FMO DATABASE

FMODB ID: J33L9

Calculation Name: 7P51-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1h-indene-1-carboxamide

ligand 3-letter code: 5P9

PDB ID: 7P51

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-18

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	326
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4446865.211848
FMO2-HF: Nuclear repulsion	4321913.069518
FMO2-HF: Total energy	-124952.142331
FMO2-MP2: Total energy	-125303.16924

3D Structure

Snapshot

Ligand structure

5P9

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.
-80.580	-58.495	51.969	-20.531	-53.521	-0.026

Interactive mode: IFIE and PIEDA for fragment #326(A:403:5P9 )

Summations of interaction energy for fragment #326(A:403:5P9 )

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.
-80.58	-58.495	51.969	-20.531	-53.521	0.026

Interaction energy analysis for fragmet #326(A:403:5P9 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.031

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	0.000	0.003	34.328	-0.007	-0.007	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.055	-0.023	31.244	-0.007	-0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	-0.010	-0.015	25.799	0.005	0.005	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.947	0.964	23.840	-0.288	-0.288	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.863	0.925	17.767	-0.821	-0.821	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.046	-0.009	20.192	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.017	17.618	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.014	19.395	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.011	-0.016	20.055	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.012	17.898	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.026	19.470	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.787	0.877	21.730	-0.215	-0.215	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.022	15.871	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.873	-0.920	17.122	0.075	0.075	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.021	18.194	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.024	-0.013	17.982	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.038	0.015	11.692	0.023	0.023	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.009	14.597	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.004	0.003	12.667	-0.146	-0.146	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.002	-0.016	11.288	0.212	0.212	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.015	10.989	-0.501	-0.501	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.020	0.008	10.938	0.386	0.386	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.014	-0.002	11.315	-0.278	-0.278	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.020	11.280	0.228	0.228	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.014	0.015	5.908	-0.204	-0.204	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.023	-0.024	8.856	0.514	0.514	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.052	-0.027	4.900	-0.954	-0.954	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.054	-0.034	7.005	0.718	0.718	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.028	0.015	10.001	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	0.003	13.039	0.098	0.098	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.017	15.582	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.002	19.188	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.886	21.893	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.908	24.225	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	-0.004	18.807	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.007	0.001	15.033	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.015	0.018	14.807	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.008	10.082	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.045	0.020	6.047	0.238	0.238	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.832	0.889	7.121	-0.675	-0.675	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.067	-0.056	2.794	-5.961	-3.662	3.473	-1.240	-4.531	-0.011
42	A	42	VAL	0	0.030	0.018	4.683	-0.905	-0.799	-0.001	-0.005	-0.100	0.000
43	A	43	ILE	0	-0.044	-0.032	7.218	0.300	0.300	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.085	-0.025	5.022	0.820	0.820	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.025	-0.037	7.186	-0.630	-0.630	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.016	-0.024	7.860	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.946	-0.965	8.305	-0.305	-0.305	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.786	-0.869	7.932	-0.921	-0.921	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.005	-0.004	2.882	-1.616	-3.006	6.587	-1.063	-4.134	-0.001
50	A	50	LEU	0	0.019	0.031	4.533	1.026	1.305	0.006	-0.051	-0.235	0.000
51	A	51	ASN	0	-0.079	-0.052	7.211	0.442	0.442	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.017	0.042	5.074	-0.264	-0.163	-0.001	-0.007	-0.093	0.000
53	A	53	ASN	0	0.000	0.004	8.268	0.156	0.156	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.039	-0.025	4.303	-0.992	-0.763	0.002	-0.032	-0.199	0.000
55	A	55	GLU	-1	-0.837	-0.920	10.944	-0.143	-0.143	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.771	-0.890	14.645	-0.300	-0.300	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.043	-0.030	9.311	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.015	12.806	-0.107	-0.107	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.017	0.012	14.077	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.738	0.865	15.964	0.438	0.438	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.963	11.861	1.306	1.306	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.005	16.961	0.104	0.104	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.045	0.022	18.628	-0.095	-0.095	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.040	0.033	19.647	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.043	-0.019	16.599	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	0.004	12.332	-0.166	-0.166	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.003	15.630	0.140	0.140	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.012	15.524	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.062	-0.033	17.156	0.061	0.061	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.038	17.475	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.008	18.692	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.020	20.097	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.018	0.023	22.819	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.009	0.018	20.089	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.011	20.227	0.056	0.056	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.970	21.970	0.269	0.269	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.013	0.016	18.585	0.047	0.047	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.062	-0.046	21.929	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.007	21.910	0.044	0.044	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.004	0.010	16.507	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.041	-0.006	17.054	0.070	0.070	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.026	0.036	12.028	-0.106	-0.106	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.035	-0.011	14.276	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.045	-0.026	13.787	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.017	8.278	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.015	8.844	-0.271	-0.271	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.038	-0.021	10.380	0.023	0.023	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.895	0.941	12.794	0.032	0.032	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.019	14.341	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.920	17.866	0.194	0.194	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	-0.005	20.446	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.884	-0.944	23.164	-0.255	-0.255	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.044	-0.020	25.692	0.031	0.031	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	0.000	25.341	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.027	-0.018	21.394	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.007	24.982	0.033	0.033	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.896	0.952	22.835	0.162	0.162	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.009	0.014	23.769	0.021	0.021	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.005	22.521	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.883	0.916	25.621	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.043	-0.042	22.053	0.042	0.042	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.943	0.969	23.144	-0.339	-0.339	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.012	19.246	0.050	0.050	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.004	20.043	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.831	0.899	15.840	-1.009	-1.009	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.050	-0.025	15.940	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.025	0.001	19.795	0.061	0.061	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.007	18.804	0.058	0.058	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.001	19.027	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.015	0.025	20.071	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.037	17.748	0.136	0.136	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.005	11.831	-0.089	-0.089	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.011	15.535	0.050	0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.005	8.917	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.002	0.010	12.357	-0.136	-0.136	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.057	0.042	8.634	0.075	0.075	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.051	-0.009	8.398	-0.298	-0.298	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.016	5.147	0.158	0.158	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.013	0.003	9.002	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.012	10.904	0.139	0.139	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.028	12.438	0.184	0.184	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.012	-0.017	12.322	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.087	-0.037	10.901	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.035	0.007	12.898	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.018	-0.006	13.131	0.136	0.136	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	0.007	7.786	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.085	0.051	14.211	0.134	0.134	0.000	0.000	0.000	0.000
128	A	128	CSO	0	-0.025	-0.008	11.129	0.206	0.206	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.004	-0.001	14.847	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.007	0.033	13.305	0.320	0.320	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.754	0.843	13.905	-1.496	-1.496	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.017	0.012	16.399	0.060	0.060	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.046	0.004	15.311	0.115	0.115	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.009	-0.011	15.231	0.131	0.131	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.014	10.773	0.240	0.240	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.003	-0.007	8.205	-0.517	-0.517	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.952	9.015	-0.915	-0.915	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.009	7.474	-0.562	-0.562	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.053	-0.037	6.782	-0.706	-0.706	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.022	-0.015	2.527	-2.246	-1.223	1.962	-0.873	-2.113	0.010
141	A	141	LEU	0	0.076	0.052	2.562	-6.638	-3.670	1.388	-1.361	-2.995	-0.005
142	A	142	ASN	0	0.050	0.011	2.403	-12.395	-5.747	3.162	-3.172	-6.639	-0.007
143	A	143	GLY	0	0.038	0.029	3.065	1.284	1.397	0.128	0.722	-0.962	0.003
144	A	144	SER	0	0.012	0.002	2.533	0.792	2.703	0.503	-0.825	-1.589	-0.006
145	A	145	CSO	0	-0.020	0.017	1.874	-3.452	-2.706	7.112	-2.553	-5.303	-0.003
146	A	146	GLY	0	0.056	0.005	4.677	-0.724	-0.606	0.000	-0.024	-0.094	0.000
147	A	147	SER	0	-0.054	-0.020	6.773	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.015	8.830	0.441	0.441	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.013	-0.018	11.692	0.086	0.086	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.051	-0.042	13.565	-0.158	-0.158	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.015	17.342	0.026	0.026	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.067	-0.027	20.646	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.914	-0.951	23.793	0.326	0.326	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.058	0.011	27.416	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.762	-0.858	28.448	0.170	0.170	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.088	-0.040	25.625	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.006	0.005	20.161	0.034	0.034	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.007	0.003	21.729	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.082	0.032	16.389	0.078	0.078	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.028	0.010	15.420	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.012	0.023	6.900	-0.341	-0.341	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.043	9.144	-0.349	-0.349	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.006	-0.014	1.839	-13.050	-15.437	9.440	-3.527	-3.526	0.040
164	A	164	HIS	0	-0.048	-0.029	5.325	-2.263	-2.263	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.017	-0.004	2.383	-8.223	-4.000	3.076	-2.343	-4.956	0.015
166	A	166	GLU	-1	-0.822	-0.894	1.968	-19.811	-16.499	11.054	-4.316	-10.050	-0.008
167	A	167	LEU	0	-0.016	-0.001	3.855	-1.336	-0.829	0.007	-0.040	-0.474	0.001
168	A	168	PRO	0	0.030	-0.007	6.210	-0.863	-0.863	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.048	-0.029	8.531	-0.518	-0.518	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.026	5.857	-0.520	-0.520	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.006	6.617	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.035	3.309	0.673	1.718	0.051	-0.269	-0.827	0.002
173	A	173	ALA	0	0.046	0.022	6.354	-1.983	-1.983	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.043	0.004	6.690	1.284	1.284	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	0.002	8.994	-0.247	-0.247	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.845	12.168	0.888	0.888	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.027	-0.029	14.196	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.911	-0.933	16.132	0.203	0.203	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.000	12.388	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.026	12.295	0.019	0.019	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.019	-0.002	6.135	0.080	0.080	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.014	12.166	-0.363	-0.363	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	0.005	12.958	0.326	0.326	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.040	-0.013	13.154	-0.097	-0.097	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	0.011	8.309	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.060	0.031	6.677	-0.442	-0.442	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.807	3.641	1.301	1.715	0.160	-0.080	-0.494	0.002
188	A	188	ARG	1	0.889	0.930	3.254	-3.230	-3.121	2.105	-0.175	-2.039	-0.004
189	A	189	GLN	0	0.022	0.005	3.096	0.865	0.488	1.731	0.621	-1.974	-0.002
190	A	190	THR	0	-0.027	-0.020	3.834	-1.033	-0.945	0.024	0.082	-0.194	0.000
191	A	191	ALA	0	-0.013	-0.004	6.480	0.545	0.545	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.009	-0.010	5.820	-0.432	-0.432	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.000	0.004	10.035	0.171	0.171	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.023	0.020	12.796	0.102	0.102	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	-0.009	14.247	-0.194	-0.194	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.006	17.909	0.089	0.089	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.903	17.155	1.391	1.391	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.022	-0.040	19.652	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.002	20.851	0.091	0.091	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.014	-0.005	19.159	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.024	23.611	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.012	0.005	26.370	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.029	0.017	21.762	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.022	25.302	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.002	-0.003	27.053	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.021	27.534	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.002	0.002	26.253	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.017	0.003	28.375	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.035	31.658	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.043	0.025	29.654	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.021	-0.009	31.336	-0.023	-0.023	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.006	0.005	32.799	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.025	33.950	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.053	-0.041	32.269	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.014	0.005	35.459	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.867	-0.934	33.098	0.237	0.237	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.970	0.959	36.114	-0.171	-0.171	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.028	-0.011	33.109	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	0.001	34.451	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.002	0.012	37.520	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.003	-0.004	39.861	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.929	0.956	42.595	-0.156	-0.156	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.039	-0.009	42.166	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.049	-0.006	42.513	0.007	0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.058	-0.054	38.622	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.019	0.005	41.437	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.080	0.030	36.326	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.016	-0.007	37.664	0.020	0.020	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.818	-0.884	38.830	0.276	0.276	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.020	31.868	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.000	33.842	0.031	0.031	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.016	0.004	34.234	0.018	0.018	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.008	33.704	0.008	0.008	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.004	30.508	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.010	0.001	29.995	0.031	0.031	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.887	0.964	30.381	-0.313	-0.313	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.017	28.901	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.003	24.976	0.040	0.040	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.006	25.123	0.052	0.052	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.872	-0.898	24.323	0.727	0.727	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	-0.001	27.081	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	0.000	30.278	0.016	0.016	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	31.752	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.039	34.094	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.854	-0.916	32.690	0.374	0.374	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.006	0.011	27.921	-0.025	-0.025	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.035	-0.021	32.244	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.838	-0.909	35.592	0.286	0.286	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.061	-0.027	29.692	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.050	-0.023	30.749	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.023	0.022	34.019	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.012	-0.026	35.224	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.027	31.228	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.033	-0.021	35.959	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.033	-0.019	38.723	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.017	36.536	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.054	-0.054	37.270	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.021	40.388	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.022	0.006	38.983	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.078	0.066	39.794	0.015	0.015	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.066	0.020	35.552	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.008	37.533	0.012	0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.786	-0.879	39.685	0.224	0.224	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.036	0.005	34.586	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.062	-0.039	35.119	0.018	0.018	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.016	0.022	36.199	0.008	0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.001	36.554	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.021	-0.011	29.953	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.870	0.939	33.688	-0.259	-0.259	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.941	35.634	0.247	0.247	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.011	0.007	32.106	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.028	29.194	0.004	0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.035	32.279	0.006	0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.085	-0.052	35.304	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.024	0.029	31.675	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.022	28.773	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.078	-0.035	32.815	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.009	31.921	-0.014	-0.014	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.959	32.957	-0.217	-0.217	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.008	-0.003	29.021	0.008	0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.003	29.495	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.041	-0.022	28.378	0.024	0.024	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.020	0.001	27.360	0.018	0.018	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.027	-0.012	23.424	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.009	25.272	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.019	-0.005	21.212	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.014	25.159	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.812	-0.876	21.281	0.674	0.674	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.743	-0.829	20.046	0.898	0.898	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.781	-0.889	15.537	1.313	1.313	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.047	-0.022	20.084	0.005	0.005	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	-0.010	22.331	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.007	24.845	-0.030	-0.030	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.014	26.565	-0.028	-0.028	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.742	-0.819	22.788	0.631	0.631	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	0.006	25.927	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.056	0.033	28.652	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.892	0.960	23.700	-0.525	-0.525	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.013	-0.012	25.353	-0.044	-0.044	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.043	28.971	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.066	-0.051	32.297	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.004	0.014	31.735	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.031	-0.017	29.948	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.030	-0.011	29.675	0.010	0.010	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.054	-0.036	25.965	0.014	0.014	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.843	-0.905	29.076	0.132	0.132	0.000	0.000	0.000	0.000
307	A	531	HOH	0	-0.038	-0.032	11.615	-0.107	-0.107	0.000	0.000	0.000	0.000
308	A	542	HOH	0	-0.023	-0.028	20.252	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	544	HOH	0	-0.008	-0.025	11.527	0.030	0.030	0.000	0.000	0.000	0.000
310	A	547	HOH	0	-0.012	-0.010	7.216	0.314	0.314	0.000	0.000	0.000	0.000
311	A	555	HOH	0	-0.011	-0.021	15.687	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	559	HOH	0	-0.005	-0.015	17.641	0.035	0.035	0.000	0.000	0.000	0.000
313	A	567	HOH	0	-0.034	-0.032	13.721	0.071	0.071	0.000	0.000	0.000	0.000
314	A	568	HOH	0	-0.069	-0.058	23.037	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	575	HOH	0	-0.023	-0.043	24.251	0.018	0.018	0.000	0.000	0.000	0.000
316	A	585	HOH	0	-0.023	-0.028	17.808	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	599	HOH	0	-0.002	-0.002	10.203	-0.099	-0.099	0.000	0.000	0.000	0.000
318	A	603	HOH	0	-0.006	-0.024	23.345	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.001	-0.002	20.467	0.035	0.035	0.000	0.000	0.000	0.000
320	A	613	HOH	0	0.032	0.017	17.086	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	615	HOH	0	-0.006	-0.022	18.546	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	645	HOH	0	0.008	-0.007	11.383	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	683	HOH	0	-0.039	-0.034	16.304	0.017	0.017	0.000	0.000	0.000	0.000
324	A	694	HOH	0	-0.014	-0.016	22.392	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	724	HOH	0	-0.014	-0.015	18.053	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #326(A:403:5P9 )