FMO DATABASE

FMODB ID: YQ5K2

Calculation Name: 7LBS-B-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: XR8

PDB ID: 7LBS

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	321
LigandCharge	XR8=2
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4710131.64379
FMO2-HF: Nuclear repulsion	4580193.436544
FMO2-HF: Total energy	-129938.207246
FMO2-MP2: Total energy	-130308.212215

3D Structure

Snapshot

Ligand structure

XR8

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-271.395	-233.961	111.779	-50.220	-98.996	0.343

Interactive mode: IFIE and PIEDA for fragment #321(B:401:XR8 )

Summations of interaction energy for fragment #321(B:401:XR8 )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-271.395	-233.961	111.779	-50.22	-98.996	-0.343

Interaction energy analysis for fragmet #321(B:401:XR8 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.658 / q_NPA : 1.831

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	-0.011	-0.028	51.557	0.105	0.105	0.000	0.000	0.000	0.000
2	B	1	GLU	-1	-0.858	-0.891	50.993	-11.496	-11.496	0.000	0.000	0.000	0.000
3	B	2	VAL	0	0.014	0.008	48.463	-0.178	-0.178	0.000	0.000	0.000	0.000
4	B	3	ARG	1	0.848	0.909	46.314	12.166	12.166	0.000	0.000	0.000	0.000
5	B	4	THR	0	0.020	0.010	45.356	-0.114	-0.114	0.000	0.000	0.000	0.000
6	B	5	ILE	0	-0.046	-0.008	40.242	0.158	0.158	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.939	0.965	43.025	12.315	12.315	0.000	0.000	0.000	0.000
8	B	7	VAL	0	-0.014	-0.006	37.521	-0.091	-0.091	0.000	0.000	0.000	0.000
9	B	8	PHE	0	0.020	0.009	36.676	0.253	0.253	0.000	0.000	0.000	0.000
10	B	9	THR	0	0.012	0.005	34.006	-0.270	-0.270	0.000	0.000	0.000	0.000
11	B	10	THR	0	-0.003	-0.019	30.287	0.032	0.032	0.000	0.000	0.000	0.000
12	B	11	VAL	0	0.027	0.009	27.724	-0.393	-0.393	0.000	0.000	0.000	0.000
13	B	12	ASP	-1	-0.702	-0.847	26.914	-18.979	-18.979	0.000	0.000	0.000	0.000
14	B	13	ASN	0	-0.087	-0.032	28.285	-0.140	-0.140	0.000	0.000	0.000	0.000
15	B	14	ILE	0	-0.055	-0.013	29.493	0.175	0.175	0.000	0.000	0.000	0.000
16	B	15	ASN	0	-0.064	-0.030	32.606	1.036	1.036	0.000	0.000	0.000	0.000
17	B	16	LEU	0	-0.024	0.007	33.976	-0.276	-0.276	0.000	0.000	0.000	0.000
18	B	17	HIS	1	0.808	0.879	34.313	16.360	16.360	0.000	0.000	0.000	0.000
19	B	18	THR	0	-0.016	0.003	38.357	-0.070	-0.070	0.000	0.000	0.000	0.000
20	B	19	GLN	0	-0.008	0.005	37.992	0.365	0.365	0.000	0.000	0.000	0.000
21	B	20	VAL	0	-0.002	-0.008	41.084	0.093	0.093	0.000	0.000	0.000	0.000
22	B	21	VAL	0	-0.010	0.006	38.419	-0.106	-0.106	0.000	0.000	0.000	0.000
23	B	22	ASP	-1	-0.752	-0.877	41.792	-12.541	-12.541	0.000	0.000	0.000	0.000
24	B	23	MET	0	-0.030	-0.018	42.155	-0.386	-0.386	0.000	0.000	0.000	0.000
25	B	24	SER	0	-0.075	-0.067	42.637	-0.193	-0.193	0.000	0.000	0.000	0.000
26	B	25	MET	0	0.015	0.036	40.568	-0.117	-0.117	0.000	0.000	0.000	0.000
27	B	26	THR	0	-0.008	-0.022	35.658	-0.029	-0.029	0.000	0.000	0.000	0.000
28	B	27	TYR	0	0.064	-0.003	33.576	0.223	0.223	0.000	0.000	0.000	0.000
29	B	28	GLY	0	0.016	-0.032	32.768	-0.092	-0.092	0.000	0.000	0.000	0.000
30	B	29	GLN	0	-0.116	-0.052	33.520	-0.098	-0.098	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.009	0.004	36.962	0.304	0.304	0.000	0.000	0.000	0.000
32	B	31	PHE	0	0.012	0.003	34.082	0.194	0.194	0.000	0.000	0.000	0.000
33	B	32	GLY	0	0.057	0.045	32.324	-0.356	-0.356	0.000	0.000	0.000	0.000
34	B	33	PRO	0	-0.042	-0.048	27.135	0.088	0.088	0.000	0.000	0.000	0.000
35	B	34	THR	0	0.012	0.005	29.172	0.178	0.178	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.004	-0.014	24.183	-0.167	-0.167	0.000	0.000	0.000	0.000
37	B	36	LEU	0	0.003	0.011	27.823	0.196	0.196	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.840	-0.918	26.870	-20.251	-20.251	0.000	0.000	0.000	0.000
39	B	38	GLY	0	0.066	0.029	23.350	-0.433	-0.433	0.000	0.000	0.000	0.000
40	B	39	ALA	0	-0.067	-0.021	23.290	-0.664	-0.664	0.000	0.000	0.000	0.000
41	B	40	ASP	-1	-0.829	-0.894	25.002	-19.276	-19.276	0.000	0.000	0.000	0.000
42	B	41	VAL	0	0.012	0.003	26.816	0.302	0.302	0.000	0.000	0.000	0.000
43	B	42	THR	0	0.007	0.017	28.366	0.718	0.718	0.000	0.000	0.000	0.000
44	B	43	LYS	1	0.903	0.962	28.808	18.772	18.772	0.000	0.000	0.000	0.000
45	B	44	ILE	0	-0.011	-0.002	31.931	0.247	0.247	0.000	0.000	0.000	0.000
46	B	45	LYS	1	0.847	0.909	34.573	13.762	13.762	0.000	0.000	0.000	0.000
47	B	46	PRO	0	0.014	0.021	37.855	-0.177	-0.177	0.000	0.000	0.000	0.000
48	B	47	HIS	0	-0.049	-0.026	36.976	0.156	0.156	0.000	0.000	0.000	0.000
49	B	48	ASN	0	0.066	0.015	39.952	-0.112	-0.112	0.000	0.000	0.000	0.000
50	B	49	SER	0	-0.002	0.000	38.187	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	50	HIS	0	0.017	0.017	34.831	-0.059	-0.059	0.000	0.000	0.000	0.000
52	B	51	GLU	-1	-0.821	-0.894	38.216	-13.144	-13.144	0.000	0.000	0.000	0.000
53	B	52	GLY	0	-0.002	-0.003	40.399	0.025	0.025	0.000	0.000	0.000	0.000
54	B	53	LYS	1	0.856	0.940	34.668	15.373	15.373	0.000	0.000	0.000	0.000
55	B	54	THR	0	0.019	0.003	31.995	0.399	0.399	0.000	0.000	0.000	0.000
56	B	55	PHE	0	-0.040	-0.020	31.361	-0.442	-0.442	0.000	0.000	0.000	0.000
57	B	56	TYR	0	0.054	0.015	26.835	0.163	0.163	0.000	0.000	0.000	0.000
58	B	57	VAL	0	-0.006	-0.005	29.112	-0.023	-0.023	0.000	0.000	0.000	0.000
59	B	58	LEU	0	0.002	-0.002	25.088	-0.494	-0.494	0.000	0.000	0.000	0.000
60	B	59	PRO	0	0.012	-0.008	26.966	0.540	0.540	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.016	0.002	29.852	-0.498	-0.498	0.000	0.000	0.000	0.000
62	B	61	ASP	-1	-0.827	-0.919	32.864	-15.407	-15.407	0.000	0.000	0.000	0.000
63	B	62	ASP	-1	-0.829	-0.924	32.875	-16.834	-16.834	0.000	0.000	0.000	0.000
64	B	63	THR	0	-0.011	-0.007	33.169	-0.198	-0.198	0.000	0.000	0.000	0.000
65	B	64	LEU	0	-0.012	-0.007	31.349	-0.389	-0.389	0.000	0.000	0.000	0.000
66	B	65	ARG	1	0.811	0.898	28.781	17.011	17.011	0.000	0.000	0.000	0.000
67	B	66	VAL	0	0.018	0.022	28.330	-0.716	-0.716	0.000	0.000	0.000	0.000
68	B	67	GLU	-1	-0.767	-0.869	29.262	-17.248	-17.248	0.000	0.000	0.000	0.000
69	B	68	ALA	0	-0.032	-0.016	25.553	-0.533	-0.533	0.000	0.000	0.000	0.000
70	B	69	PHE	0	-0.028	-0.010	23.046	-0.935	-0.935	0.000	0.000	0.000	0.000
71	B	70	GLU	-1	-0.903	-0.962	24.812	-18.612	-18.612	0.000	0.000	0.000	0.000
72	B	71	TYR	0	-0.064	-0.048	25.152	-0.551	-0.551	0.000	0.000	0.000	0.000
73	B	72	TYR	0	-0.067	-0.069	20.600	-1.010	-1.010	0.000	0.000	0.000	0.000
74	B	73	HIS	0	-0.008	0.017	20.124	-2.178	-2.178	0.000	0.000	0.000	0.000
75	B	74	THR	0	0.004	0.000	17.794	-0.514	-0.514	0.000	0.000	0.000	0.000
76	B	75	THR	0	0.048	0.013	20.454	0.931	0.931	0.000	0.000	0.000	0.000
77	B	76	ASP	-1	-0.820	-0.858	16.649	-28.543	-28.543	0.000	0.000	0.000	0.000
78	B	77	PRO	0	0.033	0.007	19.776	0.053	0.053	0.000	0.000	0.000	0.000
79	B	78	SER	0	-0.061	-0.042	17.670	-0.044	-0.044	0.000	0.000	0.000	0.000
80	B	79	PHE	0	-0.011	-0.008	15.999	-0.419	-0.419	0.000	0.000	0.000	0.000
81	B	80	LEU	0	0.043	0.021	18.788	-0.606	-0.606	0.000	0.000	0.000	0.000
82	B	81	GLY	0	0.049	0.027	21.442	0.082	0.082	0.000	0.000	0.000	0.000
83	B	82	ARG	1	0.803	0.879	13.676	32.638	32.638	0.000	0.000	0.000	0.000
84	B	83	TYR	0	0.052	0.029	17.307	-0.819	-0.819	0.000	0.000	0.000	0.000
85	B	84	MET	0	-0.038	0.004	18.773	0.198	0.198	0.000	0.000	0.000	0.000
86	B	85	SER	0	-0.018	-0.024	17.829	0.430	0.430	0.000	0.000	0.000	0.000
87	B	86	ALA	0	-0.024	-0.010	15.276	-0.108	-0.108	0.000	0.000	0.000	0.000
88	B	87	LEU	0	0.012	0.002	16.731	-0.028	-0.028	0.000	0.000	0.000	0.000
89	B	88	ASN	0	-0.011	-0.008	19.746	1.002	1.002	0.000	0.000	0.000	0.000
90	B	89	HIS	0	0.000	-0.010	16.512	0.907	0.907	0.000	0.000	0.000	0.000
91	B	90	THR	0	0.027	0.006	15.234	0.702	0.702	0.000	0.000	0.000	0.000
92	B	91	LYS	1	0.797	0.897	17.797	21.063	21.063	0.000	0.000	0.000	0.000
93	B	92	LYS	1	0.883	0.947	20.326	22.815	22.815	0.000	0.000	0.000	0.000
94	B	93	TRP	0	-0.070	-0.041	12.085	-0.119	-0.119	0.000	0.000	0.000	0.000
95	B	94	LYS	1	0.887	0.948	18.870	23.141	23.141	0.000	0.000	0.000	0.000
96	B	95	TYR	0	0.056	-0.004	16.610	-1.587	-1.587	0.000	0.000	0.000	0.000
97	B	96	PRO	0	-0.027	-0.003	19.027	0.792	0.792	0.000	0.000	0.000	0.000
98	B	97	GLN	0	0.096	0.052	20.787	-1.357	-1.357	0.000	0.000	0.000	0.000
99	B	98	VAL	0	-0.016	-0.009	19.333	0.651	0.651	0.000	0.000	0.000	0.000
100	B	99	ASN	0	0.019	0.003	21.437	-0.923	-0.923	0.000	0.000	0.000	0.000
101	B	100	GLY	0	0.012	-0.003	23.536	-0.065	-0.065	0.000	0.000	0.000	0.000
102	B	101	LEU	0	-0.023	0.008	18.861	0.214	0.214	0.000	0.000	0.000	0.000
103	B	102	THR	0	0.007	-0.012	19.336	0.245	0.245	0.000	0.000	0.000	0.000
104	B	103	SER	0	0.005	-0.016	15.925	-1.840	-1.840	0.000	0.000	0.000	0.000
105	B	104	ILE	0	-0.004	-0.004	12.669	1.154	1.154	0.000	0.000	0.000	0.000
106	B	105	LYS	1	0.908	0.958	14.613	24.321	24.321	0.000	0.000	0.000	0.000
107	B	106	TRP	0	0.023	0.021	9.464	1.308	1.308	0.000	0.000	0.000	0.000
108	B	107	ALA	0	-0.013	-0.021	12.807	1.864	1.864	0.000	0.000	0.000	0.000
109	B	108	ASP	-1	-0.859	-0.914	12.085	-31.684	-31.684	0.000	0.000	0.000	0.000
110	B	109	ASN	0	-0.014	-0.007	6.909	-1.735	-1.735	0.000	0.000	0.000	0.000
111	B	110	ASN	0	0.032	0.015	7.261	-4.233	-4.233	0.000	0.000	0.000	0.000
112	B	111	CYS	0	-0.020	0.011	6.262	-0.857	-0.857	0.000	0.000	0.000	0.000
113	B	112	TYR	0	0.051	0.020	4.355	-0.264	-0.042	-0.001	-0.015	-0.206	0.000
114	B	113	LEU	0	0.014	0.013	6.474	0.605	0.605	0.000	0.000	0.000	0.000
115	B	114	ALA	0	0.006	-0.011	9.721	1.634	1.634	0.000	0.000	0.000	0.000
116	B	115	THR	0	0.028	0.011	8.557	2.053	2.053	0.000	0.000	0.000	0.000
117	B	116	ALA	0	0.010	0.015	9.745	0.953	0.953	0.000	0.000	0.000	0.000
118	B	117	LEU	0	0.015	-0.002	11.387	1.691	1.691	0.000	0.000	0.000	0.000
119	B	118	LEU	0	-0.018	-0.003	13.925	1.834	1.834	0.000	0.000	0.000	0.000
120	B	119	THR	0	0.009	-0.015	11.907	1.321	1.321	0.000	0.000	0.000	0.000
121	B	120	LEU	0	-0.017	-0.009	14.460	1.370	1.370	0.000	0.000	0.000	0.000
122	B	121	GLN	0	-0.052	0.005	16.752	2.429	2.429	0.000	0.000	0.000	0.000
123	B	122	GLN	0	0.024	0.042	17.088	0.257	0.257	0.000	0.000	0.000	0.000
124	B	123	ILE	0	-0.075	-0.029	15.036	1.063	1.063	0.000	0.000	0.000	0.000
125	B	124	GLU	-1	-0.933	-0.959	19.073	-22.452	-22.452	0.000	0.000	0.000	0.000
126	B	125	LEU	0	0.005	-0.004	16.853	-0.600	-0.600	0.000	0.000	0.000	0.000
127	B	126	LYS	1	0.909	0.962	20.929	21.776	21.776	0.000	0.000	0.000	0.000
128	B	127	PHE	0	0.022	0.001	16.613	-0.453	-0.453	0.000	0.000	0.000	0.000
129	B	128	ASN	0	0.025	0.005	20.237	1.681	1.681	0.000	0.000	0.000	0.000
130	B	129	PRO	0	0.053	0.023	18.965	0.885	0.885	0.000	0.000	0.000	0.000
131	B	130	PRO	0	-0.022	-0.001	22.292	-0.563	-0.563	0.000	0.000	0.000	0.000
132	B	131	ALA	0	0.061	0.050	21.537	0.002	0.002	0.000	0.000	0.000	0.000
133	B	132	LEU	0	-0.057	-0.040	16.869	-0.317	-0.317	0.000	0.000	0.000	0.000
134	B	133	GLN	0	-0.022	-0.001	21.050	0.345	0.345	0.000	0.000	0.000	0.000
135	B	134	ASP	-1	-0.785	-0.868	24.102	-20.502	-20.502	0.000	0.000	0.000	0.000
136	B	135	ALA	0	-0.042	-0.027	21.412	0.262	0.262	0.000	0.000	0.000	0.000
137	B	136	TYR	0	-0.029	-0.024	19.834	0.319	0.319	0.000	0.000	0.000	0.000
138	B	137	TYR	0	-0.013	-0.013	21.976	0.036	0.036	0.000	0.000	0.000	0.000
139	B	138	ARG	1	0.824	0.887	24.469	21.091	21.091	0.000	0.000	0.000	0.000
140	B	139	ALA	0	0.018	0.007	19.783	0.178	0.178	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.867	0.954	21.920	21.957	21.957	0.000	0.000	0.000	0.000
142	B	141	ALA	0	-0.019	-0.001	23.434	0.349	0.349	0.000	0.000	0.000	0.000
143	B	142	GLY	0	0.016	0.006	23.062	0.655	0.655	0.000	0.000	0.000	0.000
144	B	143	GLU	-1	-0.878	-0.907	22.786	-20.347	-20.347	0.000	0.000	0.000	0.000
145	B	144	ALA	0	0.027	0.000	18.233	-0.205	-0.205	0.000	0.000	0.000	0.000
146	B	145	ALA	0	0.004	0.021	18.542	-1.224	-1.224	0.000	0.000	0.000	0.000
147	B	146	ASN	0	0.043	0.015	18.792	-0.573	-0.573	0.000	0.000	0.000	0.000
148	B	147	PHE	0	0.071	0.040	16.735	-0.829	-0.829	0.000	0.000	0.000	0.000
149	B	148	CYS	0	-0.018	-0.012	14.501	-1.738	-1.738	0.000	0.000	0.000	0.000
150	B	149	ALA	0	-0.022	0.003	14.150	-1.817	-1.817	0.000	0.000	0.000	0.000
151	B	150	LEU	0	0.002	0.003	15.843	-0.925	-0.925	0.000	0.000	0.000	0.000
152	B	151	ILE	0	0.010	0.014	11.104	-1.252	-1.252	0.000	0.000	0.000	0.000
153	B	152	LEU	0	-0.036	-0.016	9.679	-1.866	-1.866	0.000	0.000	0.000	0.000
154	B	153	ALA	0	0.017	0.020	11.629	-1.647	-1.647	0.000	0.000	0.000	0.000
155	B	154	TYR	0	-0.010	-0.028	13.069	-0.735	-0.735	0.000	0.000	0.000	0.000
156	B	155	CYS	0	-0.065	-0.030	7.884	-0.142	-0.142	0.000	0.000	0.000	0.000
157	B	156	ASN	0	-0.047	-0.021	8.002	-6.278	-6.278	0.000	0.000	0.000	0.000
158	B	157	LYS	1	0.847	0.931	4.075	66.810	66.985	-0.001	-0.009	-0.166	0.000
159	B	158	THR	0	-0.039	-0.026	8.760	4.262	4.262	0.000	0.000	0.000	0.000
160	B	159	VAL	0	0.036	-0.005	9.562	-2.071	-2.071	0.000	0.000	0.000	0.000
161	B	160	GLY	0	0.017	0.015	10.352	0.874	0.874	0.000	0.000	0.000	0.000
162	B	161	GLU	-1	-0.822	-0.871	5.219	-56.590	-56.590	0.000	0.000	0.000	0.000
163	B	162	LEU	0	-0.029	-0.008	2.292	-1.337	0.002	1.569	-0.647	-2.261	-0.002
164	B	163	GLY	0	0.014	-0.005	2.494	-10.768	-8.297	2.419	-1.929	-2.961	-0.024
165	B	164	ASP	-1	-0.842	-0.924	1.799	-118.181	-116.589	19.225	-7.208	-13.608	-0.069
166	B	165	VAL	0	0.053	0.029	3.908	2.798	3.347	0.107	0.202	-0.858	0.002
167	B	166	ARG	1	0.957	0.977	3.234	81.289	81.928	0.006	-0.060	-0.585	0.000
168	B	167	GLU	-1	-0.834	-0.881	1.756	-168.172	-173.190	28.899	-14.027	-9.855	-0.167
169	B	168	THR	0	-0.001	-0.027	5.348	7.775	7.891	-0.001	-0.002	-0.113	0.000
170	B	169	MET	0	-0.024	-0.007	8.012	5.224	5.224	0.000	0.000	0.000	0.000
171	B	170	SER	0	0.015	0.011	7.580	5.157	5.157	0.000	0.000	0.000	0.000
172	B	171	TYR	0	0.014	-0.013	6.037	2.474	2.474	0.000	0.000	0.000	0.000
173	B	172	LEU	0	-0.020	-0.004	10.184	3.668	3.668	0.000	0.000	0.000	0.000
174	B	173	PHE	0	0.003	-0.021	12.757	2.441	2.441	0.000	0.000	0.000	0.000
175	B	174	GLN	0	-0.024	-0.002	10.463	3.885	3.885	0.000	0.000	0.000	0.000
176	B	175	HIS	0	-0.068	-0.029	13.327	2.625	2.625	0.000	0.000	0.000	0.000
177	B	176	ALA	0	0.023	0.005	16.970	1.143	1.143	0.000	0.000	0.000	0.000
178	B	177	ASN	0	-0.066	-0.036	19.115	-0.040	-0.040	0.000	0.000	0.000	0.000
179	B	178	LEU	0	0.031	-0.004	17.037	-0.075	-0.075	0.000	0.000	0.000	0.000
180	B	179	ASP	-1	-0.845	-0.908	21.138	-23.582	-23.582	0.000	0.000	0.000	0.000
181	B	180	SER	0	-0.048	-0.033	23.605	0.076	0.076	0.000	0.000	0.000	0.000
182	B	181	CYS	0	-0.023	0.007	21.198	0.137	0.137	0.000	0.000	0.000	0.000
183	B	182	LYS	1	0.922	0.951	23.049	20.945	20.945	0.000	0.000	0.000	0.000
184	B	183	ARG	1	0.825	0.933	15.442	31.271	31.271	0.000	0.000	0.000	0.000
185	B	184	VAL	0	-0.031	-0.008	22.755	0.090	0.090	0.000	0.000	0.000	0.000
186	B	185	LEU	0	0.003	0.005	19.167	-0.285	-0.285	0.000	0.000	0.000	0.000
187	B	186	ASN	0	0.017	-0.014	23.573	0.701	0.701	0.000	0.000	0.000	0.000
188	B	187	VAL	0	-0.005	-0.006	21.919	-0.927	-0.927	0.000	0.000	0.000	0.000
189	B	188	VAL	0	0.038	0.021	24.495	0.842	0.842	0.000	0.000	0.000	0.000
190	B	189	CYS	0	-0.066	-0.031	25.746	-0.640	-0.640	0.000	0.000	0.000	0.000
191	B	190	LYS	1	0.964	0.978	27.665	17.955	17.955	0.000	0.000	0.000	0.000
192	B	191	THR	0	0.010	-0.002	30.371	0.314	0.314	0.000	0.000	0.000	0.000
193	B	192	CYS	0	0.009	-0.006	28.401	0.138	0.138	0.000	0.000	0.000	0.000
194	B	193	GLY	0	0.061	0.052	30.468	0.286	0.286	0.000	0.000	0.000	0.000
195	B	194	GLN	0	-0.022	-0.015	29.037	-0.750	-0.750	0.000	0.000	0.000	0.000
196	B	195	GLN	0	0.025	0.031	25.266	0.829	0.829	0.000	0.000	0.000	0.000
197	B	196	GLN	0	0.009	-0.007	26.669	-0.606	-0.606	0.000	0.000	0.000	0.000
198	B	197	THR	0	-0.017	-0.007	22.134	0.240	0.240	0.000	0.000	0.000	0.000
199	B	198	THR	0	-0.019	-0.022	24.581	0.167	0.167	0.000	0.000	0.000	0.000
200	B	199	LEU	0	-0.004	0.006	17.891	-0.102	-0.102	0.000	0.000	0.000	0.000
201	B	200	LYS	1	0.892	0.937	20.452	23.466	23.466	0.000	0.000	0.000	0.000
202	B	201	GLY	0	0.061	0.045	18.821	-0.851	-0.851	0.000	0.000	0.000	0.000
203	B	202	VAL	0	0.055	0.012	12.144	-0.075	-0.075	0.000	0.000	0.000	0.000
204	B	203	GLU	-1	-0.931	-0.965	14.174	-33.642	-33.642	0.000	0.000	0.000	0.000
205	B	204	ALA	0	-0.036	-0.022	15.795	0.137	0.137	0.000	0.000	0.000	0.000
206	B	205	VAL	0	0.050	0.031	15.389	0.681	0.681	0.000	0.000	0.000	0.000
207	B	206	MET	0	-0.001	0.010	9.240	-1.204	-1.204	0.000	0.000	0.000	0.000
208	B	207	TYR	0	0.003	0.009	12.063	1.928	1.928	0.000	0.000	0.000	0.000
209	B	208	MET	0	-0.022	0.013	4.442	-1.855	-1.647	0.000	-0.009	-0.199	0.000
210	B	209	GLY	0	-0.028	-0.023	9.201	1.659	1.659	0.000	0.000	0.000	0.000
211	B	210	THR	0	-0.028	-0.025	10.045	1.027	1.027	0.000	0.000	0.000	0.000
212	B	211	LEU	0	0.038	0.048	7.206	-0.210	-0.210	0.000	0.000	0.000	0.000
213	B	212	SER	0	-0.002	0.014	11.242	1.657	1.657	0.000	0.000	0.000	0.000
214	B	213	TYR	0	-0.008	-0.055	15.057	0.021	0.021	0.000	0.000	0.000	0.000
215	B	214	GLU	-1	-0.863	-0.952	17.382	-23.316	-23.316	0.000	0.000	0.000	0.000
216	B	215	GLN	0	-0.055	-0.028	16.584	1.009	1.009	0.000	0.000	0.000	0.000
217	B	216	PHE	0	-0.007	-0.011	16.855	0.520	0.520	0.000	0.000	0.000	0.000
218	B	217	LYS	1	0.906	0.976	18.803	25.110	25.110	0.000	0.000	0.000	0.000
219	B	218	LYS	1	0.893	0.954	21.866	24.742	24.742	0.000	0.000	0.000	0.000
220	B	219	GLY	0	0.027	0.014	21.649	0.828	0.828	0.000	0.000	0.000	0.000
221	B	220	VAL	0	-0.064	-0.038	16.296	-0.397	-0.397	0.000	0.000	0.000	0.000
222	B	221	GLN	0	-0.012	-0.014	18.727	0.955	0.955	0.000	0.000	0.000	0.000
223	B	222	ILE	0	0.001	-0.003	15.738	-1.854	-1.854	0.000	0.000	0.000	0.000
224	B	223	PRO	0	-0.006	0.000	15.702	1.479	1.479	0.000	0.000	0.000	0.000
225	B	224	CYS	0	-0.009	0.004	18.729	-0.248	-0.248	0.000	0.000	0.000	0.000
226	B	225	THR	0	0.062	0.013	21.774	-0.141	-0.141	0.000	0.000	0.000	0.000
227	B	226	CYS	0	-0.031	-0.020	23.339	0.155	0.155	0.000	0.000	0.000	0.000
228	B	227	GLY	0	0.086	0.056	22.879	0.378	0.378	0.000	0.000	0.000	0.000
229	B	228	LYS	1	0.876	0.947	23.870	20.460	20.460	0.000	0.000	0.000	0.000
230	B	229	GLN	0	-0.053	-0.031	20.500	-0.549	-0.549	0.000	0.000	0.000	0.000
231	B	230	ALA	0	0.020	0.007	21.413	0.994	0.994	0.000	0.000	0.000	0.000
232	B	231	THR	0	0.019	0.023	21.163	-1.288	-1.288	0.000	0.000	0.000	0.000
233	B	232	LYS	1	0.936	0.978	15.861	32.376	32.376	0.000	0.000	0.000	0.000
234	B	233	TYR	0	0.021	0.027	20.434	-1.112	-1.112	0.000	0.000	0.000	0.000
235	B	234	LEU	0	-0.048	-0.004	20.010	0.222	0.222	0.000	0.000	0.000	0.000
236	B	235	VAL	0	0.008	-0.015	22.831	0.540	0.540	0.000	0.000	0.000	0.000
237	B	236	GLN	0	0.016	-0.006	25.004	0.620	0.620	0.000	0.000	0.000	0.000
238	B	237	GLN	0	-0.041	-0.027	19.870	-1.622	-1.622	0.000	0.000	0.000	0.000
239	B	238	GLU	-1	-0.797	-0.868	23.729	-20.170	-20.170	0.000	0.000	0.000	0.000
240	B	239	SER	0	-0.003	-0.021	20.190	-0.433	-0.433	0.000	0.000	0.000	0.000
241	B	240	PRO	0	0.061	0.045	21.132	0.213	0.213	0.000	0.000	0.000	0.000
242	B	241	PHE	0	-0.023	-0.008	15.471	-0.033	-0.033	0.000	0.000	0.000	0.000
243	B	242	VAL	0	-0.011	0.017	16.103	0.115	0.115	0.000	0.000	0.000	0.000
244	B	243	MET	0	-0.034	0.004	7.726	0.210	0.210	0.000	0.000	0.000	0.000
245	B	244	MET	0	-0.095	-0.029	11.611	-0.141	-0.141	0.000	0.000	0.000	0.000
246	B	245	SER	0	0.044	-0.008	6.056	-0.349	-0.349	0.000	0.000	0.000	0.000
247	B	246	ALA	0	0.007	-0.019	6.109	2.512	2.512	0.000	0.000	0.000	0.000
248	B	247	PRO	0	-0.005	0.017	3.094	-4.784	-3.089	0.284	-0.555	-1.425	0.006
249	B	248	PRO	0	-0.007	0.005	2.397	-4.388	-0.132	5.459	-1.848	-7.868	0.007
250	B	249	ALA	0	0.033	0.024	2.659	-13.114	-9.873	0.822	-1.920	-2.143	-0.024
251	B	250	GLN	0	-0.028	-0.015	4.069	3.244	3.410	-0.001	-0.002	-0.163	0.000
252	B	251	TYR	0	0.025	0.011	6.267	2.331	2.331	0.000	0.000	0.000	0.000
253	B	252	GLU	-1	-0.863	-0.946	9.478	-28.631	-28.631	0.000	0.000	0.000	0.000
254	B	253	LEU	0	-0.062	-0.029	12.413	0.416	0.416	0.000	0.000	0.000	0.000
255	B	254	LYS	1	0.979	0.990	15.207	26.718	26.718	0.000	0.000	0.000	0.000
256	B	255	HIS	0	0.026	0.012	18.962	-0.491	-0.491	0.000	0.000	0.000	0.000
257	B	256	GLY	0	0.014	0.008	21.521	0.665	0.665	0.000	0.000	0.000	0.000
258	B	257	THR	0	-0.097	-0.058	19.525	0.014	0.014	0.000	0.000	0.000	0.000
259	B	258	PHE	0	-0.022	-0.006	14.710	-0.759	-0.759	0.000	0.000	0.000	0.000
260	B	259	THR	0	-0.030	-0.012	16.990	1.263	1.263	0.000	0.000	0.000	0.000
261	B	260	CYS	0	-0.028	-0.021	12.986	1.339	1.339	0.000	0.000	0.000	0.000
262	B	261	ALA	0	0.020	0.011	10.559	-0.378	-0.378	0.000	0.000	0.000	0.000
263	B	262	SER	0	-0.019	-0.013	6.166	2.250	2.250	0.000	0.000	0.000	0.000
264	B	263	GLU	-1	-0.826	-0.918	7.300	-48.426	-48.426	0.000	0.000	0.000	0.000
265	B	264	TYR	0	-0.043	-0.025	2.456	-7.602	-1.697	6.790	-2.836	-9.860	-0.027
266	B	265	THR	0	0.021	0.018	4.300	-8.182	-7.810	0.000	-0.050	-0.321	0.000
267	B	266	GLY	0	0.026	0.016	3.414	3.473	4.012	0.005	-0.155	-0.389	0.000
268	B	267	ASN	0	0.017	-0.012	2.262	-37.200	-32.291	3.837	-3.582	-5.163	-0.037
269	B	268	TYR	0	0.068	0.034	2.444	-16.897	-5.006	8.988	-4.286	-16.592	0.006
270	B	269	GLN	0	0.003	-0.024	1.910	-12.763	-16.114	22.763	-6.058	-13.354	0.048
271	B	270	CYS	0	-0.056	-0.023	3.374	-2.682	-2.334	0.052	0.559	-0.960	0.003
272	B	271	GLY	0	-0.002	0.010	3.361	0.822	1.251	0.004	-0.062	-0.371	0.000
273	B	272	HIS	0	-0.020	-0.036	4.839	0.306	0.461	-0.001	-0.004	-0.150	0.000
274	B	273	TYR	0	0.023	-0.004	2.459	-9.509	-7.346	1.373	-0.912	-2.623	-0.009
275	B	274	LYS	1	0.861	0.936	7.379	42.877	42.877	0.000	0.000	0.000	0.000
276	B	275	HIS	0	0.016	0.002	9.858	-3.922	-3.922	0.000	0.000	0.000	0.000
277	B	276	ILE	0	0.011	0.011	11.833	2.193	2.193	0.000	0.000	0.000	0.000
278	B	277	THR	0	-0.026	-0.039	14.437	0.001	0.001	0.000	0.000	0.000	0.000
279	B	278	SER	0	0.045	0.027	17.066	0.649	0.649	0.000	0.000	0.000	0.000
280	B	279	LYS	1	0.828	0.912	19.975	25.002	25.002	0.000	0.000	0.000	0.000
281	B	280	GLU	-1	-0.790	-0.865	23.454	-21.615	-21.615	0.000	0.000	0.000	0.000
282	B	281	THR	0	-0.002	-0.002	22.751	0.111	0.111	0.000	0.000	0.000	0.000
283	B	282	LEU	0	-0.027	0.010	16.932	-0.305	-0.305	0.000	0.000	0.000	0.000
284	B	283	TYR	0	-0.074	-0.081	19.458	0.596	0.596	0.000	0.000	0.000	0.000
285	B	284	CYS	0	-0.025	-0.007	13.724	-1.526	-1.526	0.000	0.000	0.000	0.000
286	B	285	ILE	0	-0.016	-0.015	15.680	1.115	1.115	0.000	0.000	0.000	0.000
287	B	286	ASP	-1	-0.784	-0.863	13.015	-39.444	-39.444	0.000	0.000	0.000	0.000
288	B	287	GLY	0	0.091	0.048	13.670	1.143	1.143	0.000	0.000	0.000	0.000
289	B	288	ALA	0	-0.045	-0.026	14.800	0.803	0.803	0.000	0.000	0.000	0.000
290	B	289	LEU	0	-0.040	-0.006	17.042	1.478	1.478	0.000	0.000	0.000	0.000
291	B	290	LEU	0	-0.012	0.007	17.920	-1.128	-1.128	0.000	0.000	0.000	0.000
292	B	291	THR	0	-0.010	-0.004	17.306	0.773	0.773	0.000	0.000	0.000	0.000
293	B	292	LYS	1	0.920	0.952	19.431	20.928	20.928	0.000	0.000	0.000	0.000
294	B	293	SER	0	-0.015	-0.021	17.085	0.292	0.292	0.000	0.000	0.000	0.000
295	B	294	SER	0	0.031	0.017	19.800	-0.314	-0.314	0.000	0.000	0.000	0.000
296	B	295	GLU	-1	-0.890	-0.943	16.845	-26.298	-26.298	0.000	0.000	0.000	0.000
297	B	296	TYR	0	-0.023	-0.041	10.462	1.012	1.012	0.000	0.000	0.000	0.000
298	B	297	LYS	1	0.876	0.965	10.818	29.031	29.031	0.000	0.000	0.000	0.000
299	B	298	GLY	0	0.048	0.029	7.493	0.716	0.716	0.000	0.000	0.000	0.000
300	B	299	PRO	0	-0.065	-0.032	2.853	-0.575	0.172	0.142	-0.157	-0.733	-0.001
301	B	300	ILE	0	0.042	0.024	4.872	-0.246	-0.147	-0.001	-0.006	-0.092	0.000
302	B	301	THR	0	-0.077	-0.054	2.479	-4.872	-3.777	1.335	-0.627	-1.803	-0.006
303	B	302	ASP	-1	-0.749	-0.881	4.815	-59.426	-59.319	-0.001	-0.005	-0.102	0.000
304	B	303	VAL	0	0.021	0.012	7.371	1.429	1.429	0.000	0.000	0.000	0.000
305	B	304	PHE	0	0.019	0.008	9.705	0.351	0.351	0.000	0.000	0.000	0.000
306	B	305	TYR	0	-0.008	-0.038	13.899	1.516	1.516	0.000	0.000	0.000	0.000
307	B	306	LYS	1	0.921	0.952	17.547	24.928	24.928	0.000	0.000	0.000	0.000
308	B	307	GLU	-1	-0.829	-0.883	20.648	-23.671	-23.671	0.000	0.000	0.000	0.000
309	B	308	ASN	0	-0.040	-0.023	23.152	0.738	0.738	0.000	0.000	0.000	0.000
310	B	309	SER	0	0.001	-0.020	25.971	-0.229	-0.229	0.000	0.000	0.000	0.000
311	B	310	TYR	0	-0.004	0.003	24.427	0.313	0.313	0.000	0.000	0.000	0.000
312	B	311	THR	0	0.009	-0.019	26.845	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	312	THR	0	-0.027	0.019	27.131	0.231	0.231	0.000	0.000	0.000	0.000
314	B	313	THR	0	-0.001	-0.010	28.847	0.375	0.375	0.000	0.000	0.000	0.000
315	B	314	ILE	0	-0.079	-0.035	27.016	0.568	0.568	0.000	0.000	0.000	0.000
316	B	315	LYS	0	0.098	0.053	31.098	-2.495	-2.495	0.000	0.000	0.000	0.000
317	B	501	HOH	0	-0.008	-0.011	6.780	0.390	0.390	0.000	0.000	0.000	0.000
318	B	502	HOH	0	-0.017	-0.012	1.896	-21.851	-21.476	7.707	-4.010	-4.072	-0.049
319	B	503	HOH	0	-0.003	-0.008	11.239	-0.062	-0.062	0.000	0.000	0.000	0.000
320	B	504	HOH	0	-0.015	-0.013	11.679	0.704	0.704	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #321(B:401:XR8 )