FMO DATABASE

FMODB ID: 4NZQN

Calculation Name: 7C2Y-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Y

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-09-22

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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4019088.485493
FMO2-HF: Nuclear repulsion	3902089.175727
FMO2-HF: Total energy	-116999.309766
FMO2-MP2: Total energy	-117329.1658

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:3:PHE )

Summations of interaction energy for fragment #1(B:3:PHE )

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.
-16.998	-5.923	8.363	-5.328	-14.108	0.002

Interaction energy analysis for fragmet #1(B:3:PHE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.004

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	5	LYS	1	0.882	0.927	3.795	-0.369	1.654	-0.024	-0.896	-1.102	0.005
4	B	6	MET	0	0.006	0.000	6.079	0.412	0.412	0.000	0.000	0.000	0.000
5	B	7	ALA	0	-0.009	0.008	8.650	-0.271	-0.271	0.000	0.000	0.000	0.000
6	B	8	PHE	0	0.044	0.009	11.750	0.077	0.077	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.005	-0.014	13.744	0.033	0.033	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.020	-0.020	16.660	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.025	0.026	19.502	-0.015	-0.015	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.867	0.923	21.065	0.023	0.023	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.041	0.026	20.808	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.791	-0.862	22.151	0.091	0.091	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.061	-0.014	25.230	0.000	0.000	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.045	-0.021	26.730	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.040	0.016	25.949	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	0.000	0.002	28.906	0.007	0.007	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.005	-0.006	31.857	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.002	-0.006	34.164	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.033	0.017	36.378	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.052	-0.016	39.332	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.011	0.008	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.001	-0.007	42.538	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.036	0.004	37.030	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.014	-0.021	35.210	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.038	-0.014	31.757	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.051	-0.033	28.566	0.012	0.012	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.023	0.005	30.625	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.008	-0.002	25.961	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.013	-0.009	29.477	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.001	0.000	27.371	0.002	0.002	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.779	-0.866	31.514	-0.044	-0.044	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.786	-0.874	34.641	-0.029	-0.029	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.030	-0.016	34.653	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.006	-0.006	33.265	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.020	-0.021	30.255	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.028	0.012	30.999	0.004	0.004	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.031	0.016	29.745	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.854	0.911	32.342	0.071	0.071	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.060	-0.050	31.687	0.007	0.007	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.055	0.028	35.650	0.004	0.004	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.051	-0.023	37.231	0.004	0.004	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.087	-0.048	39.118	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	NME	0	0.043	0.034	40.505	0.002	0.002	0.000	0.000	0.000	0.000
44	B	50	ACE	0	0.034	0.010	41.879	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	ASN	0	-0.034	-0.029	42.005	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	52	PRO	0	0.020	0.036	39.608	0.003	0.003	0.000	0.000	0.000	0.000
47	B	53	ASN	0	0.065	0.029	42.613	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	54	TYR	0	0.015	-0.030	37.122	0.003	0.003	0.000	0.000	0.000	0.000
49	B	55	GLU	-1	-0.892	-0.944	42.176	-0.046	-0.046	0.000	0.000	0.000	0.000
50	B	56	ASP	-1	-0.869	-0.912	44.435	-0.029	-0.029	0.000	0.000	0.000	0.000
51	B	57	LEU	0	-0.023	-0.032	43.162	0.002	0.002	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.030	-0.023	41.178	0.002	0.002	0.000	0.000	0.000	0.000
53	B	59	ILE	0	0.004	0.014	44.636	0.002	0.002	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.823	0.897	48.067	0.029	0.029	0.000	0.000	0.000	0.000
55	B	61	LYS	1	0.852	0.962	43.595	0.027	0.027	0.000	0.000	0.000	0.000
56	B	62	SER	0	0.019	0.001	47.274	0.000	0.000	0.000	0.000	0.000	0.000
57	B	63	ASN	0	0.042	0.019	45.268	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	64	HIS	0	0.009	-0.003	45.505	0.001	0.001	0.000	0.000	0.000	0.000
59	B	65	ASN	0	-0.006	0.006	45.634	0.000	0.000	0.000	0.000	0.000	0.000
60	B	66	PHE	0	0.032	0.024	40.380	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	67	LEU	0	0.003	0.011	41.424	0.002	0.002	0.000	0.000	0.000	0.000
62	B	68	VAL	0	0.037	0.023	36.499	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	69	GLN	0	-0.010	-0.009	37.318	0.002	0.002	0.000	0.000	0.000	0.000
64	B	70	ALA	0	0.047	0.023	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	71	GLY	0	0.012	0.002	34.898	0.004	0.004	0.000	0.000	0.000	0.000
66	B	72	ASN	0	-0.033	-0.018	35.841	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	73	VAL	0	0.033	0.030	38.849	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	74	GLN	0	0.016	0.019	39.450	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	75	LEU	0	-0.008	-0.001	36.751	0.000	0.000	0.000	0.000	0.000	0.000
70	B	76	ARG	1	0.823	0.909	41.196	0.008	0.008	0.000	0.000	0.000	0.000
71	B	77	VAL	0	-0.002	0.001	40.696	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	78	ILE	0	-0.036	-0.035	43.191	0.001	0.001	0.000	0.000	0.000	0.000
73	B	79	GLY	0	0.003	0.000	43.512	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	80	HIS	0	-0.036	-0.021	41.168	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	81	SER	0	0.002	0.004	39.811	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	82	MET	0	-0.033	0.001	37.487	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	83	GLN	0	0.062	0.033	32.763	0.004	0.004	0.000	0.000	0.000	0.000
78	B	84	ASN	0	0.011	0.013	32.629	0.001	0.001	0.000	0.000	0.000	0.000
79	B	85	CYS	0	-0.017	-0.012	31.721	0.007	0.007	0.000	0.000	0.000	0.000
80	B	86	VAL	0	0.003	0.010	29.831	0.002	0.002	0.000	0.000	0.000	0.000
81	B	87	LEU	0	-0.039	-0.019	33.056	0.002	0.002	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.881	0.939	34.322	0.063	0.063	0.000	0.000	0.000	0.000
83	B	89	LEU	0	0.003	0.004	36.538	0.002	0.002	0.000	0.000	0.000	0.000
84	B	90	LYS	1	0.842	0.919	37.913	0.035	0.035	0.000	0.000	0.000	0.000
85	B	91	VAL	0	-0.018	-0.022	37.856	0.002	0.002	0.000	0.000	0.000	0.000
86	B	92	ASP	-1	-0.848	-0.922	40.849	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	93	THR	0	-0.042	-0.019	39.215	0.002	0.002	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.001	-0.013	37.109	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	95	ASN	0	-0.014	-0.016	30.859	0.010	0.010	0.000	0.000	0.000	0.000
90	B	96	PRO	0	-0.001	0.005	33.868	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	97	LYS	1	0.911	0.957	29.601	-0.029	-0.029	0.000	0.000	0.000	0.000
92	B	98	THR	0	0.039	0.033	28.856	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	99	PRO	0	-0.060	-0.016	24.596	0.000	0.000	0.000	0.000	0.000	0.000
94	B	100	LYS	1	0.929	0.962	24.063	0.091	0.091	0.000	0.000	0.000	0.000
95	B	101	TYR	0	-0.027	-0.002	24.164	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	102	LYS	1	0.979	0.986	22.429	0.164	0.164	0.000	0.000	0.000	0.000
97	B	103	PHE	0	-0.028	-0.005	23.852	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	104	VAL	0	0.008	0.005	19.817	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	105	ARG	1	0.803	0.891	22.380	0.168	0.168	0.000	0.000	0.000	0.000
100	B	106	ILE	0	-0.006	0.005	16.301	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	107	GLN	0	0.044	0.021	17.591	0.034	0.034	0.000	0.000	0.000	0.000
102	B	108	PRO	0	-0.004	-0.007	16.777	-0.032	-0.032	0.000	0.000	0.000	0.000
103	B	109	GLY	0	0.031	0.012	13.673	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	110	GLN	0	0.006	0.021	11.975	-0.070	-0.070	0.000	0.000	0.000	0.000
105	B	111	THR	0	0.000	-0.011	8.367	0.105	0.105	0.000	0.000	0.000	0.000
106	B	112	PHE	0	-0.015	0.001	11.583	0.045	0.045	0.000	0.000	0.000	0.000
107	B	113	SER	0	0.037	0.027	12.631	0.028	0.028	0.000	0.000	0.000	0.000
108	B	114	VAL	0	-0.007	0.000	14.535	0.002	0.002	0.000	0.000	0.000	0.000
109	B	115	LEU	0	0.004	0.013	17.790	0.032	0.032	0.000	0.000	0.000	0.000
110	B	116	ALA	0	0.042	0.038	20.395	-0.014	-0.014	0.000	0.000	0.000	0.000
111	B	117	CYS	0	-0.043	-0.005	22.347	0.022	0.022	0.000	0.000	0.000	0.000
112	B	118	TYR	0	0.029	0.004	24.777	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	119	ASN	0	-0.005	-0.005	29.150	0.002	0.002	0.000	0.000	0.000	0.000
114	B	120	GLY	0	0.033	0.015	30.518	0.003	0.003	0.000	0.000	0.000	0.000
115	B	121	SER	0	-0.044	-0.005	29.511	0.004	0.004	0.000	0.000	0.000	0.000
116	B	122	PRO	0	-0.017	-0.035	24.146	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	123	SER	0	-0.064	-0.021	24.024	0.019	0.019	0.000	0.000	0.000	0.000
118	B	124	GLY	0	0.038	0.013	20.105	0.028	0.028	0.000	0.000	0.000	0.000
119	B	125	VAL	0	-0.030	-0.013	15.788	-0.036	-0.036	0.000	0.000	0.000	0.000
120	B	126	TYR	0	-0.002	-0.001	13.849	0.048	0.048	0.000	0.000	0.000	0.000
121	B	127	GLN	0	0.053	0.033	8.503	0.101	0.101	0.000	0.000	0.000	0.000
122	B	128	CYS	0	-0.076	-0.026	11.702	-0.004	-0.004	0.000	0.000	0.000	0.000
123	B	129	ALA	0	0.069	0.034	11.026	-0.068	-0.068	0.000	0.000	0.000	0.000
124	B	130	MET	0	-0.038	0.015	12.847	0.072	0.072	0.000	0.000	0.000	0.000
125	B	131	ARG	1	0.716	0.822	12.837	0.423	0.423	0.000	0.000	0.000	0.000
126	B	132	PRO	0	0.075	0.040	16.193	0.026	0.026	0.000	0.000	0.000	0.000
127	B	133	ASN	0	-0.029	0.018	19.145	0.015	0.015	0.000	0.000	0.000	0.000
128	B	134	PHE	0	-0.001	-0.001	20.651	0.024	0.024	0.000	0.000	0.000	0.000
129	B	135	THR	0	-0.018	-0.001	20.818	0.020	0.020	0.000	0.000	0.000	0.000
130	B	136	ILE	0	0.031	0.006	16.893	-0.033	-0.033	0.000	0.000	0.000	0.000
131	B	137	LYS	1	0.896	0.948	15.707	0.360	0.360	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.048	0.015	16.295	-0.021	-0.021	0.000	0.000	0.000	0.000
133	B	139	NME	0	-0.032	0.001	18.397	0.010	0.010	0.000	0.000	0.000	0.000
134	B	142	ACE	0	0.021	0.000	29.808	0.000	0.000	0.000	0.000	0.000	0.000
135	B	143	GLY	0	0.029	0.004	29.174	0.000	0.000	0.000	0.000	0.000	0.000
136	B	144	SER	0	0.054	0.039	25.120	0.005	0.005	0.000	0.000	0.000	0.000
137	B	145	CYS	0	-0.023	0.002	26.593	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	146	GLY	0	0.050	0.004	27.844	0.009	0.009	0.000	0.000	0.000	0.000
139	B	147	SER	0	-0.056	-0.019	23.194	0.005	0.005	0.000	0.000	0.000	0.000
140	B	148	VAL	0	-0.004	-0.012	22.309	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.005	-0.016	18.689	0.008	0.008	0.000	0.000	0.000	0.000
142	B	150	PHE	0	-0.040	-0.040	17.204	0.003	0.003	0.000	0.000	0.000	0.000
143	B	151	ASN	0	0.042	0.011	13.019	-0.070	-0.070	0.000	0.000	0.000	0.000
144	B	152	ILE	0	-0.051	-0.014	14.982	0.041	0.041	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.829	-0.881	14.888	-0.335	-0.335	0.000	0.000	0.000	0.000
146	B	154	TYR	0	0.004	-0.014	13.669	0.026	0.026	0.000	0.000	0.000	0.000
147	B	155	ASP	-1	-0.814	-0.910	18.396	-0.069	-0.069	0.000	0.000	0.000	0.000
148	B	156	CYS	0	-0.048	0.000	20.483	0.020	0.020	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.020	0.017	19.714	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	158	SER	0	-0.002	-0.015	18.899	0.010	0.010	0.000	0.000	0.000	0.000
151	B	159	PHE	0	0.023	0.007	19.445	-0.017	-0.017	0.000	0.000	0.000	0.000
152	B	160	CYS	0	0.036	0.021	18.212	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	161	TYR	0	-0.017	0.016	20.063	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	162	MET	0	0.011	0.022	21.868	0.016	0.016	0.000	0.000	0.000	0.000
155	B	163	HIS	0	-0.001	0.002	23.734	-0.017	-0.017	0.000	0.000	0.000	0.000
156	B	164	HIS	1	0.778	0.886	25.226	0.097	0.097	0.000	0.000	0.000	0.000
157	B	165	MET	0	-0.002	0.011	27.229	0.011	0.011	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.783	-0.883	25.559	-0.065	-0.065	0.000	0.000	0.000	0.000
159	B	167	LEU	0	-0.037	-0.012	25.546	0.005	0.005	0.000	0.000	0.000	0.000
160	B	168	PRO	0	0.031	0.011	27.391	0.002	0.002	0.000	0.000	0.000	0.000
161	B	169	THR	0	-0.064	-0.038	24.892	0.006	0.006	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.008	0.006	24.512	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	171	VAL	0	-0.075	-0.016	20.690	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	172	HIS	0	-0.045	-0.017	21.111	0.017	0.017	0.000	0.000	0.000	0.000
165	B	173	ALA	0	0.055	0.022	22.675	-0.021	-0.021	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.024	-0.009	24.627	0.017	0.017	0.000	0.000	0.000	0.000
167	B	175	THR	0	-0.059	-0.030	25.524	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	176	ASP	-1	-0.688	-0.818	24.189	-0.138	-0.138	0.000	0.000	0.000	0.000
169	B	177	LEU	0	0.009	0.000	23.930	0.014	0.014	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.859	-0.862	27.062	-0.105	-0.105	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.004	0.009	28.998	0.006	0.006	0.000	0.000	0.000	0.000
172	B	180	ASN	0	-0.021	-0.025	28.199	0.010	0.010	0.000	0.000	0.000	0.000
173	B	181	PHE	0	0.017	0.002	27.225	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	182	TYR	0	-0.032	0.008	21.660	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	183	GLY	0	0.104	0.041	24.843	0.004	0.004	0.000	0.000	0.000	0.000
176	B	184	PRO	0	-0.054	0.001	26.161	0.010	0.010	0.000	0.000	0.000	0.000
177	B	185	PHE	0	-0.002	-0.009	24.949	0.007	0.007	0.000	0.000	0.000	0.000
178	B	186	VAL	0	0.022	0.007	30.460	0.002	0.002	0.000	0.000	0.000	0.000
179	B	187	ASP	-1	-0.713	-0.783	32.750	-0.067	-0.067	0.000	0.000	0.000	0.000
180	B	188	ARG	1	0.838	0.906	34.084	0.065	0.065	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.011	0.008	35.485	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	190	THR	0	0.007	0.006	36.463	0.003	0.003	0.000	0.000	0.000	0.000
183	B	191	ALA	0	0.013	0.015	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	192	GLN	0	0.017	-0.001	31.692	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	193	ALA	0	0.029	0.005	29.543	0.002	0.002	0.000	0.000	0.000	0.000
186	B	194	ALA	0	0.024	0.024	24.359	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.029	0.017	26.301	0.007	0.007	0.000	0.000	0.000	0.000
188	B	196	THR	0	-0.022	-0.015	24.639	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	197	ASP	-1	-0.789	-0.888	18.225	-0.310	-0.310	0.000	0.000	0.000	0.000
190	B	198	THR	0	-0.009	0.013	18.927	0.016	0.016	0.000	0.000	0.000	0.000
191	B	199	THR	0	-0.018	-0.003	13.480	-0.027	-0.027	0.000	0.000	0.000	0.000
192	B	200	ILE	0	-0.009	-0.003	12.224	0.041	0.041	0.000	0.000	0.000	0.000
193	B	201	THR	0	0.032	-0.027	12.236	-0.090	-0.090	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.029	0.013	11.869	-0.034	-0.034	0.000	0.000	0.000	0.000
195	B	203	ASN	0	-0.001	-0.003	8.482	-0.028	-0.028	0.000	0.000	0.000	0.000
196	B	204	VAL	0	0.000	0.020	7.680	-0.161	-0.161	0.000	0.000	0.000	0.000
197	B	205	LEU	0	0.000	-0.005	9.038	0.009	0.009	0.000	0.000	0.000	0.000
198	B	206	ALA	0	0.025	0.018	6.545	0.071	0.071	0.000	0.000	0.000	0.000
199	B	207	TRP	0	0.012	0.004	2.953	-0.220	0.869	0.087	-0.227	-0.948	0.001
200	B	208	LEU	0	0.010	-0.001	5.632	0.442	0.442	0.000	0.000	0.000	0.000
201	B	209	TYR	0	-0.030	-0.047	8.116	0.103	0.103	0.000	0.000	0.000	0.000
202	B	210	ALA	0	0.029	0.022	3.196	-1.464	-0.183	0.514	-0.579	-1.217	0.006
203	B	211	ALA	0	0.003	0.001	5.253	0.064	0.064	0.000	0.000	0.000	0.000
204	B	212	VAL	0	-0.010	0.005	6.120	-0.063	-0.063	0.000	0.000	0.000	0.000
205	B	213	ILE	0	-0.052	-0.018	5.799	0.004	0.004	0.000	0.000	0.000	0.000
206	B	214	ASN	0	-0.110	-0.060	2.987	-1.416	-0.139	0.191	-0.451	-1.017	0.000
207	B	215	GLY	0	-0.028	-0.007	6.498	0.022	0.022	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.872	-0.941	7.471	-0.371	-0.371	0.000	0.000	0.000	0.000
209	B	217	ARG	1	0.976	0.956	9.461	0.113	0.113	0.000	0.000	0.000	0.000
210	B	218	TRP	0	-0.039	-0.015	11.457	0.013	0.013	0.000	0.000	0.000	0.000
211	B	219	PHE	0	0.039	0.021	9.694	0.001	0.001	0.000	0.000	0.000	0.000
212	B	220	LEU	0	-0.027	0.014	13.979	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	221	ASN	0	0.002	-0.020	16.434	0.022	0.022	0.000	0.000	0.000	0.000
214	B	222	ARG	1	0.904	0.945	20.193	0.083	0.083	0.000	0.000	0.000	0.000
215	B	223	PHE	0	-0.051	-0.017	22.659	0.010	0.010	0.000	0.000	0.000	0.000
216	B	224	THR	0	0.035	0.011	22.192	-0.006	-0.006	0.000	0.000	0.000	0.000
217	B	225	THR	0	-0.105	-0.073	21.292	0.010	0.010	0.000	0.000	0.000	0.000
218	B	226	THR	0	0.001	-0.016	24.047	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	227	LEU	0	0.079	0.031	21.125	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	228	ASN	0	-0.023	-0.011	23.669	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	229	ASP	-1	-0.716	-0.836	25.813	-0.166	-0.166	0.000	0.000	0.000	0.000
222	B	230	PHE	0	0.039	0.027	17.051	0.000	0.000	0.000	0.000	0.000	0.000
223	B	231	ASN	0	0.010	0.004	22.219	-0.016	-0.016	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.023	-0.001	23.510	0.001	0.001	0.000	0.000	0.000	0.000
225	B	233	VAL	0	-0.021	-0.012	21.705	0.005	0.005	0.000	0.000	0.000	0.000
226	B	234	ALA	0	-0.023	-0.016	20.064	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	235	MET	0	0.023	-0.003	21.501	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	236	LYS	1	0.871	0.965	24.306	0.169	0.169	0.000	0.000	0.000	0.000
229	B	237	TYR	0	-0.012	-0.032	20.135	0.019	0.019	0.000	0.000	0.000	0.000
230	B	238	ASN	0	-0.044	-0.008	20.319	-0.020	-0.020	0.000	0.000	0.000	0.000
231	B	239	TYR	0	0.020	-0.005	14.189	-0.048	-0.048	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.904	-0.954	17.118	-0.266	-0.266	0.000	0.000	0.000	0.000
233	B	241	PRO	0	-0.020	0.015	18.809	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.027	-0.014	15.712	-0.018	-0.018	0.000	0.000	0.000	0.000
235	B	243	THR	0	0.012	-0.035	19.048	0.024	0.024	0.000	0.000	0.000	0.000
236	B	244	GLN	0	-0.017	-0.033	19.647	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	245	ASP	-1	-0.828	-0.890	19.119	-0.312	-0.312	0.000	0.000	0.000	0.000
238	B	246	HIS	0	0.035	0.019	15.647	-0.044	-0.044	0.000	0.000	0.000	0.000
239	B	247	VAL	0	-0.026	-0.014	15.386	-0.039	-0.039	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.853	-0.924	16.772	-0.274	-0.274	0.000	0.000	0.000	0.000
241	B	249	ILE	0	-0.057	-0.029	12.512	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	250	LEU	0	-0.022	-0.011	10.562	-0.069	-0.069	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.042	0.032	13.241	0.008	0.008	0.000	0.000	0.000	0.000
244	B	252	PRO	0	-0.028	-0.022	11.768	0.026	0.026	0.000	0.000	0.000	0.000
245	B	253	LEU	0	0.024	0.013	7.332	0.010	0.010	0.000	0.000	0.000	0.000
246	B	254	SER	0	-0.016	0.018	11.131	0.065	0.065	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.029	-0.024	14.544	0.039	0.039	0.000	0.000	0.000	0.000
248	B	256	GLN	0	-0.050	-0.018	8.912	0.038	0.038	0.000	0.000	0.000	0.000
249	B	257	THR	0	-0.027	-0.034	10.549	0.047	0.047	0.000	0.000	0.000	0.000
250	B	258	GLY	0	-0.013	0.002	13.533	0.034	0.034	0.000	0.000	0.000	0.000
251	B	259	ILE	0	-0.039	-0.004	14.491	0.022	0.022	0.000	0.000	0.000	0.000
252	B	260	ALA	0	0.061	0.044	15.640	-0.038	-0.038	0.000	0.000	0.000	0.000
253	B	261	VAL	0	0.044	0.026	15.088	0.000	0.000	0.000	0.000	0.000	0.000
254	B	262	LEU	0	-0.006	-0.012	16.835	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	263	ASP	-1	-0.787	-0.887	18.369	-0.179	-0.179	0.000	0.000	0.000	0.000
256	B	264	MET	0	0.007	0.015	11.351	0.008	0.008	0.000	0.000	0.000	0.000
257	B	265	CYS	0	-0.084	-0.045	15.849	-0.017	-0.017	0.000	0.000	0.000	0.000
258	B	266	ALA	0	-0.013	0.004	17.585	0.006	0.006	0.000	0.000	0.000	0.000
259	B	267	SER	0	0.012	-0.003	15.455	0.010	0.010	0.000	0.000	0.000	0.000
260	B	268	LEU	0	-0.014	-0.002	13.375	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	269	LYS	1	0.860	0.917	16.084	0.175	0.175	0.000	0.000	0.000	0.000
262	B	270	GLU	-1	-0.901	-0.934	19.301	-0.143	-0.143	0.000	0.000	0.000	0.000
263	B	271	LEU	0	0.021	0.008	13.131	0.009	0.009	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.062	-0.027	16.194	0.006	0.006	0.000	0.000	0.000	0.000
265	B	273	GLN	0	-0.108	-0.042	18.764	0.022	0.022	0.000	0.000	0.000	0.000
266	B	274	ASN	0	-0.049	-0.035	20.813	0.027	0.027	0.000	0.000	0.000	0.000
267	B	275	GLY	0	-0.025	0.010	17.682	0.015	0.015	0.000	0.000	0.000	0.000
268	B	276	MET	0	-0.018	-0.028	13.351	0.016	0.016	0.000	0.000	0.000	0.000
269	B	277	NME	0	-0.009	0.011	16.230	0.019	0.019	0.000	0.000	0.000	0.000
270	B	279	ACE	0	-0.025	-0.020	9.038	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	280	THR	0	-0.057	-0.030	9.351	0.066	0.066	0.000	0.000	0.000	0.000
272	B	281	ILE	0	0.047	0.049	7.045	0.050	0.050	0.000	0.000	0.000	0.000
273	B	282	LEU	0	-0.010	-0.007	2.280	-2.441	-0.984	2.541	-1.101	-2.897	0.002
274	B	283	GLY	0	-0.042	-0.009	3.799	-0.952	-0.697	0.003	-0.117	-0.141	-0.001
275	B	284	SER	0	-0.034	-0.015	6.068	0.244	0.244	0.000	0.000	0.000	0.000
276	B	285	ALA	0	0.001	-0.012	7.552	0.123	0.123	0.000	0.000	0.000	0.000
277	B	286	LEU	0	-0.007	0.002	9.650	0.046	0.046	0.000	0.000	0.000	0.000
278	B	287	LEU	0	0.021	0.005	9.552	-0.140	-0.140	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.766	-0.861	4.663	-1.341	-1.300	0.000	-0.004	-0.037	0.000
280	B	289	ASP	-1	-0.712	-0.808	7.778	-0.639	-0.639	0.000	0.000	0.000	0.000
281	B	290	GLU	-1	-0.811	-0.892	7.895	-0.394	-0.394	0.000	0.000	0.000	0.000
282	B	291	PHE	0	0.010	0.005	2.736	-3.496	-1.876	4.306	-1.217	-4.709	-0.011
283	B	292	THR	0	-0.033	-0.015	5.440	0.211	0.211	0.000	0.000	0.000	0.000
284	B	293	PRO	0	0.054	-0.002	6.101	-0.362	-0.362	0.000	0.000	0.000	0.000
285	B	294	PHE	0	-0.006	-0.009	7.356	-0.121	-0.121	0.000	0.000	0.000	0.000
286	B	295	ASP	-1	-0.766	-0.852	4.970	-1.136	-1.136	0.000	0.000	0.000	0.000
287	B	296	VAL	0	-0.018	0.012	2.511	-2.101	-0.711	0.742	-0.579	-1.552	0.002
288	B	297	VAL	0	-0.091	-0.036	3.567	-0.706	-0.197	0.003	-0.152	-0.361	-0.002
289	B	298	ARG	0	-0.049	-0.018	4.873	-0.896	-0.763	0.000	-0.005	-0.127	0.000
290	B	303	HOH	0	-0.031	-0.036	32.315	0.001	0.001	0.000	0.000	0.000	0.000
291	B	306	HOH	0	-0.042	-0.042	14.329	0.028	0.028	0.000	0.000	0.000	0.000
292	B	307	HOH	0	-0.029	-0.023	9.459	0.007	0.007	0.000	0.000	0.000	0.000
293	B	308	HOH	0	0.021	0.002	36.279	0.002	0.002	0.000	0.000	0.000	0.000
294	B	309	HOH	0	-0.037	-0.027	32.662	0.000	0.000	0.000	0.000	0.000	0.000
295	B	310	HOH	0	-0.064	-0.057	26.408	0.005	0.005	0.000	0.000	0.000	0.000
296	B	311	HOH	0	-0.010	-0.010	28.702	0.004	0.004	0.000	0.000	0.000	0.000
297	B	313	HOH	0	-0.040	-0.034	27.134	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	314	HOH	0	-0.039	-0.035	6.801	0.119	0.119	0.000	0.000	0.000	0.000
299	B	315	HOH	0	-0.047	-0.044	18.876	0.008	0.008	0.000	0.000	0.000	0.000
300	B	317	HOH	0	-0.029	-0.021	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
301	B	319	HOH	0	-0.006	-0.015	24.948	0.004	0.004	0.000	0.000	0.000	0.000
302	B	320	HOH	0	-0.050	-0.033	31.062	0.003	0.003	0.000	0.000	0.000	0.000
303	B	322	HOH	0	-0.005	-0.028	23.921	0.006	0.006	0.000	0.000	0.000	0.000
304	B	323	HOH	0	0.008	-0.007	30.807	0.002	0.002	0.000	0.000	0.000	0.000
305	B	325	HOH	0	-0.001	-0.006	21.108	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	326	HOH	0	-0.026	-0.038	23.248	0.004	0.004	0.000	0.000	0.000	0.000
307	B	327	HOH	0	-0.057	-0.049	11.239	0.020	0.020	0.000	0.000	0.000	0.000
308	B	328	HOH	0	-0.027	-0.020	10.201	0.019	0.019	0.000	0.000	0.000	0.000
309	B	331	HOH	0	-0.054	-0.047	25.525	-0.005	-0.005	0.000	0.000	0.000	0.000
310	B	332	HOH	0	-0.014	-0.018	37.490	0.000	0.000	0.000	0.000	0.000	0.000
311	B	333	HOH	0	-0.026	-0.023	12.227	-0.028	-0.028	0.000	0.000	0.000	0.000
312	B	334	HOH	0	0.017	-0.007	33.824	0.001	0.001	0.000	0.000	0.000	0.000
313	B	335	HOH	0	-0.010	-0.034	6.638	-0.103	-0.103	0.000	0.000	0.000	0.000
314	B	336	HOH	0	0.010	0.002	34.118	0.000	0.000	0.000	0.000	0.000	0.000
315	B	337	HOH	0	-0.004	-0.008	17.641	-0.012	-0.012	0.000	0.000	0.000	0.000
316	B	338	HOH	0	-0.016	-0.025	38.737	0.002	0.002	0.000	0.000	0.000	0.000
317	B	339	HOH	0	-0.019	-0.029	23.292	-0.007	-0.007	0.000	0.000	0.000	0.000
318	B	344	HOH	0	0.003	-0.008	25.249	0.000	0.000	0.000	0.000	0.000	0.000
319	B	346	HOH	0	-0.002	-0.015	21.779	0.009	0.009	0.000	0.000	0.000	0.000
320	B	347	HOH	0	-0.028	-0.032	33.443	0.000	0.000	0.000	0.000	0.000	0.000
321	B	348	HOH	0	-0.037	-0.022	25.936	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	351	HOH	0	-0.018	-0.023	31.968	0.003	0.003	0.000	0.000	0.000	0.000
323	B	352	HOH	0	-0.017	-0.029	31.412	0.002	0.002	0.000	0.000	0.000	0.000
324	B	353	HOH	0	-0.011	-0.013	24.197	0.006	0.006	0.000	0.000	0.000	0.000
325	B	355	HOH	0	-0.001	-0.004	36.786	0.001	0.001	0.000	0.000	0.000	0.000
326	B	358	HOH	0	-0.037	-0.030	39.780	0.000	0.000	0.000	0.000	0.000	0.000
327	B	359	HOH	0	-0.004	-0.007	27.975	0.001	0.001	0.000	0.000	0.000	0.000
328	B	360	HOH	0	0.023	0.012	50.043	0.000	0.000	0.000	0.000	0.000	0.000
329	B	365	HOH	0	0.010	-0.006	23.882	0.006	0.006	0.000	0.000	0.000	0.000
330	B	366	HOH	0	-0.028	-0.030	23.113	0.007	0.007	0.000	0.000	0.000	0.000
331	B	370	HOH	0	0.008	0.006	28.103	-0.005	-0.005	0.000	0.000	0.000	0.000
332	B	372	HOH	0	0.002	0.005	30.187	-0.004	-0.004	0.000	0.000	0.000	0.000
333	B	373	HOH	0	-0.036	-0.024	29.320	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE )