FMO DATABASE

FMODB ID: J3439

Calculation Name: 7VK3-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK3

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	323
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4203257.045287
FMO2-HF: Nuclear repulsion	4081712.618449
FMO2-HF: Total energy	-121544.426838
FMO2-MP2: Total energy	-121885.717644

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.
-19.228	-11.064	19.996	-8.132	-20.023	0.003

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 : 0.012 / 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	0.861	0.927	3.803	0.342	2.735	-0.029	-1.111	-1.253	0.006
4	B	6	MET	0	-0.022	-0.003	6.009	-0.203	-0.203	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.024	0.017	8.466	-0.259	-0.259	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.011	-0.014	11.894	0.132	0.132	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.003	-0.013	13.796	-0.012	-0.012	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.029	-0.015	16.740	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.023	0.021	19.759	-0.032	-0.032	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.892	0.925	21.037	-0.189	-0.189	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.024	0.013	21.125	-0.019	-0.019	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.798	-0.863	21.806	0.219	0.219	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.086	-0.038	25.596	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	16	CYS	0	0.001	-0.006	27.277	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.014	0.015	26.369	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.021	-0.008	29.419	0.003	0.003	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.016	0.006	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.017	-0.012	34.663	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.014	-0.007	36.792	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.024	-0.001	39.632	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.014	-0.003	42.065	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.015	-0.001	42.315	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.031	0.008	36.888	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.013	0.002	35.314	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.026	0.002	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.029	-0.024	28.888	0.013	0.013	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.012	0.005	30.981	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.014	-0.006	26.457	0.009	0.009	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.044	-0.031	29.962	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.020	0.008	27.555	0.008	0.008	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.775	-0.862	31.820	0.028	0.028	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.799	-0.892	34.739	0.028	0.028	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.031	-0.017	35.017	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.015	-0.011	33.881	0.005	0.005	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.017	-0.017	30.798	-0.008	-0.008	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.033	0.010	31.566	0.006	0.006	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.044	0.027	30.076	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.851	0.888	32.767	0.025	0.025	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.015	-0.020	31.636	0.004	0.004	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.037	0.020	35.988	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.071	-0.040	37.574	0.002	0.002	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.084	-0.027	39.439	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.019	-0.036	40.519	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	-0.002	-0.021	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.907	-0.955	41.447	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.858	-0.894	42.908	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.017	-0.013	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	50	LEU	0	-0.005	0.017	39.863	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.022	-0.018	41.768	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.022	0.039	39.658	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.029	0.003	42.587	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.054	-0.004	37.347	0.003	0.003	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.908	-0.959	42.769	-0.015	-0.015	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.870	-0.911	44.997	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.009	-0.017	43.497	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.031	-0.030	42.135	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.017	0.005	45.488	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.809	0.893	49.018	0.005	0.005	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.860	0.951	44.697	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.034	0.007	47.956	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.013	-0.006	46.178	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.027	0.013	46.235	0.002	0.002	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.050	-0.021	46.088	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.035	0.023	40.650	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.016	0.002	41.592	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.055	0.020	36.970	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.032	-0.012	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.054	0.028	35.299	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.015	0.005	35.338	0.003	0.003	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.019	-0.022	36.004	-0.003	-0.003	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.018	0.013	38.696	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	74	GLN	0	0.013	-0.005	40.845	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.007	0.004	37.549	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.871	0.928	41.960	-0.035	-0.035	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.012	0.018	41.373	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.038	-0.032	43.779	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.008	-0.012	44.296	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.008	0.003	41.881	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	SER	0	-0.007	-0.008	40.655	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	-0.005	0.010	38.004	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	0.017	0.021	33.436	0.004	0.004	0.000	0.000	0.000	0.000
82	B	84	ASN	0	0.071	0.049	33.912	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.039	-0.016	32.272	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.002	0.016	30.645	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.024	-0.010	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.883	0.938	35.015	0.004	0.004	0.000	0.000	0.000	0.000
87	B	89	LEU	0	0.001	-0.005	37.145	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.870	0.939	38.414	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.022	-0.008	38.436	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.833	-0.922	41.356	0.034	0.034	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.023	-0.008	39.903	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.004	0.000	37.573	0.000	0.000	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.016	-0.008	31.285	0.008	0.008	0.000	0.000	0.000	0.000
94	B	96	PRO	0	0.004	0.006	34.289	0.000	0.000	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.878	0.946	29.949	-0.098	-0.098	0.000	0.000	0.000	0.000
96	B	98	THR	0	-0.024	-0.010	29.315	0.005	0.005	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.032	-0.004	25.303	0.001	0.001	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.897	0.924	25.426	-0.070	-0.070	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.065	-0.046	24.606	0.005	0.005	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.939	0.969	20.889	0.014	0.014	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.002	0.003	24.075	0.002	0.002	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.007	0.003	20.170	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.813	0.892	22.917	0.082	0.082	0.000	0.000	0.000	0.000
104	B	106	ILE	0	0.005	0.012	16.918	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.013	-0.009	18.439	0.013	0.013	0.000	0.000	0.000	0.000
106	B	108	PRO	0	0.001	-0.017	17.382	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.046	0.030	13.814	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.017	0.022	12.253	-0.055	-0.055	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.019	-0.016	8.613	0.047	0.047	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.033	-0.010	11.971	0.037	0.037	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.012	0.010	12.882	0.037	0.037	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.016	0.017	14.836	-0.022	-0.022	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.003	0.000	17.880	0.036	0.036	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.025	0.023	20.616	-0.022	-0.022	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.059	-0.019	22.369	0.024	0.024	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.055	0.018	24.800	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.017	-0.008	29.257	0.003	0.003	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.021	0.012	30.738	0.002	0.002	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.027	-0.002	28.550	0.007	0.007	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.026	-0.035	24.227	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.056	-0.010	24.160	0.003	0.003	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.029	0.004	20.074	0.022	0.022	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.030	-0.016	15.612	-0.029	-0.029	0.000	0.000	0.000	0.000
124	B	126	TYR	0	-0.007	0.005	13.773	0.040	0.040	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.005	-0.004	8.456	0.059	0.059	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.051	-0.014	11.401	-0.046	-0.046	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.051	0.012	10.537	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.044	-0.001	12.531	0.031	0.031	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.780	0.856	12.495	0.352	0.352	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.051	0.020	16.012	0.029	0.029	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.061	-0.006	19.072	0.015	0.015	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.007	-0.015	20.632	0.018	0.018	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.023	-0.002	20.344	0.019	0.019	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.049	0.025	16.883	-0.026	-0.026	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.963	0.975	14.806	0.312	0.312	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.024	0.016	16.351	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.050	-0.026	18.353	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.041	-0.028	20.567	0.025	0.025	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.074	0.050	23.877	-0.008	-0.008	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.033	0.002	27.251	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.060	0.027	30.677	0.007	0.007	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.033	-0.011	25.509	0.004	0.004	0.000	0.000	0.000	0.000
143	B	145	CYS	0	0.001	0.020	26.526	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.049	0.010	27.909	0.007	0.007	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.069	-0.029	23.272	0.012	0.012	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.010	0.007	22.644	-0.014	-0.014	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.003	-0.010	19.088	0.014	0.014	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.058	-0.051	17.293	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.047	0.010	13.414	0.011	0.011	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.071	-0.025	15.041	0.001	0.001	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.872	-0.921	15.459	0.017	0.017	0.000	0.000	0.000	0.000
152	B	154	TYR	0	-0.049	-0.028	17.661	0.022	0.022	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.869	-0.934	18.935	0.092	0.092	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.014	0.002	20.997	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.007	-0.006	20.065	0.003	0.003	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.006	-0.002	18.904	-0.018	-0.018	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.069	0.029	19.729	0.000	0.000	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.000	0.022	18.737	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.013	0.022	20.446	-0.011	-0.011	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.017	0.022	22.380	0.016	0.016	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.008	0.011	23.718	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	164	HIS	0	-0.020	-0.010	25.292	0.007	0.007	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.013	0.016	27.442	0.007	0.007	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.923	-0.960	26.376	-0.021	-0.021	0.000	0.000	0.000	0.000
165	B	167	LEU	0	0.002	0.011	25.595	0.002	0.002	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.037	0.010	27.357	0.000	0.000	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.057	-0.047	24.811	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.020	0.024	23.360	-0.010	-0.010	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.049	-0.010	20.714	0.000	0.000	0.000	0.000	0.000	0.000
170	B	172	HIS	0	0.013	0.011	21.636	0.024	0.024	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.032	0.007	22.363	-0.015	-0.015	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.019	-0.009	24.678	0.013	0.013	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.025	-0.009	25.579	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.734	-0.850	24.921	-0.046	-0.046	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.026	-0.023	24.603	0.006	0.006	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.927	-0.942	27.801	-0.023	-0.023	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.029	-0.009	29.759	0.000	0.000	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.037	-0.038	28.875	0.000	0.000	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.059	0.010	27.634	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.065	-0.008	22.303	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.045	0.009	25.107	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.070	-0.024	26.508	0.008	0.008	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.024	-0.020	25.110	0.000	0.000	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.023	0.012	30.649	0.002	0.002	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.772	-0.825	33.091	-0.026	-0.026	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.862	0.920	34.225	0.031	0.031	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.017	0.001	34.707	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.026	-0.008	35.724	0.002	0.002	0.000	0.000	0.000	0.000
189	B	191	ALA	0	-0.006	-0.001	34.877	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	192	GLN	0	-0.010	0.007	31.111	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.018	0.005	29.603	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.020	0.013	24.403	0.000	0.000	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.000	-0.002	26.014	0.000	0.000	0.000	0.000	0.000	0.000
194	B	196	THR	0	0.014	-0.002	23.615	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.886	-0.940	17.993	-0.264	-0.264	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.051	-0.051	18.901	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	199	THR	0	0.006	0.008	13.191	-0.021	-0.021	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.021	-0.012	11.933	0.035	0.035	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.019	-0.024	12.027	-0.081	-0.081	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.022	0.005	12.035	-0.034	-0.034	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.012	0.002	8.316	0.006	0.006	0.000	0.000	0.000	0.000
202	B	204	VAL	0	-0.002	0.020	7.508	-0.189	-0.189	0.000	0.000	0.000	0.000
203	B	205	LEU	0	-0.004	-0.004	8.708	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.022	0.016	6.575	0.059	0.059	0.000	0.000	0.000	0.000
205	B	207	TRP	0	0.000	0.001	2.726	-0.314	0.735	0.161	-0.259	-0.950	0.002
206	B	208	LEU	0	0.005	-0.004	5.399	0.348	0.391	-0.001	0.000	-0.042	0.000
207	B	209	TYR	0	-0.036	-0.049	8.020	0.055	0.055	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.034	0.022	3.438	-1.052	-0.046	0.242	-0.388	-0.860	0.004
209	B	211	ALA	0	-0.002	0.004	5.561	-0.377	-0.187	-0.001	-0.004	-0.185	0.000
210	B	212	VAL	0	-0.014	0.001	6.869	-0.136	-0.136	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.031	-0.008	6.469	-0.019	-0.019	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.104	-0.058	3.015	-2.095	-1.044	0.066	-0.320	-0.797	0.000
213	B	215	GLY	0	-0.008	0.006	6.519	-0.031	-0.031	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.905	-0.947	8.424	-0.753	-0.753	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.939	0.940	10.349	0.286	0.286	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.023	-0.018	12.204	0.075	0.075	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.010	-0.001	10.636	0.025	0.025	0.000	0.000	0.000	0.000
218	B	220	LEU	0	-0.005	0.022	14.724	0.013	0.013	0.000	0.000	0.000	0.000
219	B	221	ASN	0	-0.033	-0.023	17.614	0.023	0.023	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.915	0.945	21.396	0.132	0.132	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.052	-0.024	23.454	0.015	0.015	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.065	0.021	22.162	-0.009	-0.009	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.037	-0.007	21.649	0.012	0.012	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.004	-0.033	24.123	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.057	0.019	21.719	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	228	ASN	0	0.017	0.002	24.088	-0.008	-0.008	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.852	-0.892	25.969	-0.143	-0.143	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.016	-0.014	16.823	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.017	0.005	22.355	-0.005	-0.005	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.008	0.005	23.566	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.032	-0.026	21.790	0.002	0.002	0.000	0.000	0.000	0.000
232	B	234	ALA	0	-0.002	0.003	20.002	-0.007	-0.007	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.048	0.012	21.274	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.889	0.981	23.733	0.176	0.176	0.000	0.000	0.000	0.000
235	B	237	TYR	0	0.002	-0.019	20.249	0.015	0.015	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.019	-0.008	19.994	-0.013	-0.013	0.000	0.000	0.000	0.000
237	B	239	TYR	0	-0.013	-0.019	13.810	-0.049	-0.049	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.863	-0.885	17.005	-0.212	-0.212	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.044	-0.006	18.808	-0.011	-0.011	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.001	-0.007	16.154	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	243	THR	0	-0.012	-0.050	19.554	0.014	0.014	0.000	0.000	0.000	0.000
242	B	244	GLN	0	-0.002	-0.028	19.910	-0.015	-0.015	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.803	-0.886	19.786	-0.177	-0.177	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.013	0.008	15.820	-0.026	-0.026	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.034	-0.014	15.496	-0.030	-0.030	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.853	-0.916	16.750	-0.184	-0.184	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.082	-0.036	12.297	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.026	-0.019	10.441	-0.035	-0.035	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.034	0.030	12.948	0.000	0.000	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.009	-0.021	11.976	0.014	0.014	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.016	0.006	7.381	0.006	0.006	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.033	-0.001	11.245	0.025	0.025	0.000	0.000	0.000	0.000
253	B	255	ALA	0	0.004	0.000	14.512	0.019	0.019	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.044	-0.023	8.890	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.032	-0.026	10.909	0.010	0.010	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.021	-0.003	13.701	0.012	0.012	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.020	0.007	14.741	0.009	0.009	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.034	0.039	15.622	-0.016	-0.016	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.056	0.029	15.002	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.034	0.015	16.844	-0.012	-0.012	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.884	-0.932	18.965	-0.222	-0.222	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.080	0.038	11.485	-0.008	-0.008	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.073	-0.044	16.041	-0.022	-0.022	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.055	-0.015	17.745	0.001	0.001	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.028	0.010	15.926	0.008	0.008	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.018	-0.004	13.268	-0.009	-0.009	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.890	0.931	16.128	0.189	0.189	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.897	-0.941	19.680	-0.214	-0.214	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.029	-0.017	13.830	0.000	0.000	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.049	-0.013	16.354	0.000	0.000	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.094	-0.032	19.286	0.016	0.016	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.019	-0.011	22.219	0.006	0.006	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.036	0.038	19.458	0.007	0.007	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.006	-0.012	12.089	-0.005	-0.005	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.051	-0.035	17.551	0.008	0.008	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.010	0.016	18.695	0.013	0.013	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.904	0.965	14.842	0.284	0.284	0.000	0.000	0.000	0.000
278	B	280	THR	0	0.000	-0.003	10.349	0.016	0.016	0.000	0.000	0.000	0.000
279	B	281	ILE	0	-0.020	-0.002	7.694	0.058	0.058	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.042	0.022	2.945	-1.388	-0.193	0.189	-0.287	-1.097	0.001
281	B	283	GLY	0	-0.028	-0.006	5.492	-0.392	-0.392	0.000	0.000	0.000	0.000
282	B	284	SER	0	-0.028	-0.017	7.619	0.252	0.252	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.026	0.002	9.303	0.059	0.059	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.038	-0.020	10.967	0.082	0.082	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.018	0.016	9.608	-0.149	-0.149	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.788	-0.881	4.879	-1.092	-1.092	0.000	0.000	0.000	0.000
287	B	289	ASP	-1	-0.734	-0.832	7.678	-0.561	-0.561	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.846	-0.910	7.423	-0.308	-0.308	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.019	-0.014	2.796	-4.462	-1.906	3.540	-1.329	-4.767	-0.015
290	B	292	THR	0	-0.019	-0.013	5.342	0.123	0.162	-0.001	-0.001	-0.036	0.000
291	B	293	PRO	0	0.058	0.000	5.973	-0.288	-0.288	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.025	0.007	7.147	-0.065	-0.065	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.759	-0.830	4.911	-0.460	-0.460	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.003	0.003	2.469	-1.428	-0.345	0.634	-0.416	-1.301	0.001
295	B	297	VAL	0	0.001	0.001	3.667	-0.148	0.045	0.002	0.003	-0.197	0.000
296	B	298	ARG	1	0.878	0.934	6.909	0.127	0.127	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.089	-0.054	2.157	-4.582	-6.877	11.558	-3.063	-6.200	0.014
298	B	300	CYS	0	-0.092	-0.037	2.547	-0.696	-1.114	3.636	-0.921	-2.296	-0.010
299	B	301	SER	-1	-0.923	-0.948	4.553	-0.006	0.073	0.000	-0.036	-0.042	0.000
300	B	403	HOH	0	-0.059	-0.042	28.185	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	408	HOH	0	0.035	0.027	28.195	0.000	0.000	0.000	0.000	0.000	0.000
302	B	409	HOH	0	-0.021	-0.025	24.253	0.001	0.001	0.000	0.000	0.000	0.000
303	B	410	HOH	0	-0.017	-0.021	6.908	0.144	0.144	0.000	0.000	0.000	0.000
304	B	411	HOH	0	-0.040	-0.039	37.170	0.000	0.000	0.000	0.000	0.000	0.000
305	B	413	HOH	0	-0.009	-0.022	18.031	-0.007	-0.007	0.000	0.000	0.000	0.000
306	B	414	HOH	0	0.035	0.025	23.167	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	415	HOH	0	0.032	0.023	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
308	B	416	HOH	0	-0.011	-0.032	6.123	-0.121	-0.121	0.000	0.000	0.000	0.000
309	B	417	HOH	0	-0.014	-0.014	22.686	0.003	0.003	0.000	0.000	0.000	0.000
310	B	419	HOH	0	-0.015	-0.010	10.592	0.029	0.029	0.000	0.000	0.000	0.000
311	B	420	HOH	0	-0.026	-0.031	23.341	0.005	0.005	0.000	0.000	0.000	0.000
312	B	421	HOH	0	-0.019	-0.020	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	423	HOH	0	0.026	0.012	25.279	0.002	0.002	0.000	0.000	0.000	0.000
314	B	424	HOH	0	-0.012	-0.005	30.406	0.002	0.002	0.000	0.000	0.000	0.000
315	B	425	HOH	0	0.000	-0.012	18.469	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	426	HOH	0	0.010	-0.001	18.541	0.000	0.000	0.000	0.000	0.000	0.000
317	B	427	HOH	0	-0.007	-0.003	22.955	0.005	0.005	0.000	0.000	0.000	0.000
318	B	428	HOH	0	-0.055	-0.043	22.188	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	430	HOH	0	-0.005	-0.003	10.127	-0.065	-0.065	0.000	0.000	0.000	0.000
320	B	431	HOH	0	-0.008	-0.031	33.969	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	434	HOH	0	-0.062	-0.049	11.626	0.023	0.023	0.000	0.000	0.000	0.000
322	B	436	HOH	0	-0.026	-0.016	6.433	0.178	0.178	0.000	0.000	0.000	0.000
323	B	437	HOH	0	-0.009	-0.018	31.080	-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)