FMO DATABASE

FMODB ID: 5274Z

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	OptHSide
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	-2365026.410585
FMO2-HF: Nuclear repulsion	2283553.142258
FMO2-HF: Total energy	-81473.268326
FMO2-MP2: Total energy	-81706.565677

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.
-2.305	0.134	0.339	-1.169	-1.609	-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 : 0.023 / q_NPA : 0.007

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	0.069	0.029	3.341	-3.449	-1.704	0.012	-0.883	-0.874	-0.001
4	X	8	VAL	0	0.001	0.011	5.844	0.014	0.014	0.000	0.000	0.000	0.000
5	X	9	LEU	0	-0.059	-0.017	4.174	0.761	0.901	0.000	-0.034	-0.105	0.000
6	X	10	LEU	0	0.022	0.005	7.813	-0.603	-0.603	0.000	0.000	0.000	0.000
7	X	11	ASP	-1	-0.814	-0.883	11.248	1.498	1.498	0.000	0.000	0.000	0.000
8	X	12	ARG	1	0.840	0.903	13.219	-0.922	-0.922	0.000	0.000	0.000	0.000
9	X	13	SER	0	-0.024	-0.029	15.509	-0.112	-0.112	0.000	0.000	0.000	0.000
10	X	14	ARG	1	0.765	0.856	17.978	-0.644	-0.644	0.000	0.000	0.000	0.000
11	X	15	PRO	0	0.037	0.009	20.872	0.014	0.014	0.000	0.000	0.000	0.000
12	X	16	GLY	0	-0.010	-0.010	23.538	-0.028	-0.028	0.000	0.000	0.000	0.000
13	X	17	VAL	0	0.004	0.010	19.161	-0.036	-0.036	0.000	0.000	0.000	0.000
14	X	18	ALA	0	0.020	0.022	16.769	0.076	0.076	0.000	0.000	0.000	0.000
15	X	19	LEU	0	-0.012	0.007	13.295	-0.096	-0.096	0.000	0.000	0.000	0.000
16	X	20	VAL	0	0.011	-0.006	12.116	0.218	0.218	0.000	0.000	0.000	0.000
17	X	21	THR	0	0.003	-0.001	8.643	-0.162	-0.162	0.000	0.000	0.000	0.000
18	X	22	LEU	0	-0.009	-0.006	8.580	0.186	0.186	0.000	0.000	0.000	0.000
19	X	23	ASN	0	-0.043	-0.050	2.518	0.595	1.146	0.328	-0.246	-0.633	-0.001
20	X	24	ARG	1	0.782	0.865	4.932	0.535	0.538	-0.001	-0.006	0.003	0.000
21	X	25	PRO	0	0.023	0.028	5.966	0.256	0.256	0.000	0.000	0.000	0.000
22	X	26	GLU	-1	-0.878	-0.951	6.553	-2.255	-2.255	0.000	0.000	0.000	0.000
23	X	27	ARG	1	0.921	0.956	10.181	1.050	1.050	0.000	0.000	0.000	0.000
24	X	28	MET	0	-0.012	-0.007	12.178	0.102	0.102	0.000	0.000	0.000	0.000
25	X	29	ASN	0	0.002	0.003	9.423	-0.055	-0.055	0.000	0.000	0.000	0.000
26	X	30	SER	0	-0.008	0.030	11.455	0.079	0.079	0.000	0.000	0.000	0.000
27	X	31	MET	0	-0.020	0.004	13.085	-0.062	-0.062	0.000	0.000	0.000	0.000
28	X	32	ALA	0	-0.005	-0.002	12.922	0.033	0.033	0.000	0.000	0.000	0.000
29	X	33	PHE	0	0.081	0.016	14.288	0.034	0.034	0.000	0.000	0.000	0.000
30	X	34	ASP	-1	-0.781	-0.862	9.992	-1.006	-1.006	0.000	0.000	0.000	0.000
31	X	35	VAL	0	-0.036	-0.018	9.374	-0.065	-0.065	0.000	0.000	0.000	0.000
32	X	36	MET	0	0.006	-0.005	11.268	0.193	0.193	0.000	0.000	0.000	0.000
33	X	37	VAL	0	0.040	0.030	14.562	0.081	0.081	0.000	0.000	0.000	0.000
34	X	38	PRO	0	0.024	0.017	10.229	0.075	0.075	0.000	0.000	0.000	0.000
35	X	39	LEU	0	-0.033	-0.004	12.791	0.146	0.146	0.000	0.000	0.000	0.000
36	X	40	LEU	0	0.000	-0.004	13.807	0.053	0.053	0.000	0.000	0.000	0.000
37	X	41	GLU	-1	-0.912	-0.960	14.858	0.217	0.217	0.000	0.000	0.000	0.000
38	X	42	LEU	0	0.006	0.011	12.110	0.047	0.047	0.000	0.000	0.000	0.000
39	X	43	LEU	0	-0.036	-0.028	15.606	0.002	0.002	0.000	0.000	0.000	0.000
40	X	44	GLY	0	-0.010	-0.009	18.422	-0.023	-0.023	0.000	0.000	0.000	0.000
41	X	45	ASP	-1	-0.898	-0.953	17.302	0.487	0.487	0.000	0.000	0.000	0.000
42	X	46	LEU	0	-0.034	-0.028	16.257	-0.011	-0.011	0.000	0.000	0.000	0.000
43	X	47	ARG	1	0.868	0.949	20.148	-0.255	-0.255	0.000	0.000	0.000	0.000
44	X	48	HIS	0	-0.001	-0.004	23.017	-0.065	-0.065	0.000	0.000	0.000	0.000
45	X	49	ASP	-1	-0.780	-0.838	20.648	0.550	0.550	0.000	0.000	0.000	0.000
46	X	50	ASN	0	-0.009	-0.030	23.432	-0.013	-0.013	0.000	0.000	0.000	0.000
47	X	51	SER	0	-0.099	-0.062	22.651	-0.001	-0.001	0.000	0.000	0.000	0.000
48	X	52	VAL	0	-0.038	-0.011	19.785	0.012	0.012	0.000	0.000	0.000	0.000
49	X	53	ARG	1	0.821	0.894	22.929	-0.309	-0.309	0.000	0.000	0.000	0.000
50	X	54	VAL	0	-0.028	-0.015	22.643	-0.036	-0.036	0.000	0.000	0.000	0.000
51	X	55	VAL	0	0.028	0.018	17.652	0.057	0.057	0.000	0.000	0.000	0.000
52	X	56	ILE	0	-0.005	0.013	17.363	-0.058	-0.058	0.000	0.000	0.000	0.000
53	X	57	LEU	0	0.005	0.005	14.061	0.094	0.094	0.000	0.000	0.000	0.000
54	X	58	THR	0	-0.004	-0.020	12.709	-0.075	-0.075	0.000	0.000	0.000	0.000
55	X	59	GLY	0	0.010	0.022	11.493	0.039	0.039	0.000	0.000	0.000	0.000
56	X	60	ALA	0	0.014	0.011	7.736	0.064	0.064	0.000	0.000	0.000	0.000
57	X	61	GLY	0	-0.026	-0.018	9.652	-0.194	-0.194	0.000	0.000	0.000	0.000
58	X	62	ARG	1	0.993	0.979	11.563	0.356	0.356	0.000	0.000	0.000	0.000
59	X	63	GLY	0	0.041	0.021	13.752	0.024	0.024	0.000	0.000	0.000	0.000
60	X	64	PHE	0	-0.044	0.015	13.679	0.012	0.012	0.000	0.000	0.000	0.000
61	X	65	SER	0	0.001	-0.042	13.921	-0.005	-0.005	0.000	0.000	0.000	0.000
62	X	66	SER	0	0.013	0.010	15.549	0.034	0.034	0.000	0.000	0.000	0.000
63	X	67	GLY	0	-0.031	-0.002	16.955	-0.019	-0.019	0.000	0.000	0.000	0.000
64	X	92	MET	0	0.001	-0.005	23.196	-0.005	-0.005	0.000	0.000	0.000	0.000
65	X	93	GLU	-1	-0.848	-0.940	22.657	-0.126	-0.126	0.000	0.000	0.000	0.000
66	X	94	VAL	0	0.052	0.029	18.218	0.015	0.015	0.000	0.000	0.000	0.000
67	X	95	LEU	0	0.002	0.005	19.770	0.032	0.032	0.000	0.000	0.000	0.000
68	X	96	ASP	-1	-0.801	-0.903	21.212	0.009	0.009	0.000	0.000	0.000	0.000
69	X	97	ASN	0	-0.070	-0.045	22.130	0.034	0.034	0.000	0.000	0.000	0.000
70	X	98	VAL	0	0.008	0.003	17.624	0.034	0.034	0.000	0.000	0.000	0.000
71	X	99	ILE	0	0.005	0.001	20.605	0.034	0.034	0.000	0.000	0.000	0.000
72	X	100	LEU	0	-0.005	-0.011	23.349	0.021	0.021	0.000	0.000	0.000	0.000
73	X	101	ALA	0	-0.047	-0.030	21.164	0.013	0.013	0.000	0.000	0.000	0.000
74	X	102	LEU	0	0.009	0.004	18.920	0.029	0.029	0.000	0.000	0.000	0.000
75	X	103	ARG	1	0.836	0.910	22.611	-0.069	-0.069	0.000	0.000	0.000	0.000
76	X	104	ARG	1	0.916	0.956	24.257	-0.130	-0.130	0.000	0.000	0.000	0.000
77	X	105	LEU	0	-0.074	-0.005	20.602	0.004	0.004	0.000	0.000	0.000	0.000
78	X	106	HIS	0	-0.009	-0.006	25.281	-0.027	-0.027	0.000	0.000	0.000	0.000
79	X	107	GLN	0	-0.038	-0.026	23.459	-0.034	-0.034	0.000	0.000	0.000	0.000
80	X	108	PRO	0	-0.008	0.000	25.079	-0.009	-0.009	0.000	0.000	0.000	0.000
81	X	109	VAL	0	0.005	-0.009	19.930	0.039	0.039	0.000	0.000	0.000	0.000
82	X	110	ILE	0	-0.017	-0.019	21.487	-0.035	-0.035	0.000	0.000	0.000	0.000
83	X	111	ALA	0	0.014	0.000	19.353	0.043	0.043	0.000	0.000	0.000	0.000
84	X	112	ALA	0	0.023	-0.002	17.463	-0.023	-0.023	0.000	0.000	0.000	0.000
85	X	113	VAL	0	-0.004	0.000	17.521	0.009	0.009	0.000	0.000	0.000	0.000
86	X	114	ASN	0	0.096	0.023	13.956	0.006	0.006	0.000	0.000	0.000	0.000
87	X	115	GLY	0	0.055	0.022	17.772	-0.015	-0.015	0.000	0.000	0.000	0.000
88	X	116	ALA	0	-0.029	-0.004	18.214	0.009	0.009	0.000	0.000	0.000	0.000
89	X	117	ALA	0	0.028	0.021	18.086	-0.007	-0.007	0.000	0.000	0.000	0.000
90	X	118	ILE	0	-0.001	-0.004	19.845	0.005	0.005	0.000	0.000	0.000	0.000
91	X	119	GLY	0	0.015	0.014	20.757	-0.018	-0.018	0.000	0.000	0.000	0.000
92	X	120	GLY	0	0.047	0.003	20.628	0.022	0.022	0.000	0.000	0.000	0.000
93	X	121	GLY	0	0.014	-0.001	18.568	0.025	0.025	0.000	0.000	0.000	0.000
94	X	122	LEU	0	0.003	0.003	19.372	0.038	0.038	0.000	0.000	0.000	0.000
95	X	123	CYS	0	-0.046	-0.020	22.783	0.028	0.028	0.000	0.000	0.000	0.000
96	X	124	LEU	0	0.016	0.009	16.212	0.021	0.021	0.000	0.000	0.000	0.000
97	X	125	ALA	0	0.011	0.004	20.736	0.034	0.034	0.000	0.000	0.000	0.000
98	X	126	LEU	0	-0.041	-0.019	21.780	0.019	0.019	0.000	0.000	0.000	0.000
99	X	127	ALA	0	0.008	0.015	22.628	0.003	0.003	0.000	0.000	0.000	0.000
100	X	128	CYS	0	-0.096	-0.024	20.832	0.030	0.030	0.000	0.000	0.000	0.000
101	X	129	ASP	-1	-0.726	-0.848	23.503	0.176	0.176	0.000	0.000	0.000	0.000
102	X	130	VAL	0	-0.029	-0.016	25.012	-0.014	-0.014	0.000	0.000	0.000	0.000
103	X	131	ARG	1	0.876	0.952	23.437	-0.091	-0.091	0.000	0.000	0.000	0.000
104	X	132	ILE	0	-0.004	-0.007	23.022	-0.010	-0.010	0.000	0.000	0.000	0.000
105	X	133	ALA	0	-0.011	0.003	22.339	0.009	0.009	0.000	0.000	0.000	0.000
106	X	134	ALA	0	0.023	0.021	20.645	0.009	0.009	0.000	0.000	0.000	0.000
107	X	135	HIS	0	-0.008	-0.004	22.641	-0.014	-0.014	0.000	0.000	0.000	0.000
108	X	136	ASN	0	-0.066	-0.049	18.795	-0.034	-0.034	0.000	0.000	0.000	0.000
109	X	137	ALA	0	-0.105	-0.029	21.369	-0.024	-0.024	0.000	0.000	0.000	0.000
110	X	138	TYR	0	-0.025	-0.015	21.631	-0.014	-0.014	0.000	0.000	0.000	0.000
111	X	139	PHE	0	-0.022	-0.016	22.846	-0.003	-0.003	0.000	0.000	0.000	0.000
112	X	140	ARG	1	0.871	0.913	24.452	0.109	0.109	0.000	0.000	0.000	0.000
113	X	141	ALA	0	0.038	0.031	24.947	-0.005	-0.005	0.000	0.000	0.000	0.000
114	X	142	ALA	0	0.000	-0.019	24.525	-0.007	-0.007	0.000	0.000	0.000	0.000
115	X	143	GLY	0	0.060	0.022	25.355	0.005	0.005	0.000	0.000	0.000	0.000
116	X	144	ILE	0	-0.055	-0.033	25.259	-0.009	-0.009	0.000	0.000	0.000	0.000
117	X	145	ASN	0	0.013	0.016	27.704	0.016	0.016	0.000	0.000	0.000	0.000
118	X	146	ASN	0	-0.037	-0.020	29.744	-0.010	-0.010	0.000	0.000	0.000	0.000
119	X	147	GLY	0	0.037	0.024	30.309	0.006	0.006	0.000	0.000	0.000	0.000
120	X	148	LEU	0	0.003	0.007	30.313	0.000	0.000	0.000	0.000	0.000	0.000
121	X	149	THR	0	0.032	0.019	25.948	0.000	0.000	0.000	0.000	0.000	0.000
122	X	150	ALA	0	0.024	0.000	24.882	0.013	0.013	0.000	0.000	0.000	0.000
123	X	151	SER	0	0.011	-0.004	23.622	0.015	0.015	0.000	0.000	0.000	0.000
124	X	152	GLU	-1	-0.933	-0.964	25.433	-0.057	-0.057	0.000	0.000	0.000	0.000
125	X	153	LEU	0	0.031	0.019	28.847	0.011	0.011	0.000	0.000	0.000	0.000
126	X	154	GLY	0	0.022	0.004	27.534	0.010	0.010	0.000	0.000	0.000	0.000
127	X	155	LEU	0	0.008	-0.009	25.766	0.011	0.011	0.000	0.000	0.000	0.000
128	X	156	SER	0	-0.051	-0.022	29.020	0.008	0.008	0.000	0.000	0.000	0.000
129	X	157	TYR	0	-0.062	-0.053	31.731	0.001	0.001	0.000	0.000	0.000	0.000
130	X	158	LEU	0	0.003	-0.016	27.381	0.006	0.006	0.000	0.000	0.000	0.000
131	X	159	LEU	0	0.024	0.021	29.324	0.007	0.007	0.000	0.000	0.000	0.000
132	X	160	PRO	0	-0.024	-0.031	31.562	0.004	0.004	0.000	0.000	0.000	0.000
133	X	161	ARG	1	0.858	0.939	33.933	-0.029	-0.029	0.000	0.000	0.000	0.000
134	X	162	ALA	0	-0.028	0.010	31.216	0.006	0.006	0.000	0.000	0.000	0.000
135	X	163	ILE	0	0.006	0.009	32.221	0.002	0.002	0.000	0.000	0.000	0.000
136	X	164	GLY	0	0.008	0.013	35.076	-0.003	-0.003	0.000	0.000	0.000	0.000
137	X	165	THR	0	0.023	-0.017	37.247	-0.003	-0.003	0.000	0.000	0.000	0.000
138	X	166	SER	0	-0.012	-0.002	38.819	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	167	ARG	1	1.016	1.006	35.742	-0.028	-0.028	0.000	0.000	0.000	0.000
140	X	168	ALA	0	0.030	0.029	33.949	-0.005	-0.005	0.000	0.000	0.000	0.000
141	X	169	PHE	0	0.018	-0.003	34.527	-0.006	-0.006	0.000	0.000	0.000	0.000
142	X	170	GLU	-1	-0.831	-0.889	36.497	-0.024	-0.024	0.000	0.000	0.000	0.000
143	X	171	ILE	0	0.003	0.022	30.774	-0.007	-0.007	0.000	0.000	0.000	0.000
144	X	172	MET	0	-0.060	-0.040	30.585	-0.005	-0.005	0.000	0.000	0.000	0.000
145	X	173	LEU	0	-0.035	-0.010	32.850	-0.008	-0.008	0.000	0.000	0.000	0.000
146	X	174	THR	0	-0.064	-0.045	34.876	-0.006	-0.006	0.000	0.000	0.000	0.000
147	X	175	GLY	0	-0.006	0.011	30.886	-0.007	-0.007	0.000	0.000	0.000	0.000
148	X	176	ARG	1	0.705	0.806	30.143	0.007	0.007	0.000	0.000	0.000	0.000
149	X	177	ASP	-1	-0.823	-0.886	26.401	-0.086	-0.086	0.000	0.000	0.000	0.000
150	X	178	VAL	0	-0.018	-0.011	27.926	0.006	0.006	0.000	0.000	0.000	0.000
151	X	179	ASP	-1	-0.818	-0.912	27.432	0.013	0.013	0.000	0.000	0.000	0.000
152	X	180	ALA	0	0.080	0.025	25.548	0.006	0.006	0.000	0.000	0.000	0.000
153	X	181	ALA	0	0.010	0.012	27.504	0.012	0.012	0.000	0.000	0.000	0.000
154	X	182	GLU	-1	-0.853	-0.913	31.058	0.004	0.004	0.000	0.000	0.000	0.000
155	X	183	ALA	0	-0.002	-0.008	28.162	0.002	0.002	0.000	0.000	0.000	0.000
156	X	184	GLU	-1	-0.958	-0.977	30.035	0.078	0.078	0.000	0.000	0.000	0.000
157	X	185	ARG	1	0.964	1.006	31.334	-0.027	-0.027	0.000	0.000	0.000	0.000
158	X	186	ILE	0	-0.124	-0.074	32.150	-0.001	-0.001	0.000	0.000	0.000	0.000
159	X	187	GLY	0	0.027	0.027	32.915	-0.002	-0.002	0.000	0.000	0.000	0.000
160	X	188	LEU	0	-0.047	-0.014	27.497	0.002	0.002	0.000	0.000	0.000	0.000
161	X	189	VAL	0	-0.068	-0.044	25.298	0.009	0.009	0.000	0.000	0.000	0.000
162	X	190	SER	0	-0.013	-0.012	28.032	-0.002	-0.002	0.000	0.000	0.000	0.000
163	X	191	ARG	1	0.901	0.951	28.091	-0.173	-0.173	0.000	0.000	0.000	0.000
164	X	192	THR	0	0.035	0.003	26.519	0.008	0.008	0.000	0.000	0.000	0.000
165	X	193	VAL	0	-0.069	-0.022	24.089	-0.004	-0.004	0.000	0.000	0.000	0.000
166	X	194	PRO	0	0.061	0.020	25.065	-0.009	-0.009	0.000	0.000	0.000	0.000
167	X	195	ASP	-1	-0.794	-0.913	20.285	0.109	0.109	0.000	0.000	0.000	0.000
168	X	196	ASP	-1	-0.951	-0.969	20.428	0.222	0.222	0.000	0.000	0.000	0.000
169	X	197	ASP	-1	-0.892	-0.946	21.762	0.228	0.228	0.000	0.000	0.000	0.000
170	X	198	LEU	0	-0.053	-0.016	18.495	0.019	0.019	0.000	0.000	0.000	0.000
171	X	199	LEU	0	0.050	0.010	14.902	0.009	0.009	0.000	0.000	0.000	0.000
172	X	200	GLU	-1	-0.728	-0.828	19.438	0.485	0.485	0.000	0.000	0.000	0.000
173	X	201	THR	0	-0.002	0.016	22.411	-0.019	-0.019	0.000	0.000	0.000	0.000
174	X	202	CYS	0	-0.054	-0.023	20.661	-0.016	-0.016	0.000	0.000	0.000	0.000
175	X	203	PHE	0	0.021	-0.013	17.015	0.001	0.001	0.000	0.000	0.000	0.000
176	X	204	GLU	-1	-0.896	-0.936	22.746	0.208	0.208	0.000	0.000	0.000	0.000
177	X	205	MET	0	-0.009	-0.006	25.700	-0.016	-0.016	0.000	0.000	0.000	0.000
178	X	206	ALA	0	0.022	-0.002	23.263	-0.011	-0.011	0.000	0.000	0.000	0.000
179	X	207	GLN	0	0.024	0.016	25.349	0.016	0.016	0.000	0.000	0.000	0.000
180	X	208	ARG	1	0.941	0.970	27.386	-0.186	-0.186	0.000	0.000	0.000	0.000
181	X	209	MET	0	-0.005	-0.008	27.219	-0.006	-0.006	0.000	0.000	0.000	0.000
182	X	210	ARG	1	0.878	0.938	25.491	-0.357	-0.357	0.000	0.000	0.000	0.000
183	X	211	GLY	0	-0.026	0.004	29.402	-0.004	-0.004	0.000	0.000	0.000	0.000
184	X	212	PHE	0	-0.008	0.013	32.567	-0.015	-0.015	0.000	0.000	0.000	0.000
185	X	213	SER	0	0.037	0.016	32.772	0.017	0.017	0.000	0.000	0.000	0.000
186	X	214	ARG	1	0.845	0.886	29.347	-0.228	-0.228	0.000	0.000	0.000	0.000
187	X	215	PRO	0	0.045	0.006	32.032	0.000	0.000	0.000	0.000	0.000	0.000
188	X	216	GLY	0	0.012	0.024	34.665	-0.009	-0.009	0.000	0.000	0.000	0.000
189	X	217	ILE	0	-0.002	-0.008	29.414	-0.007	-0.007	0.000	0.000	0.000	0.000
190	X	218	GLU	-1	-0.780	-0.850	31.098	0.183	0.183	0.000	0.000	0.000	0.000
191	X	219	LEU	0	0.021	0.011	32.074	-0.008	-0.008	0.000	0.000	0.000	0.000
192	X	220	THR	0	-0.036	-0.002	33.665	-0.011	-0.011	0.000	0.000	0.000	0.000
193	X	221	LYS	1	0.804	0.901	25.218	-0.221	-0.221	0.000	0.000	0.000	0.000
194	X	222	ARG	1	0.981	0.974	31.835	-0.127	-0.127	0.000	0.000	0.000	0.000
195	X	223	THR	0	-0.021	-0.008	33.579	-0.010	-0.010	0.000	0.000	0.000	0.000
196	X	224	LEU	0	0.008	0.012	33.049	-0.009	-0.009	0.000	0.000	0.000	0.000
197	X	225	TRP	0	-0.045	-0.037	27.101	-0.018	-0.018	0.000	0.000	0.000	0.000
198	X	226	SER	0	-0.063	-0.057	33.187	-0.010	-0.010	0.000	0.000	0.000	0.000
199	X	227	GLY	0	0.048	0.016	36.273	-0.007	-0.007	0.000	0.000	0.000	0.000
200	X	228	LEU	0	-0.076	-0.033	32.809	-0.007	-0.007	0.000	0.000	0.000	0.000
201	X	229	ASP	-1	-0.814	-0.871	34.754	0.051	0.051	0.000	0.000	0.000	0.000
202	X	230	ALA	0	-0.042	0.009	37.995	-0.004	-0.004	0.000	0.000	0.000	0.000
203	X	231	ALA	0	0.013	0.007	41.299	-0.003	-0.003	0.000	0.000	0.000	0.000
204	X	232	SER	0	-0.013	-0.019	44.409	-0.002	-0.002	0.000	0.000	0.000	0.000
205	X	233	LEU	0	0.041	0.018	45.684	0.003	0.003	0.000	0.000	0.000	0.000
206	X	234	GLU	-1	-0.913	-0.966	46.934	0.043	0.043	0.000	0.000	0.000	0.000
207	X	235	GLY	0	0.033	0.017	47.137	0.002	0.002	0.000	0.000	0.000	0.000
208	X	236	HIS	0	-0.065	-0.026	39.280	0.001	0.001	0.000	0.000	0.000	0.000
209	X	237	MET	0	-0.044	-0.035	44.270	0.003	0.003	0.000	0.000	0.000	0.000
210	X	238	GLN	0	-0.082	-0.026	46.575	0.001	0.001	0.000	0.000	0.000	0.000
211	X	239	ALA	0	-0.010	0.017	42.210	0.000	0.000	0.000	0.000	0.000	0.000
212	X	240	GLU	-1	-1.004	-0.999	41.791	0.071	0.071	0.000	0.000	0.000	0.000

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