FMO DATABASE

FMODB ID: 3QKQL

Calculation Name: 7VK4-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VK4

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	303
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4098128.150766
FMO2-HF: Nuclear repulsion	3978483.861241
FMO2-HF: Total energy	-119644.289525
FMO2-MP2: Total energy	-119980.639119

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.
-15.927	-1.823	12.783	-7.169	-19.713	-0.006

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 : 0.029 / q_NPA : 0.010

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	0.826	0.907	3.816	-0.758	1.409	-0.030	-0.981	-1.155	0.006
4	B	6	MET	0	-0.039	-0.016	5.762	-0.013	-0.013	0.000	0.000	0.000	0.000
5	B	7	ALA	0	-0.002	0.009	8.352	-0.158	-0.158	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.008	-0.015	12.070	0.059	0.059	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.004	-0.013	13.944	-0.001	-0.001	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.022	-0.020	16.528	-0.023	-0.023	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.010	0.017	19.621	-0.024	-0.024	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.864	0.917	21.126	-0.108	-0.108	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.024	0.015	21.332	-0.013	-0.013	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.849	-0.901	21.731	0.172	0.172	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.055	-0.024	25.543	-0.007	-0.007	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.027	-0.009	27.467	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.039	-0.005	26.573	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.003	0.003	29.535	0.001	0.001	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.003	-0.008	32.611	0.001	0.001	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.017	-0.019	35.053	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.019	0.016	37.135	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.028	0.004	39.939	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.008	-0.006	42.187	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.006	-0.011	42.466	0.001	0.001	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.012	0.015	37.132	0.001	0.001	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.009	-0.021	35.565	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.044	-0.019	32.269	0.001	0.001	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.044	-0.037	29.177	0.007	0.007	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.034	0.016	31.260	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.029	-0.012	26.635	0.007	0.007	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.010	-0.007	30.154	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.002	0.001	27.725	0.005	0.005	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.798	-0.893	32.010	0.024	0.024	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.843	-0.912	34.993	0.024	0.024	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.040	-0.021	35.117	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.005	-0.007	34.029	0.004	0.004	0.000	0.000	0.000	0.000
35	B	37	TYR	0	0.011	0.003	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.031	0.007	31.805	0.005	0.005	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.033	0.020	30.394	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.804	0.876	33.030	0.002	0.002	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.020	-0.029	31.828	0.001	0.001	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.042	0.026	36.255	0.000	0.000	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.072	-0.033	37.811	0.001	0.001	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.079	-0.036	39.692	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.010	-0.032	40.860	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.006	-0.014	40.654	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.909	-0.955	41.680	0.007	0.007	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.860	-0.895	43.126	0.007	0.007	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.049	-0.030	36.228	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.004	0.015	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.024	-0.019	41.825	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.031	0.040	39.933	0.000	0.000	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.036	0.009	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.037	-0.019	37.430	0.002	0.002	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.939	-0.963	42.884	0.000	0.000	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.835	-0.894	45.139	0.004	0.004	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.011	-0.031	43.585	0.001	0.001	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.044	-0.035	42.189	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.003	0.012	45.663	0.001	0.001	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.777	0.884	48.834	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.883	0.966	44.525	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.044	0.014	48.290	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.002	-0.013	46.255	0.001	0.001	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.009	-0.001	46.168	0.002	0.002	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.006	0.005	46.469	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.013	0.009	41.070	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.026	-0.015	41.966	0.000	0.000	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.025	0.015	37.425	0.002	0.002	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.028	-0.017	38.108	0.000	0.000	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.070	0.048	35.172	0.003	0.003	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.016	0.009	35.247	0.002	0.002	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.012	-0.017	35.861	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	73	VAL	0	-0.007	0.010	38.700	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	74	GLN	0	0.002	-0.002	39.750	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.004	0.007	37.476	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.892	0.945	41.994	-0.030	-0.030	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.018	0.020	41.506	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.031	-0.028	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.008	-0.007	44.250	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.032	-0.005	41.821	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.015	0.009	40.201	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	-0.001	0.015	38.318	0.002	0.002	0.000	0.000	0.000	0.000
81	B	83	GLN	0	0.009	0.018	33.407	0.002	0.002	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.012	-0.009	33.444	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	CYS	0	0.014	0.008	32.639	0.000	0.000	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.008	0.007	30.563	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.033	-0.019	33.835	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.891	0.931	35.021	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.003	-0.008	37.194	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.905	0.947	38.530	-0.016	-0.016	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.013	-0.015	38.592	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.852	-0.932	41.481	0.030	0.030	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.050	-0.024	40.947	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.011	-0.004	37.605	0.001	0.001	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.009	-0.003	31.508	0.004	0.004	0.000	0.000	0.000	0.000
94	B	96	PRO	0	-0.011	-0.001	34.525	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.895	0.941	29.330	-0.088	-0.088	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.005	0.008	29.578	0.005	0.005	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.040	-0.009	25.463	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.851	0.869	24.193	-0.022	-0.022	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.071	-0.053	24.781	0.004	0.004	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.930	0.935	21.532	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.009	0.006	24.193	0.004	0.004	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.003	0.000	20.168	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.805	0.880	22.861	0.034	0.034	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.043	-0.022	16.723	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.016	-0.005	18.285	0.006	0.006	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.010	-0.017	17.216	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.033	0.019	13.856	-0.007	-0.007	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.012	0.009	12.238	-0.026	-0.026	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.039	-0.027	8.749	0.021	0.021	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.019	-0.002	11.947	0.005	0.005	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.009	0.004	13.123	0.036	0.036	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.006	0.011	15.068	-0.028	-0.028	0.000	0.000	0.000	0.000
113	B	115	LEU	0	0.011	0.006	18.261	0.030	0.030	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.023	0.019	20.973	-0.020	-0.020	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.063	-0.014	22.709	0.014	0.014	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.053	0.021	24.935	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.017	0.000	29.670	0.002	0.002	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.036	0.020	31.201	0.000	0.000	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.078	-0.030	29.440	0.006	0.006	0.000	0.000	0.000	0.000
120	B	122	PRO	0	0.009	-0.023	24.147	0.000	0.000	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.034	-0.012	24.067	0.005	0.005	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.017	0.001	20.007	0.017	0.017	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.027	-0.010	15.508	-0.025	-0.025	0.000	0.000	0.000	0.000
124	B	126	TYR	0	0.002	0.008	14.117	0.036	0.036	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.084	0.046	9.037	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.059	-0.019	11.633	-0.022	-0.022	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.068	0.024	10.818	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.040	-0.004	12.802	0.015	0.015	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.756	0.848	12.342	0.166	0.166	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.074	0.034	15.911	0.015	0.015	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.070	-0.016	19.009	0.008	0.008	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.024	-0.025	20.562	0.010	0.010	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.064	-0.030	20.521	0.011	0.011	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.030	0.014	17.242	-0.011	-0.011	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.917	0.954	15.734	0.108	0.108	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.047	0.023	16.268	0.004	0.004	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.049	-0.019	18.474	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.052	-0.029	20.679	0.015	0.015	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.082	0.045	24.131	-0.008	-0.008	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.024	0.002	27.483	0.000	0.000	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.086	0.043	30.870	0.005	0.005	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.015	0.015	25.673	0.002	0.002	0.000	0.000	0.000	0.000
143	B	145	CYS	0	-0.053	-0.012	26.756	0.000	0.000	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.072	0.028	28.203	0.002	0.002	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.060	-0.028	23.610	0.007	0.007	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.012	0.010	22.798	-0.009	-0.009	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.014	-0.018	19.355	0.014	0.014	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.050	-0.043	17.538	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.035	0.002	13.613	0.021	0.021	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.061	-0.029	15.313	0.001	0.001	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.859	-0.922	15.499	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	154	NME	0	-0.018	0.027	15.769	0.005	0.005	0.000	0.000	0.000	0.000
153	B	154	ACE	0	0.042	-0.024	18.970	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	155	ASP	-1	-0.973	-0.987	19.764	0.041	0.041	0.000	0.000	0.000	0.000
155	B	156	CYM	-1	-0.837	-0.831	21.125	0.018	0.018	0.000	0.000	0.000	0.000
156	B	157	VAL	0	-0.025	-0.011	20.311	0.002	0.002	0.000	0.000	0.000	0.000
157	B	158	SER	0	-0.012	-0.010	19.165	-0.011	-0.011	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.030	0.006	19.855	0.005	0.005	0.000	0.000	0.000	0.000
159	B	160	CYS	0	0.034	0.009	18.789	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	161	TYR	0	-0.004	0.014	20.580	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	162	MET	0	0.023	0.028	22.504	0.009	0.009	0.000	0.000	0.000	0.000
162	B	163	HIS	0	-0.009	0.005	24.009	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	164	HIS	0	-0.012	-0.009	25.514	0.003	0.003	0.000	0.000	0.000	0.000
164	B	165	MET	0	0.006	0.013	27.564	0.003	0.003	0.000	0.000	0.000	0.000
165	B	166	GLU	-1	-0.844	-0.922	25.904	0.015	0.015	0.000	0.000	0.000	0.000
166	B	167	LEU	0	-0.028	-0.012	25.705	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	168	PRO	0	0.035	-0.002	27.072	0.001	0.001	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.068	-0.037	24.160	0.000	0.000	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.048	0.040	23.702	-0.006	-0.006	0.000	0.000	0.000	0.000
170	B	171	VAL	0	-0.041	-0.006	20.424	0.003	0.003	0.000	0.000	0.000	0.000
171	B	172	HIS	1	0.807	0.891	21.554	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	173	ALA	0	0.054	0.025	22.417	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.034	0.003	24.749	0.007	0.007	0.000	0.000	0.000	0.000
174	B	175	THR	0	-0.014	0.004	25.706	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	176	ASP	-1	-0.715	-0.837	24.903	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.026	-0.017	24.601	0.003	0.003	0.000	0.000	0.000	0.000
177	B	178	GLU	-1	-0.915	-0.943	27.809	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	179	GLY	0	-0.022	-0.008	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	ASN	0	-0.017	-0.034	28.757	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	181	PHE	0	0.047	0.013	27.888	0.001	0.001	0.000	0.000	0.000	0.000
181	B	182	TYR	0	-0.052	-0.013	22.192	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.052	0.015	25.321	0.001	0.001	0.000	0.000	0.000	0.000
183	B	184	PRO	0	-0.055	-0.018	26.558	0.004	0.004	0.000	0.000	0.000	0.000
184	B	185	PHE	0	-0.020	-0.015	25.117	0.001	0.001	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.012	0.003	30.660	0.001	0.001	0.000	0.000	0.000	0.000
186	B	187	ASP	-1	-0.762	-0.843	33.211	0.000	0.000	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.859	0.920	34.290	0.007	0.007	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.021	0.023	35.237	0.000	0.000	0.000	0.000	0.000	0.000
189	B	190	THR	0	-0.011	-0.022	35.717	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	191	ALA	0	-0.008	0.008	34.903	0.000	0.000	0.000	0.000	0.000	0.000
191	B	192	GLN	0	0.009	0.004	31.239	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.005	0.001	29.530	0.000	0.000	0.000	0.000	0.000	0.000
193	B	194	ALA	0	0.014	0.010	24.310	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	GLY	0	0.013	0.008	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	196	THR	0	0.005	-0.003	24.074	0.000	0.000	0.000	0.000	0.000	0.000
196	B	197	ASP	-1	-0.843	-0.923	17.979	-0.122	-0.122	0.000	0.000	0.000	0.000
197	B	198	THR	0	-0.015	-0.016	18.633	0.000	0.000	0.000	0.000	0.000	0.000
198	B	199	THR	0	0.003	0.006	12.787	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	200	ILE	0	-0.028	-0.012	11.789	0.018	0.018	0.000	0.000	0.000	0.000
200	B	201	THR	0	0.016	-0.024	11.636	-0.048	-0.048	0.000	0.000	0.000	0.000
201	B	202	VAL	0	0.026	0.013	11.775	-0.016	-0.016	0.000	0.000	0.000	0.000
202	B	203	ASN	0	-0.010	-0.023	8.172	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	204	VAL	0	-0.010	0.008	7.236	-0.086	-0.086	0.000	0.000	0.000	0.000
204	B	205	LEU	0	-0.012	-0.010	8.259	0.014	0.014	0.000	0.000	0.000	0.000
205	B	206	ALA	0	0.010	0.012	6.196	0.049	0.049	0.000	0.000	0.000	0.000
206	B	207	TRP	0	0.028	0.009	2.208	-0.109	0.817	1.049	-0.438	-1.537	0.001
207	B	208	LEU	0	0.015	0.005	4.966	0.379	0.448	-0.001	0.000	-0.067	0.000
208	B	209	TYR	0	-0.027	-0.043	7.770	0.029	0.029	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.031	0.019	3.320	-1.230	-0.108	0.416	-0.508	-1.030	0.005
210	B	211	ALA	0	-0.015	-0.004	5.386	-0.496	-0.291	-0.001	-0.006	-0.198	0.000
211	B	212	VAL	0	-0.015	-0.005	7.006	-0.228	-0.228	0.000	0.000	0.000	0.000
212	B	213	ILE	0	-0.021	-0.002	6.414	-0.069	-0.069	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.113	-0.061	3.357	-2.425	-1.333	0.037	-0.366	-0.763	0.000
214	B	215	GLY	0	-0.024	-0.011	6.611	-0.032	-0.032	0.000	0.000	0.000	0.000
215	B	216	ASP	-1	-0.889	-0.937	8.187	-0.518	-0.518	0.000	0.000	0.000	0.000
216	B	217	ARG	1	0.950	0.959	9.998	0.272	0.272	0.000	0.000	0.000	0.000
217	B	218	TRP	0	-0.050	-0.043	12.089	0.062	0.062	0.000	0.000	0.000	0.000
218	B	219	PHE	0	0.032	0.018	10.535	0.019	0.019	0.000	0.000	0.000	0.000
219	B	220	LEU	0	0.002	0.028	14.142	0.012	0.012	0.000	0.000	0.000	0.000
220	B	221	ASN	0	0.010	-0.005	17.264	0.011	0.011	0.000	0.000	0.000	0.000
221	B	222	ARG	1	0.930	0.963	20.766	0.097	0.097	0.000	0.000	0.000	0.000
222	B	223	PHE	0	-0.023	-0.010	22.542	0.010	0.010	0.000	0.000	0.000	0.000
223	B	224	THR	0	0.031	0.012	21.918	-0.005	-0.005	0.000	0.000	0.000	0.000
224	B	225	THR	0	-0.022	-0.003	21.102	0.007	0.007	0.000	0.000	0.000	0.000
225	B	226	THR	0	-0.007	-0.034	23.898	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	227	LEU	0	0.070	0.027	21.018	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	228	ASN	0	-0.016	-0.015	23.589	-0.004	-0.004	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.826	-0.890	25.641	-0.086	-0.086	0.000	0.000	0.000	0.000
229	B	230	PHE	0	-0.048	-0.025	16.368	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	231	ASN	0	0.079	0.031	21.246	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.021	0.006	22.971	0.001	0.001	0.000	0.000	0.000	0.000
232	B	233	VAL	0	-0.027	-0.025	21.548	0.002	0.002	0.000	0.000	0.000	0.000
233	B	234	ALA	0	0.001	0.002	19.343	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	235	MET	0	0.011	-0.002	20.769	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	236	LYS	1	0.894	0.973	23.022	0.108	0.108	0.000	0.000	0.000	0.000
236	B	237	TYR	0	-0.013	-0.025	19.844	0.008	0.008	0.000	0.000	0.000	0.000
237	B	238	ASN	0	-0.032	0.000	19.967	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	239	TYR	0	-0.014	-0.028	13.479	-0.025	-0.025	0.000	0.000	0.000	0.000
239	B	240	GLU	-1	-0.862	-0.902	16.923	-0.111	-0.111	0.000	0.000	0.000	0.000
240	B	241	PRO	0	-0.020	-0.006	18.348	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	242	LEU	0	-0.017	-0.006	15.580	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	243	THR	0	-0.012	-0.041	19.071	0.008	0.008	0.000	0.000	0.000	0.000
243	B	244	GLN	0	0.003	-0.017	19.614	-0.006	-0.006	0.000	0.000	0.000	0.000
244	B	245	ASP	-1	-0.794	-0.885	19.602	-0.106	-0.106	0.000	0.000	0.000	0.000
245	B	246	HIS	0	-0.012	-0.006	15.629	-0.017	-0.017	0.000	0.000	0.000	0.000
246	B	247	VAL	0	-0.039	-0.019	15.216	-0.018	-0.018	0.000	0.000	0.000	0.000
247	B	248	ASP	-1	-0.851	-0.920	16.672	-0.121	-0.121	0.000	0.000	0.000	0.000
248	B	249	ILE	0	-0.060	-0.027	12.130	-0.009	-0.009	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.036	-0.020	10.235	-0.026	-0.026	0.000	0.000	0.000	0.000
250	B	251	GLY	0	0.046	0.033	12.777	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	252	PRO	0	-0.010	-0.015	12.012	0.005	0.005	0.000	0.000	0.000	0.000
252	B	253	LEU	0	0.018	0.006	7.329	-0.007	-0.007	0.000	0.000	0.000	0.000
253	B	254	SER	0	-0.041	-0.011	11.057	0.021	0.021	0.000	0.000	0.000	0.000
254	B	255	ALA	0	-0.011	-0.006	14.269	0.011	0.011	0.000	0.000	0.000	0.000
255	B	256	GLN	0	-0.052	-0.029	9.213	-0.018	-0.018	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.043	-0.041	10.811	0.005	0.005	0.000	0.000	0.000	0.000
257	B	258	GLY	0	-0.013	0.003	13.539	0.006	0.006	0.000	0.000	0.000	0.000
258	B	259	ILE	0	-0.012	0.010	13.896	0.008	0.008	0.000	0.000	0.000	0.000
259	B	260	ALA	0	0.045	0.050	15.477	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	261	VAL	0	0.064	0.032	14.706	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	262	LEU	0	0.004	-0.003	16.502	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	263	ASP	-1	-0.903	-0.958	18.781	-0.142	-0.142	0.000	0.000	0.000	0.000
263	B	264	MET	0	0.059	0.033	11.161	-0.007	-0.007	0.000	0.000	0.000	0.000
264	B	265	CYS	0	-0.069	-0.041	15.360	-0.011	-0.011	0.000	0.000	0.000	0.000
265	B	266	ALA	0	-0.033	-0.013	17.179	0.000	0.000	0.000	0.000	0.000	0.000
266	B	267	SER	0	0.015	0.002	15.220	0.003	0.003	0.000	0.000	0.000	0.000
267	B	268	LEU	0	-0.007	0.002	12.721	-0.005	-0.005	0.000	0.000	0.000	0.000
268	B	269	LYS	1	0.900	0.944	15.480	0.110	0.110	0.000	0.000	0.000	0.000
269	B	270	GLU	-1	-0.935	-0.959	18.947	-0.133	-0.133	0.000	0.000	0.000	0.000
270	B	271	LEU	0	-0.008	-0.006	13.098	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	272	LEU	0	-0.060	-0.016	15.601	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	273	GLN	0	-0.092	-0.035	18.639	0.014	0.014	0.000	0.000	0.000	0.000
273	B	274	ASN	0	-0.006	-0.008	21.414	0.006	0.006	0.000	0.000	0.000	0.000
274	B	275	GLY	0	0.023	0.029	18.802	0.003	0.003	0.000	0.000	0.000	0.000
275	B	276	MET	0	0.007	0.004	11.847	-0.010	-0.010	0.000	0.000	0.000	0.000
276	B	277	ASN	0	-0.045	-0.040	16.954	-0.012	-0.012	0.000	0.000	0.000	0.000
277	B	278	GLY	0	0.003	0.018	18.508	0.008	0.008	0.000	0.000	0.000	0.000
278	B	279	ARG	1	0.924	0.977	15.131	0.218	0.218	0.000	0.000	0.000	0.000
279	B	280	THR	0	-0.004	-0.008	10.251	0.013	0.013	0.000	0.000	0.000	0.000
280	B	281	ILE	0	0.005	0.008	7.339	0.040	0.040	0.000	0.000	0.000	0.000
281	B	282	LEU	0	0.021	0.007	2.751	-1.658	-0.241	0.537	-0.388	-1.565	0.002
282	B	283	GLY	0	-0.044	-0.010	5.255	-0.465	-0.465	0.000	0.000	0.000	0.000
283	B	284	SER	0	-0.034	-0.017	7.246	0.245	0.245	0.000	0.000	0.000	0.000
284	B	285	ALA	0	0.016	0.001	9.059	0.043	0.043	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.047	-0.027	10.436	0.069	0.069	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.018	0.016	9.119	-0.125	-0.125	0.000	0.000	0.000	0.000
287	B	288	GLU	-1	-0.785	-0.882	4.301	-0.650	-0.568	-0.001	-0.006	-0.075	0.000
288	B	289	ASP	-1	-0.721	-0.826	7.254	-0.271	-0.271	0.000	0.000	0.000	0.000
289	B	290	GLU	-1	-0.858	-0.928	7.284	-0.065	-0.065	0.000	0.000	0.000	0.000
290	B	291	PHE	0	-0.050	-0.023	2.588	-3.021	-1.637	5.458	-1.277	-5.564	-0.003
291	B	292	THR	0	-0.007	-0.019	5.551	-0.016	-0.016	0.000	0.000	0.000	0.000
292	B	293	PRO	0	0.070	0.001	5.943	-0.163	-0.163	0.000	0.000	0.000	0.000
293	B	294	PHE	0	0.000	0.005	7.156	-0.078	-0.078	0.000	0.000	0.000	0.000
294	B	295	ASP	-1	-0.775	-0.844	4.976	-0.171	-0.171	0.000	0.000	0.000	0.000
295	B	296	VAL	0	-0.023	0.001	2.278	-1.343	-0.475	0.821	-0.343	-1.345	0.000
296	B	297	VAL	0	0.021	0.003	3.937	-0.504	-0.260	0.001	-0.046	-0.199	0.000
297	B	298	ARG	1	0.870	0.932	6.860	0.056	0.056	0.000	0.000	0.000	0.000
298	B	299	GLN	0	-0.092	-0.053	2.455	-1.676	1.358	2.440	-1.635	-3.839	-0.011
299	B	300	CYS	0	-0.081	-0.032	2.595	-1.412	-0.884	2.027	-0.657	-1.899	-0.005
300	B	301	SER	-1	-0.918	-0.941	4.852	-0.140	-0.104	-0.001	-0.016	-0.019	0.000
301	B	401	HOH	0	-0.040	-0.034	2.953	0.707	1.637	0.031	-0.502	-0.458	-0.001
302	B	402	HOH	0	0.043	0.028	22.909	0.005	0.005	0.000	0.000	0.000	0.000
303	B	403	HOH	0	0.000	0.000	14.068	-0.003	-0.003	0.000	0.000	0.000	0.000

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