FMO DATABASE

FMODB ID: 4N75N

Calculation Name: 7M8M-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2h-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YSG

PDB ID: 7M8M

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	338
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4455955.266175
FMO2-HF: Nuclear repulsion	4331112.101665
FMO2-HF: Total energy	-124843.16451
FMO2-MP2: Total energy	-125193.364672

3D Structure

Snapshot

Ligand structure

YSG

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.
-126.211	-94.479	85.538	-32.372	-84.901	-0.071

Interactive mode: IFIE and PIEDA for fragment #338(A:401:YSG )

Summations of interaction energy for fragment #338(A:401:YSG )

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.
-126.211	-94.479	85.538	-32.372	-84.901	0.071

Interaction energy analysis for fragmet #338(A:401:YSG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.053

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	0.026	0.015	33.830	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.016	30.235	0.001	0.001	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.032	0.000	25.259	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.861	0.911	20.908	-0.193	-0.193	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.951	16.899	-0.307	-0.307	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.012	0.027	20.147	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.042	0.024	17.607	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	-0.011	19.566	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.005	20.209	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.028	-0.004	17.938	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.031	19.606	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.896	0.936	21.521	-0.459	-0.459	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.014	15.738	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.827	-0.893	16.885	0.660	0.660	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.099	-0.040	17.196	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.026	-0.012	17.321	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.039	0.008	11.136	0.049	0.049	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.006	11.857	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.042	0.026	7.619	0.221	0.221	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.018	7.654	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.035	0.020	6.574	0.347	0.347	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.012	0.000	6.523	-0.361	-0.361	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.010	6.964	-0.167	-0.167	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.022	5.463	0.067	0.067	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.044	0.004	2.348	-2.190	-0.986	3.138	-1.284	-3.058	0.014
26	A	26	THR	0	0.010	-0.010	2.129	-5.189	-5.709	3.402	-0.858	-2.024	0.014
27	A	27	LEU	0	-0.041	-0.016	2.321	-9.336	-5.998	2.501	-2.127	-3.711	-0.021
28	A	28	ASN	0	-0.043	-0.027	3.909	-1.041	-0.743	0.002	-0.058	-0.242	0.000
29	A	29	GLY	0	0.026	0.003	7.343	0.113	0.113	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.003	10.527	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.025	-0.023	14.005	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.003	16.782	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.796	-0.897	20.094	0.532	0.532	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.834	-0.896	21.661	0.451	0.451	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.006	17.935	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.004	12.803	0.039	0.039	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.007	0.000	14.152	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.027	0.009	8.729	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.035	0.020	6.059	-0.152	-0.152	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.854	0.902	6.829	-2.413	-2.413	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.035	2.727	-8.008	-4.724	3.900	-1.427	-5.757	-0.002
42	A	42	VAL	0	0.017	0.005	5.381	-2.029	-2.029	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.074	-0.043	6.746	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.043	-0.006	5.180	0.405	0.556	-0.001	-0.006	-0.145	0.000
45	A	45	THR	0	-0.036	-0.048	6.488	-0.934	-0.934	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.006	7.646	-0.484	-0.484	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.951	-0.976	8.467	-0.641	-0.641	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.846	-0.883	8.832	-0.523	-0.523	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.014	0.004	2.840	-1.451	-0.244	1.989	-0.522	-2.674	0.001
50	A	50	LEU	0	-0.016	-0.002	5.315	1.297	1.297	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.013	-0.030	7.458	0.402	0.402	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.055	5.521	-0.289	-0.242	-0.001	-0.002	-0.045	0.000
53	A	53	ASN	0	0.022	0.011	8.851	0.222	0.222	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.050	-0.017	4.020	-0.720	-0.397	0.006	-0.068	-0.260	0.000
55	A	55	GLU	-1	-0.889	-0.953	10.765	0.694	0.694	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.903	14.413	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.004	-0.009	9.785	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.039	-0.021	13.378	-0.067	-0.067	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.036	-0.009	14.800	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.798	0.874	16.613	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.885	0.967	10.613	0.322	0.322	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.019	-0.018	16.936	0.040	0.040	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.024	-0.009	16.888	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.021	0.008	16.782	0.050	0.050	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.041	-0.008	13.697	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.008	11.405	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	0.009	11.190	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.008	11.083	0.109	0.109	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.007	-0.002	12.431	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.033	13.303	0.095	0.095	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	0.004	15.319	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.012	-0.023	16.055	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	0.000	18.640	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.012	0.010	16.413	0.031	0.031	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.016	16.333	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.871	0.918	17.426	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.028	0.020	15.308	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.083	-0.052	18.723	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.012	-0.003	20.209	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	0.004	17.078	0.078	0.078	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.003	0.006	17.475	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.019	0.037	11.629	0.092	0.092	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.020	0.003	14.022	-0.108	-0.108	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.003	12.861	0.071	0.071	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.032	-0.001	7.415	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.007	8.581	0.255	0.255	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.049	-0.019	11.241	-0.188	-0.188	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.900	0.937	12.838	-0.704	-0.704	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.008	12.434	-0.100	-0.100	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.918	16.851	-0.406	-0.406	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.010	17.329	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.844	-0.923	20.418	0.285	0.285	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.008	-0.004	22.332	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.017	0.003	22.190	0.034	0.034	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.035	-0.023	19.435	-0.082	-0.082	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.007	22.389	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.944	21.055	-0.477	-0.477	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.008	0.013	22.509	0.055	0.055	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.037	-0.008	22.163	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.944	0.971	25.151	-0.371	-0.371	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.037	21.917	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.980	22.884	-0.622	-0.622	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.012	19.134	0.071	0.071	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.016	-0.014	19.888	-0.079	-0.079	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.904	14.914	-1.160	-1.160	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.044	-0.018	16.329	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.008	19.542	0.050	0.050	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.000	17.443	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.016	19.475	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.006	-0.005	20.237	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.012	-0.012	17.887	0.088	0.088	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.002	12.071	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.030	0.015	15.928	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.009	9.260	0.142	0.142	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.006	-0.001	12.455	-0.245	-0.245	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.023	0.025	8.426	0.336	0.336	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.047	-0.003	8.817	-0.697	-0.697	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.006	6.021	0.981	0.981	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.031	-0.020	6.406	-0.413	-0.413	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.015	7.984	-0.154	-0.154	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.030	-0.007	10.286	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.031	-0.040	11.894	0.111	0.111	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.066	-0.035	11.162	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.002	12.861	-0.205	-0.205	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.001	0.003	13.036	0.214	0.214	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	0.010	7.537	-0.154	-0.154	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.012	0.003	14.211	0.203	0.203	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	-0.004	11.386	0.037	0.037	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.030	14.096	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.028	0.011	13.214	0.108	0.108	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.704	0.808	13.953	-0.632	-0.632	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.024	16.137	0.100	0.100	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	-0.003	12.608	0.147	0.147	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.028	-0.027	11.972	0.094	0.094	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.026	-0.013	8.850	0.236	0.236	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.009	0.004	8.720	-0.196	-0.196	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.933	0.964	9.075	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.042	0.018	7.491	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.017	6.087	-0.859	-0.859	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.002	2.538	-0.502	1.039	1.384	-0.793	-2.132	0.008
141	A	141	LEU	0	0.068	0.047	2.460	-8.496	-6.696	1.856	-1.249	-2.407	-0.012
142	A	142	ASN	0	0.030	-0.003	2.333	-3.381	2.100	3.699	-2.512	-6.668	-0.012
143	A	143	GLY	0	0.053	0.028	2.234	-2.404	-1.428	4.375	-1.987	-3.364	0.020
144	A	144	SER	0	-0.019	-0.009	3.008	0.773	1.152	0.456	1.318	-2.154	0.004
145	A	145	CYS	0	-0.040	0.003	1.921	-10.622	-17.096	22.992	-6.561	-9.957	0.037
146	A	146	GLY	0	0.051	0.007	4.175	-1.905	-1.680	0.003	-0.073	-0.155	0.000
147	A	147	SER	0	-0.046	-0.021	6.804	-1.083	-1.083	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.003	-0.003	8.609	0.176	0.176	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.027	11.355	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.043	13.502	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.049	0.021	17.241	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.045	-0.024	20.731	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.807	-0.895	23.673	0.486	0.486	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.039	-0.024	26.781	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.903	-0.967	27.854	0.402	0.402	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.033	-0.011	25.112	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.010	-0.003	19.830	0.008	0.008	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.021	-0.011	21.365	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.061	0.029	16.067	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.009	0.026	15.602	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.025	7.084	-0.288	-0.288	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.033	8.982	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.000	-0.004	1.987	-12.820	-14.433	9.183	-3.138	-4.433	0.033
164	A	164	HIS	0	-0.018	-0.010	4.792	-0.198	0.233	0.000	-0.024	-0.407	0.000
165	A	165	MET	0	-0.006	-0.006	2.298	-9.426	-3.448	8.468	-4.044	-10.402	0.022
166	A	166	GLU	-1	-0.852	-0.909	1.950	-25.400	-24.348	11.238	-2.697	-9.593	-0.004
167	A	167	LEU	0	-0.029	-0.012	2.630	-7.926	-4.497	1.300	-1.455	-3.274	-0.013
168	A	168	PRO	0	0.040	0.007	2.703	-0.831	-0.207	0.137	-0.058	-0.703	0.001
169	A	169	THR	0	-0.058	-0.032	5.242	-0.133	-0.105	-0.001	-0.004	-0.024	0.000
170	A	170	GLY	0	0.026	0.021	6.345	0.052	0.052	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.057	-0.011	6.393	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.043	-0.036	3.192	1.284	2.273	0.037	-0.234	-0.792	0.001
173	A	173	ALA	0	0.056	0.022	5.810	-1.103	-1.103	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.041	0.006	6.840	1.479	1.479	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	0.001	8.919	-0.379	-0.379	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.847	11.591	1.353	1.353	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.029	13.749	0.145	0.145	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.929	-0.950	15.930	0.753	0.753	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.005	0.004	11.845	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.024	-0.026	11.381	0.099	0.099	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.059	0.007	5.362	-0.107	0.029	-0.001	-0.004	-0.131	0.000
182	A	182	TYR	0	-0.072	-0.022	11.386	-0.436	-0.436	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.053	0.019	10.608	0.179	0.179	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.053	-0.025	9.372	0.066	0.066	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.030	-0.004	5.351	-0.067	-0.067	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.015	5.640	-0.094	-0.094	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.683	-0.766	2.995	2.640	3.017	1.331	-0.232	-1.476	0.003
188	A	188	ARG	1	0.903	0.960	3.399	-2.497	-2.216	1.175	0.399	-1.854	-0.004
189	A	189	GLN	0	0.015	-0.009	2.609	-6.485	-2.390	1.235	-1.662	-3.668	-0.013
190	A	190	THR	0	-0.030	-0.009	3.511	-1.324	-0.992	0.024	0.127	-0.484	0.000
191	A	191	ALA	0	-0.011	-0.013	2.826	-0.821	0.052	0.444	-0.455	-0.862	-0.005
192	A	192	GLN	0	0.015	0.010	2.521	-1.500	-0.240	1.267	-0.664	-1.863	-0.001
193	A	193	ALA	0	0.014	-0.003	4.081	-0.529	-0.393	0.000	-0.012	-0.123	0.000
194	A	194	ALA	0	0.018	0.020	6.746	0.174	0.174	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.015	9.165	-0.128	-0.128	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.016	-0.019	12.658	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.806	-0.886	15.087	0.546	0.546	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.038	-0.049	16.688	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.028	-0.012	20.093	0.030	0.030	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.009	0.002	18.990	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.004	-0.033	23.344	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.008	26.284	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.014	0.008	21.598	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	0.014	24.944	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.010	26.750	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.019	27.401	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	0.006	25.937	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.006	-0.002	28.082	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.029	31.294	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.017	29.396	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.029	-0.018	31.152	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.011	32.539	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.009	33.592	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.067	-0.039	31.176	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.027	-0.003	35.085	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.899	-0.956	34.740	0.066	0.066	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.979	0.965	36.782	-0.091	-0.091	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.032	-0.001	33.066	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.019	-0.001	34.567	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.000	37.183	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.020	-0.027	39.477	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.925	0.961	42.268	-0.058	-0.058	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.085	-0.038	42.706	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.064	0.006	42.260	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.028	38.236	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.018	0.006	40.540	0.008	0.008	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.087	0.033	34.230	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.004	35.730	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.733	-0.820	35.960	0.110	0.110	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.008	-0.005	31.497	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.007	0.006	31.045	0.010	0.010	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.013	-0.002	31.490	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.062	-0.030	32.851	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.058	0.026	29.924	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.004	0.007	27.177	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.873	0.949	27.317	-0.099	-0.099	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.020	-0.011	27.579	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.037	-0.017	20.632	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.005	23.358	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.850	-0.887	21.780	0.388	0.388	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.010	0.006	24.868	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.028	-0.006	27.643	0.025	0.025	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	0.000	28.916	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.006	-0.025	31.687	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.818	-0.889	30.726	0.328	0.328	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.004	0.008	27.153	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.011	31.964	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.916	35.489	0.229	0.229	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.058	-0.029	29.920	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.011	30.682	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.013	0.021	34.132	-0.015	-0.015	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.003	-0.012	35.466	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.051	0.031	31.158	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.068	-0.043	35.891	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.016	-0.019	38.535	-0.012	-0.012	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.051	-0.016	36.481	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.041	36.818	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.021	0.005	40.059	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.039	-0.005	38.633	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.037	0.048	39.606	0.013	0.013	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.073	0.034	35.420	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.015	-0.023	37.301	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.760	-0.840	39.380	0.114	0.114	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.002	0.018	34.239	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.075	-0.034	34.842	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.002	0.005	35.900	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.030	0.025	35.997	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.017	0.012	29.497	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.849	0.917	33.204	-0.116	-0.116	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.889	-0.918	35.266	0.053	0.053	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.005	-0.002	31.666	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.031	-0.004	28.568	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.101	-0.028	32.038	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.007	0.004	35.169	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.025	0.024	31.482	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.002	0.003	28.084	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.078	-0.039	32.883	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.021	0.011	33.387	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.841	0.944	33.794	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.013	-0.016	29.144	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.024	0.011	29.243	0.003	0.003	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.001	27.822	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.003	0.006	26.927	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.032	0.001	24.322	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.064	0.005	25.359	0.005	0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.045	-0.019	21.620	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.003	-0.006	25.211	0.015	0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.773	-0.869	20.224	0.272	0.272	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.820	19.824	0.351	0.351	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.779	-0.872	15.585	0.670	0.670	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.028	-0.014	19.873	0.044	0.044	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.009	-0.012	22.471	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	-0.006	24.831	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.022	0.005	25.726	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.752	-0.825	22.285	0.507	0.507	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	-0.008	25.814	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.010	-0.003	28.528	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.800	0.907	22.675	-0.485	-0.485	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.062	-0.037	24.428	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.034	-0.018	28.977	-0.015	-0.015	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.970	-0.964	32.113	0.215	0.215	0.000	0.000	0.000	0.000
302	A	502	HOH	0	-0.029	-0.039	43.572	0.003	0.003	0.000	0.000	0.000	0.000
303	A	516	HOH	0	-0.016	-0.013	20.517	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	518	HOH	0	-0.056	-0.049	28.667	0.011	0.011	0.000	0.000	0.000	0.000
305	A	519	HOH	0	-0.011	-0.005	7.013	-0.037	-0.037	0.000	0.000	0.000	0.000
306	A	521	HOH	0	-0.003	-0.011	24.581	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	530	HOH	0	-0.032	-0.030	42.067	0.001	0.001	0.000	0.000	0.000	0.000
308	A	539	HOH	0	-0.045	-0.049	13.328	0.030	0.030	0.000	0.000	0.000	0.000
309	A	542	HOH	0	-0.017	-0.019	22.797	0.001	0.001	0.000	0.000	0.000	0.000
310	A	549	HOH	0	-0.048	-0.034	30.060	0.002	0.002	0.000	0.000	0.000	0.000
311	A	551	HOH	0	0.002	0.004	41.593	0.003	0.003	0.000	0.000	0.000	0.000
312	A	554	HOH	0	-0.021	-0.030	17.695	0.035	0.035	0.000	0.000	0.000	0.000
313	A	555	HOH	0	-0.012	-0.016	34.411	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	562	HOH	0	0.005	-0.003	39.200	0.001	0.001	0.000	0.000	0.000	0.000
315	A	563	HOH	0	-0.023	-0.030	41.970	0.003	0.003	0.000	0.000	0.000	0.000
316	A	566	HOH	0	-0.019	-0.029	9.941	0.211	0.211	0.000	0.000	0.000	0.000
317	A	569	HOH	0	-0.057	-0.047	23.169	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	570	HOH	0	-0.038	-0.039	5.230	-0.318	-0.268	0.000	-0.005	-0.046	0.000
319	A	571	HOH	0	0.002	-0.005	9.069	-0.098	-0.098	0.000	0.000	0.000	0.000
320	A	572	HOH	0	0.007	-0.003	35.595	0.001	0.001	0.000	0.000	0.000	0.000
321	A	576	HOH	0	-0.017	-0.041	23.964	0.013	0.013	0.000	0.000	0.000	0.000
322	A	577	HOH	0	-0.005	-0.007	18.851	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	585	HOH	0	-0.016	-0.035	5.649	-0.307	-0.293	0.000	-0.001	-0.013	0.000
324	A	588	HOH	0	0.008	0.001	40.659	0.002	0.002	0.000	0.000	0.000	0.000
325	A	594	HOH	0	0.003	-0.008	10.713	0.022	0.022	0.000	0.000	0.000	0.000
326	A	595	HOH	0	-0.040	-0.034	17.238	0.020	0.020	0.000	0.000	0.000	0.000
327	A	596	HOH	0	-0.006	-0.044	7.069	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	599	HOH	0	-0.023	-0.024	20.141	0.004	0.004	0.000	0.000	0.000	0.000
329	A	600	HOH	0	-0.029	-0.030	41.095	0.001	0.001	0.000	0.000	0.000	0.000
330	A	603	HOH	0	0.006	0.007	23.767	0.000	0.000	0.000	0.000	0.000	0.000
331	A	606	HOH	0	0.034	0.020	41.352	0.002	0.002	0.000	0.000	0.000	0.000
332	A	610	HOH	0	0.050	0.034	20.935	0.011	0.011	0.000	0.000	0.000	0.000
333	A	614	HOH	0	0.008	-0.001	21.405	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	615	HOH	0	-0.021	-0.022	16.549	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	616	HOH	0	-0.010	-0.026	18.765	-0.038	-0.038	0.000	0.000	0.000	0.000
336	A	617	HOH	0	-0.006	-0.010	27.065	0.001	0.001	0.000	0.000	0.000	0.000
337	A	628	HOH	0	-0.001	-0.004	22.484	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #338(A:401:YSG )