FMO DATABASE

FMODB ID: LZQR9

Calculation Name: 5SV7-C-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: C

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:

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2216472.749404
FMO2-HF: Nuclear repulsion	2136029.150454
FMO2-HF: Total energy	-80443.598949
FMO2-MP2: Total energy	-80678.044989

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:104:SER)

Summations of interaction energy for fragment #1(C:104: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.
-28.675	-30.917	32.223	-15.51	-14.469	0.008

Interaction energy analysis for fragmet #1(C:104:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.018

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	106	VAL	0	0.035	0.020	3.841	1.250	3.280	-0.024	-1.074	-0.932	0.003
4	C	107	ILE	0	-0.016	-0.006	6.434	-0.196	-0.196	0.000	0.000	0.000	0.000
5	C	108	ILE	0	0.015	0.020	10.017	0.276	0.276	0.000	0.000	0.000	0.000
6	C	109	SER	0	-0.004	0.002	13.629	-0.005	-0.005	0.000	0.000	0.000	0.000
7	C	110	THR	0	0.064	0.012	16.767	0.045	0.045	0.000	0.000	0.000	0.000
8	C	111	LEU	0	0.065	0.025	20.221	0.020	0.020	0.000	0.000	0.000	0.000
9	C	112	ASP	-1	-0.878	-0.941	21.994	-0.363	-0.363	0.000	0.000	0.000	0.000
10	C	113	GLY	0	-0.003	0.000	22.369	0.017	0.017	0.000	0.000	0.000	0.000
11	C	114	ARG	1	0.737	0.867	18.699	0.497	0.497	0.000	0.000	0.000	0.000
12	C	115	ILE	0	-0.029	-0.012	12.731	0.017	0.017	0.000	0.000	0.000	0.000
13	C	116	ALA	0	-0.013	-0.023	13.533	-0.021	-0.021	0.000	0.000	0.000	0.000
14	C	117	ALA	0	0.004	0.015	8.075	0.002	0.002	0.000	0.000	0.000	0.000
15	C	118	LEU	0	-0.034	-0.037	9.031	0.056	0.056	0.000	0.000	0.000	0.000
16	C	119	ASP	-1	-0.747	-0.862	6.267	-4.482	-4.482	0.000	0.000	0.000	0.000
17	C	120	PRO	0	-0.045	-0.002	4.424	-2.124	-2.145	-0.001	-0.034	0.057	0.000
18	C	121	GLU	-1	-0.930	-0.970	1.606	0.001	-0.034	6.121	-2.924	-3.161	-0.011
19	C	122	ASN	0	-0.012	0.005	3.593	2.536	2.935	0.004	-0.139	-0.265	-0.001
20	C	123	HIS	0	0.024	0.015	7.364	0.429	0.429	0.000	0.000	0.000	0.000
21	C	124	GLY	0	0.059	0.041	8.499	0.422	0.422	0.000	0.000	0.000	0.000
22	C	125	LYS	1	0.843	0.893	10.194	1.862	1.862	0.000	0.000	0.000	0.000
23	C	126	LYS	1	0.899	0.928	10.481	0.529	0.529	0.000	0.000	0.000	0.000
24	C	127	GLN	0	0.014	0.009	5.795	0.509	0.509	0.000	0.000	0.000	0.000
25	C	128	TRP	0	-0.013	-0.016	7.877	0.421	0.421	0.000	0.000	0.000	0.000
26	C	129	ASP	-1	-0.831	-0.894	12.462	-0.861	-0.861	0.000	0.000	0.000	0.000
27	C	130	LEU	0	-0.039	-0.003	14.847	0.062	0.062	0.000	0.000	0.000	0.000
28	C	131	ASP	-1	-0.823	-0.900	17.367	-0.383	-0.383	0.000	0.000	0.000	0.000
29	C	132	VAL	0	0.016	0.007	19.972	0.019	0.019	0.000	0.000	0.000	0.000
30	C	133	GLY	0	-0.011	0.014	22.501	0.007	0.007	0.000	0.000	0.000	0.000
31	C	134	SER	0	-0.022	-0.021	25.328	0.009	0.009	0.000	0.000	0.000	0.000
32	C	135	GLY	0	0.040	-0.008	26.287	0.002	0.002	0.000	0.000	0.000	0.000
33	C	136	SER	0	0.003	0.001	25.127	-0.012	-0.012	0.000	0.000	0.000	0.000
34	C	137	LEU	0	-0.037	0.002	20.820	0.017	0.017	0.000	0.000	0.000	0.000
35	C	138	VAL	0	0.015	0.008	25.317	0.023	0.023	0.000	0.000	0.000	0.000
36	C	139	SER	0	-0.034	-0.001	28.782	-0.013	-0.013	0.000	0.000	0.000	0.000
37	C	140	SER	0	0.010	0.001	32.330	0.012	0.012	0.000	0.000	0.000	0.000
38	C	141	SER	0	-0.048	-0.011	35.822	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	142	LEU	0	0.053	0.031	38.535	0.003	0.003	0.000	0.000	0.000	0.000
40	C	151	LYS	1	0.985	0.989	45.223	0.036	0.036	0.000	0.000	0.000	0.000
41	C	152	MET	0	-0.047	-0.026	40.023	0.000	0.000	0.000	0.000	0.000	0.000
42	C	153	ILE	0	-0.011	0.001	39.104	0.002	0.002	0.000	0.000	0.000	0.000
43	C	154	ILE	0	-0.016	-0.022	34.647	-0.008	-0.008	0.000	0.000	0.000	0.000
44	C	155	PRO	0	-0.031	-0.009	32.120	0.009	0.009	0.000	0.000	0.000	0.000
45	C	156	SER	0	0.012	-0.014	28.820	-0.013	-0.013	0.000	0.000	0.000	0.000
46	C	157	LEU	0	-0.008	-0.024	23.660	-0.004	-0.004	0.000	0.000	0.000	0.000
47	C	158	ASP	-1	-0.887	-0.888	27.199	-0.010	-0.010	0.000	0.000	0.000	0.000
48	C	159	GLY	0	0.010	0.001	28.305	0.003	0.003	0.000	0.000	0.000	0.000
49	C	160	ALA	0	0.037	0.006	31.104	0.003	0.003	0.000	0.000	0.000	0.000
50	C	161	LEU	0	-0.038	-0.007	33.648	-0.010	-0.010	0.000	0.000	0.000	0.000
51	C	162	PHE	0	0.035	0.012	32.940	0.008	0.008	0.000	0.000	0.000	0.000
52	C	163	GLN	0	-0.016	-0.011	37.812	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	164	TRP	0	0.029	0.024	38.600	0.003	0.003	0.000	0.000	0.000	0.000
54	C	165	ASP	-1	-0.810	-0.897	42.192	-0.037	-0.037	0.000	0.000	0.000	0.000
55	C	166	GLN	0	0.025	0.003	43.751	0.002	0.002	0.000	0.000	0.000	0.000
56	C	167	ASP	-1	-0.938	-0.964	45.762	-0.036	-0.036	0.000	0.000	0.000	0.000
57	C	168	ARG	1	0.693	0.831	45.373	0.028	0.028	0.000	0.000	0.000	0.000
58	C	169	GLU	-1	-0.899	-0.944	44.057	-0.025	-0.025	0.000	0.000	0.000	0.000
59	C	170	SER	0	-0.088	-0.066	42.050	0.000	0.000	0.000	0.000	0.000	0.000
60	C	171	MET	0	-0.028	-0.018	36.461	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	172	GLU	-1	-0.778	-0.848	39.202	-0.008	-0.008	0.000	0.000	0.000	0.000
62	C	173	THR	0	-0.048	-0.023	37.216	-0.004	-0.004	0.000	0.000	0.000	0.000
63	C	174	VAL	0	-0.018	-0.013	39.158	0.001	0.001	0.000	0.000	0.000	0.000
64	C	175	PRO	0	0.000	-0.009	40.162	0.002	0.002	0.000	0.000	0.000	0.000
65	C	176	PHE	0	-0.036	-0.014	40.129	0.002	0.002	0.000	0.000	0.000	0.000
66	C	177	THR	0	0.041	0.015	34.666	-0.002	-0.002	0.000	0.000	0.000	0.000
67	C	178	VAL	0	-0.025	-0.027	33.244	-0.001	-0.001	0.000	0.000	0.000	0.000
68	C	179	GLU	-1	-0.759	-0.856	31.024	0.000	0.000	0.000	0.000	0.000	0.000
69	C	180	SER	0	0.036	0.019	35.725	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	181	LEU	0	0.007	0.004	38.906	0.000	0.000	0.000	0.000	0.000	0.000
71	C	182	LEU	0	-0.092	-0.039	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	183	GLU	-1	-0.943	-0.963	39.802	0.010	0.010	0.000	0.000	0.000	0.000
73	C	184	SER	0	-0.049	-0.020	42.366	0.001	0.001	0.000	0.000	0.000	0.000
74	C	192	VAL	0	-0.030	-0.013	46.733	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	193	VAL	0	-0.029	-0.015	46.755	0.004	0.004	0.000	0.000	0.000	0.000
76	C	194	LEU	0	0.013	0.014	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
77	C	195	VAL	0	0.020	0.008	40.395	0.003	0.003	0.000	0.000	0.000	0.000
78	C	196	GLY	0	0.012	-0.011	37.380	-0.005	-0.005	0.000	0.000	0.000	0.000
79	C	197	GLY	0	-0.005	0.009	34.930	0.004	0.004	0.000	0.000	0.000	0.000
80	C	198	LYS	1	0.860	0.911	29.521	-0.020	-0.020	0.000	0.000	0.000	0.000
81	C	199	SER	0	-0.037	-0.021	28.206	0.004	0.004	0.000	0.000	0.000	0.000
82	C	200	LEU	0	0.038	0.011	23.221	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	201	THR	0	-0.027	-0.016	22.270	0.013	0.013	0.000	0.000	0.000	0.000
84	C	202	THR	0	-0.010	0.016	18.064	-0.006	-0.006	0.000	0.000	0.000	0.000
85	C	203	TYR	0	0.015	-0.008	17.276	0.003	0.003	0.000	0.000	0.000	0.000
86	C	204	GLY	0	0.032	0.017	15.187	-0.011	-0.011	0.000	0.000	0.000	0.000
87	C	205	LEU	0	-0.047	-0.018	10.797	-0.034	-0.034	0.000	0.000	0.000	0.000
88	C	206	SER	0	0.014	0.013	10.829	0.179	0.179	0.000	0.000	0.000	0.000
89	C	207	ALA	0	0.008	-0.001	5.628	-0.156	-0.156	0.000	0.000	0.000	0.000
90	C	208	TYR	0	0.033	0.008	1.768	-6.412	-11.317	13.690	-5.456	-3.330	0.009
91	C	209	SER	0	-0.084	-0.049	7.260	0.484	0.484	0.000	0.000	0.000	0.000
92	C	210	GLY	0	0.073	0.047	9.860	0.124	0.124	0.000	0.000	0.000	0.000
93	C	211	LYS	1	0.920	0.939	11.677	0.781	0.781	0.000	0.000	0.000	0.000
94	C	212	VAL	0	0.009	-0.003	15.051	0.038	0.038	0.000	0.000	0.000	0.000
95	C	213	ARG	1	0.931	0.963	13.577	0.086	0.086	0.000	0.000	0.000	0.000
96	C	214	TYR	0	-0.009	-0.018	16.901	0.018	0.018	0.000	0.000	0.000	0.000
97	C	215	ILE	0	-0.001	0.006	19.141	-0.028	-0.028	0.000	0.000	0.000	0.000
98	C	216	CYS	0	-0.084	-0.033	21.727	0.013	0.013	0.000	0.000	0.000	0.000
99	C	217	SER	0	0.081	0.036	23.756	0.002	0.002	0.000	0.000	0.000	0.000
100	C	218	ALA	0	0.040	0.017	26.469	0.010	0.010	0.000	0.000	0.000	0.000
101	C	219	LEU	0	-0.027	-0.002	29.496	0.004	0.004	0.000	0.000	0.000	0.000
102	C	220	GLY	0	0.051	0.038	29.439	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	222	ARG	1	0.890	0.942	24.369	0.065	0.065	0.000	0.000	0.000	0.000
104	C	223	GLN	0	0.058	0.016	22.529	0.000	0.000	0.000	0.000	0.000	0.000
105	C	224	TRP	0	-0.002	0.017	20.056	-0.012	-0.012	0.000	0.000	0.000	0.000
106	C	236	LEU	0	0.002	0.016	7.217	0.104	0.104	0.000	0.000	0.000	0.000
107	C	237	LEU	0	-0.063	-0.023	10.676	-0.116	-0.116	0.000	0.000	0.000	0.000
108	C	238	LEU	0	0.037	0.001	11.592	0.016	0.016	0.000	0.000	0.000	0.000
109	C	239	GLN	0	-0.033	-0.011	15.304	0.005	0.005	0.000	0.000	0.000	0.000
110	C	240	ARG	1	0.822	0.918	18.674	0.183	0.183	0.000	0.000	0.000	0.000
111	C	241	THR	0	-0.050	-0.024	20.873	0.026	0.026	0.000	0.000	0.000	0.000
112	C	242	GLN	0	0.011	0.011	24.212	-0.029	-0.029	0.000	0.000	0.000	0.000
113	C	243	LYS	1	0.808	0.897	27.167	0.038	0.038	0.000	0.000	0.000	0.000
114	C	244	THR	0	-0.056	-0.037	30.879	-0.012	-0.012	0.000	0.000	0.000	0.000
115	C	245	VAL	0	0.051	0.030	33.770	0.006	0.006	0.000	0.000	0.000	0.000
116	C	246	ARG	1	0.898	0.940	34.978	0.074	0.074	0.000	0.000	0.000	0.000
117	C	247	ALA	0	0.050	0.039	40.344	0.006	0.006	0.000	0.000	0.000	0.000
118	C	248	VAL	0	0.021	0.010	43.983	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	249	GLY	0	-0.031	-0.024	46.692	0.004	0.004	0.000	0.000	0.000	0.000
120	C	250	PRO	0	0.008	0.004	50.523	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	251	ARG	1	0.954	0.974	51.977	0.027	0.027	0.000	0.000	0.000	0.000
122	C	252	SER	0	-0.019	-0.017	52.299	0.000	0.000	0.000	0.000	0.000	0.000
123	C	253	GLY	0	0.025	0.026	48.446	0.000	0.000	0.000	0.000	0.000	0.000
124	C	254	ASN	0	-0.030	-0.016	46.760	0.000	0.000	0.000	0.000	0.000	0.000
125	C	255	GLU	-1	-0.885	-0.930	43.096	-0.062	-0.062	0.000	0.000	0.000	0.000
126	C	256	LYS	1	0.896	0.938	45.519	0.041	0.041	0.000	0.000	0.000	0.000
127	C	257	TRP	0	0.071	0.034	40.440	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	258	ASN	0	-0.042	-0.035	36.958	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	259	PHE	0	0.075	0.033	34.500	-0.002	-0.002	0.000	0.000	0.000	0.000
130	C	260	SER	0	-0.012	0.004	30.408	0.008	0.008	0.000	0.000	0.000	0.000
131	C	261	VAL	0	0.011	0.015	28.713	-0.009	-0.009	0.000	0.000	0.000	0.000
132	C	262	GLY	0	0.063	0.020	25.625	0.013	0.013	0.000	0.000	0.000	0.000
133	C	263	HIS	0	-0.010	0.007	21.050	-0.031	-0.031	0.000	0.000	0.000	0.000
134	C	264	PHE	0	0.050	0.005	16.552	-0.007	-0.007	0.000	0.000	0.000	0.000
135	C	265	GLU	-1	-0.804	-0.875	16.531	0.103	0.103	0.000	0.000	0.000	0.000
136	C	266	LEU	0	-0.016	-0.013	9.902	-0.042	-0.042	0.000	0.000	0.000	0.000
137	C	267	ARG	1	0.832	0.904	11.943	-0.116	-0.116	0.000	0.000	0.000	0.000
138	C	268	TYR	0	-0.015	-0.039	5.740	-0.498	-0.498	0.000	0.000	0.000	0.000
139	C	269	ILE	0	0.015	0.024	9.299	0.009	0.009	0.000	0.000	0.000	0.000
140	C	309	VAL	0	-0.004	-0.018	9.122	0.072	0.072	0.000	0.000	0.000	0.000
141	C	310	ILE	0	0.004	0.019	7.680	-0.159	-0.159	0.000	0.000	0.000	0.000
142	C	311	LYS	1	0.917	0.952	10.391	0.126	0.126	0.000	0.000	0.000	0.000
143	C	312	VAL	0	0.024	0.015	13.876	-0.143	-0.143	0.000	0.000	0.000	0.000
144	C	313	SER	0	0.002	-0.002	16.389	0.053	0.053	0.000	0.000	0.000	0.000
145	C	314	VAL	0	0.002	-0.001	19.739	0.023	0.023	0.000	0.000	0.000	0.000
146	C	315	ALA	0	0.011	0.017	21.534	-0.013	-0.013	0.000	0.000	0.000	0.000
147	C	316	ASP	-1	-0.836	-0.915	22.530	-0.318	-0.318	0.000	0.000	0.000	0.000
148	C	317	TRP	0	-0.038	0.003	21.037	-0.024	-0.024	0.000	0.000	0.000	0.000
149	C	318	LYS	1	0.827	0.901	17.095	0.334	0.334	0.000	0.000	0.000	0.000
150	C	319	VAL	0	-0.038	-0.015	11.364	0.056	0.056	0.000	0.000	0.000	0.000
151	C	320	MET	0	0.006	-0.011	13.433	-0.041	-0.041	0.000	0.000	0.000	0.000
152	C	321	ALA	0	0.049	0.027	9.515	0.065	0.065	0.000	0.000	0.000	0.000
153	C	330	GLU	-1	-1.001	-0.998	11.454	-0.658	-0.658	0.000	0.000	0.000	0.000
154	C	331	TRP	0	-0.002	-0.003	8.210	0.032	0.032	0.000	0.000	0.000	0.000
155	C	332	GLU	-1	-0.810	-0.910	13.607	-0.433	-0.433	0.000	0.000	0.000	0.000
156	C	333	TYR	0	-0.042	-0.029	13.985	-0.087	-0.087	0.000	0.000	0.000	0.000
157	C	334	GLN	0	-0.001	-0.006	15.798	0.003	0.003	0.000	0.000	0.000	0.000
158	C	335	PHE	0	-0.032	-0.026	13.846	-0.049	-0.049	0.000	0.000	0.000	0.000
159	C	336	CYS	0	-0.022	-0.020	19.798	0.056	0.056	0.000	0.000	0.000	0.000
160	C	337	THR	0	-0.018	-0.012	22.892	-0.018	-0.018	0.000	0.000	0.000	0.000
161	C	338	PRO	0	0.015	0.014	22.229	-0.042	-0.042	0.000	0.000	0.000	0.000
162	C	339	ILE	0	0.015	0.004	16.791	0.001	0.001	0.000	0.000	0.000	0.000
163	C	340	ALA	0	0.012	0.001	19.350	0.040	0.040	0.000	0.000	0.000	0.000
164	C	341	SER	0	-0.056	-0.036	15.992	0.073	0.073	0.000	0.000	0.000	0.000
165	C	342	ALA	0	0.026	0.019	12.641	-0.112	-0.112	0.000	0.000	0.000	0.000
166	C	343	TRP	0	0.042	0.013	10.363	0.229	0.229	0.000	0.000	0.000	0.000
167	C	344	LEU	0	0.011	0.016	6.258	-0.418	-0.418	0.000	0.000	0.000	0.000
168	C	345	LEU	0	-0.013	-0.009	2.669	-0.489	0.293	0.135	-0.269	-0.647	-0.002
169	C	346	LYS	1	0.924	0.923	1.901	-22.068	-22.683	12.292	-5.638	-6.038	0.010
170	C	347	ASP	-1	-0.806	-0.877	3.551	2.730	2.853	0.006	0.024	-0.153	0.000
171	C	348	GLY	0	0.000	0.014	5.772	0.151	0.151	0.000	0.000	0.000	0.000
172	C	349	LYS	1	0.841	0.905	6.880	-3.393	-3.393	0.000	0.000	0.000	0.000
173	C	350	VAL	0	0.005	0.001	6.489	0.321	0.321	0.000	0.000	0.000	0.000
174	C	351	ILE	0	-0.022	-0.013	7.822	0.020	0.020	0.000	0.000	0.000	0.000
175	C	352	PRO	0	-0.004	0.012	10.248	-0.129	-0.129	0.000	0.000	0.000	0.000
176	C	353	ILE	0	-0.031	-0.022	11.853	0.093	0.093	0.000	0.000	0.000	0.000
177	C	354	SER	0	0.018	0.017	14.450	-0.139	-0.139	0.000	0.000	0.000	0.000
178	C	374	ILE	0	0.061	0.030	35.223	0.001	0.001	0.000	0.000	0.000	0.000
179	C	375	VAL	0	-0.001	-0.031	35.768	0.001	0.001	0.000	0.000	0.000	0.000
180	C	376	GLU	-1	-0.804	-0.878	36.714	0.023	0.023	0.000	0.000	0.000	0.000
181	C	377	ALA	0	-0.008	0.000	32.042	-0.005	-0.005	0.000	0.000	0.000	0.000
182	C	378	ALA	0	-0.024	-0.009	31.993	0.001	0.001	0.000	0.000	0.000	0.000
183	C	379	ARG	1	0.815	0.867	32.792	-0.018	-0.018	0.000	0.000	0.000	0.000
184	C	380	GLY	0	0.077	0.052	32.496	-0.005	-0.005	0.000	0.000	0.000	0.000
185	C	381	ALA	0	-0.032	-0.021	28.588	-0.006	-0.006	0.000	0.000	0.000	0.000
186	C	382	THR	0	-0.078	-0.036	28.986	-0.004	-0.004	0.000	0.000	0.000	0.000
187	C	383	GLU	-1	-0.827	-0.894	30.946	0.001	0.001	0.000	0.000	0.000	0.000
188	C	384	ASN	0	-0.028	0.001	24.820	-0.026	-0.026	0.000	0.000	0.000	0.000
189	C	385	SER	0	-0.023	-0.028	26.166	0.010	0.010	0.000	0.000	0.000	0.000
190	C	386	VAL	0	-0.016	-0.008	26.926	0.001	0.001	0.000	0.000	0.000	0.000
191	C	387	TYR	0	-0.008	0.002	26.133	-0.013	-0.013	0.000	0.000	0.000	0.000
192	C	388	LEU	0	0.014	0.009	28.209	0.004	0.004	0.000	0.000	0.000	0.000
193	C	389	GLY	0	0.024	0.019	28.555	-0.008	-0.008	0.000	0.000	0.000	0.000
194	C	390	MET	0	-0.029	-0.011	29.404	0.014	0.014	0.000	0.000	0.000	0.000
195	C	391	TYR	0	0.028	0.033	27.471	-0.027	-0.027	0.000	0.000	0.000	0.000
196	C	392	ARG	1	0.898	0.953	28.841	0.234	0.234	0.000	0.000	0.000	0.000
197	C	393	GLY	0	0.007	-0.007	31.987	-0.010	-0.010	0.000	0.000	0.000	0.000
198	C	394	GLN	0	-0.002	-0.014	33.204	0.004	0.004	0.000	0.000	0.000	0.000
199	C	395	LEU	0	0.081	0.028	32.717	-0.010	-0.010	0.000	0.000	0.000	0.000
200	C	396	TYR	0	-0.050	-0.020	26.133	0.001	0.001	0.000	0.000	0.000	0.000
201	C	397	LEU	0	0.037	0.017	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	398	GLN	0	0.014	-0.004	22.000	0.006	0.006	0.000	0.000	0.000	0.000
203	C	399	SER	0	0.023	0.007	25.090	0.010	0.010	0.000	0.000	0.000	0.000
204	C	400	SER	0	-0.007	-0.006	22.725	0.003	0.003	0.000	0.000	0.000	0.000
205	C	401	VAL	0	-0.062	-0.017	21.004	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:104:SER)