FMO DATABASE

FMODB ID: KRNJ3

Calculation Name: 7M8N-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YSP

PDB ID: 7M8N

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4452994.443743
FMO2-HF: Nuclear repulsion	4328264.339425
FMO2-HF: Total energy	-124730.104318
FMO2-MP2: Total energy	-125080.115518

3D Structure

Snapshot

Ligand structure

YSP

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.
-148.281	-112.348	96.937	-36.959	-95.913	-0.096

Interactive mode: IFIE and PIEDA for fragment #334(A:401:YSP )

Summations of interaction energy for fragment #334(A:401:YSP )

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.
-148.281	-112.348	96.937	-36.959	-95.913	0.096

Interaction energy analysis for fragmet #334(A:401:YSP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.094 / q_NPA : 0.055

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	0.055	0.026	34.191	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.052	-0.019	30.686	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.036	0.002	25.172	0.012	0.012	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.910	0.952	22.464	-0.132	-0.132	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.903	0.940	16.845	-0.327	-0.327	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	0.008	20.044	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.015	17.735	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.032	-0.025	19.694	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	-0.009	20.308	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.022	18.001	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.031	19.723	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.907	0.954	21.705	-0.430	-0.430	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.028	15.631	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.805	-0.887	16.999	0.592	0.592	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.085	-0.029	17.445	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.023	17.375	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.020	0.049	12.719	0.183	0.183	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.004	11.919	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.054	0.035	7.678	0.241	0.241	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.031	-0.029	7.602	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.023	6.601	0.181	0.181	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.059	-0.016	6.666	-0.338	-0.338	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.021	0.014	7.090	-0.178	-0.178	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.029	-0.031	5.728	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.040	0.008	2.499	-1.892	-0.422	2.786	-1.265	-2.991	0.013
26	A	26	THR	0	0.018	-0.010	1.974	-5.880	-7.705	6.073	-1.729	-2.519	0.020
27	A	27	LEU	0	-0.061	-0.021	2.027	-12.845	-10.769	4.754	-2.830	-4.000	-0.032
28	A	28	ASN	0	-0.023	-0.009	3.964	-1.007	-0.729	0.001	-0.069	-0.210	0.000
29	A	29	GLY	0	0.018	-0.002	7.534	0.098	0.098	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.016	0.002	10.621	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.024	14.118	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.014	0.006	16.884	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.802	-0.895	20.263	0.485	0.485	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.863	-0.915	21.825	0.389	0.389	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	-0.005	17.952	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.005	12.769	0.043	0.043	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.008	-0.004	14.209	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.030	0.007	8.796	0.054	0.054	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.029	6.032	-0.167	-0.167	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.895	6.800	-2.286	-2.286	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.059	-0.043	2.814	-8.317	-4.351	2.553	-1.294	-5.225	-0.001
42	A	42	VAL	0	0.035	0.013	5.421	-2.367	-2.145	-0.001	-0.010	-0.211	0.000
43	A	43	ILE	0	-0.091	-0.048	6.800	0.069	0.069	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.042	-0.007	5.235	0.566	0.746	-0.001	-0.007	-0.172	0.000
45	A	45	THR	0	-0.018	-0.032	5.592	-1.471	-1.471	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.017	-0.022	6.044	-0.886	-0.886	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.936	-0.959	6.847	-0.434	-0.434	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.839	-0.885	8.469	-0.896	-0.896	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.004	-0.005	2.955	-1.998	-0.702	3.048	-0.634	-3.710	0.004
50	A	50	LEU	0	0.013	0.009	5.185	1.273	1.444	-0.001	-0.006	-0.165	0.000
51	A	51	ASN	0	-0.029	-0.022	7.466	0.401	0.401	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.039	0.060	5.292	-0.383	-0.300	-0.001	-0.004	-0.078	0.000
53	A	53	ASN	0	0.023	0.003	8.628	0.140	0.140	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.051	-0.019	3.847	-0.905	-0.484	0.016	-0.103	-0.334	0.000
55	A	55	GLU	-1	-0.888	-0.955	10.561	0.595	0.595	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.835	-0.883	14.193	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.008	-0.005	9.486	-0.059	-0.059	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.035	-0.027	13.004	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.036	-0.012	14.453	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.789	0.873	16.221	0.097	0.097	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.862	0.957	10.935	0.570	0.570	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.002	-0.021	16.752	0.064	0.064	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.010	16.725	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.029	16.693	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.031	-0.010	13.564	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	0.001	11.268	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.005	11.271	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.011	11.230	0.089	0.089	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.022	-0.016	12.355	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.049	0.024	13.339	0.088	0.088	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.010	15.331	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.024	16.184	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	0.000	18.555	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.026	0.017	15.232	0.068	0.068	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	0.000	16.625	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.868	0.915	17.666	-0.187	-0.187	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.021	15.464	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.077	-0.049	18.912	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.000	-0.014	20.330	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.871	0.939	16.835	-0.202	-0.202	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.031	-0.002	17.506	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.016	0.030	11.592	0.056	0.056	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.022	0.003	13.920	-0.100	-0.100	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.020	-0.005	12.847	0.066	0.066	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.007	7.340	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.007	8.471	0.233	0.233	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.045	-0.021	11.124	-0.185	-0.185	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.914	0.950	12.829	-0.622	-0.622	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	-0.011	12.312	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.896	0.948	16.690	-0.305	-0.305	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.009	17.398	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.844	-0.917	20.432	0.231	0.231	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.009	0.000	22.389	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.021	0.000	22.170	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.044	-0.030	19.610	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.009	0.011	22.477	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.913	0.963	20.660	-0.431	-0.431	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.016	22.716	0.054	0.054	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	0.002	22.196	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.957	0.968	25.252	-0.455	-0.455	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.038	-0.033	21.839	0.046	0.046	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.931	0.959	22.840	-0.574	-0.574	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.045	0.029	19.136	0.061	0.061	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.013	19.941	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.901	14.806	-1.112	-1.112	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.034	-0.018	16.335	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.033	0.006	19.367	0.052	0.052	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.014	-0.005	17.132	0.024	0.024	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.007	-0.002	19.067	-0.073	-0.073	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.009	0.001	20.017	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.037	17.951	0.085	0.085	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.009	12.022	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.014	15.859	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.012	9.315	0.153	0.153	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.008	12.568	-0.235	-0.235	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.043	0.044	8.384	0.329	0.329	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	-0.010	8.998	-0.647	-0.647	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.021	-0.004	6.074	0.924	0.924	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.019	6.595	-0.407	-0.407	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.014	0.007	8.172	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.022	10.535	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.010	11.963	0.159	0.159	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.067	-0.031	11.064	-0.188	-0.188	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.005	12.923	-0.197	-0.197	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.014	13.086	0.207	0.207	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.010	-0.005	7.434	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.005	-0.007	14.223	0.193	0.193	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	-0.002	11.466	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.045	0.027	14.161	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	0.019	13.379	0.133	0.133	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.731	0.822	13.708	-0.703	-0.703	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.056	0.029	15.832	0.085	0.085	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.041	0.005	12.059	0.119	0.119	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.008	-0.005	11.653	0.082	0.082	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.010	8.301	0.214	0.214	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	0.000	8.763	-0.174	-0.174	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.929	8.930	-0.234	-0.234	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.013	7.134	-0.090	-0.090	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.007	-0.006	6.158	-0.877	-0.877	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.009	2.653	-0.723	0.890	1.373	-0.830	-2.157	0.009
141	A	141	LEU	0	0.077	0.051	2.426	-8.901	-7.082	2.237	-1.377	-2.679	-0.012
142	A	142	ASN	0	0.043	0.006	2.292	-4.178	1.121	2.867	-2.289	-5.877	-0.010
143	A	143	GLY	0	0.027	0.022	2.253	-2.424	-1.131	3.894	-1.931	-3.256	0.020
144	A	144	SER	0	0.016	0.013	3.045	0.461	0.874	0.360	1.196	-1.968	0.004
145	A	145	CYS	0	-0.035	0.005	1.916	-10.158	-15.527	20.093	-6.021	-8.703	0.038
146	A	146	GLY	0	0.034	0.000	4.398	-1.619	-1.446	0.001	-0.051	-0.122	0.000
147	A	147	SER	0	-0.059	-0.024	6.951	-1.027	-1.027	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.017	-0.023	8.773	0.208	0.208	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.016	-0.020	11.440	-0.080	-0.080	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.042	-0.046	13.568	-0.070	-0.070	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.056	0.033	17.307	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.031	20.824	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.821	-0.902	23.797	0.465	0.465	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.031	-0.018	26.861	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.936	-0.971	28.082	0.377	0.377	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.050	-0.017	25.207	0.008	0.008	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	0.002	19.857	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.044	-0.030	21.409	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.054	0.015	16.037	0.034	0.034	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.007	0.017	15.639	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.005	0.028	7.051	-0.287	-0.287	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.010	0.024	8.987	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.004	-0.004	1.966	-13.475	-15.642	10.019	-3.360	-4.492	0.035
164	A	164	HIS	0	-0.012	-0.009	4.742	-0.317	0.102	0.000	-0.027	-0.392	0.000
165	A	165	MET	0	-0.008	0.002	2.385	-9.594	-4.085	8.672	-3.929	-10.252	0.022
166	A	166	GLU	-1	-0.839	-0.906	1.915	-26.419	-25.720	12.259	-2.987	-9.971	-0.004
167	A	167	LEU	0	-0.019	-0.008	2.422	-9.691	-5.874	2.461	-1.961	-4.318	-0.019
168	A	168	PRO	0	0.015	-0.002	2.812	-4.109	-2.181	4.148	-1.170	-4.906	0.015
169	A	169	THR	0	-0.032	-0.023	5.508	-0.833	-0.699	-0.001	-0.014	-0.119	0.000
170	A	170	GLY	0	0.023	0.023	6.318	-0.225	-0.225	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.047	-0.008	6.608	-0.238	-0.238	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.048	-0.037	3.040	1.523	2.669	0.060	-0.298	-0.907	0.001
173	A	173	ALA	0	0.047	0.020	5.441	-1.166	-1.166	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.037	0.006	6.769	1.471	1.471	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.003	8.883	-0.398	-0.398	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.720	-0.844	11.531	1.276	1.276	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.030	-0.028	13.763	0.125	0.125	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.926	-0.947	15.890	0.686	0.686	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	-0.001	11.712	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.010	-0.017	11.280	0.093	0.093	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.083	0.025	5.272	-0.135	0.004	-0.001	-0.006	-0.133	0.000
182	A	182	TYR	0	-0.076	-0.023	11.295	-0.405	-0.405	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.049	0.017	10.517	0.159	0.159	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.051	-0.026	9.087	0.047	0.047	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.022	-0.006	5.326	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.017	0.008	5.506	0.018	0.018	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.713	-0.789	2.896	2.325	2.504	1.742	-0.313	-1.609	0.003
188	A	188	ARG	1	0.925	0.963	3.415	-2.260	-2.291	1.141	0.687	-1.797	-0.006
189	A	189	GLN	0	0.010	0.020	2.651	-9.778	-3.420	2.694	-2.428	-6.624	0.012
190	A	190	THR	0	-0.048	-0.037	3.648	-3.185	-1.927	0.064	-0.175	-1.147	0.002
191	A	191	ALA	0	0.011	-0.001	2.477	-3.035	-1.648	2.019	-1.040	-2.366	-0.012
192	A	192	GLN	0	0.040	0.016	2.456	-1.295	0.122	1.609	-0.673	-2.354	-0.006
193	A	193	ALA	0	-0.016	0.001	4.979	0.006	0.073	-0.001	-0.001	-0.064	0.000
194	A	194	ALA	0	0.020	0.017	7.372	0.035	0.035	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.002	9.196	-0.093	-0.093	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.015	-0.006	12.907	0.016	0.016	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.891	14.262	0.517	0.517	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.046	15.949	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.032	-0.016	19.356	0.034	0.034	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.007	-0.005	18.667	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.006	-0.028	22.978	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.006	25.983	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.006	-0.015	21.416	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.020	24.668	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	-0.013	26.534	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.017	27.352	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.025	0.013	25.903	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	0.001	28.101	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.032	31.238	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.013	29.431	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.023	-0.011	31.201	-0.013	-0.013	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.012	32.638	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.028	-0.004	33.662	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.042	-0.027	31.485	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.030	-0.008	35.276	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.903	-0.961	34.783	0.073	0.073	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.973	0.966	36.682	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.077	-0.031	32.986	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.036	0.013	34.510	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.025	0.017	36.994	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.024	-0.030	39.260	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.934	0.961	42.021	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.078	-0.034	42.427	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.006	41.960	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.033	37.305	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.013	0.007	39.336	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.038	33.177	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.024	-0.014	34.574	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.731	-0.808	34.728	0.137	0.137	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.004	0.001	30.426	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.041	0.015	30.501	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	-0.008	30.360	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.064	-0.031	31.624	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.057	0.026	29.025	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.003	0.005	26.208	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.877	0.951	26.054	-0.129	-0.129	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.018	-0.010	26.755	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.012	21.370	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.024	-0.002	22.483	0.028	0.028	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.885	20.843	0.441	0.441	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.012	-0.001	23.896	-0.027	-0.027	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.004	26.682	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.003	27.906	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.025	30.686	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.914	30.093	0.329	0.329	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.004	0.005	26.068	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.012	31.040	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.839	-0.915	34.666	0.236	0.236	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.022	29.629	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.006	-0.001	30.545	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.003	0.017	33.918	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.023	35.362	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.054	0.033	31.026	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.066	-0.042	35.729	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.015	38.353	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.035	-0.011	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.032	-0.034	36.852	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.021	0.004	40.071	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.052	-0.011	38.682	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.058	39.406	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.032	35.084	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.000	-0.012	36.924	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.754	-0.836	38.963	0.126	0.126	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.003	0.018	34.031	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.070	-0.028	34.502	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.004	35.574	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.006	0.001	36.031	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.039	0.015	29.233	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.843	0.903	32.945	-0.138	-0.138	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.843	-0.875	34.890	0.071	0.071	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.022	0.012	31.468	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.006	28.331	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.066	0.003	31.712	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.019	-0.009	34.905	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.034	0.031	31.248	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.008	-0.014	28.216	0.006	0.006	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.077	-0.042	32.568	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.003	33.267	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.900	0.973	33.731	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.035	-0.025	29.110	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.036	0.018	29.227	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.002	0.004	27.952	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.008	0.004	27.008	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.008	0.002	24.227	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.030	0.000	25.418	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.021	21.307	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.013	0.004	24.920	0.010	0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.865	20.281	0.294	0.294	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.819	19.474	0.397	0.397	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.776	-0.877	15.402	0.699	0.699	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.038	-0.009	19.748	0.032	0.032	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.036	0.028	22.317	-0.035	-0.035	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.027	-0.015	24.812	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.034	-0.002	26.066	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.721	-0.831	22.558	0.494	0.494	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.024	-0.013	25.964	-0.021	-0.021	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.007	-0.004	28.601	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.865	0.950	22.251	-0.466	-0.466	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.046	-0.027	24.671	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.041	-0.022	29.110	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.976	-0.964	32.228	0.195	0.195	0.000	0.000	0.000	0.000
302	A	508	HOH	0	-0.002	-0.002	20.787	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	510	HOH	0	-0.011	-0.004	7.047	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	511	HOH	0	-0.046	-0.038	39.630	0.003	0.003	0.000	0.000	0.000	0.000
305	A	514	HOH	0	-0.008	-0.015	4.088	-0.115	-0.066	0.000	-0.005	-0.044	0.000
306	A	518	HOH	0	-0.028	-0.039	43.266	0.002	0.002	0.000	0.000	0.000	0.000
307	A	519	HOH	0	-0.022	-0.021	10.038	-0.058	-0.058	0.000	0.000	0.000	0.000
308	A	532	HOH	0	-0.037	-0.027	11.091	0.045	0.045	0.000	0.000	0.000	0.000
309	A	533	HOH	0	0.008	-0.002	34.919	0.002	0.002	0.000	0.000	0.000	0.000
310	A	535	HOH	0	-0.039	-0.053	11.727	0.036	0.036	0.000	0.000	0.000	0.000
311	A	538	HOH	0	-0.017	-0.014	31.463	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	541	HOH	0	-0.032	-0.027	40.039	0.003	0.003	0.000	0.000	0.000	0.000
313	A	542	HOH	0	-0.022	-0.028	17.733	0.031	0.031	0.000	0.000	0.000	0.000
314	A	543	HOH	0	-0.056	-0.048	21.865	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	547	HOH	0	-0.013	-0.018	32.832	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	548	HOH	0	-0.035	-0.030	40.814	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	549	HOH	0	-0.034	-0.024	21.243	-0.024	-0.024	0.000	0.000	0.000	0.000
318	A	550	HOH	0	-0.047	-0.048	13.186	0.030	0.030	0.000	0.000	0.000	0.000
319	A	551	HOH	0	-0.019	-0.041	23.868	0.012	0.012	0.000	0.000	0.000	0.000
320	A	552	HOH	0	0.007	-0.001	39.355	0.002	0.002	0.000	0.000	0.000	0.000
321	A	556	HOH	0	-0.013	-0.009	39.690	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	559	HOH	0	-0.042	-0.042	5.163	-0.327	-0.281	0.000	-0.005	-0.041	0.000
323	A	561	HOH	0	-0.016	-0.024	9.750	0.205	0.205	0.000	0.000	0.000	0.000
324	A	563	HOH	0	0.014	0.002	38.900	0.001	0.001	0.000	0.000	0.000	0.000
325	A	564	HOH	0	-0.030	-0.035	20.507	0.001	0.001	0.000	0.000	0.000	0.000
326	A	567	HOH	0	-0.015	-0.017	33.998	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	575	HOH	0	-0.052	-0.038	29.845	0.003	0.003	0.000	0.000	0.000	0.000
328	A	583	HOH	0	-0.020	-0.030	40.876	0.002	0.002	0.000	0.000	0.000	0.000
329	A	584	HOH	0	-0.023	-0.027	9.041	-0.061	-0.061	0.000	0.000	0.000	0.000
330	A	600	HOH	0	0.003	-0.001	40.083	0.002	0.002	0.000	0.000	0.000	0.000
331	A	604	HOH	0	-0.040	-0.038	37.996	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	607	HOH	0	0.006	-0.037	6.956	-0.064	-0.064	0.000	0.000	0.000	0.000
333	A	616	HOH	0	-0.003	-0.010	26.197	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #334(A:401:YSP )