FMO DATABASE

FMODB ID: R1738

Calculation Name: 7LLZ-B-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(1r)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide

ligand 3-letter code: Y61

PDB ID: 7LLZ

Chain ID: B

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandResidueName	Y61
LigandFragmentNumber	330
LigandCharge	Y61=1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4738330.286795
FMO2-HF: Nuclear repulsion	4607711.545498
FMO2-HF: Total energy	-130618.741296
FMO2-MP2: Total energy	-130990.502327

3D Structure

Snapshot

Ligand structure

Y61

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.
-223.188	-179.764	84.100	-39.779	-87.740	0.204

Interactive mode: IFIE and PIEDA for fragment #330(B:401:Y61 )

Summations of interaction energy for fragment #330(B:401:Y61 )

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.
-223.188	-179.764	84.1	-39.779	-87.74	-0.204

Interaction energy analysis for fragmet #330(B:401:Y61 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.905

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	B	0	SER	0	0.013	-0.002	51.108	0.026	0.026	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.896	-0.937	51.910	-6.096	-6.096	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.014	0.015	48.904	-0.101	-0.101	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.845	0.914	47.974	6.391	6.391	0.000	0.000	0.000	0.000
5	B	4	THR	0	0.011	-0.004	45.777	-0.080	-0.080	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.053	-0.023	40.420	0.095	0.095	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.883	0.954	42.887	7.308	7.308	0.000	0.000	0.000	0.000
8	B	7	VAL	0	-0.026	-0.020	37.737	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.020	0.008	37.054	0.204	0.204	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.005	0.008	34.426	-0.170	-0.170	0.000	0.000	0.000	0.000
11	B	10	THR	0	0.013	0.003	30.495	0.079	0.079	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.050	0.019	28.590	-0.222	-0.222	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.735	-0.848	27.561	-10.921	-10.921	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.119	-0.063	29.145	-0.076	-0.076	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.053	-0.017	30.382	0.140	0.140	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.026	-0.021	33.336	0.615	0.615	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.048	-0.018	34.373	-0.204	-0.204	0.000	0.000	0.000	0.000
18	B	17	HIS	0	-0.017	-0.014	35.671	0.497	0.497	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.023	-0.019	38.829	-0.080	-0.080	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.002	0.011	38.410	0.255	0.255	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.020	-0.011	41.435	0.041	0.041	0.000	0.000	0.000	0.000
22	B	21	VAL	0	-0.010	0.003	38.905	-0.088	-0.088	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.774	-0.879	42.311	-6.815	-6.815	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.024	-0.019	42.300	-0.126	-0.126	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.060	-0.045	43.048	-0.060	-0.060	0.000	0.000	0.000	0.000
26	B	25	MET	0	-0.026	0.001	41.118	-0.057	-0.057	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.033	-0.046	35.766	-0.126	-0.126	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.067	0.008	33.962	0.147	0.147	0.000	0.000	0.000	0.000
29	B	28	GLY	0	0.005	0.003	33.353	-0.059	-0.059	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.058	-0.009	34.128	-0.061	-0.061	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.014	0.013	37.631	0.202	0.202	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.029	-0.005	34.359	0.091	0.091	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.025	0.035	32.699	-0.178	-0.178	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.050	-0.043	27.332	0.068	0.068	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.030	0.014	29.362	0.122	0.122	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.033	-0.022	24.395	-0.189	-0.189	0.000	0.000	0.000	0.000
37	B	36	LEU	0	-0.009	0.008	28.047	0.254	0.254	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.849	-0.917	26.443	-11.364	-11.364	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.061	0.026	23.383	-0.206	-0.206	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.045	-0.024	23.971	-0.290	-0.290	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.816	-0.886	24.968	-11.403	-11.403	0.000	0.000	0.000	0.000
42	B	41	VAL	0	-0.010	-0.017	26.829	0.225	0.225	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.008	-0.007	28.584	0.433	0.433	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.934	0.953	29.470	10.605	10.605	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.036	-0.010	31.167	0.240	0.240	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.864	0.918	34.668	7.637	7.637	0.000	0.000	0.000	0.000
47	B	46	PRO	0	-0.002	0.012	37.914	-0.086	-0.086	0.000	0.000	0.000	0.000
48	B	47	HIS	0	0.019	0.019	36.313	0.310	0.310	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.060	0.001	40.054	0.026	0.026	0.000	0.000	0.000	0.000
50	B	49	SER	0	-0.041	-0.018	37.941	0.031	0.031	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.025	0.016	34.815	-0.057	-0.057	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.754	-0.862	38.354	-7.403	-7.403	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.046	-0.026	40.554	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.886	0.957	34.686	8.500	8.500	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.028	0.008	32.216	0.235	0.235	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.059	-0.030	31.585	-0.198	-0.198	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.023	0.006	26.869	0.092	0.092	0.000	0.000	0.000	0.000
58	B	57	VAL	0	0.014	0.005	29.450	0.012	0.012	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.017	-0.009	25.544	-0.284	-0.284	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.008	0.010	27.785	0.340	0.340	0.000	0.000	0.000	0.000
61	B	60	ASN	0	0.018	0.000	30.808	-0.102	-0.102	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.791	-0.880	33.636	-8.814	-8.814	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.813	-0.927	34.032	-9.591	-9.591	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.017	-0.013	34.796	-0.023	-0.023	0.000	0.000	0.000	0.000
65	B	64	LEU	0	-0.005	0.008	32.389	-0.260	-0.260	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.743	0.853	29.816	9.544	9.544	0.000	0.000	0.000	0.000
67	B	66	VAL	0	-0.003	0.012	29.419	-0.460	-0.460	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.795	-0.894	30.301	-9.798	-9.798	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.024	-0.006	26.634	-0.320	-0.320	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.037	-0.016	24.021	-0.569	-0.569	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.885	-0.954	25.906	-10.571	-10.571	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.054	-0.050	26.036	-0.281	-0.281	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.070	-0.076	21.716	-0.648	-0.648	0.000	0.000	0.000	0.000
74	B	73	HIS	0	-0.050	-0.004	21.106	-0.937	-0.937	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.016	0.003	19.065	-0.535	-0.535	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.051	0.020	21.577	0.501	0.501	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.837	-0.876	17.743	-17.319	-17.319	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.018	-0.004	20.941	0.044	0.044	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.050	-0.035	18.672	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	79	PHE	0	-0.001	0.002	16.729	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.043	0.017	19.542	-0.378	-0.378	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.055	0.030	21.705	0.203	0.203	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.817	0.890	14.254	20.648	20.648	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.035	0.018	17.304	-0.534	-0.534	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.026	0.022	18.920	0.131	0.131	0.000	0.000	0.000	0.000
86	B	85	SER	0	-0.020	-0.026	17.646	0.297	0.297	0.000	0.000	0.000	0.000
87	B	86	ALA	0	-0.010	-0.004	15.278	0.139	0.139	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.047	0.025	16.705	0.152	0.152	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.005	-0.001	19.637	0.806	0.806	0.000	0.000	0.000	0.000
90	B	89	HIS	0	-0.017	-0.004	16.511	0.854	0.854	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.015	-0.006	15.066	0.571	0.571	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.804	0.894	17.708	11.857	11.857	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.843	0.915	20.284	13.369	13.369	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.078	-0.037	12.040	0.019	0.019	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.936	0.966	18.842	11.917	11.917	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.029	-0.014	16.520	-0.896	-0.896	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.035	-0.003	18.715	0.464	0.464	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.056	0.012	20.573	-0.481	-0.481	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.012	-0.015	19.117	0.409	0.409	0.000	0.000	0.000	0.000
100	B	99	ASN	0	0.022	0.004	19.996	0.080	0.080	0.000	0.000	0.000	0.000
101	B	100	GLY	0	0.024	0.017	22.838	-0.063	-0.063	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.016	0.004	18.318	-0.016	-0.016	0.000	0.000	0.000	0.000
103	B	102	THR	0	0.023	0.019	19.235	0.329	0.329	0.000	0.000	0.000	0.000
104	B	103	SER	0	0.004	-0.011	15.833	-1.143	-1.143	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.018	-0.017	12.516	0.447	0.447	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.884	0.944	14.649	12.622	12.622	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.039	0.041	9.135	0.409	0.409	0.000	0.000	0.000	0.000
108	B	107	ALA	0	0.023	0.009	12.293	1.310	1.310	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.852	-0.908	11.578	-18.237	-18.237	0.000	0.000	0.000	0.000
110	B	109	ASN	0	-0.037	-0.021	6.419	-0.547	-0.547	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.046	0.017	7.068	-2.884	-2.884	0.000	0.000	0.000	0.000
112	B	111	CYS	0	-0.010	0.007	6.113	-0.702	-0.702	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.049	0.025	4.245	0.351	0.570	-0.001	-0.019	-0.199	0.000
114	B	113	LEU	0	0.020	0.012	6.333	0.622	0.622	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.017	0.010	9.741	1.212	1.212	0.000	0.000	0.000	0.000
116	B	115	THR	0	-0.008	-0.002	7.885	1.378	1.378	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.025	0.030	9.984	0.791	0.791	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.006	0.002	11.581	1.087	1.087	0.000	0.000	0.000	0.000
119	B	118	LEU	0	-0.009	-0.004	13.674	1.125	1.125	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.003	-0.012	11.679	0.946	0.946	0.000	0.000	0.000	0.000
121	B	120	LEU	0	-0.021	-0.018	14.204	0.837	0.837	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.058	-0.024	16.704	1.451	1.451	0.000	0.000	0.000	0.000
123	B	122	GLN	0	-0.049	-0.003	16.044	1.376	1.376	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.063	-0.024	15.421	0.591	0.591	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.955	-0.970	19.269	-11.764	-11.764	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.006	-0.007	17.591	-0.303	-0.303	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.919	0.951	21.557	12.328	12.328	0.000	0.000	0.000	0.000
128	B	127	PHE	0	-0.008	-0.014	17.197	-0.251	-0.251	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.035	0.009	21.395	1.196	1.196	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.062	0.029	19.838	0.538	0.538	0.000	0.000	0.000	0.000
131	B	130	PRO	0	-0.011	-0.005	23.160	-0.278	-0.278	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.051	0.053	22.448	0.048	0.048	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.047	-0.028	17.615	-0.139	-0.139	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.017	0.003	21.663	0.437	0.437	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.793	-0.868	24.777	-11.423	-11.423	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.030	-0.018	21.614	0.200	0.200	0.000	0.000	0.000	0.000
137	B	136	TYR	0	0.026	0.011	20.021	0.022	0.022	0.000	0.000	0.000	0.000
138	B	137	TYR	0	-0.001	0.000	22.124	0.093	0.093	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.851	0.888	24.978	11.572	11.572	0.000	0.000	0.000	0.000
140	B	139	ALA	0	-0.003	-0.006	19.713	0.097	0.097	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.894	0.948	21.847	12.149	12.149	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.022	0.004	23.231	0.255	0.255	0.000	0.000	0.000	0.000
143	B	142	GLY	0	-0.001	-0.002	23.188	0.406	0.406	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.881	-0.894	22.991	-10.959	-10.959	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.052	0.015	18.517	-0.093	-0.093	0.000	0.000	0.000	0.000
146	B	145	ALA	0	0.012	0.024	18.884	-0.794	-0.794	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.023	0.000	18.658	-0.594	-0.594	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.061	0.039	16.947	-0.570	-0.570	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.017	-0.015	14.537	-1.108	-1.108	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.037	-0.006	14.293	-1.330	-1.330	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.008	0.002	16.228	-0.641	-0.641	0.000	0.000	0.000	0.000
152	B	151	ILE	0	-0.016	-0.004	11.445	-0.888	-0.888	0.000	0.000	0.000	0.000
153	B	152	LEU	0	-0.003	0.000	9.837	-1.385	-1.385	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.006	0.020	11.846	-1.474	-1.474	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.025	-0.043	13.979	-0.378	-0.378	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.074	-0.025	8.683	-0.954	-0.954	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.081	-0.045	8.608	-1.520	-1.520	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.861	0.950	4.251	51.306	51.481	-0.001	-0.007	-0.167	0.000
159	B	158	THR	0	-0.036	-0.016	9.027	3.345	3.345	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.034	-0.008	9.749	-1.386	-1.386	0.000	0.000	0.000	0.000
161	B	160	GLY	0	-0.005	0.012	10.263	0.303	0.303	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.880	-0.931	5.126	-37.053	-37.053	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.014	-0.010	2.255	-1.784	-0.711	2.241	-0.675	-2.638	-0.001
164	B	163	GLY	0	0.023	0.006	2.746	-9.421	-6.700	1.060	-1.453	-2.328	-0.016
165	B	164	ASP	-1	-0.729	-0.844	1.793	-91.234	-88.557	18.792	-7.969	-13.499	-0.069
166	B	165	VAL	0	0.026	0.007	3.970	1.314	1.871	0.083	0.134	-0.774	0.002
167	B	166	ARG	1	0.900	0.949	4.371	48.551	48.969	-0.001	-0.016	-0.402	0.000
168	B	167	GLU	-1	-0.837	-0.900	1.666	-106.456	-109.751	14.785	-6.850	-4.640	-0.080
169	B	168	THR	0	-0.015	-0.025	5.551	5.437	5.437	0.000	0.000	0.000	0.000
170	B	169	MET	0	-0.028	-0.016	8.447	3.302	3.302	0.000	0.000	0.000	0.000
171	B	170	SER	0	0.016	0.014	8.306	3.718	3.718	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.034	0.019	6.665	3.994	3.994	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.022	-0.016	10.871	2.488	2.488	0.000	0.000	0.000	0.000
174	B	173	PHE	0	-0.009	-0.034	12.816	1.772	1.772	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.017	0.001	11.743	2.563	2.563	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.022	0.010	14.187	2.075	2.075	0.000	0.000	0.000	0.000
177	B	176	ALA	0	-0.019	-0.016	17.703	0.955	0.955	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.021	0.005	19.720	-0.189	-0.189	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.024	-0.014	18.003	0.208	0.208	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.835	-0.909	22.046	-13.654	-13.654	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.037	-0.032	24.128	-0.068	-0.068	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.058	0.001	21.703	0.282	0.282	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.904	0.931	23.567	10.778	10.778	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.850	0.947	15.533	17.154	17.154	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.006	0.015	22.891	-0.110	-0.110	0.000	0.000	0.000	0.000
186	B	185	LEU	0	-0.002	-0.001	18.766	-0.058	-0.058	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.059	0.028	23.017	0.207	0.207	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.049	-0.031	21.288	-0.349	-0.349	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.043	0.021	23.823	0.393	0.393	0.000	0.000	0.000	0.000
190	B	189	CYS	0	0.004	0.014	25.169	-0.148	-0.148	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.980	0.990	26.862	8.454	8.454	0.000	0.000	0.000	0.000
192	B	191	THR	0	-0.016	-0.022	29.471	0.272	0.272	0.000	0.000	0.000	0.000
193	B	192	CYS	0	-0.005	-0.006	28.053	0.107	0.107	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.047	0.031	29.725	0.176	0.176	0.000	0.000	0.000	0.000
195	B	194	GLN	0	-0.013	-0.011	28.469	-0.296	-0.296	0.000	0.000	0.000	0.000
196	B	195	GLN	0	0.005	0.014	25.235	0.206	0.206	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.026	-0.001	26.152	-0.083	-0.083	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.016	0.008	21.703	0.210	0.210	0.000	0.000	0.000	0.000
199	B	198	THR	0	0.008	-0.022	24.255	0.265	0.265	0.000	0.000	0.000	0.000
200	B	199	LEU	0	-0.013	0.008	17.818	0.036	0.036	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.896	0.936	20.623	13.668	13.668	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.063	0.049	19.530	-0.694	-0.694	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.036	0.003	13.304	0.081	0.081	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.933	-0.964	15.084	-19.183	-19.183	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.045	-0.026	16.305	0.229	0.229	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.033	0.020	15.383	0.661	0.661	0.000	0.000	0.000	0.000
207	B	206	MET	0	0.015	0.019	9.654	-0.490	-0.490	0.000	0.000	0.000	0.000
208	B	207	TYR	0	-0.011	0.000	12.117	0.845	0.845	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.020	0.010	3.966	-0.643	-0.353	0.002	-0.030	-0.262	0.000
210	B	209	GLY	0	-0.028	-0.019	9.113	0.741	0.741	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.030	-0.016	9.973	1.109	1.109	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.072	0.053	7.353	-0.451	-0.451	0.000	0.000	0.000	0.000
213	B	212	SER	0	0.013	0.028	11.406	0.363	0.363	0.000	0.000	0.000	0.000
214	B	213	TYR	0	-0.008	-0.057	15.229	-0.191	-0.191	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.831	-0.915	17.394	-10.747	-10.747	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.053	-0.040	17.243	0.546	0.546	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.020	-0.009	16.562	0.146	0.146	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.868	0.963	18.935	12.287	12.287	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.854	0.933	22.441	11.096	11.096	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.026	0.011	21.367	0.370	0.370	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.054	-0.024	15.881	0.054	0.054	0.000	0.000	0.000	0.000
222	B	221	GLN	0	-0.021	-0.018	18.039	0.122	0.122	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.027	-0.010	15.584	-0.847	-0.847	0.000	0.000	0.000	0.000
224	B	223	PRO	0	0.037	0.019	15.618	0.705	0.705	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.025	-0.022	18.533	-0.170	-0.170	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.066	0.021	21.768	-0.057	-0.057	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.068	-0.036	23.968	0.143	0.143	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.044	0.035	23.619	0.371	0.371	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.913	0.949	23.581	9.115	9.115	0.000	0.000	0.000	0.000
230	B	229	GLN	0	0.017	0.010	19.316	-0.608	-0.608	0.000	0.000	0.000	0.000
231	B	230	ALA	0	-0.036	-0.007	21.196	0.458	0.458	0.000	0.000	0.000	0.000
232	B	231	THR	0	0.022	0.015	20.683	-0.333	-0.333	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.923	0.964	15.633	16.831	16.831	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.052	0.025	20.137	-0.238	-0.238	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.047	-0.014	20.260	-0.020	-0.020	0.000	0.000	0.000	0.000
236	B	235	VAL	0	-0.014	-0.012	22.745	0.419	0.419	0.000	0.000	0.000	0.000
237	B	236	GLN	0	0.056	0.023	25.398	0.306	0.306	0.000	0.000	0.000	0.000
238	B	237	GLN	0	-0.035	-0.025	20.175	-0.831	-0.831	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.796	-0.869	23.915	-10.471	-10.471	0.000	0.000	0.000	0.000
240	B	239	SER	0	-0.022	-0.037	20.038	-0.321	-0.321	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.070	0.047	21.348	0.258	0.258	0.000	0.000	0.000	0.000
242	B	241	PHE	0	-0.016	-0.010	15.614	0.088	0.088	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.035	0.004	16.185	-0.218	-0.218	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.030	0.003	7.695	0.223	0.223	0.000	0.000	0.000	0.000
245	B	244	MET	0	-0.082	-0.020	11.580	-0.480	-0.480	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.021	-0.013	6.090	0.041	0.041	0.000	0.000	0.000	0.000
247	B	246	ALA	0	0.009	-0.017	6.055	1.284	1.284	0.000	0.000	0.000	0.000
248	B	247	PRO	0	0.000	0.014	2.926	-3.838	-1.860	0.310	-0.707	-1.581	0.007
249	B	248	PRO	0	-0.012	0.005	2.695	-3.562	0.411	2.424	-1.140	-5.257	0.011
250	B	249	ALA	0	0.023	0.025	5.209	1.210	1.336	-0.001	-0.016	-0.108	0.000
251	B	250	GLN	0	-0.024	-0.018	8.041	-1.137	-1.137	0.000	0.000	0.000	0.000
252	B	251	TYR	0	-0.020	-0.029	10.360	0.308	0.308	0.000	0.000	0.000	0.000
253	B	252	GLU	-1	-0.815	-0.888	12.772	-11.076	-11.076	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.051	-0.014	12.252	-0.069	-0.069	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.922	0.945	16.303	11.751	11.751	0.000	0.000	0.000	0.000
256	B	255	HIS	0	0.010	0.000	20.103	-0.217	-0.217	0.000	0.000	0.000	0.000
257	B	256	GLY	0	0.022	0.014	21.578	0.291	0.291	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.085	-0.053	19.435	-0.052	-0.052	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.050	-0.022	14.674	-0.309	-0.309	0.000	0.000	0.000	0.000
260	B	259	THR	0	-0.015	-0.005	17.036	0.473	0.473	0.000	0.000	0.000	0.000
261	B	260	CYS	0	0.009	0.007	12.986	0.374	0.374	0.000	0.000	0.000	0.000
262	B	261	ALA	0	-0.011	-0.001	10.464	-0.348	-0.348	0.000	0.000	0.000	0.000
263	B	262	SER	0	0.007	-0.003	5.902	1.290	1.290	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.819	-0.902	6.761	-18.231	-18.231	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.017	-0.022	2.500	-11.198	-6.229	7.916	-2.805	-10.080	-0.026
266	B	265	THR	0	-0.010	0.009	5.504	1.251	1.251	0.000	0.000	0.000	0.000
267	B	266	GLY	0	0.043	0.021	4.782	-0.306	-0.144	-0.001	-0.039	-0.123	0.000
268	B	267	ASN	0	0.024	-0.008	2.501	-13.464	-8.713	3.160	-2.973	-4.937	-0.034
269	B	268	TYR	0	0.061	0.029	2.484	-20.264	-8.047	8.761	-4.612	-16.366	0.013
270	B	269	GLN	0	-0.007	-0.016	1.892	-36.628	-35.257	18.436	-6.888	-12.918	0.026
271	B	270	CYS	0	-0.060	-0.028	3.354	-3.914	-4.353	0.069	1.760	-1.389	0.003
272	B	271	GLY	0	-0.006	0.012	3.264	1.029	1.460	0.007	-0.084	-0.353	0.000
273	B	272	HIS	0	-0.023	-0.038	4.590	-2.918	-2.734	-0.001	-0.012	-0.172	0.000
274	B	273	TYR	0	-0.014	-0.029	2.410	-4.118	-2.027	1.934	-1.017	-3.008	-0.008
275	B	274	LYS	1	0.865	0.942	7.089	17.923	17.923	0.000	0.000	0.000	0.000
276	B	275	HIS	0	0.035	0.008	9.338	-0.011	-0.011	0.000	0.000	0.000	0.000
277	B	276	ILE	0	0.006	0.008	11.277	1.112	1.112	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.020	-0.029	13.903	-0.187	-0.187	0.000	0.000	0.000	0.000
279	B	278	SER	0	0.039	0.020	16.731	0.582	0.582	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.855	0.936	19.639	12.237	12.237	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.795	-0.870	23.077	-10.188	-10.188	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.015	-0.011	23.596	0.391	0.391	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.052	-0.001	18.001	-0.370	-0.370	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.032	-0.047	19.058	0.393	0.393	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.031	-0.015	14.645	-0.908	-0.908	0.000	0.000	0.000	0.000
286	B	285	ILE	0	-0.015	-0.011	15.204	0.672	0.672	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.760	-0.864	12.504	-18.208	-18.208	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.062	0.046	13.571	0.399	0.399	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.005	-0.008	14.459	0.362	0.362	0.000	0.000	0.000	0.000
290	B	289	LEU	0	-0.038	0.001	16.719	0.715	0.715	0.000	0.000	0.000	0.000
291	B	290	LEU	0	-0.004	0.006	17.793	-0.583	-0.583	0.000	0.000	0.000	0.000
292	B	291	THR	0	-0.017	-0.005	18.565	0.467	0.467	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.910	0.952	19.965	9.537	9.537	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.025	-0.029	19.751	0.155	0.155	0.000	0.000	0.000	0.000
295	B	294	SER	0	0.046	0.019	22.178	-0.160	-0.160	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.867	-0.935	20.361	-10.395	-10.395	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.027	-0.038	12.567	0.282	0.282	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.825	0.905	15.225	10.777	10.777	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.026	0.022	12.153	0.195	0.195	0.000	0.000	0.000	0.000
300	B	299	PRO	0	0.003	0.015	7.207	0.262	0.262	0.000	0.000	0.000	0.000
301	B	300	ILE	0	0.011	0.006	7.231	-1.328	-1.328	0.000	0.000	0.000	0.000
302	B	301	THR	0	-0.003	-0.014	2.471	-3.287	-2.367	1.399	-0.561	-1.757	-0.004
303	B	302	ASP	-1	-0.707	-0.828	4.846	-36.389	-36.285	-0.001	-0.004	-0.099	0.000
304	B	303	VAL	0	0.011	0.019	7.440	1.261	1.261	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.019	-0.002	9.621	-0.489	-0.489	0.000	0.000	0.000	0.000
306	B	305	TYR	0	0.021	-0.017	13.909	1.201	1.201	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.943	0.974	17.634	12.582	12.582	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.818	-0.881	20.903	-11.946	-11.946	0.000	0.000	0.000	0.000
309	B	308	ASN	0	-0.024	-0.013	23.054	0.343	0.343	0.000	0.000	0.000	0.000
310	B	309	SER	0	0.016	-0.021	26.113	-0.154	-0.154	0.000	0.000	0.000	0.000
311	B	310	TYR	0	-0.024	-0.008	24.658	0.314	0.314	0.000	0.000	0.000	0.000
312	B	311	THR	0	0.024	-0.002	26.841	-0.290	-0.290	0.000	0.000	0.000	0.000
313	B	312	THR	0	-0.027	-0.001	27.324	0.283	0.283	0.000	0.000	0.000	0.000
314	B	313	THR	0	-0.014	-0.015	29.002	0.160	0.160	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.083	-0.032	27.412	0.271	0.271	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.061	0.042	30.867	-1.127	-1.127	0.000	0.000	0.000	0.000
317	B	501	HOH	0	-0.018	-0.021	16.585	0.333	0.333	0.000	0.000	0.000	0.000
318	B	502	HOH	0	-0.043	-0.034	22.174	0.195	0.195	0.000	0.000	0.000	0.000
319	B	503	HOH	0	-0.009	-0.021	3.141	-4.028	-3.477	0.076	-0.267	-0.360	-0.001
320	B	504	HOH	0	-0.005	-0.006	2.813	-1.342	0.285	0.155	-0.911	-0.871	-0.007
321	B	505	HOH	0	0.007	0.004	15.460	-0.017	-0.017	0.000	0.000	0.000	0.000
322	B	506	HOH	0	0.002	-0.008	9.079	0.631	0.631	0.000	0.000	0.000	0.000
323	B	507	HOH	0	-0.039	-0.035	3.044	-2.656	-1.974	0.124	-0.369	-0.438	-0.002
324	B	508	HOH	0	-0.017	-0.013	16.448	0.344	0.344	0.000	0.000	0.000	0.000
325	B	509	HOH	0	-0.017	-0.022	15.009	0.125	0.125	0.000	0.000	0.000	0.000
326	B	510	HOH	0	-0.033	-0.023	24.813	0.095	0.095	0.000	0.000	0.000	0.000
327	B	511	HOH	0	-0.014	-0.018	8.826	-0.408	-0.408	0.000	0.000	0.000	0.000
328	B	512	HOH	0	-0.019	-0.031	11.564	-0.371	-0.371	0.000	0.000	0.000	0.000
329	B	513	HOH	0	-0.055	-0.049	2.498	-5.809	-2.918	2.373	-2.249	-3.014	-0.018

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Interactive mode: IFIE and PIEDA for fragment #330(B:401:Y61 )