FMO DATABASE

FMODB ID: R1228

Calculation Name: 7JOY-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JOY

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

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	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4520131.950015
FMO2-HF: Nuclear repulsion	4393825.270177
FMO2-HF: Total energy	-126306.679838
FMO2-MP2: Total energy	-126662.172721

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.
-9.118	-5.799	1.738	-2.553	-2.505	-0.011

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 : 0.006 / q_NPA : 0.007

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	0.018	-0.003	3.824	-3.457	-1.237	-0.019	-1.245	-0.956	0.007
4	B	4	ARG	1	0.917	0.946	6.708	1.524	1.524	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.894	0.925	9.862	0.435	0.435	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.036	-0.014	8.237	0.104	0.104	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.032	0.025	13.381	0.072	0.072	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.002	-0.010	15.552	-0.110	-0.110	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.022	-0.025	16.098	0.052	0.052	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.021	-0.015	18.738	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.015	0.024	22.236	0.038	0.038	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.917	0.943	22.452	0.424	0.424	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.052	0.039	24.970	0.027	0.027	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.794	-0.873	24.261	-0.340	-0.340	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.024	0.010	28.335	0.022	0.022	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.029	-0.015	30.019	0.018	0.018	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.035	0.022	30.326	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.007	0.010	33.218	0.006	0.006	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.003	0.000	36.857	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.007	-0.012	39.173	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.013	-0.002	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.056	-0.018	45.038	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.013	0.015	48.001	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.000	-0.014	48.834	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.046	-0.004	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.012	0.007	40.568	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.059	-0.015	38.577	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.027	-0.017	34.636	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.019	0.005	36.663	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.024	-0.014	30.999	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.018	-0.016	34.980	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.016	0.015	31.822	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.752	-0.860	35.882	-0.165	-0.165	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.848	-0.903	38.439	-0.124	-0.124	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.013	-0.003	39.882	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.002	0.002	38.737	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.031	-0.029	36.619	0.010	0.010	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.034	0.008	37.512	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.035	0.028	37.476	0.006	0.006	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.811	0.875	40.116	0.116	0.116	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.052	-0.031	39.520	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.047	0.017	42.781	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.043	-0.027	44.510	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.078	-0.022	47.139	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.016	-0.010	48.336	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.019	-0.020	48.627	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.940	-0.972	49.661	-0.067	-0.067	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.829	-0.884	50.661	-0.079	-0.079	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.006	-0.009	44.456	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.010	0.001	48.784	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.023	-0.023	50.974	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	-0.016	0.034	48.129	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.022	0.006	50.998	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.028	-0.046	45.569	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.918	-0.951	50.711	-0.082	-0.082	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.842	-0.907	52.998	-0.068	-0.068	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.022	-0.016	51.254	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.044	-0.028	48.796	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.010	-0.005	52.255	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.812	0.899	55.798	0.072	0.072	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.886	0.969	51.394	0.086	0.086	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.004	-0.017	54.260	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.011	-0.003	50.864	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.036	0.006	50.668	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.039	-0.004	52.022	0.002	0.002	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.012	0.000	46.338	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.009	0.018	45.844	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.026	0.011	41.255	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.025	-0.010	41.718	0.008	0.008	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.062	0.032	37.966	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.018	0.016	38.056	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.050	-0.034	38.605	0.003	0.003	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.014	0.004	41.683	0.007	0.007	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.015	0.004	42.744	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.023	0.019	40.320	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.967	0.997	44.862	0.091	0.091	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.046	0.022	45.903	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.070	-0.044	48.204	0.006	0.006	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.015	-0.005	48.827	0.005	0.005	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.844	0.935	47.535	0.087	0.087	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.015	-0.003	46.937	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.020	0.026	45.718	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.008	0.016	40.882	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.016	-0.008	41.654	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.051	-0.028	40.540	0.007	0.007	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.018	0.023	37.801	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.055	-0.031	41.199	0.008	0.008	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.917	0.963	40.870	0.129	0.129	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.002	-0.013	42.735	0.009	0.009	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.824	0.912	43.455	0.111	0.111	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.010	-0.018	42.078	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.870	-0.953	45.317	-0.108	-0.108	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.046	-0.010	41.951	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.003	-0.011	40.252	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.022	-0.023	33.979	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.010	0.010	36.547	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.827	0.911	31.567	0.205	0.205	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.004	0.005	31.347	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.021	0.007	27.811	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.854	0.896	27.418	0.279	0.279	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.068	-0.051	28.243	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.877	0.934	26.053	0.312	0.312	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.008	-0.005	30.115	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.002	-0.003	27.256	0.007	0.007	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.817	0.884	30.732	0.167	0.167	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.040	-0.019	25.646	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.034	0.004	27.101	0.023	0.023	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.020	0.003	26.524	-0.023	-0.023	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.031	0.017	23.659	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.017	0.027	21.742	-0.036	-0.036	0.000	0.000	0.000	0.000
111	B	111	THR	0	0.026	0.012	17.669	0.029	0.029	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.023	0.000	20.869	0.005	0.005	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.006	0.003	19.126	-0.036	-0.036	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.017	0.012	21.389	0.038	0.038	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.004	0.010	23.750	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.043	0.035	25.701	0.027	0.027	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.051	-0.021	28.183	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	118	TYR	0	-0.008	-0.019	30.554	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.015	-0.021	34.470	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.030	0.023	35.217	0.004	0.004	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.063	-0.027	32.480	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.001	-0.006	26.999	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.048	-0.026	28.128	0.005	0.005	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.025	0.006	24.000	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.025	-0.016	19.515	0.012	0.012	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.009	-0.005	19.527	-0.028	-0.028	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.031	0.019	16.365	0.048	0.048	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.015	0.002	19.230	0.029	0.029	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.036	0.021	20.956	-0.031	-0.031	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.003	0.034	22.636	0.030	0.030	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.726	0.813	23.246	0.233	0.233	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.002	0.005	26.591	0.004	0.004	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.046	-0.005	29.543	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.019	-0.022	31.007	0.007	0.007	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.020	-0.007	30.698	0.003	0.003	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.007	-0.002	26.539	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.882	0.951	25.004	0.225	0.225	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.027	0.016	25.106	-0.027	-0.027	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.012	0.006	26.338	0.024	0.024	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.005	0.005	28.101	-0.016	-0.016	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.063	0.046	31.390	0.013	0.013	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.017	0.003	34.532	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.055	0.034	37.284	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.012	-0.001	32.431	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	ALA	0	-0.011	0.013	33.687	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.047	0.006	35.179	0.004	0.004	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.062	-0.030	29.795	-0.010	-0.010	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.014	-0.020	28.173	0.007	0.007	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.025	-0.020	25.754	-0.021	-0.021	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.022	-0.036	21.513	0.020	0.020	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.017	0.014	20.575	-0.087	-0.087	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.031	-0.010	19.651	0.039	0.039	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.745	-0.856	19.648	-0.412	-0.412	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.012	-0.015	19.925	0.033	0.033	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.835	-0.900	20.867	-0.330	-0.330	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.030	0.013	23.614	0.034	0.034	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.003	-0.006	24.166	-0.034	-0.034	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.047	-0.028	24.910	0.040	0.040	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.045	0.010	26.077	-0.024	-0.024	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.010	0.027	26.398	0.008	0.008	0.000	0.000	0.000	0.000
161	B	161	TYR	0	0.007	0.022	28.360	0.012	0.012	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.018	0.036	30.218	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.026	0.012	31.501	0.004	0.004	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.020	-0.013	33.296	0.016	0.016	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.021	-0.011	35.862	0.010	0.010	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.872	-0.921	33.913	-0.162	-0.162	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.011	0.008	35.326	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.031	-0.001	36.923	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.049	-0.026	34.576	0.003	0.003	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.043	0.036	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.022	0.014	30.221	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.062	-0.050	30.078	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.056	0.017	31.978	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.034	-0.003	33.586	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.038	-0.004	34.426	0.006	0.006	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.708	-0.834	32.748	-0.187	-0.187	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.016	-0.030	31.593	0.009	0.009	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.924	-0.942	34.996	-0.144	-0.144	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.015	0.003	37.618	0.011	0.011	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.004	-0.022	37.764	0.015	0.015	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.071	0.020	36.580	-0.010	-0.010	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.061	-0.005	30.575	0.004	0.004	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.064	0.019	34.605	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.067	-0.024	36.411	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.012	-0.001	34.925	0.007	0.007	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.005	-0.005	40.208	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.698	-0.784	41.648	-0.116	-0.116	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.903	0.951	43.078	0.097	0.097	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.010	0.007	44.505	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	190	THR	0	0.025	0.003	45.876	0.006	0.006	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.002	0.009	45.258	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.010	0.004	41.345	-0.004	-0.004	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.014	-0.007	39.849	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.005	0.013	34.834	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.017	0.013	36.688	0.006	0.006	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.001	-0.013	33.998	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.825	-0.894	28.434	-0.186	-0.186	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.003	-0.021	29.513	0.007	0.007	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.014	-0.010	23.418	-0.018	-0.018	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.033	-0.006	22.257	0.010	0.010	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.012	-0.040	21.954	-0.023	-0.023	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.022	0.015	20.362	-0.003	-0.003	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.010	0.004	18.040	-0.034	-0.034	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.016	0.022	17.083	-0.037	-0.037	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.021	-0.010	17.526	0.003	0.003	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.028	0.017	14.936	0.006	0.006	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.001	0.002	12.693	-0.026	-0.026	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.007	0.005	13.008	0.016	0.016	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.010	-0.034	13.304	0.044	0.044	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.025	0.007	9.092	0.024	0.024	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.017	-0.010	8.751	0.050	0.050	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.004	0.006	10.063	0.164	0.164	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.015	-0.015	6.659	0.165	0.165	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.057	-0.027	4.151	-0.259	-0.057	-0.001	-0.030	-0.171	0.000
215	B	215	GLY	0	-0.029	-0.008	6.616	0.353	0.353	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.880	-0.935	9.588	0.342	0.342	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.923	0.944	10.596	-0.537	-0.537	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.071	-0.047	15.287	-0.028	-0.028	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.020	0.009	14.524	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	220	LEU	0	0.012	0.030	16.299	-0.023	-0.023	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.065	-0.054	20.084	0.015	0.015	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.926	0.966	23.702	-0.108	-0.108	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.025	-0.007	25.932	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.063	0.013	26.135	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.037	-0.015	27.898	0.005	0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.023	-0.008	30.109	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.046	0.013	28.513	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.029	0.017	31.138	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.797	-0.849	33.408	-0.029	-0.029	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.044	0.016	25.279	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.037	0.005	29.909	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.010	0.007	31.747	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.035	-0.014	30.703	0.001	0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.017	0.001	28.648	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.019	0.003	30.171	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.913	0.970	33.147	0.037	0.037	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.038	-0.021	29.352	0.004	0.004	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.025	-0.006	29.941	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.037	0.013	23.363	-0.017	-0.017	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.821	-0.861	27.082	-0.137	-0.137	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.005	0.016	28.133	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.019	0.002	23.756	-0.016	-0.016	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.037	-0.006	27.649	0.015	0.015	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.082	0.024	27.523	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.820	-0.888	27.087	-0.215	-0.215	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.042	0.034	23.861	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.018	-0.009	22.703	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.889	-0.923	23.038	-0.191	-0.191	0.000	0.000	0.000	0.000
249	B	249	ILE	0	0.000	0.001	19.653	-0.020	-0.020	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.061	-0.036	17.630	-0.039	-0.039	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.031	0.029	18.600	0.009	0.009	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.010	-0.016	16.136	0.018	0.018	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.003	0.011	12.091	0.003	0.003	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.048	-0.016	15.188	0.050	0.050	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.014	-0.001	18.203	0.037	0.037	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.058	-0.027	10.338	0.039	0.039	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.064	-0.061	12.721	0.068	0.068	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.027	0.032	15.141	0.050	0.050	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.032	-0.002	16.627	0.018	0.018	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.068	0.062	19.724	-0.038	-0.038	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.022	0.002	20.780	0.003	0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.019	-0.016	22.480	0.001	0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.793	-0.882	22.628	0.001	0.001	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.010	0.011	16.311	0.022	0.022	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.080	-0.040	21.448	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.019	0.007	24.482	0.002	0.002	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.008	0.002	21.114	0.016	0.016	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.009	0.000	21.567	0.006	0.006	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.874	0.937	23.230	0.026	0.026	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.887	-0.932	25.286	0.053	0.053	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.024	-0.013	19.812	0.006	0.006	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.060	-0.024	24.480	0.001	0.001	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.064	-0.030	27.067	0.000	0.000	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.010	-0.004	27.329	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.018	0.027	26.095	0.007	0.007	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.026	-0.027	18.895	0.001	0.001	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.059	-0.027	22.966	0.018	0.018	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.011	0.011	23.818	0.014	0.014	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.910	0.976	17.256	-0.242	-0.242	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.003	-0.010	16.213	-0.015	-0.015	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.003	0.001	13.632	0.046	0.046	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.016	0.007	8.232	-0.060	-0.060	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.034	-0.007	11.288	-0.067	-0.067	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.019	-0.002	13.369	-0.043	-0.043	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.034	-0.003	16.124	0.031	0.031	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.020	0.001	19.282	0.007	0.007	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.002	0.004	18.453	-0.016	-0.016	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.802	-0.879	15.585	-0.442	-0.442	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.741	-0.812	17.898	-0.267	-0.267	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.785	-0.871	18.114	-0.336	-0.336	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.065	-0.025	9.059	-0.043	-0.043	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.012	-0.018	15.101	0.064	0.064	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.063	0.009	14.052	-0.100	-0.100	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.023	0.015	13.540	-0.097	-0.097	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.826	-0.892	11.712	-1.032	-1.032	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.013	0.012	9.340	-0.341	-0.341	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.033	0.021	8.690	-0.203	-0.203	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.855	0.924	9.389	1.069	1.069	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.002	-0.007	5.759	-0.473	-0.473	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.053	0.002	4.480	-1.636	-1.520	-0.001	-0.017	-0.098	0.000
301	B	301	SER	0	-0.044	-0.024	5.506	0.240	0.240	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.031	0.036	8.127	0.289	0.289	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.021	-0.002	9.413	-0.075	-0.075	0.000	0.000	0.000	0.000
304	B	304	THR	0	0.023	-0.008	13.053	0.023	0.023	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.081	-0.034	13.891	0.005	0.005	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.893	-0.927	18.514	0.007	0.007	0.000	0.000	0.000	0.000
307	B	401	HOH	0	-0.009	-0.021	33.781	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	403	HOH	0	-0.037	-0.036	26.700	0.005	0.005	0.000	0.000	0.000	0.000
309	B	404	HOH	0	-0.072	-0.059	27.010	0.008	0.008	0.000	0.000	0.000	0.000
310	B	407	HOH	0	-0.005	-0.011	23.062	0.007	0.007	0.000	0.000	0.000	0.000
311	B	411	HOH	0	-0.021	-0.030	33.187	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	413	HOH	0	-0.020	-0.041	16.394	-0.021	-0.021	0.000	0.000	0.000	0.000
313	B	414	HOH	0	-0.029	-0.021	18.464	-0.033	-0.033	0.000	0.000	0.000	0.000
314	B	415	HOH	0	-0.032	-0.037	31.365	0.006	0.006	0.000	0.000	0.000	0.000
315	B	416	HOH	0	-0.021	-0.028	28.805	0.002	0.002	0.000	0.000	0.000	0.000
316	B	417	HOH	0	-0.022	-0.024	46.898	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	418	HOH	0	-0.055	-0.050	29.001	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	419	HOH	0	-0.009	-0.022	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	421	HOH	0	-0.039	-0.035	41.104	0.000	0.000	0.000	0.000	0.000	0.000
320	B	422	HOH	0	-0.021	-0.032	30.477	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	423	HOH	0	-0.044	-0.049	23.912	0.009	0.009	0.000	0.000	0.000	0.000
322	B	424	HOH	0	-0.060	-0.052	20.047	-0.003	-0.003	0.000	0.000	0.000	0.000
323	B	425	HOH	0	-0.012	-0.012	26.243	0.009	0.009	0.000	0.000	0.000	0.000
324	B	428	HOH	0	0.000	-0.002	29.026	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	429	HOH	0	-0.007	-0.012	37.281	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	430	HOH	0	-0.012	-0.006	37.873	0.001	0.001	0.000	0.000	0.000	0.000
327	B	435	HOH	0	-0.006	-0.012	28.954	0.000	0.000	0.000	0.000	0.000	0.000
328	B	436	HOH	0	-0.060	-0.042	27.763	0.001	0.001	0.000	0.000	0.000	0.000
329	B	439	HOH	0	-0.033	-0.029	31.125	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	441	HOH	0	-0.046	-0.035	2.616	-4.208	-3.427	1.759	-1.261	-1.280	-0.018
331	B	443	HOH	0	-0.033	-0.028	30.745	-0.004	-0.004	0.000	0.000	0.000	0.000
332	B	444	HOH	0	0.040	0.026	20.278	0.022	0.022	0.000	0.000	0.000	0.000
333	B	450	HOH	0	0.030	0.025	23.271	-0.012	-0.012	0.000	0.000	0.000	0.000
334	B	451	HOH	0	-0.024	-0.021	12.914	0.026	0.026	0.000	0.000	0.000	0.000
335	B	452	HOH	0	-0.062	-0.047	34.824	0.001	0.001	0.000	0.000	0.000	0.000
336	B	455	HOH	0	-0.018	-0.025	31.662	0.004	0.004	0.000	0.000	0.000	0.000
337	B	458	HOH	0	-0.027	-0.016	27.028	0.011	0.011	0.000	0.000	0.000	0.000
338	B	460	HOH	0	-0.031	-0.027	35.479	0.005	0.005	0.000	0.000	0.000	0.000
339	B	461	HOH	0	0.026	0.013	34.906	-0.003	-0.003	0.000	0.000	0.000	0.000
340	B	462	HOH	0	-0.015	-0.024	38.370	0.001	0.001	0.000	0.000	0.000	0.000
341	B	464	HOH	0	-0.006	-0.008	34.266	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	467	HOH	0	0.006	0.002	24.782	0.000	0.000	0.000	0.000	0.000	0.000
343	B	472	HOH	0	0.019	0.013	31.857	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	473	HOH	0	-0.014	-0.013	9.789	0.050	0.050	0.000	0.000	0.000	0.000
345	B	476	HOH	0	-0.038	-0.038	28.611	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	478	HOH	0	-0.013	-0.021	29.182	0.003	0.003	0.000	0.000	0.000	0.000
347	B	481	HOH	0	-0.037	-0.031	25.685	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	482	HOH	0	0.000	-0.020	43.908	0.003	0.003	0.000	0.000	0.000	0.000
349	B	483	HOH	0	0.035	0.018	37.394	-0.002	-0.002	0.000	0.000	0.000	0.000
350	B	484	HOH	0	-0.007	-0.003	16.141	0.026	0.026	0.000	0.000	0.000	0.000
351	B	485	HOH	0	0.005	0.004	22.563	0.007	0.007	0.000	0.000	0.000	0.000
352	B	486	HOH	0	0.033	0.021	34.183	-0.006	-0.006	0.000	0.000	0.000	0.000
353	B	487	HOH	0	0.030	0.017	12.338	-0.066	-0.066	0.000	0.000	0.000	0.000
354	B	489	HOH	0	-0.027	-0.023	21.050	-0.009	-0.009	0.000	0.000	0.000	0.000
355	B	491	HOH	0	0.003	-0.003	25.827	-0.006	-0.006	0.000	0.000	0.000	0.000
356	B	493	HOH	0	0.031	0.013	17.700	-0.004	-0.004	0.000	0.000	0.000	0.000
357	B	494	HOH	0	-0.005	-0.006	28.488	-0.003	-0.003	0.000	0.000	0.000	0.000
358	B	508	HOH	0	0.002	0.000	51.691	0.000	0.000	0.000	0.000	0.000	0.000
359	B	513	HOH	0	0.022	0.010	29.475	0.008	0.008	0.000	0.000	0.000	0.000
360	B	516	HOH	0	-0.007	-0.014	18.254	0.017	0.017	0.000	0.000	0.000	0.000
361	B	518	HOH	0	0.016	0.014	40.202	-0.003	-0.003	0.000	0.000	0.000	0.000
362	B	520	HOH	0	0.019	0.013	33.807	0.000	0.000	0.000	0.000	0.000	0.000
363	B	523	HOH	0	0.027	0.017	31.808	-0.004	-0.004	0.000	0.000	0.000	0.000
364	B	528	HOH	0	0.006	0.018	46.284	0.001	0.001	0.000	0.000	0.000	0.000
365	B	531	HOH	0	-0.012	-0.006	32.033	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	534	HOH	0	0.002	-0.008	23.391	0.008	0.008	0.000	0.000	0.000	0.000
367	B	536	HOH	0	0.004	-0.005	25.885	-0.009	-0.009	0.000	0.000	0.000	0.000

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