FMO DATABASE

FMODB ID: V2311

Calculation Name: 7LBR-B-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: XT7

PDB ID: 7LBR

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	366
LigandCharge	XT7=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4939767.750322
FMO2-HF: Nuclear repulsion	4806294.317082
FMO2-HF: Total energy	-133473.43324
FMO2-MP2: Total energy	-133852.728995

3D Structure

Snapshot

Ligand structure

XT7

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.
-259.951	-207.585	97.186	-48.789	-100.765	0.310

Interactive mode: IFIE and PIEDA for fragment #366(B:404:XT7 )

Summations of interaction energy for fragment #366(B:404:XT7 )

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.
-259.951	-207.585	97.186	-48.789	-100.765	-0.31

Interaction energy analysis for fragmet #366(B:404:XT7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.690 / q_NPA : 1.851

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	-0.012	-0.010	50.804	-0.007	-0.007	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.892	-0.933	51.103	-11.525	-11.525	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.020	0.013	48.138	-0.175	-0.175	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.848	0.909	46.598	12.190	12.190	0.000	0.000	0.000	0.000
5	B	4	THR	0	-0.011	-0.008	45.208	-0.127	-0.127	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.032	0.001	39.981	0.174	0.174	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.931	0.964	42.591	12.261	12.261	0.000	0.000	0.000	0.000
8	B	7	VAL	0	0.006	0.014	37.094	-0.081	-0.081	0.000	0.000	0.000	0.000
9	B	8	PHE	0	-0.006	0.000	36.225	0.349	0.349	0.000	0.000	0.000	0.000
10	B	9	THR	0	-0.002	0.004	33.280	-0.373	-0.373	0.000	0.000	0.000	0.000
11	B	10	THR	0	0.041	0.007	29.523	0.079	0.079	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.030	0.016	26.969	-0.418	-0.418	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.736	-0.837	26.177	-19.070	-19.070	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.078	-0.039	27.872	0.188	0.188	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.041	-0.006	29.500	0.193	0.193	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.038	-0.028	32.237	0.976	0.976	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.035	-0.006	33.516	-0.331	-0.331	0.000	0.000	0.000	0.000
18	B	17	HIS	0	-0.023	-0.016	34.026	0.805	0.805	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.037	-0.031	37.800	-0.096	-0.096	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.009	0.010	37.227	0.404	0.404	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.041	-0.024	40.544	0.045	0.045	0.000	0.000	0.000	0.000
22	B	21	VAL	0	0.001	0.006	38.209	-0.108	-0.108	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.782	-0.879	41.583	-12.450	-12.450	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.030	-0.024	41.848	-0.381	-0.381	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.070	-0.057	42.988	-0.130	-0.130	0.000	0.000	0.000	0.000
26	B	25	MET	0	-0.040	-0.002	40.138	-0.138	-0.138	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.020	-0.022	35.231	-0.190	-0.190	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.051	-0.001	33.287	0.269	0.269	0.000	0.000	0.000	0.000
29	B	28	GLY	0	0.007	-0.007	32.267	-0.028	-0.028	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.089	-0.039	33.052	-0.148	-0.148	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.002	0.002	36.486	0.407	0.407	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.022	0.004	33.265	0.177	0.177	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.053	0.047	31.174	-0.340	-0.340	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.053	-0.053	26.282	0.109	0.109	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.029	0.023	28.307	0.235	0.235	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.044	-0.021	23.843	-0.377	-0.377	0.000	0.000	0.000	0.000
37	B	36	LEU	0	0.026	0.026	27.667	0.385	0.385	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.854	-0.932	26.975	-18.690	-18.690	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.046	0.014	23.446	-0.502	-0.502	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.078	-0.033	23.839	-0.567	-0.567	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.805	-0.884	24.784	-19.738	-19.738	0.000	0.000	0.000	0.000
42	B	41	VAL	0	-0.002	-0.011	26.667	0.305	0.305	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.014	-0.004	27.919	0.710	0.710	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.932	0.959	28.461	19.011	19.011	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.016	0.004	31.668	0.303	0.303	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.887	0.936	34.785	13.914	13.914	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.013	0.016	38.068	-0.193	-0.193	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.049	-0.023	36.832	0.069	0.069	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.075	0.009	40.088	0.001	0.001	0.000	0.000	0.000	0.000
50	B	49	SER	0	-0.039	-0.023	38.094	0.070	0.070	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.020	0.028	35.179	-0.104	-0.104	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.793	-0.886	38.409	-13.272	-13.272	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.005	0.000	40.578	-0.034	-0.034	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.867	0.945	32.180	16.747	16.747	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.009	-0.006	31.537	0.242	0.242	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.065	-0.036	31.035	-0.403	-0.403	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.036	0.004	25.652	0.309	0.309	0.000	0.000	0.000	0.000
58	B	57	VAL	0	0.003	-0.003	28.571	0.068	0.068	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.020	-0.012	24.230	-0.486	-0.486	0.000	0.000	0.000	0.000
60	B	59	PRO	0	-0.008	-0.014	26.198	0.505	0.505	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.007	0.006	29.177	-0.474	-0.474	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.837	-0.929	32.064	-15.570	-15.570	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.796	-0.904	32.562	-16.774	-16.774	0.000	0.000	0.000	0.000
64	B	63	THR	0	0.015	0.021	33.094	-0.147	-0.147	0.000	0.000	0.000	0.000
65	B	64	LEU	0	0.008	0.019	30.539	-0.426	-0.426	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.748	0.849	28.416	16.454	16.454	0.000	0.000	0.000	0.000
67	B	66	VAL	0	0.010	0.012	28.161	-0.700	-0.700	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.776	-0.876	29.333	-17.180	-17.180	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.005	-0.004	25.236	-0.582	-0.582	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.043	-0.019	22.778	-0.931	-0.931	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.898	-0.950	24.787	-18.359	-18.359	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.023	-0.032	24.930	-0.696	-0.696	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.075	-0.073	20.485	-1.043	-1.043	0.000	0.000	0.000	0.000
74	B	73	HIS	0	-0.035	0.001	20.199	-1.484	-1.484	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.011	0.000	17.823	-0.768	-0.768	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.055	0.023	20.393	0.693	0.693	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.847	-0.877	16.352	-28.201	-28.201	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.040	0.006	19.685	0.052	0.052	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.031	-0.013	16.798	-0.044	-0.044	0.000	0.000	0.000	0.000
80	B	79	PHE	0	-0.002	0.004	15.565	-0.499	-0.499	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.042	0.021	17.962	-0.575	-0.575	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.073	0.037	20.545	0.083	0.083	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.783	0.872	12.802	32.833	32.833	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.030	0.009	16.664	-0.997	-0.997	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.014	0.025	18.262	0.214	0.214	0.000	0.000	0.000	0.000
86	B	85	SER	0	0.000	-0.018	17.638	0.397	0.397	0.000	0.000	0.000	0.000
87	B	86	ALA	0	-0.027	-0.002	15.330	-0.158	-0.158	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.045	0.024	16.790	0.042	0.042	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.045	-0.030	19.740	1.226	1.226	0.000	0.000	0.000	0.000
90	B	89	HIS	0	-0.021	-0.027	16.588	0.934	0.934	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.027	0.006	15.339	0.782	0.782	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.843	0.937	17.932	21.714	21.714	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.874	0.940	20.306	23.089	23.089	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.060	-0.031	12.211	0.226	0.226	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.845	0.922	18.849	23.578	23.578	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.031	-0.018	16.765	-1.635	-1.635	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.019	0.005	19.060	0.830	0.830	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.109	0.057	21.010	-1.214	-1.214	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.009	-0.011	19.621	0.531	0.531	0.000	0.000	0.000	0.000
100	B	99	ASN	0	0.017	0.015	21.211	-1.021	-1.021	0.000	0.000	0.000	0.000
101	B	100	GLY	0	0.029	0.010	22.957	-0.221	-0.221	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.020	0.007	18.543	0.177	0.177	0.000	0.000	0.000	0.000
103	B	102	THR	0	0.011	-0.003	19.498	0.392	0.392	0.000	0.000	0.000	0.000
104	B	103	SER	0	0.009	-0.004	16.260	-1.727	-1.727	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.010	-0.012	12.773	0.950	0.950	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.881	0.958	14.904	24.264	24.264	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.020	0.031	9.511	1.105	1.105	0.000	0.000	0.000	0.000
108	B	107	ALA	0	0.013	0.009	12.767	2.161	2.161	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.806	-0.865	11.880	-31.723	-31.723	0.000	0.000	0.000	0.000
110	B	109	ASN	0	0.011	0.007	6.630	-1.178	-1.178	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.064	0.033	7.190	-3.819	-3.819	0.000	0.000	0.000	0.000
112	B	111	CYS	0	-0.010	0.010	6.696	-0.490	-0.490	0.000	0.000	0.000	0.000
113	B	112	TYR	0	-0.012	-0.007	4.439	-0.540	-0.320	-0.001	-0.016	-0.203	0.000
114	B	113	LEU	0	0.030	0.020	6.550	0.751	0.751	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.023	0.014	9.892	1.730	1.730	0.000	0.000	0.000	0.000
116	B	115	THR	0	0.026	0.012	8.211	1.711	1.711	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.031	0.025	10.115	1.216	1.216	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.001	-0.006	11.696	1.770	1.770	0.000	0.000	0.000	0.000
119	B	118	LEU	0	-0.002	-0.003	14.058	1.800	1.800	0.000	0.000	0.000	0.000
120	B	119	THR	0	-0.012	-0.013	11.846	1.398	1.398	0.000	0.000	0.000	0.000
121	B	120	LEU	0	-0.003	-0.002	14.406	1.550	1.550	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.054	-0.009	16.796	2.399	2.399	0.000	0.000	0.000	0.000
123	B	122	GLN	0	-0.054	-0.020	16.205	1.776	1.776	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.062	-0.021	15.149	0.754	0.754	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.954	-0.973	19.159	-21.739	-21.739	0.000	0.000	0.000	0.000
126	B	125	LEU	0	-0.003	-0.008	17.387	-0.512	-0.512	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.919	0.968	21.383	21.690	21.690	0.000	0.000	0.000	0.000
128	B	127	PHE	0	0.004	-0.013	16.749	-0.382	-0.382	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.030	0.000	20.415	1.709	1.709	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.060	0.027	18.954	0.850	0.850	0.000	0.000	0.000	0.000
131	B	130	PRO	0	-0.005	0.005	22.284	-0.515	-0.515	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.038	0.040	21.629	-0.085	-0.085	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.051	-0.031	16.713	-0.338	-0.338	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.033	-0.012	20.759	0.394	0.394	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.791	-0.868	23.862	-20.053	-20.053	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.021	-0.008	21.256	0.140	0.140	0.000	0.000	0.000	0.000
137	B	136	TYR	0	-0.010	-0.010	19.792	0.371	0.371	0.000	0.000	0.000	0.000
138	B	137	TYR	0	0.016	0.001	22.191	-0.161	-0.161	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.886	0.933	24.789	20.453	20.453	0.000	0.000	0.000	0.000
140	B	139	ALA	0	-0.026	-0.020	19.753	0.039	0.039	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.934	0.971	21.861	21.662	21.662	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.052	-0.013	23.502	0.269	0.269	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.029	0.016	23.213	0.581	0.581	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.936	-0.948	23.500	-20.020	-20.020	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.053	0.030	18.332	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	145	ALA	0	-0.010	0.015	18.615	-1.167	-1.167	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.037	0.014	18.866	-1.044	-1.044	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.050	0.033	16.846	-0.948	-0.948	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.032	-0.022	14.641	-1.711	-1.711	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.032	-0.006	14.253	-1.949	-1.949	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.021	0.014	15.746	-0.962	-0.962	0.000	0.000	0.000	0.000
152	B	151	ILE	0	0.004	0.010	10.952	-1.242	-1.242	0.000	0.000	0.000	0.000
153	B	152	LEU	0	-0.034	-0.012	9.880	-2.076	-2.076	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.018	0.019	10.968	-2.020	-2.020	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.023	-0.044	12.696	-0.619	-0.619	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.057	-0.019	7.481	-0.964	-0.964	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.052	-0.026	7.238	-5.939	-5.939	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.851	0.946	3.048	72.698	73.072	0.014	-0.059	-0.330	0.000
159	B	158	THR	0	-0.005	0.001	8.432	4.995	4.995	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.043	0.009	9.773	-2.416	-2.416	0.000	0.000	0.000	0.000
161	B	160	GLY	0	-0.028	-0.002	10.634	0.714	0.714	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.847	-0.894	5.344	-61.170	-61.170	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.008	0.012	2.228	-1.001	-0.069	1.770	-0.514	-2.187	-0.001
164	B	163	GLY	0	0.054	0.031	2.648	-10.733	-8.248	1.057	-1.343	-2.199	-0.018
165	B	164	ASP	-1	-0.747	-0.866	1.861	-108.943	-105.065	16.298	-7.039	-13.138	-0.065
166	B	165	VAL	0	0.022	0.005	3.804	2.595	2.890	0.148	0.468	-0.911	0.003
167	B	166	ARG	1	0.917	0.963	4.674	69.627	70.009	-0.001	-0.018	-0.363	0.000
168	B	167	GLU	-1	-0.857	-0.914	1.658	-147.794	-150.086	22.277	-11.179	-8.806	-0.130
169	B	168	THR	0	-0.003	-0.021	5.510	6.631	6.631	0.000	0.000	0.000	0.000
170	B	169	MET	0	-0.028	-0.017	7.802	4.623	4.623	0.000	0.000	0.000	0.000
171	B	170	SER	0	-0.006	0.000	7.905	3.677	3.677	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.020	0.010	5.521	1.869	1.869	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.019	-0.018	10.164	3.426	3.426	0.000	0.000	0.000	0.000
174	B	173	PHE	0	-0.017	-0.035	12.778	2.377	2.377	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.005	0.004	10.738	3.880	3.880	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.018	0.010	13.719	2.811	2.811	0.000	0.000	0.000	0.000
177	B	176	ALA	0	-0.014	-0.007	16.902	1.372	1.372	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.038	0.000	19.187	0.109	0.109	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.018	-0.011	17.330	0.148	0.148	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.843	-0.919	21.366	-23.482	-23.482	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.017	-0.014	23.581	-0.195	-0.195	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.031	0.008	21.538	0.215	0.215	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.938	0.954	23.315	20.428	20.428	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.807	0.926	15.461	30.312	30.312	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.023	0.000	22.727	0.081	0.081	0.000	0.000	0.000	0.000
186	B	185	LEU	0	0.001	-0.002	19.082	-0.388	-0.388	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.011	-0.003	23.537	0.667	0.667	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.010	-0.007	21.560	-0.878	-0.878	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.037	0.014	24.199	0.796	0.796	0.000	0.000	0.000	0.000
190	B	189	CYS	0	-0.051	-0.025	25.535	-0.586	-0.586	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.986	0.984	27.059	18.370	18.370	0.000	0.000	0.000	0.000
192	B	191	THR	0	0.012	-0.005	29.417	0.535	0.535	0.000	0.000	0.000	0.000
193	B	192	CYS	0	0.029	0.004	27.269	0.386	0.386	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.062	0.062	30.146	0.276	0.276	0.000	0.000	0.000	0.000
195	B	194	GLN	0	-0.006	-0.007	28.561	-0.868	-0.868	0.000	0.000	0.000	0.000
196	B	195	GLN	0	0.016	0.012	25.823	0.599	0.599	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.015	0.009	26.043	-0.580	-0.580	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.019	-0.012	22.364	0.060	0.060	0.000	0.000	0.000	0.000
199	B	198	THR	0	-0.022	-0.019	24.730	0.168	0.168	0.000	0.000	0.000	0.000
200	B	199	LEU	0	0.001	0.010	18.525	-0.033	-0.033	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.877	0.922	20.802	23.489	23.489	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.068	0.052	19.382	-0.936	-0.936	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.037	0.006	12.733	-0.152	-0.152	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.919	-0.962	15.223	-31.708	-31.708	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.054	-0.030	16.464	0.012	0.012	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.030	0.021	15.401	0.602	0.602	0.000	0.000	0.000	0.000
207	B	206	MET	0	-0.006	0.019	9.710	-1.062	-1.062	0.000	0.000	0.000	0.000
208	B	207	TYR	0	-0.019	-0.020	11.889	1.822	1.822	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.019	0.010	4.304	-1.588	-1.367	0.000	-0.011	-0.210	0.000
210	B	209	GLY	0	-0.034	-0.033	9.512	1.830	1.830	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.011	-0.012	10.309	-0.016	-0.016	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.058	0.044	7.234	0.097	0.097	0.000	0.000	0.000	0.000
213	B	212	SER	0	-0.010	0.022	11.290	1.621	1.621	0.000	0.000	0.000	0.000
214	B	213	TYR	0	-0.003	-0.055	15.133	-0.133	-0.133	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.836	-0.935	17.413	-22.714	-22.714	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.009	-0.007	16.969	1.204	1.204	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.020	-0.007	16.928	0.430	0.430	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.876	0.971	18.866	24.495	24.495	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.882	0.941	21.990	24.343	24.343	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.007	0.003	21.634	0.866	0.866	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.078	-0.040	16.274	-0.584	-0.584	0.000	0.000	0.000	0.000
222	B	221	GLN	0	0.012	0.010	18.244	0.852	0.852	0.000	0.000	0.000	0.000
223	B	222	ILE	0	-0.029	-0.007	15.451	-1.812	-1.812	0.000	0.000	0.000	0.000
224	B	223	PRO	0	0.029	0.011	15.721	1.397	1.397	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.015	-0.003	18.681	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.068	0.023	21.785	0.039	0.039	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.060	-0.016	23.646	0.463	0.463	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.029	0.025	23.702	0.667	0.667	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.888	0.933	23.596	18.693	18.693	0.000	0.000	0.000	0.000
230	B	229	GLN	0	0.000	-0.005	19.567	-0.405	-0.405	0.000	0.000	0.000	0.000
231	B	230	ALA	0	-0.025	-0.017	21.325	1.050	1.050	0.000	0.000	0.000	0.000
232	B	231	THR	0	0.005	-0.005	21.130	-0.830	-0.830	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.914	0.970	15.935	31.442	31.442	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.036	0.020	20.714	-0.592	-0.592	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.038	-0.009	20.223	0.262	0.262	0.000	0.000	0.000	0.000
236	B	235	VAL	0	-0.026	-0.019	22.731	0.615	0.615	0.000	0.000	0.000	0.000
237	B	236	GLN	0	0.001	-0.025	25.157	0.618	0.618	0.000	0.000	0.000	0.000
238	B	237	GLN	0	-0.036	-0.024	19.882	-1.294	-1.294	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.791	-0.861	23.835	-19.498	-19.498	0.000	0.000	0.000	0.000
240	B	239	SER	0	0.004	-0.011	20.015	-0.368	-0.368	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.067	0.049	21.252	0.298	0.298	0.000	0.000	0.000	0.000
242	B	241	PHE	0	-0.015	-0.008	15.831	-0.071	-0.071	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.027	0.013	16.248	-0.085	-0.085	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.017	0.009	7.831	0.231	0.231	0.000	0.000	0.000	0.000
245	B	244	MET	0	-0.068	0.018	11.492	-0.012	-0.012	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.027	-0.009	5.971	-0.183	-0.183	0.000	0.000	0.000	0.000
247	B	246	ALA	0	0.014	0.002	6.086	2.611	2.611	0.000	0.000	0.000	0.000
248	B	247	PRO	0	0.014	0.019	3.149	-4.858	-3.073	0.186	-0.593	-1.377	0.006
249	B	248	PRO	0	-0.026	-0.004	2.497	-4.487	-0.109	5.987	-2.005	-8.360	0.011
250	B	249	ALA	0	0.012	0.014	2.962	-8.981	-7.053	0.644	-1.053	-1.519	-0.011
251	B	250	GLN	0	-0.033	-0.025	3.312	-4.446	-3.383	0.030	-0.277	-0.816	-0.002
252	B	251	TYR	0	-0.007	-0.016	5.249	2.345	2.376	-0.001	-0.003	-0.028	0.000
253	B	252	GLU	-1	-0.865	-0.935	8.921	-28.611	-28.611	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.026	-0.003	12.098	0.455	0.455	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.918	0.954	14.676	27.077	27.077	0.000	0.000	0.000	0.000
256	B	255	HIS	0	0.001	-0.005	18.344	-0.356	-0.356	0.000	0.000	0.000	0.000
257	B	256	GLY	0	0.018	0.012	21.034	0.604	0.604	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.097	-0.058	18.996	-0.040	-0.040	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.059	-0.028	14.808	-0.705	-0.705	0.000	0.000	0.000	0.000
260	B	259	THR	0	-0.003	-0.003	17.017	0.970	0.970	0.000	0.000	0.000	0.000
261	B	260	CYS	0	0.005	0.005	13.002	0.823	0.823	0.000	0.000	0.000	0.000
262	B	261	ALA	0	-0.006	-0.002	10.503	-0.462	-0.462	0.000	0.000	0.000	0.000
263	B	262	SER	0	0.009	0.007	5.979	2.270	2.270	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.739	-0.819	6.910	-46.811	-46.811	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.017	-0.017	2.515	-8.645	-2.349	6.375	-2.705	-9.967	-0.024
266	B	265	THR	0	-0.014	-0.002	3.614	-8.288	-7.705	0.003	-0.086	-0.499	0.000
267	B	266	GLY	0	0.047	0.024	2.932	3.771	4.441	0.034	-0.211	-0.493	0.000
268	B	267	ASN	0	0.035	0.001	2.371	-32.220	-26.975	3.002	-2.946	-5.301	-0.036
269	B	268	TYR	0	0.077	0.040	2.068	-13.870	-4.091	10.431	-5.155	-15.056	-0.007
270	B	269	GLN	0	0.038	0.014	1.903	-28.168	-26.059	17.930	-6.808	-13.230	0.038
271	B	270	CYS	0	-0.060	-0.017	3.285	-2.061	-1.947	0.049	0.899	-1.061	0.003
272	B	271	GLY	0	0.003	0.024	3.447	1.114	1.498	0.002	-0.059	-0.327	0.000
273	B	272	HIS	0	-0.008	-0.022	5.193	0.999	1.108	-0.001	-0.003	-0.105	0.000
274	B	273	TYR	0	0.012	-0.019	2.366	-7.354	-4.844	1.392	-1.067	-2.834	-0.010
275	B	274	LYS	1	0.852	0.957	7.255	41.824	41.824	0.000	0.000	0.000	0.000
276	B	275	HIS	0	0.052	0.027	9.599	-0.579	-0.579	0.000	0.000	0.000	0.000
277	B	276	ILE	0	-0.002	0.004	11.380	1.532	1.532	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.003	-0.019	14.182	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	278	SER	0	0.018	-0.002	17.025	0.503	0.503	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.839	0.925	19.844	25.258	25.258	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.777	-0.867	23.229	-21.462	-21.462	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.022	-0.015	22.475	0.187	0.187	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.017	0.019	16.370	-0.436	-0.436	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.064	-0.073	19.221	0.687	0.687	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.040	-0.026	12.793	-1.528	-1.528	0.000	0.000	0.000	0.000
286	B	285	ILE	0	0.002	-0.006	15.500	1.322	1.322	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.771	-0.865	13.394	-37.955	-37.955	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.048	0.027	13.831	1.086	1.086	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.061	-0.029	14.908	0.831	0.831	0.000	0.000	0.000	0.000
290	B	289	LEU	0	-0.042	-0.011	17.114	1.356	1.356	0.000	0.000	0.000	0.000
291	B	290	LEU	0	-0.005	0.004	18.314	-0.952	-0.952	0.000	0.000	0.000	0.000
292	B	291	THR	0	-0.011	-0.004	16.649	0.532	0.532	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.949	0.992	18.686	20.376	20.376	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.021	-0.031	16.310	0.065	0.065	0.000	0.000	0.000	0.000
295	B	294	SER	0	0.019	0.011	19.037	-0.083	-0.083	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.882	-0.948	16.439	-25.372	-25.372	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.026	-0.030	9.748	0.930	0.930	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.912	0.967	9.795	29.376	29.376	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.030	0.016	6.568	0.704	0.704	0.000	0.000	0.000	0.000
300	B	299	PRO	0	-0.020	0.001	2.413	-0.878	0.216	0.620	-0.369	-1.345	-0.002
301	B	300	ILE	0	0.015	0.010	4.554	0.133	0.295	0.000	-0.024	-0.139	0.000
302	B	301	THR	0	-0.009	-0.017	2.540	-5.274	-4.371	1.593	-0.602	-1.894	-0.006
303	B	302	ASP	-1	-0.704	-0.822	4.752	-57.951	-57.866	-0.001	-0.007	-0.077	0.000
304	B	303	VAL	0	0.009	0.010	7.425	0.976	0.976	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.021	0.006	9.642	0.143	0.143	0.000	0.000	0.000	0.000
306	B	305	TYR	0	0.022	-0.015	13.864	1.381	1.381	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.903	0.947	17.526	24.411	24.411	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.808	-0.872	20.552	-23.255	-23.255	0.000	0.000	0.000	0.000
309	B	308	ASN	0	0.001	0.003	22.941	0.647	0.647	0.000	0.000	0.000	0.000
310	B	309	SER	0	-0.020	-0.024	26.049	-0.078	-0.078	0.000	0.000	0.000	0.000
311	B	310	TYR	0	0.010	-0.001	24.353	0.255	0.255	0.000	0.000	0.000	0.000
312	B	311	THR	0	-0.019	-0.023	26.750	-0.175	-0.175	0.000	0.000	0.000	0.000
313	B	312	THR	0	-0.025	0.000	27.239	0.344	0.344	0.000	0.000	0.000	0.000
314	B	313	THR	0	0.002	-0.012	28.851	0.332	0.332	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.068	-0.024	26.908	0.456	0.456	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.044	0.037	31.114	0.958	0.958	0.000	0.000	0.000	0.000
317	B	501	HOH	0	0.044	0.032	12.947	0.196	0.196	0.000	0.000	0.000	0.000
318	B	502	HOH	0	-0.066	-0.054	29.311	0.063	0.063	0.000	0.000	0.000	0.000
319	B	503	HOH	0	-0.017	-0.032	21.691	-0.258	-0.258	0.000	0.000	0.000	0.000
320	B	506	HOH	0	-0.051	-0.041	30.582	0.073	0.073	0.000	0.000	0.000	0.000
321	B	507	HOH	0	-0.010	-0.025	7.722	0.875	0.875	0.000	0.000	0.000	0.000
322	B	508	HOH	0	-0.016	-0.011	16.639	0.604	0.604	0.000	0.000	0.000	0.000
323	B	509	HOH	0	-0.017	-0.020	6.128	0.363	0.363	0.000	0.000	0.000	0.000
324	B	510	HOH	0	-0.019	-0.020	2.636	-0.460	1.211	0.547	-1.079	-1.140	-0.009
325	B	511	HOH	0	-0.002	-0.004	5.496	0.440	0.440	0.000	0.000	0.000	0.000
326	B	512	HOH	0	-0.040	-0.038	2.986	-3.488	-2.589	0.173	-0.526	-0.547	-0.004
327	B	513	HOH	0	-0.048	-0.053	21.965	-0.251	-0.251	0.000	0.000	0.000	0.000
328	B	514	HOH	0	0.018	0.004	15.672	-0.023	-0.023	0.000	0.000	0.000	0.000
329	B	516	HOH	0	-0.015	-0.011	36.600	-0.192	-0.192	0.000	0.000	0.000	0.000
330	B	517	HOH	0	-0.012	-0.010	8.447	0.168	0.168	0.000	0.000	0.000	0.000
331	B	518	HOH	0	-0.024	-0.018	24.635	0.157	0.157	0.000	0.000	0.000	0.000
332	B	519	HOH	0	-0.021	-0.033	9.712	1.139	1.139	0.000	0.000	0.000	0.000
333	B	520	HOH	0	-0.029	-0.037	10.662	0.561	0.561	0.000	0.000	0.000	0.000
334	B	521	HOH	0	-0.019	-0.025	8.997	0.783	0.783	0.000	0.000	0.000	0.000
335	B	522	HOH	0	-0.012	-0.013	12.113	-0.507	-0.507	0.000	0.000	0.000	0.000
336	B	523	HOH	0	-0.038	-0.033	22.227	0.036	0.036	0.000	0.000	0.000	0.000
337	B	524	HOH	0	0.015	0.014	12.127	0.199	0.199	0.000	0.000	0.000	0.000
338	B	525	HOH	0	-0.010	-0.016	3.208	-3.498	-2.980	0.068	-0.254	-0.332	-0.001
339	B	526	HOH	0	0.008	0.011	22.649	-0.184	-0.184	0.000	0.000	0.000	0.000
340	B	527	HOH	0	-0.021	-0.018	11.524	0.305	0.305	0.000	0.000	0.000	0.000
341	B	528	HOH	0	-0.022	-0.023	16.762	0.415	0.415	0.000	0.000	0.000	0.000
342	B	529	HOH	0	-0.034	-0.028	27.286	-0.058	-0.058	0.000	0.000	0.000	0.000
343	B	530	HOH	0	0.013	-0.005	13.590	0.330	0.330	0.000	0.000	0.000	0.000
344	B	531	HOH	0	-0.059	-0.042	3.156	-0.484	-0.199	0.017	-0.089	-0.212	0.000
345	B	533	HOH	0	-0.003	-0.032	13.717	0.731	0.731	0.000	0.000	0.000	0.000
346	B	535	HOH	0	-0.014	-0.026	8.768	0.116	0.116	0.000	0.000	0.000	0.000
347	B	536	HOH	0	-0.034	-0.041	2.197	-12.818	-12.311	5.745	-2.546	-3.706	-0.037
348	B	537	HOH	0	0.025	0.015	23.371	-0.202	-0.202	0.000	0.000	0.000	0.000
349	B	538	HOH	0	0.004	0.001	23.352	-0.068	-0.068	0.000	0.000	0.000	0.000
350	B	539	HOH	0	0.021	0.015	17.405	-0.063	-0.063	0.000	0.000	0.000	0.000
351	B	540	HOH	0	0.024	0.011	21.459	-0.205	-0.205	0.000	0.000	0.000	0.000
352	B	541	HOH	0	0.027	0.017	53.791	0.002	0.002	0.000	0.000	0.000	0.000
353	B	543	HOH	0	-0.024	-0.034	12.298	0.478	0.478	0.000	0.000	0.000	0.000
354	B	544	HOH	0	-0.045	-0.044	16.620	0.445	0.445	0.000	0.000	0.000	0.000
355	B	545	HOH	0	0.020	0.004	15.050	0.350	0.350	0.000	0.000	0.000	0.000
356	B	546	HOH	0	0.000	-0.001	3.227	0.087	0.999	0.693	-0.564	-1.041	-0.003
357	B	547	HOH	0	0.048	0.031	22.965	-0.254	-0.254	0.000	0.000	0.000	0.000
358	B	548	HOH	0	0.019	0.003	5.969	-1.331	-1.331	0.000	0.000	0.000	0.000
359	B	550	HOH	0	-0.012	-0.006	13.856	-0.344	-0.344	0.000	0.000	0.000	0.000
360	B	552	HOH	0	-0.040	-0.028	2.983	0.436	2.287	0.106	-0.946	-1.012	-0.005
361	B	553	HOH	0	0.032	0.018	29.288	-0.266	-0.266	0.000	0.000	0.000	0.000
362	B	554	HOH	0	-0.018	-0.012	12.052	-1.216	-1.216	0.000	0.000	0.000	0.000
363	B	555	HOH	0	0.007	-0.013	11.671	-0.927	-0.927	0.000	0.000	0.000	0.000
364	B	557	HOH	0	0.028	0.017	31.502	0.149	0.149	0.000	0.000	0.000	0.000
365	B	558	HOH	0	0.021	0.006	17.101	0.447	0.447	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #366(B:404:XT7 )