FMO DATABASE

FMODB ID: GQ3K1

Calculation Name: 7LBS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[(azetidin-3-yl)amino]-2-methyl-n-[(1r)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide | boric acid

Ligand 3-letter code: XR8 | BO3

Ligand of Interest (LOI): XR8

Structure Source: PDB

PDB ID: 7LBS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandResidueName	XR8
LigandFragmentNumber	329
LigandCharge	XR8=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4757687.477454
FMO2-HF: Nuclear repulsion	4627141.659949
FMO2-HF: Total energy	-130545.817505
FMO2-MP2: Total energy	-130917.559059

3D Structure Molmil

Snapshot

Ligand structure

XR8

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.
-228.725	-188.086	102.814	-44.515	-98.943	0.273

Interactive mode: IFIE and PIEDA for fragment #329(A:401:XR8 )

Summations of interaction energy for fragment #329(A:401:XR8 )

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.
-228.725	-188.086	102.814	-44.515	-98.943	-0.273

Interaction energy analysis for fragmet #329(A:401:XR8 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.725 / q_NPA : 1.890

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].
1	A	0	SER	0	0.004	-0.004	50.781	-0.058	-0.058	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.888	-0.924	51.432	-11.091	-11.091	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.022	0.009	48.539	-0.172	-0.172	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.848	0.912	47.215	11.615	11.615	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.035	-0.033	45.233	-0.149	-0.149	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.002	0.012	39.858	0.118	0.118	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.918	0.958	42.961	12.364	12.364	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.011	0.007	37.261	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.020	0.016	36.486	0.302	0.302	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.016	-0.007	34.009	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.026	0.006	30.395	0.100	0.100	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.035	0.010	27.488	-0.383	-0.383	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.730	-0.838	26.722	-18.922	-18.922	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.105	-0.052	28.367	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.057	-0.024	29.665	0.177	0.177	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.036	-0.029	32.642	0.972	0.972	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.041	-0.009	33.713	-0.304	-0.304	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.023	-0.019	34.496	0.827	0.827	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.046	-0.021	38.331	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.008	0.002	38.061	0.403	0.403	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.027	-0.016	41.019	0.074	0.074	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.002	0.007	38.276	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.785	-0.884	41.693	-12.390	-12.390	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.028	-0.017	42.018	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.028	-0.025	42.378	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	25	MET	0	-0.060	-0.013	40.494	-0.207	-0.207	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.033	-0.032	35.000	0.007	0.007	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.064	0.007	33.300	0.266	0.266	0.000	0.000	0.000	0.000
29	A	28	GLY	0	0.026	-0.007	32.725	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.103	-0.045	33.446	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.011	-0.008	36.879	0.357	0.357	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.022	0.007	33.904	0.168	0.168	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.042	0.045	31.969	-0.339	-0.339	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.042	-0.052	26.838	0.103	0.103	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.023	0.020	28.907	0.253	0.253	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.039	-0.022	23.908	-0.360	-0.360	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.028	0.026	27.686	0.314	0.314	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.900	-0.953	26.692	-19.094	-19.094	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.036	0.005	23.075	-0.582	-0.582	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.084	-0.030	22.998	-0.695	-0.695	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.831	-0.905	24.643	-19.605	-19.605	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.001	-0.007	26.434	0.331	0.331	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.019	0.005	27.962	0.687	0.687	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.905	0.956	28.405	19.065	19.065	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.023	-0.002	30.785	0.296	0.296	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.884	0.931	34.142	13.972	13.972	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.001	0.013	37.558	-0.158	-0.158	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.033	0.023	37.954	0.413	0.413	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.054	-0.001	39.999	0.076	0.076	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.032	-0.009	37.955	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.024	0.011	34.654	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.801	-0.877	37.949	-13.149	-13.149	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.038	-0.026	40.241	0.029	0.029	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.844	0.931	34.511	15.123	15.123	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.022	0.007	31.753	0.403	0.403	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.045	-0.019	31.131	-0.376	-0.376	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.044	0.012	26.136	0.299	0.299	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.003	-0.001	29.048	0.020	0.020	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.019	-0.002	24.612	-0.521	-0.521	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.001	0.001	26.772	0.582	0.582	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.055	-0.028	29.634	0.121	0.121	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.800	-0.897	32.465	-15.564	-15.564	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.811	-0.918	33.102	-16.425	-16.425	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.006	-0.004	33.459	-0.162	-0.162	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.011	0.016	30.896	-0.446	-0.446	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.756	0.866	28.854	16.365	16.365	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.004	0.015	28.414	-0.698	-0.698	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.767	-0.889	29.099	-17.168	-17.168	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.025	-0.008	25.638	-0.539	-0.539	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.035	-0.006	23.081	-0.804	-0.804	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.908	-0.955	24.983	-18.282	-18.282	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.043	-0.049	25.084	-0.571	-0.571	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.067	-0.081	20.786	-1.108	-1.108	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.009	0.020	20.362	-2.070	-2.070	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.015	-0.003	18.061	-0.396	-0.396	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.046	0.019	20.651	0.582	0.582	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.848	-0.888	17.142	-27.581	-27.581	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.019	-0.002	20.288	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.054	-0.040	17.591	-0.162	-0.162	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.004	0.000	15.804	-0.463	-0.463	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.021	0.016	18.524	-0.498	-0.498	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.040	0.021	21.314	0.147	0.147	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.829	0.890	13.806	32.202	32.202	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.024	0.004	16.846	-0.947	-0.947	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.025	0.020	18.607	0.203	0.203	0.000	0.000	0.000	0.000
86	A	85	SER	0	0.001	-0.005	17.469	0.185	0.185	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.001	0.001	14.996	0.013	0.013	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.040	0.019	16.591	0.113	0.113	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.016	-0.008	19.495	1.176	1.176	0.000	0.000	0.000	0.000
90	A	89	HIS	0	0.004	-0.014	16.395	1.014	1.014	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.010	0.004	14.995	0.803	0.803	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.869	0.951	17.572	21.438	21.438	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.880	0.942	20.128	22.769	22.769	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.052	-0.032	12.016	0.055	0.055	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.935	0.964	18.785	22.712	22.712	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.011	-0.023	16.467	-1.611	-1.611	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.024	0.003	18.923	0.742	0.742	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.073	0.014	20.741	-1.117	-1.117	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.004	-0.002	19.080	0.581	0.581	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.015	0.010	21.178	-0.972	-0.972	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.002	-0.006	23.350	-0.071	-0.071	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.015	0.006	18.654	0.232	0.232	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.018	0.017	19.226	0.225	0.225	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.012	0.004	15.961	-1.776	-1.776	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.011	-0.005	12.564	1.111	1.111	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.907	0.953	14.791	23.315	23.315	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.018	0.018	9.242	1.016	1.016	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.000	-0.010	12.715	1.822	1.822	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.827	-0.895	11.949	-31.918	-31.918	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.034	-0.020	6.672	-1.747	-1.747	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.004	-0.009	7.353	-4.166	-4.166	0.000	0.000	0.000	0.000
112	A	111	CYS	0	0.006	0.017	6.220	-0.985	-0.985	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.050	0.009	4.200	0.128	0.376	-0.001	-0.020	-0.228	0.000
114	A	113	LEU	0	0.016	0.015	6.294	1.014	1.014	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.035	0.009	9.731	1.659	1.659	0.000	0.000	0.000	0.000
116	A	115	THR	0	-0.018	-0.002	8.255	1.622	1.622	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.051	0.039	9.778	1.658	1.658	0.000	0.000	0.000	0.000
118	A	117	LEU	0	0.012	0.011	11.453	1.698	1.698	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.002	-0.006	13.546	1.759	1.759	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.032	-0.023	12.032	0.866	0.866	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.007	-0.004	14.386	1.573	1.573	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.063	-0.015	16.719	2.518	2.518	0.000	0.000	0.000	0.000
123	A	122	GLN	0	-0.050	-0.016	16.425	1.758	1.758	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.075	-0.034	15.249	0.708	0.708	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.881	-0.937	19.343	-21.618	-21.618	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.017	-0.009	17.033	-0.350	-0.350	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.907	0.960	21.112	21.778	21.778	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.036	0.015	16.917	-0.660	-0.660	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.036	0.013	20.646	1.602	1.602	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.042	0.028	19.187	0.782	0.782	0.000	0.000	0.000	0.000
131	A	130	PRO	0	0.035	0.018	22.516	-0.548	-0.548	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.035	0.043	21.687	-0.168	-0.168	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.050	-0.031	16.911	-0.430	-0.430	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.065	-0.032	20.940	0.246	0.246	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.800	-0.878	24.115	-20.124	-20.124	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.041	-0.018	21.439	0.239	0.239	0.000	0.000	0.000	0.000
137	A	136	TYR	0	-0.013	-0.021	19.860	0.408	0.408	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.028	-0.014	22.043	-0.155	-0.155	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.888	0.917	25.061	20.334	20.334	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.005	-0.006	19.764	0.022	0.022	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.913	0.955	21.906	22.101	22.101	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.050	-0.009	23.451	0.273	0.273	0.000	0.000	0.000	0.000
143	A	142	GLY	0	0.034	0.013	22.951	0.500	0.500	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.910	-0.917	22.814	-20.226	-20.226	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.028	0.007	18.354	-0.143	-0.143	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.004	0.024	18.774	-1.143	-1.143	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.046	0.007	18.561	-1.212	-1.212	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.059	0.041	16.699	-0.968	-0.968	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.014	-0.013	14.467	-1.512	-1.512	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.034	-0.004	14.157	-1.932	-1.932	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.017	0.011	15.823	-0.889	-0.889	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.018	0.000	11.226	-1.286	-1.286	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.000	0.002	9.566	-2.073	-2.073	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.021	0.026	11.595	-1.840	-1.840	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.035	-0.047	13.129	-0.433	-0.433	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.100	-0.037	7.759	-1.630	-1.630	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.060	-0.029	7.751	-3.370	-3.370	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.869	0.953	3.599	72.122	72.447	0.000	-0.061	-0.264	0.000
159	A	158	THR	0	-0.025	-0.017	8.744	4.722	4.722	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.014	-0.012	9.583	-1.999	-1.999	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.016	0.013	10.302	1.038	1.038	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.875	-0.907	5.067	-54.156	-54.156	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.028	-0.016	2.199	-2.306	-1.371	3.021	-0.945	-3.011	-0.003
164	A	163	GLY	0	0.017	-0.001	2.506	-10.039	-7.639	2.788	-1.968	-3.220	-0.020
165	A	164	ASP	-1	-0.808	-0.877	1.763	-112.177	-112.853	22.718	-7.535	-14.507	-0.072
166	A	165	VAL	0	0.018	0.007	3.853	3.620	4.249	0.104	0.229	-0.962	0.002
167	A	166	ARG	1	0.968	0.977	4.601	68.964	69.339	-0.001	-0.012	-0.363	0.000
168	A	167	GLU	-1	-0.805	-0.881	1.865	-143.711	-147.232	19.941	-8.440	-7.979	-0.112
169	A	168	THR	0	-0.006	-0.014	5.072	5.405	5.530	-0.001	-0.004	-0.120	0.000
170	A	169	MET	0	-0.033	-0.016	7.968	4.574	4.574	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.004	-0.016	7.751	4.388	4.388	0.000	0.000	0.000	0.000
172	A	171	TYR	0	0.023	0.000	6.050	4.615	4.615	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.011	-0.011	10.378	3.343	3.343	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.018	-0.034	13.014	2.256	2.256	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.025	-0.004	11.026	3.330	3.330	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.034	0.004	13.697	2.898	2.898	0.000	0.000	0.000	0.000
177	A	176	ALA	0	0.022	0.003	17.265	1.034	1.034	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.068	-0.026	19.374	0.290	0.290	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.014	-0.017	17.390	0.053	0.053	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.845	-0.916	21.295	-23.951	-23.951	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.040	-0.025	23.220	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.010	0.007	21.550	0.318	0.318	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.863	0.920	23.203	20.118	20.118	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.851	0.955	15.258	30.509	30.509	0.000	0.000	0.000	0.000
185	A	184	VAL	0	0.013	0.021	22.608	0.043	0.043	0.000	0.000	0.000	0.000
186	A	185	LEU	0	-0.007	-0.004	18.928	-0.357	-0.357	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.030	0.018	23.376	0.618	0.618	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.004	-0.003	21.426	-0.934	-0.934	0.000	0.000	0.000	0.000
189	A	188	VAL	0	-0.007	-0.005	23.996	0.821	0.821	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.045	-0.026	25.278	-0.496	-0.496	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.946	0.973	26.876	19.830	19.830	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.039	0.013	29.494	0.204	0.204	0.000	0.000	0.000	0.000
193	A	192	CYS	0	0.010	-0.005	26.530	0.339	0.339	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.078	0.057	29.635	0.412	0.412	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.031	-0.034	28.329	-0.673	-0.673	0.000	0.000	0.000	0.000
196	A	195	GLN	0	0.032	0.028	25.550	0.683	0.683	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.000	-0.006	25.733	-0.644	-0.644	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.021	-0.019	21.598	0.134	0.134	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.019	0.004	24.311	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.028	-0.010	17.942	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.891	0.935	20.783	23.099	23.099	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.068	0.047	19.135	-0.839	-0.839	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.036	0.008	12.700	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.920	-0.962	14.598	-32.344	-32.344	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.036	-0.018	16.010	-0.136	-0.136	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.005	0.002	15.374	0.779	0.779	0.000	0.000	0.000	0.000
207	A	206	MET	0	0.005	0.017	9.223	-1.053	-1.053	0.000	0.000	0.000	0.000
208	A	207	TYR	0	-0.030	-0.018	11.956	1.521	1.521	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.030	0.002	4.312	-1.583	-1.338	0.000	-0.015	-0.230	0.000
210	A	209	GLY	0	-0.037	-0.033	9.232	1.571	1.571	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.036	-0.029	10.049	0.959	0.959	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.060	0.050	7.418	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.004	0.030	11.478	1.592	1.592	0.000	0.000	0.000	0.000
214	A	213	TYR	0	0.005	-0.049	15.299	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.834	-0.914	17.294	-22.782	-22.782	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.033	-0.033	17.190	0.917	0.917	0.000	0.000	0.000	0.000
217	A	216	PHE	0	-0.015	-0.005	16.750	0.566	0.566	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.871	0.955	18.703	24.607	24.607	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.849	0.927	22.077	23.959	23.959	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.014	-0.003	21.519	0.905	0.905	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.076	-0.036	16.141	-0.382	-0.382	0.000	0.000	0.000	0.000
222	A	221	GLN	0	0.032	0.020	18.106	0.988	0.988	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.000	0.002	15.359	-1.818	-1.818	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.001	0.000	15.657	1.445	1.445	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.004	0.007	18.584	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.066	0.018	21.711	-0.049	-0.049	0.000	0.000	0.000	0.000
227	A	226	CYS	0	-0.049	-0.007	23.546	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.055	0.042	23.097	0.543	0.543	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.916	0.958	23.586	20.064	20.064	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.001	-0.019	17.850	-0.386	-0.386	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.029	-0.012	21.061	1.109	1.109	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.022	-0.020	20.914	-0.703	-0.703	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.944	0.991	16.252	31.372	31.372	0.000	0.000	0.000	0.000
234	A	233	TYR	0	0.066	0.048	20.541	-0.548	-0.548	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.044	-0.008	20.059	0.162	0.162	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.015	-0.023	22.571	0.643	0.643	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.032	0.000	24.914	0.571	0.571	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.011	-0.002	19.878	-1.472	-1.472	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.766	-0.858	23.540	-19.630	-19.630	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.026	-0.026	19.989	-0.386	-0.386	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.058	0.030	21.576	0.313	0.313	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.020	-0.004	15.710	0.123	0.123	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.031	0.015	16.354	-0.095	-0.095	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.021	-0.001	7.873	0.127	0.127	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.098	-0.028	11.462	0.106	0.106	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.033	-0.018	5.957	-0.319	-0.319	0.000	0.000	0.000	0.000
247	A	246	ALA	0	0.020	0.004	6.125	2.555	2.555	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.003	0.010	3.195	-4.909	-3.220	0.138	-0.511	-1.316	0.005
249	A	248	PRO	0	-0.007	0.007	2.494	-3.801	0.984	3.361	-1.549	-6.597	0.007
250	A	249	ALA	0	0.011	0.012	2.783	-10.446	-8.306	0.409	-1.362	-1.187	-0.017
251	A	250	GLN	0	-0.021	-0.011	4.322	-1.217	-1.068	-0.001	-0.005	-0.143	0.000
252	A	251	TYR	0	0.026	0.010	6.798	2.154	2.154	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.823	-0.906	9.787	-28.108	-28.108	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.045	-0.007	12.349	0.754	0.754	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.952	0.972	15.401	27.038	27.038	0.000	0.000	0.000	0.000
256	A	255	HIS	0	0.011	-0.004	19.103	-0.494	-0.494	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.017	0.016	21.535	0.623	0.623	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.081	-0.046	19.410	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	258	PHE	0	-0.046	-0.019	14.992	-0.583	-0.583	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.006	-0.005	17.117	0.999	0.999	0.000	0.000	0.000	0.000
261	A	260	CYS	0	0.015	0.015	13.000	0.795	0.795	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.000	0.006	10.762	-0.364	-0.364	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.047	0.031	6.211	2.600	2.600	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.768	-0.854	7.050	-47.458	-47.458	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.030	-0.032	2.505	-7.124	-1.593	5.563	-2.616	-8.478	-0.026
266	A	265	THR	0	-0.054	-0.035	3.891	-7.260	-6.684	0.002	-0.096	-0.482	0.000
267	A	266	GLY	0	0.069	0.033	2.971	5.547	6.323	0.026	-0.260	-0.541	-0.001
268	A	267	ASN	0	0.028	-0.012	2.169	-43.134	-37.987	8.259	-5.390	-8.016	-0.067
269	A	268	TYR	0	0.048	0.023	2.433	-14.598	-3.151	9.259	-4.054	-16.652	0.001
270	A	269	GLN	0	-0.003	-0.018	1.865	-21.632	-21.234	17.917	-5.643	-12.672	0.043
271	A	270	CYS	0	-0.054	-0.022	3.269	-2.546	-2.586	0.072	1.188	-1.220	0.003
272	A	271	GLY	0	-0.010	0.007	3.315	1.013	1.448	0.006	-0.078	-0.364	0.000
273	A	272	HIS	0	-0.007	-0.021	4.805	0.092	0.235	-0.001	-0.006	-0.136	0.000
274	A	273	TYR	0	0.015	-0.003	2.276	-7.463	-5.104	2.005	-1.234	-3.130	-0.010
275	A	274	LYS	1	0.838	0.940	7.301	45.784	45.784	0.000	0.000	0.000	0.000
276	A	275	HIS	0	0.047	0.018	9.745	-0.399	-0.399	0.000	0.000	0.000	0.000
277	A	276	ILE	0	-0.010	0.002	11.870	1.705	1.705	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.019	-0.039	14.443	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.025	0.002	17.073	0.722	0.722	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.833	0.919	19.791	24.899	24.899	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.798	-0.878	23.272	-21.261	-21.261	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.031	-0.016	22.632	0.462	0.462	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.072	-0.013	17.038	-0.405	-0.405	0.000	0.000	0.000	0.000
284	A	283	TYR	0	-0.046	-0.065	19.368	0.653	0.653	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.058	-0.012	13.585	-1.565	-1.565	0.000	0.000	0.000	0.000
286	A	285	ILE	0	0.010	-0.006	15.752	1.319	1.319	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.799	-0.882	12.688	-38.945	-38.945	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.079	0.039	12.907	1.355	1.355	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.045	-0.025	14.264	0.721	0.721	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.036	-0.008	16.910	1.514	1.514	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.008	-0.009	18.066	-0.747	-0.747	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.026	-0.005	17.264	0.683	0.683	0.000	0.000	0.000	0.000
293	A	292	LYS	1	0.959	0.982	19.510	20.454	20.454	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.022	-0.023	17.097	0.235	0.235	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.060	0.028	19.795	-0.119	-0.119	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.840	-0.926	17.221	-25.525	-25.525	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.019	-0.027	10.353	0.992	0.992	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.825	0.900	11.457	26.897	26.897	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.022	0.021	7.785	0.652	0.652	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.016	0.001	3.143	-0.099	0.470	0.083	-0.117	-0.535	0.000
301	A	300	ILE	0	0.015	0.006	5.064	-0.330	-0.243	-0.001	-0.003	-0.084	0.000
302	A	301	THR	0	-0.058	-0.040	2.584	-4.599	-3.420	1.137	-0.609	-1.708	-0.006
303	A	302	ASP	-1	-0.722	-0.843	4.861	-58.447	-58.346	-0.001	-0.005	-0.095	0.000
304	A	303	VAL	0	0.012	0.008	7.364	1.299	1.299	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.008	-0.007	9.612	0.065	0.065	0.000	0.000	0.000	0.000
306	A	305	TYR	0	0.010	-0.030	13.882	1.494	1.494	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.931	0.964	17.586	24.348	24.348	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.809	-0.871	20.659	-23.295	-23.295	0.000	0.000	0.000	0.000
309	A	308	ASN	0	-0.033	-0.019	23.069	0.690	0.690	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.006	-0.024	25.689	-0.258	-0.258	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.009	-0.005	24.463	0.376	0.376	0.000	0.000	0.000	0.000
312	A	311	THR	0	0.031	0.003	26.804	-0.256	-0.256	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.051	-0.012	27.045	0.319	0.319	0.000	0.000	0.000	0.000
314	A	313	THR	0	0.029	0.002	28.738	0.288	0.288	0.000	0.000	0.000	0.000
315	A	314	ILE	0	-0.100	-0.037	27.112	0.393	0.393	0.000	0.000	0.000	0.000
316	A	315	LYS	0	0.014	0.017	30.284	1.388	1.388	0.000	0.000	0.000	0.000
317	A	501	HOH	0	-0.017	-0.027	2.169	3.039	3.875	5.635	-2.683	-3.788	0.005
318	A	502	HOH	0	-0.036	-0.037	3.632	1.503	1.805	0.010	-0.112	-0.201	0.000
319	A	503	HOH	0	0.000	-0.018	2.684	-3.487	-2.542	0.367	-0.599	-0.714	-0.005
320	A	504	HOH	0	0.005	-0.007	9.360	0.816	0.816	0.000	0.000	0.000	0.000
321	A	505	HOH	0	-0.041	-0.033	8.462	0.636	0.636	0.000	0.000	0.000	0.000
322	A	506	HOH	0	-0.032	-0.027	18.256	-0.511	-0.511	0.000	0.000	0.000	0.000
323	A	507	HOH	0	0.020	0.025	7.248	0.779	0.779	0.000	0.000	0.000	0.000
324	A	508	HOH	0	-0.003	-0.008	23.209	-0.090	-0.090	0.000	0.000	0.000	0.000
325	A	509	HOH	0	-0.049	-0.048	10.186	0.350	0.350	0.000	0.000	0.000	0.000
326	A	510	HOH	0	-0.043	-0.029	21.875	0.077	0.077	0.000	0.000	0.000	0.000
327	A	511	HOH	0	0.045	0.025	23.261	-0.250	-0.250	0.000	0.000	0.000	0.000
328	A	512	HOH	0	-0.029	-0.013	13.080	0.420	0.420	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #329(A:401:XR8 )