FMO DATABASE

FMODB ID: 1JK3Z

Calculation Name: 5RF2-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-azanylpropylideneazanium

ligand 3-letter code: HVB

PDB ID: 5RF2

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	HVB=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4388964.416412
FMO2-HF: Nuclear repulsion	4265471.654828
FMO2-HF: Total energy	-123492.761584
FMO2-MP2: Total energy	-123840.357113

3D Structure

Snapshot

Ligand structure

HVB

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.
-187.483	-175.212	17.822	-11.912	-18.186	0.134

Interactive mode: IFIE and PIEDA for fragment #333(A:404:HVB )

Summations of interaction energy for fragment #333(A:404:HVB )

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.
-187.483	-175.212	17.822	-11.912	-18.186	-0.134

Interaction energy analysis for fragmet #333(A:404:HVB )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.936

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].
1	A	1	SER	0	0.017	0.001	41.095	0.101	0.101	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.070	-0.021	37.908	-0.087	-0.087	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.007	32.264	-0.024	-0.024	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.942	0.956	30.020	9.283	9.283	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.937	0.984	24.723	11.259	11.259	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.028	-0.003	27.245	-0.124	-0.124	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.016	23.011	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.019	24.368	0.480	0.480	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.005	24.615	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.028	21.410	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.031	22.727	-0.390	-0.390	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.938	0.958	24.174	10.258	10.258	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.050	0.038	18.542	-0.175	-0.175	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.833	-0.901	19.600	-13.629	-13.629	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.072	-0.020	19.975	-0.400	-0.400	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.047	-0.028	19.144	0.358	0.358	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.014	13.377	-0.607	-0.607	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.004	13.756	0.827	0.827	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	-0.003	10.843	-1.986	-1.986	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.017	9.177	1.652	1.652	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.007	8.351	-2.295	-2.295	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.022	0.003	7.111	3.479	3.479	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.017	-0.002	7.269	-4.051	-4.051	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.020	-0.021	6.518	0.659	0.659	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.008	0.019	2.827	-1.973	-0.855	1.079	-0.547	-1.650	-0.001
26	A	26	THR	0	0.021	0.018	5.588	4.179	4.179	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.026	3.299	-5.022	-4.673	0.013	-0.061	-0.302	0.000
28	A	28	ASN	0	-0.051	-0.024	6.411	5.100	5.100	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.005	9.343	-2.091	-2.091	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.000	12.049	1.142	1.142	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.015	15.405	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.015	-0.009	18.335	0.685	0.685	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.800	-0.895	21.409	-12.299	-12.299	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.949	22.708	-13.099	-13.099	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.005	17.587	-0.451	-0.451	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.011	13.583	0.119	0.119	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.012	13.810	-0.766	-0.766	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.007	8.193	0.270	0.270	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.027	5.484	1.504	1.504	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.912	6.446	25.336	25.336	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.041	-0.032	2.175	-28.154	-26.867	7.878	-3.361	-5.804	-0.045
42	A	42	VAL	0	0.000	-0.009	2.256	-27.371	-27.763	4.881	-1.950	-2.539	-0.027
43	A	43	ILE	0	-0.034	-0.033	4.251	1.117	1.201	0.000	-0.010	-0.074	0.000
44	A	44	CYS	0	-0.101	-0.022	2.118	8.951	9.559	1.011	-0.561	-1.059	0.000
45	A	45	THR	0	0.068	0.036	2.328	-30.321	-25.312	2.090	-3.900	-3.199	-0.055
46	A	46	SER	0	-0.028	-0.044	2.942	-8.582	-6.978	0.308	-0.674	-1.239	-0.004
47	A	47	GLU	-1	-0.868	-0.938	3.675	-34.513	-34.408	0.017	0.002	-0.124	0.000
48	A	48	ASP	-1	-0.800	-0.896	5.064	-36.945	-36.945	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.009	3.350	-0.954	0.511	0.349	-0.396	-1.419	0.001
50	A	50	LEU	0	0.004	0.024	6.021	4.760	4.760	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.095	-0.049	9.412	3.222	3.222	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.016	0.042	6.993	1.487	1.487	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.030	0.021	9.134	1.630	1.630	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.022	-0.038	5.896	-2.152	-2.152	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.873	-0.943	10.493	-19.010	-19.010	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.918	-0.967	13.653	-18.259	-18.259	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.067	-0.045	6.990	0.453	0.453	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.000	-0.009	10.654	-0.476	-0.476	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.003	0.023	12.075	1.036	1.036	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.871	0.940	12.628	18.968	18.968	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.874	0.955	8.566	30.789	30.789	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.005	13.419	1.614	1.614	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.067	0.048	15.202	-1.685	-1.685	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.033	0.043	16.399	-0.428	-0.428	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.014	12.468	0.247	0.247	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.009	-0.004	9.440	-2.342	-2.342	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.013	0.015	12.657	1.860	1.860	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.021	12.827	-1.802	-1.802	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.010	14.767	0.986	0.986	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.032	15.950	-0.785	-0.785	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.013	18.406	0.923	0.923	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.021	18.874	-0.906	-0.906	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	0.004	21.177	0.384	0.384	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.029	-0.010	17.078	-1.575	-1.575	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.012	18.294	0.841	0.841	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	0.989	19.425	12.033	12.033	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.015	15.888	0.330	0.330	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.050	19.189	0.341	0.341	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.023	-0.013	19.575	0.679	0.679	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.027	-0.024	14.406	-1.024	-1.024	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	0.002	15.628	0.876	0.876	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.046	0.045	12.098	-2.332	-2.332	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.019	14.055	1.351	1.351	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.039	-0.020	14.326	-0.626	-0.626	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.050	-0.022	9.865	-0.930	-0.930	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.011	9.480	-3.270	-3.270	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.016	8.872	1.166	1.166	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.896	0.948	11.762	16.497	16.497	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.010	11.801	0.555	0.555	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.964	0.998	15.826	13.129	13.129	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.012	18.328	-0.334	-0.334	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.902	-0.960	20.945	-12.179	-12.179	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.010	23.658	0.749	0.749	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.033	0.000	23.647	-0.573	-0.573	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.020	21.366	0.765	0.765	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.007	0.004	24.069	0.344	0.344	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.900	0.956	23.904	12.754	12.754	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.013	24.208	-0.465	-0.465	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.051	-0.004	23.946	0.540	0.540	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.932	0.950	26.606	9.122	9.122	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.054	-0.044	22.940	-0.319	-0.319	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.962	0.976	25.110	10.615	10.615	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.007	0.017	19.408	-0.442	-0.442	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.004	-0.002	22.078	0.551	0.551	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.837	0.893	17.729	14.776	14.776	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.052	-0.023	19.961	0.693	0.693	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.012	22.601	-0.323	-0.323	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.021	0.005	23.076	-0.165	-0.165	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.016	-0.006	23.874	0.545	0.545	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.049	-0.018	24.105	0.335	0.335	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.044	22.979	-0.566	-0.566	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	-0.010	16.497	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.001	0.009	20.746	0.111	0.111	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.014	14.115	-0.458	-0.458	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.015	16.453	0.644	0.644	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.039	13.100	-1.251	-1.251	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	0.005	12.161	1.718	1.718	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.024	8.998	-2.382	-2.382	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.001	0.002	9.906	-0.117	-0.117	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.010	11.497	1.429	1.429	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.078	-0.028	13.390	1.798	1.798	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.029	-0.012	15.072	-0.867	-0.867	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.031	15.039	0.372	0.372	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.005	17.161	0.852	0.852	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.020	-0.009	17.709	-0.750	-0.750	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.004	0.007	13.629	0.572	0.572	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.016	0.020	19.901	-0.683	-0.683	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.013	0.012	17.535	-0.433	-0.433	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.014	0.001	20.157	0.546	0.546	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.022	0.025	16.914	-0.751	-0.751	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.835	19.269	13.226	13.226	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.013	21.395	-0.339	-0.339	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.014	0.022	19.834	-0.281	-0.281	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.026	18.067	-0.701	-0.701	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.035	-0.021	15.450	-1.077	-1.077	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.001	-0.005	13.370	0.975	0.975	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.912	0.958	14.982	12.329	12.329	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.017	13.806	0.726	0.726	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.060	-0.041	13.738	0.081	0.081	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.020	8.351	0.180	0.180	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.049	8.995	-0.390	-0.390	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.012	5.203	-3.829	-3.829	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.034	0.014	4.854	3.206	3.206	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.017	-0.017	6.545	1.409	1.409	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.043	0.017	3.794	-0.850	-0.493	0.132	-0.177	-0.312	-0.002
146	A	146	GLY	0	0.069	0.019	6.094	0.290	0.290	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.037	-0.024	9.312	2.886	2.886	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.025	-0.022	11.551	-0.624	-0.624	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.018	-0.015	14.453	0.627	0.627	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.033	17.175	0.114	0.114	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.001	20.762	0.477	0.477	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.015	24.454	-0.240	-0.240	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.955	27.258	-9.179	-9.179	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.052	0.027	30.764	0.075	0.075	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.891	-0.950	30.900	-9.527	-9.527	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.086	-0.034	28.952	-0.370	-0.370	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.004	22.462	0.046	0.046	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.004	0.002	24.298	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.043	0.005	18.609	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.017	0.014	18.943	0.286	0.286	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.021	10.834	0.079	0.079	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.043	10.312	-0.458	-0.458	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.026	7.070	0.642	0.642	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.029	-0.008	6.186	-6.095	-6.095	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.009	0.010	4.799	-9.299	-9.150	0.000	-0.009	-0.140	0.000
166	A	166	GLU	-1	-0.883	-0.934	6.516	-22.044	-22.044	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.031	-0.011	8.378	-1.256	-1.256	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.001	10.977	0.390	0.390	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.018	12.558	0.374	0.374	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.014	12.341	1.009	1.009	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.029	0.004	13.345	0.430	0.430	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.034	-0.012	9.521	-0.971	-0.971	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.019	10.150	1.674	1.674	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	0.003	9.562	-3.063	-3.063	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.040	-0.011	11.069	0.733	0.733	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.859	13.507	-16.413	-16.413	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.036	15.056	-1.403	-1.403	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.971	-0.972	16.822	-14.039	-14.039	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.001	13.488	-0.186	-0.186	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.013	0.003	13.765	-1.418	-1.418	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.049	0.016	8.493	-0.208	-0.208	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.060	-0.037	14.433	1.942	1.942	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.002	15.689	-0.768	-0.768	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.020	17.310	-0.255	-0.255	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.039	-0.005	12.054	-0.359	-0.359	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.033	0.018	11.321	0.238	0.238	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.838	6.503	-32.785	-32.785	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.876	0.921	7.571	20.712	20.712	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.013	-0.009	6.381	-1.558	-1.558	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.012	-0.019	8.232	2.042	2.042	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	-0.002	11.974	-0.266	-0.266	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.018	10.186	1.719	1.719	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	0.006	14.688	-0.330	-0.330	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.013	17.181	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.001	18.604	0.501	0.501	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.004	-0.015	21.963	-0.377	-0.377	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.843	-0.914	21.523	-13.153	-13.153	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.033	-0.060	23.750	0.151	0.151	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.005	0.001	26.134	-0.331	-0.331	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	0.001	24.619	0.281	0.281	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.037	29.029	0.093	0.093	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.008	0.004	31.482	0.199	0.199	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.008	-0.017	27.428	0.448	0.448	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.015	31.359	0.144	0.144	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.008	33.159	0.210	0.210	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.018	33.456	0.208	0.208	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.010	0.004	32.590	0.199	0.199	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	-0.001	34.698	0.156	0.156	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.024	-0.036	38.043	0.167	0.167	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.034	0.019	36.012	0.165	0.165	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.009	0.003	37.990	0.124	0.124	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.017	0.013	39.389	0.185	0.185	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.037	-0.014	40.227	0.175	0.175	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.046	38.785	0.153	0.153	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.029	-0.005	41.854	0.040	0.040	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.811	-0.885	39.924	-7.352	-7.352	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.884	0.914	42.661	6.509	6.509	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.044	-0.024	40.377	0.169	0.169	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.008	-0.005	41.049	0.099	0.099	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	0.011	44.243	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.005	0.013	46.039	0.173	0.173	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.946	48.869	5.612	5.612	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.053	-0.018	48.248	0.148	0.148	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.060	-0.001	48.114	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.038	44.143	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.030	46.599	0.033	0.033	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.078	0.031	40.689	-0.076	-0.076	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.006	-0.014	42.255	-0.297	-0.297	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.879	43.412	-6.779	-6.779	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.006	37.341	-0.096	-0.096	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.005	38.273	-0.290	-0.290	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.036	0.001	38.810	-0.182	-0.182	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	-0.001	39.307	-0.126	-0.126	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	-0.001	35.493	-0.156	-0.156	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.011	35.059	-0.323	-0.323	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.894	0.965	35.066	7.413	7.413	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.033	-0.029	34.749	0.036	0.036	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.022	0.004	29.659	-0.162	-0.162	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.002	-0.008	30.193	-0.346	-0.346	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.889	28.704	-10.303	-10.303	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.016	0.019	31.653	0.300	0.300	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.043	-0.018	34.256	-0.178	-0.178	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	0.003	35.603	0.251	0.251	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.021	-0.019	38.201	0.059	0.059	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.909	36.608	-8.131	-8.131	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.026	-0.017	32.251	0.152	0.152	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.029	-0.017	36.911	0.017	0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.827	-0.911	40.210	-7.207	-7.207	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.063	-0.030	34.059	0.024	0.024	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.035	-0.017	36.357	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.030	0.028	39.302	0.145	0.145	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.022	40.425	0.164	0.164	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.014	0.009	37.006	0.095	0.095	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.028	41.674	0.158	0.158	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.027	-0.019	44.459	0.156	0.156	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.043	-0.018	41.641	0.163	0.163	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.034	43.311	0.118	0.118	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.014	0.019	46.420	0.118	0.118	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.009	45.100	0.097	0.097	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.069	0.062	45.588	-0.168	-0.168	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.022	41.052	-0.056	-0.056	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.028	-0.024	43.039	-0.117	-0.117	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.811	-0.895	45.143	-6.286	-6.286	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.020	0.017	40.565	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.065	-0.037	40.813	-0.180	-0.180	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.021	41.879	-0.076	-0.076	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	-0.009	43.023	0.049	0.049	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	0.004	36.082	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.885	0.928	39.777	6.586	6.586	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.921	-0.978	41.655	-6.607	-6.607	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.032	-0.007	38.701	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.018	35.304	-0.101	-0.101	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.085	-0.038	38.729	-0.082	-0.082	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.028	-0.013	41.879	0.078	0.078	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.007	0.017	38.909	0.016	0.016	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.021	-0.016	36.256	0.200	0.200	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.054	-0.030	39.888	0.134	0.134	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.008	39.651	0.133	0.133	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.906	0.970	40.652	6.860	6.860	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.006	36.648	-0.118	-0.118	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.007	0.006	36.734	0.250	0.250	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	-0.009	35.173	-0.253	-0.253	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.038	-0.009	34.465	-0.231	-0.231	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.030	-0.009	31.118	-0.146	-0.146	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.026	0.000	32.918	0.297	0.297	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.054	-0.014	27.932	0.108	0.108	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.017	32.466	0.065	0.065	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.845	-0.921	28.069	-10.620	-10.620	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.837	26.306	-10.865	-10.865	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.808	-0.908	21.955	-13.290	-13.290	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.013	26.196	-0.185	-0.185	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.030	27.668	0.365	0.365	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.044	-0.004	30.270	0.146	0.146	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.013	0.008	31.450	0.187	0.187	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.779	-0.846	28.008	-10.526	-10.526	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.002	31.364	0.109	0.109	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.034	0.017	34.470	0.189	0.189	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.927	0.970	29.436	10.060	10.060	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.019	-0.003	31.375	0.267	0.267	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.083	-0.044	34.715	0.162	0.162	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.029	37.916	0.214	0.214	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.010	36.829	0.142	0.142	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.052	-0.034	34.361	0.049	0.049	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.946	-0.964	33.620	-9.094	-9.094	0.000	0.000	0.000	0.000
305	A	528	HOH	0	-0.004	-0.023	14.707	-0.158	-0.158	0.000	0.000	0.000	0.000
306	A	532	HOH	0	-0.038	-0.039	48.904	0.013	0.013	0.000	0.000	0.000	0.000
307	A	545	HOH	0	-0.054	-0.052	24.082	0.088	0.088	0.000	0.000	0.000	0.000
308	A	564	HOH	0	-0.020	-0.029	26.589	-0.035	-0.035	0.000	0.000	0.000	0.000
309	A	568	HOH	0	0.000	0.010	19.450	-0.316	-0.316	0.000	0.000	0.000	0.000
310	A	577	HOH	0	-0.009	-0.032	19.777	-0.211	-0.211	0.000	0.000	0.000	0.000
311	A	579	HOH	0	-0.013	-0.015	17.508	-0.300	-0.300	0.000	0.000	0.000	0.000
312	A	586	HOH	0	0.035	0.020	19.298	0.344	0.344	0.000	0.000	0.000	0.000
313	A	594	HOH	0	0.005	0.004	19.116	0.191	0.191	0.000	0.000	0.000	0.000
314	A	616	HOH	0	-0.037	-0.026	17.777	0.442	0.442	0.000	0.000	0.000	0.000
315	A	617	HOH	0	-0.009	-0.012	14.192	-0.540	-0.540	0.000	0.000	0.000	0.000
316	A	623	HOH	0	-0.022	-0.018	22.659	0.188	0.188	0.000	0.000	0.000	0.000
317	A	626	HOH	0	-0.005	-0.017	30.399	-0.126	-0.126	0.000	0.000	0.000	0.000
318	A	627	HOH	0	-0.002	-0.009	27.386	0.159	0.159	0.000	0.000	0.000	0.000
319	A	635	HOH	0	-0.017	-0.015	18.566	0.072	0.072	0.000	0.000	0.000	0.000
320	A	638	HOH	0	-0.033	-0.031	6.360	-2.518	-2.518	0.000	0.000	0.000	0.000
321	A	641	HOH	0	-0.023	-0.018	19.227	-0.319	-0.319	0.000	0.000	0.000	0.000
322	A	642	HOH	0	-0.017	-0.020	13.551	0.237	0.237	0.000	0.000	0.000	0.000
323	A	659	HOH	0	-0.017	-0.019	12.016	0.665	0.665	0.000	0.000	0.000	0.000
324	A	660	HOH	0	0.011	-0.009	11.303	0.667	0.667	0.000	0.000	0.000	0.000
325	A	666	HOH	0	0.004	-0.002	29.680	0.114	0.114	0.000	0.000	0.000	0.000
326	A	674	HOH	0	-0.035	-0.020	42.206	0.044	0.044	0.000	0.000	0.000	0.000
327	A	696	HOH	0	0.026	0.016	46.138	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	720	HOH	0	0.014	0.002	46.267	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	722	HOH	0	0.012	-0.014	2.855	3.131	3.659	0.064	-0.268	-0.325	-0.001
330	A	725	HOH	0	0.025	0.012	30.483	0.116	0.116	0.000	0.000	0.000	0.000
331	A	729	HOH	0	0.018	0.010	32.103	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	827	HOH	0	0.029	0.017	46.127	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #333(A:404:HVB )