FMO DATABASE

FMODB ID: YZ3J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2370553.402012
FMO2-HF: Nuclear repulsion	2289079.798833
FMO2-HF: Total energy	-81473.603179
FMO2-MP2: Total energy	-81706.902414

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.
0.198	1.93	0.027	-0.672	-1.086	0

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 : 0.021 / q_NPA : 0.012

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	0.070	0.030	3.883	-1.017	0.210	-0.013	-0.541	-0.672	0.001
4	X	8	VAL	0	0.004	0.014	6.299	-0.042	-0.042	0.000	0.000	0.000	0.000
5	X	9	LEU	0	-0.067	-0.025	4.371	0.949	1.057	-0.001	-0.028	-0.079	0.000
6	X	10	LEU	0	0.022	0.002	8.116	-0.647	-0.647	0.000	0.000	0.000	0.000
7	X	11	ASP	-1	-0.799	-0.866	11.312	1.594	1.594	0.000	0.000	0.000	0.000
8	X	12	ARG	1	0.800	0.875	13.470	-0.966	-0.966	0.000	0.000	0.000	0.000
9	X	13	SER	0	-0.024	-0.030	15.685	-0.120	-0.120	0.000	0.000	0.000	0.000
10	X	14	ARG	1	0.755	0.856	18.280	-0.736	-0.736	0.000	0.000	0.000	0.000
11	X	15	PRO	0	0.025	0.011	21.143	0.008	0.008	0.000	0.000	0.000	0.000
12	X	16	GLY	0	0.002	-0.010	23.825	-0.035	-0.035	0.000	0.000	0.000	0.000
13	X	17	VAL	0	-0.012	0.000	19.819	-0.039	-0.039	0.000	0.000	0.000	0.000
14	X	18	ALA	0	0.027	0.017	17.123	0.066	0.066	0.000	0.000	0.000	0.000
15	X	19	LEU	0	-0.009	0.009	13.551	-0.099	-0.099	0.000	0.000	0.000	0.000
16	X	20	VAL	0	0.024	0.006	12.604	0.243	0.243	0.000	0.000	0.000	0.000
17	X	21	THR	0	-0.009	-0.009	8.867	-0.152	-0.152	0.000	0.000	0.000	0.000
18	X	22	LEU	0	0.017	0.010	9.037	0.254	0.254	0.000	0.000	0.000	0.000
19	X	23	ASN	0	-0.054	-0.051	2.894	0.000	0.397	0.041	-0.103	-0.335	-0.001
20	X	24	ARG	1	0.814	0.883	5.362	0.476	0.476	0.000	0.000	0.000	0.000
21	X	25	PRO	0	0.027	0.034	6.413	0.167	0.167	0.000	0.000	0.000	0.000
22	X	26	GLU	-1	-0.871	-0.955	7.524	-1.561	-1.561	0.000	0.000	0.000	0.000
23	X	27	ARG	1	0.911	0.955	10.370	0.857	0.857	0.000	0.000	0.000	0.000
24	X	28	MET	0	-0.008	0.001	12.408	0.097	0.097	0.000	0.000	0.000	0.000
25	X	29	ASN	0	0.007	-0.007	9.749	0.009	0.009	0.000	0.000	0.000	0.000
26	X	30	SER	0	-0.021	0.020	11.899	0.050	0.050	0.000	0.000	0.000	0.000
27	X	31	MET	0	-0.018	0.003	13.365	-0.049	-0.049	0.000	0.000	0.000	0.000
28	X	32	ALA	0	0.017	0.011	13.577	0.022	0.022	0.000	0.000	0.000	0.000
29	X	33	PHE	0	0.074	0.027	14.726	0.043	0.043	0.000	0.000	0.000	0.000
30	X	34	ASP	-1	-0.792	-0.871	10.736	-0.768	-0.768	0.000	0.000	0.000	0.000
31	X	35	VAL	0	-0.044	-0.025	10.088	-0.047	-0.047	0.000	0.000	0.000	0.000
32	X	36	MET	0	0.010	-0.003	11.852	0.180	0.180	0.000	0.000	0.000	0.000
33	X	37	VAL	0	0.022	0.026	15.198	0.065	0.065	0.000	0.000	0.000	0.000
34	X	38	PRO	0	0.029	0.014	10.681	0.072	0.072	0.000	0.000	0.000	0.000
35	X	39	LEU	0	-0.032	-0.008	13.085	0.151	0.151	0.000	0.000	0.000	0.000
36	X	40	LEU	0	-0.006	-0.002	14.387	0.039	0.039	0.000	0.000	0.000	0.000
37	X	41	GLU	-1	-0.903	-0.958	14.813	0.276	0.276	0.000	0.000	0.000	0.000
38	X	42	LEU	0	-0.015	-0.001	12.271	0.034	0.034	0.000	0.000	0.000	0.000
39	X	43	LEU	0	-0.033	-0.031	15.903	0.001	0.001	0.000	0.000	0.000	0.000
40	X	44	GLY	0	0.003	0.005	18.875	-0.034	-0.034	0.000	0.000	0.000	0.000
41	X	45	ASP	-1	-0.832	-0.920	18.229	0.446	0.446	0.000	0.000	0.000	0.000
42	X	46	LEU	0	-0.036	-0.024	16.439	-0.003	-0.003	0.000	0.000	0.000	0.000
43	X	47	ARG	1	0.845	0.938	20.344	-0.304	-0.304	0.000	0.000	0.000	0.000
44	X	48	HIS	0	-0.018	-0.010	22.518	-0.075	-0.075	0.000	0.000	0.000	0.000
45	X	49	ASP	-1	-0.734	-0.828	20.564	0.596	0.596	0.000	0.000	0.000	0.000
46	X	50	ASN	0	0.011	-0.009	23.111	-0.007	-0.007	0.000	0.000	0.000	0.000
47	X	51	SER	0	-0.111	-0.066	22.969	-0.010	-0.010	0.000	0.000	0.000	0.000
48	X	52	VAL	0	-0.058	-0.018	20.082	0.027	0.027	0.000	0.000	0.000	0.000
49	X	53	ARG	1	0.841	0.904	23.265	-0.341	-0.341	0.000	0.000	0.000	0.000
50	X	54	VAL	0	-0.028	-0.015	23.281	-0.038	-0.038	0.000	0.000	0.000	0.000
51	X	55	VAL	0	0.018	0.009	18.126	0.057	0.057	0.000	0.000	0.000	0.000
52	X	56	ILE	0	-0.007	0.006	17.659	-0.060	-0.060	0.000	0.000	0.000	0.000
53	X	57	LEU	0	-0.001	-0.001	14.479	0.097	0.097	0.000	0.000	0.000	0.000
54	X	58	THR	0	0.000	-0.018	12.852	-0.080	-0.080	0.000	0.000	0.000	0.000
55	X	59	GLY	0	0.003	0.014	11.785	0.048	0.048	0.000	0.000	0.000	0.000
56	X	60	ALA	0	0.011	0.005	7.933	0.053	0.053	0.000	0.000	0.000	0.000
57	X	61	GLY	0	-0.024	-0.017	9.917	-0.200	-0.200	0.000	0.000	0.000	0.000
58	X	62	ARG	1	0.981	0.978	12.091	0.249	0.249	0.000	0.000	0.000	0.000
59	X	63	GLY	0	0.054	0.024	14.141	-0.007	-0.007	0.000	0.000	0.000	0.000
60	X	64	PHE	0	-0.037	0.025	14.063	0.021	0.021	0.000	0.000	0.000	0.000
61	X	65	SER	0	0.002	-0.041	14.456	0.004	0.004	0.000	0.000	0.000	0.000
62	X	66	SER	0	0.025	0.017	15.908	0.022	0.022	0.000	0.000	0.000	0.000
63	X	67	GLY	0	-0.053	-0.018	17.454	-0.037	-0.037	0.000	0.000	0.000	0.000
64	X	92	MET	0	0.014	-0.005	23.504	-0.009	-0.009	0.000	0.000	0.000	0.000
65	X	93	GLU	-1	-0.814	-0.927	22.948	-0.047	-0.047	0.000	0.000	0.000	0.000
66	X	94	VAL	0	0.001	0.004	18.909	0.004	0.004	0.000	0.000	0.000	0.000
67	X	95	LEU	0	0.011	0.013	20.191	0.034	0.034	0.000	0.000	0.000	0.000
68	X	96	ASP	-1	-0.801	-0.896	21.849	0.061	0.061	0.000	0.000	0.000	0.000
69	X	97	ASN	0	-0.064	-0.042	22.843	0.033	0.033	0.000	0.000	0.000	0.000
70	X	98	VAL	0	0.009	0.002	18.194	0.033	0.033	0.000	0.000	0.000	0.000
71	X	99	ILE	0	0.012	0.002	21.067	0.035	0.035	0.000	0.000	0.000	0.000
72	X	100	LEU	0	0.017	0.001	23.899	0.018	0.018	0.000	0.000	0.000	0.000
73	X	101	ALA	0	-0.062	-0.013	21.383	0.008	0.008	0.000	0.000	0.000	0.000
74	X	102	LEU	0	0.032	0.011	19.419	0.026	0.026	0.000	0.000	0.000	0.000
75	X	103	ARG	1	0.830	0.907	23.051	-0.110	-0.110	0.000	0.000	0.000	0.000
76	X	104	ARG	1	0.861	0.915	24.675	-0.176	-0.176	0.000	0.000	0.000	0.000
77	X	105	LEU	0	-0.048	0.002	20.960	0.004	0.004	0.000	0.000	0.000	0.000
78	X	106	HIS	0	-0.020	-0.010	25.530	-0.032	-0.032	0.000	0.000	0.000	0.000
79	X	107	GLN	0	-0.037	-0.024	23.776	-0.037	-0.037	0.000	0.000	0.000	0.000
80	X	108	PRO	0	-0.004	-0.004	25.493	-0.008	-0.008	0.000	0.000	0.000	0.000
81	X	109	VAL	0	-0.010	-0.012	20.189	0.043	0.043	0.000	0.000	0.000	0.000
82	X	110	ILE	0	-0.012	-0.009	21.858	-0.037	-0.037	0.000	0.000	0.000	0.000
83	X	111	ALA	0	0.024	-0.003	19.690	0.052	0.052	0.000	0.000	0.000	0.000
84	X	112	ALA	0	0.048	0.018	17.777	-0.038	-0.038	0.000	0.000	0.000	0.000
85	X	113	VAL	0	-0.014	-0.005	17.796	0.029	0.029	0.000	0.000	0.000	0.000
86	X	114	ASN	0	0.067	0.009	14.169	-0.009	-0.009	0.000	0.000	0.000	0.000
87	X	115	GLY	0	0.043	0.013	17.935	-0.020	-0.020	0.000	0.000	0.000	0.000
88	X	116	ALA	0	-0.007	0.009	18.357	0.006	0.006	0.000	0.000	0.000	0.000
89	X	117	ALA	0	0.015	0.004	18.439	0.012	0.012	0.000	0.000	0.000	0.000
90	X	118	ILE	0	0.004	0.004	20.290	-0.004	-0.004	0.000	0.000	0.000	0.000
91	X	119	GLY	0	0.017	0.011	21.279	-0.010	-0.010	0.000	0.000	0.000	0.000
92	X	120	GLY	0	0.051	0.012	21.173	0.019	0.019	0.000	0.000	0.000	0.000
93	X	121	GLY	0	0.016	-0.001	19.066	0.028	0.028	0.000	0.000	0.000	0.000
94	X	122	LEU	0	-0.005	0.005	19.813	0.038	0.038	0.000	0.000	0.000	0.000
95	X	123	CYS	0	-0.061	-0.019	23.281	0.024	0.024	0.000	0.000	0.000	0.000
96	X	124	LEU	0	0.016	0.002	16.773	0.019	0.019	0.000	0.000	0.000	0.000
97	X	125	ALA	0	0.011	0.006	21.282	0.034	0.034	0.000	0.000	0.000	0.000
98	X	126	LEU	0	-0.039	-0.020	22.207	0.016	0.016	0.000	0.000	0.000	0.000
99	X	127	ALA	0	0.007	0.011	23.227	0.002	0.002	0.000	0.000	0.000	0.000
100	X	128	CYS	0	-0.060	-0.003	21.183	0.033	0.033	0.000	0.000	0.000	0.000
101	X	129	ASP	-1	-0.744	-0.841	23.859	0.229	0.229	0.000	0.000	0.000	0.000
102	X	130	VAL	0	-0.021	-0.016	25.428	-0.019	-0.019	0.000	0.000	0.000	0.000
103	X	131	ARG	1	0.832	0.917	23.790	-0.148	-0.148	0.000	0.000	0.000	0.000
104	X	132	ILE	0	-0.014	-0.013	23.200	-0.013	-0.013	0.000	0.000	0.000	0.000
105	X	133	ALA	0	-0.017	0.001	22.637	0.013	0.013	0.000	0.000	0.000	0.000
106	X	134	ALA	0	0.031	0.023	20.661	0.006	0.006	0.000	0.000	0.000	0.000
107	X	135	HIS	0	0.024	0.012	22.700	-0.014	-0.014	0.000	0.000	0.000	0.000
108	X	136	ASN	0	-0.073	-0.054	18.696	-0.043	-0.043	0.000	0.000	0.000	0.000
109	X	137	ALA	0	-0.098	-0.028	21.831	-0.018	-0.018	0.000	0.000	0.000	0.000
110	X	138	TYR	0	-0.016	-0.012	21.443	-0.020	-0.020	0.000	0.000	0.000	0.000
111	X	139	PHE	0	-0.012	-0.011	23.176	0.002	0.002	0.000	0.000	0.000	0.000
112	X	140	ARG	1	0.861	0.901	24.929	0.047	0.047	0.000	0.000	0.000	0.000
113	X	141	ALA	0	0.023	0.025	25.581	-0.001	-0.001	0.000	0.000	0.000	0.000
114	X	142	ALA	0	0.009	-0.018	24.969	-0.009	-0.009	0.000	0.000	0.000	0.000
115	X	143	GLY	0	0.042	0.009	25.218	0.006	0.006	0.000	0.000	0.000	0.000
116	X	144	ILE	0	-0.031	-0.005	25.601	-0.010	-0.010	0.000	0.000	0.000	0.000
117	X	145	ASN	0	0.006	0.006	28.164	0.012	0.012	0.000	0.000	0.000	0.000
118	X	146	ASN	0	-0.020	-0.017	30.438	-0.012	-0.012	0.000	0.000	0.000	0.000
119	X	147	GLY	0	0.025	0.011	30.658	0.004	0.004	0.000	0.000	0.000	0.000
120	X	148	LEU	0	0.007	0.020	29.958	0.001	0.001	0.000	0.000	0.000	0.000
121	X	149	THR	0	0.018	0.011	26.187	-0.003	-0.003	0.000	0.000	0.000	0.000
122	X	150	ALA	0	0.008	-0.002	25.410	0.010	0.010	0.000	0.000	0.000	0.000
123	X	151	SER	0	0.005	-0.003	23.903	0.018	0.018	0.000	0.000	0.000	0.000
124	X	152	GLU	-1	-0.907	-0.956	25.692	-0.020	-0.020	0.000	0.000	0.000	0.000
125	X	153	LEU	0	0.023	0.014	29.201	0.009	0.009	0.000	0.000	0.000	0.000
126	X	154	GLY	0	0.037	0.015	27.932	0.008	0.008	0.000	0.000	0.000	0.000
127	X	155	LEU	0	-0.007	-0.015	26.242	0.010	0.010	0.000	0.000	0.000	0.000
128	X	156	SER	0	-0.039	-0.036	29.467	0.005	0.005	0.000	0.000	0.000	0.000
129	X	157	TYR	0	-0.065	-0.057	32.017	-0.002	-0.002	0.000	0.000	0.000	0.000
130	X	158	LEU	0	-0.002	-0.005	27.836	0.005	0.005	0.000	0.000	0.000	0.000
131	X	159	LEU	0	0.037	0.027	29.609	0.006	0.006	0.000	0.000	0.000	0.000
132	X	160	PRO	0	-0.024	-0.033	31.959	0.003	0.003	0.000	0.000	0.000	0.000
133	X	161	ARG	1	0.782	0.894	34.051	-0.067	-0.067	0.000	0.000	0.000	0.000
134	X	162	ALA	0	-0.011	0.019	31.476	0.006	0.006	0.000	0.000	0.000	0.000
135	X	163	ILE	0	-0.016	-0.001	32.419	0.002	0.002	0.000	0.000	0.000	0.000
136	X	164	GLY	0	0.035	0.025	35.283	-0.005	-0.005	0.000	0.000	0.000	0.000
137	X	165	THR	0	0.013	-0.016	37.621	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	166	SER	0	0.001	0.002	38.893	-0.002	-0.002	0.000	0.000	0.000	0.000
139	X	167	ARG	1	0.984	1.002	36.038	-0.060	-0.060	0.000	0.000	0.000	0.000
140	X	168	ALA	0	0.041	0.024	34.195	-0.004	-0.004	0.000	0.000	0.000	0.000
141	X	169	PHE	0	-0.005	-0.010	34.732	-0.006	-0.006	0.000	0.000	0.000	0.000
142	X	170	GLU	-1	-0.811	-0.865	36.628	0.011	0.011	0.000	0.000	0.000	0.000
143	X	171	ILE	0	0.017	0.027	30.944	-0.006	-0.006	0.000	0.000	0.000	0.000
144	X	172	MET	0	-0.062	-0.041	31.151	-0.004	-0.004	0.000	0.000	0.000	0.000
145	X	173	LEU	0	-0.034	-0.018	33.240	-0.008	-0.008	0.000	0.000	0.000	0.000
146	X	174	THR	0	-0.054	-0.045	34.974	-0.005	-0.005	0.000	0.000	0.000	0.000
147	X	175	GLY	0	-0.009	0.010	31.012	-0.007	-0.007	0.000	0.000	0.000	0.000
148	X	176	ARG	1	0.674	0.785	30.063	-0.026	-0.026	0.000	0.000	0.000	0.000
149	X	177	ASP	-1	-0.828	-0.885	26.681	-0.025	-0.025	0.000	0.000	0.000	0.000
150	X	178	VAL	0	0.003	0.009	28.334	0.002	0.002	0.000	0.000	0.000	0.000
151	X	179	ASP	-1	-0.760	-0.896	27.820	0.061	0.061	0.000	0.000	0.000	0.000
152	X	180	ALA	0	0.058	0.031	25.882	0.007	0.007	0.000	0.000	0.000	0.000
153	X	181	ALA	0	0.018	0.016	27.597	0.013	0.013	0.000	0.000	0.000	0.000
154	X	182	GLU	-1	-0.870	-0.910	31.009	0.033	0.033	0.000	0.000	0.000	0.000
155	X	183	ALA	0	0.007	-0.017	28.170	0.001	0.001	0.000	0.000	0.000	0.000
156	X	184	GLU	-1	-0.925	-0.962	30.138	0.108	0.108	0.000	0.000	0.000	0.000
157	X	185	ARG	1	0.876	0.958	31.666	-0.062	-0.062	0.000	0.000	0.000	0.000
158	X	186	ILE	0	-0.102	-0.054	32.119	-0.007	-0.007	0.000	0.000	0.000	0.000
159	X	187	GLY	0	0.020	0.011	33.630	-0.004	-0.004	0.000	0.000	0.000	0.000
160	X	188	LEU	0	-0.048	-0.004	27.491	0.006	0.006	0.000	0.000	0.000	0.000
161	X	189	VAL	0	-0.038	-0.034	25.568	0.014	0.014	0.000	0.000	0.000	0.000
162	X	190	SER	0	-0.002	-0.005	28.353	-0.005	-0.005	0.000	0.000	0.000	0.000
163	X	191	ARG	1	0.829	0.896	28.229	-0.227	-0.227	0.000	0.000	0.000	0.000
164	X	192	THR	0	0.011	-0.005	26.627	0.016	0.016	0.000	0.000	0.000	0.000
165	X	193	VAL	0	-0.081	-0.022	24.384	-0.006	-0.006	0.000	0.000	0.000	0.000
166	X	194	PRO	0	0.055	0.016	25.441	-0.006	-0.006	0.000	0.000	0.000	0.000
167	X	195	ASP	-1	-0.828	-0.923	20.528	0.172	0.172	0.000	0.000	0.000	0.000
168	X	196	ASP	-1	-0.941	-0.967	20.530	0.285	0.285	0.000	0.000	0.000	0.000
169	X	197	ASP	-1	-0.870	-0.935	21.546	0.275	0.275	0.000	0.000	0.000	0.000
170	X	198	LEU	0	-0.043	-0.002	18.673	0.019	0.019	0.000	0.000	0.000	0.000
171	X	199	LEU	0	0.037	0.008	15.211	0.012	0.012	0.000	0.000	0.000	0.000
172	X	200	GLU	-1	-0.723	-0.830	19.639	0.549	0.549	0.000	0.000	0.000	0.000
173	X	201	THR	0	0.009	0.007	22.666	-0.026	-0.026	0.000	0.000	0.000	0.000
174	X	202	CYS	0	-0.060	-0.023	20.831	-0.021	-0.021	0.000	0.000	0.000	0.000
175	X	203	PHE	0	0.017	-0.011	17.362	0.001	0.001	0.000	0.000	0.000	0.000
176	X	204	GLU	-1	-0.853	-0.899	23.222	0.236	0.236	0.000	0.000	0.000	0.000
177	X	205	MET	0	-0.012	-0.002	25.919	-0.015	-0.015	0.000	0.000	0.000	0.000
178	X	206	ALA	0	0.036	0.006	23.594	-0.013	-0.013	0.000	0.000	0.000	0.000
179	X	207	GLN	0	0.026	0.016	25.676	0.016	0.016	0.000	0.000	0.000	0.000
180	X	208	ARG	1	0.926	0.962	27.838	-0.215	-0.215	0.000	0.000	0.000	0.000
181	X	209	MET	0	-0.005	-0.008	27.615	-0.007	-0.007	0.000	0.000	0.000	0.000
182	X	210	ARG	1	0.878	0.939	25.855	-0.391	-0.391	0.000	0.000	0.000	0.000
183	X	211	GLY	0	-0.021	0.004	29.576	-0.006	-0.006	0.000	0.000	0.000	0.000
184	X	212	PHE	0	0.010	0.020	33.010	-0.016	-0.016	0.000	0.000	0.000	0.000
185	X	213	SER	0	0.034	0.014	33.025	0.018	0.018	0.000	0.000	0.000	0.000
186	X	214	ARG	1	0.834	0.886	29.530	-0.258	-0.258	0.000	0.000	0.000	0.000
187	X	215	PRO	0	0.063	0.017	32.511	0.001	0.001	0.000	0.000	0.000	0.000
188	X	216	GLY	0	0.026	0.029	35.280	-0.008	-0.008	0.000	0.000	0.000	0.000
189	X	217	ILE	0	-0.003	0.008	29.642	-0.006	-0.006	0.000	0.000	0.000	0.000
190	X	218	GLU	-1	-0.792	-0.864	31.518	0.214	0.214	0.000	0.000	0.000	0.000
191	X	219	LEU	0	0.006	0.000	32.489	-0.008	-0.008	0.000	0.000	0.000	0.000
192	X	220	THR	0	-0.030	-0.011	33.944	-0.012	-0.012	0.000	0.000	0.000	0.000
193	X	221	LYS	1	0.774	0.877	25.609	-0.274	-0.274	0.000	0.000	0.000	0.000
194	X	222	ARG	1	0.975	0.976	32.192	-0.159	-0.159	0.000	0.000	0.000	0.000
195	X	223	THR	0	-0.011	0.000	34.112	-0.011	-0.011	0.000	0.000	0.000	0.000
196	X	224	LEU	0	0.014	0.006	33.588	-0.009	-0.009	0.000	0.000	0.000	0.000
197	X	225	TRP	0	-0.042	-0.043	27.415	-0.019	-0.019	0.000	0.000	0.000	0.000
198	X	226	SER	0	-0.043	-0.038	33.616	-0.011	-0.011	0.000	0.000	0.000	0.000
199	X	227	GLY	0	0.045	0.025	36.809	-0.008	-0.008	0.000	0.000	0.000	0.000
200	X	228	LEU	0	-0.060	-0.023	32.999	-0.008	-0.008	0.000	0.000	0.000	0.000
201	X	229	ASP	-1	-0.758	-0.842	35.127	0.082	0.082	0.000	0.000	0.000	0.000
202	X	230	ALA	0	-0.030	0.006	38.477	-0.004	-0.004	0.000	0.000	0.000	0.000
203	X	231	ALA	0	0.002	-0.001	41.812	-0.003	-0.003	0.000	0.000	0.000	0.000
204	X	232	SER	0	-0.002	-0.007	44.927	-0.003	-0.003	0.000	0.000	0.000	0.000
205	X	233	LEU	0	0.037	0.018	45.965	0.003	0.003	0.000	0.000	0.000	0.000
206	X	234	GLU	-1	-0.896	-0.946	47.013	0.056	0.056	0.000	0.000	0.000	0.000
207	X	235	GLY	0	0.043	0.019	47.355	0.002	0.002	0.000	0.000	0.000	0.000
208	X	236	HIS	0	-0.083	-0.047	39.430	0.000	0.000	0.000	0.000	0.000	0.000
209	X	237	MET	0	-0.061	-0.043	44.533	0.004	0.004	0.000	0.000	0.000	0.000
210	X	238	GLN	0	-0.066	-0.028	46.969	0.000	0.000	0.000	0.000	0.000	0.000
211	X	239	ALA	0	-0.038	0.006	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
212	X	240	GLU	-1	-1.002	-0.995	42.564	0.094	0.094	0.000	0.000	0.000	0.000

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