FMO DATABASE

FMODB ID: JL4K9

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	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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2217693.659969
FMO2-HF: Nuclear repulsion	2137253.822027
FMO2-HF: Total energy	-80439.837942
FMO2-MP2: Total energy	-80674.665063

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.
-29.509	-23.169	15.049	-9.829	-11.557	0.026

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 : 0.005 / q_NPA : -0.019

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	0.065	0.039	3.782	0.336	2.194	-0.035	-0.883	-0.940	0.004
4	C	107	ILE	0	-0.041	-0.020	6.697	-0.029	-0.029	0.000	0.000	0.000	0.000
5	C	108	ILE	0	0.033	0.018	10.000	0.142	0.142	0.000	0.000	0.000	0.000
6	C	109	SER	0	-0.006	0.009	13.539	-0.024	-0.024	0.000	0.000	0.000	0.000
7	C	110	THR	0	0.018	0.011	16.593	0.032	0.032	0.000	0.000	0.000	0.000
8	C	111	LEU	0	0.037	0.002	19.651	0.013	0.013	0.000	0.000	0.000	0.000
9	C	112	ASP	-1	-0.872	-0.971	21.587	-0.114	-0.114	0.000	0.000	0.000	0.000
10	C	113	GLY	0	-0.018	0.002	22.412	-0.005	-0.005	0.000	0.000	0.000	0.000
11	C	114	ARG	1	0.831	0.920	19.760	0.183	0.183	0.000	0.000	0.000	0.000
12	C	115	ILE	0	-0.028	0.001	13.119	0.020	0.020	0.000	0.000	0.000	0.000
13	C	116	ALA	0	-0.002	-0.017	13.755	-0.038	-0.038	0.000	0.000	0.000	0.000
14	C	117	ALA	0	0.024	0.017	8.408	0.061	0.061	0.000	0.000	0.000	0.000
15	C	118	LEU	0	-0.024	-0.021	8.647	0.019	0.019	0.000	0.000	0.000	0.000
16	C	119	ASP	-1	-0.847	-0.941	3.991	-4.885	-4.777	-0.001	-0.067	-0.040	0.000
17	C	120	PRO	0	-0.083	-0.018	4.258	-2.534	-2.592	-0.001	-0.037	0.096	0.000
18	C	121	GLU	-1	-0.981	-0.978	2.278	-1.962	-0.709	1.096	-0.806	-1.543	-0.004
19	C	122	ASN	0	0.018	0.006	3.775	1.201	1.430	0.005	-0.074	-0.160	0.000
20	C	123	HIS	0	-0.094	-0.048	7.575	0.053	0.053	0.000	0.000	0.000	0.000
21	C	124	GLY	0	0.176	0.084	8.141	0.253	0.253	0.000	0.000	0.000	0.000
22	C	125	LYS	1	0.890	0.936	9.444	1.346	1.346	0.000	0.000	0.000	0.000
23	C	126	LYS	1	0.900	0.942	10.218	0.207	0.207	0.000	0.000	0.000	0.000
24	C	127	GLN	0	-0.031	-0.020	6.295	0.533	0.533	0.000	0.000	0.000	0.000
25	C	128	TRP	0	-0.001	-0.009	8.765	0.153	0.153	0.000	0.000	0.000	0.000
26	C	129	ASP	-1	-0.864	-0.941	13.116	-0.358	-0.358	0.000	0.000	0.000	0.000
27	C	130	LEU	0	-0.014	0.033	15.528	0.023	0.023	0.000	0.000	0.000	0.000
28	C	131	ASP	-1	-0.890	-0.966	17.946	-0.096	-0.096	0.000	0.000	0.000	0.000
29	C	132	VAL	0	-0.021	-0.002	20.608	0.010	0.010	0.000	0.000	0.000	0.000
30	C	133	GLY	0	-0.011	0.008	23.279	0.004	0.004	0.000	0.000	0.000	0.000
31	C	134	SER	0	-0.052	-0.055	26.404	0.007	0.007	0.000	0.000	0.000	0.000
32	C	135	GLY	0	0.039	0.012	26.971	0.004	0.004	0.000	0.000	0.000	0.000
33	C	136	SER	0	-0.008	0.012	25.610	-0.002	-0.002	0.000	0.000	0.000	0.000
34	C	137	LEU	0	0.012	0.013	21.029	0.007	0.007	0.000	0.000	0.000	0.000
35	C	138	VAL	0	0.006	0.000	25.520	0.013	0.013	0.000	0.000	0.000	0.000
36	C	139	SER	0	-0.081	-0.023	28.855	-0.011	-0.011	0.000	0.000	0.000	0.000
37	C	140	SER	0	0.039	-0.008	32.527	0.007	0.007	0.000	0.000	0.000	0.000
38	C	141	SER	0	-0.053	-0.014	35.705	-0.005	-0.005	0.000	0.000	0.000	0.000
39	C	142	LEU	0	0.028	0.037	38.439	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	151	LYS	1	0.990	0.981	44.977	-0.020	-0.020	0.000	0.000	0.000	0.000
41	C	152	MET	0	-0.069	-0.023	39.652	0.000	0.000	0.000	0.000	0.000	0.000
42	C	153	ILE	0	-0.005	-0.016	39.282	0.003	0.003	0.000	0.000	0.000	0.000
43	C	154	ILE	0	-0.023	-0.018	34.348	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	155	PRO	0	-0.012	-0.007	31.861	0.005	0.005	0.000	0.000	0.000	0.000
45	C	156	SER	0	-0.019	0.005	28.950	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	157	LEU	0	-0.007	-0.014	22.769	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	158	ASP	-1	-0.852	-0.910	26.328	0.125	0.125	0.000	0.000	0.000	0.000
48	C	159	GLY	0	-0.056	-0.038	28.250	0.003	0.003	0.000	0.000	0.000	0.000
49	C	160	ALA	0	0.062	0.008	30.982	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	161	LEU	0	0.006	0.007	33.468	-0.004	-0.004	0.000	0.000	0.000	0.000
51	C	162	PHE	0	0.030	0.023	32.672	0.003	0.003	0.000	0.000	0.000	0.000
52	C	163	GLN	0	-0.015	-0.011	37.589	-0.007	-0.007	0.000	0.000	0.000	0.000
53	C	164	TRP	0	0.010	0.007	39.392	0.003	0.003	0.000	0.000	0.000	0.000
54	C	165	ASP	-1	-0.872	-0.961	41.295	0.019	0.019	0.000	0.000	0.000	0.000
55	C	166	GLN	0	0.003	0.010	42.083	0.004	0.004	0.000	0.000	0.000	0.000
56	C	167	ASP	-1	-0.921	-0.941	44.733	0.018	0.018	0.000	0.000	0.000	0.000
57	C	168	ARG	1	0.811	0.906	45.358	-0.029	-0.029	0.000	0.000	0.000	0.000
58	C	169	GLU	-1	-0.887	-0.938	43.107	0.033	0.033	0.000	0.000	0.000	0.000
59	C	170	SER	0	-0.121	-0.062	41.507	0.002	0.002	0.000	0.000	0.000	0.000
60	C	171	MET	0	0.001	0.002	36.093	-0.004	-0.004	0.000	0.000	0.000	0.000
61	C	172	GLU	-1	-0.833	-0.893	39.411	0.055	0.055	0.000	0.000	0.000	0.000
62	C	173	THR	0	-0.048	-0.022	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	174	VAL	0	-0.032	-0.022	38.985	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	175	PRO	0	-0.009	-0.018	39.695	0.003	0.003	0.000	0.000	0.000	0.000
65	C	176	PHE	0	-0.012	-0.004	39.890	0.000	0.000	0.000	0.000	0.000	0.000
66	C	177	THR	0	0.042	0.012	34.392	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	178	VAL	0	-0.045	-0.030	33.242	-0.003	-0.003	0.000	0.000	0.000	0.000
68	C	179	GLU	-1	-0.857	-0.923	31.283	0.084	0.084	0.000	0.000	0.000	0.000
69	C	180	SER	0	0.079	0.039	36.005	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	181	LEU	0	-0.015	-0.004	38.275	-0.003	-0.003	0.000	0.000	0.000	0.000
71	C	182	LEU	0	-0.100	-0.041	35.260	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	183	GLU	-1	-0.957	-0.957	39.850	0.056	0.056	0.000	0.000	0.000	0.000
73	C	184	SER	0	-0.042	-0.018	42.428	0.000	0.000	0.000	0.000	0.000	0.000
74	C	192	VAL	0	-0.044	-0.033	46.285	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	193	VAL	0	0.002	0.016	46.721	0.002	0.002	0.000	0.000	0.000	0.000
76	C	194	LEU	0	0.025	0.017	42.298	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	195	VAL	0	0.005	0.013	40.494	0.001	0.001	0.000	0.000	0.000	0.000
78	C	196	GLY	0	0.023	-0.010	37.574	0.000	0.000	0.000	0.000	0.000	0.000
79	C	197	GLY	0	0.013	0.011	35.224	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	198	LYS	1	0.938	0.987	27.992	-0.109	-0.109	0.000	0.000	0.000	0.000
81	C	199	SER	0	-0.050	-0.020	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	200	LEU	0	0.052	-0.014	24.901	0.007	0.007	0.000	0.000	0.000	0.000
83	C	201	THR	0	-0.047	0.005	23.620	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	202	THR	0	-0.022	-0.005	19.260	0.021	0.021	0.000	0.000	0.000	0.000
85	C	203	TYR	0	0.018	-0.003	18.241	-0.023	-0.023	0.000	0.000	0.000	0.000
86	C	204	GLY	0	0.013	0.018	16.427	0.041	0.041	0.000	0.000	0.000	0.000
87	C	205	LEU	0	0.032	0.031	12.002	-0.068	-0.068	0.000	0.000	0.000	0.000
88	C	206	SER	0	-0.026	0.003	11.491	0.096	0.096	0.000	0.000	0.000	0.000
89	C	207	ALA	0	0.022	-0.006	6.515	-0.172	-0.172	0.000	0.000	0.000	0.000
90	C	208	TYR	0	0.027	0.023	3.099	-1.300	-0.140	0.243	-0.564	-0.838	0.006
91	C	209	SER	0	-0.073	-0.022	7.730	0.076	0.076	0.000	0.000	0.000	0.000
92	C	210	GLY	0	0.055	0.029	10.579	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	211	LYS	1	0.959	0.961	12.394	0.284	0.284	0.000	0.000	0.000	0.000
94	C	212	VAL	0	0.001	-0.008	15.670	0.039	0.039	0.000	0.000	0.000	0.000
95	C	213	ARG	1	0.954	0.966	15.902	-0.017	-0.017	0.000	0.000	0.000	0.000
96	C	214	TYR	0	-0.005	-0.007	18.603	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	215	ILE	0	0.008	-0.001	20.511	0.002	0.002	0.000	0.000	0.000	0.000
98	C	216	CYS	0	-0.043	-0.001	23.071	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	217	SER	0	0.067	0.031	25.200	0.011	0.011	0.000	0.000	0.000	0.000
100	C	218	ALA	0	0.050	0.023	27.473	0.002	0.002	0.000	0.000	0.000	0.000
101	C	219	LEU	0	-0.046	-0.021	30.773	-0.003	-0.003	0.000	0.000	0.000	0.000
102	C	220	GLY	0	0.008	0.008	30.692	-0.005	-0.005	0.000	0.000	0.000	0.000
103	C	222	ARG	1	0.931	0.961	25.492	-0.023	-0.023	0.000	0.000	0.000	0.000
104	C	223	GLN	0	0.000	-0.021	23.195	0.009	0.009	0.000	0.000	0.000	0.000
105	C	224	TRP	0	0.027	0.035	20.304	-0.004	-0.004	0.000	0.000	0.000	0.000
106	C	236	LEU	0	-0.002	-0.004	8.485	0.071	0.071	0.000	0.000	0.000	0.000
107	C	237	LEU	0	-0.097	-0.044	11.703	-0.119	-0.119	0.000	0.000	0.000	0.000
108	C	238	LEU	0	0.048	0.003	12.690	0.044	0.044	0.000	0.000	0.000	0.000
109	C	239	GLN	0	-0.075	-0.037	16.149	-0.071	-0.071	0.000	0.000	0.000	0.000
110	C	240	ARG	1	0.916	0.968	19.238	-0.021	-0.021	0.000	0.000	0.000	0.000
111	C	241	THR	0	-0.016	0.003	21.597	-0.014	-0.014	0.000	0.000	0.000	0.000
112	C	242	GLN	0	0.038	0.006	24.667	-0.008	-0.008	0.000	0.000	0.000	0.000
113	C	243	LYS	1	0.822	0.908	27.532	-0.091	-0.091	0.000	0.000	0.000	0.000
114	C	244	THR	0	0.023	-0.006	30.990	-0.007	-0.007	0.000	0.000	0.000	0.000
115	C	245	VAL	0	0.007	0.010	33.794	0.002	0.002	0.000	0.000	0.000	0.000
116	C	246	ARG	1	0.884	0.929	36.155	-0.012	-0.012	0.000	0.000	0.000	0.000
117	C	247	ALA	0	0.061	0.039	40.335	0.003	0.003	0.000	0.000	0.000	0.000
118	C	248	VAL	0	0.029	0.002	43.828	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	249	GLY	0	-0.051	-0.043	46.608	0.002	0.002	0.000	0.000	0.000	0.000
120	C	250	PRO	0	-0.007	-0.009	50.304	0.000	0.000	0.000	0.000	0.000	0.000
121	C	251	ARG	1	0.972	0.979	52.113	-0.007	-0.007	0.000	0.000	0.000	0.000
122	C	252	SER	0	-0.022	-0.032	51.913	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	253	GLY	0	0.034	0.050	49.300	0.001	0.001	0.000	0.000	0.000	0.000
124	C	254	ASN	0	0.009	0.008	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
125	C	255	GLU	-1	-0.905	-0.944	43.580	0.003	0.003	0.000	0.000	0.000	0.000
126	C	256	LYS	1	0.866	0.946	45.581	-0.012	-0.012	0.000	0.000	0.000	0.000
127	C	257	TRP	0	0.072	0.033	39.949	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	258	ASN	0	-0.037	-0.029	37.221	0.001	0.001	0.000	0.000	0.000	0.000
129	C	259	PHE	0	0.046	0.018	34.790	0.000	0.000	0.000	0.000	0.000	0.000
130	C	260	SER	0	-0.005	0.004	30.992	0.005	0.005	0.000	0.000	0.000	0.000
131	C	261	VAL	0	0.016	0.017	28.667	-0.006	-0.006	0.000	0.000	0.000	0.000
132	C	262	GLY	0	0.022	0.004	25.726	0.003	0.003	0.000	0.000	0.000	0.000
133	C	263	HIS	0	0.021	0.017	21.268	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	264	PHE	0	0.037	0.005	16.828	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	265	GLU	-1	-0.898	-0.941	16.320	0.270	0.270	0.000	0.000	0.000	0.000
136	C	266	LEU	0	0.022	0.006	10.030	-0.020	-0.020	0.000	0.000	0.000	0.000
137	C	267	ARG	1	0.887	0.948	11.977	-0.397	-0.397	0.000	0.000	0.000	0.000
138	C	268	TYR	0	0.029	-0.001	5.702	-0.210	-0.210	0.000	0.000	0.000	0.000
139	C	269	ILE	0	0.023	0.038	9.982	-0.010	-0.010	0.000	0.000	0.000	0.000
140	C	309	VAL	0	0.006	-0.004	8.664	0.119	0.119	0.000	0.000	0.000	0.000
141	C	310	ILE	0	0.003	0.006	6.794	-0.200	-0.200	0.000	0.000	0.000	0.000
142	C	311	LYS	1	0.964	0.968	9.585	-0.320	-0.320	0.000	0.000	0.000	0.000
143	C	312	VAL	0	0.014	0.030	13.045	-0.096	-0.096	0.000	0.000	0.000	0.000
144	C	313	SER	0	0.007	0.008	15.431	0.041	0.041	0.000	0.000	0.000	0.000
145	C	314	VAL	0	0.045	0.021	19.126	-0.021	-0.021	0.000	0.000	0.000	0.000
146	C	315	ALA	0	0.013	0.017	20.300	-0.017	-0.017	0.000	0.000	0.000	0.000
147	C	316	ASP	-1	-0.864	-0.926	20.966	-0.068	-0.068	0.000	0.000	0.000	0.000
148	C	317	TRP	0	-0.062	-0.027	19.747	-0.012	-0.012	0.000	0.000	0.000	0.000
149	C	318	LYS	1	0.891	0.930	16.438	0.069	0.069	0.000	0.000	0.000	0.000
150	C	319	VAL	0	-0.058	-0.012	10.325	0.059	0.059	0.000	0.000	0.000	0.000
151	C	320	MET	0	0.010	-0.018	13.006	-0.045	-0.045	0.000	0.000	0.000	0.000
152	C	321	ALA	0	0.026	0.019	9.768	0.007	0.007	0.000	0.000	0.000	0.000
153	C	330	GLU	-1	-0.963	-0.978	11.722	-0.257	-0.257	0.000	0.000	0.000	0.000
154	C	331	TRP	0	-0.004	0.001	7.606	-0.014	-0.014	0.000	0.000	0.000	0.000
155	C	332	GLU	-1	-0.874	-0.956	13.469	-0.106	-0.106	0.000	0.000	0.000	0.000
156	C	333	TYR	0	-0.019	-0.011	12.757	-0.057	-0.057	0.000	0.000	0.000	0.000
157	C	334	GLN	0	-0.009	-0.001	15.091	0.024	0.024	0.000	0.000	0.000	0.000
158	C	335	PHE	0	-0.044	-0.037	13.185	-0.022	-0.022	0.000	0.000	0.000	0.000
159	C	336	CYS	0	-0.033	-0.018	19.005	0.026	0.026	0.000	0.000	0.000	0.000
160	C	337	THR	0	-0.037	-0.003	22.466	-0.012	-0.012	0.000	0.000	0.000	0.000
161	C	338	PRO	0	0.028	0.024	21.390	-0.013	-0.013	0.000	0.000	0.000	0.000
162	C	339	ILE	0	-0.009	-0.020	15.523	0.004	0.004	0.000	0.000	0.000	0.000
163	C	340	ALA	0	0.000	0.005	18.585	0.019	0.019	0.000	0.000	0.000	0.000
164	C	341	SER	0	-0.034	-0.016	15.594	0.028	0.028	0.000	0.000	0.000	0.000
165	C	342	ALA	0	0.039	0.004	12.033	-0.068	-0.068	0.000	0.000	0.000	0.000
166	C	343	TRP	0	-0.002	-0.007	9.729	0.152	0.152	0.000	0.000	0.000	0.000
167	C	344	LEU	0	0.027	0.024	5.054	-0.311	-0.311	0.000	0.000	0.000	0.000
168	C	345	LEU	0	-0.063	-0.041	3.019	-1.428	0.058	0.163	-0.714	-0.934	0.003
169	C	346	LYS	1	0.997	0.969	2.034	-20.395	-19.860	13.534	-7.196	-6.873	0.018
170	C	347	ASP	-1	-0.895	-0.913	3.112	0.874	0.541	0.046	0.515	-0.228	-0.001
171	C	348	GLY	0	-0.018	-0.017	4.798	0.480	0.582	-0.001	-0.003	-0.097	0.000
172	C	349	LYS	1	0.914	0.959	6.544	-1.548	-1.548	0.000	0.000	0.000	0.000
173	C	350	VAL	0	0.021	0.006	6.265	0.502	0.502	0.000	0.000	0.000	0.000
174	C	351	ILE	0	-0.032	-0.013	7.358	-0.244	-0.244	0.000	0.000	0.000	0.000
175	C	352	PRO	0	0.009	0.011	9.536	0.029	0.029	0.000	0.000	0.000	0.000
176	C	353	ILE	0	-0.043	-0.019	11.586	0.047	0.047	0.000	0.000	0.000	0.000
177	C	354	SER	0	0.040	0.026	14.110	-0.060	-0.060	0.000	0.000	0.000	0.000
178	C	374	ILE	0	0.064	0.038	34.549	0.000	0.000	0.000	0.000	0.000	0.000
179	C	375	VAL	0	0.036	-0.021	35.071	0.005	0.005	0.000	0.000	0.000	0.000
180	C	376	GLU	-1	-0.846	-0.926	36.009	0.080	0.080	0.000	0.000	0.000	0.000
181	C	377	ALA	0	0.006	0.003	31.476	0.000	0.000	0.000	0.000	0.000	0.000
182	C	378	ALA	0	-0.056	-0.025	31.334	0.007	0.007	0.000	0.000	0.000	0.000
183	C	379	ARG	1	0.886	0.942	32.373	-0.073	-0.073	0.000	0.000	0.000	0.000
184	C	380	GLY	0	0.065	0.045	31.322	-0.002	-0.002	0.000	0.000	0.000	0.000
185	C	381	ALA	0	-0.056	-0.028	27.880	0.003	0.003	0.000	0.000	0.000	0.000
186	C	382	THR	0	-0.046	-0.015	28.411	0.005	0.005	0.000	0.000	0.000	0.000
187	C	383	GLU	-1	-0.850	-0.935	30.525	0.089	0.089	0.000	0.000	0.000	0.000
188	C	384	ASN	0	-0.035	-0.013	25.248	-0.005	-0.005	0.000	0.000	0.000	0.000
189	C	385	SER	0	-0.016	-0.011	25.487	0.016	0.016	0.000	0.000	0.000	0.000
190	C	386	VAL	0	-0.031	-0.012	26.035	0.005	0.005	0.000	0.000	0.000	0.000
191	C	387	TYR	0	0.000	0.004	25.376	-0.005	-0.005	0.000	0.000	0.000	0.000
192	C	388	LEU	0	-0.003	-0.003	27.387	0.001	0.001	0.000	0.000	0.000	0.000
193	C	389	GLY	0	0.022	0.018	27.665	-0.005	-0.005	0.000	0.000	0.000	0.000
194	C	390	MET	0	-0.019	-0.028	28.190	0.002	0.002	0.000	0.000	0.000	0.000
195	C	391	TYR	0	0.024	0.052	27.227	-0.014	-0.014	0.000	0.000	0.000	0.000
196	C	392	ARG	1	0.870	0.932	28.341	0.067	0.067	0.000	0.000	0.000	0.000
197	C	393	GLY	0	0.029	-0.009	31.009	-0.005	-0.005	0.000	0.000	0.000	0.000
198	C	394	GLN	0	-0.005	-0.013	32.177	0.003	0.003	0.000	0.000	0.000	0.000
199	C	395	LEU	0	0.096	0.047	31.907	-0.003	-0.003	0.000	0.000	0.000	0.000
200	C	396	TYR	0	-0.061	-0.030	25.198	0.002	0.002	0.000	0.000	0.000	0.000
201	C	397	LEU	0	0.047	0.023	29.577	0.000	0.000	0.000	0.000	0.000	0.000
202	C	398	GLN	0	0.000	-0.009	22.334	-0.005	-0.005	0.000	0.000	0.000	0.000
203	C	399	SER	0	0.034	0.012	24.923	0.000	0.000	0.000	0.000	0.000	0.000
204	C	400	SER	0	-0.011	-0.015	22.829	0.009	0.009	0.000	0.000	0.000	0.000
205	C	401	VAL	0	-0.075	-0.006	20.517	0.031	0.031	0.000	0.000	0.000	0.000

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