FMO DATABASE

FMODB ID: 2KQ9R

Calculation Name: 5RHD-A-Xray170

Preferred Name:

Target Type:

Ligand Name: 1-[4-(methylsulfonyl)phenyl]piperazine

ligand 3-letter code: US7

PDB ID: 5RHD

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	331
LigandCharge	US7=1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4426142.328356
FMO2-HF: Nuclear repulsion	4301946.310636
FMO2-HF: Total energy	-124196.01772
FMO2-MP2: Total energy	-124544.513591

3D Structure

Snapshot

Ligand structure

US7

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.
-233.841	-223.895	61.841	-25.827	-45.959	0.153

Interactive mode: IFIE and PIEDA for fragment #331(A:408:US7 )

Summations of interaction energy for fragment #331(A:408:US7 )

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.
-233.841	-223.895	61.841	-25.827	-45.959	-0.153

Interaction energy analysis for fragmet #331(A:408:US7 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.932

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	0.003	0.004	39.441	0.035	0.035	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.035	-0.009	36.629	-0.090	-0.090	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.003	-0.010	30.182	-0.051	-0.051	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.949	0.963	28.718	8.772	8.772	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.948	0.985	22.213	10.420	10.420	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.042	-0.009	26.181	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.037	0.022	22.518	-0.118	-0.118	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.010	-0.013	23.609	0.403	0.403	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.003	24.474	-0.345	-0.345	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.003	-0.026	21.664	-0.077	-0.077	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.025	22.920	-0.428	-0.428	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.931	0.954	24.483	10.086	10.086	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.039	0.027	18.674	-0.247	-0.247	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.916	19.902	-13.405	-13.405	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.087	-0.033	20.244	-0.428	-0.428	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.022	-0.012	19.045	0.263	0.263	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.057	0.010	13.685	-0.650	-0.650	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.004	0.002	13.383	0.723	0.723	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.011	-0.003	10.867	-1.641	-1.641	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.017	8.390	1.566	1.566	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.018	0.011	7.630	-4.434	-4.434	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.028	0.003	6.230	4.577	4.577	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.021	-0.007	5.749	-6.391	-6.391	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.019	5.848	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.014	0.032	1.868	-25.751	-28.799	11.962	-3.791	-5.124	-0.032
26	A	26	THR	0	0.023	-0.002	3.908	4.910	5.289	0.001	-0.189	-0.190	-0.001
27	A	27	LEU	0	-0.061	-0.029	3.376	-3.313	-2.888	0.024	-0.066	-0.382	0.000
28	A	28	ASN	0	-0.054	-0.029	6.551	5.155	5.155	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.006	9.262	-2.160	-2.160	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	0.001	11.692	1.358	1.358	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.025	15.084	-0.139	-0.139	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.004	0.001	17.764	0.744	0.744	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.786	-0.876	20.759	-12.437	-12.437	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.929	-0.960	21.830	-13.433	-13.433	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.003	16.970	-0.570	-0.570	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.006	12.723	0.098	0.098	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.009	13.306	-0.816	-0.816	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.008	7.604	0.151	0.151	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.029	5.325	1.574	1.574	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.856	0.896	6.228	24.555	24.555	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.042	-0.034	2.384	-19.486	-16.516	5.902	-2.233	-6.638	-0.025
42	A	42	VAL	0	-0.001	-0.013	2.331	-28.934	-26.814	3.465	-2.474	-3.112	-0.031
43	A	43	ILE	0	-0.043	-0.035	3.446	-2.382	-2.242	-0.002	0.108	-0.246	0.000
44	A	44	CYS	0	-0.074	-0.008	2.892	8.871	10.267	0.128	-0.401	-1.122	-0.001
45	A	45	THR	0	0.037	0.029	1.863	-40.574	-41.432	9.941	-4.909	-4.174	-0.062
46	A	46	SER	0	0.007	-0.042	2.616	-12.056	-9.087	1.136	-1.608	-2.497	-0.012
47	A	47	GLU	-1	-0.942	-0.951	3.536	-24.694	-24.774	0.028	0.368	-0.316	0.000
48	A	48	ASP	-1	-0.800	-0.912	5.298	-39.820	-39.820	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.018	-0.005	2.240	-2.868	-0.951	7.935	-2.307	-7.544	0.007
50	A	50	LEU	0	0.012	0.025	4.961	4.332	4.498	0.000	-0.012	-0.153	0.000
51	A	51	ASN	0	-0.086	-0.041	7.551	3.437	3.437	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.032	0.050	6.855	1.439	1.439	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.026	9.274	1.794	1.794	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.024	-0.047	5.721	-2.275	-2.275	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.889	-0.948	10.734	-19.799	-19.799	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.911	-0.958	13.999	-19.200	-19.200	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.059	-0.039	7.259	0.396	0.396	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.009	-0.015	10.706	-0.688	-0.688	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.025	12.286	1.077	1.077	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.865	0.937	12.591	20.266	20.266	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.884	0.966	8.497	33.615	33.615	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.009	13.480	1.976	1.976	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.026	14.883	-1.930	-1.930	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.048	0.056	15.690	-0.408	-0.408	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.012	11.734	0.212	0.212	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.009	8.906	-2.768	-2.768	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.003	0.005	11.325	2.220	2.220	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.020	12.118	-1.822	-1.822	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.007	14.281	0.920	0.920	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.066	0.035	15.827	-0.714	-0.714	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	0.011	18.490	0.937	0.937	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.023	18.898	-1.315	-1.315	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.011	-0.002	20.942	0.369	0.369	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.035	-0.013	16.117	-1.787	-1.787	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.022	0.018	17.613	0.840	0.840	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.928	0.978	18.356	12.530	12.530	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.007	14.923	0.350	0.350	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.045	18.279	0.360	0.360	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.028	-0.016	18.786	0.751	0.751	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.023	13.998	-1.132	-1.132	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.027	-0.001	15.156	0.945	0.945	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.048	0.044	12.221	-2.382	-2.382	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.017	14.137	1.319	1.319	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.024	14.581	-0.532	-0.532	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.036	-0.016	9.681	-1.033	-1.033	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.020	9.528	-3.209	-3.209	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.006	8.236	1.057	1.057	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.961	11.486	16.817	16.817	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.020	10.951	0.396	0.396	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.955	0.996	15.133	13.634	13.634	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.001	-0.012	17.374	-0.366	-0.366	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.916	-0.966	20.025	-12.562	-12.562	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.015	22.634	0.802	0.802	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.029	0.002	22.646	-0.597	-0.597	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.038	-0.036	20.995	0.756	0.756	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.008	23.563	0.399	0.399	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.889	0.942	23.926	12.907	12.907	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.002	0.004	23.782	-0.467	-0.467	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.028	0.006	23.766	0.566	0.566	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.926	26.302	8.991	8.991	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.052	22.462	-0.297	-0.297	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.973	0.979	24.581	10.358	10.358	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.019	19.055	-0.392	-0.392	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.012	-0.015	21.118	0.507	0.507	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.907	16.276	14.088	14.088	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.024	17.769	0.609	0.609	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.011	20.243	-0.281	-0.281	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.018	0.007	19.590	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	-0.004	20.481	0.448	0.448	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.017	21.719	0.256	0.256	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.032	-0.039	20.484	-0.458	-0.458	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	0.000	14.809	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.000	19.716	0.160	0.160	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	0.005	13.422	-0.501	-0.501	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.004	0.020	16.289	0.534	0.534	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.036	13.448	-1.223	-1.223	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.027	0.009	12.792	1.440	1.440	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.045	0.032	10.221	-1.994	-1.994	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.007	10.239	-0.401	-0.401	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.023	11.696	1.282	1.282	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.077	-0.025	13.527	1.887	1.887	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.021	-0.019	15.507	-0.684	-0.684	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.073	-0.036	16.027	0.454	0.454	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	0.003	17.848	0.794	0.794	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.003	17.974	-0.650	-0.650	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.011	0.010	12.984	0.592	0.592	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.039	0.037	19.131	-0.630	-0.630	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.023	0.003	15.719	-0.185	-0.185	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.030	0.011	17.691	0.366	0.366	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.026	0.027	14.142	-0.496	-0.496	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.729	0.833	15.494	11.805	11.805	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.009	17.536	-0.339	-0.339	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.015	15.022	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.031	-0.034	14.417	-0.584	-0.584	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	-0.018	10.786	-0.789	-0.789	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.006	-0.011	10.967	0.561	0.561	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.911	0.962	11.266	11.422	11.422	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.039	0.013	11.425	0.352	0.352	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.061	-0.034	12.386	0.195	0.195	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.017	-0.024	8.001	-0.468	-0.468	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.068	0.045	8.348	0.175	0.175	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.038	0.017	5.481	-2.005	-1.826	0.000	-0.006	-0.173	0.000
143	A	143	GLY	0	0.035	0.010	5.971	1.737	1.737	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.017	-0.016	7.095	0.653	0.653	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.040	0.007	3.774	-1.390	-0.678	0.148	-0.194	-0.666	-0.001
146	A	146	GLY	0	0.072	0.018	6.293	-0.453	-0.453	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.049	-0.034	9.173	2.717	2.717	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.019	-0.019	11.480	-0.260	-0.260	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.006	-0.015	14.208	0.703	0.703	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.023	-0.028	16.331	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.028	-0.009	19.971	0.497	0.497	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.058	-0.024	23.541	-0.241	-0.241	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.929	-0.948	26.634	-8.864	-8.864	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.048	0.019	30.039	0.057	0.057	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.896	-0.941	30.795	-9.369	-9.369	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.083	-0.033	28.529	-0.404	-0.404	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.011	-0.001	22.326	0.063	0.063	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.001	0.004	23.600	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.009	18.235	-0.128	-0.128	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.006	0.001	17.559	0.248	0.248	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.027	9.095	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.042	9.579	-0.729	-0.729	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.024	5.735	-0.269	-0.269	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.028	-0.006	5.206	-6.809	-6.809	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.005	0.004	2.396	-15.389	-11.865	4.316	-2.392	-5.448	0.003
166	A	166	GLU	-1	-0.852	-0.925	1.752	-20.497	-28.017	14.314	-3.589	-3.205	0.021
167	A	167	LEU	0	-0.042	-0.015	3.254	-4.175	-2.225	0.313	-0.917	-1.348	-0.009
168	A	168	PRO	0	0.002	-0.014	4.666	0.621	0.703	0.000	-0.002	-0.080	0.000
169	A	169	THR	0	-0.040	-0.028	6.376	0.451	0.451	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.034	0.031	7.868	0.582	0.582	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	0.001	8.924	0.177	0.177	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.026	-0.020	6.198	-0.344	-0.344	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.027	0.011	6.432	0.500	0.500	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.035	0.001	6.977	-1.879	-1.879	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.029	-0.002	9.287	0.423	0.423	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.750	-0.859	12.076	-15.678	-15.678	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.034	-0.048	14.543	-1.318	-1.318	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.966	-0.965	16.403	-13.800	-13.800	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.020	-0.014	13.266	-0.316	-0.316	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	0.000	13.514	-1.330	-1.330	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.036	-0.005	6.893	-0.071	-0.071	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.026	12.516	1.614	1.614	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.000	12.565	-0.483	-0.483	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.032	-0.020	12.944	-0.306	-0.306	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.002	8.393	-0.390	-0.390	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.015	7.466	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.720	-0.831	5.799	-31.630	-31.630	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.885	0.923	5.294	20.962	20.962	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.011	-0.006	2.210	-7.961	-5.387	2.204	-1.412	-3.367	-0.010
190	A	190	THR	0	-0.009	-0.021	3.465	2.985	2.934	0.026	0.199	-0.174	0.000
191	A	191	ALA	0	-0.008	-0.002	5.773	-0.137	-0.137	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.014	5.191	2.259	2.259	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.001	8.177	0.039	0.039	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.015	0.009	10.919	0.070	0.070	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.021	0.011	12.710	0.390	0.390	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.014	16.391	-0.214	-0.214	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.836	-0.903	16.987	-11.759	-11.759	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.036	-0.050	18.929	0.143	0.143	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.010	0.004	21.780	-0.229	-0.229	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	-0.002	20.975	0.204	0.204	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.004	-0.042	25.131	0.093	0.093	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.003	27.968	0.180	0.180	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	0.008	24.330	0.353	0.353	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.005	0.026	27.539	0.127	0.127	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.007	-0.007	29.668	0.196	0.196	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.019	0.018	30.621	0.176	0.176	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.005	0.000	29.726	0.177	0.177	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.006	31.821	0.145	0.145	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.017	-0.037	34.892	0.151	0.151	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.017	33.648	0.141	0.141	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	0.000	35.190	0.110	0.110	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.031	-0.009	36.712	0.166	0.166	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.045	-0.020	37.935	0.144	0.144	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.059	-0.049	36.776	0.118	0.118	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.001	0.008	39.699	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.839	-0.915	37.449	-6.909	-6.909	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.942	0.947	39.798	6.069	6.069	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.048	-0.030	36.841	0.164	0.164	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.011	-0.006	37.948	0.087	0.087	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.018	40.608	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	0.015	42.043	0.158	0.158	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.907	0.940	44.965	5.411	5.411	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.013	43.900	0.133	0.133	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	-0.004	44.205	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.039	-0.023	39.916	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.022	0.024	42.212	0.020	0.020	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.076	0.023	36.617	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.012	-0.010	37.849	-0.272	-0.272	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.895	38.768	-6.485	-6.485	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.026	0.010	33.073	-0.089	-0.089	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.057	0.010	33.887	-0.264	-0.264	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.045	0.003	34.067	-0.155	-0.155	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.005	-0.001	34.824	-0.105	-0.105	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.017	0.004	31.117	-0.146	-0.146	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	0.009	30.027	-0.174	-0.174	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.944	29.625	7.007	7.007	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.009	0.000	29.738	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.030	-0.004	24.571	-0.181	-0.181	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	0.002	25.479	-0.277	-0.277	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.899	-0.916	24.297	-9.646	-9.646	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.016	27.257	0.265	0.265	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	-0.013	30.222	-0.152	-0.152	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.029	-0.003	31.694	0.216	0.216	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.007	-0.021	34.376	0.074	0.074	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.837	-0.906	33.318	-7.864	-7.864	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.013	-0.008	28.735	0.151	0.151	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.006	-0.008	33.552	0.027	0.027	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.856	-0.922	37.130	-6.940	-6.940	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.052	-0.025	31.405	0.019	0.019	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.039	-0.020	33.214	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.033	36.404	0.135	0.135	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.015	37.869	0.153	0.153	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.006	0.011	34.611	0.091	0.091	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.040	-0.009	39.126	0.159	0.159	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.021	41.588	0.148	0.148	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.021	39.704	0.141	0.141	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.039	40.704	0.112	0.112	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	0.024	43.810	0.104	0.104	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.006	41.992	0.095	0.095	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.050	0.040	42.487	-0.151	-0.151	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.061	0.021	37.633	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.021	-0.020	39.440	-0.098	-0.098	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.815	-0.887	41.395	-6.028	-6.028	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.014	37.098	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.034	36.926	-0.152	-0.152	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.024	0.020	37.885	-0.065	-0.065	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.011	-0.001	39.356	0.047	0.047	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.017	-0.002	32.011	-0.050	-0.050	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.889	0.933	35.549	6.304	6.304	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.919	-0.977	37.297	-6.292	-6.292	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.028	-0.007	34.771	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.065	-0.022	31.044	-0.090	-0.090	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.067	-0.031	34.300	-0.061	-0.061	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.045	-0.018	37.239	0.094	0.094	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.022	34.680	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.008	-0.013	32.752	0.160	0.160	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.041	36.029	0.121	0.121	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.011	0.008	36.301	0.118	0.118	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.882	0.963	37.257	6.534	6.534	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.008	-0.015	33.722	-0.142	-0.142	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.022	33.542	0.195	0.195	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.028	-0.015	32.609	-0.210	-0.210	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.024	-0.002	32.022	-0.203	-0.203	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.027	27.843	-0.114	-0.114	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.015	-0.009	29.771	0.233	0.233	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.013	24.676	0.088	0.088	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.012	28.707	0.055	0.055	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.829	-0.893	25.216	-9.737	-9.737	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.833	22.706	-9.991	-9.991	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.821	-0.909	18.823	-11.916	-11.916	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.035	-0.009	23.366	-0.164	-0.164	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.024	25.293	0.332	0.332	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.042	-0.008	27.757	0.131	0.131	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.018	0.010	29.513	0.167	0.167	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.731	-0.837	26.114	-9.907	-9.907	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.001	29.714	0.112	0.112	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.020	0.012	32.489	0.182	0.182	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.930	0.963	28.138	9.590	9.590	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.001	-0.009	29.887	0.199	0.199	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.060	-0.034	33.519	0.142	0.142	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.075	-0.022	36.618	0.197	0.197	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.000	0.007	36.180	0.137	0.137	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.072	-0.040	33.516	0.027	0.027	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.935	-0.962	33.226	-8.957	-8.957	0.000	0.000	0.000	0.000
305	A	510	HOH	0	-0.011	-0.032	15.024	-0.157	-0.157	0.000	0.000	0.000	0.000
306	A	527	HOH	0	-0.012	-0.023	16.671	-0.321	-0.321	0.000	0.000	0.000	0.000
307	A	548	HOH	0	0.018	-0.011	19.180	-0.104	-0.104	0.000	0.000	0.000	0.000
308	A	554	HOH	0	-0.054	-0.045	44.996	0.024	0.024	0.000	0.000	0.000	0.000
309	A	558	HOH	0	-0.022	-0.029	24.518	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	569	HOH	0	-0.051	-0.032	25.565	0.059	0.059	0.000	0.000	0.000	0.000
311	A	572	HOH	0	-0.038	-0.029	16.542	0.506	0.506	0.000	0.000	0.000	0.000
312	A	577	HOH	0	-0.010	-0.029	27.497	-0.109	-0.109	0.000	0.000	0.000	0.000
313	A	583	HOH	0	-0.024	-0.022	16.142	-0.219	-0.219	0.000	0.000	0.000	0.000
314	A	586	HOH	0	-0.036	-0.035	6.329	-2.382	-2.382	0.000	0.000	0.000	0.000
315	A	590	HOH	0	-0.027	-0.024	25.928	0.131	0.131	0.000	0.000	0.000	0.000
316	A	596	HOH	0	-0.027	-0.024	39.936	0.056	0.056	0.000	0.000	0.000	0.000
317	A	597	HOH	0	0.018	0.014	12.185	-0.435	-0.435	0.000	0.000	0.000	0.000
318	A	598	HOH	0	0.035	0.021	18.307	0.375	0.375	0.000	0.000	0.000	0.000
319	A	611	HOH	0	0.010	0.007	21.846	0.110	0.110	0.000	0.000	0.000	0.000
320	A	613	HOH	0	0.014	0.013	18.796	-0.299	-0.299	0.000	0.000	0.000	0.000
321	A	624	HOH	0	-0.008	-0.012	10.888	-0.390	-0.390	0.000	0.000	0.000	0.000
322	A	630	HOH	0	0.015	-0.007	10.215	0.707	0.707	0.000	0.000	0.000	0.000
323	A	652	HOH	0	0.004	-0.004	11.711	0.294	0.294	0.000	0.000	0.000	0.000
324	A	654	HOH	0	0.010	0.005	13.481	-0.150	-0.150	0.000	0.000	0.000	0.000
325	A	670	HOH	0	-0.002	0.002	45.596	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	694	HOH	0	0.033	0.018	42.962	-0.036	-0.036	0.000	0.000	0.000	0.000
327	A	695	HOH	0	0.033	0.022	22.146	0.150	0.150	0.000	0.000	0.000	0.000
328	A	699	HOH	0	0.021	0.014	28.335	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	701	HOH	0	0.033	0.018	43.006	-0.034	-0.034	0.000	0.000	0.000	0.000
330	A	800	HOH	0	-0.031	-0.024	20.453	0.103	0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:408:US7 )