FMO DATABASE

FMODB ID: 7J77K

Calculation Name: 7CWC-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7CWC

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	321
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4201853.115817
FMO2-HF: Nuclear repulsion	4080460.090073
FMO2-HF: Total energy	-121393.025744
FMO2-MP2: Total energy	-121733.966068

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.
-17.384	-3.236	12.233	-7.03	-19.349	-0.008

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 : 0.008 / 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	5	LYS	1	0.842	0.906	3.808	-0.549	1.641	-0.030	-1.003	-1.157	0.006
4	B	6	MET	0	-0.022	-0.003	5.664	0.032	0.032	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.019	0.014	8.242	-0.164	-0.164	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.009	-0.016	11.985	0.072	0.072	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.011	-0.006	14.100	0.001	0.001	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.010	-0.024	16.560	-0.024	-0.024	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.040	0.029	19.614	-0.019	-0.019	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.886	0.938	20.387	-0.088	-0.088	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.016	0.008	21.230	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.842	-0.903	21.581	0.144	0.144	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.051	-0.015	25.450	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.040	-0.016	27.450	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.025	0.009	26.447	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.009	-0.002	29.501	0.002	0.002	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.010	0.002	32.321	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.010	-0.004	34.762	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.035	0.021	36.802	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.041	-0.003	39.586	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.004	0.006	41.895	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.010	-0.013	41.813	0.001	0.001	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.009	0.014	36.633	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.003	-0.019	35.289	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.045	-0.017	31.819	0.000	0.000	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.035	-0.035	28.861	0.009	0.009	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.005	0.001	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.015	-0.004	26.492	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.034	-0.028	29.951	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.013	0.008	27.705	0.004	0.004	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.784	-0.874	31.992	0.013	0.013	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.774	-0.875	35.114	0.014	0.014	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.014	-0.009	35.076	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.013	-0.010	33.909	0.003	0.003	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.018	-0.017	30.721	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.034	0.011	31.608	0.004	0.004	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.018	0.009	30.020	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.866	0.909	32.721	0.016	0.016	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.022	-0.026	31.500	0.002	0.002	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.035	0.020	35.883	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.062	-0.028	37.469	0.002	0.002	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.069	-0.028	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.001	-0.027	40.336	0.001	0.001	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.000	-0.020	40.098	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.898	-0.950	41.120	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.859	-0.893	42.840	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.053	-0.030	35.719	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.008	0.018	39.566	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.030	-0.027	41.370	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.020	0.033	39.666	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.039	0.018	42.579	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.062	0.005	37.010	0.002	0.002	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.893	-0.956	42.592	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.868	-0.918	44.955	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.025	-0.033	43.301	0.001	0.001	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.050	-0.036	41.987	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.009	0.007	45.330	0.001	0.001	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.799	0.897	48.926	0.003	0.003	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.892	0.970	44.233	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.042	0.017	47.956	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.016	-0.005	46.120	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	HIS	0	-0.006	-0.003	46.097	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.002	0.003	46.051	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.013	0.012	40.526	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.024	-0.013	41.834	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.046	0.022	37.093	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.043	-0.022	37.804	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.041	0.023	35.318	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.030	0.018	35.252	0.002	0.002	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.008	-0.010	35.898	0.000	0.000	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.018	-0.001	39.133	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.026	-0.027	40.230	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.011	-0.006	37.462	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.924	0.965	41.771	-0.022	-0.022	0.000	0.000	0.000	0.000
75	B	77	VAL	0	-0.005	0.003	41.361	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.033	-0.029	43.905	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.006	-0.009	44.198	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.020	0.007	41.732	0.000	0.000	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.021	0.012	40.133	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	0.010	0.016	37.988	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.026	0.013	33.191	0.002	0.002	0.000	0.000	0.000	0.000
82	B	84	ASN	0	0.006	-0.002	33.264	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	CYS	0	0.002	0.005	32.189	0.001	0.001	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.039	-0.016	31.097	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	0.003	-0.001	33.808	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.884	0.938	34.875	0.005	0.005	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.002	-0.006	37.040	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.827	0.912	38.450	-0.008	-0.008	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.004	-0.006	38.548	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.835	-0.930	41.447	0.021	0.021	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.043	-0.017	41.063	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.007	0.001	37.856	0.000	0.000	0.000	0.000	0.000	0.000
93	B	95	ASN	0	0.011	0.009	31.601	0.005	0.005	0.000	0.000	0.000	0.000
94	B	96	PRO	0	-0.008	0.003	34.531	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.886	0.938	30.143	-0.061	-0.061	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.003	0.001	29.630	0.003	0.003	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.031	-0.002	25.696	0.000	0.000	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.915	0.938	25.792	-0.026	-0.026	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.056	-0.038	24.781	0.001	0.001	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.934	0.965	21.438	0.021	0.021	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.000	-0.003	24.146	0.001	0.001	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.003	0.000	20.158	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.819	0.892	22.640	0.055	0.055	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.042	-0.006	16.539	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.020	0.000	17.986	0.012	0.012	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.003	-0.012	16.999	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.068	0.033	13.729	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.033	0.035	11.992	-0.032	-0.032	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.034	-0.027	8.416	0.024	0.024	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.027	-0.006	11.662	0.021	0.021	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.017	0.011	12.865	0.026	0.026	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.007	0.010	14.861	-0.013	-0.013	0.000	0.000	0.000	0.000
113	B	115	LEU	0	0.001	0.002	17.871	0.024	0.024	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.020	0.020	20.597	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.054	-0.020	22.281	0.016	0.016	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.049	0.015	24.314	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.017	-0.006	29.156	0.001	0.001	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.026	0.012	30.767	0.001	0.001	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.039	-0.003	29.297	0.004	0.004	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.018	-0.031	23.896	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.048	-0.013	24.016	0.004	0.004	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.030	0.009	19.926	0.016	0.016	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.024	-0.011	15.556	-0.021	-0.021	0.000	0.000	0.000	0.000
124	B	126	TYR	0	0.019	0.015	13.641	0.030	0.030	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.024	0.015	8.586	0.033	0.033	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.046	-0.011	11.174	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.065	0.021	10.437	0.003	0.003	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.051	-0.003	12.446	0.020	0.020	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.774	0.858	12.065	0.225	0.225	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.058	0.021	15.637	0.019	0.019	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.063	-0.012	18.752	0.008	0.008	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.009	-0.019	20.343	0.011	0.011	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.028	-0.004	20.117	0.011	0.011	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.042	0.017	16.775	-0.015	-0.015	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.891	0.931	14.939	0.167	0.167	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.020	0.014	15.880	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.039	-0.016	18.170	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.056	-0.034	20.042	0.015	0.015	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.080	0.049	23.639	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.025	0.000	26.973	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.071	0.032	30.457	0.005	0.005	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.031	-0.001	25.231	0.002	0.002	0.000	0.000	0.000	0.000
143	B	145	CYS	0	-0.021	0.007	26.430	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.057	0.021	27.802	0.004	0.004	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.062	-0.026	23.164	0.007	0.007	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.011	0.009	22.600	-0.010	-0.010	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.010	-0.013	19.113	0.009	0.009	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.043	-0.043	17.496	-0.006	-0.006	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.041	0.006	13.565	0.009	0.009	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.062	-0.028	15.340	0.005	0.005	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.866	-0.923	15.905	-0.030	-0.030	0.000	0.000	0.000	0.000
152	B	154	TYR	0	-0.013	-0.005	17.748	0.020	0.020	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.888	-0.958	18.747	0.037	0.037	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.022	0.006	21.181	0.001	0.001	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.018	-0.011	20.425	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.028	-0.021	19.108	-0.008	-0.008	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.049	0.019	19.826	0.000	0.000	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.016	0.014	18.589	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.023	0.023	20.421	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.020	0.026	22.309	0.010	0.010	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.020	0.015	23.135	-0.003	-0.003	0.000	0.000	0.000	0.000
162	B	164	HIS	1	0.804	0.901	25.171	0.018	0.018	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.032	0.025	27.172	0.005	0.005	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.868	-0.930	25.770	-0.015	-0.015	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.030	-0.007	25.235	0.001	0.001	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.051	0.021	26.914	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.063	-0.060	24.385	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.017	0.026	22.891	-0.006	-0.006	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.053	-0.014	20.021	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	172	HIS	0	0.055	0.038	21.095	0.012	0.012	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.029	0.009	22.097	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.005	-0.014	24.446	0.009	0.009	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.050	-0.022	25.434	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.731	-0.853	24.692	-0.033	-0.033	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.026	-0.022	24.475	0.004	0.004	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.877	-0.903	27.626	-0.019	-0.019	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.018	0.001	29.495	0.000	0.000	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.023	-0.035	28.447	0.000	0.000	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.046	0.006	27.531	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.060	-0.006	21.946	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.047	0.014	25.051	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.063	-0.028	26.387	0.004	0.004	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.026	-0.008	24.781	0.002	0.002	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.027	0.011	30.330	0.001	0.001	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.755	-0.830	32.778	-0.015	-0.015	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.862	0.924	33.913	0.019	0.019	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.006	0.009	33.999	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.017	-0.006	35.190	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.006	0.014	34.322	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	192	GLN	0	-0.005	0.000	30.849	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.018	0.014	29.542	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.026	0.013	24.091	0.000	0.000	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.001	0.001	25.643	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	196	THR	0	0.013	-0.007	23.026	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.825	-0.897	17.683	-0.162	-0.162	0.000	0.000	0.000	0.000
196	B	198	THR	0	0.015	0.010	18.059	0.005	0.005	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.018	-0.010	12.606	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.058	-0.017	11.575	0.021	0.021	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.049	-0.005	11.626	-0.044	-0.044	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.008	0.005	11.584	-0.007	-0.007	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.005	-0.006	8.029	0.015	0.015	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.001	0.023	7.253	-0.077	-0.077	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.002	-0.002	8.428	0.061	0.061	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.013	0.012	6.218	0.062	0.062	0.000	0.000	0.000	0.000
205	B	207	TRP	0	-0.008	-0.006	2.217	-0.283	0.705	1.147	-0.513	-1.623	0.004
206	B	208	LEU	0	0.003	-0.005	5.220	0.428	0.496	-0.001	0.000	-0.067	0.000
207	B	209	TYR	0	-0.028	-0.034	7.733	0.004	0.004	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.033	0.020	3.127	-1.417	-0.243	0.597	-0.590	-1.181	0.006
209	B	211	ALA	0	-0.009	-0.001	5.254	-0.650	-0.420	-0.001	-0.007	-0.222	0.000
210	B	212	VAL	0	-0.013	-0.006	6.810	-0.258	-0.258	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.021	-0.005	6.285	-0.063	-0.063	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.104	-0.056	3.293	-1.739	-0.906	0.025	-0.234	-0.624	-0.001
213	B	215	GLY	0	-0.018	-0.005	6.565	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.898	-0.953	8.363	-0.366	-0.366	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.928	0.964	10.147	0.231	0.231	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.013	-0.023	11.960	0.038	0.038	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.013	0.003	10.653	0.010	0.010	0.000	0.000	0.000	0.000
218	B	220	LEU	0	-0.014	0.010	14.298	0.008	0.008	0.000	0.000	0.000	0.000
219	B	221	ASN	0	-0.012	-0.016	17.676	0.007	0.007	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.946	0.968	21.197	0.077	0.077	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.055	-0.020	23.157	0.007	0.007	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.072	0.024	21.701	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	225	THR	0	0.000	0.007	21.266	0.005	0.005	0.000	0.000	0.000	0.000
224	B	226	THR	0	0.025	0.004	23.597	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.067	0.024	20.533	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	228	ASN	0	-0.046	-0.034	23.405	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.858	-0.928	25.818	-0.087	-0.087	0.000	0.000	0.000	0.000
228	B	230	PHE	0	0.028	0.017	16.324	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.071	0.030	21.183	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.005	0.020	22.862	0.000	0.000	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.015	-0.017	21.345	0.001	0.001	0.000	0.000	0.000	0.000
232	B	234	ALA	0	-0.010	-0.009	19.090	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.028	0.000	20.570	-0.005	-0.005	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.884	0.973	23.306	0.103	0.103	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.036	-0.035	19.579	0.009	0.009	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.026	0.001	19.539	-0.007	-0.007	0.000	0.000	0.000	0.000
237	B	239	TYR	0	0.007	-0.011	13.403	-0.025	-0.025	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.903	-0.934	15.124	-0.187	-0.187	0.000	0.000	0.000	0.000
239	B	241	PRO	0	0.000	-0.006	18.368	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.021	-0.016	15.346	-0.007	-0.007	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.024	-0.016	19.016	0.013	0.013	0.000	0.000	0.000	0.000
242	B	244	GLN	0	0.001	-0.023	19.539	-0.004	-0.004	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.845	-0.924	19.493	-0.109	-0.109	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.003	0.011	15.205	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.040	-0.019	15.012	-0.016	-0.016	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.861	-0.926	16.611	-0.118	-0.118	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.044	-0.019	11.996	-0.008	-0.008	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.062	-0.030	10.144	-0.028	-0.028	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.055	0.035	12.708	0.006	0.006	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.005	-0.017	11.878	0.005	0.005	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.012	0.004	7.249	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.035	-0.017	10.893	0.022	0.022	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.018	-0.007	14.243	0.012	0.012	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.032	-0.015	8.890	-0.027	-0.027	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.035	-0.025	10.498	0.008	0.008	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.006	0.001	13.199	0.009	0.009	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.020	0.007	13.535	0.009	0.009	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.047	0.047	15.529	-0.007	-0.007	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.076	0.030	14.804	0.000	0.000	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.017	0.000	16.564	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.942	-0.966	18.634	-0.112	-0.112	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.087	0.053	11.283	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.084	-0.044	15.839	-0.008	-0.008	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.018	-0.007	17.410	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.019	0.012	15.284	0.001	0.001	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.007	-0.003	12.795	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.837	0.925	15.572	0.094	0.094	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.922	-0.955	19.158	-0.113	-0.113	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.014	-0.010	13.121	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.053	-0.012	15.734	-0.005	-0.005	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.088	-0.036	18.620	0.009	0.009	0.000	0.000	0.000	0.000
272	B	274	ASN	0	0.001	-0.010	21.434	0.005	0.005	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.019	0.032	18.688	0.003	0.003	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.023	-0.017	11.426	0.006	0.006	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.044	-0.024	17.132	0.008	0.008	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.001	0.019	18.697	0.007	0.007	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.918	0.957	13.582	0.225	0.225	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.019	-0.010	10.500	0.020	0.020	0.000	0.000	0.000	0.000
279	B	281	ILE	0	0.030	0.029	7.537	0.023	0.023	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.017	0.010	2.975	-1.689	-0.218	0.378	-0.388	-1.461	0.003
281	B	283	GLY	0	-0.048	-0.015	5.380	-0.426	-0.426	0.000	0.000	0.000	0.000
282	B	284	SER	0	-0.045	-0.022	7.478	0.203	0.203	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.036	-0.002	9.151	0.059	0.059	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.039	-0.018	10.960	0.060	0.060	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.020	0.017	9.202	-0.092	-0.092	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.781	-0.879	4.123	-0.967	-0.869	-0.001	-0.011	-0.086	0.000
287	B	289	ASP	-1	-0.719	-0.820	7.152	-0.309	-0.309	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.834	-0.902	6.931	-0.198	-0.198	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.036	-0.024	2.623	-3.661	-1.910	5.874	-1.468	-6.156	-0.009
290	B	292	THR	0	-0.008	-0.002	5.229	0.040	0.098	-0.001	-0.002	-0.055	0.000
291	B	293	PRO	0	0.070	0.007	5.716	-0.185	-0.185	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.031	0.007	7.338	-0.059	-0.059	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.768	-0.832	4.859	-0.303	-0.303	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.003	-0.001	2.299	-1.426	-0.428	0.898	-0.419	-1.476	0.001
295	B	297	VAL	0	-0.001	-0.004	4.044	-0.461	-0.208	0.001	-0.056	-0.197	0.000
296	B	298	ARG	1	0.823	0.900	6.832	0.114	0.114	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.095	-0.062	2.549	-2.431	0.755	2.142	-1.862	-3.466	-0.014
298	B	300	CYS	0	-0.085	-0.035	2.574	-1.301	-0.471	1.206	-0.469	-1.567	-0.004
299	B	301	SER	-1	-0.915	-0.944	5.134	-0.100	-0.080	-0.001	-0.008	-0.011	0.000
300	B	401	HOH	0	0.024	0.008	18.939	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	402	HOH	0	-0.031	-0.028	47.734	0.000	0.000	0.000	0.000	0.000	0.000
302	B	405	HOH	0	0.006	0.010	9.482	-0.022	-0.022	0.000	0.000	0.000	0.000
303	B	406	HOH	0	-0.020	-0.021	18.159	0.000	0.000	0.000	0.000	0.000	0.000
304	B	407	HOH	0	-0.014	-0.014	22.233	0.003	0.003	0.000	0.000	0.000	0.000
305	B	408	HOH	0	-0.011	-0.011	30.061	0.002	0.002	0.000	0.000	0.000	0.000
306	B	409	HOH	0	-0.022	-0.028	24.119	0.001	0.001	0.000	0.000	0.000	0.000
307	B	410	HOH	0	-0.012	-0.009	5.376	0.169	0.169	0.000	0.000	0.000	0.000
308	B	411	HOH	0	-0.015	-0.019	6.866	0.104	0.104	0.000	0.000	0.000	0.000
309	B	412	HOH	0	0.035	0.023	28.388	0.000	0.000	0.000	0.000	0.000	0.000
310	B	413	HOH	0	0.025	0.011	25.052	0.001	0.001	0.000	0.000	0.000	0.000
311	B	414	HOH	0	-0.026	-0.032	23.034	0.003	0.003	0.000	0.000	0.000	0.000
312	B	415	HOH	0	-0.010	-0.033	5.796	-0.103	-0.103	0.000	0.000	0.000	0.000
313	B	416	HOH	0	-0.035	-0.038	31.009	0.000	0.000	0.000	0.000	0.000	0.000
314	B	418	HOH	0	-0.056	-0.043	11.059	0.011	0.011	0.000	0.000	0.000	0.000
315	B	419	HOH	0	-0.014	-0.014	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	420	HOH	0	-0.005	-0.007	38.817	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	421	HOH	0	-0.036	-0.039	33.736	0.001	0.001	0.000	0.000	0.000	0.000
318	B	422	HOH	0	0.011	0.016	42.377	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	425	HOH	0	-0.012	-0.022	30.721	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	426	HOH	0	-0.011	0.002	6.478	0.115	0.115	0.000	0.000	0.000	0.000
321	B	460	HOH	0	-0.012	-0.004	13.266	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 )