FMO DATABASE

FMODB ID: 94LQ2

Calculation Name: 5SV7-A-Xray372

Preferred Name: Eukaryotic translation initiation factor 2-alpha kinase 3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5SV7

Chain ID: A

ChEMBL ID: CHEMBL6030

UniProt ID: Q9NZJ5

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2261196.554578
FMO2-HF: Nuclear repulsion	2179424.03267
FMO2-HF: Total energy	-81772.521908
FMO2-MP2: Total energy	-82011.10748

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:103:ARG)

Summations of interaction energy for fragment #1(A:103:ARG)

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.
-2.89	1.739	1.29	-2.479	-3.439	-0.004

Interaction energy analysis for fragmet #1(A:103:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.946 / q_NPA : 0.975

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	105	LEU	0	-0.029	-0.022	3.799	-2.931	0.038	-0.037	-1.577	-1.354	0.006
4	A	106	VAL	0	0.052	0.029	6.857	1.082	1.082	0.000	0.000	0.000	0.000
5	A	107	ILE	0	-0.059	-0.025	9.711	-0.337	-0.337	0.000	0.000	0.000	0.000
6	A	108	ILE	0	0.010	0.006	13.058	0.613	0.613	0.000	0.000	0.000	0.000
7	A	109	SER	0	-0.022	0.000	16.586	0.400	0.400	0.000	0.000	0.000	0.000
8	A	110	THR	0	0.042	-0.020	19.620	0.120	0.120	0.000	0.000	0.000	0.000
9	A	111	LEU	0	0.013	-0.016	22.497	0.233	0.233	0.000	0.000	0.000	0.000
10	A	112	ASP	-1	-0.873	-0.889	24.239	-11.910	-11.910	0.000	0.000	0.000	0.000
11	A	113	GLY	0	-0.027	-0.005	24.994	0.080	0.080	0.000	0.000	0.000	0.000
12	A	114	ARG	1	0.847	0.934	21.228	11.937	11.937	0.000	0.000	0.000	0.000
13	A	115	ILE	0	-0.043	-0.017	15.402	-0.359	-0.359	0.000	0.000	0.000	0.000
14	A	116	ALA	0	0.035	0.019	15.458	0.029	0.029	0.000	0.000	0.000	0.000
15	A	117	ALA	0	-0.025	0.002	9.856	-0.511	-0.511	0.000	0.000	0.000	0.000
16	A	118	LEU	0	-0.009	0.006	10.998	0.275	0.275	0.000	0.000	0.000	0.000
17	A	119	ASP	-1	-0.795	-0.926	6.337	-43.470	-43.470	0.000	0.000	0.000	0.000
18	A	120	PRO	0	-0.057	-0.004	5.728	2.914	2.914	0.000	0.000	0.000	0.000
19	A	121	GLU	-1	-0.879	-0.950	3.728	-52.502	-52.180	0.002	-0.083	-0.242	0.000
20	A	122	ASN	0	-0.024	-0.012	6.768	1.059	1.059	0.000	0.000	0.000	0.000
21	A	123	HIS	0	-0.117	-0.056	6.717	4.398	4.398	0.000	0.000	0.000	0.000
22	A	124	GLY	0	0.136	0.079	10.378	1.886	1.886	0.000	0.000	0.000	0.000
23	A	125	LYS	1	0.883	0.918	6.780	34.860	34.860	0.000	0.000	0.000	0.000
24	A	126	LYS	1	0.901	0.952	11.115	15.905	15.905	0.000	0.000	0.000	0.000
25	A	127	GLN	0	-0.088	-0.044	6.753	1.882	1.882	0.000	0.000	0.000	0.000
26	A	128	TRP	0	-0.055	-0.040	9.464	1.489	1.489	0.000	0.000	0.000	0.000
27	A	129	ASP	-1	-0.848	-0.955	13.493	-16.448	-16.448	0.000	0.000	0.000	0.000
28	A	130	LEU	0	-0.047	-0.004	16.702	0.501	0.501	0.000	0.000	0.000	0.000
29	A	131	ASP	-1	-0.807	-0.919	18.679	-11.769	-11.769	0.000	0.000	0.000	0.000
30	A	132	VAL	0	-0.067	-0.027	21.727	0.020	0.020	0.000	0.000	0.000	0.000
31	A	133	GLY	0	0.049	0.022	24.128	0.225	0.225	0.000	0.000	0.000	0.000
32	A	134	SER	0	-0.082	-0.043	26.983	0.257	0.257	0.000	0.000	0.000	0.000
33	A	135	GLY	0	0.072	0.038	27.602	-0.233	-0.233	0.000	0.000	0.000	0.000
34	A	136	SER	0	0.002	-0.007	28.244	-0.343	-0.343	0.000	0.000	0.000	0.000
35	A	137	LEU	0	0.004	0.029	24.808	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	138	VAL	0	0.035	0.011	28.589	0.139	0.139	0.000	0.000	0.000	0.000
37	A	139	SER	0	-0.081	-0.046	31.866	0.093	0.093	0.000	0.000	0.000	0.000
38	A	140	SER	0	0.036	-0.003	35.274	0.076	0.076	0.000	0.000	0.000	0.000
39	A	141	SER	0	-0.008	0.023	38.828	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	142	LEU	0	-0.030	0.006	41.795	0.194	0.194	0.000	0.000	0.000	0.000
41	A	152	MET	0	-0.015	-0.006	42.742	0.009	0.009	0.000	0.000	0.000	0.000
42	A	153	ILE	0	0.023	0.000	41.749	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	154	ILE	0	-0.003	-0.002	37.247	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	155	PRO	0	-0.061	-0.025	35.750	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	156	SER	0	0.011	-0.008	33.017	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	157	LEU	0	0.055	0.000	27.643	0.041	0.041	0.000	0.000	0.000	0.000
47	A	158	ASP	-1	-0.893	-0.918	30.787	-9.555	-9.555	0.000	0.000	0.000	0.000
48	A	159	GLY	0	-0.057	-0.030	31.589	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	160	ALA	0	0.002	-0.015	34.002	0.259	0.259	0.000	0.000	0.000	0.000
50	A	161	LEU	0	0.009	0.005	36.912	-0.103	-0.103	0.000	0.000	0.000	0.000
51	A	162	PHE	0	0.023	0.018	36.716	0.068	0.068	0.000	0.000	0.000	0.000
52	A	163	GLN	0	-0.010	0.004	41.610	0.117	0.117	0.000	0.000	0.000	0.000
53	A	164	TRP	0	0.018	-0.001	43.114	-0.090	-0.090	0.000	0.000	0.000	0.000
54	A	165	ASP	-1	-0.900	-0.961	45.376	-6.157	-6.157	0.000	0.000	0.000	0.000
55	A	166	GLN	0	-0.046	-0.011	48.114	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	167	ASP	-1	-0.893	-0.939	49.192	-5.763	-5.763	0.000	0.000	0.000	0.000
57	A	168	ARG	1	0.843	0.922	49.731	6.114	6.114	0.000	0.000	0.000	0.000
58	A	169	GLU	-1	-0.892	-0.951	46.790	-6.504	-6.504	0.000	0.000	0.000	0.000
59	A	170	SER	0	-0.075	-0.047	45.835	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	171	MET	0	0.015	0.035	39.621	0.028	0.028	0.000	0.000	0.000	0.000
61	A	172	GLU	-1	-0.948	-0.973	43.388	-6.474	-6.474	0.000	0.000	0.000	0.000
62	A	173	THR	0	0.018	-0.003	40.327	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	174	VAL	0	-0.048	-0.021	42.562	0.187	0.187	0.000	0.000	0.000	0.000
64	A	175	PRO	0	-0.013	-0.020	43.472	-0.138	-0.138	0.000	0.000	0.000	0.000
65	A	176	PHE	0	-0.019	-0.008	43.640	0.081	0.081	0.000	0.000	0.000	0.000
66	A	177	THR	0	0.032	0.013	37.983	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	178	VAL	0	0.010	-0.010	36.453	0.104	0.104	0.000	0.000	0.000	0.000
68	A	179	GLU	-1	-0.987	-0.980	35.390	-8.397	-8.397	0.000	0.000	0.000	0.000
69	A	180	SER	0	0.028	0.008	38.209	0.100	0.100	0.000	0.000	0.000	0.000
70	A	181	LEU	0	0.012	0.007	41.478	0.170	0.170	0.000	0.000	0.000	0.000
71	A	182	LEU	0	-0.033	-0.005	38.215	0.105	0.105	0.000	0.000	0.000	0.000
72	A	183	GLU	-1	-1.006	-0.984	42.305	-7.045	-7.045	0.000	0.000	0.000	0.000
73	A	184	SER	0	0.037	-0.012	44.525	0.049	0.049	0.000	0.000	0.000	0.000
74	A	185	SER	0	0.037	0.031	47.292	0.063	0.063	0.000	0.000	0.000	0.000
75	A	186	TYR	0	-0.077	-0.075	50.143	0.035	0.035	0.000	0.000	0.000	0.000
76	A	187	LYS	1	0.836	0.947	45.121	6.723	6.723	0.000	0.000	0.000	0.000
77	A	188	PHE	0	-0.047	-0.011	50.355	0.040	0.040	0.000	0.000	0.000	0.000
78	A	189	GLY	0	0.009	-0.008	50.349	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	190	ASP	-1	-0.865	-0.935	51.797	-5.544	-5.544	0.000	0.000	0.000	0.000
80	A	191	ASP	-1	-0.873	-0.934	54.456	-5.734	-5.734	0.000	0.000	0.000	0.000
81	A	192	VAL	0	-0.075	-0.053	49.745	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	193	VAL	0	0.011	0.036	48.919	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	194	LEU	0	-0.010	-0.004	45.009	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	195	VAL	0	0.017	0.009	41.976	0.008	0.008	0.000	0.000	0.000	0.000
85	A	196	GLY	0	0.054	-0.001	39.585	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	197	GLY	0	-0.001	-0.006	36.817	0.083	0.083	0.000	0.000	0.000	0.000
87	A	198	LYS	1	0.932	0.988	30.782	9.085	9.085	0.000	0.000	0.000	0.000
88	A	199	SER	0	-0.038	-0.004	29.842	0.078	0.078	0.000	0.000	0.000	0.000
89	A	200	LEU	0	0.000	-0.017	26.261	-0.055	-0.055	0.000	0.000	0.000	0.000
90	A	201	THR	0	-0.026	0.004	24.863	0.144	0.144	0.000	0.000	0.000	0.000
91	A	202	THR	0	0.002	0.004	20.559	-0.292	-0.292	0.000	0.000	0.000	0.000
92	A	203	TYR	0	0.065	0.043	18.731	0.318	0.318	0.000	0.000	0.000	0.000
93	A	204	GLY	0	-0.001	0.017	16.745	-0.398	-0.398	0.000	0.000	0.000	0.000
94	A	205	LEU	0	0.045	0.007	13.010	0.111	0.111	0.000	0.000	0.000	0.000
95	A	206	SER	0	-0.068	-0.032	11.069	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	207	ALA	0	0.003	0.009	6.351	-0.434	-0.434	0.000	0.000	0.000	0.000
97	A	208	TYR	0	0.112	0.058	2.463	-3.843	-2.586	1.326	-0.796	-1.787	-0.010
98	A	209	SER	0	-0.052	-0.015	8.228	1.475	1.475	0.000	0.000	0.000	0.000
99	A	210	GLY	0	0.028	0.008	11.263	1.334	1.334	0.000	0.000	0.000	0.000
100	A	211	LYS	1	0.931	0.962	13.087	19.562	19.562	0.000	0.000	0.000	0.000
101	A	212	VAL	0	0.015	-0.005	15.603	-0.394	-0.394	0.000	0.000	0.000	0.000
102	A	213	ARG	1	0.921	0.962	11.550	19.380	19.380	0.000	0.000	0.000	0.000
103	A	214	TYR	0	0.020	0.014	18.022	0.466	0.466	0.000	0.000	0.000	0.000
104	A	215	ILE	0	0.033	0.007	20.281	-0.480	-0.480	0.000	0.000	0.000	0.000
105	A	216	CYS	0	-0.056	-0.023	23.101	0.324	0.324	0.000	0.000	0.000	0.000
106	A	217	SER	0	-0.005	-0.007	25.532	-0.070	-0.070	0.000	0.000	0.000	0.000
107	A	218	ALA	0	0.086	0.045	28.054	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	219	LEU	0	-0.009	-0.004	31.189	0.176	0.176	0.000	0.000	0.000	0.000
109	A	220	GLY	0	0.020	0.005	30.799	0.135	0.135	0.000	0.000	0.000	0.000
110	A	221	CYS	0	-0.041	-0.033	26.854	-0.344	-0.344	0.000	0.000	0.000	0.000
111	A	222	ARG	1	0.944	0.996	25.508	10.391	10.391	0.000	0.000	0.000	0.000
112	A	223	GLN	0	0.058	0.025	21.617	-0.418	-0.418	0.000	0.000	0.000	0.000
113	A	235	ILE	0	-0.046	-0.036	7.896	0.571	0.571	0.000	0.000	0.000	0.000
114	A	236	LEU	0	-0.028	-0.014	9.918	-1.567	-1.567	0.000	0.000	0.000	0.000
115	A	237	LEU	0	-0.077	-0.033	11.955	0.517	0.517	0.000	0.000	0.000	0.000
116	A	238	LEU	0	0.036	0.017	13.949	0.161	0.161	0.000	0.000	0.000	0.000
117	A	239	GLN	0	0.031	0.002	17.507	0.869	0.869	0.000	0.000	0.000	0.000
118	A	240	ARG	1	0.865	0.961	21.092	11.268	11.268	0.000	0.000	0.000	0.000
119	A	241	THR	0	-0.013	-0.018	23.860	0.436	0.436	0.000	0.000	0.000	0.000
120	A	242	GLN	0	0.014	-0.002	27.062	-0.477	-0.477	0.000	0.000	0.000	0.000
121	A	243	LYS	1	0.933	0.966	30.034	9.559	9.559	0.000	0.000	0.000	0.000
122	A	244	THR	0	-0.023	-0.009	33.520	0.035	0.035	0.000	0.000	0.000	0.000
123	A	245	VAL	0	0.086	0.035	36.554	0.049	0.049	0.000	0.000	0.000	0.000
124	A	246	ARG	1	0.821	0.905	38.116	7.601	7.601	0.000	0.000	0.000	0.000
125	A	247	ALA	0	0.106	0.056	43.186	0.065	0.065	0.000	0.000	0.000	0.000
126	A	248	VAL	0	-0.014	0.018	46.914	0.024	0.024	0.000	0.000	0.000	0.000
127	A	249	GLY	0	-0.034	-0.022	49.358	0.093	0.093	0.000	0.000	0.000	0.000
128	A	250	PRO	0	0.003	0.029	53.000	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	251	ARG	1	0.960	0.971	54.424	5.161	5.161	0.000	0.000	0.000	0.000
130	A	252	SER	0	-0.087	-0.035	54.113	0.008	0.008	0.000	0.000	0.000	0.000
131	A	253	GLY	0	0.059	0.040	51.267	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	254	ASN	0	0.017	-0.002	49.205	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	255	GLU	-1	-0.759	-0.903	43.533	-7.092	-7.092	0.000	0.000	0.000	0.000
134	A	256	LYS	1	0.892	0.940	47.818	5.875	5.875	0.000	0.000	0.000	0.000
135	A	257	TRP	0	0.048	0.029	43.278	-0.055	-0.055	0.000	0.000	0.000	0.000
136	A	258	ASN	0	-0.111	-0.062	40.687	-0.120	-0.120	0.000	0.000	0.000	0.000
137	A	259	PHE	0	0.069	0.027	38.006	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	260	SER	0	-0.036	-0.018	33.365	0.035	0.035	0.000	0.000	0.000	0.000
139	A	261	VAL	0	0.024	0.023	31.268	-0.088	-0.088	0.000	0.000	0.000	0.000
140	A	262	GLY	0	-0.004	-0.007	28.620	0.106	0.106	0.000	0.000	0.000	0.000
141	A	263	HIS	0	0.015	0.009	24.887	0.055	0.055	0.000	0.000	0.000	0.000
142	A	264	PHE	0	0.012	-0.009	19.846	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	265	GLU	-1	-0.865	-0.927	19.385	-14.068	-14.068	0.000	0.000	0.000	0.000
144	A	266	LEU	0	-0.030	-0.007	13.663	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	267	ARG	1	0.930	0.980	14.368	15.952	15.952	0.000	0.000	0.000	0.000
146	A	268	TYR	0	0.077	0.029	10.089	-0.868	-0.868	0.000	0.000	0.000	0.000
147	A	309	VAL	0	0.009	-0.009	13.889	-0.317	-0.317	0.000	0.000	0.000	0.000
148	A	310	ILE	0	-0.002	-0.015	10.590	-0.388	-0.388	0.000	0.000	0.000	0.000
149	A	311	LYS	1	0.967	0.982	14.507	15.780	15.780	0.000	0.000	0.000	0.000
150	A	312	VAL	0	0.041	0.035	18.333	-0.450	-0.450	0.000	0.000	0.000	0.000
151	A	313	SER	0	-0.020	-0.001	20.051	0.562	0.562	0.000	0.000	0.000	0.000
152	A	314	VAL	0	0.039	0.011	23.634	-0.250	-0.250	0.000	0.000	0.000	0.000
153	A	315	ALA	0	0.012	-0.003	25.646	0.143	0.143	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.897	-0.938	26.023	-10.705	-10.705	0.000	0.000	0.000	0.000
155	A	317	TRP	0	-0.031	-0.046	24.101	-0.582	-0.582	0.000	0.000	0.000	0.000
156	A	318	LYS	1	0.919	1.006	21.133	12.357	12.357	0.000	0.000	0.000	0.000
157	A	319	VAL	0	-0.043	-0.011	14.760	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	320	MET	0	-0.001	-0.006	15.663	-0.263	-0.263	0.000	0.000	0.000	0.000
159	A	330	GLU	-1	-0.998	-1.010	15.832	-15.346	-15.346	0.000	0.000	0.000	0.000
160	A	331	TRP	0	-0.004	0.021	10.703	0.467	0.467	0.000	0.000	0.000	0.000
161	A	332	GLU	-1	-0.881	-0.964	16.106	-13.656	-13.656	0.000	0.000	0.000	0.000
162	A	333	TYR	0	-0.053	-0.028	15.350	-0.348	-0.348	0.000	0.000	0.000	0.000
163	A	334	GLN	0	-0.036	-0.032	18.475	0.169	0.169	0.000	0.000	0.000	0.000
164	A	335	PHE	0	0.012	0.003	16.651	-0.245	-0.245	0.000	0.000	0.000	0.000
165	A	336	CYS	0	0.015	0.034	22.297	0.648	0.648	0.000	0.000	0.000	0.000
166	A	337	THR	0	-0.043	-0.021	24.953	-0.276	-0.276	0.000	0.000	0.000	0.000
167	A	338	PRO	0	0.039	0.017	24.512	-0.450	-0.450	0.000	0.000	0.000	0.000
168	A	339	ILE	0	-0.003	-0.001	20.009	-0.219	-0.219	0.000	0.000	0.000	0.000
169	A	340	ALA	0	-0.040	-0.024	22.103	0.414	0.414	0.000	0.000	0.000	0.000
170	A	341	SER	0	-0.012	-0.009	19.516	0.401	0.401	0.000	0.000	0.000	0.000
171	A	342	ALA	0	0.037	0.013	16.555	-0.355	-0.355	0.000	0.000	0.000	0.000
172	A	343	TRP	0	-0.027	-0.019	13.499	-0.136	-0.136	0.000	0.000	0.000	0.000
173	A	344	LEU	0	0.037	0.045	9.265	-1.311	-1.311	0.000	0.000	0.000	0.000
174	A	345	LEU	0	-0.065	-0.036	5.935	1.686	1.686	0.000	0.000	0.000	0.000
175	A	346	LYS	1	1.028	0.988	4.568	33.157	33.238	-0.001	-0.023	-0.056	0.000
176	A	347	ASP	-1	-0.887	-0.921	4.809	-33.627	-33.627	0.000	0.000	0.000	0.000
177	A	348	GLY	0	-0.002	-0.004	6.202	0.943	0.943	0.000	0.000	0.000	0.000
178	A	349	LYS	1	0.778	0.901	7.350	28.623	28.623	0.000	0.000	0.000	0.000
179	A	350	VAL	0	-0.004	-0.021	9.442	1.196	1.196	0.000	0.000	0.000	0.000
180	A	351	ILE	0	0.060	0.043	12.659	1.033	1.033	0.000	0.000	0.000	0.000
181	A	352	PRO	0	-0.005	-0.009	14.488	-1.052	-1.052	0.000	0.000	0.000	0.000
182	A	353	ILE	0	-0.040	-0.006	15.669	-0.112	-0.112	0.000	0.000	0.000	0.000
183	A	354	SER	0	0.049	0.027	18.595	0.598	0.598	0.000	0.000	0.000	0.000
184	A	375	VAL	0	0.014	-0.017	40.297	0.049	0.049	0.000	0.000	0.000	0.000
185	A	376	GLU	-1	-0.889	-0.953	38.767	-7.671	-7.671	0.000	0.000	0.000	0.000
186	A	377	ALA	0	0.040	0.038	34.591	-0.083	-0.083	0.000	0.000	0.000	0.000
187	A	378	ALA	0	-0.022	-0.013	35.092	-0.210	-0.210	0.000	0.000	0.000	0.000
188	A	379	ARG	1	0.935	0.949	36.460	6.968	6.968	0.000	0.000	0.000	0.000
189	A	380	GLY	0	0.038	0.039	36.107	0.009	0.009	0.000	0.000	0.000	0.000
190	A	381	ALA	0	-0.055	-0.027	31.681	-0.193	-0.193	0.000	0.000	0.000	0.000
191	A	382	THR	0	-0.019	-0.004	32.206	-0.175	-0.175	0.000	0.000	0.000	0.000
192	A	383	GLU	-1	-0.851	-0.887	33.777	-8.534	-8.534	0.000	0.000	0.000	0.000
193	A	384	ASN	0	-0.027	-0.013	27.540	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	385	SER	0	-0.138	-0.109	29.421	-0.269	-0.269	0.000	0.000	0.000	0.000
195	A	386	VAL	0	0.004	0.009	30.104	-0.149	-0.149	0.000	0.000	0.000	0.000
196	A	387	TYR	0	0.032	0.013	29.385	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	388	LEU	0	0.005	-0.007	31.888	0.045	0.045	0.000	0.000	0.000	0.000
198	A	389	GLY	0	0.019	0.012	31.501	-0.143	-0.143	0.000	0.000	0.000	0.000
199	A	390	MET	0	-0.044	-0.029	32.331	0.332	0.332	0.000	0.000	0.000	0.000
200	A	391	TYR	0	-0.018	0.015	30.094	-0.248	-0.248	0.000	0.000	0.000	0.000
201	A	392	ARG	1	0.925	0.984	33.050	8.335	8.335	0.000	0.000	0.000	0.000
202	A	393	GLY	0	-0.002	-0.042	34.511	-0.112	-0.112	0.000	0.000	0.000	0.000
203	A	394	GLN	0	-0.004	-0.002	34.735	0.444	0.444	0.000	0.000	0.000	0.000
204	A	395	LEU	0	0.091	0.028	35.692	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	396	TYR	0	-0.026	-0.001	28.763	0.039	0.039	0.000	0.000	0.000	0.000
206	A	397	LEU	0	0.056	0.021	33.378	0.024	0.024	0.000	0.000	0.000	0.000
207	A	398	GLN	0	-0.050	-0.044	25.572	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	399	SER	0	0.010	0.029	28.573	0.180	0.180	0.000	0.000	0.000	0.000
209	A	400	SER	0	0.003	0.003	27.801	-0.353	-0.353	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:ARG)