FMO DATABASE

FMODB ID: 1J12Z

Calculation Name: 7D6H-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 7D6H

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	352
LigandCharge	G65=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4751319.365567
FMO2-HF: Nuclear repulsion	4620834.032003
FMO2-HF: Total energy	-130485.333564
FMO2-MP2: Total energy	-130857.687822

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ARG )

Summations of interaction energy for fragment #1(A:1:ARG )

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.
21.169	21.079	0.148	1.388	-1.445	0.002

Interaction energy analysis for fragmet #1(A:1:ARG )

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 : 0.879

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].
3	A	3	VAL	0	0.008	0.022	3.253	12.148	12.058	0.148	1.388	-1.445	0.002
4	A	4	ARG	1	0.926	0.953	5.688	24.784	24.784	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.017	-0.018	8.204	2.171	2.171	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.012	-0.001	10.667	0.497	0.497	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.951	0.984	14.092	15.758	15.758	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.025	-0.009	16.390	0.696	0.696	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.023	0.013	19.600	-0.398	-0.398	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.007	0.009	21.963	0.172	0.172	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.016	0.005	24.362	0.273	0.273	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.014	-0.003	28.050	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.715	-0.817	31.251	-9.266	-9.266	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.063	-0.029	30.995	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.005	0.030	32.072	0.060	0.060	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.036	-0.027	30.438	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.034	-0.006	25.620	-0.218	-0.218	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.031	-0.023	23.557	-0.471	-0.471	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.047	-0.048	18.071	-0.352	-0.352	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.015	0.001	17.605	-0.806	-0.806	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.017	-0.015	11.053	-0.157	-0.157	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.007	0.008	13.884	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.766	-0.875	9.542	-30.652	-30.652	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.052	-0.031	10.519	1.815	1.815	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.090	-0.059	8.563	1.794	1.794	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.014	0.001	10.724	0.885	0.885	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.017	-0.032	13.924	0.118	0.118	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.077	0.009	17.503	-0.680	-0.680	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.016	-0.004	19.769	0.083	0.083	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.064	-0.031	15.180	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.012	0.007	14.908	-1.170	-1.170	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.043	0.010	18.672	0.081	0.081	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.046	0.054	21.950	0.672	0.672	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.016	-0.026	24.355	-0.284	-0.284	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.027	0.024	23.110	-0.167	-0.167	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.024	-0.022	25.961	0.162	0.162	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.007	0.011	24.466	-0.218	-0.218	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.865	-0.922	27.762	-10.331	-10.331	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.037	0.018	31.357	0.329	0.329	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.081	-0.030	28.732	0.162	0.162	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.748	-0.839	27.349	-11.320	-11.320	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	-0.006	22.958	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.052	0.017	22.514	-0.685	-0.685	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.797	0.874	21.894	10.390	10.390	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.029	-0.014	20.149	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.886	0.944	12.988	18.312	18.312	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.030	0.029	14.756	0.795	0.795	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.056	-0.033	15.690	0.153	0.153	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.096	0.035	14.945	-1.091	-1.091	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.023	-0.009	17.541	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	51	HIS	0	0.017	0.019	19.371	0.118	0.118	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.825	-0.902	15.937	-18.779	-18.779	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.056	-0.031	19.427	0.649	0.649	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.907	0.964	21.652	12.538	12.538	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.038	0.017	23.123	-0.620	-0.620	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.035	-0.015	22.016	0.308	0.308	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.045	0.015	25.796	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.026	-0.012	24.205	-0.312	-0.312	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.015	-0.015	27.601	0.456	0.456	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.003	-0.010	28.821	-0.313	-0.313	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.062	-0.022	25.183	0.223	0.223	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.754	-0.874	26.534	-11.515	-11.515	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.881	-0.947	28.683	-9.445	-9.445	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.030	-0.024	28.383	0.403	0.403	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.008	26.312	0.331	0.331	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.871	0.943	30.691	9.831	9.831	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.006	0.001	33.806	0.314	0.314	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.769	-0.854	30.530	-10.179	-10.179	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.001	-0.009	33.959	0.219	0.219	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.030	-0.016	35.628	0.266	0.266	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.888	-0.949	38.135	-7.408	-7.408	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.020	-0.030	37.143	0.160	0.160	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.067	-0.068	34.791	0.268	0.268	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.041	0.001	40.740	0.358	0.358	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.016	-0.005	40.296	0.177	0.177	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.042	0.019	39.294	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.807	-0.860	39.768	-7.944	-7.944	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.038	0.003	36.278	-0.183	-0.183	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.059	-0.028	35.779	-0.261	-0.261	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.017	0.012	37.539	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.061	0.022	32.303	0.051	0.051	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.015	0.019	33.655	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.808	0.905	34.570	7.705	7.705	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.018	-0.001	36.128	0.124	0.124	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.019	0.007	32.143	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.050	-0.044	34.938	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.009	0.002	36.067	0.111	0.111	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.031	0.024	34.991	0.115	0.115	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.032	-0.025	32.753	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.013	0.005	35.782	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.042	0.014	39.259	0.010	0.010	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.847	0.927	32.547	9.478	9.478	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.844	0.914	35.849	8.329	8.329	0.000	0.000	0.000	0.000
94	A	94	TRP	0	-0.099	-0.047	40.339	0.191	0.191	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.961	0.978	43.769	6.369	6.369	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.026	-0.013	43.393	0.138	0.138	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.052	-0.009	48.631	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.090	0.032	51.231	0.120	0.120	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.036	-0.016	54.339	0.076	0.076	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.016	-0.017	57.508	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.009	0.010	58.088	0.043	0.043	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.015	0.020	56.014	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.007	0.001	49.526	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.015	-0.002	52.908	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.010	-0.016	47.933	-0.157	-0.157	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.887	0.958	47.926	6.477	6.477	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.014	0.027	49.337	-0.183	-0.183	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.022	-0.029	45.844	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.815	-0.885	43.690	-7.056	-7.056	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.012	-0.002	46.744	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.066	0.056	47.424	0.197	0.197	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.007	0.005	50.031	0.056	0.056	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.001	-0.029	48.544	0.078	0.078	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.006	0.007	47.362	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.001	0.007	51.547	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.025	0.012	53.193	0.054	0.054	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.036	0.033	53.136	0.061	0.061	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.008	-0.005	49.734	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.006	0.000	53.213	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.019	-0.019	56.435	0.114	0.114	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.001	0.001	51.908	0.047	0.047	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.084	-0.048	53.856	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.070	-0.021	56.320	0.178	0.178	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.032	0.000	57.764	0.111	0.111	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.838	-0.875	58.101	-5.197	-5.197	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.003	-0.008	53.875	0.035	0.035	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.859	0.924	50.650	6.213	6.213	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.023	-0.004	48.368	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.048	0.018	48.593	0.024	0.024	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.078	0.057	43.670	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.031	0.021	40.907	0.086	0.086	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.026	0.037	40.060	0.013	0.013	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.009	-0.013	41.393	0.027	0.027	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.108	-0.052	44.902	0.198	0.198	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.804	-0.867	40.346	-7.680	-7.680	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.017	-0.012	41.959	0.038	0.038	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.040	0.008	43.425	0.083	0.083	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.023	-0.001	44.726	0.194	0.194	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.890	0.930	38.072	8.056	8.056	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.019	-0.010	45.051	0.056	0.056	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.888	0.950	47.356	6.446	6.446	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.003	0.017	46.800	0.112	0.112	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.013	0.009	48.386	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.903	-0.925	42.247	-7.620	-7.620	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.027	0.013	43.985	-0.100	-0.100	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.009	0.026	40.533	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.055	0.034	37.608	-0.153	-0.153	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.036	0.026	40.973	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.002	-0.009	44.407	0.117	0.117	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.021	-0.002	39.953	0.037	0.037	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.020	0.013	39.722	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.008	0.011	42.879	0.075	0.075	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.013	0.001	43.419	0.058	0.058	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.000	0.006	41.086	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.006	-0.047	42.959	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.050	-0.011	45.488	0.148	0.148	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.069	-0.036	44.384	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.813	0.911	45.677	6.627	6.627	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.026	-0.028	41.596	-0.176	-0.176	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.007	-0.010	41.379	0.174	0.174	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.030	-0.007	43.873	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.857	-0.883	46.441	-6.563	-6.563	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.009	0.009	48.386	0.013	0.013	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.039	0.017	51.915	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.817	-0.917	52.951	-5.387	-5.387	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.009	0.006	55.365	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.861	0.912	56.887	5.394	5.394	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.852	-0.926	54.168	-5.784	-5.784	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.035	-0.039	51.335	-0.139	-0.139	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.030	-0.025	53.149	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.004	0.008	55.267	0.026	0.026	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.012	-0.002	49.613	-0.069	-0.069	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.015	-0.017	49.001	-0.087	-0.087	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.001	-0.030	51.788	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.025	0.002	50.655	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.002	0.017	46.337	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.011	-0.011	50.033	-0.104	-0.104	0.000	0.000	0.000	0.000
178	A	178	ASN	0	-0.109	-0.051	52.769	0.133	0.133	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.051	0.010	54.785	0.089	0.089	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.811	-0.887	56.175	-5.645	-5.645	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.024	-0.014	59.163	0.080	0.080	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.025	0.008	61.433	0.105	0.105	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.889	0.942	63.727	4.513	4.513	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.833	0.932	66.840	4.831	4.831	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.019	0.001	69.304	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.004	0.001	70.600	0.033	0.033	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.021	-0.013	74.380	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.004	0.001	75.723	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.061	0.032	78.770	0.028	0.028	0.000	0.000	0.000	0.000
190	A	190	CYS	0	-0.088	-0.036	82.464	0.017	0.017	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.900	0.944	84.194	3.852	3.852	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.012	-0.002	86.669	0.030	0.030	0.000	0.000	0.000	0.000
193	A	193	CYS	0	0.021	-0.020	82.688	0.026	0.026	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.061	0.055	84.897	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.009	-0.001	82.198	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.005	-0.003	76.150	0.038	0.038	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.016	0.009	75.453	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.012	-0.003	70.256	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.006	-0.009	68.389	0.027	0.027	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.011	0.000	65.850	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.840	0.880	62.760	5.115	5.115	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.063	0.050	59.985	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.057	0.021	56.375	0.068	0.068	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.888	-0.952	59.740	-5.299	-5.299	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.070	-0.033	62.827	0.111	0.111	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.016	0.009	60.772	0.089	0.089	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.017	0.018	59.129	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.037	-0.023	63.848	0.075	0.075	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.010	0.004	64.337	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.022	-0.021	67.122	0.046	0.046	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.047	-0.027	70.461	0.071	0.071	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.079	0.047	67.876	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.008	0.022	70.759	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.008	-0.056	71.379	0.023	0.023	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.776	-0.882	73.181	-4.036	-4.036	0.000	0.000	0.000	0.000
216	A	216	GLN	0	-0.024	-0.026	76.475	0.057	0.057	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.013	-0.003	70.930	0.033	0.033	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.849	0.948	73.687	4.378	4.378	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.850	0.935	77.530	4.044	4.044	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.003	0.000	79.047	0.048	0.048	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.050	-0.017	74.648	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.028	0.025	78.119	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.011	0.005	74.467	-0.064	-0.064	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.039	0.014	75.614	0.065	0.065	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.024	-0.021	77.381	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.071	0.022	76.630	0.027	0.027	0.000	0.000	0.000	0.000
227	A	227	CYS	0	-0.041	0.026	79.213	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.050	0.033	81.758	0.050	0.050	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.879	0.923	82.945	3.664	3.664	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.015	0.007	80.079	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.052	-0.031	79.849	0.060	0.060	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.024	-0.029	80.488	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.936	0.984	71.524	4.488	4.488	0.000	0.000	0.000	0.000
234	A	234	TYR	0	0.052	0.034	77.037	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.010	0.007	71.993	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.011	-0.002	75.316	0.058	0.058	0.000	0.000	0.000	0.000
237	A	237	GLN	0	0.021	0.004	71.925	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.000	0.001	67.066	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.875	-0.904	66.873	-4.665	-4.665	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.049	0.000	64.193	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.027	0.035	61.414	0.071	0.071	0.000	0.000	0.000	0.000
242	A	242	PHE	0	0.040	0.023	59.182	0.030	0.030	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.037	0.001	64.709	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	MET	0	0.008	0.025	59.789	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	245	MET	0	-0.082	0.011	64.592	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.051	0.000	63.338	-0.028	-0.028	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.009	-0.015	66.093	0.073	0.073	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.010	0.000	65.876	-0.064	-0.064	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.013	0.023	64.362	0.059	0.059	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.007	0.003	67.104	0.056	0.056	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.045	-0.027	70.555	0.008	0.008	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.008	-0.002	71.187	0.077	0.077	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.882	-0.937	72.484	-4.163	-4.163	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.051	-0.015	68.198	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.817	0.889	72.742	4.164	4.164	0.000	0.000	0.000	0.000
256	A	256	HIS	0	-0.003	-0.014	72.063	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.024	0.013	72.478	0.061	0.061	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.094	-0.056	73.544	0.016	0.016	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.051	-0.029	67.253	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.007	0.000	64.019	0.041	0.041	0.000	0.000	0.000	0.000
261	A	261	CYS	0	-0.008	-0.003	62.390	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.000	0.002	64.211	0.037	0.037	0.000	0.000	0.000	0.000
263	A	263	SER	0	0.019	0.029	60.458	-0.106	-0.106	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.750	-0.841	62.353	-4.817	-4.817	0.000	0.000	0.000	0.000
265	A	265	TYR	0	-0.023	-0.016	58.130	-0.111	-0.111	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.027	-0.030	61.943	0.131	0.131	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.018	-0.007	61.599	-0.095	-0.095	0.000	0.000	0.000	0.000
268	A	268	ASN	0	-0.020	-0.013	61.150	0.025	0.025	0.000	0.000	0.000	0.000
269	A	269	TYR	0	0.030	0.005	60.372	-0.082	-0.082	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.012	0.005	57.572	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.010	-0.008	56.392	-0.134	-0.134	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.052	0.029	57.095	0.131	0.131	0.000	0.000	0.000	0.000
273	A	273	HIS	0	-0.081	-0.035	55.796	-0.173	-0.173	0.000	0.000	0.000	0.000
274	A	274	TYR	0	0.061	0.022	56.512	0.080	0.080	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.825	0.916	58.216	5.066	5.066	0.000	0.000	0.000	0.000
276	A	276	HIS	0	0.047	0.017	59.095	0.059	0.059	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.003	0.000	61.176	0.035	0.035	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.007	-0.028	62.814	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.028	0.023	65.129	0.085	0.085	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.879	0.932	63.905	4.998	4.998	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.778	-0.865	68.246	-4.711	-4.711	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.032	-0.017	69.686	0.112	0.112	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.041	0.005	69.136	-0.071	-0.071	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.069	-0.063	64.343	0.010	0.010	0.000	0.000	0.000	0.000
285	A	285	CYS	0	-0.012	-0.003	64.133	-0.057	-0.057	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.003	0.003	57.757	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.791	-0.859	57.809	-5.450	-5.450	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.040	0.020	54.351	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.022	-0.007	53.109	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.043	-0.005	55.083	0.054	0.054	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.023	0.017	58.705	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.016	-0.007	61.780	0.069	0.069	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.998	0.992	65.488	4.514	4.514	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.045	-0.036	68.538	0.017	0.017	0.000	0.000	0.000	0.000
295	A	295	SER	0	0.048	0.018	71.870	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.815	-0.891	74.672	-4.152	-4.152	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.033	-0.038	66.612	-0.053	-0.053	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.945	0.982	72.249	4.233	4.233	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.031	0.026	69.107	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	300	PRO	0	-0.037	-0.012	66.078	0.055	0.055	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.010	0.010	66.112	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	302	THR	0	0.017	-0.028	62.379	0.041	0.041	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.798	-0.865	61.849	-5.213	-5.213	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.013	-0.006	64.586	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.014	0.003	60.103	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	306	TYR	0	-0.001	-0.035	65.316	0.080	0.080	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.832	0.902	64.746	4.885	4.885	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.801	-0.871	67.202	-4.438	-4.438	0.000	0.000	0.000	0.000
309	A	309	ASN	0	-0.037	-0.036	67.529	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.054	0.003	69.097	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.036	-0.026	71.867	0.065	0.065	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.000	-0.018	74.496	-0.041	-0.041	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.043	-0.011	77.377	0.057	0.057	0.000	0.000	0.000	0.000
314	A	314	THR	0	-0.003	-0.009	79.873	0.020	0.020	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.045	-0.015	81.456	0.065	0.065	0.000	0.000	0.000	0.000
316	A	316	LYS	0	-0.007	0.002	83.790	-0.057	-0.057	0.000	0.000	0.000	0.000
317	A	529	HOH	0	-0.014	-0.004	78.318	0.008	0.008	0.000	0.000	0.000	0.000
318	A	530	HOH	0	-0.004	-0.007	56.010	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	562	HOH	0	0.007	-0.024	30.671	-0.080	-0.080	0.000	0.000	0.000	0.000
320	A	573	HOH	0	0.039	0.031	23.448	-0.269	-0.269	0.000	0.000	0.000	0.000
321	A	576	HOH	0	-0.056	-0.039	30.920	0.023	0.023	0.000	0.000	0.000	0.000
322	A	578	HOH	0	-0.048	-0.033	58.381	0.007	0.007	0.000	0.000	0.000	0.000
323	A	587	HOH	0	-0.022	-0.034	25.863	0.193	0.193	0.000	0.000	0.000	0.000
324	A	589	HOH	0	0.005	0.009	54.139	-0.046	-0.046	0.000	0.000	0.000	0.000
325	A	596	HOH	0	-0.031	-0.027	62.170	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	598	HOH	0	-0.059	-0.048	35.275	0.065	0.065	0.000	0.000	0.000	0.000
327	A	607	HOH	0	-0.045	-0.037	55.029	-0.049	-0.049	0.000	0.000	0.000	0.000
328	A	610	HOH	0	-0.006	-0.015	46.980	0.004	0.004	0.000	0.000	0.000	0.000
329	A	614	HOH	0	-0.006	-0.014	63.736	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	634	HOH	0	0.007	-0.003	63.358	0.012	0.012	0.000	0.000	0.000	0.000
331	A	636	HOH	0	-0.038	-0.039	43.411	-0.054	-0.054	0.000	0.000	0.000	0.000
332	A	637	HOH	0	-0.048	-0.034	39.438	-0.027	-0.027	0.000	0.000	0.000	0.000
333	A	646	HOH	0	0.002	-0.007	46.880	-0.062	-0.062	0.000	0.000	0.000	0.000
334	A	648	HOH	0	-0.021	-0.024	52.316	0.027	0.027	0.000	0.000	0.000	0.000
335	A	652	HOH	0	0.005	0.004	39.930	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	657	HOH	0	0.010	-0.024	66.372	0.008	0.008	0.000	0.000	0.000	0.000
337	A	658	HOH	0	-0.026	-0.048	62.710	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	661	HOH	0	-0.015	-0.035	28.432	0.079	0.079	0.000	0.000	0.000	0.000
339	A	674	HOH	0	-0.019	-0.016	35.568	-0.053	-0.053	0.000	0.000	0.000	0.000
340	A	680	HOH	0	-0.023	-0.021	51.938	0.058	0.058	0.000	0.000	0.000	0.000
341	A	684	HOH	0	0.043	0.030	92.743	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	686	HOH	0	-0.006	-0.015	46.451	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	688	HOH	0	-0.030	-0.026	30.716	-0.072	-0.072	0.000	0.000	0.000	0.000
344	A	690	HOH	0	0.003	-0.001	62.993	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	696	HOH	0	-0.004	-0.016	57.196	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	702	HOH	0	0.028	0.020	72.990	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	715	HOH	0	0.027	0.018	54.224	-0.049	-0.049	0.000	0.000	0.000	0.000
348	A	724	HOH	0	-0.006	-0.014	39.844	0.071	0.071	0.000	0.000	0.000	0.000
349	A	744	HOH	0	0.008	0.006	61.226	-0.043	-0.043	0.000	0.000	0.000	0.000
350	A	769	HOH	0	-0.005	-0.003	67.521	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	784	HOH	0	0.018	-0.014	54.858	-0.029	-0.029	0.000	0.000	0.000	0.000
352	A	800	HOH	0	0.032	0.014	49.139	0.044	0.044	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ARG )