FMO DATABASE

FMODB ID: 4N1MN

Calculation Name: 7LLZ-A-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: 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

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	-4739604.3606
FMO2-HF: Nuclear repulsion	4608985.444368
FMO2-HF: Total energy	-130618.916233
FMO2-MP2: Total energy	-130990.660236

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.
-216.933	-178.103	87.171	-40.475	-85.525	0.209

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

Summations of interaction energy for fragment #330(A: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.
-216.933	-178.103	87.171	-40.475	-85.525	-0.209

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.790 / q_NPA : 0.899

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	-0.005	-0.005	51.482	0.037	0.037	0.000	0.000	0.000	0.000
2	A	1	GLU	-1	-0.866	-0.917	51.789	-6.163	-6.163	0.000	0.000	0.000	0.000
3	A	2	VAL	0	0.013	0.002	48.509	-0.100	-0.100	0.000	0.000	0.000	0.000
4	A	3	ARG	1	0.846	0.908	46.906	6.590	6.590	0.000	0.000	0.000	0.000
5	A	4	THR	0	0.012	-0.002	45.663	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.071	-0.027	40.236	0.088	0.088	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.889	0.953	42.677	7.383	7.383	0.000	0.000	0.000	0.000
8	A	7	VAL	0	-0.027	-0.015	37.570	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	8	PHE	0	0.005	0.010	36.537	0.192	0.192	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.024	0.001	34.003	-0.214	-0.214	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.049	0.020	30.081	0.051	0.051	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.041	0.014	28.076	-0.222	-0.222	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.736	-0.858	27.072	-11.260	-11.260	0.000	0.000	0.000	0.000
14	A	13	ASN	0	-0.096	-0.051	28.642	0.026	0.026	0.000	0.000	0.000	0.000
15	A	14	ILE	0	-0.053	-0.016	30.128	0.146	0.146	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.029	-0.019	32.875	0.650	0.650	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.044	-0.015	33.906	-0.221	-0.221	0.000	0.000	0.000	0.000
18	A	17	HIS	0	-0.025	-0.023	35.027	0.493	0.493	0.000	0.000	0.000	0.000
19	A	18	THR	0	-0.022	-0.029	38.438	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.002	0.019	38.083	0.247	0.247	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.017	-0.016	41.157	0.053	0.053	0.000	0.000	0.000	0.000
22	A	21	VAL	0	-0.014	0.004	38.646	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.744	-0.862	42.076	-6.830	-6.830	0.000	0.000	0.000	0.000
24	A	23	MET	0	-0.068	-0.039	42.330	-0.104	-0.104	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.084	-0.057	43.204	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.010	0.013	40.922	-0.074	-0.074	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.046	-0.050	35.235	0.006	0.006	0.000	0.000	0.000	0.000
28	A	27	TYR	0	0.059	0.004	33.828	0.114	0.114	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.017	-0.034	33.092	-0.039	-0.039	0.000	0.000	0.000	0.000
30	A	29	GLN	0	-0.069	-0.017	33.948	0.014	0.014	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.002	0.013	37.342	0.235	0.235	0.000	0.000	0.000	0.000
32	A	31	PHE	0	0.032	0.001	34.170	0.086	0.086	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.042	0.035	32.478	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	33	PRO	0	-0.063	-0.056	27.337	0.070	0.070	0.000	0.000	0.000	0.000
35	A	34	THR	0	0.019	0.020	29.377	0.072	0.072	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.019	-0.020	23.512	-0.123	-0.123	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.015	0.020	27.982	0.239	0.239	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.814	-0.901	26.632	-11.498	-11.498	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.066	0.025	23.206	-0.293	-0.293	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.068	-0.021	23.539	-0.361	-0.361	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.776	-0.856	25.272	-11.066	-11.066	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.016	0.001	26.959	0.230	0.230	0.000	0.000	0.000	0.000
43	A	42	THR	0	0.001	-0.007	28.727	0.382	0.382	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.880	0.934	27.422	11.291	11.291	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.035	-0.011	31.521	0.260	0.260	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.897	0.953	34.915	7.468	7.468	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.028	0.020	38.053	-0.086	-0.086	0.000	0.000	0.000	0.000
48	A	47	HIS	0	-0.053	-0.025	36.648	0.059	0.059	0.000	0.000	0.000	0.000
49	A	48	ASN	0	0.085	0.021	40.129	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.010	-0.008	38.307	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	50	HIS	0	0.043	0.042	35.273	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.738	-0.853	38.484	-7.471	-7.471	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.058	-0.032	40.492	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.844	0.920	34.579	8.347	8.347	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.028	0.012	31.979	0.242	0.242	0.000	0.000	0.000	0.000
56	A	55	PHE	0	-0.052	-0.032	31.451	-0.245	-0.245	0.000	0.000	0.000	0.000
57	A	56	TYR	0	0.025	0.000	26.440	0.050	0.050	0.000	0.000	0.000	0.000
58	A	57	VAL	0	0.006	0.002	29.323	0.045	0.045	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.007	-0.009	25.023	-0.355	-0.355	0.000	0.000	0.000	0.000
60	A	59	PRO	0	0.021	0.010	27.118	0.335	0.335	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.003	-0.008	30.083	-0.162	-0.162	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.811	-0.906	32.773	-9.008	-9.008	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.804	-0.912	33.304	-9.816	-9.816	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.008	-0.009	33.602	-0.127	-0.127	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.015	0.017	31.595	-0.287	-0.287	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.753	0.870	29.068	9.792	9.792	0.000	0.000	0.000	0.000
67	A	66	VAL	0	0.006	0.014	28.686	-0.482	-0.482	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.784	-0.885	29.839	-10.015	-10.015	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.041	-0.022	25.983	-0.354	-0.354	0.000	0.000	0.000	0.000
70	A	69	PHE	0	-0.038	-0.019	23.319	-0.638	-0.638	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.903	-0.956	25.161	-10.938	-10.938	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.045	-0.039	25.623	-0.444	-0.444	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.071	-0.070	21.025	-0.632	-0.632	0.000	0.000	0.000	0.000
74	A	73	HIS	0	-0.038	0.005	20.554	-1.012	-1.012	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.004	-0.014	18.375	-0.792	-0.792	0.000	0.000	0.000	0.000
76	A	75	THR	0	0.046	0.024	20.831	0.592	0.592	0.000	0.000	0.000	0.000
77	A	76	ASP	-1	-0.818	-0.858	17.193	-18.037	-18.037	0.000	0.000	0.000	0.000
78	A	77	PRO	0	0.021	0.006	20.191	0.139	0.139	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.059	-0.050	18.158	0.014	0.014	0.000	0.000	0.000	0.000
80	A	79	PHE	0	0.002	0.003	16.416	-0.195	-0.195	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.057	0.029	19.238	-0.414	-0.414	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.045	0.031	21.314	0.016	0.016	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.789	0.887	14.006	20.930	20.930	0.000	0.000	0.000	0.000
84	A	83	TYR	0	0.044	0.014	17.175	-0.486	-0.486	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.050	-0.003	18.691	0.300	0.300	0.000	0.000	0.000	0.000
86	A	85	SER	0	-0.027	-0.039	17.641	0.396	0.396	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.006	0.003	15.233	0.153	0.153	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.035	0.021	16.731	0.190	0.190	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.017	-0.011	19.730	0.747	0.747	0.000	0.000	0.000	0.000
90	A	89	HIS	0	0.021	0.001	16.545	0.897	0.897	0.000	0.000	0.000	0.000
91	A	90	THR	0	0.013	-0.012	15.263	0.510	0.510	0.000	0.000	0.000	0.000
92	A	91	LYS	1	0.785	0.884	17.886	12.050	12.050	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.841	0.933	20.256	13.259	13.259	0.000	0.000	0.000	0.000
94	A	93	TRP	0	-0.063	-0.034	12.083	0.278	0.278	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.881	0.941	19.035	12.422	12.422	0.000	0.000	0.000	0.000
96	A	95	TYR	0	0.043	-0.008	16.751	-0.913	-0.913	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.023	0.003	19.036	0.459	0.459	0.000	0.000	0.000	0.000
98	A	97	GLN	0	0.067	0.017	20.935	-0.520	-0.520	0.000	0.000	0.000	0.000
99	A	98	VAL	0	-0.014	-0.017	19.555	0.458	0.458	0.000	0.000	0.000	0.000
100	A	99	ASN	0	0.009	0.005	21.375	-0.608	-0.608	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.030	0.010	23.480	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.012	0.019	18.728	0.063	0.063	0.000	0.000	0.000	0.000
103	A	102	THR	0	0.009	0.003	19.342	0.348	0.348	0.000	0.000	0.000	0.000
104	A	103	SER	0	0.022	-0.004	15.980	-1.187	-1.187	0.000	0.000	0.000	0.000
105	A	104	ILE	0	-0.017	-0.014	12.784	0.420	0.420	0.000	0.000	0.000	0.000
106	A	105	LYS	1	0.927	0.976	14.971	12.742	12.742	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.031	0.021	9.485	0.361	0.361	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.012	-0.020	12.739	1.179	1.179	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.847	-0.910	12.055	-17.882	-17.882	0.000	0.000	0.000	0.000
110	A	109	ASN	0	-0.021	-0.014	6.717	-0.871	-0.871	0.000	0.000	0.000	0.000
111	A	110	ASN	0	0.063	0.036	7.311	-2.791	-2.791	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.006	0.014	6.555	-0.717	-0.717	0.000	0.000	0.000	0.000
113	A	112	TYR	0	0.026	0.004	4.546	-0.245	-0.052	-0.001	-0.013	-0.180	0.000
114	A	113	LEU	0	0.020	0.018	6.659	0.276	0.276	0.000	0.000	0.000	0.000
115	A	114	ALA	0	0.008	-0.001	9.904	1.009	1.009	0.000	0.000	0.000	0.000
116	A	115	THR	0	0.007	-0.001	8.304	1.253	1.253	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.024	0.021	10.043	0.804	0.804	0.000	0.000	0.000	0.000
118	A	117	LEU	0	-0.013	-0.013	11.677	1.080	1.080	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.019	-0.005	14.018	1.220	1.220	0.000	0.000	0.000	0.000
120	A	119	THR	0	0.002	-0.011	11.972	0.913	0.913	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.013	-0.010	14.459	0.986	0.986	0.000	0.000	0.000	0.000
122	A	121	GLN	0	-0.059	-0.027	16.848	1.499	1.499	0.000	0.000	0.000	0.000
123	A	122	GLN	0	0.005	0.030	17.242	0.469	0.469	0.000	0.000	0.000	0.000
124	A	123	ILE	0	-0.086	-0.036	15.312	0.640	0.640	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.952	-0.970	19.273	-12.153	-12.153	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.003	-0.008	17.553	-0.439	-0.439	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.905	0.955	21.557	12.772	12.772	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.013	-0.008	16.898	-0.435	-0.435	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.011	-0.006	21.143	1.266	1.266	0.000	0.000	0.000	0.000
130	A	129	PRO	0	0.058	0.030	19.386	0.556	0.556	0.000	0.000	0.000	0.000
131	A	130	PRO	0	-0.017	-0.007	22.721	-0.212	-0.212	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.056	0.051	22.079	0.074	0.074	0.000	0.000	0.000	0.000
133	A	132	LEU	0	-0.058	-0.039	17.236	-0.153	-0.153	0.000	0.000	0.000	0.000
134	A	133	GLN	0	-0.010	0.005	21.428	0.127	0.127	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.795	-0.869	24.540	-11.748	-11.748	0.000	0.000	0.000	0.000
136	A	135	ALA	0	-0.034	-0.021	21.341	0.206	0.206	0.000	0.000	0.000	0.000
137	A	136	TYR	0	0.001	-0.001	19.719	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	137	TYR	0	-0.008	-0.006	22.182	0.102	0.102	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.835	0.898	24.771	12.100	12.100	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.017	0.000	19.941	0.148	0.148	0.000	0.000	0.000	0.000
141	A	140	ARG	1	0.921	0.976	22.049	12.533	12.533	0.000	0.000	0.000	0.000
142	A	141	ALA	0	-0.005	0.014	23.580	0.271	0.271	0.000	0.000	0.000	0.000
143	A	142	GLY	0	-0.022	-0.014	23.338	0.415	0.415	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.916	-0.923	23.442	-11.300	-11.300	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.039	0.007	18.750	-0.119	-0.119	0.000	0.000	0.000	0.000
146	A	145	ALA	0	0.021	0.021	18.878	-0.854	-0.854	0.000	0.000	0.000	0.000
147	A	146	ASN	0	0.045	0.031	18.964	-0.363	-0.363	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.063	0.032	16.860	-0.638	-0.638	0.000	0.000	0.000	0.000
149	A	148	CYS	0	-0.009	-0.007	14.536	-1.211	-1.211	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.007	0.009	14.221	-1.358	-1.358	0.000	0.000	0.000	0.000
151	A	150	LEU	0	0.002	0.004	15.892	-0.682	-0.682	0.000	0.000	0.000	0.000
152	A	151	ILE	0	0.002	0.007	11.154	-1.018	-1.018	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.019	-0.003	9.812	-1.631	-1.631	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.022	0.030	11.632	-1.406	-1.406	0.000	0.000	0.000	0.000
155	A	154	TYR	0	-0.003	-0.035	13.486	-0.645	-0.645	0.000	0.000	0.000	0.000
156	A	155	CYS	0	-0.081	-0.035	8.403	-0.687	-0.687	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.054	-0.030	8.585	-4.787	-4.787	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.868	0.951	3.204	51.969	52.353	0.009	-0.065	-0.329	0.000
159	A	158	THR	0	-0.011	-0.004	8.755	3.487	3.487	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.000	-0.001	9.484	-1.498	-1.498	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.003	0.004	10.315	0.848	0.848	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.854	-0.897	5.223	-37.152	-37.152	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.014	0.024	2.237	-2.023	-0.780	1.514	-0.578	-2.178	-0.001
164	A	163	GLY	0	0.025	0.010	2.576	-9.289	-6.724	1.569	-1.534	-2.599	-0.020
165	A	164	ASP	-1	-0.757	-0.859	1.780	-89.029	-87.701	19.498	-7.698	-13.127	-0.067
166	A	165	VAL	0	0.034	0.016	3.918	1.476	1.972	0.103	0.177	-0.776	0.003
167	A	166	ARG	1	0.902	0.949	3.268	57.649	58.486	0.013	-0.107	-0.742	0.000
168	A	167	GLU	-1	-0.891	-0.927	1.613	-130.223	-131.653	18.034	-10.093	-6.512	-0.109
169	A	168	THR	0	0.000	-0.025	5.267	5.957	6.079	-0.001	-0.004	-0.117	0.000
170	A	169	MET	0	-0.012	-0.007	8.288	3.413	3.413	0.000	0.000	0.000	0.000
171	A	170	SER	0	-0.006	0.004	8.103	4.102	4.102	0.000	0.000	0.000	0.000
172	A	171	TYR	0	0.016	0.000	6.212	1.631	1.631	0.000	0.000	0.000	0.000
173	A	172	LEU	0	-0.019	-0.012	10.558	2.676	2.676	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.006	-0.027	12.821	1.880	1.880	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.029	-0.005	11.228	2.760	2.760	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.011	0.009	14.330	1.987	1.987	0.000	0.000	0.000	0.000
177	A	176	ALA	0	-0.022	-0.009	17.390	1.057	1.057	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.030	-0.008	19.508	-0.251	-0.251	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.027	-0.010	17.802	0.075	0.075	0.000	0.000	0.000	0.000
180	A	179	ASP	-1	-0.841	-0.903	21.941	-13.840	-13.840	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.058	-0.036	24.235	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	181	CYS	0	-0.022	0.007	21.719	0.225	0.225	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.819	0.893	23.411	11.038	11.038	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.816	0.927	15.707	17.589	17.589	0.000	0.000	0.000	0.000
185	A	184	VAL	0	-0.001	0.006	23.070	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	185	LEU	0	0.008	0.005	19.356	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	186	ASN	0	0.059	0.029	23.644	0.511	0.511	0.000	0.000	0.000	0.000
188	A	187	VAL	0	0.016	0.001	21.643	-0.347	-0.347	0.000	0.000	0.000	0.000
189	A	188	VAL	0	0.028	0.024	24.278	0.418	0.418	0.000	0.000	0.000	0.000
190	A	189	CYS	0	-0.034	-0.007	25.572	-0.144	-0.144	0.000	0.000	0.000	0.000
191	A	190	LYS	1	0.939	0.950	27.405	9.724	9.724	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.031	0.016	30.346	0.140	0.140	0.000	0.000	0.000	0.000
193	A	192	CYS	0	0.001	-0.013	27.506	0.187	0.187	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.065	0.054	30.379	0.012	0.012	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.054	-0.036	28.860	0.003	0.003	0.000	0.000	0.000	0.000
196	A	195	GLN	0	0.031	0.026	25.455	-0.149	-0.149	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.010	-0.015	26.575	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	197	THR	0	-0.001	0.013	21.728	0.152	0.152	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.013	-0.024	24.396	0.339	0.339	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.009	0.007	17.860	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	200	LYS	1	0.877	0.912	20.810	13.682	13.682	0.000	0.000	0.000	0.000
202	A	201	GLY	0	0.050	0.039	19.354	-0.733	-0.733	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.046	0.008	12.850	0.098	0.098	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.914	-0.960	14.256	-20.811	-20.811	0.000	0.000	0.000	0.000
205	A	204	ALA	0	-0.045	-0.027	15.918	0.356	0.356	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.022	0.016	15.718	0.790	0.790	0.000	0.000	0.000	0.000
207	A	206	MET	0	-0.014	0.011	9.263	-0.678	-0.678	0.000	0.000	0.000	0.000
208	A	207	TYR	0	0.015	0.005	11.966	1.029	1.029	0.000	0.000	0.000	0.000
209	A	208	MET	0	-0.012	0.013	4.333	-0.770	-0.555	0.000	-0.010	-0.204	0.000
210	A	209	GLY	0	-0.028	-0.024	9.267	1.000	1.000	0.000	0.000	0.000	0.000
211	A	210	THR	0	-0.039	-0.026	10.083	1.424	1.424	0.000	0.000	0.000	0.000
212	A	211	LEU	0	0.058	0.051	7.498	-0.687	-0.687	0.000	0.000	0.000	0.000
213	A	212	SER	0	0.010	0.024	11.494	0.341	0.341	0.000	0.000	0.000	0.000
214	A	213	TYR	0	0.006	-0.036	15.343	-0.229	-0.229	0.000	0.000	0.000	0.000
215	A	214	GLU	-1	-0.783	-0.911	17.555	-11.258	-11.258	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.033	-0.019	17.411	0.622	0.622	0.000	0.000	0.000	0.000
217	A	216	PHE	0	-0.014	-0.007	17.078	0.221	0.221	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.862	0.949	19.046	12.144	12.144	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.837	0.930	22.429	11.602	11.602	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.019	0.000	21.665	0.402	0.402	0.000	0.000	0.000	0.000
221	A	220	VAL	0	-0.054	-0.022	16.051	0.013	0.013	0.000	0.000	0.000	0.000
222	A	221	GLN	0	-0.013	-0.007	17.986	0.178	0.178	0.000	0.000	0.000	0.000
223	A	222	ILE	0	0.009	0.006	15.607	-0.966	-0.966	0.000	0.000	0.000	0.000
224	A	223	PRO	0	0.005	-0.004	15.347	0.836	0.836	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.022	-0.006	18.396	-0.371	-0.371	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.056	0.015	21.649	0.082	0.082	0.000	0.000	0.000	0.000
227	A	226	CYS	0	-0.070	-0.024	23.164	0.095	0.095	0.000	0.000	0.000	0.000
228	A	227	GLY	0	0.093	0.053	23.254	0.279	0.279	0.000	0.000	0.000	0.000
229	A	228	LYS	1	0.907	0.941	24.295	9.588	9.588	0.000	0.000	0.000	0.000
230	A	229	GLN	0	-0.011	-0.012	17.882	-0.237	-0.237	0.000	0.000	0.000	0.000
231	A	230	ALA	0	-0.002	0.014	21.461	0.503	0.503	0.000	0.000	0.000	0.000
232	A	231	THR	0	-0.020	-0.013	20.920	-0.314	-0.314	0.000	0.000	0.000	0.000
233	A	232	LYS	1	0.945	0.976	15.786	17.483	17.483	0.000	0.000	0.000	0.000
234	A	233	TYR	0	0.022	0.012	20.425	-0.220	-0.220	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.031	-0.003	20.263	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	235	VAL	0	-0.002	-0.012	22.922	0.415	0.415	0.000	0.000	0.000	0.000
237	A	236	GLN	0	0.037	0.015	25.384	0.366	0.366	0.000	0.000	0.000	0.000
238	A	237	GLN	0	-0.027	-0.008	20.317	-0.818	-0.818	0.000	0.000	0.000	0.000
239	A	238	GLU	-1	-0.794	-0.876	24.015	-10.412	-10.412	0.000	0.000	0.000	0.000
240	A	239	SER	0	0.011	-0.021	20.277	-0.316	-0.316	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.025	0.031	21.617	0.243	0.243	0.000	0.000	0.000	0.000
242	A	241	PHE	0	-0.011	-0.002	15.748	0.199	0.199	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.016	0.015	16.390	-0.086	-0.086	0.000	0.000	0.000	0.000
244	A	243	MET	0	-0.025	0.006	7.867	0.150	0.150	0.000	0.000	0.000	0.000
245	A	244	MET	0	-0.080	0.019	11.680	-0.373	-0.373	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.035	-0.010	6.130	0.166	0.166	0.000	0.000	0.000	0.000
247	A	246	ALA	0	0.000	-0.013	6.326	1.048	1.048	0.000	0.000	0.000	0.000
248	A	247	PRO	0	-0.004	0.003	2.973	-3.470	-1.665	0.395	-0.627	-1.573	0.007
249	A	248	PRO	0	-0.013	0.001	2.593	-3.187	0.722	2.394	-1.155	-5.147	0.009
250	A	249	ALA	0	0.028	0.024	5.325	1.231	1.379	-0.001	-0.019	-0.129	0.000
251	A	250	GLN	0	-0.026	-0.013	7.682	-0.659	-0.659	0.000	0.000	0.000	0.000
252	A	251	TYR	0	0.016	0.003	10.179	0.333	0.333	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.830	-0.890	12.954	-11.004	-11.004	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.047	-0.010	12.482	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	254	LYS	1	0.927	0.945	16.501	11.160	11.160	0.000	0.000	0.000	0.000
256	A	255	HIS	0	0.016	-0.001	20.150	-0.274	-0.274	0.000	0.000	0.000	0.000
257	A	256	GLY	0	0.019	0.009	21.775	0.284	0.284	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.077	-0.042	19.835	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	PHE	0	-0.032	-0.013	15.001	-0.395	-0.395	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.025	-0.007	17.174	0.546	0.546	0.000	0.000	0.000	0.000
261	A	260	CYS	0	-0.023	-0.014	13.123	0.579	0.579	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.002	0.003	10.781	-0.340	-0.340	0.000	0.000	0.000	0.000
263	A	262	SER	0	0.003	-0.010	6.201	1.185	1.185	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.776	-0.854	7.078	-18.299	-18.299	0.000	0.000	0.000	0.000
265	A	264	TYR	0	-0.031	-0.032	2.463	-11.281	-5.108	5.043	-2.700	-8.516	-0.028
266	A	265	THR	0	-0.044	-0.031	5.488	0.967	0.967	0.000	0.000	0.000	0.000
267	A	266	GLY	0	0.042	0.023	4.333	-0.484	-0.213	-0.001	-0.062	-0.209	0.000
268	A	267	ASN	0	0.047	-0.006	2.247	-15.355	-10.322	5.427	-3.815	-6.645	-0.037
269	A	268	TYR	0	0.035	0.018	2.439	-22.126	-9.866	8.330	-4.265	-16.325	0.013
270	A	269	GLN	0	-0.008	-0.020	1.853	-16.766	-18.086	20.482	-6.166	-12.996	0.047
271	A	270	CYS	0	-0.079	-0.035	3.246	-4.416	-4.290	0.072	0.931	-1.130	0.003
272	A	271	GLY	0	0.016	0.021	3.305	1.146	1.515	0.005	-0.060	-0.315	0.000
273	A	272	HIS	0	-0.024	-0.035	5.091	-1.817	-1.714	-0.001	-0.004	-0.098	0.000
274	A	273	TYR	0	0.016	-0.003	2.462	-5.659	-3.546	1.176	-0.851	-2.437	-0.009
275	A	274	LYS	1	0.835	0.919	7.393	18.091	18.091	0.000	0.000	0.000	0.000
276	A	275	HIS	0	0.032	0.021	9.681	-2.112	-2.112	0.000	0.000	0.000	0.000
277	A	276	ILE	0	0.003	0.007	11.698	1.221	1.221	0.000	0.000	0.000	0.000
278	A	277	THR	0	-0.023	-0.042	14.324	-0.304	-0.304	0.000	0.000	0.000	0.000
279	A	278	SER	0	0.051	0.033	17.121	0.581	0.581	0.000	0.000	0.000	0.000
280	A	279	LYS	1	0.844	0.921	20.124	12.411	12.411	0.000	0.000	0.000	0.000
281	A	280	GLU	-1	-0.768	-0.870	23.557	-10.218	-10.218	0.000	0.000	0.000	0.000
282	A	281	THR	0	-0.020	-0.017	23.934	0.376	0.376	0.000	0.000	0.000	0.000
283	A	282	LEU	0	-0.050	-0.004	18.108	-0.331	-0.331	0.000	0.000	0.000	0.000
284	A	283	TYR	0	-0.048	-0.045	19.569	0.414	0.414	0.000	0.000	0.000	0.000
285	A	284	CYS	0	-0.017	-0.003	14.330	-0.762	-0.762	0.000	0.000	0.000	0.000
286	A	285	ILE	0	-0.025	-0.025	15.642	0.605	0.605	0.000	0.000	0.000	0.000
287	A	286	ASP	-1	-0.792	-0.880	12.908	-18.130	-18.130	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.090	0.043	13.881	0.511	0.511	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.026	-0.019	14.875	0.355	0.355	0.000	0.000	0.000	0.000
290	A	289	LEU	0	-0.042	-0.002	16.842	0.750	0.750	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.004	0.005	18.138	-0.550	-0.550	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.019	-0.005	19.177	0.470	0.470	0.000	0.000	0.000	0.000
293	A	292	LYS	1	0.885	0.943	20.652	9.628	9.628	0.000	0.000	0.000	0.000
294	A	293	SER	0	-0.016	-0.018	20.181	0.207	0.207	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.036	0.018	22.477	-0.116	-0.116	0.000	0.000	0.000	0.000
296	A	295	GLU	-1	-0.933	-0.961	21.213	-10.224	-10.224	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.010	-0.044	11.958	-0.108	-0.108	0.000	0.000	0.000	0.000
298	A	297	LYS	1	0.872	0.917	15.138	10.886	10.886	0.000	0.000	0.000	0.000
299	A	298	GLY	0	0.051	0.036	11.187	0.279	0.279	0.000	0.000	0.000	0.000
300	A	299	PRO	0	-0.025	-0.002	6.411	0.320	0.320	0.000	0.000	0.000	0.000
301	A	300	ILE	0	0.030	0.023	7.470	-1.428	-1.428	0.000	0.000	0.000	0.000
302	A	301	THR	0	-0.040	-0.030	2.700	-3.305	-2.064	0.604	-0.513	-1.332	-0.004
303	A	302	ASP	-1	-0.717	-0.851	5.021	-36.094	-35.998	-0.001	-0.002	-0.093	0.000
304	A	303	VAL	0	0.006	0.021	7.608	1.222	1.222	0.000	0.000	0.000	0.000
305	A	304	PHE	0	0.019	0.000	9.971	-0.441	-0.441	0.000	0.000	0.000	0.000
306	A	305	TYR	0	0.001	-0.038	14.140	1.247	1.247	0.000	0.000	0.000	0.000
307	A	306	LYS	1	0.941	0.969	17.806	12.887	12.887	0.000	0.000	0.000	0.000
308	A	307	GLU	-1	-0.751	-0.807	20.988	-11.942	-11.942	0.000	0.000	0.000	0.000
309	A	308	ASN	0	-0.007	-0.004	23.328	0.249	0.249	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.041	-0.004	26.217	-0.240	-0.240	0.000	0.000	0.000	0.000
311	A	310	TYR	0	-0.022	0.005	24.689	0.381	0.381	0.000	0.000	0.000	0.000
312	A	311	THR	0	0.007	-0.015	26.928	-0.207	-0.207	0.000	0.000	0.000	0.000
313	A	312	THR	0	-0.033	0.001	27.389	0.284	0.284	0.000	0.000	0.000	0.000
314	A	313	THR	0	0.010	-0.003	28.959	0.120	0.120	0.000	0.000	0.000	0.000
315	A	314	ILE	0	-0.073	-0.027	27.138	0.262	0.262	0.000	0.000	0.000	0.000
316	A	315	LYS	0	0.007	0.011	31.282	0.066	0.066	0.000	0.000	0.000	0.000
317	A	501	HOH	0	0.002	-0.012	7.239	0.346	0.346	0.000	0.000	0.000	0.000
318	A	502	HOH	0	-0.019	-0.015	9.301	0.261	0.261	0.000	0.000	0.000	0.000
319	A	503	HOH	0	-0.045	-0.045	24.040	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	504	HOH	0	-0.050	-0.046	26.083	0.048	0.048	0.000	0.000	0.000	0.000
321	A	505	HOH	0	-0.036	-0.025	25.340	0.091	0.091	0.000	0.000	0.000	0.000
322	A	507	HOH	0	-0.030	-0.038	2.572	-3.977	-3.860	2.461	-1.042	-1.536	-0.015
323	A	508	HOH	0	-0.022	-0.030	9.208	0.718	0.718	0.000	0.000	0.000	0.000
324	A	509	HOH	0	-0.005	-0.040	13.942	0.364	0.364	0.000	0.000	0.000	0.000
325	A	510	HOH	0	-0.015	-0.013	25.513	0.199	0.199	0.000	0.000	0.000	0.000
326	A	511	HOH	0	-0.014	-0.014	9.463	0.390	0.390	0.000	0.000	0.000	0.000
327	A	512	HOH	0	-0.043	-0.036	12.054	-0.183	-0.183	0.000	0.000	0.000	0.000
328	A	513	HOH	0	-0.037	-0.032	3.187	-3.207	-2.774	0.048	-0.200	-0.280	-0.001
329	A	514	HOH	0	0.028	0.016	24.136	-0.135	-0.135	0.000	0.000	0.000	0.000

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