FMO DATABASE

FMODB ID: 222KR

Calculation Name: 7RBS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: zinc ion

ligand 3-letter code: ZN

PDB ID: 7RBS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-10-07

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	324
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4534765.576555
FMO2-HF: Nuclear repulsion	4407847.769338
FMO2-HF: Total energy	-126917.807216
FMO2-MP2: Total energy	-127280.066806

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:3:ARG )

Summations of interaction energy for fragment #1(A:3: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.
-29.974	-26.071	0.796	-1.742	-2.957	0

Interaction energy analysis for fragmet #1(A:3:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.983 / q_NPA : 0.990

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	5	ILE	0	-0.052	-0.018	3.881	-6.688	-4.351	-0.017	-1.219	-1.102	0.005
4	A	6	LYS	1	0.938	0.964	7.178	24.777	24.777	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.020	0.008	10.669	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	8	PHE	0	0.009	0.008	13.497	0.331	0.331	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.020	0.022	16.586	-0.185	-0.185	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.012	-0.003	18.966	0.435	0.435	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.019	0.003	22.785	-0.166	-0.166	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.767	-0.885	25.982	-10.981	-10.981	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.089	-0.053	24.472	-0.109	-0.109	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.063	-0.009	26.171	0.069	0.069	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.018	-0.024	25.857	-0.108	-0.108	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.051	-0.014	20.985	-0.346	-0.346	0.000	0.000	0.000	0.000
15	A	17	HIS	0	-0.030	-0.024	19.559	-0.313	-0.313	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.044	-0.035	14.007	-0.859	-0.859	0.000	0.000	0.000	0.000
17	A	19	GLN	0	0.013	0.014	13.509	-0.240	-0.240	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.035	-0.027	7.224	-0.993	-0.993	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.011	0.012	7.958	0.970	0.970	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.784	-0.876	4.948	-41.727	-41.727	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.029	-0.020	2.412	1.880	3.362	0.814	-0.514	-1.782	-0.005
22	A	24	SER	0	-0.073	-0.053	5.055	3.832	3.832	0.000	0.000	0.000	0.000
23	A	25	MET	0	-0.002	0.010	6.515	3.247	3.247	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.056	-0.050	9.557	-1.278	-1.278	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.091	0.028	11.533	-0.662	-0.662	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.004	-0.005	13.782	0.579	0.579	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.080	-0.037	12.690	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.024	-0.011	9.175	-0.678	-0.678	0.000	0.000	0.000	0.000
29	A	31	PHE	0	0.025	0.004	13.510	0.204	0.204	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.030	0.031	17.220	0.902	0.902	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.038	-0.038	19.010	-0.618	-0.618	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.027	0.011	16.249	-0.219	-0.219	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.051	-0.031	19.454	0.072	0.072	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.002	0.011	16.327	-0.299	-0.299	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.865	-0.936	19.820	-14.059	-14.059	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.046	0.013	23.369	0.444	0.444	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.075	-0.031	20.974	0.373	0.373	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.815	-0.882	21.003	-14.169	-14.169	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.023	-0.017	15.933	-0.172	-0.172	0.000	0.000	0.000	0.000
40	A	42	THR	0	0.030	0.006	16.045	-1.126	-1.126	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.926	0.945	16.518	12.830	12.830	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.000	0.015	13.370	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.886	0.939	9.152	24.870	24.870	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.019	0.016	7.372	0.799	0.799	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.053	-0.020	7.815	-1.140	-1.140	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.077	0.014	4.468	-6.296	-6.212	-0.001	-0.009	-0.073	0.000
47	A	49	SER	0	-0.043	-0.016	7.404	0.373	0.373	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.058	0.030	10.091	1.416	1.416	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.802	-0.885	8.270	-30.275	-30.275	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.000	-0.005	10.342	1.427	1.427	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.849	0.930	13.764	21.443	21.443	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.020	0.004	15.967	-0.928	-0.928	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.055	-0.028	13.969	0.043	0.043	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.056	0.026	18.850	0.135	0.135	0.000	0.000	0.000	0.000
55	A	57	VAL	0	-0.005	-0.012	18.951	-0.573	-0.573	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.012	-0.010	21.975	0.531	0.531	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.012	0.000	23.914	-0.268	-0.268	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.068	-0.025	20.562	0.458	0.458	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.773	-0.888	23.481	-11.928	-11.928	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.867	-0.932	25.633	-9.686	-9.686	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.045	-0.022	25.401	0.417	0.417	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.008	0.007	22.001	0.260	0.260	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.859	0.914	26.609	10.390	10.390	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.005	0.011	29.926	0.265	0.265	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.714	-0.822	26.201	-11.433	-11.433	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.002	0.001	29.311	0.120	0.120	0.000	0.000	0.000	0.000
67	A	69	PHE	0	-0.037	-0.012	31.026	0.201	0.201	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.845	-0.909	33.702	-8.112	-8.112	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.017	0.018	31.244	0.161	0.161	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.053	-0.060	28.779	0.240	0.240	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.059	-0.007	35.321	0.399	0.399	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.014	-0.003	35.134	0.272	0.272	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.024	0.010	34.764	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.806	-0.855	34.280	-8.953	-8.953	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.033	0.007	31.272	-0.225	-0.225	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.072	-0.054	30.451	-0.324	-0.324	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.006	0.013	31.536	-0.197	-0.197	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.053	0.012	25.940	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.034	0.029	27.679	-0.255	-0.255	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.824	0.884	28.702	8.523	8.523	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.028	-0.034	29.188	0.031	0.031	0.000	0.000	0.000	0.000
82	A	84	MET	0	-0.013	0.013	25.269	-0.193	-0.193	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.035	-0.013	27.817	-0.175	-0.175	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.024	0.016	29.223	0.043	0.043	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.057	0.022	27.011	0.050	0.050	0.000	0.000	0.000	0.000
86	A	88	ASN	0	-0.028	-0.016	25.456	-0.304	-0.304	0.000	0.000	0.000	0.000
87	A	89	HIS	0	0.037	0.014	28.117	-0.226	-0.226	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.032	0.010	31.590	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.865	0.943	24.302	12.870	12.870	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.761	0.872	28.543	10.652	10.652	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.054	-0.021	31.703	0.225	0.225	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.906	0.946	32.431	9.458	9.458	0.000	0.000	0.000	0.000
93	A	95	TYR	0	0.055	-0.003	34.615	0.229	0.229	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.020	0.003	38.880	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	97	GLN	0	0.030	0.012	39.666	0.180	0.180	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.015	-0.012	43.884	0.087	0.087	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.038	-0.025	47.279	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.053	0.031	43.816	0.078	0.078	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.050	0.003	44.153	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	102	THR	0	0.015	0.006	39.746	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	103	SER	0	0.008	-0.007	43.173	0.046	0.046	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.012	-0.018	39.020	-0.236	-0.236	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.902	0.960	39.212	8.233	8.233	0.000	0.000	0.000	0.000
104	A	106	TRP	0	0.025	0.018	40.953	-0.240	-0.240	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.005	-0.023	38.311	-0.091	-0.091	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.868	-0.925	36.748	-8.679	-8.679	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.048	-0.034	40.004	0.075	0.075	0.000	0.000	0.000	0.000
108	A	110	ASN	0	0.028	0.028	39.484	0.299	0.299	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.013	0.005	42.529	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	112	TYR	0	0.023	0.031	42.065	0.087	0.087	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.053	0.024	38.945	0.057	0.057	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.024	0.023	43.484	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.001	-0.009	44.443	0.085	0.085	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.017	0.018	44.963	0.094	0.094	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.019	-0.001	40.723	0.043	0.043	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.000	0.002	44.252	0.021	0.021	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.013	-0.014	46.925	0.127	0.127	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.006	0.004	43.768	0.086	0.086	0.000	0.000	0.000	0.000
119	A	121	GLN	0	-0.041	-0.014	43.951	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.071	-0.038	46.753	0.178	0.178	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.025	0.004	49.868	0.160	0.160	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.927	-0.967	49.643	-6.113	-6.113	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.009	-0.003	46.616	0.127	0.127	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.926	0.972	44.726	6.977	6.977	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.011	-0.013	42.127	0.094	0.094	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.001	-0.013	43.116	0.025	0.025	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.071	0.046	38.181	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	130	PRO	0	0.013	0.007	35.896	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.020	0.033	34.055	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.038	-0.020	35.231	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.027	0.007	38.352	0.116	0.116	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.785	-0.865	33.541	-9.312	-9.312	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.035	-0.024	34.987	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.008	-0.004	36.288	0.071	0.071	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.021	-0.025	38.716	0.213	0.213	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.845	0.922	32.814	9.734	9.734	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.017	-0.013	36.891	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.810	0.903	38.887	7.116	7.116	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.001	0.015	37.762	0.139	0.139	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.004	-0.004	38.429	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.980	-0.980	31.857	-9.996	-9.996	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.051	0.014	34.970	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.010	0.012	32.297	0.096	0.096	0.000	0.000	0.000	0.000
144	A	146	ASN	0	0.084	0.063	30.972	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	147	PHE	0	0.053	0.032	33.058	0.062	0.062	0.000	0.000	0.000	0.000
146	A	148	CYS	0	-0.017	-0.006	36.360	0.221	0.221	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.007	0.010	32.320	0.126	0.126	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.010	0.004	32.779	0.072	0.072	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.009	-0.004	35.604	0.156	0.156	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.011	-0.004	36.394	0.147	0.147	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.036	0.027	34.289	0.116	0.116	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.055	-0.060	36.330	0.043	0.043	0.000	0.000	0.000	0.000
153	A	155	CYS	0	-0.104	-0.039	39.120	0.238	0.238	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.072	-0.028	38.583	-0.038	-0.038	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.895	0.960	39.639	7.175	7.175	0.000	0.000	0.000	0.000
156	A	158	THR	0	-0.029	-0.028	35.189	-0.346	-0.346	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.025	-0.025	34.568	0.185	0.185	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.002	0.008	37.108	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.874	-0.914	39.742	-7.570	-7.570	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.006	-0.008	42.246	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.034	-0.001	45.351	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.843	-0.909	46.687	-6.048	-6.048	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.013	-0.002	48.531	-0.129	-0.129	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.964	0.981	49.506	5.729	5.729	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.885	-0.937	47.405	-6.722	-6.722	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.017	-0.030	44.135	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.017	-0.016	46.360	-0.154	-0.154	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.003	0.006	48.660	0.045	0.045	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.024	-0.004	44.428	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.001	-0.010	41.971	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.002	-0.019	45.266	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	174	GLN	0	-0.029	-0.006	46.309	0.169	0.169	0.000	0.000	0.000	0.000
173	A	175	HIS	0	0.010	0.020	41.516	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.014	-0.009	44.296	-0.148	-0.148	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.080	-0.038	46.970	0.177	0.177	0.000	0.000	0.000	0.000
176	A	178	LEU	0	0.020	0.000	49.337	0.056	0.056	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.805	-0.896	51.909	-6.090	-6.090	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.017	-0.014	54.664	0.159	0.159	0.000	0.000	0.000	0.000
179	A	181	CYS	0	-0.070	-0.002	55.398	0.089	0.089	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.836	0.903	57.999	4.987	4.987	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.846	0.943	60.616	5.290	5.290	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.003	0.010	63.813	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	185	LEU	0	0.021	0.008	65.385	0.022	0.022	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.077	0.036	69.295	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.022	-0.018	70.821	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.012	0.003	73.656	0.038	0.038	0.000	0.000	0.000	0.000
187	A	189	CYS	0	-0.085	-0.006	77.282	0.029	0.029	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.982	0.976	78.912	3.782	3.782	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.014	-0.036	81.182	0.031	0.031	0.000	0.000	0.000	0.000
190	A	192	CYS	0	0.062	0.027	76.242	0.027	0.027	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.026	0.036	79.460	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.003	-0.012	76.997	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	195	GLN	0	-0.012	-0.010	73.468	0.033	0.033	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.004	-0.001	71.411	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.030	-0.008	66.083	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.006	-0.011	64.366	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	LEU	0	-0.001	0.001	61.284	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.922	0.936	58.152	5.466	5.466	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.041	0.038	55.026	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.051	0.015	51.600	0.080	0.080	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.909	-0.957	54.562	-5.370	-5.370	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.061	-0.037	57.970	0.116	0.116	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.015	0.007	54.431	0.076	0.076	0.000	0.000	0.000	0.000
204	A	206	MET	0	0.007	0.018	53.331	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.031	-0.012	57.711	0.106	0.106	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.008	0.010	59.084	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.049	-0.033	61.213	0.068	0.068	0.000	0.000	0.000	0.000
208	A	210	THR	0	-0.055	-0.026	64.078	0.092	0.092	0.000	0.000	0.000	0.000
209	A	211	LEU	0	0.055	0.047	60.702	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.003	0.019	63.285	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	213	TYR	0	0.015	-0.041	63.792	0.019	0.019	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.802	-0.906	65.737	-4.670	-4.670	0.000	0.000	0.000	0.000
213	A	215	GLN	0	-0.067	-0.046	69.098	0.075	0.075	0.000	0.000	0.000	0.000
214	A	216	PHE	0	0.019	0.004	64.518	0.062	0.062	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.850	0.926	67.117	4.821	4.821	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.917	0.974	70.623	4.471	4.471	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.010	0.004	72.452	0.069	0.069	0.000	0.000	0.000	0.000
218	A	220	VAL	0	-0.042	-0.023	68.692	0.006	0.006	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.014	-0.012	72.117	0.028	0.028	0.000	0.000	0.000	0.000
220	A	222	ILE	0	0.000	-0.002	68.904	-0.076	-0.076	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.018	-0.009	70.327	0.075	0.075	0.000	0.000	0.000	0.000
222	A	224	CYS	0	-0.014	-0.002	71.732	-0.071	-0.071	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.088	0.023	72.368	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.076	-0.015	74.175	0.016	0.016	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.035	0.022	76.910	0.066	0.066	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.946	0.970	77.290	3.863	3.863	0.000	0.000	0.000	0.000
227	A	229	GLN	0	-0.018	-0.020	74.461	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.003	0.018	74.622	0.057	0.057	0.000	0.000	0.000	0.000
229	A	231	THR	0	0.019	0.014	74.804	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	232	LYS	1	0.934	0.987	66.231	4.824	4.824	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.055	0.026	71.154	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.020	0.003	65.820	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.027	-0.018	69.514	0.044	0.044	0.000	0.000	0.000	0.000
234	A	236	GLN	0	0.023	-0.008	66.907	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.033	-0.011	60.881	0.020	0.020	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.823	-0.880	62.186	-4.992	-4.992	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.024	-0.008	57.424	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.027	0.038	54.152	0.072	0.072	0.000	0.000	0.000	0.000
239	A	241	PHE	0	0.019	0.010	52.226	0.005	0.005	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.007	0.010	57.041	0.041	0.041	0.000	0.000	0.000	0.000
241	A	243	MET	0	-0.024	0.005	52.855	-0.066	-0.066	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.067	-0.018	57.300	0.109	0.109	0.000	0.000	0.000	0.000
243	A	245	SER	0	0.018	-0.017	56.463	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	246	ALA	0	0.001	-0.022	59.366	0.107	0.107	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.002	0.003	60.312	-0.084	-0.084	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.002	0.003	58.067	0.056	0.056	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.008	0.018	60.851	0.080	0.080	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.007	-0.003	63.554	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	251	TYR	0	-0.031	-0.030	63.595	0.118	0.118	0.000	0.000	0.000	0.000
250	A	252	GLU	-1	-0.846	-0.919	64.543	-4.708	-4.708	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.019	0.003	59.782	0.019	0.019	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.848	0.906	63.949	4.682	4.682	0.000	0.000	0.000	0.000
253	A	255	HIS	0	0.005	-0.006	60.633	0.031	0.031	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.021	0.014	62.072	0.079	0.079	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.099	-0.065	63.298	0.029	0.029	0.000	0.000	0.000	0.000
256	A	258	PHE	0	-0.041	-0.022	58.064	0.021	0.021	0.000	0.000	0.000	0.000
257	A	259	THR	0	-0.015	0.006	54.634	0.034	0.034	0.000	0.000	0.000	0.000
258	A	260	CYS	0	-0.030	-0.017	53.483	-0.085	-0.085	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.017	-0.003	55.470	0.070	0.070	0.000	0.000	0.000	0.000
260	A	262	SER	0	-0.021	-0.014	53.225	-0.130	-0.130	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.784	-0.871	54.648	-5.533	-5.533	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.042	-0.033	52.124	-0.168	-0.168	0.000	0.000	0.000	0.000
263	A	265	THR	0	0.000	-0.002	55.289	0.172	0.172	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.021	-0.006	55.324	-0.126	-0.126	0.000	0.000	0.000	0.000
265	A	267	ASN	0	0.002	0.001	56.088	0.034	0.034	0.000	0.000	0.000	0.000
266	A	268	TYR	0	0.042	0.023	55.441	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	269	GLN	0	-0.080	-0.027	53.568	-0.035	-0.035	0.000	0.000	0.000	0.000
268	A	270	CYS	0	0.015	0.006	51.174	-0.175	-0.175	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.034	0.010	51.455	0.166	0.166	0.000	0.000	0.000	0.000
270	A	272	HIS	0	-0.046	-0.033	48.510	-0.210	-0.210	0.000	0.000	0.000	0.000
271	A	273	TYR	0	0.019	0.011	49.628	0.113	0.113	0.000	0.000	0.000	0.000
272	A	274	LYS	1	0.890	0.953	50.595	5.725	5.725	0.000	0.000	0.000	0.000
273	A	275	HIS	0	0.041	0.022	50.372	0.085	0.085	0.000	0.000	0.000	0.000
274	A	276	ILE	0	0.024	0.019	52.401	0.004	0.004	0.000	0.000	0.000	0.000
275	A	277	THR	0	-0.036	-0.044	52.174	0.033	0.033	0.000	0.000	0.000	0.000
276	A	278	SER	0	0.044	0.035	55.263	0.083	0.083	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.881	0.947	51.757	6.079	6.079	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.698	-0.811	56.280	-5.674	-5.674	0.000	0.000	0.000	0.000
279	A	281	THR	0	-0.019	-0.011	58.477	0.122	0.122	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.012	0.013	58.497	-0.092	-0.092	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.077	-0.085	51.854	-0.057	-0.057	0.000	0.000	0.000	0.000
282	A	284	CYS	0	0.012	0.005	54.859	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	285	ILE	0	-0.007	-0.012	48.095	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.817	-0.883	50.208	-6.406	-6.406	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.057	0.023	45.868	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.019	-0.020	43.699	-0.070	-0.070	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.035	0.010	45.540	0.004	0.004	0.000	0.000	0.000	0.000
288	A	290	LEU	0	0.009	-0.002	49.249	0.019	0.019	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.014	-0.003	51.519	0.053	0.053	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.832	0.910	54.091	5.872	5.872	0.000	0.000	0.000	0.000
291	A	293	SER	0	-0.010	-0.017	57.863	0.009	0.009	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.038	0.021	61.543	-0.044	-0.044	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.892	-0.940	64.339	-4.661	-4.661	0.000	0.000	0.000	0.000
294	A	296	TYR	0	-0.008	-0.030	58.483	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	297	LYS	1	0.861	0.930	63.342	4.762	4.762	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.033	0.022	61.468	-0.040	-0.040	0.000	0.000	0.000	0.000
297	A	299	PRO	0	-0.016	0.003	59.134	0.058	0.058	0.000	0.000	0.000	0.000
298	A	300	ILE	0	0.013	0.015	58.810	-0.123	-0.123	0.000	0.000	0.000	0.000
299	A	301	THR	0	-0.043	-0.021	55.609	0.048	0.048	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.737	-0.866	53.957	-5.904	-5.904	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.013	-0.012	57.145	-0.026	-0.026	0.000	0.000	0.000	0.000
302	A	304	PHE	0	0.014	-0.003	52.455	0.029	0.029	0.000	0.000	0.000	0.000
303	A	305	TYR	0	0.025	-0.017	57.186	0.075	0.075	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.865	0.936	55.941	5.622	5.622	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.791	-0.841	59.027	-4.952	-4.952	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.056	-0.042	59.482	-0.129	-0.129	0.000	0.000	0.000	0.000
307	A	309	SER	0	0.011	-0.025	61.563	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	310	TYR	0	-0.005	0.017	64.749	0.062	0.062	0.000	0.000	0.000	0.000
309	A	311	THR	0	0.000	-0.016	67.639	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	312	THR	0	-0.005	0.016	70.880	0.032	0.032	0.000	0.000	0.000	0.000
311	A	313	THR	0	-0.047	-0.036	73.400	0.003	0.003	0.000	0.000	0.000	0.000
312	A	314	ILE	-1	-0.941	-0.953	75.677	-4.080	-4.080	0.000	0.000	0.000	0.000
313	A	601	HOH	0	-0.026	-0.034	65.735	0.028	0.028	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.062	-0.051	27.780	0.088	0.088	0.000	0.000	0.000	0.000
315	A	603	HOH	0	-0.069	-0.059	37.526	0.076	0.076	0.000	0.000	0.000	0.000
316	A	604	HOH	0	-0.035	-0.028	58.347	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	605	HOH	0	0.030	0.020	42.958	0.016	0.016	0.000	0.000	0.000	0.000
318	A	606	HOH	0	0.002	-0.015	42.603	0.016	0.016	0.000	0.000	0.000	0.000
319	A	607	HOH	0	-0.024	-0.020	48.383	-0.067	-0.067	0.000	0.000	0.000	0.000
320	A	608	HOH	0	0.001	-0.007	57.868	-0.047	-0.047	0.000	0.000	0.000	0.000
321	A	609	HOH	0	-0.042	-0.033	35.430	0.101	0.101	0.000	0.000	0.000	0.000
322	A	610	HOH	0	0.021	0.013	61.375	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	611	HOH	0	0.003	-0.001	52.798	0.054	0.054	0.000	0.000	0.000	0.000
324	A	612	HOH	0	0.012	0.009	64.519	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG )