FMO DATABASE

FMODB ID: R1R28

Calculation Name: 7M8Y-A-Xray89

Preferred Name:

Target Type:

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

ligand 3-letter code: YTM

PDB ID: 7M8Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-23

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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4517681.281394
FMO2-HF: Nuclear repulsion	4391888.762836
FMO2-HF: Total energy	-125792.518558
FMO2-MP2: Total energy	-126146.027148

3D Structure

Snapshot

Ligand structure

YTM

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.
-130.093	-83.068	74.930	-30.888	-91.066	-0.018

Interactive mode: IFIE and PIEDA for fragment #333(A:401:YTM )

Summations of interaction energy for fragment #333(A:401:YTM )

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.
-130.093	-83.068	74.93	-30.888	-91.066	0.018

Interaction energy analysis for fragmet #333(A:401:YTM )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.007

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	0.007	0.003	34.540	-0.006	-0.006	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.051	-0.022	30.885	0.002	0.002	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.016	0.004	25.664	0.007	0.007	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.929	0.953	23.702	-0.126	-0.126	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.940	17.353	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.016	0.005	20.654	0.008	0.008	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.023	18.035	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.016	20.047	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.020	0.002	20.492	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.029	-0.003	17.959	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.033	19.585	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.822	0.884	21.652	-0.317	-0.317	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.021	0.009	15.696	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.858	-0.910	16.901	0.570	0.570	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.054	-0.019	17.214	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.035	-0.019	17.337	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.012	11.106	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.006	11.820	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.006	-0.002	7.622	0.169	0.169	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.014	7.683	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.000	-0.010	6.822	0.146	0.146	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.018	0.010	6.914	-0.361	-0.361	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	0.000	7.518	-0.205	-0.205	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.014	-0.022	6.058	0.045	0.045	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.010	2.285	-0.655	-0.123	3.292	-1.059	-2.764	0.011
26	A	26	THR	0	0.004	-0.002	2.303	-6.120	-5.036	1.492	-0.886	-1.691	0.012
27	A	27	LEU	0	-0.015	-0.005	2.409	-7.549	-4.178	2.177	-2.084	-3.464	-0.019
28	A	28	ASN	0	-0.029	-0.020	3.939	-0.971	-0.697	0.002	-0.060	-0.216	0.000
29	A	29	GLY	0	0.015	0.003	7.361	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.005	10.553	0.026	0.026	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.016	14.067	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.006	16.844	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.776	-0.872	20.209	0.301	0.301	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.828	-0.898	21.781	0.258	0.258	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.015	-0.010	18.137	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.011	12.963	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.015	14.160	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	0.000	8.747	0.124	0.124	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.071	0.044	6.072	-0.141	-0.141	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.895	6.527	-0.962	-0.962	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.074	-0.052	2.765	-7.496	-5.007	5.163	-1.612	-6.040	0.000
42	A	42	VAL	0	0.023	0.007	5.265	-2.438	-2.191	-0.001	-0.015	-0.231	0.000
43	A	43	ILE	0	-0.044	-0.032	6.568	0.163	0.163	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.017	5.937	0.947	0.947	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.015	-0.036	5.230	-1.566	-1.566	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.026	-0.015	5.385	-0.311	-0.311	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.965	-0.973	6.260	0.178	0.178	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.891	8.253	-1.084	-1.084	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.007	0.005	3.004	-2.812	-2.381	4.561	-1.024	-3.967	0.003
50	A	50	LEU	0	0.015	0.023	5.105	0.623	0.859	-0.001	-0.007	-0.229	0.000
51	A	51	ASN	0	-0.086	-0.051	7.420	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.008	0.035	5.017	-0.276	-0.165	-0.001	-0.009	-0.101	0.000
53	A	53	ASN	0	-0.015	-0.022	8.355	0.121	0.121	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.011	-0.037	3.640	-0.972	-0.264	0.054	-0.229	-0.532	-0.001
55	A	55	GLU	-1	-0.790	-0.887	10.253	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.805	-0.886	13.882	-0.169	-0.169	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.080	-0.053	9.327	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.003	-0.008	12.960	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.021	14.415	0.027	0.027	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.825	0.918	14.840	0.437	0.437	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.955	10.266	0.800	0.800	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.012	-0.003	16.140	0.046	0.046	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.021	16.696	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.031	16.800	0.039	0.039	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.049	-0.021	13.673	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.008	0.006	11.294	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.031	-0.016	11.393	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.003	11.278	0.097	0.097	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.009	12.535	-0.078	-0.078	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.047	0.016	13.234	0.086	0.086	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.015	14.804	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.025	-0.020	15.660	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.037	-0.014	18.299	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.024	0.023	15.573	0.079	0.079	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.015	16.437	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.909	0.966	18.010	-0.145	-0.145	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.012	15.574	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.040	19.047	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.010	20.380	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.035	-0.019	16.407	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.033	-0.001	17.208	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.008	0.019	11.267	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.024	13.802	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.017	12.790	0.023	0.023	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.013	0.011	7.383	-0.083	-0.083	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.022	0.022	8.390	0.124	0.124	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.025	10.868	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.887	0.942	12.737	-0.205	-0.205	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.018	12.455	-0.070	-0.070	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.811	0.914	16.886	-0.194	-0.194	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	-0.003	17.587	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.872	-0.939	20.631	0.183	0.183	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.017	22.392	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	-0.003	22.297	0.024	0.024	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.014	-0.012	19.446	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.015	-0.009	22.418	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.943	21.457	-0.368	-0.368	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.017	0.018	22.584	0.041	0.041	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	0.000	22.259	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.905	0.929	25.086	-0.230	-0.230	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.055	-0.037	21.889	0.035	0.035	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.946	0.962	23.048	-0.370	-0.370	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.006	0.009	19.145	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.007	20.054	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.846	0.905	14.872	-0.395	-0.395	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.053	-0.023	16.613	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.024	-0.003	19.445	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.009	18.237	0.033	0.033	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.044	0.018	19.794	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	0.003	20.731	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.032	18.526	0.051	0.051	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.042	-0.004	12.459	0.063	0.063	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.004	16.252	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.009	0.001	9.522	0.073	0.073	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.011	0.015	12.578	-0.148	-0.148	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.056	0.044	8.496	0.271	0.271	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.049	0.001	8.765	-0.566	-0.566	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.044	0.019	5.712	0.954	0.954	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.008	6.246	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.039	0.023	7.750	-0.175	-0.175	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.053	-0.013	10.040	-0.170	-0.170	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.013	-0.034	11.850	0.143	0.143	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.060	-0.033	11.215	-0.116	-0.116	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.006	13.087	-0.166	-0.166	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.009	13.176	0.175	0.175	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	0.008	8.036	-0.168	-0.168	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.061	0.038	14.868	0.123	0.123	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.040	-0.002	12.967	0.049	0.049	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.044	0.019	14.986	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.040	0.027	14.848	0.070	0.070	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.725	0.823	14.444	-0.344	-0.344	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.029	0.007	16.310	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.053	-0.003	12.906	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.001	-0.015	12.361	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.027	-0.006	8.781	0.067	0.067	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.003	-0.003	9.413	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.882	0.938	9.655	-0.085	-0.085	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.005	0.006	7.830	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.021	6.442	-0.634	-0.634	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.040	-0.020	2.841	-1.430	0.124	0.796	-0.644	-1.706	0.008
141	A	141	LEU	0	0.058	0.039	2.481	-8.046	-5.872	1.697	-1.259	-2.612	-0.010
142	A	142	ASN	0	0.060	0.012	2.354	-3.070	2.249	3.952	-2.239	-7.032	-0.007
143	A	143	GLY	0	0.024	0.014	2.359	-2.815	-1.268	3.263	-1.707	-3.103	0.017
144	A	144	SER	0	-0.040	-0.014	2.795	-2.307	-1.365	0.583	0.922	-2.448	0.007
145	A	145	CYS	0	0.018	0.029	2.165	-10.570	-12.064	14.944	-4.169	-9.281	0.027
146	A	146	GLY	0	0.049	0.010	4.157	-1.525	-1.264	0.003	-0.058	-0.207	0.000
147	A	147	SER	0	-0.052	-0.018	6.793	-0.857	-0.857	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.018	0.000	8.597	0.020	0.020	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.045	-0.034	11.473	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.038	13.641	-0.078	-0.078	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.009	17.366	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.047	-0.017	20.888	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.927	-0.950	23.894	0.242	0.242	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.004	-0.022	27.465	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.797	-0.876	28.302	0.261	0.261	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.041	-0.010	25.214	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.016	19.901	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.028	-0.020	21.595	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.080	0.034	16.189	0.037	0.037	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.027	15.764	-0.065	-0.065	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.024	0.223	9.080	0.100	0.100	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.000	0.005	9.247	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	163	NME	0	0.057	0.053	5.899	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	163	ACE	0	0.628	0.591	10.477	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.564	-0.646	5.064	1.661	1.661	0.000	0.000	0.000	0.000
166	A	165	MET	0	-0.070	-0.048	2.328	-10.089	-5.538	8.679	-3.860	-9.371	0.010
167	A	166	GLU	-1	-0.875	-0.928	2.039	-26.425	-22.963	8.918	-2.862	-9.518	-0.016
168	A	167	LEU	0	-0.012	-0.008	2.496	-8.218	-4.483	2.108	-2.041	-3.802	-0.024
169	A	168	PRO	0	0.014	0.000	2.822	-3.883	-1.337	2.552	-0.966	-4.132	0.014
170	A	169	THR	0	-0.050	-0.034	5.202	-0.845	-0.700	0.000	-0.023	-0.121	0.000
171	A	170	GLY	0	0.015	0.018	6.368	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.053	-0.011	6.874	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.005	-0.024	3.550	0.751	1.382	0.005	-0.094	-0.542	0.000
174	A	173	ALA	0	0.023	-0.002	5.585	-0.858	-0.858	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.107	-0.047	7.154	1.005	1.005	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.076	-0.031	8.903	-0.355	-0.355	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.765	-0.863	11.596	0.662	0.662	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.015	-0.023	13.811	0.063	0.063	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.976	-0.973	15.977	0.306	0.306	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.012	0.004	11.840	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.026	-0.015	11.323	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.054	0.010	5.516	-0.104	0.040	-0.001	-0.004	-0.139	0.000
183	A	182	TYR	0	-0.058	-0.014	11.325	-0.187	-0.187	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.035	0.011	10.998	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.018	-0.004	10.059	0.043	0.043	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.027	0.002	5.881	-0.088	-0.088	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.043	0.021	5.850	0.450	0.450	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.765	-0.827	2.791	-0.942	-0.952	2.005	-0.257	-1.737	0.005
189	A	188	ARG	1	0.918	0.951	3.253	-0.436	0.357	1.152	0.085	-2.030	-0.008
190	A	189	GLN	0	-0.021	0.004	2.192	-15.023	-7.976	5.014	-3.811	-8.251	0.007
191	A	190	THR	0	0.021	-0.008	2.630	-0.307	0.818	0.695	0.470	-2.289	0.001
192	A	191	ALA	0	-0.032	-0.017	2.447	-5.275	-3.539	1.787	-1.113	-2.410	-0.018
193	A	192	GLN	0	0.031	0.024	3.154	-0.321	0.928	0.041	-0.272	-1.018	-0.001
194	A	193	ALA	0	-0.010	-0.008	5.075	0.478	0.563	-0.001	-0.001	-0.082	0.000
195	A	194	ALA	0	0.016	0.015	7.942	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	195	GLY	0	0.064	0.028	9.603	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.029	-0.023	13.296	0.020	0.020	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.806	-0.890	15.059	0.220	0.220	0.000	0.000	0.000	0.000
199	A	198	THR	0	0.006	0.007	16.793	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.027	-0.016	20.136	0.018	0.018	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.046	-0.008	19.698	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.026	-0.026	24.019	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.015	-0.001	27.007	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	203	ASN	0	0.028	0.012	22.211	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.008	0.020	25.370	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.015	-0.010	27.252	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.025	0.021	28.028	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	TRP	0	-0.017	-0.014	26.282	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.000	0.000	28.560	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	209	TYR	0	0.006	-0.024	31.724	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.018	0.012	29.800	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.013	-0.010	31.229	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.032	-0.013	32.764	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.031	-0.011	34.323	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.054	-0.036	32.269	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.026	-0.002	35.415	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.876	-0.941	32.910	0.056	0.056	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.983	0.968	35.925	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	218	TRP	0	-0.061	-0.028	32.893	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	219	PHE	0	0.036	0.017	34.014	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	LEU	0	-0.004	0.024	37.367	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	ASN	0	-0.010	-0.005	39.685	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.920	0.953	42.420	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.031	-0.007	42.210	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	THR	0	0.056	-0.002	42.638	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	THR	0	-0.068	-0.056	38.568	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	THR	0	0.029	0.013	40.617	0.002	0.002	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.079	0.040	34.920	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	228	ASN	0	0.002	-0.009	36.140	0.005	0.005	0.000	0.000	0.000	0.000
230	A	229	ASP	-1	-0.833	-0.872	36.628	0.054	0.054	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.024	0.009	31.632	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	ASN	0	0.027	0.000	32.197	0.004	0.004	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.002	0.005	31.840	0.000	0.000	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.031	-0.010	32.661	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.010	0.001	28.998	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	MET	0	0.015	0.008	27.796	0.002	0.002	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.902	0.967	27.542	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	237	TYR	0	-0.021	-0.019	27.664	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	238	ASN	0	-0.039	-0.007	22.462	0.006	0.006	0.000	0.000	0.000	0.000
240	A	239	TYR	0	0.037	0.014	23.488	0.009	0.009	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.850	-0.897	22.418	0.194	0.194	0.000	0.000	0.000	0.000
242	A	241	PRO	0	-0.025	0.004	25.425	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	242	LEU	0	0.004	-0.003	28.496	0.011	0.011	0.000	0.000	0.000	0.000
244	A	243	THR	0	0.028	-0.013	30.119	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	244	GLN	0	0.005	-0.024	32.850	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.861	-0.925	32.323	0.133	0.133	0.000	0.000	0.000	0.000
247	A	246	HIS	0	0.014	0.013	27.423	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	247	VAL	0	-0.028	-0.014	32.734	0.002	0.002	0.000	0.000	0.000	0.000
249	A	248	ASP	-1	-0.811	-0.890	36.276	0.108	0.108	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.051	-0.014	30.617	0.003	0.003	0.000	0.000	0.000	0.000
251	A	250	LEU	0	-0.049	-0.027	31.273	0.004	0.004	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.041	0.031	34.724	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	252	PRO	0	-0.010	-0.016	35.972	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.026	0.018	31.771	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	254	SER	0	-0.049	-0.030	36.500	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.024	-0.018	39.218	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	256	GLN	0	-0.044	-0.015	37.065	0.001	0.001	0.000	0.000	0.000	0.000
258	A	257	THR	0	-0.043	-0.042	37.506	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	GLY	0	0.001	0.017	40.706	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.021	0.002	39.206	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	260	ALA	0	0.068	0.061	40.186	0.007	0.007	0.000	0.000	0.000	0.000
262	A	261	VAL	0	0.068	0.027	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	LEU	0	-0.007	-0.006	37.899	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.778	-0.880	40.099	0.063	0.063	0.000	0.000	0.000	0.000
265	A	264	MET	0	-0.041	-0.001	34.779	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	265	CYS	0	-0.043	-0.026	35.375	0.001	0.001	0.000	0.000	0.000	0.000
267	A	266	ALA	0	0.004	0.015	36.449	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	267	SER	0	-0.013	-0.009	36.722	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	268	LEU	0	0.008	-0.001	29.992	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.883	0.933	33.619	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.900	-0.960	35.689	0.040	0.040	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.028	-0.009	32.062	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.050	-0.020	29.017	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.070	-0.029	32.355	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.064	-0.031	35.401	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	275	GLY	0	0.006	0.021	31.824	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.002	-0.003	28.178	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	ASN	0	-0.065	-0.036	32.859	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.014	0.004	32.348	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	279	ARG	1	0.901	0.978	33.273	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	280	THR	0	0.016	-0.004	29.195	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	281	ILE	0	-0.025	-0.001	29.391	0.001	0.001	0.000	0.000	0.000	0.000
283	A	282	LEU	0	0.000	0.004	28.178	0.004	0.004	0.000	0.000	0.000	0.000
284	A	283	GLY	0	-0.013	0.006	27.182	0.007	0.007	0.000	0.000	0.000	0.000
285	A	284	SER	0	-0.033	-0.011	24.527	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	285	ALA	0	0.035	0.003	25.383	0.000	0.000	0.000	0.000	0.000	0.000
287	A	286	LEU	0	-0.030	-0.009	20.847	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	287	LEU	0	0.002	-0.008	25.451	0.008	0.008	0.000	0.000	0.000	0.000
289	A	288	GLU	-1	-0.774	-0.866	20.722	0.195	0.195	0.000	0.000	0.000	0.000
290	A	289	ASP	-1	-0.724	-0.822	20.216	0.202	0.202	0.000	0.000	0.000	0.000
291	A	290	GLU	-1	-0.794	-0.882	16.097	0.414	0.414	0.000	0.000	0.000	0.000
292	A	291	PHE	0	-0.057	-0.027	20.420	0.028	0.028	0.000	0.000	0.000	0.000
293	A	292	THR	0	0.000	-0.010	23.068	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	293	PRO	0	0.068	0.005	25.482	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	294	PHE	0	0.016	0.017	26.029	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	295	ASP	-1	-0.765	-0.842	23.307	0.323	0.323	0.000	0.000	0.000	0.000
297	A	296	VAL	0	-0.008	0.000	26.379	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.059	0.029	29.078	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.876	0.957	22.689	-0.319	-0.319	0.000	0.000	0.000	0.000
300	A	299	GLN	0	-0.007	-0.015	25.021	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	300	CYS	0	-0.057	-0.028	29.487	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	301	SER	0	-0.086	-0.057	32.774	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	302	GLY	0	-0.016	0.002	32.024	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	303	VAL	0	-0.044	-0.010	29.933	0.000	0.000	0.000	0.000	0.000	0.000
305	A	304	THR	0	-0.010	-0.013	30.380	0.015	0.015	0.000	0.000	0.000	0.000
306	A	305	PHE	0	-0.044	-0.027	27.300	0.003	0.003	0.000	0.000	0.000	0.000
307	A	306	GLN	-1	-0.828	-0.881	29.210	0.248	0.248	0.000	0.000	0.000	0.000
308	A	510	HOH	0	-0.006	-0.024	11.498	0.038	0.038	0.000	0.000	0.000	0.000
309	A	525	HOH	0	0.001	-0.006	16.026	0.014	0.014	0.000	0.000	0.000	0.000
310	A	537	HOH	0	-0.001	-0.011	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.045	-0.035	10.532	0.015	0.015	0.000	0.000	0.000	0.000
312	A	549	HOH	0	-0.008	-0.023	20.746	0.006	0.006	0.000	0.000	0.000	0.000
313	A	550	HOH	0	-0.022	-0.029	17.894	0.016	0.016	0.000	0.000	0.000	0.000
314	A	554	HOH	0	-0.031	-0.026	25.334	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	557	HOH	0	-0.037	-0.035	39.071	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	563	HOH	0	-0.021	-0.025	22.694	0.001	0.001	0.000	0.000	0.000	0.000
317	A	564	HOH	0	-0.040	-0.053	13.895	0.018	0.018	0.000	0.000	0.000	0.000
318	A	567	HOH	0	-0.025	-0.033	9.928	0.118	0.118	0.000	0.000	0.000	0.000
319	A	569	HOH	0	-0.031	-0.029	37.170	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	570	HOH	0	0.008	-0.005	10.650	0.045	0.045	0.000	0.000	0.000	0.000
321	A	572	HOH	0	-0.046	-0.034	43.715	0.000	0.000	0.000	0.000	0.000	0.000
322	A	573	HOH	0	-0.004	-0.003	21.545	0.003	0.003	0.000	0.000	0.000	0.000
323	A	574	HOH	0	-0.007	-0.025	18.908	-0.027	-0.027	0.000	0.000	0.000	0.000
324	A	576	HOH	0	-0.023	-0.043	24.456	0.009	0.009	0.000	0.000	0.000	0.000
325	A	590	HOH	0	-0.045	-0.036	16.151	0.011	0.011	0.000	0.000	0.000	0.000
326	A	603	HOH	0	0.025	0.016	21.279	0.005	0.005	0.000	0.000	0.000	0.000
327	A	610	HOH	0	-0.005	-0.042	6.871	-0.111	-0.111	0.000	0.000	0.000	0.000
328	A	613	HOH	0	-0.008	-0.008	24.739	0.003	0.003	0.000	0.000	0.000	0.000
329	A	615	HOH	0	-0.003	-0.006	8.901	0.039	0.039	0.000	0.000	0.000	0.000
330	A	635	HOH	0	-0.017	-0.016	21.846	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	638	HOH	0	-0.017	-0.025	26.111	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	643	HOH	0	-0.030	-0.035	10.839	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #333(A:401:YTM )