FMO DATABASE

FMODB ID: KRYY3

Calculation Name: 7LZZ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (1r,2s)-1-hydroxy-2-((s)-4-methyl-2-(((((1r,4s)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((s)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

ligand 3-letter code: YMS

PDB ID: 7LZZ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

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	342
LigandResidueName	YMV
LigandFragmentNumber	342
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4451946.307226
FMO2-HF: Nuclear repulsion	4327487.98168
FMO2-HF: Total energy	-124458.325546
FMO2-MP2: Total energy	-124808.516649

3D Structure

Snapshot

Ligand structure

YMV

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.
-174.207	-167.700	142.662	-55.608	-93.564	0.131

Interactive mode: IFIE and PIEDA for fragment #342(A:402:YMV )

Summations of interaction energy for fragment #342(A:402:YMV )

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.
-174.207	-167.7	142.662	-55.608	-93.564	-0.131

Interaction energy analysis for fragmet #342(A:402:YMV )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.132 / q_NPA : -0.153

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	3	PHE	0	0.005	0.001	25.459	0.001	0.001	0.000	0.000	0.000	0.000
2	A	4	ARG	1	0.920	0.945	22.017	-0.236	-0.236	0.000	0.000	0.000	0.000
3	A	5	LYS	1	0.888	0.945	17.273	-0.345	-0.345	0.000	0.000	0.000	0.000
4	A	6	MET	0	-0.028	0.000	20.545	0.023	0.023	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.028	0.024	17.704	0.015	0.015	0.000	0.000	0.000	0.000
6	A	8	PHE	0	-0.001	-0.007	19.623	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.002	-0.014	20.318	0.046	0.046	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.014	-0.023	18.278	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.030	0.031	19.736	0.007	0.007	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.900	0.951	21.653	-0.256	-0.256	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.063	0.035	15.766	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.840	-0.898	17.036	0.533	0.533	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.023	0.006	17.772	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	16	CYS	0	-0.040	-0.014	17.192	-0.074	-0.074	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.043	0.024	11.149	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.013	-0.008	13.224	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.025	-0.013	11.011	0.183	0.183	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.000	-0.007	10.312	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.043	0.029	9.963	0.046	0.046	0.000	0.000	0.000	0.000
20	A	22	CYS	0	-0.056	-0.005	10.863	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.004	0.006	11.437	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.005	-0.015	10.886	0.052	0.052	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.049	-0.006	5.741	0.364	0.364	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.005	-0.016	7.307	-0.220	-0.220	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.058	-0.023	4.658	0.610	0.841	-0.001	-0.015	-0.215	0.000
26	A	28	ASN	0	-0.018	-0.013	5.999	-0.228	-0.228	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.002	-0.003	8.465	-0.502	-0.502	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.007	-0.006	11.216	0.183	0.183	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.021	-0.022	14.086	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.003	0.007	17.482	0.055	0.055	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.751	-0.859	20.406	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.824	-0.892	22.718	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.001	-0.001	18.000	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.007	-0.003	13.943	0.051	0.051	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.037	-0.022	13.680	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.025	0.005	9.335	0.216	0.216	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.038	0.021	5.100	0.270	0.270	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.850	0.902	6.326	1.172	1.172	0.000	0.000	0.000	0.000
39	A	41	HIS	0	0.016	-0.009	2.300	-0.572	2.870	4.399	-1.987	-5.854	-0.012
40	A	42	VAL	0	0.006	0.000	4.285	-0.227	-0.031	-0.001	-0.026	-0.170	0.000
41	A	43	ILE	0	-0.062	-0.032	7.089	0.561	0.561	0.000	0.000	0.000	0.000
42	A	44	CYS	0	-0.066	-0.017	4.415	0.198	0.329	0.000	-0.014	-0.117	0.000
43	A	45	THR	0	-0.026	-0.033	6.532	0.046	0.046	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.059	0.008	6.471	-0.318	-0.318	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.953	-0.975	7.089	-0.351	-0.351	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.819	-0.882	6.742	-0.881	-0.881	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.044	-0.023	2.226	-2.386	-1.194	2.231	-0.573	-2.851	0.001
48	A	50	LEU	0	0.017	0.019	3.699	-0.661	-0.362	0.005	-0.029	-0.275	0.000
49	A	51	ASN	0	-0.044	-0.034	6.390	0.136	0.136	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.022	0.044	3.656	0.015	0.200	0.003	-0.029	-0.159	0.000
51	A	53	ASN	0	0.019	0.008	6.947	0.041	0.041	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.005	-0.045	2.943	-0.775	-0.053	0.098	-0.210	-0.611	-0.001
53	A	55	GLU	-1	-0.906	-0.944	9.358	-0.385	-0.385	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.767	-0.876	13.041	-0.396	-0.396	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.047	-0.025	8.209	0.044	0.044	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.024	-0.016	11.927	0.025	0.025	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.009	0.026	13.195	0.063	0.063	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.772	0.878	15.103	0.482	0.482	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.857	0.946	10.960	0.793	0.793	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.025	-0.002	16.180	0.033	0.033	0.000	0.000	0.000	0.000
61	A	63	ASN	0	0.014	0.012	18.029	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	64	HIS	0	0.037	0.038	19.288	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.020	-0.007	16.075	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.024	0.015	11.970	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.008	-0.006	15.384	0.058	0.058	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.017	0.014	14.759	0.006	0.006	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.036	-0.014	15.403	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.058	0.029	15.911	0.059	0.059	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.032	0.019	17.672	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.019	-0.020	18.958	0.014	0.014	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.019	-0.001	21.376	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.015	0.008	18.251	0.039	0.039	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.026	0.017	18.844	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.940	0.984	20.906	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.022	0.018	18.157	0.003	0.003	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.050	-0.041	21.497	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.004	-0.001	21.384	0.010	0.010	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.030	-0.005	15.944	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.018	0.011	16.482	0.033	0.033	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.014	0.030	11.210	-0.126	-0.126	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.006	0.005	13.001	0.086	0.086	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.034	-0.007	11.900	-0.058	-0.058	0.000	0.000	0.000	0.000
83	A	85	CYS	0	-0.006	0.010	6.560	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.012	0.003	7.361	-0.477	-0.477	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.007	-0.003	9.923	0.117	0.117	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.900	0.954	11.916	0.307	0.307	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.002	-0.006	14.338	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.824	0.912	17.362	0.138	0.138	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.002	-0.010	19.433	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.878	-0.942	22.358	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.043	-0.022	24.153	0.015	0.015	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.009	-0.008	23.704	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.009	0.004	20.259	0.015	0.015	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.008	-0.003	23.461	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.804	0.884	21.030	-0.225	-0.225	0.000	0.000	0.000	0.000
96	A	98	THR	0	0.014	0.023	22.673	0.026	0.026	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.039	-0.005	21.905	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.870	0.914	24.798	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.078	-0.059	21.539	0.031	0.031	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.854	0.916	23.021	-0.186	-0.186	0.000	0.000	0.000	0.000
101	A	103	PHE	0	-0.002	-0.002	18.285	0.045	0.045	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.008	-0.008	19.793	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.818	0.891	13.893	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.057	-0.024	16.973	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.036	0.000	19.085	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.007	0.001	18.875	0.045	0.045	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.042	0.015	19.221	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	110	GLN	0	-0.024	0.003	20.212	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.006	-0.025	17.785	0.052	0.052	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.029	-0.012	11.995	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	113	SER	0	0.012	0.008	15.718	0.036	0.036	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.011	0.010	9.159	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.004	0.011	12.589	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.057	0.047	8.905	0.109	0.109	0.000	0.000	0.000	0.000
115	A	117	CYS	0	-0.045	-0.011	8.941	-0.565	-0.565	0.000	0.000	0.000	0.000
116	A	118	TYR	0	0.042	0.018	5.407	0.972	0.972	0.000	0.000	0.000	0.000
117	A	119	ASN	0	-0.010	-0.006	7.985	-0.392	-0.392	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.032	0.015	9.736	-0.274	-0.274	0.000	0.000	0.000	0.000
119	A	121	SER	0	-0.066	-0.025	11.723	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.009	-0.028	12.295	0.232	0.232	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.061	-0.023	11.595	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.022	0.002	13.358	-0.177	-0.177	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.031	-0.018	13.420	0.174	0.174	0.000	0.000	0.000	0.000
124	A	126	TYR	0	0.001	-0.002	7.862	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.007	0.008	14.447	0.133	0.133	0.000	0.000	0.000	0.000
126	A	128	CYS	0	-0.019	-0.001	11.717	0.128	0.128	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.040	0.022	14.316	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.012	0.031	13.034	0.114	0.114	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.700	0.818	14.079	-0.405	-0.405	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.042	0.025	16.523	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.033	0.014	12.977	0.044	0.044	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.027	-0.001	13.696	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.023	0.014	9.953	0.023	0.023	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.007	-0.004	8.334	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.870	0.944	8.977	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.023	0.015	7.600	-0.149	-0.149	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.032	-0.021	6.446	-1.050	-1.050	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.019	-0.010	2.681	-2.305	-0.778	1.168	-0.878	-1.817	0.010
139	A	141	LEU	0	0.052	0.036	2.899	-6.595	-4.611	0.392	-0.787	-1.589	-0.003
140	A	142	ASN	0	0.039	0.009	2.170	-2.227	2.359	5.589	-3.440	-6.735	-0.016
141	A	143	GLY	0	0.045	0.026	1.968	-3.361	-6.711	6.182	0.201	-3.033	0.020
142	A	144	SER	0	0.009	0.007	3.177	-3.853	-2.451	0.147	-0.303	-1.246	0.004
143	A	145	CYM	-1	-0.730	-0.735	1.880	-36.740	-59.593	53.146	-20.021	-10.271	-0.118
144	A	146	GLY	0	0.013	-0.008	3.450	1.517	1.764	0.010	-0.061	-0.196	-0.001
145	A	147	SER	0	-0.057	-0.028	6.602	0.117	0.117	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.007	-0.014	8.654	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	149	GLY	0	-0.015	-0.014	11.803	0.206	0.206	0.000	0.000	0.000	0.000
148	A	150	PHE	0	-0.049	-0.039	13.640	-0.188	-0.188	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.039	0.012	17.407	0.043	0.043	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.036	-0.014	20.704	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.793	-0.881	23.883	0.194	0.194	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.006	-0.001	27.329	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.832	-0.914	28.602	0.162	0.162	0.000	0.000	0.000	0.000
154	A	156	CYS	0	-0.025	-0.007	25.749	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.001	0.009	20.080	0.019	0.019	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.006	0.004	21.928	-0.047	-0.047	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.051	0.018	16.360	0.062	0.062	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.022	0.016	15.440	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.011	0.020	6.721	-0.629	-0.629	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.033	0.030	8.642	-0.132	-0.132	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.014	0.007	1.787	-18.177	-21.322	9.833	-3.391	-3.297	0.045
162	A	164	HIS	1	0.779	0.888	3.281	-0.489	0.253	0.026	-0.163	-0.605	0.001
163	A	165	MET	0	0.031	0.020	2.128	-20.294	-13.739	8.141	-5.020	-9.676	-0.007
164	A	166	GLU	-1	-0.824	-0.893	1.845	-32.181	-32.815	20.088	-7.112	-12.342	-0.027
165	A	167	LEU	0	0.007	0.001	2.436	-9.847	-6.273	3.005	-2.387	-4.193	-0.031
166	A	168	PRO	0	0.002	-0.011	2.523	-6.025	-2.353	6.326	-3.553	-6.446	0.024
167	A	169	THR	0	-0.055	-0.033	3.469	-0.441	-2.162	-0.013	2.831	-1.096	-0.001
168	A	170	GLY	0	0.017	0.021	4.963	0.136	0.136	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.068	-0.015	6.245	0.295	0.295	0.000	0.000	0.000	0.000
170	A	172	HIS	0	-0.016	-0.025	2.878	0.993	2.628	0.099	-0.605	-1.129	0.003
171	A	173	ALA	0	0.035	0.011	6.170	-1.188	-1.188	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.021	-0.004	6.532	0.517	0.517	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.051	-0.015	7.749	-0.221	-0.221	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.729	-0.842	10.225	0.104	0.104	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.003	-0.015	12.467	-0.138	-0.138	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.934	-0.944	14.552	-0.170	-0.170	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.014	0.010	10.605	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.020	-0.020	10.378	-0.143	-0.143	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.040	-0.003	4.158	-0.174	-0.017	0.000	-0.022	-0.135	0.000
180	A	182	TYR	0	-0.067	-0.013	10.323	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.041	0.013	11.318	0.072	0.072	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.061	-0.020	11.421	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.014	0.000	7.347	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.029	0.025	6.431	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.706	-0.788	2.274	-2.074	-2.121	2.300	-0.612	-1.641	0.004
186	A	188	ARG	1	0.899	0.951	2.735	-0.451	-0.339	0.667	0.925	-1.705	-0.009
187	A	189	GLN	0	0.045	0.048	1.831	-21.384	-20.022	17.755	-7.112	-12.006	-0.017
188	A	190	THR	0	-0.013	-0.018	3.460	-0.786	0.331	0.070	-0.114	-1.073	-0.001
189	A	191	ALA	0	-0.005	-0.001	2.450	-3.430	-0.633	0.976	-1.270	-2.503	0.001
190	A	192	GLN	0	-0.011	-0.008	3.371	-0.367	-0.168	0.015	0.242	-0.455	0.000
191	A	193	ALA	0	0.018	0.007	5.965	0.152	0.152	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.071	0.037	8.829	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.004	0.014	10.942	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.007	-0.014	13.908	0.008	0.008	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.773	-0.872	14.947	0.233	0.233	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.009	-0.002	16.802	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	199	THR	0	-0.031	-0.019	20.172	0.024	0.024	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.032	-0.003	19.208	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.021	-0.031	23.634	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.015	-0.002	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	203	ASN	0	0.018	-0.002	21.818	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.010	0.017	24.883	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.011	-0.008	26.837	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.033	0.025	27.534	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.003	0.004	25.932	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.002	-0.003	28.183	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	TYR	0	-0.006	-0.027	31.218	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.045	0.026	29.505	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.010	0.001	30.746	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.016	0.006	32.261	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.021	-0.014	33.806	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.096	-0.053	32.297	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.026	-0.005	34.912	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.855	-0.929	32.610	0.068	0.068	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.897	0.917	35.589	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	218	TRP	0	-0.056	-0.031	32.416	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	219	PHE	0	0.021	0.005	33.799	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.008	0.023	36.764	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.004	0.003	38.865	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.852	0.915	41.911	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.007	0.005	40.893	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.068	0.009	42.166	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.044	-0.018	37.913	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	226	THR	0	0.013	-0.016	40.840	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.075	0.031	35.809	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	ASN	0	-0.002	-0.009	36.683	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.820	-0.882	37.059	0.031	0.031	0.000	0.000	0.000	0.000
228	A	230	PHE	0	-0.056	-0.032	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	231	ASN	0	0.047	0.016	32.530	0.005	0.005	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.004	0.015	32.128	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.036	-0.019	31.420	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	234	ALA	0	0.005	-0.002	29.225	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	MET	0	0.027	0.008	27.681	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	LYS	1	0.874	0.955	26.815	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.003	-0.007	25.346	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	238	ASN	0	-0.026	-0.005	21.516	0.006	0.006	0.000	0.000	0.000	0.000
237	A	239	TYR	0	0.018	0.014	23.006	0.010	0.010	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.850	-0.895	23.475	0.154	0.154	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.043	-0.010	26.175	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.010	0.001	29.736	0.008	0.008	0.000	0.000	0.000	0.000
241	A	243	THR	0	-0.002	-0.038	31.763	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	244	GLN	0	0.009	-0.023	34.346	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	ASP	-1	-0.813	-0.884	32.877	0.075	0.075	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.021	0.015	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.037	-0.013	32.480	0.004	0.004	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.833	-0.919	35.779	0.071	0.071	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.058	-0.022	29.955	0.004	0.004	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.055	-0.032	30.782	0.006	0.006	0.000	0.000	0.000	0.000
249	A	251	GLY	0	0.023	0.025	34.053	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	252	PRO	0	-0.001	-0.011	35.318	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.041	0.030	31.120	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.055	-0.035	35.860	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.037	-0.027	38.582	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.034	-0.007	36.268	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.056	-0.050	36.988	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.003	0.012	40.100	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.035	-0.005	38.632	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.058	0.057	39.837	0.005	0.005	0.000	0.000	0.000	0.000
259	A	261	VAL	0	0.080	0.035	35.619	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.010	-0.015	37.491	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.799	-0.889	39.679	0.047	0.047	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.029	0.004	34.354	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	265	CYS	0	-0.062	-0.035	35.015	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	ALA	0	-0.018	0.003	35.740	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	SER	0	-0.004	-0.012	36.277	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	268	LEU	0	0.004	0.012	29.385	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	269	LYS	1	0.935	0.969	32.186	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.864	-0.941	33.364	0.026	0.026	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.007	0.003	30.889	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	272	LEU	0	-0.049	-0.021	27.153	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.128	-0.062	29.458	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	274	ASN	0	-0.085	-0.048	32.120	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.012	0.023	29.256	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	276	MET	0	0.003	0.000	28.378	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.054	-0.027	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.024	0.009	30.501	0.001	0.001	0.000	0.000	0.000	0.000
277	A	279	ARG	1	0.886	0.970	31.527	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.014	-0.005	28.866	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	281	ILE	0	-0.029	-0.001	28.805	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.014	0.000	27.746	0.007	0.007	0.000	0.000	0.000	0.000
281	A	283	GLY	0	-0.019	0.003	26.851	0.011	0.011	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.006	0.007	23.839	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.025	-0.008	24.681	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	286	LEU	0	-0.034	-0.016	20.376	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.004	-0.004	24.384	0.015	0.015	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.776	-0.871	20.294	0.262	0.262	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.726	-0.819	19.910	0.211	0.211	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.807	-0.899	15.657	0.545	0.545	0.000	0.000	0.000	0.000
289	A	291	PHE	0	-0.040	-0.017	19.964	0.042	0.042	0.000	0.000	0.000	0.000
290	A	292	THR	0	-0.035	-0.022	22.383	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	293	PRO	0	0.040	0.001	24.851	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	PHE	0	0.002	0.012	25.579	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.740	-0.823	22.753	0.326	0.326	0.000	0.000	0.000	0.000
294	A	296	VAL	0	-0.003	0.000	25.910	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	VAL	0	0.011	0.000	28.564	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	298	ARG	1	0.822	0.914	23.258	-0.295	-0.295	0.000	0.000	0.000	0.000
297	A	299	GLN	0	-0.009	-0.012	24.895	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	300	CYS	0	-0.097	-0.043	29.202	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	301	SER	-1	-0.960	-0.965	32.601	0.135	0.135	0.000	0.000	0.000	0.000
300	A	506	HOH	0	-0.059	-0.055	21.851	0.004	0.004	0.000	0.000	0.000	0.000
301	A	507	HOH	0	-0.019	-0.020	5.790	-0.434	-0.434	0.000	0.000	0.000	0.000
302	A	509	HOH	0	-0.061	-0.054	13.467	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	510	HOH	0	-0.019	-0.017	20.805	0.005	0.005	0.000	0.000	0.000	0.000
304	A	513	HOH	0	-0.007	-0.012	19.596	0.010	0.010	0.000	0.000	0.000	0.000
305	A	514	HOH	0	-0.007	-0.026	11.785	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	516	HOH	0	-0.023	-0.027	13.278	0.037	0.037	0.000	0.000	0.000	0.000
307	A	518	HOH	0	-0.003	-0.011	23.099	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	523	HOH	0	0.018	-0.005	24.991	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	525	HOH	0	-0.043	-0.033	21.113	0.004	0.004	0.000	0.000	0.000	0.000
310	A	526	HOH	0	0.017	-0.008	23.177	0.000	0.000	0.000	0.000	0.000	0.000
311	A	527	HOH	0	0.000	-0.011	16.768	0.006	0.006	0.000	0.000	0.000	0.000
312	A	530	HOH	0	0.001	-0.009	8.349	0.007	0.007	0.000	0.000	0.000	0.000
313	A	532	HOH	0	-0.019	-0.039	24.143	0.012	0.012	0.000	0.000	0.000	0.000
314	A	534	HOH	0	-0.023	-0.023	22.681	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	535	HOH	0	-0.031	-0.041	13.371	0.051	0.051	0.000	0.000	0.000	0.000
316	A	536	HOH	0	-0.029	-0.026	18.269	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	537	HOH	0	-0.032	-0.043	3.307	0.176	0.367	0.006	-0.073	-0.123	0.000
318	A	543	HOH	0	-0.016	-0.012	21.519	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	544	HOH	0	-0.019	-0.024	17.086	-0.022	-0.022	0.000	0.000	0.000	0.000
320	A	548	HOH	0	-0.013	-0.022	16.237	0.005	0.005	0.000	0.000	0.000	0.000
321	A	549	HOH	0	-0.028	-0.034	12.600	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	557	HOH	0	-0.043	-0.041	11.805	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	559	HOH	0	-0.026	-0.033	10.311	0.104	0.104	0.000	0.000	0.000	0.000
324	A	561	HOH	0	-0.004	-0.010	15.012	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	566	HOH	0	-0.043	-0.034	43.720	0.000	0.000	0.000	0.000	0.000	0.000
326	A	567	HOH	0	-0.014	-0.015	9.708	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	568	HOH	0	0.029	0.017	16.118	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	575	HOH	0	0.003	-0.001	26.702	0.001	0.001	0.000	0.000	0.000	0.000
329	A	578	HOH	0	0.013	0.006	14.836	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	579	HOH	0	-0.008	-0.025	18.596	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	581	HOH	0	0.003	-0.009	9.775	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	586	HOH	0	-0.014	-0.015	21.508	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	592	HOH	0	-0.014	-0.026	26.336	0.000	0.000	0.000	0.000	0.000	0.000
334	A	594	HOH	0	0.035	0.021	23.450	0.010	0.010	0.000	0.000	0.000	0.000
335	A	598	HOH	0	0.023	0.016	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	601	HOH	0	-0.002	-0.043	6.380	0.065	0.065	0.000	0.000	0.000	0.000
337	A	603	HOH	0	0.035	0.016	22.931	0.010	0.010	0.000	0.000	0.000	0.000
338	A	608	HOH	0	0.036	0.020	41.526	0.001	0.001	0.000	0.000	0.000	0.000
339	A	613	HOH	0	-0.019	-0.024	16.877	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	619	HOH	0	-0.024	-0.018	16.377	0.011	0.011	0.000	0.000	0.000	0.000
341	A	625	HOH	0	0.001	-0.003	24.039	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #342(A:402:YMV )