0.059	0.000	0.000	0.000	0.000
39	C	199	GLY	0	0.034	0.029	6.662	-1.116	-1.116	0.000	0.000	0.000	0.000
40	C	200	VAL	0	0.011	0.002	7.741	1.133	1.133	0.000	0.000	0.000	0.000
41	C	201	PRO	0	0.054	0.013	10.275	-1.197	-1.197	0.000	0.000	0.000	0.000
42	C	202	VAL	0	-0.036	0.002	9.363	-1.023	-1.023	0.000	0.000	0.000	0.000
43	C	203	LEU	0	0.017	0.016	8.050	-1.391	-1.391	0.000	0.000	0.000	0.000
44	C	204	ALA	0	0.030	0.017	10.510	-1.728	-1.728	0.000	0.000	0.000	0.000
45	C	205	VAL	0	0.013	-0.004	14.027	-1.394	-1.394	0.000	0.000	0.000	0.000
46	C	206	SER	0	0.005	-0.013	12.411	-0.580	-0.580	0.000	0.000	0.000	0.000
47	C	207	LEU	0	-0.006	0.006	12.549	-0.716	-0.716	0.000	0.000	0.000	0.000
48	C	208	ALA	0	0.025	0.023	15.683	-1.191	-1.191	0.000	0.000	0.000	0.000
49	C	209	LEU	0	-0.100	-0.049	17.016	-1.350	-1.350	0.000	0.000	0.000	0.000
50	C	210	GLU	-1	-0.948	-0.954	16.780	17.192	17.192	0.000	0.000	0.000	0.000
51	C	211	GLY	0	-0.009	0.003	20.472	-0.374	-0.374	0.000	0.000	0.000	0.000
52	C	212	LYS	1	0.812	0.904	22.229	-12.542	-12.542	0.000	0.000	0.000	0.000
53	C	213	ALA	0	0.063	0.025	24.458	0.443	0.443	0.000	0.000	0.000	0.000
54	C	214	SER	0	0.017	0.035	25.786	0.298	0.298	0.000	0.000	0.000	0.000
55	C	215	HIS	0	0.050	0.024	21.387	0.129	0.129	0.000	0.000	0.000	0.000
56	C	216	ARG	1	0.832	0.945	21.691	-13.023	-13.023	0.000	0.000	0.000	0.000
57	C	217	GLU	-1	-0.811	-0.911	22.546	12.259	12.259	0.000	0.000	0.000	0.000
58	C	218	MET	0	-0.009	-0.001	22.605	0.377	0.377	0.000	0.000	0.000	0.000
59	C	219	THR	0	0.018	0.008	17.594	0.566	0.566	0.000	0.000	0.000	0.000
60	C	220	SER	0	-0.024	-0.005	20.160	0.424	0.424	0.000	0.000	0.000	0.000
61	C	221	LYS	1	0.835	0.907	22.059	-11.909	-11.909	0.000	0.000	0.000	0.000
62	C	222	LEU	0	-0.014	0.010	17.148	-0.016	-0.016	0.000	0.000	0.000	0.000
63	C	223	LEU	0	-0.035	-0.032	16.356	0.670	0.670	0.000	0.000	0.000	0.000
64	C	224	SER	0	0.036	0.027	19.314	0.015	0.015	0.000	0.000	0.000	0.000
65	C	225	ASP	-1	-0.800	-0.873	22.282	12.456	12.456	0.000	0.000	0.000	0.000
66	C	226	LEU	0	0.023	-0.011	16.242	0.141	0.141	0.000	0.000	0.000	0.000
67	C	227	CYS	0	-0.077	-0.028	19.121	0.785	0.785	0.000	0.000	0.000	0.000
68	C	228	GLY	0	-0.031	0.000	20.377	-0.805	-0.805	0.000	0.000	0.000	0.000
69	C	229	THR	0	-0.075	-0.035	21.280	-0.257	-0.257	0.000	0.000	0.000	0.000
70	C	230	VAL	0	-0.048	-0.032	16.854	-0.193	-0.193	0.000	0.000	0.000	0.000
71	C	231	MET	0	-0.014	0.000	14.981	1.925	1.925	0.000	0.000	0.000	0.000
72	C	232	SER	0	-0.040	-0.040	16.010	-1.258	-1.258	0.000	0.000	0.000	0.000
73	C	233	THR	0	0.074	0.030	17.695	0.371	0.371	0.000	0.000	0.000	0.000
74	C	234	ASN	0	-0.045	-0.036	17.297	-0.503	-0.503	0.000	0.000	0.000	0.000
75	C	235	ASP	-1	-0.789	-0.853	13.287	23.260	23.260	0.000	0.000	0.000	0.000
76	C	236	VAL	0	0.060	0.015	14.573	1.161	1.161	0.000	0.000	0.000	0.000
77	C	237	GLU	-1	-0.903	-0.951	16.470	15.368	15.368	0.000	0.000	0.000	0.000
78	C	238	LYS	1	0.871	0.914	12.259	-19.606	-19.606	0.000	0.000	0.000	0.000
79	C	239	SER	0	-0.007	-0.027	11.375	0.203	0.203	0.000	0.000	0.000	0.000
80	C	240	PHE	0	0.042	0.014	12.900	0.348	0.348	0.000	0.000	0.000	0.000
81	C	241	ASP	-1	-0.793	-0.877	13.993	18.806	18.806	0.000	0.000	0.000	0.000
82	C	242	LYS	1	0.736	0.849	7.547	-35.652	-35.652	0.000	0.000	0.000	0.000
83	C	243	LEU	0	0.033	0.021	12.233	-0.200	-0.200	0.000	0.000	0.000	0.000
84	C	244	LEU	0	-0.031	-0.014	14.672	-0.970	-0.970	0.000	0.000	0.000	0.000
85	C	245	LYS	1	0.894	0.952	12.569	-21.028	-21.028	0.000	0.000	0.000	0.000
86	C	246	ASP	-1	-0.752	-0.857	10.940	29.423	29.423	0.000	0.000	0.000	0.000
87	C	247	LEU	0	0.008	0.015	14.056	-0.785	-0.785	0.000	0.000	0.000	0.000
88	C	248	PRO	0	-0.058	-0.051	17.054	-0.650	-0.650	0.000	0.000	0.000	0.000
89	C	249	GLU	-1	-0.912	-0.954	13.200	20.188	20.188	0.000	0.000	0.000	0.000
90	C	250	LEU	0	0.035	0.006	13.796	-0.321	-0.321	0.000	0.000	0.000	0.000
91	C	251	ALA	0	-0.103	-0.055	17.008	-0.784	-0.784	0.000	0.000	0.000	0.000
92	C	252	LEU	0	-0.084	-0.021	17.629	-1.086	-1.086	0.000	0.000	0.000	0.000
93	C	253	ASP	-1	-0.854	-0.922	17.071	16.703	16.703	0.000	0.000	0.000	0.000
94	C	254	THR	0	-0.058	-0.029	20.016	-0.693	-0.693	0.000	0.000	0.000	0.000
95	C	255	PRO	0	0.049	0.028	21.835	0.003	0.003	0.000	0.000	0.000	0.000
96	C	256	ARG	1	0.892	0.938	24.798	-11.151	-11.151	0.000	0.000	0.000	0.000
97	C	257	ALA	0	0.091	0.044	19.803	-0.162	-0.162	0.000	0.000	0.000	0.000
98	C	258	PRO	0	-0.005	0.007	21.526	0.246	0.246	0.000	0.000	0.000	0.000
99	C	259	GLN	0	-0.024	-0.013	23.269	0.019	0.019	0.000	0.000	0.000	0.000
100	C	260	LEU	0	-0.023	-0.013	22.747	-0.149	-0.149	0.000	0.000	0.000	0.000
101	C	261	VAL	0	0.089	0.043	18.248	-0.032	-0.032	0.000	0.000	0.000	0.000
102	C	262	GLY	0	0.045	0.018	21.034	-0.028	-0.028	0.000	0.000	0.000	0.000
103	C	263	GLN	0	-0.040	-0.035	24.143	-0.617	-0.617	0.000	0.000	0.000	0.000
104	C	264	PHE	0	0.027	0.007	20.099	-0.140	-0.140	0.000	0.000	0.000	0.000
105	C	265	ILE	0	-0.013	0.012	20.465	0.029	0.029	0.000	0.000	0.000	0.000
106	C	266	ALA	0	-0.022	-0.019	22.861	-0.281	-0.281	0.000	0.000	0.000	0.000
107	C	267	ARG	1	0.792	0.869	24.801	-12.234	-12.234	0.000	0.000	0.000	0.000
108	C	268	ALA	0	-0.007	0.017	21.427	-0.121	-0.121	0.000	0.000	0.000	0.000
109	C	269	VAL	0	-0.009	-0.029	23.318	-0.107	-0.107	0.000	0.000	0.000	0.000
110	C	270	GLY	0	0.001	0.026	25.653	-0.329	-0.329	0.000	0.000	0.000	0.000
111	C	271	ASP	-1	-0.936	-0.954	24.986	11.811	11.811	0.000	0.000	0.000	0.000
112	C	272	GLY	0	0.009	-0.004	26.653	-0.016	-0.016	0.000	0.000	0.000	0.000
113	C	273	ILE	0	-0.081	-0.021	19.016	0.260	0.260	0.000	0.000	0.000	0.000
114	C	274	LEU	0	-0.034	-0.029	20.304	0.808	0.808	0.000	0.000	0.000	0.000
115	C	275	CYS	0	-0.022	-0.004	22.914	-0.954	-0.954	0.000	0.000	0.000	0.000
116	C	276	ASN	0	0.014	0.005	24.854	-0.043	-0.043	0.000	0.000	0.000	0.000
117	C	277	THR	0	0.002	0.008	28.288	-0.144	-0.144	0.000	0.000	0.000	0.000
118	C	278	TYR	0	0.008	-0.020	18.111	-0.216	-0.216	0.000	0.000	0.000	0.000
119	C	279	ILE	0	0.021	0.005	24.629	0.217	0.217	0.000	0.000	0.000	0.000
120	C	280	ASP	-1	-0.865	-0.935	25.604	10.784	10.784	0.000	0.000	0.000	0.000
121	C	281	SER	0	-0.133	-0.054	24.800	-0.271	-0.271	0.000	0.000	0.000	0.000
122	C	282	TYR	0	0.037	0.012	17.138	0.523	0.523	0.000	0.000	0.000	0.000
123	C	283	LYS	1	0.892	0.964	23.588	-10.419	-10.419	0.000	0.000	0.000	0.000
124	C	284	GLY	0	-0.039	-0.045	22.559	-0.217	-0.217	0.000	0.000	0.000	0.000
125	C	285	THR	0	-0.006	-0.014	23.050	-0.075	-0.075	0.000	0.000	0.000	0.000
126	C	286	VAL	0	-0.035	-0.024	24.859	-0.580	-0.580	0.000	0.000	0.000	0.000
127	C	287	ASP	-1	-0.882	-0.925	23.363	13.257	13.257	0.000	0.000	0.000	0.000
128	C	288	CYS	0	0.002	0.024	21.848	0.632	0.632	0.000	0.000	0.000	0.000
129	C	289	VAL	0	0.006	-0.017	24.181	-0.085	-0.085	0.000	0.000	0.000	0.000
130	C	290	GLN	0	0.024	0.006	21.834	-0.073	-0.073	0.000	0.000	0.000	0.000
131	C	291	ALA	0	0.109	0.063	20.451	0.093	0.093	0.000	0.000	0.000	0.000
132	C	292	ARG	1	0.918	0.962	22.270	-11.453	-11.453	0.000	0.000	0.000	0.000
133	C	293	ALA	0	0.005	0.010	25.775	-0.208	-0.208	0.000	0.000	0.000	0.000
134	C	294	ALA	0	-0.013	-0.007	22.641	-0.314	-0.314	0.000	0.000	0.000	0.000
135	C	295	LEU	0	0.001	0.004	22.436	0.056	0.056	0.000	0.000	0.000	0.000
136	C	296	ASP	-1	-0.884	-0.949	25.710	10.546	10.546	0.000	0.000	0.000	0.000
137	C	297	LYS	1	0.830	0.926	26.915	-11.151	-11.151	0.000	0.000	0.000	0.000
138	C	298	ALA	0	0.031	0.014	25.460	-0.316	-0.316	0.000	0.000	0.000	0.000
139	C	299	THR	0	0.001	-0.014	27.609	-0.281	-0.281	0.000	0.000	0.000	0.000
140	C	300	VAL	0	-0.015	-0.010	30.538	-0.278	-0.278	0.000	0.000	0.000	0.000
141	C	301	LEU	0	-0.043	-0.018	28.326	-0.225	-0.225	0.000	0.000	0.000	0.000
142	C	302	LEU	0	0.055	0.040	28.152	-0.253	-0.253	0.000	0.000	0.000	0.000
143	C	303	SER	0	-0.137	-0.042	32.351	-0.316	-0.316	0.000	0.000	0.000	0.000
144	C	304	MET	0	-0.047	-0.032	34.562	-0.338	-0.338	0.000	0.000	0.000	0.000
145	C	314	VAL	0	-0.022	-0.011	30.709	-0.024	-0.024	0.000	0.000	0.000	0.000
146	C	315	TRP	0	-0.001	-0.030	23.027	0.083	0.083	0.000	0.000	0.000	0.000
147	C	316	GLY	0	-0.006	0.030	29.317	-0.092	-0.092	0.000	0.000	0.000	0.000
148	C	317	SER	0	-0.045	-0.002	30.512	0.254	0.254	0.000	0.000	0.000	0.000
149	C	318	GLY	0	0.154	0.027	31.329	-0.294	-0.294	0.000	0.000	0.000	0.000
150	C	319	GLY	0	-0.006	-0.002	31.017	0.210	0.210	0.000	0.000	0.000	0.000
151	C	320	GLY	0	-0.040	-0.030	31.352	0.310	0.310	0.000	0.000	0.000	0.000
152	C	321	GLN	0	0.010	0.013	28.598	-0.054	-0.054	0.000	0.000	0.000	0.000
153	C	322	GLN	0	-0.017	-0.008	31.964	0.112	0.112	0.000	0.000	0.000	0.000
154	C	323	PRO	0	0.024	0.015	34.204	-0.162	-0.162	0.000	0.000	0.000	0.000
155	C	324	VAL	0	0.075	0.031	37.486	-0.080	-0.080	0.000	0.000	0.000	0.000
156	C	325	ASN	0	0.024	0.004	40.228	0.041	0.041	0.000	0.000	0.000	0.000
157	C	326	HIS	0	-0.049	-0.035	37.079	0.008	0.008	0.000	0.000	0.000	0.000
158	C	327	LEU	0	0.007	0.000	36.126	0.003	0.003	0.000	0.000	0.000	0.000
159	C	328	VAL	0	-0.004	0.008	40.017	-0.050	-0.050	0.000	0.000	0.000	0.000
160	C	329	LYS	1	0.848	0.936	40.181	-8.043	-8.043	0.000	0.000	0.000	0.000
161	C	330	GLU	-1	-0.844	-0.924	38.339	8.051	8.051	0.000	0.000	0.000	0.000
162	C	331	ILE	0	-0.004	0.000	41.703	-0.049	-0.049	0.000	0.000	0.000	0.000
163	C	332	ASP	-1	-0.765	-0.847	43.839	6.470	6.470	0.000	0.000	0.000	0.000
164	C	333	MET	0	-0.038	-0.017	41.941	-0.174	-0.174	0.000	0.000	0.000	0.000
165	C	334	LEU	0	0.011	0.034	41.732	-0.108	-0.108	0.000	0.000	0.000	0.000
166	C	335	LEU	0	-0.007	-0.005	44.917	-0.121	-0.121	0.000	0.000	0.000	0.000
167	C	336	LYS	1	0.786	0.848	48.464	-6.527	-6.527	0.000	0.000	0.000	0.000
168	C	337	GLU	-1	-0.963	-0.984	44.552	7.153	7.153	0.000	0.000	0.000	0.000
169	C	338	TYR	0	-0.022	-0.014	47.827	-0.124	-0.124	0.000	0.000	0.000	0.000
170	C	339	LEU	0	-0.054	-0.035	49.265	-0.131	-0.131	0.000	0.000	0.000	0.000
171	C	340	LEU	0	-0.071	-0.031	51.693	-0.169	-0.169	0.000	0.000	0.000	0.000
172	C	341	SER	0	-0.011	-0.003	47.850	-0.099	-0.099	0.000	0.000	0.000	0.000
173	C	342	GLY	0	-0.015	-0.011	50.764	-0.068	-0.068	0.000	0.000	0.000	0.000
174	C	343	ASP	-1	-0.875	-0.931	46.578	6.985	6.985	0.000	0.000	0.000	0.000
175	C	344	ILE	0	-0.016	-0.026	47.131	0.098	0.098	0.000	0.000	0.000	0.000
176	C	345	SER	0	-0.056	-0.026	43.337	0.088	0.088	0.000	0.000	0.000	0.000
177	C	346	GLU	-1	-0.925	-0.959	41.512	7.961	7.961	0.000	0.000	0.000	0.000
178	C	347	ALA	0	0.055	0.026	42.309	0.143	0.143	0.000	0.000	0.000	0.000
179	C	348	GLU	-1	-0.843	-0.891	41.038	7.904	7.904	0.000	0.000	0.000	0.000
180	C	349	HIS	0	-0.045	-0.037	34.994	0.295	0.295	0.000	0.000	0.000	0.000
181	C	350	CYS	0	0.045	0.027	37.668	0.254	0.254	0.000	0.000	0.000	0.000
182	C	351	LEU	0	-0.024	-0.024	38.485	0.116	0.116	0.000	0.000	0.000	0.000
183	C	352	LYS	1	0.756	0.865	36.392	-8.074	-8.074	0.000	0.000	0.000	0.000
184	C	353	GLU	-1	-0.911	-0.959	33.360	9.651	9.651	0.000	0.000	0.000	0.000
185	C	354	LEU	0	-0.043	-0.002	33.569	0.293	0.293	0.000	0.000	0.000	0.000
186	C	355	GLH	0	-0.031	-0.033	29.033	0.356	0.356	0.000	0.000	0.000	0.000
187	C	356	VAL	0	0.018	0.005	33.673	0.142	0.142	0.000	0.000	0.000	0.000
188	C	357	PRO	0	0.017	-0.002	35.033	-0.278	-0.278	0.000	0.000	0.000	0.000
189	C	358	HIS	0	-0.039	-0.019	36.479	-0.380	-0.380	0.000	0.000	0.000	0.000
190	C	359	PHE	0	0.000	-0.013	39.757	-0.152	-0.152	0.000	0.000	0.000	0.000
191	C	360	HIS	0	0.024	0.014	38.891	-0.065	-0.065	0.000	0.000	0.000	0.000
192	C	361	HIS	0	0.007	0.016	43.258	-0.278	-0.278	0.000	0.000	0.000	0.000
193	C	362	GLU	-1	-0.762	-0.838	44.277	6.749	6.749	0.000	0.000	0.000	0.000
194	C	363	LEU	0	0.034	0.018	44.385	-0.130	-0.130	0.000	0.000	0.000	0.000
195	C	364	VAL	0	-0.022	-0.030	46.354	-0.145	-0.145	0.000	0.000	0.000	0.000
196	C	365	TYR	0	-0.104	-0.090	49.168	-0.122	-0.122	0.000	0.000	0.000	0.000
197	C	366	GLU	-1	-0.783	-0.927	46.613	6.768	6.768	0.000	0.000	0.000	0.000
198	C	367	ALA	0	-0.009	0.000	50.226	-0.130	-0.130	0.000	0.000	0.000	0.000
199	C	368	ILE	0	-0.019	-0.022	51.957	-0.142	-0.142	0.000	0.000	0.000	0.000
200	C	369	VAL	0	0.042	0.031	54.142	-0.142	-0.142	0.000	0.000	0.000	0.000
201	C	370	MET	0	0.027	0.023	50.335	-0.126	-0.126	0.000	0.000	0.000	0.000
202	C	371	VAL	0	-0.092	-0.039	55.935	-0.125	-0.125	0.000	0.000	0.000	0.000
203	C	372	LEU	0	-0.095	-0.047	58.343	-0.135	-0.135	0.000	0.000	0.000	0.000
204	C	373	GLU	-1	-0.937	-0.981	57.002	5.572	5.572	0.000	0.000	0.000	0.000
205	C	374	SER	0	-0.039	0.012	59.420	-0.045	-0.045	0.000	0.000	0.000	0.000
206	C	375	THR	0	-0.055	-0.043	61.262	-0.117	-0.117	0.000	0.000	0.000	0.000
207	C	376	GLY	0	-0.031	-0.010	63.835	0.026	0.026	0.000	0.000	0.000	0.000
208	C	377	GLU	-1	-0.829	-0.932	63.554	5.069	5.069	0.000	0.000	0.000	0.000
209	C	378	SER	0	-0.034	-0.013	59.579	0.022	0.022	0.000	0.000	0.000	0.000
210	C	379	ALA	0	0.094	0.058	57.454	0.076	0.076	0.000	0.000	0.000	0.000
211	C	380	PHE	0	0.055	0.030	57.204	0.101	0.101	0.000	0.000	0.000	0.000
212	C	381	LYS	1	0.881	0.928	58.094	-5.425	-5.425	0.000	0.000	0.000	0.000
213	C	382	MET	0	0.000	0.012	53.728	0.074	0.074	0.000	0.000	0.000	0.000
214	C	383	ILE	0	0.067	0.038	52.591	0.145	0.145	0.000	0.000	0.000	0.000
215	C	384	LEU	0	-0.015	-0.003	53.504	0.110	0.110	0.000	0.000	0.000	0.000
216	C	385	ASP	-1	-0.867	-0.931	54.286	5.759	5.759	0.000	0.000	0.000	0.000
217	C	386	LEU	0	0.028	0.032	47.124	0.089	0.089	0.000	0.000	0.000	0.000
218	C	387	LEU	0	0.056	0.008	49.562	0.141	0.141	0.000	0.000	0.000	0.000
219	C	388	LYS	1	0.845	0.932	50.796	-5.640	-5.640	0.000	0.000	0.000	0.000
220	C	389	SER	0	-0.051	-0.028	47.857	0.043	0.043	0.000	0.000	0.000	0.000
221	C	390	LEU	0	0.049	0.041	44.354	0.149	0.149	0.000	0.000	0.000	0.000
222	C	391	TRP	0	0.001	0.013	46.091	0.161	0.161	0.000	0.000	0.000	0.000
223	C	392	LYS	1	0.921	0.930	47.462	-6.203	-6.203	0.000	0.000	0.000	0.000
224	C	393	SER	0	-0.076	-0.022	43.290	0.031	0.031	0.000	0.000	0.000	0.000
225	C	394	SER	0	-0.022	-0.025	42.856	0.168	0.168	0.000	0.000	0.000	0.000
226	C	395	THR	0	-0.026	-0.013	40.960	0.293	0.293	0.000	0.000	0.000	0.000
227	C	396	ILE	0	-0.032	-0.009	42.120	0.122	0.122	0.000	0.000	0.000	0.000
228	C	397	THR	0	0.016	0.006	41.518	-0.208	-0.208	0.000	0.000	0.000	0.000
229	C	398	ILE	0	0.063	0.006	44.565	-0.073	-0.073	0.000	0.000	0.000	0.000
230	C	399	ASP	-1	-0.841	-0.902	44.736	7.036	7.036	0.000	0.000	0.000	0.000
231	C	400	GLN	0	-0.013	-0.006	42.884	-0.115	-0.115	0.000	0.000	0.000	0.000
232	C	401	MET	0	0.034	0.017	46.127	-0.053	-0.053	0.000	0.000	0.000	0.000
233	C	402	LYS	1	0.826	0.912	49.344	-6.248	-6.248	0.000	0.000	0.000	0.000
234	C	403	ARG	1	0.859	0.916	45.224	-7.193	-7.193	0.000	0.000	0.000	0.000
235	C	404	GLY	0	0.025	0.009	49.479	-0.058	-0.058	0.000	0.000	0.000	0.000
236	C	405	TYR	0	0.049	-0.017	50.667	-0.059	-0.059	0.000	0.000	0.000	0.000
237	C	406	GLU	-1	-0.853	-0.897	52.797	5.932	5.932	0.000	0.000	0.000	0.000
238	C	407	ARG	1	0.786	0.864	47.085	-6.755	-6.755	0.000	0.000	0.000	0.000
239	C	408	ILE	0	0.030	0.027	53.600	-0.079	-0.079	0.000	0.000	0.000	0.000
240	C	409	TYR	0	-0.098	-0.091	56.284	-0.096	-0.096	0.000	0.000	0.000	0.000
241	C	410	ASN	0	-0.087	-0.034	56.305	-0.131	-0.131	0.000	0.000	0.000	0.000
242	C	411	GLU	-1	-0.754	-0.854	53.787	5.930	5.930	0.000	0.000	0.000	0.000
243	C	412	ILE	0	-0.023	0.018	58.469	-0.069	-0.069	0.000	0.000	0.000	0.000
244	C	413	PRO	0	-0.068	-0.026	61.326	-0.091	-0.091	0.000	0.000	0.000	0.000
245	C	414	ASP	-1	-0.930	-0.973	59.505	5.331	5.331	0.000	0.000	0.000	0.000
246	C	415	ILE	0	0.100	0.033	57.154	-0.050	-0.050	0.000	0.000	0.000	0.000
247	C	416	ASN	0	-0.083	-0.048	61.269	-0.087	-0.087	0.000	0.000	0.000	0.000
248	C	417	LEU	0	-0.116	-0.056	63.569	-0.120	-0.120	0.000	0.000	0.000	0.000
249	C	418	ASP	-1	-0.907	-0.940	61.185	5.223	5.223	0.000	0.000	0.000	0.000
250	C	419	VAL	0	-0.050	-0.024	62.114	-0.039	-0.039	0.000	0.000	0.000	0.000
251	C	420	PRO	0	0.055	0.049	65.157	-0.016	-0.016	0.000	0.000	0.000	0.000
252	C	421	HIS	0	-0.033	-0.035	67.682	0.010	0.010	0.000	0.000	0.000	0.000
253	C	422	SER	0	0.034	-0.005	63.235	0.009	0.009	0.000	0.000	0.000	0.000
254	C	423	TYR	0	0.017	0.016	64.207	0.042	0.042	0.000	0.000	0.000	0.000
255	C	424	SER	0	-0.026	0.004	65.968	0.022	0.022	0.000	0.000	0.000	0.000
256	C	425	VAL	0	-0.058	-0.042	62.893	-0.029	-0.029	0.000	0.000	0.000	0.000
257	C	426	LEU	0	0.074	0.033	59.144	0.031	0.031	0.000	0.000	0.000	0.000
258	C	427	GLU	-1	-0.891	-0.956	61.721	4.859	4.859	0.000	0.000	0.000	0.000
259	C	428	ARG	1	0.863	0.927	64.357	-4.952	-4.952	0.000	0.000	0.000	0.000
260	C	429	PHE	0	-0.004	-0.002	56.140	0.021	0.021	0.000	0.000	0.000	0.000
261	C	430	VAL	0	0.034	0.017	59.386	0.075	0.075	0.000	0.000	0.000	0.000
262	C	431	GLU	-1	-0.781	-0.848	60.750	5.016	5.016	0.000	0.000	0.000	0.000
263	C	432	GLU	-1	-0.896	-0.957	60.727	5.220	5.220	0.000	0.000	0.000	0.000
264	C	433	CYS	0	-0.072	-0.012	56.877	0.094	0.094	0.000	0.000	0.000	0.000
265	C	434	PHE	0	0.014	-0.008	58.353	0.039	0.039	0.000	0.000	0.000	0.000
266	C	435	GLN	0	-0.019	0.019	60.117	0.023	0.023	0.000	0.000	0.000	0.000
267	C	436	ALA	0	-0.060	-0.034	57.374	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	437	GLY	0	-0.072	-0.039	56.906	0.093	0.093	0.000	0.000	0.000	0.000
269	C	438	ILE	0	-0.065	-0.021	52.103	0.086	0.086	0.000	0.000	0.000	0.000
270	C	439	ILE	0	-0.003	0.009	53.301	0.104	0.104	0.000	0.000	0.000	0.000
271	C	440	SER	0	0.035	0.010	55.687	-0.106	-0.106	0.000	0.000	0.000	0.000
272	C	441	LYS	1	0.856	0.907	57.604	-5.119	-5.119	0.000	0.000	0.000	0.000
273	C	442	GLN	0	-0.038	-0.032	58.214	-0.001	-0.001	0.000	0.000	0.000	0.000
274	C	443	LEU	0	0.049	0.034	54.462	0.004	0.004	0.000	0.000	0.000	0.000
275	C	444	ARG	1	0.853	0.895	58.642	-5.016	-5.016	0.000	0.000	0.000	0.000
276	C	445	ASP	-1	-0.864	-0.924	61.352	5.010	5.010	0.000	0.000	0.000	0.000
277	C	446	LEU	0	-0.095	-0.037	58.474	-0.069	-0.069	0.000	0.000	0.000	0.000
278	C	447	CYS	0	-0.032	0.004	61.759	0.047	0.047	0.000	0.000	0.000	0.000
279	C	448	PRO	0	-0.010	0.007	61.703	-0.098	-0.098	0.000	0.000	0.000	0.000
280	C	449	SER	0	0.050	0.010	64.928	-0.018	-0.018	0.000	0.000	0.000	0.000
281	C	450	ARG	1	0.888	0.962	68.162	-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)