FMO DATABASE

FMODB ID: 4925N

Calculation Name: 5E0N-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E0N

Chain ID: X

ChEMBL ID:

UniProt ID: A0QX16

Base Structure: X-ray

Registration Date: 2023-09-20

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	212
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2364323.864442
FMO2-HF: Nuclear repulsion	2282851.089395
FMO2-HF: Total energy	-81472.775046
FMO2-MP2: Total energy	-81706.093841

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(X:5:THR)

Summations of interaction energy for fragment #1(X:5:THR)

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.
-2.989	-0.631	0.652	-1.283	-1.727	-0.002

Interaction energy analysis for fragmet #1(X:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.015

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	X	7	PHE	0	0.081	0.043	3.397	-3.262	-1.607	0.011	-0.814	-0.852	0.000
4	X	8	VAL	0	-0.001	0.010	5.884	-0.114	-0.114	0.000	0.000	0.000	0.000
5	X	9	LEU	0	-0.065	-0.021	4.225	0.714	0.851	0.000	-0.038	-0.098	0.000
6	X	10	LEU	0	0.023	0.006	7.888	-0.561	-0.561	0.000	0.000	0.000	0.000
7	X	11	ASP	-1	-0.854	-0.906	11.323	1.362	1.362	0.000	0.000	0.000	0.000
8	X	12	ARG	1	0.866	0.908	13.289	-0.850	-0.850	0.000	0.000	0.000	0.000
9	X	13	SER	0	-0.011	-0.005	15.638	-0.105	-0.105	0.000	0.000	0.000	0.000
10	X	14	ARG	1	0.784	0.876	18.041	-0.554	-0.554	0.000	0.000	0.000	0.000
11	X	15	PRO	0	0.035	0.010	20.935	0.016	0.016	0.000	0.000	0.000	0.000
12	X	16	GLY	0	-0.010	-0.013	23.620	-0.025	-0.025	0.000	0.000	0.000	0.000
13	X	17	VAL	0	0.005	0.012	19.035	-0.030	-0.030	0.000	0.000	0.000	0.000
14	X	18	ALA	0	0.020	0.015	16.780	0.066	0.066	0.000	0.000	0.000	0.000
15	X	19	LEU	0	-0.003	0.011	13.362	-0.083	-0.083	0.000	0.000	0.000	0.000
16	X	20	VAL	0	0.007	-0.009	12.155	0.200	0.200	0.000	0.000	0.000	0.000
17	X	21	THR	0	0.005	-0.001	8.550	-0.169	-0.169	0.000	0.000	0.000	0.000
18	X	22	LEU	0	-0.011	-0.010	8.634	0.221	0.221	0.000	0.000	0.000	0.000
19	X	23	ASN	0	-0.045	-0.055	2.250	-0.197	0.374	0.642	-0.427	-0.787	-0.002
20	X	24	ARG	1	0.809	0.892	4.936	0.274	0.269	-0.001	-0.004	0.010	0.000
21	X	25	PRO	0	0.041	0.034	5.865	0.241	0.241	0.000	0.000	0.000	0.000
22	X	26	GLU	-1	-0.875	-0.936	5.977	-2.162	-2.162	0.000	0.000	0.000	0.000
23	X	27	ARG	1	0.896	0.935	9.993	0.926	0.926	0.000	0.000	0.000	0.000
24	X	28	MET	0	-0.004	-0.004	12.147	0.099	0.099	0.000	0.000	0.000	0.000
25	X	29	ASN	0	-0.008	-0.002	9.451	-0.023	-0.023	0.000	0.000	0.000	0.000
26	X	30	SER	0	-0.007	0.023	11.451	0.077	0.077	0.000	0.000	0.000	0.000
27	X	31	MET	0	-0.027	-0.002	13.087	-0.042	-0.042	0.000	0.000	0.000	0.000
28	X	32	ALA	0	-0.015	-0.007	12.943	0.022	0.022	0.000	0.000	0.000	0.000
29	X	33	PHE	0	0.078	0.014	14.261	0.042	0.042	0.000	0.000	0.000	0.000
30	X	34	ASP	-1	-0.794	-0.887	9.663	-0.738	-0.738	0.000	0.000	0.000	0.000
31	X	35	VAL	0	-0.020	-0.010	9.257	-0.005	-0.005	0.000	0.000	0.000	0.000
32	X	36	MET	0	-0.004	-0.005	11.297	0.172	0.172	0.000	0.000	0.000	0.000
33	X	37	VAL	0	0.048	0.034	14.606	0.064	0.064	0.000	0.000	0.000	0.000
34	X	38	PRO	0	0.020	0.012	10.228	0.069	0.069	0.000	0.000	0.000	0.000
35	X	39	LEU	0	-0.026	0.001	12.848	0.116	0.116	0.000	0.000	0.000	0.000
36	X	40	LEU	0	-0.001	-0.005	13.866	0.030	0.030	0.000	0.000	0.000	0.000
37	X	41	GLU	-1	-0.934	-0.970	14.913	0.339	0.339	0.000	0.000	0.000	0.000
38	X	42	LEU	0	0.017	0.021	12.150	0.029	0.029	0.000	0.000	0.000	0.000
39	X	43	LEU	0	-0.041	-0.033	15.680	-0.017	-0.017	0.000	0.000	0.000	0.000
40	X	44	GLY	0	-0.021	-0.014	18.492	-0.033	-0.033	0.000	0.000	0.000	0.000
41	X	45	ASP	-1	-0.877	-0.941	16.919	0.539	0.539	0.000	0.000	0.000	0.000
42	X	46	LEU	0	-0.030	-0.028	16.411	-0.021	-0.021	0.000	0.000	0.000	0.000
43	X	47	ARG	1	0.923	0.976	20.226	-0.271	-0.271	0.000	0.000	0.000	0.000
44	X	48	HIS	0	-0.075	-0.045	23.114	-0.061	-0.061	0.000	0.000	0.000	0.000
45	X	49	ASP	-1	-0.790	-0.840	20.643	0.536	0.536	0.000	0.000	0.000	0.000
46	X	50	ASN	0	-0.002	-0.023	23.513	-0.008	-0.008	0.000	0.000	0.000	0.000
47	X	51	SER	0	-0.115	-0.073	22.842	-0.003	-0.003	0.000	0.000	0.000	0.000
48	X	52	VAL	0	-0.035	-0.010	19.849	0.007	0.007	0.000	0.000	0.000	0.000
49	X	53	ARG	1	0.816	0.889	23.007	-0.299	-0.299	0.000	0.000	0.000	0.000
50	X	54	VAL	0	-0.013	-0.006	22.551	-0.033	-0.033	0.000	0.000	0.000	0.000
51	X	55	VAL	0	0.028	0.019	17.683	0.052	0.052	0.000	0.000	0.000	0.000
52	X	56	ILE	0	-0.002	0.013	17.345	-0.054	-0.054	0.000	0.000	0.000	0.000
53	X	57	LEU	0	0.007	0.004	14.123	0.090	0.090	0.000	0.000	0.000	0.000
54	X	58	THR	0	-0.008	-0.022	12.703	-0.078	-0.078	0.000	0.000	0.000	0.000
55	X	59	GLY	0	0.010	0.021	11.516	0.055	0.055	0.000	0.000	0.000	0.000
56	X	60	ALA	0	0.016	0.009	7.774	0.042	0.042	0.000	0.000	0.000	0.000
57	X	61	GLY	0	-0.031	-0.020	9.657	-0.172	-0.172	0.000	0.000	0.000	0.000
58	X	62	ARG	1	1.003	0.980	11.543	0.380	0.380	0.000	0.000	0.000	0.000
59	X	63	GLY	0	0.015	0.015	13.726	0.023	0.023	0.000	0.000	0.000	0.000
60	X	64	PHE	0	-0.032	0.017	13.678	0.014	0.014	0.000	0.000	0.000	0.000
61	X	65	SER	0	-0.003	-0.039	13.933	0.006	0.006	0.000	0.000	0.000	0.000
62	X	66	SER	0	0.000	0.004	15.540	0.025	0.025	0.000	0.000	0.000	0.000
63	X	67	GLY	0	-0.010	0.006	16.976	-0.017	-0.017	0.000	0.000	0.000	0.000
64	X	92	MET	0	-0.031	-0.040	23.235	0.000	0.000	0.000	0.000	0.000	0.000
65	X	93	GLU	-1	-0.862	-0.934	22.631	-0.069	-0.069	0.000	0.000	0.000	0.000
66	X	94	VAL	0	0.059	0.041	18.266	0.013	0.013	0.000	0.000	0.000	0.000
67	X	95	LEU	0	-0.013	-0.007	19.764	0.032	0.032	0.000	0.000	0.000	0.000
68	X	96	ASP	-1	-0.814	-0.920	21.246	0.046	0.046	0.000	0.000	0.000	0.000
69	X	97	ASN	0	-0.022	-0.017	21.951	0.007	0.007	0.000	0.000	0.000	0.000
70	X	98	VAL	0	0.009	0.004	17.686	0.031	0.031	0.000	0.000	0.000	0.000
71	X	99	ILE	0	0.000	0.001	20.655	0.028	0.028	0.000	0.000	0.000	0.000
72	X	100	LEU	0	-0.014	-0.016	23.397	0.017	0.017	0.000	0.000	0.000	0.000
73	X	101	ALA	0	-0.050	-0.026	21.187	0.009	0.009	0.000	0.000	0.000	0.000
74	X	102	LEU	0	0.016	0.003	19.039	0.025	0.025	0.000	0.000	0.000	0.000
75	X	103	ARG	1	0.900	0.957	22.671	-0.093	-0.093	0.000	0.000	0.000	0.000
76	X	104	ARG	1	0.914	0.950	24.575	-0.172	-0.172	0.000	0.000	0.000	0.000
77	X	105	LEU	0	-0.075	-0.007	20.684	0.002	0.002	0.000	0.000	0.000	0.000
78	X	106	HIS	0	0.002	0.005	25.352	-0.030	-0.030	0.000	0.000	0.000	0.000
79	X	107	GLN	0	-0.044	-0.029	23.507	-0.032	-0.032	0.000	0.000	0.000	0.000
80	X	108	PRO	0	-0.003	-0.003	25.146	-0.006	-0.006	0.000	0.000	0.000	0.000
81	X	109	VAL	0	0.007	-0.007	19.990	0.037	0.037	0.000	0.000	0.000	0.000
82	X	110	ILE	0	-0.006	-0.015	21.537	-0.033	-0.033	0.000	0.000	0.000	0.000
83	X	111	ALA	0	0.004	-0.008	19.396	0.041	0.041	0.000	0.000	0.000	0.000
84	X	112	ALA	0	0.027	0.000	17.452	-0.025	-0.025	0.000	0.000	0.000	0.000
85	X	113	VAL	0	-0.009	-0.003	17.548	0.009	0.009	0.000	0.000	0.000	0.000
86	X	114	ASN	0	0.090	0.022	13.922	0.011	0.011	0.000	0.000	0.000	0.000
87	X	115	GLY	0	0.052	0.013	17.763	-0.019	-0.019	0.000	0.000	0.000	0.000
88	X	116	ALA	0	-0.024	-0.003	18.266	0.011	0.011	0.000	0.000	0.000	0.000
89	X	117	ALA	0	0.027	0.021	18.085	-0.002	-0.002	0.000	0.000	0.000	0.000
90	X	118	ILE	0	-0.008	-0.006	19.845	0.002	0.002	0.000	0.000	0.000	0.000
91	X	119	GLY	0	0.015	0.013	20.758	-0.012	-0.012	0.000	0.000	0.000	0.000
92	X	120	GLY	0	0.055	0.007	20.629	0.020	0.020	0.000	0.000	0.000	0.000
93	X	121	GLY	0	0.022	0.004	18.584	0.026	0.026	0.000	0.000	0.000	0.000
94	X	122	LEU	0	-0.002	0.003	19.386	0.034	0.034	0.000	0.000	0.000	0.000
95	X	123	CYS	0	-0.005	-0.009	22.800	0.019	0.019	0.000	0.000	0.000	0.000
96	X	124	LEU	0	-0.009	0.004	16.133	0.020	0.020	0.000	0.000	0.000	0.000
97	X	125	ALA	0	0.010	0.001	20.769	0.030	0.030	0.000	0.000	0.000	0.000
98	X	126	LEU	0	-0.043	-0.023	21.813	0.015	0.015	0.000	0.000	0.000	0.000
99	X	127	ALA	0	0.004	0.015	22.667	0.001	0.001	0.000	0.000	0.000	0.000
100	X	128	CYS	0	-0.097	-0.024	20.838	0.030	0.030	0.000	0.000	0.000	0.000
101	X	129	ASP	-1	-0.721	-0.844	23.552	0.184	0.184	0.000	0.000	0.000	0.000
102	X	130	VAL	0	-0.021	-0.010	25.060	-0.015	-0.015	0.000	0.000	0.000	0.000
103	X	131	ARG	1	0.875	0.944	23.325	-0.094	-0.094	0.000	0.000	0.000	0.000
104	X	132	ILE	0	-0.007	-0.007	23.068	-0.011	-0.011	0.000	0.000	0.000	0.000
105	X	133	ALA	0	-0.011	0.003	22.365	0.010	0.010	0.000	0.000	0.000	0.000
106	X	134	ALA	0	0.023	0.020	20.715	0.007	0.007	0.000	0.000	0.000	0.000
107	X	135	HIS	0	-0.017	-0.009	22.651	-0.009	-0.009	0.000	0.000	0.000	0.000
108	X	136	ASN	0	-0.062	-0.034	18.881	-0.027	-0.027	0.000	0.000	0.000	0.000
109	X	137	ALA	0	-0.107	-0.032	21.371	-0.021	-0.021	0.000	0.000	0.000	0.000
110	X	138	TYR	0	-0.011	-0.013	21.398	-0.013	-0.013	0.000	0.000	0.000	0.000
111	X	139	PHE	0	-0.026	-0.018	22.845	0.000	0.000	0.000	0.000	0.000	0.000
112	X	140	ARG	1	0.894	0.939	24.129	0.094	0.094	0.000	0.000	0.000	0.000
113	X	141	ALA	0	0.033	0.030	24.948	-0.002	-0.002	0.000	0.000	0.000	0.000
114	X	142	ALA	0	0.002	-0.021	24.568	-0.008	-0.008	0.000	0.000	0.000	0.000
115	X	143	GLY	0	0.065	0.028	25.350	0.007	0.007	0.000	0.000	0.000	0.000
116	X	144	ILE	0	-0.061	-0.034	25.309	-0.008	-0.008	0.000	0.000	0.000	0.000
117	X	145	ASN	0	0.018	0.014	27.749	0.014	0.014	0.000	0.000	0.000	0.000
118	X	146	ASN	0	-0.038	-0.020	29.764	-0.008	-0.008	0.000	0.000	0.000	0.000
119	X	147	GLY	0	0.039	0.026	30.284	0.004	0.004	0.000	0.000	0.000	0.000
120	X	148	LEU	0	-0.005	0.003	30.317	0.000	0.000	0.000	0.000	0.000	0.000
121	X	149	THR	0	0.040	0.018	26.029	0.002	0.002	0.000	0.000	0.000	0.000
122	X	150	ALA	0	0.031	0.012	24.919	0.009	0.009	0.000	0.000	0.000	0.000
123	X	151	SER	0	0.016	0.002	23.588	0.012	0.012	0.000	0.000	0.000	0.000
124	X	152	GLU	-1	-0.943	-0.964	25.452	-0.033	-0.033	0.000	0.000	0.000	0.000
125	X	153	LEU	0	0.031	0.016	28.862	0.008	0.008	0.000	0.000	0.000	0.000
126	X	154	GLY	0	0.019	0.008	27.562	0.008	0.008	0.000	0.000	0.000	0.000
127	X	155	LEU	0	0.007	-0.009	25.926	0.009	0.009	0.000	0.000	0.000	0.000
128	X	156	SER	0	-0.042	-0.018	29.043	0.005	0.005	0.000	0.000	0.000	0.000
129	X	157	TYR	0	-0.049	-0.030	31.786	-0.001	-0.001	0.000	0.000	0.000	0.000
130	X	158	LEU	0	0.006	-0.015	27.396	0.003	0.003	0.000	0.000	0.000	0.000
131	X	159	LEU	0	0.022	0.022	29.288	0.005	0.005	0.000	0.000	0.000	0.000
132	X	160	PRO	0	-0.030	-0.031	31.587	0.003	0.003	0.000	0.000	0.000	0.000
133	X	161	ARG	1	0.864	0.934	34.055	-0.041	-0.041	0.000	0.000	0.000	0.000
134	X	162	ALA	0	-0.025	0.015	31.213	0.005	0.005	0.000	0.000	0.000	0.000
135	X	163	ILE	0	0.005	0.008	32.191	0.001	0.001	0.000	0.000	0.000	0.000
136	X	164	GLY	0	0.003	0.009	35.101	-0.004	-0.004	0.000	0.000	0.000	0.000
137	X	165	THR	0	0.016	-0.018	37.268	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	166	SER	0	0.001	-0.001	38.835	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	167	ARG	1	1.012	1.003	35.778	-0.029	-0.029	0.000	0.000	0.000	0.000
140	X	168	ALA	0	0.038	0.034	33.962	-0.004	-0.004	0.000	0.000	0.000	0.000
141	X	169	PHE	0	0.016	-0.004	34.538	-0.005	-0.005	0.000	0.000	0.000	0.000
142	X	170	GLU	-1	-0.825	-0.888	36.241	-0.018	-0.018	0.000	0.000	0.000	0.000
143	X	171	ILE	0	-0.002	0.015	30.689	-0.006	-0.006	0.000	0.000	0.000	0.000
144	X	172	MET	0	-0.060	-0.044	30.749	-0.004	-0.004	0.000	0.000	0.000	0.000
145	X	173	LEU	0	-0.034	-0.008	32.854	-0.007	-0.007	0.000	0.000	0.000	0.000
146	X	174	THR	0	-0.063	-0.036	34.854	-0.006	-0.006	0.000	0.000	0.000	0.000
147	X	175	GLY	0	-0.003	0.012	30.880	-0.007	-0.007	0.000	0.000	0.000	0.000
148	X	176	ARG	1	0.713	0.826	30.130	0.002	0.002	0.000	0.000	0.000	0.000
149	X	177	ASP	-1	-0.845	-0.905	26.918	-0.071	-0.071	0.000	0.000	0.000	0.000
150	X	178	VAL	0	-0.028	-0.017	27.926	0.005	0.005	0.000	0.000	0.000	0.000
151	X	179	ASP	-1	-0.830	-0.920	27.431	0.010	0.010	0.000	0.000	0.000	0.000
152	X	180	ALA	0	0.081	0.025	25.565	0.007	0.007	0.000	0.000	0.000	0.000
153	X	181	ALA	0	0.001	0.010	27.508	0.011	0.011	0.000	0.000	0.000	0.000
154	X	182	GLU	-1	-0.860	-0.926	31.062	0.008	0.008	0.000	0.000	0.000	0.000
155	X	183	ALA	0	0.004	-0.005	28.224	0.003	0.003	0.000	0.000	0.000	0.000
156	X	184	GLU	-1	-0.960	-0.979	30.122	0.074	0.074	0.000	0.000	0.000	0.000
157	X	185	ARG	1	0.983	1.012	31.352	-0.026	-0.026	0.000	0.000	0.000	0.000
158	X	186	ILE	0	-0.133	-0.078	32.104	0.000	0.000	0.000	0.000	0.000	0.000
159	X	187	GLY	0	0.028	0.028	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
160	X	188	LEU	0	-0.042	-0.008	27.396	0.003	0.003	0.000	0.000	0.000	0.000
161	X	189	VAL	0	-0.067	-0.035	25.455	0.011	0.011	0.000	0.000	0.000	0.000
162	X	190	SER	0	-0.008	-0.010	28.062	-0.003	-0.003	0.000	0.000	0.000	0.000
163	X	191	ARG	1	0.970	0.983	28.182	-0.140	-0.140	0.000	0.000	0.000	0.000
164	X	192	THR	0	0.030	-0.002	26.490	0.009	0.009	0.000	0.000	0.000	0.000
165	X	193	VAL	0	-0.079	-0.024	24.138	-0.004	-0.004	0.000	0.000	0.000	0.000
166	X	194	PRO	0	0.064	0.019	25.075	-0.008	-0.008	0.000	0.000	0.000	0.000
167	X	195	ASP	-1	-0.779	-0.904	20.228	0.081	0.081	0.000	0.000	0.000	0.000
168	X	196	ASP	-1	-0.946	-0.963	20.437	0.168	0.168	0.000	0.000	0.000	0.000
169	X	197	ASP	-1	-0.892	-0.948	21.776	0.190	0.190	0.000	0.000	0.000	0.000
170	X	198	LEU	0	-0.057	-0.015	18.379	0.019	0.019	0.000	0.000	0.000	0.000
171	X	199	LEU	0	0.043	-0.001	14.848	0.012	0.012	0.000	0.000	0.000	0.000
172	X	200	GLU	-1	-0.755	-0.854	19.471	0.408	0.408	0.000	0.000	0.000	0.000
173	X	201	THR	0	0.011	0.020	22.447	-0.016	-0.016	0.000	0.000	0.000	0.000
174	X	202	CYS	0	-0.058	-0.016	20.716	-0.011	-0.011	0.000	0.000	0.000	0.000
175	X	203	PHE	0	0.020	-0.012	17.196	0.009	0.009	0.000	0.000	0.000	0.000
176	X	204	GLU	-1	-0.949	-0.961	22.796	0.191	0.191	0.000	0.000	0.000	0.000
177	X	205	MET	0	-0.012	-0.006	25.770	-0.012	-0.012	0.000	0.000	0.000	0.000
178	X	206	ALA	0	0.024	-0.003	23.311	-0.008	-0.008	0.000	0.000	0.000	0.000
179	X	207	GLN	0	0.014	0.002	25.407	0.017	0.017	0.000	0.000	0.000	0.000
180	X	208	ARG	1	0.938	0.970	27.445	-0.172	-0.172	0.000	0.000	0.000	0.000
181	X	209	MET	0	-0.013	-0.013	27.147	-0.005	-0.005	0.000	0.000	0.000	0.000
182	X	210	ARG	1	0.886	0.952	25.716	-0.329	-0.329	0.000	0.000	0.000	0.000
183	X	211	GLY	0	-0.022	0.005	29.470	-0.003	-0.003	0.000	0.000	0.000	0.000
184	X	212	PHE	0	-0.001	0.020	32.626	-0.014	-0.014	0.000	0.000	0.000	0.000
185	X	213	SER	0	0.038	0.021	32.843	0.016	0.016	0.000	0.000	0.000	0.000
186	X	214	ARG	1	0.915	0.931	29.686	-0.227	-0.227	0.000	0.000	0.000	0.000
187	X	215	PRO	0	0.026	-0.003	32.107	0.001	0.001	0.000	0.000	0.000	0.000
188	X	216	GLY	0	0.017	0.023	34.739	-0.008	-0.008	0.000	0.000	0.000	0.000
189	X	217	ILE	0	0.020	0.000	29.464	-0.007	-0.007	0.000	0.000	0.000	0.000
190	X	218	GLU	-1	-0.850	-0.899	31.174	0.185	0.185	0.000	0.000	0.000	0.000
191	X	219	LEU	0	0.013	0.007	32.145	-0.006	-0.006	0.000	0.000	0.000	0.000
192	X	220	THR	0	-0.031	-0.003	33.814	-0.011	-0.011	0.000	0.000	0.000	0.000
193	X	221	LYS	1	0.810	0.910	25.190	-0.231	-0.231	0.000	0.000	0.000	0.000
194	X	222	ARG	1	0.982	0.972	31.898	-0.133	-0.133	0.000	0.000	0.000	0.000
195	X	223	THR	0	-0.041	-0.021	33.643	-0.010	-0.010	0.000	0.000	0.000	0.000
196	X	224	LEU	0	0.015	0.013	32.957	-0.008	-0.008	0.000	0.000	0.000	0.000
197	X	225	TRP	0	-0.064	-0.044	27.346	-0.017	-0.017	0.000	0.000	0.000	0.000
198	X	226	SER	0	-0.074	-0.049	33.243	-0.010	-0.010	0.000	0.000	0.000	0.000
199	X	227	GLY	0	0.055	0.021	36.330	-0.007	-0.007	0.000	0.000	0.000	0.000
200	X	228	LEU	0	-0.072	-0.037	32.925	-0.007	-0.007	0.000	0.000	0.000	0.000
201	X	229	ASP	-1	-0.870	-0.917	35.065	0.066	0.066	0.000	0.000	0.000	0.000
202	X	230	ALA	0	-0.055	-0.004	38.044	-0.004	-0.004	0.000	0.000	0.000	0.000
203	X	231	ALA	0	0.010	0.006	41.351	-0.003	-0.003	0.000	0.000	0.000	0.000
204	X	232	SER	0	-0.009	-0.016	44.459	-0.003	-0.003	0.000	0.000	0.000	0.000
205	X	233	LEU	0	0.037	0.016	45.737	0.003	0.003	0.000	0.000	0.000	0.000
206	X	234	GLU	-1	-0.926	-0.970	46.988	0.047	0.047	0.000	0.000	0.000	0.000
207	X	235	GLY	0	0.030	0.015	47.193	0.002	0.002	0.000	0.000	0.000	0.000
208	X	236	HIS	0	-0.070	-0.030	39.429	0.000	0.000	0.000	0.000	0.000	0.000
209	X	237	MET	0	-0.045	-0.036	44.331	0.003	0.003	0.000	0.000	0.000	0.000
210	X	238	GLN	0	-0.065	-0.024	46.636	0.001	0.001	0.000	0.000	0.000	0.000
211	X	239	ALA	0	0.014	0.034	42.283	0.000	0.000	0.000	0.000	0.000	0.000
212	X	240	GLU	-1	-1.023	-1.010	41.755	0.076	0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:5:THR)