FMO DATABASE

FMODB ID: GQG71

Calculation Name: 5R7Z-A-Xray170

Preferred Name:

Target Type:

Ligand Name: ~{n}-[2-(5-fluoranyl-1~{h}-indol-3-yl)ethyl]ethanamide

ligand 3-letter code: HWH

PDB ID: 5R7Z

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	342
LigandResidueName	HWH
LigandFragmentNumber	342
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4483709.704436
FMO2-HF: Nuclear repulsion	4359015.70901
FMO2-HF: Total energy	-124693.995426
FMO2-MP2: Total energy	-125045.090144

3D Structure

Snapshot

Ligand structure

HWH

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.
-57.989	-44.871	52.948	-17.048	-49.018	0.041

Interactive mode: IFIE and PIEDA for fragment #342(A:404:HWH )

Summations of interaction energy for fragment #342(A:404:HWH )

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.
-57.989	-44.871	52.948	-17.048	-49.018	-0.041

Interaction energy analysis for fragmet #342(A:404:HWH )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.036

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	0.035	0.013	39.364	0.002	0.002	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.075	-0.025	36.065	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.008	29.734	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.935	0.952	28.225	0.258	0.258	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.967	21.850	0.416	0.416	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.023	-0.002	26.337	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.016	23.792	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.012	-0.023	24.213	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.008	25.640	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.040	22.937	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.033	24.155	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.942	0.966	25.841	0.116	0.116	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.034	19.476	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.784	-0.870	21.216	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.065	-0.017	22.284	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.023	20.526	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.050	0.019	14.954	0.028	0.028	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.008	16.305	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.016	0.008	14.764	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.023	11.957	0.066	0.066	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.015	12.056	-0.122	-0.122	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.026	0.007	10.984	0.136	0.136	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.023	-0.007	11.691	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.021	11.594	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.003	0.028	6.646	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.003	-0.008	9.815	0.186	0.186	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.071	-0.037	5.957	-0.239	-0.239	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.048	-0.021	9.899	0.132	0.132	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.025	0.003	11.287	0.096	0.096	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.006	13.932	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.018	16.733	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.010	-0.003	19.653	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.882	22.244	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.898	-0.936	24.460	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.014	18.418	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.010	15.356	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.010	0.003	14.030	0.058	0.058	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.019	0.003	9.984	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.035	5.620	0.106	0.106	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.891	6.716	-2.337	-2.337	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.050	-0.025	2.506	-6.066	-3.665	3.183	-1.470	-4.114	0.002
42	A	42	VAL	0	0.012	0.006	5.029	-0.842	-0.752	0.000	-0.002	-0.089	0.000
43	A	43	ILE	0	-0.057	-0.046	7.339	-0.180	-0.180	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.106	-0.038	5.468	0.163	0.163	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.038	0.026	7.320	-0.421	-0.421	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.011	-0.029	5.184	0.115	0.115	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.884	-0.952	6.175	0.322	0.322	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.818	-0.903	8.295	0.832	0.832	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.029	0.001	2.663	-3.826	-1.882	4.809	-1.384	-5.369	0.013
50	A	50	LEU	0	0.015	0.025	5.853	1.057	1.277	0.000	-0.004	-0.215	0.000
51	A	51	ASN	0	-0.103	-0.053	7.673	0.064	0.064	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.057	6.285	-0.342	-0.342	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.014	9.594	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.035	-0.029	4.556	-0.520	-0.420	0.000	-0.003	-0.097	0.000
55	A	55	GLU	-1	-0.823	-0.886	11.097	0.408	0.408	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.886	-0.939	14.740	0.469	0.469	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.048	9.828	-0.076	-0.076	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.012	13.009	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.023	14.886	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.852	0.933	16.221	-0.346	-0.346	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.953	12.647	-0.195	-0.195	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.035	0.006	17.139	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.034	18.678	0.008	0.008	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.016	0.013	19.626	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.010	16.560	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.006	12.295	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.006	16.048	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.020	0.014	16.214	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.015	18.157	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.084	0.044	19.262	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.004	0.002	21.953	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.012	0.003	22.561	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.028	-0.008	24.534	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.067	-0.031	20.460	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.036	0.020	20.934	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.952	1.001	22.398	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.030	0.021	18.825	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.073	-0.054	22.005	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.023	-0.018	22.060	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.019	-0.015	16.745	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.023	-0.003	17.084	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.023	0.045	11.735	0.093	0.093	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.030	0.026	13.462	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.052	-0.023	12.067	0.061	0.061	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.017	0.000	6.643	0.086	0.086	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.014	7.753	0.309	0.309	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.018	10.320	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.891	0.954	12.645	-0.331	-0.331	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.011	-0.010	14.300	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.931	0.984	17.925	-0.102	-0.102	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.001	-0.005	20.617	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.895	-0.955	23.273	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.048	-0.020	25.919	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.032	-0.004	25.599	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.026	23.160	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	0.002	25.988	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.917	0.961	26.411	0.132	0.132	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.013	0.016	24.914	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.054	-0.006	24.627	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.957	0.971	26.764	0.062	0.062	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.055	22.317	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.972	23.741	0.041	0.041	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.018	18.740	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.017	19.754	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.820	0.882	13.847	-0.139	-0.139	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.020	17.454	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.040	0.008	19.062	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.030	0.008	18.462	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	-0.008	19.856	0.036	0.036	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.022	0.026	21.322	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.038	20.680	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.001	-0.005	15.234	0.045	0.045	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.002	0.008	20.518	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.024	0.023	15.044	0.044	0.044	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.017	17.538	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.048	0.042	15.029	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	0.004	14.331	0.080	0.080	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.022	11.682	-0.168	-0.168	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.009	0.005	13.620	0.048	0.048	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.011	14.782	0.060	0.060	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.022	16.540	0.060	0.060	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.022	17.927	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.027	17.680	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.003	19.576	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.010	19.771	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.005	14.589	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.021	20.452	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.012	0.013	15.982	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.012	-0.002	17.806	0.082	0.082	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.037	13.965	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.718	0.834	14.510	0.618	0.618	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.013	16.661	0.025	0.025	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.023	12.955	0.025	0.025	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.000	-0.022	12.945	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.006	-0.008	9.402	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	-0.002	10.951	0.249	0.249	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.942	10.927	0.444	0.444	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.035	0.015	11.192	0.219	0.219	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.051	-0.035	12.169	-0.136	-0.136	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.022	9.425	0.313	0.313	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.046	0.037	8.963	-0.365	-0.365	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.058	0.007	6.774	-0.502	-0.502	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.048	0.020	7.748	0.308	0.308	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.034	-0.009	9.487	0.279	0.279	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.034	-0.008	5.048	-0.158	-0.158	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.004	7.649	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.023	10.150	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.026	-0.014	12.043	0.081	0.081	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.023	14.581	-0.083	-0.083	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.032	-0.040	16.596	0.068	0.068	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.008	-0.013	20.032	-0.042	-0.042	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.020	23.586	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.944	-0.953	26.759	-0.093	-0.093	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.062	0.025	29.820	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.915	-0.975	30.968	-0.077	-0.077	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.097	-0.035	27.750	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.004	22.034	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.008	0.003	22.832	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.063	0.013	17.506	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.018	17.215	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.036	0.022	9.764	0.060	0.060	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.026	0.044	9.212	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.042	0.032	8.095	0.673	0.673	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.005	0.003	3.373	0.315	0.966	0.014	-0.228	-0.437	0.001
165	A	165	MET	0	-0.003	0.010	2.669	-2.587	-1.244	7.625	-2.135	-6.833	0.000
166	A	166	GLU	-1	-0.848	-0.910	3.081	-6.019	-4.390	0.097	-0.565	-1.161	0.000
167	A	167	LEU	0	-0.002	0.011	1.796	-17.428	-19.630	13.729	-5.783	-5.744	-0.059
168	A	168	PRO	0	-0.006	-0.017	2.401	-4.502	-1.694	4.210	-2.040	-4.979	0.006
169	A	169	THR	0	-0.027	-0.015	3.323	1.003	0.312	0.036	1.004	-0.349	0.000
170	A	170	GLY	0	0.025	0.019	4.349	0.695	0.720	0.000	-0.010	-0.015	0.000
171	A	171	VAL	0	-0.035	0.001	5.823	0.623	0.623	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.052	-0.025	5.870	-1.065	-1.065	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.053	0.019	5.873	0.344	0.344	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.003	6.985	0.438	0.438	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.003	7.629	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.849	10.234	0.121	0.121	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.008	-0.023	12.481	0.123	0.123	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.976	-0.969	14.742	0.194	0.194	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.001	10.763	0.048	0.048	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.004	-0.001	10.374	0.266	0.266	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.008	4.183	-0.387	-0.180	0.000	-0.022	-0.185	0.000
182	A	182	TYR	0	-0.071	-0.042	10.256	-0.091	-0.091	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.000	10.907	-0.123	-0.123	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.038	-0.020	10.610	0.141	0.141	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.047	-0.008	6.261	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.017	0.008	5.246	0.497	0.497	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.808	2.624	-1.315	1.520	1.286	-1.662	-2.458	0.011
188	A	188	ARG	1	0.885	0.922	3.037	-3.003	-1.650	0.155	-0.006	-1.503	0.000
189	A	189	GLN	0	0.014	0.013	2.096	-11.409	-10.722	16.402	-6.428	-10.661	-0.004
190	A	190	THR	0	-0.030	-0.030	2.618	2.377	-0.766	0.348	4.840	-2.045	0.000
191	A	191	ALA	0	0.014	-0.008	2.623	-3.779	-2.052	0.949	-0.888	-1.787	-0.011
192	A	192	GLN	0	0.007	0.013	2.832	-0.935	0.090	0.105	-0.254	-0.877	0.000
193	A	193	ALA	0	0.007	0.005	5.103	-0.428	-0.386	0.000	-0.002	-0.040	0.000
194	A	194	ALA	0	0.035	0.022	8.153	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.009	-0.006	10.433	0.161	0.161	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.008	-0.018	14.087	-0.100	-0.100	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.786	-0.878	14.695	-0.698	-0.698	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.047	-0.069	16.661	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.001	-0.007	20.104	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.031	-0.006	20.347	0.040	0.040	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.014	-0.033	24.019	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.004	-0.002	27.208	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.016	-0.003	23.944	0.038	0.038	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.013	0.022	26.164	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.005	28.465	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	30.123	0.009	0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.022	0.008	28.949	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.002	-0.002	31.000	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.031	-0.047	33.737	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.015	32.933	0.007	0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	0.012	33.961	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.003	0.002	35.721	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.048	-0.027	37.585	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.041	36.431	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.050	-0.024	39.052	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.797	-0.882	35.760	-0.165	-0.165	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.907	0.938	38.358	0.111	0.111	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.043	-0.019	34.659	0.010	0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.017	-0.012	36.420	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.000	38.596	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.017	40.192	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.917	0.947	42.632	0.076	0.076	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.057	-0.027	41.592	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	-0.004	42.340	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.037	37.980	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.009	0.021	40.329	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.035	35.147	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.003	-0.013	36.093	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.826	-0.872	36.675	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.023	0.010	31.283	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.046	0.009	32.307	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.038	0.000	31.908	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.001	-0.004	32.286	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.007	-0.006	29.111	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.035	0.011	27.807	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.963	27.197	0.104	0.104	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.027	-0.025	26.975	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	0.000	22.016	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.001	-0.003	23.108	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.877	22.575	-0.205	-0.205	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.009	25.659	0.009	0.009	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.035	-0.018	28.861	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.041	0.007	30.294	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.030	-0.012	32.999	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.837	-0.907	32.165	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	-0.005	27.645	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.012	32.653	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.850	-0.917	36.257	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.032	-0.015	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.016	32.788	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.036	0.031	36.054	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.032	-0.027	37.791	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.014	34.400	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.034	0.002	38.936	0.002	0.002	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.013	-0.013	41.171	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.022	39.673	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.039	-0.039	40.008	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.019	43.238	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.008	0.007	40.818	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.058	0.042	41.529	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.059	0.020	36.691	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.027	-0.023	38.243	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.800	-0.875	39.846	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.024	35.698	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.030	35.288	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.015	35.981	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.001	-0.009	37.665	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	0.002	30.039	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.888	0.926	33.355	0.081	0.081	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.909	-0.974	34.780	-0.100	-0.100	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.035	-0.005	32.400	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.014	28.643	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.039	31.579	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.034	-0.018	34.362	0.007	0.007	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.022	31.774	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.025	-0.017	30.175	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.073	-0.036	33.327	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.006	0.005	33.252	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.957	34.244	0.134	0.134	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.007	-0.011	31.535	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.005	0.010	31.711	0.016	0.016	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.005	-0.001	31.101	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.045	-0.014	30.695	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	-0.005	26.055	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.007	27.490	0.022	0.022	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.060	-0.021	22.016	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.000	-0.014	26.475	0.007	0.007	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.721	-0.780	23.817	-0.401	-0.401	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.827	21.454	-0.380	-0.380	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.822	-0.904	17.922	-0.604	-0.604	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.008	22.866	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.028	0.027	25.608	0.017	0.017	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.006	27.905	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.011	0.010	29.317	0.005	0.005	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.761	-0.831	26.586	-0.232	-0.232	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.002	0.002	30.247	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.037	0.017	32.656	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.928	0.966	28.380	0.174	0.174	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.001	30.135	0.006	0.006	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.074	-0.037	34.158	0.001	0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.090	-0.036	37.214	0.009	0.009	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.003	0.007	37.071	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.064	-0.038	34.012	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.942	-0.962	33.633	-0.127	-0.127	0.000	0.000	0.000	0.000
305	A	501	HOH	0	-0.065	-0.108	22.507	0.008	0.008	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.020	-0.046	24.340	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.079	-0.080	16.920	-0.022	-0.022	0.000	0.000	0.000	0.000
308	A	519	HOH	0	-0.011	-0.033	20.898	0.003	0.003	0.000	0.000	0.000	0.000
309	A	536	HOH	0	-0.006	-0.028	16.236	0.018	0.018	0.000	0.000	0.000	0.000
310	A	543	HOH	0	-0.060	-0.059	43.388	0.002	0.002	0.000	0.000	0.000	0.000
311	A	546	HOH	0	-0.058	-0.054	25.587	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	564	HOH	0	0.033	0.021	22.485	0.000	0.000	0.000	0.000	0.000	0.000
313	A	571	HOH	0	-0.026	-0.026	25.275	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	574	HOH	0	-0.028	-0.032	16.546	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	584	HOH	0	-0.012	-0.032	26.679	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	586	HOH	0	-0.030	-0.037	15.880	-0.049	-0.049	0.000	0.000	0.000	0.000
317	A	589	HOH	0	-0.003	-0.006	11.683	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	596	HOH	0	-0.039	-0.048	4.244	-0.029	0.038	0.000	-0.006	-0.060	0.000
319	A	598	HOH	0	-0.017	-0.026	24.754	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	605	HOH	0	-0.023	-0.025	11.973	0.016	0.016	0.000	0.000	0.000	0.000
321	A	610	HOH	0	-0.012	-0.014	10.106	-0.012	-0.012	0.000	0.000	0.000	0.000
322	A	612	HOH	0	-0.047	-0.028	25.432	0.010	0.010	0.000	0.000	0.000	0.000
323	A	613	HOH	0	-0.017	-0.016	12.255	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	616	HOH	0	-0.011	-0.016	10.196	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	620	HOH	0	-0.037	-0.025	21.466	0.004	0.004	0.000	0.000	0.000	0.000
326	A	627	HOH	0	-0.044	-0.031	39.386	0.002	0.002	0.000	0.000	0.000	0.000
327	A	628	HOH	0	-0.002	-0.015	26.213	0.003	0.003	0.000	0.000	0.000	0.000
328	A	632	HOH	0	-0.004	-0.001	44.104	0.001	0.001	0.000	0.000	0.000	0.000
329	A	633	HOH	0	0.010	0.010	17.155	0.022	0.022	0.000	0.000	0.000	0.000
330	A	644	HOH	0	-0.044	-0.024	26.591	0.002	0.002	0.000	0.000	0.000	0.000
331	A	645	HOH	0	0.011	0.016	8.879	0.083	0.083	0.000	0.000	0.000	0.000
332	A	646	HOH	0	-0.001	0.005	28.706	0.004	0.004	0.000	0.000	0.000	0.000
333	A	650	HOH	0	0.005	0.007	16.345	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	651	HOH	0	0.017	0.011	21.179	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	659	HOH	0	0.003	-0.004	39.353	0.001	0.001	0.000	0.000	0.000	0.000
336	A	661	HOH	0	0.009	-0.005	9.923	0.006	0.006	0.000	0.000	0.000	0.000
337	A	666	HOH	0	0.030	0.021	40.158	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	689	HOH	0	0.035	0.019	41.814	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	696	HOH	0	0.025	0.015	26.997	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	768	HOH	0	-0.018	-0.006	19.787	-0.017	-0.017	0.000	0.000	0.000	0.000
341	A	810	HOH	0	0.000	0.000	31.169	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:404:HWH )