FMO DATABASE

FMODB ID: GNNY1

Calculation Name: 7RMT-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde

ligand 3-letter code: 5ZN

PDB ID: 7RMT

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

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	345
LigandCharge
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-4544174.920726
FMO2-HF: Nuclear repulsion	4417627.579648
FMO2-HF: Total energy	-126547.341079
FMO2-MP2: Total energy	-126902.241865

3D Structure

Snapshot

Ligand structure

5ZN

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.
-127.385	-111.239	95.336	-34.967	-76.515	-0.090

Interactive mode: IFIE and PIEDA for fragment #345(A:401:5ZN)

Summations of interaction energy for fragment #345(A:401:5ZN)

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.
-127.385	-111.239	95.336	-34.967	-76.515	0.09

Interaction energy analysis for fragmet #345(A:401:5ZN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.090 / q_NPA : 0.066

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	0.003	0.000	34.419	-0.005	-0.005	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.046	-0.024	30.929	0.007	0.007	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.005	-0.005	25.292	0.002	0.002	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.899	0.941	23.373	-0.112	-0.112	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.828	0.911	17.662	-0.081	-0.081	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.032	0.002	20.243	0.026	0.026	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.013	17.474	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.001	-0.009	19.196	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.008	19.880	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.027	17.935	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.030	19.771	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.810	0.876	22.201	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.029	0.014	16.126	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.850	-0.904	17.686	0.466	0.466	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.063	-0.021	18.752	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.020	18.413	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.038	0.006	12.123	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.001	14.641	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.001	0.001	11.395	0.177	0.177	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.017	10.675	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.015	10.119	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.006	9.894	0.195	0.195	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.029	0.022	10.148	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.019	9.409	0.155	0.155	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.032	0.005	4.888	-0.446	-0.446	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.009	-0.022	6.861	0.282	0.282	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.061	-0.027	4.247	0.064	0.315	0.000	-0.017	-0.234	0.000
28	A	28	ASN	0	-0.022	-0.015	7.086	-0.459	-0.459	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.001	9.636	-0.245	-0.245	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.004	12.385	0.072	0.072	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.031	-0.020	15.433	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.003	0.001	18.685	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.889	21.567	0.201	0.201	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.846	-0.891	23.588	0.214	0.214	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.005	18.561	0.003	0.003	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.005	-0.005	14.476	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.009	0.007	14.443	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.023	0.008	9.558	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.011	5.985	0.153	0.153	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.881	0.920	6.313	-1.308	-1.308	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.063	-0.053	2.800	-4.458	0.038	7.011	-2.549	-8.958	0.006
42	A	42	VAL	0	0.024	0.013	3.959	-1.405	-0.939	0.005	-0.084	-0.387	0.000
43	A	43	ILE	0	-0.051	-0.024	6.598	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.024	2.022	-3.100	-5.458	7.542	-2.260	-2.924	0.020
45	A	45	THR	0	0.014	-0.013	4.999	-2.518	-2.446	-0.001	-0.006	-0.066	0.000
46	A	46	SER	0	0.010	-0.032	5.104	0.571	0.665	-0.001	-0.001	-0.092	0.000
47	A	47	GLU	-1	-0.974	-0.976	6.799	0.473	0.473	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.811	-0.880	4.884	2.424	2.458	-0.001	-0.004	-0.029	0.000
49	A	49	MET	0	-0.014	-0.012	2.459	-3.767	-0.478	3.214	-1.811	-4.692	0.015
50	A	50	LEU	0	-0.002	0.007	3.542	-1.817	-1.767	0.005	0.393	-0.449	0.001
51	A	51	ASN	0	-0.068	-0.052	6.326	-0.804	-0.804	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.038	2.918	-2.120	-0.967	0.355	-0.474	-1.033	0.004
53	A	53	ASN	0	-0.012	-0.007	5.834	-0.896	-0.896	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.016	-0.035	2.757	-0.070	1.154	0.225	-0.450	-0.999	-0.002
55	A	55	GLU	-1	-0.875	-0.935	8.665	0.596	0.596	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.833	-0.905	11.898	0.749	0.749	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.038	6.341	-0.156	-0.156	0.000	0.000	0.000	0.000
58	A	57	LEU	0	-0.006	-0.006	10.425	-0.199	-0.199	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.017	0.020	12.298	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.813	0.903	13.006	-0.962	-0.962	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.834	0.942	9.641	-1.111	-1.111	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.008	-0.007	15.335	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.004	17.472	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.008	-0.002	18.840	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.008	0.017	14.768	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.016	0.008	11.871	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.014	0.004	14.836	0.011	0.011	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.039	0.014	14.804	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	-0.012	16.008	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.052	0.029	16.785	0.056	0.056	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.001	-0.003	17.988	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.021	-0.019	19.395	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.013	0.003	22.150	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.007	0.001	20.749	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	0.003	19.483	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.954	0.988	20.947	-0.172	-0.172	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.029	0.014	17.874	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.070	-0.045	21.317	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.012	21.439	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.032	-0.016	15.698	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.007	16.695	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.020	10.770	0.107	0.107	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.030	-0.006	13.966	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.017	-0.012	12.905	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.012	-0.009	7.844	0.174	0.174	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.023	-0.009	9.086	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	-0.004	10.959	0.099	0.099	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.916	0.962	12.848	-0.325	-0.325	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.010	13.855	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.915	17.734	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.013	19.800	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.948	22.569	0.186	0.186	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.014	24.863	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	-0.012	24.502	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.030	-0.026	21.739	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.005	24.902	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.940	23.358	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.024	0.015	24.088	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.033	-0.004	22.749	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.871	0.915	25.730	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.047	22.310	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.873	0.932	23.201	-0.164	-0.164	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	0.002	19.341	0.018	0.018	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.023	0.007	20.386	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.813	0.885	14.909	0.024	0.024	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.023	0.002	15.633	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.084	0.038	19.400	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.005	-0.008	18.394	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.023	18.742	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.007	0.016	19.637	0.007	0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.036	-0.036	17.380	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.009	11.663	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.034	0.024	15.329	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.002	8.787	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.006	12.201	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.004	0.008	8.590	0.117	0.117	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.041	-0.009	9.034	-0.340	-0.340	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.002	-0.020	5.804	0.664	0.664	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.020	-0.011	8.554	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.023	0.015	10.501	-0.238	-0.238	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.089	-0.031	12.340	-0.162	-0.162	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.027	12.826	0.176	0.176	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.005	11.717	-0.119	-0.119	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.008	13.024	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.009	13.011	0.102	0.102	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.009	0.006	7.356	-0.141	-0.141	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.026	0.014	14.005	0.087	0.087	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.062	-0.015	12.019	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.019	14.199	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.028	12.762	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.833	13.566	0.136	0.136	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.004	0.004	16.011	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.002	0.029	14.594	0.050	0.050	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.005	14.953	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.016	-0.007	10.194	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.013	0.001	7.862	0.081	0.081	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.939	8.650	0.344	0.344	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.031	7.020	0.027	0.027	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.009	-0.010	6.495	-0.565	-0.565	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.009	2.627	-0.976	0.143	2.302	-0.969	-2.452	0.010
141	A	141	LEU	0	0.062	0.043	2.745	-8.504	-5.387	1.334	-1.356	-3.094	0.001
142	A	142	ASN	0	-0.002	-0.011	2.255	-7.536	-2.742	6.208	-4.007	-6.996	0.013
143	A	143	GLY	0	0.021	0.015	1.864	-3.729	-9.793	9.206	0.040	-3.181	0.025
144	A	144	SER	0	0.030	0.018	3.198	-5.602	-3.150	0.349	-0.725	-2.076	0.003
145	A	145	CYS	0	-0.049	-0.008	2.512	-9.357	-7.411	4.999	-2.004	-4.940	0.011
146	A	146	GLY	0	0.048	0.008	4.767	0.334	0.456	-0.001	-0.014	-0.107	0.000
147	A	147	SER	0	-0.046	-0.015	7.145	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.014	0.004	8.916	-0.161	-0.161	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.033	-0.023	11.713	0.105	0.105	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.033	13.336	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.031	0.003	17.096	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.008	20.330	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.859	-0.916	23.521	0.125	0.125	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.018	-0.002	26.790	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.769	-0.874	28.502	0.158	0.158	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.076	-0.030	25.492	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.010	20.248	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.023	-0.020	21.730	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.012	16.468	0.019	0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.013	0.021	15.280	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.002	0.024	6.582	-0.365	-0.365	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.042	0.039	9.403	0.055	0.055	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.013	-0.005	1.799	-12.279	-16.145	11.571	-4.019	-3.687	0.040
164	A	163	HIS	1	0.807	0.904	5.015	0.440	0.440	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.009	0.012	2.573	-9.397	-5.851	1.447	-1.460	-3.533	-0.011
166	A	166	GLU	-1	-0.810	-0.874	1.832	-23.905	-22.504	10.701	-5.333	-6.769	-0.047
167	A	167	LEU	0	-0.007	0.002	4.338	-2.608	-2.305	0.004	-0.079	-0.228	0.000
168	A	168	PRO	0	0.031	-0.002	7.326	-0.198	-0.198	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.046	-0.028	9.634	0.128	0.128	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.044	0.040	6.220	0.464	0.464	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	0.009	6.644	0.401	0.401	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.052	-0.035	2.753	-0.005	1.764	0.791	-0.830	-1.729	0.007
173	A	173	ALA	0	0.044	0.017	6.037	-0.195	-0.195	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.014	-0.011	7.127	-0.345	-0.345	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.058	-0.022	8.915	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.713	-0.820	11.536	0.172	0.172	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.003	-0.017	13.948	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.857	-0.892	16.208	0.208	0.208	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.007	-0.003	12.206	0.032	0.032	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.029	-0.022	11.665	0.044	0.044	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	-0.004	5.207	-0.132	-0.045	-0.001	-0.006	-0.081	0.000
182	A	182	TYR	0	-0.052	0.001	11.290	0.068	0.068	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.074	0.026	12.070	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.064	-0.021	12.607	0.043	0.043	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.021	-0.010	7.766	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.009	0.008	6.514	0.274	0.274	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.705	-0.792	2.877	0.447	0.192	2.011	-0.123	-1.632	0.004
188	A	188	ARG	1	0.921	0.960	2.527	-0.632	-1.805	4.174	0.405	-3.407	-0.018
189	A	189	GLN	0	0.020	0.015	2.597	-8.865	-4.557	5.566	-1.704	-8.169	-0.013
190	A	190	THR	0	-0.007	0.000	4.693	-0.257	-0.038	0.005	-0.020	-0.204	0.000
191	A	191	ALA	0	-0.002	-0.008	7.436	-0.598	-0.598	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.003	0.007	5.288	0.652	0.743	-0.001	-0.001	-0.090	0.000
193	A	193	ALA	0	0.027	0.004	10.256	-0.332	-0.332	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.006	0.008	12.871	0.118	0.118	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.006	14.681	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.001	17.339	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.814	-0.903	16.274	-0.288	-0.288	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.018	-0.023	18.883	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.019	-0.007	20.572	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.011	18.898	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.032	23.357	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.034	0.009	26.130	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.001	-0.001	21.379	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.012	0.026	25.106	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.011	26.824	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.017	27.257	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.017	-0.014	25.903	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.003	28.054	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.036	31.363	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.028	0.019	29.371	0.003	0.003	0.000	0.000	0.000	0.000
211	A	210	ALA	0	-0.001	-0.005	31.165	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.006	32.566	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.045	-0.015	33.532	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.035	31.998	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.004	0.012	35.121	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.868	-0.940	33.215	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.972	0.959	36.223	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.056	-0.028	33.309	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.004	34.272	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.006	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.009	-0.011	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.970	0.979	42.939	0.030	0.030	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.078	-0.025	43.283	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.044	0.011	42.617	0.001	0.001	0.000	0.000	0.000	0.000
225	A	224	THR	0	-0.053	-0.015	38.823	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	225	THR	0	0.003	-0.039	41.822	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.056	0.013	35.473	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.006	37.432	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.842	-0.887	38.870	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.017	-0.009	31.845	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.036	0.008	33.733	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.006	0.007	34.209	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.057	-0.029	34.405	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.027	0.014	30.628	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.045	0.014	30.163	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.870	0.950	30.384	0.089	0.089	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.006	29.108	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.048	-0.025	22.674	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.009	-0.012	25.008	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.879	-0.891	24.051	-0.140	-0.140	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.010	0.010	26.890	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.021	-0.014	29.711	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.034	0.003	31.260	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.028	33.676	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.894	-0.942	31.162	0.013	0.013	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.033	0.009	28.324	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.040	-0.020	32.017	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.821	-0.905	35.313	0.011	0.011	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.024	-0.003	29.472	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.059	-0.031	30.413	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.024	33.673	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.022	34.701	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.003	0.007	30.812	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.041	-0.022	35.563	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.006	-0.012	38.394	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.017	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.025	-0.031	36.952	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.007	0.011	40.072	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	-0.002	39.051	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.065	39.455	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.054	0.021	35.153	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.006	-0.003	37.339	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.797	-0.897	39.563	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.025	0.001	34.377	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.031	35.119	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.013	36.193	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.014	36.560	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.001	0.003	29.990	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.851	0.910	33.750	0.058	0.058	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.834	-0.930	35.873	-0.072	-0.072	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.008	0.003	32.208	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.047	-0.017	29.299	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.055	0.003	32.712	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.041	35.716	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.014	0.020	32.241	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.009	0.001	28.959	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.051	-0.027	33.324	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.028	0.016	32.613	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.870	0.955	33.602	0.057	0.057	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.004	29.432	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.027	-0.005	29.644	0.004	0.004	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.009	28.229	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.011	0.004	27.431	0.008	0.008	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.020	0.006	24.646	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.031	-0.004	25.627	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.035	-0.013	21.786	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	286	LEU	0	0.007	0.000	25.449	0.019	0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.782	-0.875	20.339	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.818	19.878	-0.096	-0.096	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.729	-0.831	15.491	0.054	0.054	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.017	19.749	0.041	0.041	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.014	-0.002	21.872	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.001	24.409	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.016	25.278	0.004	0.004	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.724	-0.801	22.167	0.139	0.139	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.038	0.019	25.381	0.006	0.006	0.000	0.000	0.000	0.000
297	A	296	VAL	0	0.030	0.017	28.218	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.865	0.936	22.576	-0.155	-0.155	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.035	-0.032	24.501	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.013	28.919	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.072	-0.037	32.159	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.008	0.011	31.695	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.061	-0.025	29.930	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.016	-0.002	29.725	0.008	0.008	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.029	-0.031	26.431	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.790	-0.859	29.054	0.185	0.185	0.000	0.000	0.000	0.000
307	A	511	HOH	0	-0.026	-0.027	15.340	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	514	HOH	0	-0.002	-0.006	7.559	0.092	0.092	0.000	0.000	0.000	0.000
309	A	519	HOH	0	-0.014	-0.013	20.481	0.005	0.005	0.000	0.000	0.000	0.000
310	A	522	HOH	0	0.004	-0.003	6.396	-0.439	-0.439	0.000	0.000	0.000	0.000
311	A	527	HOH	0	-0.061	-0.048	22.826	0.001	0.001	0.000	0.000	0.000	0.000
312	A	529	HOH	0	-0.007	-0.011	22.792	0.003	0.003	0.000	0.000	0.000	0.000
313	A	531	HOH	0	0.013	-0.004	1.687	-7.651	-15.595	15.444	-4.624	-2.875	0.031
314	A	533	HOH	0	-0.042	-0.050	13.117	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	534	HOH	0	0.000	-0.004	6.696	0.162	0.162	0.000	0.000	0.000	0.000
316	A	536	HOH	0	-0.022	-0.019	14.560	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	538	HOH	0	-0.018	-0.019	20.704	0.013	0.013	0.000	0.000	0.000	0.000
318	A	539	HOH	0	-0.012	-0.019	20.148	0.012	0.012	0.000	0.000	0.000	0.000
319	A	541	HOH	0	-0.030	-0.035	4.888	-0.341	-0.263	0.000	-0.013	-0.065	0.000
320	A	543	HOH	0	-0.017	-0.025	20.731	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	545	HOH	0	-0.026	-0.033	11.271	-0.021	-0.021	0.000	0.000	0.000	0.000
322	A	546	HOH	0	-0.017	-0.020	22.430	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	547	HOH	0	-0.023	-0.043	23.865	0.006	0.006	0.000	0.000	0.000	0.000
324	A	550	HOH	0	-0.022	-0.030	18.070	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	552	HOH	0	0.015	0.000	10.728	-0.011	-0.011	0.000	0.000	0.000	0.000
326	A	556	HOH	0	-0.035	-0.030	7.415	0.121	0.121	0.000	0.000	0.000	0.000
327	A	557	HOH	0	-0.002	-0.002	16.940	0.008	0.008	0.000	0.000	0.000	0.000
328	A	559	HOH	0	-0.011	-0.009	23.541	0.003	0.003	0.000	0.000	0.000	0.000
329	A	567	HOH	0	-0.021	-0.022	2.512	-5.730	-4.405	0.873	-0.862	-1.337	-0.010
330	A	568	HOH	0	-0.005	-0.017	17.866	0.001	0.001	0.000	0.000	0.000	0.000
331	A	569	HOH	0	-0.080	-0.059	21.273	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	572	HOH	0	-0.007	-0.005	24.871	0.001	0.001	0.000	0.000	0.000	0.000
333	A	573	HOH	0	-0.030	-0.027	14.204	0.020	0.020	0.000	0.000	0.000	0.000
334	A	576	HOH	0	0.038	0.016	18.752	-0.006	-0.006	0.000	0.000	0.000	0.000
335	A	577	HOH	0	-0.004	-0.009	20.060	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	580	HOH	0	0.005	0.001	9.561	0.055	0.055	0.000	0.000	0.000	0.000
337	A	583	HOH	0	-0.010	-0.006	21.212	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	584	HOH	0	0.006	0.006	27.413	0.002	0.002	0.000	0.000	0.000	0.000
339	A	585	HOH	0	-0.018	-0.034	4.859	-0.104	-0.104	0.000	0.000	0.000	0.000
340	A	597	HOH	0	0.002	-0.004	22.751	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	604	HOH	0	-0.013	-0.012	16.638	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	606	HOH	0	0.033	0.015	26.202	0.002	0.002	0.000	0.000	0.000	0.000
343	A	609	HOH	0	0.052	0.024	21.314	0.004	0.004	0.000	0.000	0.000	0.000
344	A	612	HOH	0	-0.020	-0.015	19.053	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #345(A:401:5ZN)