FMO DATABASE

FMODB ID: 1JR1Z

Calculation Name: 7L13-B-Xray89

Preferred Name:

Target Type:

Ligand Name: (5s)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2h-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3h,5h)-dione

ligand 3-letter code: XF7

PDB ID: 7L13

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	367
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4555770.240955
FMO2-HF: Nuclear repulsion	4429443.336464
FMO2-HF: Total energy	-126326.904491
FMO2-MP2: Total energy	-126681.859158

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )

Summations of interaction energy for fragment #1(B:1:SER )

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.
-8.304	-3.679	1.382	-3.065	-2.941	-0.013

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.003

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].
3	B	3	PHE	0	0.015	0.004	3.803	-2.677	-0.476	-0.018	-1.207	-0.976	0.006
4	B	4	ARG	1	0.893	0.939	6.732	1.682	1.682	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.876	0.931	9.967	0.453	0.453	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.027	0.001	8.595	0.090	0.090	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.018	0.012	13.399	0.079	0.079	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.007	-0.001	15.813	-0.090	-0.090	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.036	0.021	16.378	0.032	0.032	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.032	-0.010	18.768	0.025	0.025	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.016	0.022	22.070	0.039	0.039	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.884	0.931	23.444	0.377	0.377	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.039	0.026	25.426	0.029	0.029	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.743	-0.819	24.052	-0.346	-0.346	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.052	-0.012	28.208	0.021	0.021	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.032	-0.026	30.465	0.018	0.018	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.038	0.025	30.511	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.014	-0.005	33.384	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.033	0.022	36.983	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.010	-0.008	39.310	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.019	0.011	42.144	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.041	-0.005	45.163	0.005	0.005	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.003	0.006	48.044	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.015	-0.005	48.598	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.028	0.011	43.653	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.020	-0.029	40.766	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.047	-0.019	38.473	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.037	-0.032	34.792	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.018	0.001	36.804	0.006	0.006	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.005	-0.002	31.460	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.015	-0.014	35.286	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.005	0.005	32.441	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.799	-0.896	36.493	-0.156	-0.156	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.789	-0.870	38.971	-0.124	-0.124	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.022	-0.013	40.545	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.008	-0.005	38.876	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.026	-0.023	37.056	0.010	0.010	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.031	0.010	37.856	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.035	0.024	37.636	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.846	0.906	40.257	0.110	0.110	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.057	-0.047	39.479	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.029	0.013	42.853	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.061	-0.032	44.606	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.073	-0.030	47.267	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.011	-0.015	48.445	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.013	-0.035	49.114	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.859	-0.928	50.087	-0.071	-0.071	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.803	-0.872	51.093	-0.076	-0.076	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.051	-0.027	43.812	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.009	0.012	48.554	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.068	-0.052	50.946	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.023	0.053	48.261	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.055	0.032	51.530	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.026	-0.018	45.777	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.860	-0.907	50.817	-0.075	-0.075	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.826	-0.883	53.028	-0.065	-0.065	0.000	0.000	0.000	0.000
57	B	57	LEU	0	0.009	-0.018	51.882	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.069	-0.041	49.176	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.029	-0.005	52.575	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.757	0.855	56.126	0.066	0.066	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.836	0.942	50.847	0.087	0.087	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.068	0.020	54.357	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.024	0.012	51.755	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.035	0.016	51.090	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.080	-0.035	52.171	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.054	0.028	46.965	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.013	0.011	46.055	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.034	0.002	42.447	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	0.006	0.002	41.812	0.005	0.005	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.056	0.035	38.140	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.021	0.011	37.702	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.011	-0.019	38.313	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.038	-0.006	41.042	0.008	0.008	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.027	-0.012	42.847	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.009	-0.004	40.833	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.873	0.927	45.252	0.093	0.093	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.030	0.021	46.299	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.088	-0.055	48.512	0.006	0.006	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.002	-0.004	49.537	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.027	-0.006	47.984	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.008	0.005	47.165	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.006	0.005	45.721	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.027	0.030	41.114	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	ASN	0	0.015	0.024	41.520	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.046	-0.017	40.672	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.005	0.015	37.989	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.036	-0.018	41.261	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.894	0.934	41.577	0.117	0.117	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.002	-0.012	43.135	0.008	0.008	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.821	0.894	43.861	0.113	0.113	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.001	0.000	42.540	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.811	-0.904	45.836	-0.104	-0.104	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.048	-0.013	42.138	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.012	-0.004	40.697	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.009	0.010	34.061	0.003	0.003	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.003	0.011	36.689	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.852	0.923	31.653	0.199	0.199	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.012	0.012	31.772	-0.016	-0.016	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.040	-0.003	28.504	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.970	0.982	28.811	0.214	0.214	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.063	-0.037	28.976	-0.022	-0.022	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.972	0.989	28.768	0.249	0.249	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.003	0.008	30.771	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.010	-0.006	27.669	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.809	0.889	31.150	0.160	0.160	0.000	0.000	0.000	0.000
106	B	106	ILE	0	0.009	0.019	25.772	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.014	-0.004	27.446	0.031	0.031	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.004	-0.010	26.854	-0.021	-0.021	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.021	0.013	24.041	0.007	0.007	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.006	0.018	22.241	-0.019	-0.019	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.001	-0.020	17.947	0.024	0.024	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.005	0.009	21.024	0.009	0.009	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.025	0.021	19.292	-0.037	-0.037	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.008	0.012	21.540	0.038	0.038	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.007	0.009	23.813	-0.027	-0.027	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.049	0.043	25.957	0.028	0.028	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.069	-0.021	28.250	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.041	0.005	30.076	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.030	-0.017	34.262	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.014	0.011	35.146	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.018	-0.002	31.795	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.034	-0.039	27.740	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.047	-0.019	27.743	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.024	0.007	23.763	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.027	-0.012	19.630	0.017	0.017	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.010	0.004	19.501	-0.028	-0.028	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.010	0.010	16.306	0.045	0.045	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.070	-0.021	19.081	0.032	0.032	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.049	0.022	21.028	-0.021	-0.021	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.003	0.034	22.688	0.027	0.027	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.722	0.834	23.109	0.227	0.227	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.065	0.040	26.605	0.005	0.005	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.045	0.014	29.658	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.013	-0.013	30.964	0.006	0.006	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.011	0.017	30.952	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.000	-0.004	26.469	-0.013	-0.013	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.865	0.926	25.172	0.201	0.201	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.032	0.028	25.122	-0.026	-0.026	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.002	-0.011	25.973	0.020	0.020	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.051	-0.030	27.730	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.089	0.059	30.958	0.013	0.013	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.052	0.015	33.984	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.042	0.020	36.432	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.003	0.000	32.202	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.053	-0.015	33.504	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.058	0.009	35.257	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.065	-0.026	29.734	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.000	-0.010	28.576	0.006	0.006	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.024	-0.027	25.980	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.044	-0.041	21.917	0.021	0.021	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.028	-0.003	20.882	-0.074	-0.074	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.036	-0.004	20.291	0.041	0.041	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.892	-0.944	20.371	-0.416	-0.416	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.009	0.005	20.712	0.033	0.033	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.799	-0.899	21.576	-0.306	-0.306	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.042	-0.009	24.350	0.029	0.029	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.013	0.020	25.010	-0.028	-0.028	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.018	-0.032	25.508	0.038	0.038	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.029	0.013	26.565	-0.022	-0.022	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.005	0.015	26.610	0.007	0.007	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.005	0.020	28.345	0.014	0.014	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.030	0.033	30.239	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.018	0.015	31.430	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.005	0.010	33.282	0.014	0.014	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.004	0.005	35.738	0.009	0.009	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.845	-0.908	33.950	-0.161	-0.161	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.012	-0.004	35.423	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.026	0.011	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.063	-0.041	34.814	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.044	0.030	33.388	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.036	0.010	30.214	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.061	-0.043	30.096	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.037	0.010	32.026	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.030	-0.002	33.480	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.016	0.004	34.355	0.007	0.007	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.725	-0.825	32.888	-0.176	-0.176	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.008	-0.008	31.636	0.007	0.007	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.865	-0.872	35.223	-0.144	-0.144	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.022	0.006	37.495	0.010	0.010	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.030	-0.029	37.561	0.016	0.016	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.044	0.013	36.610	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.062	-0.013	30.772	0.001	0.001	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.077	0.028	34.676	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.058	-0.006	36.268	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.013	-0.016	34.891	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.031	0.015	40.324	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.698	-0.770	41.629	-0.112	-0.112	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.895	0.948	43.038	0.083	0.083	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.001	0.009	44.539	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	0.004	-0.011	45.222	0.007	0.007	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.028	-0.005	44.731	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.011	0.006	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.027	0.004	39.307	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.026	0.027	34.868	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.020	0.023	36.702	0.007	0.007	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.038	-0.031	33.876	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.764	-0.873	28.871	-0.175	-0.175	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.045	-0.044	29.514	0.009	0.009	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.012	0.000	23.233	-0.016	-0.016	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.025	-0.008	22.407	0.013	0.013	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.008	-0.026	22.061	-0.021	-0.021	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.030	0.008	20.616	-0.004	-0.004	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.008	-0.003	18.377	-0.021	-0.021	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.001	0.021	17.126	-0.043	-0.043	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.006	-0.004	16.801	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.015	0.013	15.042	0.005	0.005	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.014	-0.011	12.376	-0.026	-0.026	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.021	0.010	11.875	-0.013	-0.013	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.018	-0.035	12.291	0.053	0.053	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.028	0.017	8.749	0.017	0.017	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.013	-0.014	7.518	-0.088	-0.088	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.016	-0.001	8.182	0.228	0.228	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.070	-0.023	5.692	0.244	0.244	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.060	-0.040	2.901	-3.027	-1.357	0.249	-0.836	-1.082	-0.009
215	B	215	GLY	0	0.000	0.009	4.713	0.889	0.867	-0.001	-0.002	0.025	0.000
216	B	216	ASP	-1	-0.846	-0.922	7.453	0.388	0.388	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.987	0.968	9.899	-0.565	-0.565	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.042	-0.010	12.989	-0.066	-0.066	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.019	0.006	12.745	-0.028	-0.028	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.007	0.014	14.391	-0.035	-0.035	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.007	0.000	18.379	0.017	0.017	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.939	0.968	21.748	-0.128	-0.128	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.026	-0.006	24.359	-0.004	-0.004	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.035	0.015	24.846	-0.005	-0.005	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.018	0.000	26.586	0.006	0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.004	-0.038	28.847	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.070	0.030	28.385	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.001	0.005	30.669	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.845	-0.887	31.578	-0.010	-0.010	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.022	-0.025	24.562	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.056	0.014	29.638	-0.008	-0.008	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.009	0.019	31.316	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.012	-0.013	28.916	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.005	-0.006	28.277	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.015	-0.006	29.557	-0.004	-0.004	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.890	0.967	32.817	0.035	0.035	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.059	-0.044	28.643	0.004	0.004	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.001	0.012	29.320	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.003	-0.009	22.900	-0.016	-0.016	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.863	-0.892	27.084	-0.129	-0.129	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.009	0.002	28.293	0.004	0.004	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.026	-0.015	23.812	-0.014	-0.014	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.008	-0.052	27.796	0.011	0.011	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.014	-0.014	27.597	0.003	0.003	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.809	-0.884	27.485	-0.134	-0.134	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.024	0.015	23.883	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.014	-0.001	22.802	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.843	-0.919	22.769	-0.125	-0.125	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.057	-0.025	19.944	-0.017	-0.017	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.045	-0.022	17.633	-0.038	-0.038	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.032	0.026	18.593	0.010	0.010	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.004	-0.016	16.552	0.021	0.021	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.015	0.006	12.798	0.015	0.015	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.006	0.003	15.238	0.045	0.045	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.033	-0.009	17.894	0.044	0.044	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.077	-0.052	9.707	-0.092	-0.092	0.000	0.000	0.000	0.000
257	B	257	THR	0	0.001	0.000	11.830	0.087	0.087	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.022	0.006	14.084	0.065	0.065	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.031	0.001	14.637	0.020	0.020	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.044	0.028	18.280	-0.040	-0.040	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.055	0.034	20.691	0.005	0.005	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.047	0.019	21.936	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.868	-0.918	20.972	0.065	0.065	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.060	0.026	14.796	0.025	0.025	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.081	-0.043	20.096	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.015	-0.004	23.133	0.002	0.002	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.017	0.011	19.352	0.018	0.018	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.010	0.007	20.402	0.004	0.004	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.859	0.926	21.833	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.913	-0.971	23.591	0.037	0.037	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.046	-0.027	18.277	0.007	0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.065	-0.020	22.929	-0.004	-0.004	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.071	-0.026	25.713	0.006	0.006	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.078	-0.034	25.547	0.006	0.006	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.061	0.037	24.508	-0.005	-0.005	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.032	-0.015	18.491	0.021	0.021	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.059	-0.038	22.283	0.027	0.027	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.062	0.036	21.810	0.009	0.009	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.871	0.944	18.989	-0.111	-0.111	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.007	-0.011	13.828	-0.026	-0.026	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.003	0.008	12.327	0.069	0.069	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.001	0.013	6.662	-0.081	-0.081	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.023	0.006	10.186	-0.143	-0.143	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.034	-0.033	12.451	-0.025	-0.025	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.020	0.002	15.466	0.050	0.050	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.046	-0.012	18.328	0.019	0.019	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.009	-0.003	17.692	-0.014	-0.014	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.739	-0.803	14.810	-0.337	-0.337	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.723	-0.815	17.629	-0.257	-0.257	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.743	-0.834	17.977	-0.323	-0.323	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.031	-0.004	12.053	-0.074	-0.074	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.018	-0.011	15.768	0.042	0.042	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.067	0.006	15.206	-0.077	-0.077	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.004	0.005	14.593	-0.053	-0.053	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.697	-0.775	13.697	-0.702	-0.702	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.014	0.016	9.841	-0.207	-0.207	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.031	0.017	9.601	-0.220	-0.220	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.868	0.952	10.386	0.632	0.632	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.028	-0.006	7.122	-0.524	-0.524	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.075	-0.033	5.702	-0.836	-0.836	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.065	-0.061	6.726	0.304	0.304	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.006	0.016	8.898	0.117	0.117	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.051	-0.030	9.378	0.182	0.182	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.015	-0.019	12.590	-0.082	-0.082	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.996	-0.970	14.811	-0.481	-0.481	0.000	0.000	0.000	0.000
306	B	401	HOH	0	0.009	-0.020	17.599	-0.026	-0.026	0.000	0.000	0.000	0.000
307	B	402	HOH	0	-0.030	-0.034	19.769	-0.012	-0.012	0.000	0.000	0.000	0.000
308	B	403	HOH	0	-0.027	-0.016	31.988	0.003	0.003	0.000	0.000	0.000	0.000
309	B	405	HOH	0	-0.004	-0.025	32.350	0.000	0.000	0.000	0.000	0.000	0.000
310	B	406	HOH	0	-0.009	-0.001	27.808	0.008	0.008	0.000	0.000	0.000	0.000
311	B	407	HOH	0	-0.020	-0.033	29.160	0.002	0.002	0.000	0.000	0.000	0.000
312	B	409	HOH	0	-0.001	-0.002	25.272	0.010	0.010	0.000	0.000	0.000	0.000
313	B	410	HOH	0	-0.034	-0.046	23.974	0.008	0.008	0.000	0.000	0.000	0.000
314	B	411	HOH	0	-0.025	-0.035	15.944	-0.032	-0.032	0.000	0.000	0.000	0.000
315	B	412	HOH	0	0.002	0.004	38.413	0.002	0.002	0.000	0.000	0.000	0.000
316	B	413	HOH	0	-0.012	-0.038	16.505	-0.022	-0.022	0.000	0.000	0.000	0.000
317	B	415	HOH	0	-0.079	-0.056	55.166	0.001	0.001	0.000	0.000	0.000	0.000
318	B	416	HOH	0	-0.063	-0.047	23.288	0.001	0.001	0.000	0.000	0.000	0.000
319	B	419	HOH	0	-0.036	-0.041	27.310	0.008	0.008	0.000	0.000	0.000	0.000
320	B	421	HOH	0	-0.023	-0.020	41.863	0.000	0.000	0.000	0.000	0.000	0.000
321	B	423	HOH	0	-0.027	-0.027	21.751	0.019	0.019	0.000	0.000	0.000	0.000
322	B	424	HOH	0	-0.015	-0.011	45.152	0.001	0.001	0.000	0.000	0.000	0.000
323	B	425	HOH	0	-0.012	-0.011	33.593	0.003	0.003	0.000	0.000	0.000	0.000
324	B	426	HOH	0	-0.059	-0.051	29.392	0.001	0.001	0.000	0.000	0.000	0.000
325	B	427	HOH	0	-0.062	-0.052	21.056	0.003	0.003	0.000	0.000	0.000	0.000
326	B	428	HOH	0	-0.005	-0.005	39.363	0.000	0.000	0.000	0.000	0.000	0.000
327	B	429	HOH	0	-0.040	-0.042	40.985	0.000	0.000	0.000	0.000	0.000	0.000
328	B	430	HOH	0	-0.027	-0.018	18.516	-0.029	-0.029	0.000	0.000	0.000	0.000
329	B	431	HOH	0	-0.030	-0.026	2.583	-2.404	-1.628	1.152	-1.020	-0.908	-0.010
330	B	433	HOH	0	0.004	-0.001	38.503	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	436	HOH	0	-0.026	-0.020	35.928	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	437	HOH	0	-0.044	-0.037	11.463	-0.011	-0.011	0.000	0.000	0.000	0.000
333	B	438	HOH	0	-0.023	-0.035	32.910	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	439	HOH	0	-0.016	-0.015	40.824	-0.001	-0.001	0.000	0.000	0.000	0.000
335	B	440	HOH	0	-0.024	-0.033	17.789	0.006	0.006	0.000	0.000	0.000	0.000
336	B	441	HOH	0	-0.015	-0.034	45.594	0.002	0.002	0.000	0.000	0.000	0.000
337	B	442	HOH	0	-0.013	-0.011	30.989	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	443	HOH	0	-0.011	-0.009	11.715	-0.045	-0.045	0.000	0.000	0.000	0.000
339	B	444	HOH	0	-0.025	-0.035	39.943	0.000	0.000	0.000	0.000	0.000	0.000
340	B	445	HOH	0	-0.026	-0.022	12.158	-0.079	-0.079	0.000	0.000	0.000	0.000
341	B	448	HOH	0	-0.028	-0.031	27.307	0.001	0.001	0.000	0.000	0.000	0.000
342	B	449	HOH	0	0.001	-0.012	25.575	-0.010	-0.010	0.000	0.000	0.000	0.000
343	B	450	HOH	0	0.002	-0.004	35.022	0.001	0.001	0.000	0.000	0.000	0.000
344	B	451	HOH	0	-0.009	-0.011	35.288	0.003	0.003	0.000	0.000	0.000	0.000
345	B	452	HOH	0	-0.043	-0.033	28.666	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	454	HOH	0	-0.005	-0.004	13.855	-0.067	-0.067	0.000	0.000	0.000	0.000
347	B	455	HOH	0	-0.011	-0.010	25.525	-0.006	-0.006	0.000	0.000	0.000	0.000
348	B	458	HOH	0	-0.033	-0.034	18.580	-0.015	-0.015	0.000	0.000	0.000	0.000
349	B	459	HOH	0	-0.009	-0.039	43.102	0.001	0.001	0.000	0.000	0.000	0.000
350	B	461	HOH	0	-0.021	-0.024	34.890	-0.005	-0.005	0.000	0.000	0.000	0.000
351	B	462	HOH	0	0.005	-0.005	46.190	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	463	HOH	0	-0.015	-0.017	35.899	-0.003	-0.003	0.000	0.000	0.000	0.000
353	B	465	HOH	0	0.017	0.003	31.709	0.005	0.005	0.000	0.000	0.000	0.000
354	B	466	HOH	0	-0.047	-0.034	39.578	0.002	0.002	0.000	0.000	0.000	0.000
355	B	467	HOH	0	-0.015	-0.023	29.884	0.002	0.002	0.000	0.000	0.000	0.000
356	B	468	HOH	0	-0.006	-0.008	20.953	-0.003	-0.003	0.000	0.000	0.000	0.000
357	B	470	HOH	0	-0.034	-0.031	7.344	0.264	0.264	0.000	0.000	0.000	0.000
358	B	471	HOH	0	-0.011	-0.011	33.289	-0.002	-0.002	0.000	0.000	0.000	0.000
359	B	472	HOH	0	-0.002	0.002	16.265	0.029	0.029	0.000	0.000	0.000	0.000
360	B	476	HOH	0	-0.043	-0.033	37.455	-0.001	-0.001	0.000	0.000	0.000	0.000
361	B	482	HOH	0	-0.003	-0.012	50.771	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	483	HOH	0	0.051	0.030	12.967	-0.072	-0.072	0.000	0.000	0.000	0.000
363	B	486	HOH	0	-0.008	-0.004	29.794	0.004	0.004	0.000	0.000	0.000	0.000
364	B	493	HOH	0	0.028	0.008	33.919	0.001	0.001	0.000	0.000	0.000	0.000
365	B	495	HOH	0	0.045	0.032	13.924	-0.003	-0.003	0.000	0.000	0.000	0.000
366	B	496	HOH	0	-0.015	-0.016	38.724	0.002	0.002	0.000	0.000	0.000	0.000
367	B	500	HOH	0	0.010	-0.005	35.267	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:SER )