FMO DATABASE

FMODB ID: 631JZ

Calculation Name: 7LOS-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(azetidin-3-ylamino)-2-methyl-~{n}-[(1~{r})-1-[3-[5-[[[(3~{r})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

ligand 3-letter code: Y97

PDB ID: 7LOS

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:

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	325
LigandCharge	Y97=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4726389.170885
FMO2-HF: Nuclear repulsion	4596071.917251
FMO2-HF: Total energy	-130317.253634
FMO2-MP2: Total energy	-130688.19271

3D Structure

Snapshot

Ligand structure

Y97

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.
-235.355	-197.513	100.693	-46.523	-92.009	0.313

Interactive mode: IFIE and PIEDA for fragment #325(B:404:Y97 )

Summations of interaction energy for fragment #325(B:404:Y97 )

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.
-235.355	-197.513	100.693	-46.523	-92.009	-0.313

Interaction energy analysis for fragmet #325(B:404:Y97 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.689 / q_NPA : 1.816

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	-0.003	-0.008	51.648	0.038	0.038	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.868	-0.910	51.719	-11.448	-11.448	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.016	0.002	48.837	-0.173	-0.173	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.847	0.911	46.994	12.121	12.121	0.000	0.000	0.000	0.000
5	B	4	THR	0	-0.019	-0.017	45.893	-0.180	-0.180	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.020	0.001	40.369	0.094	0.094	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.944	0.971	43.389	12.174	12.174	0.000	0.000	0.000	0.000
8	B	7	VAL	0	0.012	0.010	37.678	-0.091	-0.091	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.011	0.004	36.921	0.327	0.327	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.014	0.008	34.459	-0.237	-0.237	0.000	0.000	0.000	0.000
11	B	10	THR	0	-0.019	-0.004	30.565	0.195	0.195	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.013	0.000	27.951	-0.375	-0.375	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.708	-0.826	27.347	-18.799	-18.799	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.088	-0.044	28.960	-0.033	-0.033	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.042	-0.007	30.104	0.218	0.218	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.073	-0.048	32.833	0.978	0.978	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.009	0.001	34.667	-0.210	-0.210	0.000	0.000	0.000	0.000
18	B	17	HIS	1	0.821	0.905	34.565	16.257	16.257	0.000	0.000	0.000	0.000
19	B	18	THR	0	0.002	0.008	38.872	-0.140	-0.140	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.014	0.002	38.273	0.313	0.313	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.033	-0.015	41.788	0.044	0.044	0.000	0.000	0.000	0.000
22	B	21	VAL	0	0.010	0.012	38.970	-0.073	-0.073	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.821	-0.905	42.350	-12.553	-12.553	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.017	-0.006	42.489	-0.354	-0.354	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.050	-0.042	42.619	-0.232	-0.232	0.000	0.000	0.000	0.000
26	B	25	MET	0	-0.007	0.000	41.056	-0.319	-0.319	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.020	-0.035	35.504	0.039	0.039	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.063	-0.001	34.136	0.221	0.221	0.000	0.000	0.000	0.000
29	B	28	GLY	0	0.001	-0.006	33.356	-0.015	-0.015	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.088	-0.024	34.081	0.010	0.010	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.007	0.008	37.129	0.322	0.322	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.015	-0.004	34.227	0.178	0.178	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.057	0.043	31.963	-0.338	-0.338	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.037	-0.044	27.072	0.117	0.117	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.021	0.016	29.153	0.252	0.252	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.050	-0.039	24.410	-0.390	-0.390	0.000	0.000	0.000	0.000
37	B	36	LEU	0	0.025	0.029	28.176	0.325	0.325	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.900	-0.956	26.875	-19.212	-19.212	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.035	0.006	23.318	-0.580	-0.580	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.091	-0.038	23.580	-0.651	-0.651	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.799	-0.873	25.221	-19.830	-19.830	0.000	0.000	0.000	0.000
42	B	41	VAL	0	-0.005	-0.014	27.085	0.319	0.319	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.033	0.007	28.726	0.721	0.721	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.921	0.943	30.077	18.658	18.658	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.039	0.004	32.974	0.329	0.329	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.911	0.950	34.763	14.120	14.120	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.007	0.018	37.959	-0.191	-0.191	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.043	-0.023	37.411	0.190	0.190	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.047	0.004	40.042	-0.132	-0.132	0.000	0.000	0.000	0.000
50	B	49	SER	0	0.003	-0.001	38.014	0.034	0.034	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.037	0.041	34.930	0.004	0.004	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.786	-0.878	38.247	-13.158	-13.158	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.025	-0.012	40.594	0.034	0.034	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.815	0.901	34.928	15.020	15.020	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.015	-0.002	32.463	0.349	0.349	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.045	-0.021	31.774	-0.412	-0.412	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.036	0.004	26.889	0.313	0.313	0.000	0.000	0.000	0.000
58	B	57	VAL	0	-0.011	0.001	29.637	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	58	LEU	0	0.008	0.000	24.567	-0.419	-0.419	0.000	0.000	0.000	0.000
60	B	59	PRO	0	-0.029	-0.018	27.094	0.519	0.519	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.006	-0.001	30.045	-0.490	-0.490	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.847	-0.913	32.861	-15.488	-15.488	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.794	-0.910	33.111	-16.616	-16.616	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.012	-0.010	33.535	-0.115	-0.115	0.000	0.000	0.000	0.000
65	B	64	LEU	0	-0.024	-0.007	31.489	-0.396	-0.396	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.812	0.892	28.854	16.716	16.716	0.000	0.000	0.000	0.000
67	B	66	VAL	0	0.004	0.011	28.620	-0.646	-0.646	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.729	-0.837	29.639	-17.086	-17.086	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.007	-0.013	25.695	-0.530	-0.530	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.039	-0.016	23.230	-0.823	-0.823	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.887	-0.943	24.956	-18.261	-18.261	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.063	-0.058	25.524	-0.465	-0.465	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.073	-0.075	21.017	-1.016	-1.016	0.000	0.000	0.000	0.000
74	B	73	HIS	0	0.007	0.018	20.400	-2.011	-2.011	0.000	0.000	0.000	0.000
75	B	74	THR	0	-0.015	-0.001	18.060	-0.360	-0.360	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.039	0.006	20.520	0.905	0.905	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.831	-0.878	16.906	-28.291	-28.291	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.025	-0.004	20.095	0.146	0.146	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.045	-0.028	17.419	-0.139	-0.139	0.000	0.000	0.000	0.000
80	B	79	PHE	0	0.003	0.004	16.094	-0.174	-0.174	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.029	0.016	18.884	-0.648	-0.648	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.061	0.031	21.489	0.198	0.198	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.807	0.886	13.864	32.995	32.995	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.014	-0.008	17.930	-0.480	-0.480	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.015	0.025	19.209	0.157	0.157	0.000	0.000	0.000	0.000
86	B	85	SER	0	0.022	-0.002	18.219	0.380	0.380	0.000	0.000	0.000	0.000
87	B	86	ALA	0	0.001	0.000	15.435	-0.056	-0.056	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.033	0.018	16.755	-0.038	-0.038	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.048	-0.030	19.739	1.227	1.227	0.000	0.000	0.000	0.000
90	B	89	HIS	0	-0.034	-0.030	16.541	0.731	0.731	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.010	-0.002	15.385	0.838	0.838	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.877	0.954	18.006	21.634	21.634	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.879	0.947	20.523	22.877	22.877	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.049	-0.032	12.358	0.113	0.113	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.879	0.941	18.963	23.167	23.167	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.041	-0.016	16.627	-1.507	-1.507	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.023	0.001	19.027	0.771	0.771	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.106	0.066	20.973	-1.185	-1.185	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.022	-0.015	19.680	0.643	0.643	0.000	0.000	0.000	0.000
100	B	99	ASN	0	0.023	0.008	21.336	-0.820	-0.820	0.000	0.000	0.000	0.000
101	B	100	GLY	0	0.015	0.003	23.299	-0.053	-0.053	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.018	0.000	18.610	0.113	0.113	0.000	0.000	0.000	0.000
103	B	102	THR	0	-0.002	-0.014	19.466	0.320	0.320	0.000	0.000	0.000	0.000
104	B	103	SER	0	0.000	-0.010	16.215	-1.712	-1.712	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.013	-0.015	12.684	1.046	1.046	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.936	0.977	14.903	24.235	24.235	0.000	0.000	0.000	0.000
107	B	106	TRP	0	-0.002	0.011	9.677	0.825	0.825	0.000	0.000	0.000	0.000
108	B	107	ALA	0	-0.003	-0.010	13.220	1.735	1.735	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.828	-0.900	12.150	-31.907	-31.907	0.000	0.000	0.000	0.000
110	B	109	ASN	0	-0.021	-0.016	6.758	-1.267	-1.267	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.028	0.009	7.256	-4.139	-4.139	0.000	0.000	0.000	0.000
112	B	111	CYS	0	-0.026	-0.002	6.791	-0.925	-0.925	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.030	0.011	4.497	0.459	0.658	-0.001	-0.014	-0.184	0.000
114	B	113	LEU	0	0.029	0.021	6.610	0.966	0.966	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.021	0.015	9.889	1.623	1.623	0.000	0.000	0.000	0.000
116	B	115	THR	0	0.016	0.006	8.103	1.829	1.829	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.022	0.019	9.942	1.028	1.028	0.000	0.000	0.000	0.000
118	B	117	LEU	0	-0.013	-0.014	11.454	1.686	1.686	0.000	0.000	0.000	0.000
119	B	118	LEU	0	-0.022	-0.024	14.198	1.610	1.610	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.021	-0.018	11.980	1.380	1.380	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.019	0.009	14.520	1.351	1.351	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.053	0.006	16.883	2.307	2.307	0.000	0.000	0.000	0.000
123	B	122	GLN	0	0.031	0.046	17.239	0.419	0.419	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.083	-0.038	15.206	0.678	0.678	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.930	-0.955	19.275	-21.177	-21.177	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.014	0.004	17.176	-0.051	-0.051	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.927	0.973	21.142	21.270	21.270	0.000	0.000	0.000	0.000
128	B	127	PHE	0	0.011	-0.014	16.587	-0.672	-0.672	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.002	-0.011	20.941	1.378	1.378	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.042	0.024	19.128	0.835	0.835	0.000	0.000	0.000	0.000
131	B	130	PRO	0	-0.003	-0.001	22.467	-0.431	-0.431	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.043	0.047	21.797	-0.009	-0.009	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.018	-0.009	17.186	-0.108	-0.108	0.000	0.000	0.000	0.000
134	B	133	GLN	0	0.039	0.026	21.341	-0.508	-0.508	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.803	-0.872	24.460	-19.745	-19.745	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.048	-0.030	21.656	0.176	0.176	0.000	0.000	0.000	0.000
137	B	136	TYR	0	-0.063	-0.052	20.235	0.171	0.171	0.000	0.000	0.000	0.000
138	B	137	TYR	0	-0.023	-0.018	22.243	0.005	0.005	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.845	0.889	24.874	20.430	20.430	0.000	0.000	0.000	0.000
140	B	139	ALA	0	-0.009	-0.008	19.795	0.057	0.057	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.906	0.954	21.845	21.329	21.329	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.038	-0.004	23.509	0.261	0.261	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.031	0.023	23.196	0.559	0.559	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.897	-0.913	23.415	-19.585	-19.585	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.041	0.009	18.201	-0.080	-0.080	0.000	0.000	0.000	0.000
146	B	145	ALA	0	0.001	0.025	18.622	-1.111	-1.111	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.073	0.040	18.997	-1.116	-1.116	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.048	0.031	17.272	-0.793	-0.793	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.023	-0.029	14.638	-1.577	-1.577	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.025	0.001	14.454	-1.866	-1.866	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.016	0.006	16.336	-0.900	-0.900	0.000	0.000	0.000	0.000
152	B	151	ILE	0	0.002	0.012	11.602	-1.127	-1.127	0.000	0.000	0.000	0.000
153	B	152	LEU	0	0.000	0.000	9.986	-2.362	-2.362	0.000	0.000	0.000	0.000
154	B	153	ALA	0	-0.015	0.005	12.095	-1.722	-1.722	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.036	-0.049	13.287	-0.206	-0.206	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.070	-0.017	8.210	-1.305	-1.305	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.067	-0.037	8.302	-1.667	-1.667	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.854	0.956	3.914	74.052	74.280	0.000	-0.016	-0.211	0.000
159	B	158	THR	0	-0.007	0.003	9.337	3.861	3.861	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.028	-0.005	9.808	-2.314	-2.314	0.000	0.000	0.000	0.000
161	B	160	GLY	0	-0.012	0.004	10.397	0.927	0.927	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.903	-0.949	5.153	-61.140	-61.140	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.005	-0.008	2.304	-0.841	0.355	1.279	-0.501	-1.974	-0.001
164	B	163	GLY	0	0.040	0.019	2.503	-11.734	-9.007	1.749	-1.905	-2.572	-0.025
165	B	164	ASP	-1	-0.802	-0.884	1.894	-109.148	-104.045	13.677	-6.456	-12.324	-0.061
166	B	165	VAL	0	0.050	0.028	3.821	2.994	3.536	0.105	0.235	-0.883	0.002
167	B	166	ARG	1	0.962	0.982	4.081	73.979	74.503	0.000	-0.028	-0.496	0.000
168	B	167	GLU	-1	-0.827	-0.893	1.651	-142.897	-145.029	17.927	-9.093	-6.701	-0.107
169	B	168	THR	0	0.002	-0.027	5.135	6.471	6.571	-0.001	-0.003	-0.097	0.000
170	B	169	MET	0	-0.037	-0.023	8.013	4.574	4.574	0.000	0.000	0.000	0.000
171	B	170	SER	0	-0.007	-0.006	7.680	5.004	5.004	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.011	0.005	5.721	4.971	4.971	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.003	0.004	10.194	3.370	3.370	0.000	0.000	0.000	0.000
174	B	173	PHE	0	0.012	-0.015	12.350	2.245	2.245	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.045	-0.023	9.719	2.868	2.868	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.016	0.005	13.330	2.713	2.713	0.000	0.000	0.000	0.000
177	B	176	ALA	0	-0.027	-0.014	17.055	1.393	1.393	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.020	0.002	19.181	0.296	0.296	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.015	-0.011	17.265	0.142	0.142	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.867	-0.932	21.284	-23.410	-23.410	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.012	-0.013	23.380	-0.065	-0.065	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.020	0.018	21.542	0.304	0.304	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.954	0.962	23.295	20.090	20.090	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.832	0.928	15.346	30.180	30.180	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.048	-0.026	22.706	-0.089	-0.089	0.000	0.000	0.000	0.000
186	B	185	LEU	0	0.010	-0.003	18.941	-0.082	-0.082	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.011	0.007	23.226	0.220	0.220	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.022	-0.014	21.144	-0.665	-0.665	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.071	0.035	23.791	0.731	0.731	0.000	0.000	0.000	0.000
190	B	189	CYS	0	-0.052	-0.022	25.054	-0.593	-0.593	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.985	0.988	26.620	17.646	17.646	0.000	0.000	0.000	0.000
192	B	191	THR	0	-0.001	-0.028	29.115	0.491	0.491	0.000	0.000	0.000	0.000
193	B	192	CYS	0	0.021	0.001	27.476	0.382	0.382	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.059	0.065	29.939	0.121	0.121	0.000	0.000	0.000	0.000
195	B	194	GLN	0	0.015	0.000	27.950	-0.694	-0.694	0.000	0.000	0.000	0.000
196	B	195	GLN	0	0.008	0.015	25.007	0.789	0.789	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.022	0.015	25.907	-0.613	-0.613	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.015	-0.016	22.332	0.242	0.242	0.000	0.000	0.000	0.000
199	B	198	THR	0	-0.013	-0.005	24.348	-0.124	-0.124	0.000	0.000	0.000	0.000
200	B	199	LEU	0	0.035	0.023	18.766	-0.392	-0.392	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.873	0.927	21.092	23.002	23.002	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.070	0.051	19.369	-0.989	-0.989	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.043	0.007	12.677	-0.036	-0.036	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.912	-0.954	15.039	-31.938	-31.938	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.045	-0.029	16.458	0.017	0.017	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.029	0.018	15.229	0.748	0.748	0.000	0.000	0.000	0.000
207	B	206	MET	0	0.003	0.023	9.129	-1.020	-1.020	0.000	0.000	0.000	0.000
208	B	207	TYR	0	-0.007	0.003	11.962	1.563	1.563	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.011	0.014	4.011	-1.375	-1.103	0.001	-0.022	-0.251	0.000
210	B	209	GLY	0	-0.029	-0.025	9.263	1.353	1.353	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.032	-0.023	10.080	0.761	0.761	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.062	0.047	7.422	0.015	0.015	0.000	0.000	0.000	0.000
213	B	212	SER	0	0.006	0.030	11.417	1.309	1.309	0.000	0.000	0.000	0.000
214	B	213	TYR	0	0.016	-0.043	15.280	-0.195	-0.195	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.831	-0.927	17.385	-21.810	-21.810	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.039	-0.030	17.423	0.966	0.966	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.010	-0.001	17.013	0.439	0.439	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.880	0.950	18.968	23.437	23.437	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.883	0.955	22.298	23.072	23.072	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.029	0.006	21.551	0.787	0.787	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.063	-0.042	16.066	-0.354	-0.354	0.000	0.000	0.000	0.000
222	B	221	GLN	0	0.009	0.035	18.606	0.493	0.493	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.010	-0.001	15.220	-1.612	-1.612	0.000	0.000	0.000	0.000
224	B	223	PRO	0	0.019	0.003	15.306	1.352	1.352	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.023	-0.001	18.312	-0.105	-0.105	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.053	0.013	21.394	0.087	0.087	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.068	-0.030	22.970	0.237	0.237	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.071	0.046	23.142	0.594	0.594	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.879	0.940	23.621	18.820	18.820	0.000	0.000	0.000	0.000
230	B	229	GLN	0	0.010	-0.003	19.975	-1.305	-1.305	0.000	0.000	0.000	0.000
231	B	230	ALA	0	-0.027	-0.012	21.422	0.779	0.779	0.000	0.000	0.000	0.000
232	B	231	THR	0	0.004	-0.026	20.958	-0.761	-0.761	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.907	0.952	15.660	30.737	30.737	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.048	0.043	20.281	-0.612	-0.612	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.050	-0.017	20.157	0.201	0.201	0.000	0.000	0.000	0.000
236	B	235	VAL	0	-0.001	-0.003	22.771	0.560	0.560	0.000	0.000	0.000	0.000
237	B	236	GLN	0	-0.028	-0.037	25.188	0.657	0.657	0.000	0.000	0.000	0.000
238	B	237	GLN	0	-0.050	-0.025	20.061	-1.276	-1.276	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.798	-0.852	23.817	-18.997	-18.997	0.000	0.000	0.000	0.000
240	B	239	SER	0	0.002	-0.022	19.983	-0.142	-0.142	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.064	0.041	21.050	0.268	0.268	0.000	0.000	0.000	0.000
242	B	241	PHE	0	0.003	0.003	15.446	0.040	0.040	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.012	0.013	16.625	-0.168	-0.168	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.061	-0.018	7.817	0.067	0.067	0.000	0.000	0.000	0.000
245	B	244	MET	0	-0.080	-0.024	11.531	0.017	0.017	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.018	-0.026	5.982	-0.102	-0.102	0.000	0.000	0.000	0.000
247	B	246	ALA	0	0.002	-0.011	6.098	2.235	2.235	0.000	0.000	0.000	0.000
248	B	247	PRO	0	-0.014	-0.001	2.878	-4.725	-2.838	0.395	-0.630	-1.651	0.006
249	B	248	PRO	0	-0.023	-0.006	2.815	-2.322	1.398	3.782	-1.300	-6.203	0.007
250	B	249	ALA	0	0.015	0.023	5.455	-2.368	-2.368	0.000	0.000	0.000	0.000
251	B	250	GLN	0	-0.017	-0.013	6.727	2.157	2.157	0.000	0.000	0.000	0.000
252	B	251	TYR	0	-0.007	-0.009	9.296	1.607	1.607	0.000	0.000	0.000	0.000
253	B	252	GLU	-1	-0.821	-0.915	12.945	-25.819	-25.819	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.059	-0.017	12.288	0.315	0.315	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.931	0.949	16.450	25.522	25.522	0.000	0.000	0.000	0.000
256	B	255	HIS	0	0.032	0.013	19.977	-0.427	-0.427	0.000	0.000	0.000	0.000
257	B	256	GLY	0	0.008	0.011	21.511	0.636	0.636	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.088	-0.055	19.297	-0.077	-0.077	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.044	-0.011	14.814	-0.518	-0.518	0.000	0.000	0.000	0.000
260	B	259	THR	0	0.001	-0.007	17.131	0.838	0.838	0.000	0.000	0.000	0.000
261	B	260	CYS	0	-0.003	-0.004	13.064	0.889	0.889	0.000	0.000	0.000	0.000
262	B	261	ALA	0	0.000	0.000	10.544	-0.334	-0.334	0.000	0.000	0.000	0.000
263	B	262	SER	0	0.022	0.007	6.319	2.131	2.131	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.824	-0.904	6.814	-42.634	-42.634	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.026	-0.027	2.446	-7.109	-1.428	6.105	-2.707	-9.079	-0.026
266	B	265	THR	0	-0.025	-0.012	5.733	-1.537	-1.537	0.000	0.000	0.000	0.000
267	B	266	GLY	0	0.065	0.026	4.047	4.365	4.647	0.000	-0.106	-0.175	0.000
268	B	267	ASN	0	0.022	0.004	1.773	-55.550	-54.866	16.159	-8.107	-8.735	-0.093
269	B	268	TYR	0	0.025	0.014	2.336	-6.617	4.935	10.208	-4.435	-17.325	0.024
270	B	269	GLN	0	0.012	0.003	1.921	-31.412	-30.377	18.140	-6.703	-12.472	0.011
271	B	270	CYS	0	-0.054	-0.017	3.383	-2.428	-2.336	0.041	0.898	-1.031	0.002
272	B	271	GLY	0	-0.004	0.006	3.233	0.001	0.453	0.007	-0.069	-0.389	0.000
273	B	272	HIS	0	0.008	-0.016	4.871	0.684	0.783	-0.001	-0.004	-0.094	0.000
274	B	273	TYR	0	0.022	0.005	2.454	-7.273	-5.460	1.402	-0.843	-2.372	-0.011
275	B	274	LYS	1	0.870	0.950	7.438	39.476	39.476	0.000	0.000	0.000	0.000
276	B	275	HIS	0	-0.004	-0.010	9.920	-1.230	-1.230	0.000	0.000	0.000	0.000
277	B	276	ILE	0	-0.001	0.012	11.570	1.599	1.599	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.016	-0.047	14.341	0.048	0.048	0.000	0.000	0.000	0.000
279	B	278	SER	0	0.052	0.022	17.086	0.721	0.721	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.821	0.917	19.829	23.951	23.951	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.777	-0.868	23.395	-20.494	-20.494	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.050	-0.023	24.420	0.195	0.195	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.043	-0.005	17.780	-0.389	-0.389	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.009	-0.030	19.644	0.467	0.467	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.054	-0.019	15.120	-1.386	-1.386	0.000	0.000	0.000	0.000
286	B	285	ILE	0	0.004	-0.013	15.598	1.164	1.164	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.789	-0.869	13.171	-37.389	-37.389	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.093	0.058	13.996	0.806	0.806	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.027	-0.030	15.011	0.911	0.911	0.000	0.000	0.000	0.000
290	B	289	LEU	0	-0.028	0.005	17.445	1.151	1.151	0.000	0.000	0.000	0.000
291	B	290	LEU	0	-0.005	0.007	18.303	-0.880	-0.880	0.000	0.000	0.000	0.000
292	B	291	THR	0	-0.015	-0.006	18.995	0.497	0.497	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.916	0.954	20.751	20.019	20.019	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.035	-0.026	20.052	0.119	0.119	0.000	0.000	0.000	0.000
295	B	294	SER	0	0.055	0.020	22.680	-0.068	-0.068	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.878	-0.929	20.322	-23.909	-23.909	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.023	-0.043	12.971	0.929	0.929	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.870	0.945	13.508	25.894	25.894	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.042	0.024	11.200	0.334	0.334	0.000	0.000	0.000	0.000
300	B	299	PRO	0	-0.025	0.003	6.612	0.353	0.353	0.000	0.000	0.000	0.000
301	B	300	ILE	0	0.017	0.013	7.483	-0.907	-0.907	0.000	0.000	0.000	0.000
302	B	301	THR	0	-0.049	-0.038	2.548	-5.415	-4.259	1.417	-0.697	-1.875	-0.010
303	B	302	ASP	-1	-0.776	-0.889	4.797	-56.931	-56.804	-0.001	-0.006	-0.120	0.000
304	B	303	VAL	0	-0.014	0.001	7.214	1.414	1.414	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.043	0.016	9.727	-0.338	-0.338	0.000	0.000	0.000	0.000
306	B	305	TYR	0	0.000	-0.038	13.958	1.234	1.234	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.928	0.964	17.624	23.429	23.429	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.853	-0.886	20.848	-22.209	-22.209	0.000	0.000	0.000	0.000
309	B	308	ASN	0	0.003	-0.009	23.112	0.177	0.177	0.000	0.000	0.000	0.000
310	B	309	SER	0	-0.056	-0.046	25.970	-0.096	-0.096	0.000	0.000	0.000	0.000
311	B	310	TYR	0	0.006	-0.003	24.491	0.373	0.373	0.000	0.000	0.000	0.000
312	B	311	THR	0	-0.002	-0.014	26.975	-0.253	-0.253	0.000	0.000	0.000	0.000
313	B	312	THR	0	-0.030	0.005	27.151	0.385	0.385	0.000	0.000	0.000	0.000
314	B	313	THR	0	-0.016	-0.020	28.948	0.263	0.263	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.055	-0.021	27.021	0.441	0.441	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.043	0.036	31.162	-0.655	-0.655	0.000	0.000	0.000	0.000
317	B	501	HOH	0	-0.007	-0.038	32.228	-0.055	-0.055	0.000	0.000	0.000	0.000
318	B	502	HOH	0	-0.018	-0.014	8.385	0.877	0.877	0.000	0.000	0.000	0.000
319	B	503	HOH	0	-0.021	-0.023	23.015	-0.151	-0.151	0.000	0.000	0.000	0.000
320	B	504	HOH	0	0.051	0.032	1.947	-17.984	-19.914	8.032	-2.675	-3.427	-0.025
321	B	505	HOH	0	-0.029	-0.035	15.552	0.460	0.460	0.000	0.000	0.000	0.000
322	B	506	HOH	0	0.006	-0.001	25.743	-0.043	-0.043	0.000	0.000	0.000	0.000
323	B	507	HOH	0	-0.024	-0.020	11.936	0.436	0.436	0.000	0.000	0.000	0.000
324	B	508	HOH	0	-0.035	-0.032	2.898	-0.840	1.593	0.271	-1.336	-1.368	-0.006

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Interactive mode: IFIE and PIEDA for fragment #325(B:404:Y97 )