FMO DATABASE

FMODB ID: V2L61

Calculation Name: 5RF3-A-Xray170

Preferred Name:

Target Type:

Ligand Name: pyrimidin-5-amine

ligand 3-letter code: T5V

PDB ID: 5RF3

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4414215.289284
FMO2-HF: Nuclear repulsion	4290480.447001
FMO2-HF: Total energy	-123734.842283
FMO2-MP2: Total energy	-124083.170021

3D Structure

Snapshot

Ligand structure

T5V

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.
-66.597	-55.533	29.816	-13.792	-27.085	0.016

Interactive mode: IFIE and PIEDA for fragment #335(A:404:T5V )

Summations of interaction energy for fragment #335(A:404:T5V )

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.
-66.597	-55.533	29.816	-13.792	-27.085	-0.016

Interaction energy analysis for fragmet #335(A:404:T5V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.002

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	0.032	0.007	34.235	-0.004	-0.004	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.073	-0.022	30.791	0.000	0.000	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.015	-0.002	25.576	0.014	0.014	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.934	0.952	22.809	0.009	0.009	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.935	0.979	17.775	0.008	0.008	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.013	0.009	20.348	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.018	17.735	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.005	-0.019	19.712	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.008	20.306	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.000	-0.033	17.818	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.033	19.513	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.922	0.945	21.733	-0.346	-0.346	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.026	15.531	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.904	17.388	0.589	0.589	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.079	-0.026	18.421	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.019	17.741	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.014	11.904	0.046	0.046	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	14.774	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.000	13.374	0.258	0.258	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.010	12.589	-0.185	-0.185	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.022	12.636	0.228	0.228	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.028	0.004	14.015	-0.167	-0.167	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.022	-0.008	14.683	0.034	0.034	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.012	13.238	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.009	8.899	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.008	-0.007	10.225	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.085	-0.046	7.313	0.577	0.577	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.021	7.442	-1.000	-1.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.012	0.000	10.226	0.137	0.137	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	-0.002	12.918	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.014	15.151	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.006	18.783	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.794	-0.883	21.358	0.451	0.451	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.917	-0.950	23.985	0.459	0.459	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.016	-0.011	19.541	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.010	15.764	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.008	14.888	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.002	11.202	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.048	0.031	6.977	-0.229	-0.229	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.817	0.889	9.873	-0.987	-0.987	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.055	-0.043	5.062	-0.701	-0.701	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.008	10.296	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.048	11.094	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.107	-0.030	11.010	-0.222	-0.222	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.037	0.035	11.506	0.201	0.201	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.031	-0.011	8.522	0.096	0.096	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.904	-0.964	10.246	0.057	0.057	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.816	-0.907	13.678	0.469	0.469	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.002	0.002	7.784	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.004	0.026	11.723	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.090	-0.037	14.017	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.027	0.051	13.139	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.019	16.322	0.019	0.019	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.032	-0.034	11.579	0.040	0.040	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.843	-0.918	17.656	0.484	0.484	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.893	-0.944	21.184	0.300	0.300	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.041	16.010	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.011	17.942	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.016	20.215	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.862	0.937	21.885	-0.326	-0.326	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.963	17.570	-0.623	-0.623	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.022	-0.004	21.971	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.067	0.043	22.479	0.067	0.067	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.036	0.073	22.577	0.043	0.043	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.008	20.417	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.009	0.005	16.161	0.065	0.065	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	0.002	18.081	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.028	0.015	17.197	0.119	0.119	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.037	-0.016	17.726	-0.100	-0.100	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.084	0.040	17.972	0.097	0.097	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.027	0.015	19.676	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.029	-0.025	20.531	0.069	0.069	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.002	23.088	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.042	-0.015	21.256	0.088	0.088	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.018	20.775	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.953	0.988	23.371	-0.326	-0.326	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.014	20.753	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.071	-0.053	23.934	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.011	24.548	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.025	-0.019	20.231	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	-0.002	20.559	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.044	16.914	0.112	0.112	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.024	17.749	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.012	16.966	0.040	0.040	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.003	0.003	11.933	-0.042	-0.042	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.015	12.001	0.233	0.233	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.006	13.934	-0.161	-0.161	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.939	15.711	-0.549	-0.549	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.012	-0.009	16.314	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.956	0.995	19.897	-0.390	-0.390	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.006	21.642	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.911	-0.963	24.392	0.361	0.361	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.014	26.291	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.034	-0.001	25.466	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.019	21.226	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.016	-0.002	24.709	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.885	0.941	23.553	-0.481	-0.481	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.001	0.007	23.397	0.043	0.043	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.050	-0.004	21.978	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.938	0.957	25.081	-0.273	-0.273	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.052	21.782	0.032	0.032	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.965	0.976	22.583	-0.375	-0.375	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.008	0.017	18.934	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.009	19.541	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.820	0.881	16.361	-0.547	-0.547	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.019	16.025	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.029	0.003	19.468	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.026	0.009	18.917	0.023	0.023	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.011	-0.009	19.258	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.045	-0.019	19.982	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.046	-0.050	17.931	0.044	0.044	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.005	-0.003	11.929	0.031	0.031	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.004	-0.001	15.863	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.022	0.015	9.220	0.106	0.106	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.001	0.013	12.520	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.050	8.902	0.296	0.296	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.032	0.007	8.999	-0.506	-0.506	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.021	0.014	6.109	0.770	0.770	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.020	0.001	10.295	-0.212	-0.212	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.015	0.005	11.816	-0.213	-0.213	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.026	13.461	-0.182	-0.182	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.023	13.265	0.145	0.145	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.078	-0.033	11.563	-0.120	-0.120	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.004	13.245	-0.179	-0.179	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.010	13.367	0.182	0.182	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.003	-0.002	7.826	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.026	14.490	0.170	0.170	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.017	11.540	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	-0.003	14.220	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.034	13.168	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.837	13.677	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.015	16.361	0.068	0.068	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.016	0.023	14.786	0.102	0.102	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.010	-0.024	15.233	0.018	0.018	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.034	-0.023	10.729	0.111	0.111	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.007	8.424	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.913	0.957	8.981	0.286	0.286	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.035	0.019	7.215	0.126	0.126	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.052	-0.037	6.241	-0.956	-0.956	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.007	-0.013	2.770	-0.737	0.720	1.310	-0.687	-2.079	0.007
141	A	141	LEU	0	0.053	0.040	2.465	-9.938	-7.283	3.024	-1.829	-3.850	-0.004
142	A	142	ASN	0	0.080	0.024	2.248	-4.856	-2.902	5.378	-2.187	-5.145	-0.009
143	A	143	GLY	0	0.028	0.022	3.277	-0.482	-1.016	0.047	0.948	-0.461	0.001
144	A	144	SER	0	0.014	0.004	3.292	-1.492	-0.123	0.234	-0.479	-1.124	0.001
145	A	145	CYS	0	-0.016	0.021	2.540	-3.277	-2.791	2.454	-1.039	-1.901	0.005
146	A	146	GLY	0	0.057	0.004	4.432	-0.823	-0.737	0.001	-0.025	-0.061	0.000
147	A	147	SER	0	-0.034	-0.027	6.896	-0.717	-0.717	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.033	-0.023	8.561	0.160	0.160	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.017	11.244	-0.064	-0.064	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.031	-0.037	13.288	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	-0.010	17.021	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.015	20.554	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.956	-0.955	23.545	0.241	0.241	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.064	0.025	27.114	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.904	-0.963	27.755	0.299	0.299	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.084	-0.034	26.161	0.031	0.031	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	-0.006	19.470	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	0.003	21.199	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.059	0.013	15.730	0.022	0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.005	0.004	15.225	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	0.015	6.594	-0.379	-0.379	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.009	0.036	8.658	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	0.007	1.943	-12.564	-16.005	11.376	-3.475	-4.459	0.035
164	A	164	HIS	0	-0.027	-0.003	5.158	0.141	0.141	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.024	0.021	4.011	0.597	1.045	0.004	-0.100	-0.352	0.000
166	A	166	GLU	-1	-0.828	-0.910	2.235	-31.343	-25.853	5.934	-4.609	-6.816	-0.052
167	A	167	LEU	0	-0.034	-0.013	4.608	-0.710	-0.548	0.004	-0.062	-0.103	0.000
168	A	168	PRO	0	0.019	0.000	7.082	-1.085	-1.085	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.033	-0.020	8.941	-0.261	-0.261	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.012	0.016	5.700	0.213	0.213	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.035	-0.001	6.463	0.210	0.210	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.024	2.952	2.040	2.972	0.050	-0.248	-0.734	0.000
173	A	173	ALA	0	0.042	0.015	6.415	-0.621	-0.621	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.002	6.565	1.004	1.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	0.000	8.780	-0.295	-0.295	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.851	11.902	0.844	0.844	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.029	-0.045	13.811	0.116	0.116	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.984	-0.978	15.810	0.508	0.508	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.004	-0.004	13.886	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	0.000	14.662	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.003	8.714	0.084	0.084	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.038	12.713	-0.235	-0.235	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.036	0.003	13.721	0.032	0.032	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.039	-0.017	15.590	0.047	0.047	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.045	-0.008	11.094	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.010	12.322	0.049	0.049	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.716	-0.834	9.326	1.226	1.226	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.863	0.899	10.272	-0.207	-0.207	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.002	9.052	0.118	0.118	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.014	10.934	-0.164	-0.164	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.010	13.053	-0.127	-0.127	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.023	0.010	10.794	0.168	0.168	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.002	0.007	13.025	-0.150	-0.150	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.024	0.014	13.143	0.134	0.134	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.001	15.130	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.017	17.451	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.904	15.351	-0.161	-0.161	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.045	-0.071	18.209	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.003	0.004	20.347	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.029	-0.002	19.094	0.022	0.022	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.005	-0.033	23.290	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.014	0.005	26.254	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.015	-0.020	21.615	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.017	24.805	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.007	26.594	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.021	27.361	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.003	0.000	25.648	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.001	27.936	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.035	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.020	29.203	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.011	0.003	30.780	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.018	0.016	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.028	-0.005	33.723	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.080	-0.060	32.053	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.018	0.001	34.624	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.815	-0.890	32.153	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.860	0.894	35.261	0.009	0.009	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.019	32.561	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.011	33.614	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.022	36.734	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.010	0.022	39.122	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.914	0.943	41.480	0.038	0.038	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.051	-0.019	41.164	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.067	0.005	41.706	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.037	37.959	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.008	0.019	40.720	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.088	0.037	35.606	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.011	37.003	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.831	-0.881	38.175	-0.046	-0.046	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.011	31.167	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.043	0.010	33.111	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.037	0.000	33.541	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	-0.005	32.972	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.007	29.870	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.008	29.315	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.896	0.965	29.478	0.120	0.120	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.027	28.162	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.021	0.003	23.882	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.003	24.300	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.883	23.898	0.025	0.025	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.007	0.005	26.614	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.025	-0.011	29.686	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	0.000	31.369	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.023	33.818	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.833	-0.907	32.623	0.110	0.110	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.034	-0.017	27.868	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.018	32.229	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.828	-0.907	35.551	0.075	0.075	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.068	-0.035	29.706	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.011	30.649	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.029	34.009	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	-0.020	35.368	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.025	0.021	31.183	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.015	35.844	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.018	38.564	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.025	-0.010	36.332	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.051	36.837	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.014	40.037	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.006	38.526	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.057	0.033	39.419	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.056	0.021	35.304	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.022	-0.023	37.048	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.773	-0.863	39.169	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.006	0.023	34.051	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.029	34.528	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.024	35.515	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.006	-0.007	36.154	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	0.009	29.347	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.882	0.924	32.911	0.038	0.038	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.923	-0.975	34.930	-0.079	-0.079	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.006	31.345	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.064	-0.018	28.580	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.070	-0.033	31.682	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.036	-0.011	34.842	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.016	31.346	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.039	-0.021	28.413	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.048	-0.027	32.152	0.013	0.013	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.003	31.668	0.004	0.004	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.884	0.958	32.636	0.110	0.110	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.006	-0.012	28.739	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.002	0.006	28.829	0.013	0.013	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.010	-0.006	27.569	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.038	-0.011	26.643	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	-0.007	23.145	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.008	-0.009	24.849	0.017	0.017	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.017	20.222	-0.015	-0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.017	24.801	0.023	0.023	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.825	-0.906	20.587	-0.156	-0.156	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.724	-0.834	19.641	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.803	-0.901	15.409	0.090	0.090	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.049	-0.015	19.769	0.038	0.038	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.039	0.036	22.552	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.008	24.871	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.014	26.676	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.783	-0.852	22.575	0.239	0.239	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.010	0.000	25.980	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.026	28.564	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.919	0.962	24.422	-0.252	-0.252	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.022	0.000	24.930	-0.020	-0.020	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.081	-0.042	28.931	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.088	-0.029	32.331	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.005	0.011	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.063	-0.038	30.153	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.938	-0.961	29.689	0.235	0.235	0.000	0.000	0.000	0.000
305	A	508	HOH	0	-0.012	-0.061	27.039	0.011	0.011	0.000	0.000	0.000	0.000
306	A	513	HOH	0	-0.007	-0.026	11.503	0.035	0.035	0.000	0.000	0.000	0.000
307	A	547	HOH	0	-0.018	-0.014	43.492	0.002	0.002	0.000	0.000	0.000	0.000
308	A	552	HOH	0	-0.053	-0.046	36.201	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	556	HOH	0	-0.011	-0.021	21.838	0.004	0.004	0.000	0.000	0.000	0.000
310	A	557	HOH	0	0.020	0.025	17.582	0.024	0.024	0.000	0.000	0.000	0.000
311	A	558	HOH	0	-0.056	-0.049	43.315	0.001	0.001	0.000	0.000	0.000	0.000
312	A	562	HOH	0	-0.018	-0.029	20.453	0.007	0.007	0.000	0.000	0.000	0.000
313	A	563	HOH	0	-0.071	-0.055	22.873	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	578	HOH	0	-0.024	-0.025	13.051	0.009	0.009	0.000	0.000	0.000	0.000
315	A	581	HOH	0	-0.003	-0.007	16.093	-0.045	-0.045	0.000	0.000	0.000	0.000
316	A	587	HOH	0	-0.025	-0.025	17.994	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	594	HOH	0	-0.016	-0.006	8.481	-0.226	-0.226	0.000	0.000	0.000	0.000
318	A	600	HOH	0	-0.007	-0.017	21.381	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	608	HOH	0	0.036	0.023	24.380	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	619	HOH	0	-0.036	-0.026	23.927	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	628	HOH	0	-0.008	-0.011	16.545	0.032	0.032	0.000	0.000	0.000	0.000
322	A	634	HOH	0	-0.005	-0.004	43.516	0.001	0.001	0.000	0.000	0.000	0.000
323	A	636	HOH	0	-0.033	-0.036	9.163	0.066	0.066	0.000	0.000	0.000	0.000
324	A	645	HOH	0	-0.011	-0.027	23.829	0.007	0.007	0.000	0.000	0.000	0.000
325	A	646	HOH	0	-0.022	-0.017	23.336	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	653	HOH	0	-0.006	-0.011	11.372	0.127	0.127	0.000	0.000	0.000	0.000
327	A	664	HOH	0	0.003	0.003	23.775	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	684	HOH	0	0.011	0.007	19.282	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	685	HOH	0	0.019	0.000	13.756	-0.050	-0.050	0.000	0.000	0.000	0.000
330	A	686	HOH	0	0.008	0.001	15.364	0.040	0.040	0.000	0.000	0.000	0.000
331	A	694	HOH	0	0.005	0.004	14.713	0.000	0.000	0.000	0.000	0.000	0.000
332	A	700	HOH	0	0.034	0.020	40.869	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	705	HOH	0	0.025	0.016	41.427	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	714	HOH	0	0.021	0.013	27.043	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #335(A:404:T5V )