FMO DATABASE

FMODB ID: 6N73Z

Calculation Name: 1V6Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V6Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKI6

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2410285.371122
FMO2-HF: Nuclear repulsion	2326169.110827
FMO2-HF: Total energy	-84116.260295
FMO2-MP2: Total energy	-84367.828216

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
-92.78	-99.822	38.231	-14.734	-16.453	-0.172

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.885

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	4	HIS	0	0.041	0.016	3.896	-2.914	-1.643	-0.001	-0.529	-0.741	0.001
4	A	5	ARG	1	0.816	0.875	5.931	22.500	22.500	0.000	0.000	0.000	0.000
5	A	6	ALA	0	-0.030	-0.011	9.503	0.634	0.634	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.025	0.016	11.485	1.052	1.052	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.021	-0.036	13.825	-0.580	-0.580	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.019	0.000	15.920	0.379	0.379	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.049	0.030	19.753	0.089	0.089	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.077	-0.019	15.764	0.140	0.140	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.004	-0.006	17.218	-0.476	-0.476	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.058	0.033	14.867	0.616	0.616	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.068	-0.032	13.933	-0.800	-0.800	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.014	0.024	8.986	0.135	0.135	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.035	0.016	13.449	1.023	1.023	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.045	0.018	13.483	-1.754	-1.754	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.841	0.904	13.485	17.511	17.511	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.754	-0.867	11.119	-22.034	-22.034	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.030	-0.001	9.260	-3.344	-3.344	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.954	0.991	8.661	16.977	16.977	0.000	0.000	0.000	0.000
21	A	22	HIS	0	-0.002	0.000	7.650	-0.663	-0.663	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.014	0.007	3.556	-4.547	-4.001	0.058	-0.173	-0.431	0.001
23	A	24	VAL	0	0.020	-0.001	3.869	-11.314	-11.074	0.000	-0.063	-0.177	0.000
24	A	25	GLU	-1	-0.943	-0.980	6.231	-24.509	-24.509	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.043	-0.019	7.236	-0.441	-0.441	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.026	-0.008	2.822	-2.405	-0.520	0.191	-0.799	-1.277	0.000
27	A	28	ARG	1	0.902	0.965	1.791	-3.496	-5.014	10.651	-4.910	-4.223	-0.068
28	A	29	ALA	0	0.021	0.008	1.857	-4.335	-4.086	5.483	-3.310	-2.422	0.001
29	A	30	ARG	1	0.878	0.939	2.657	60.709	57.591	0.233	3.201	-0.316	-0.002
30	A	31	VAL	0	0.029	0.013	5.366	-3.174	-3.153	-0.001	0.001	-0.020	0.000
31	A	32	GLY	0	0.014	0.014	7.762	0.558	0.558	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.797	-0.890	1.805	-116.962	-123.913	21.619	-8.080	-6.587	-0.105
33	A	34	ARG	1	0.821	0.891	4.146	35.122	35.285	-0.001	-0.023	-0.139	0.000
34	A	35	PHE	0	-0.043	-0.019	4.124	-8.469	-8.299	-0.001	-0.049	-0.120	0.000
35	A	36	THR	0	0.009	0.013	6.210	4.610	4.610	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.029	-0.002	9.783	-1.405	-1.405	0.000	0.000	0.000	0.000
37	A	38	PHE	0	0.055	0.002	12.537	1.248	1.248	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.835	-0.916	16.020	-15.593	-15.593	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.019	0.019	19.334	0.524	0.524	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.904	-0.924	21.720	-11.531	-11.531	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.739	0.819	19.721	15.348	15.348	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.784	-0.873	14.748	-20.056	-20.056	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.015	0.015	14.602	0.917	0.917	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.029	0.010	9.010	-1.916	-1.916	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.026	0.000	9.755	2.084	2.084	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.750	-0.853	7.708	-28.378	-28.378	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.009	-0.002	5.052	3.499	3.499	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.034	-0.019	7.921	0.591	0.591	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.812	-0.921	10.822	-20.030	-20.030	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.008	-0.005	6.626	-2.110	-2.110	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.009	0.022	10.058	-0.150	-0.150	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.037	-0.010	12.954	0.164	0.164	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.024	-0.037	13.546	1.370	1.370	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.002	-0.001	6.298	0.173	0.173	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.936	0.964	10.823	19.644	19.644	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.024	-0.012	9.736	-2.609	-2.609	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.861	0.922	11.423	23.617	23.617	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.038	0.010	12.269	-1.903	-1.903	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.097	-0.041	10.372	0.639	0.639	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.814	-0.890	14.553	-18.193	-18.193	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.787	-0.864	15.857	-16.578	-16.578	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.810	0.868	11.918	20.638	20.638	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.945	0.966	18.533	12.649	12.649	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.044	0.027	18.504	-0.511	-0.511	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.954	-0.963	15.533	-15.512	-15.512	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.781	0.855	19.570	12.716	12.716	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.774	-0.890	22.376	-10.287	-10.287	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.006	0.000	22.223	-0.416	-0.416	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.018	0.017	21.746	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.040	-0.010	22.567	0.125	0.125	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.806	-0.862	25.939	-8.778	-8.778	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.010	0.005	28.268	0.014	0.014	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.007	-0.004	31.093	0.118	0.118	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.015	0.006	34.923	0.083	0.083	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.030	0.004	37.121	0.231	0.231	0.000	0.000	0.000	0.000
76	A	77	VAL	0	0.005	0.001	40.509	0.023	0.023	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.023	0.015	42.651	0.113	0.113	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.048	-0.023	46.170	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.023	0.017	44.854	0.103	0.103	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.947	0.967	49.058	5.562	5.562	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.013	0.004	50.419	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.869	-0.943	47.861	-6.299	-6.299	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.807	0.900	46.047	6.224	6.224	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.010	-0.007	44.053	-0.143	-0.143	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.028	0.009	42.693	-0.149	-0.149	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.819	-0.886	41.364	-7.219	-7.219	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.010	-0.002	39.554	-0.208	-0.208	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.012	0.004	38.159	-0.188	-0.188	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.816	0.915	36.904	7.781	7.781	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.059	0.029	35.263	-0.248	-0.248	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.007	-0.019	33.720	-0.263	-0.263	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.059	-0.034	32.580	-0.218	-0.218	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.903	-0.955	30.680	-9.386	-9.386	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.056	-0.015	29.184	-0.369	-0.369	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.052	0.037	27.750	-0.087	-0.087	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.010	0.004	28.664	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.010	-0.037	29.004	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.767	0.861	32.024	8.362	8.362	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.001	-0.003	35.605	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	101	GLN	0	-0.029	-0.029	38.571	0.078	0.078	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.001	0.000	41.698	0.043	0.043	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.002	0.008	43.818	0.075	0.075	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.006	0.004	47.038	0.038	0.038	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.003	-0.005	48.164	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.881	0.916	51.345	5.464	5.464	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.024	0.004	52.205	0.144	0.144	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.040	-0.012	50.712	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.024	0.022	52.322	0.104	0.104	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.029	-0.006	51.799	0.111	0.111	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.830	0.893	53.427	5.481	5.481	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.906	-0.946	53.119	-5.403	-5.403	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.036	-0.022	46.293	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.057	0.045	51.924	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.777	-0.900	49.913	-6.349	-6.349	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.003	0.002	50.240	-0.115	-0.115	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.904	0.948	48.364	6.115	6.115	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.033	0.015	45.233	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.876	0.927	45.473	6.046	6.046	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.869	0.944	43.036	6.963	6.963	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.021	-0.002	43.062	-0.145	-0.145	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.918	0.955	41.109	6.672	6.672	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.002	0.002	40.457	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.060	-0.028	39.502	-0.146	-0.146	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.061	0.035	37.051	-0.190	-0.190	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.011	0.003	35.874	-0.258	-0.258	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.827	-0.902	36.114	-7.906	-7.906	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.052	0.020	35.229	-0.182	-0.182	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.040	0.036	32.015	-0.282	-0.282	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.908	0.956	31.227	8.170	8.170	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.050	-0.032	31.997	-0.236	-0.236	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.016	-0.011	29.238	-0.198	-0.198	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.007	0.008	27.706	-0.410	-0.410	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.753	0.865	26.859	9.728	9.728	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.051	-0.026	26.675	0.172	0.172	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.035	-0.006	27.753	0.366	0.366	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.013	-0.007	30.336	0.028	0.028	0.000	0.000	0.000	0.000
137	A	138	PRO	0	-0.021	-0.007	32.698	0.133	0.133	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.825	-0.887	34.711	-7.772	-7.772	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.027	-0.001	37.529	0.074	0.074	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.025	0.017	40.051	0.152	0.152	0.000	0.000	0.000	0.000
141	A	142	PRO	0	0.014	-0.012	42.988	0.046	0.046	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.014	0.004	46.078	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.014	0.019	44.731	0.110	0.110	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.009	-0.018	48.663	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.062	0.040	46.112	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.945	0.966	47.343	5.542	5.542	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.047	-0.026	47.684	0.021	0.021	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.010	0.027	41.776	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.000	0.014	40.169	0.132	0.132	0.000	0.000	0.000	0.000
150	A	151	GLN	0	0.003	-0.021	40.580	-0.131	-0.131	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.044	-0.019	35.985	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.003	-0.003	32.671	0.033	0.033	0.000	0.000	0.000	0.000
153	A	154	GLN	0	0.019	-0.013	28.347	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.015	0.018	33.512	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.022	0.006	31.761	0.039	0.039	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.019	0.002	36.245	0.050	0.050	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.002	0.014	39.426	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.038	0.008	40.419	0.149	0.149	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.000	-0.004	42.861	-0.094	-0.094	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.003	0.003	45.390	0.023	0.023	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.018	0.014	40.239	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.032	-0.031	40.365	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.033	0.030	35.709	-0.144	-0.144	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.873	0.907	32.996	8.397	8.397	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.107	0.044	29.647	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.942	0.967	27.164	9.634	9.634	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.885	-0.930	28.547	-8.867	-8.867	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.043	-0.016	30.740	0.172	0.172	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.041	-0.009	26.449	0.095	0.095	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.794	-0.873	25.960	-10.314	-10.314	0.000	0.000	0.000	0.000
171	A	172	PRO	0	-0.011	-0.007	21.839	0.160	0.160	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.915	-0.959	20.980	-12.236	-12.236	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.828	0.910	23.603	9.462	9.462	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.005	0.003	27.159	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.004	-0.001	29.164	0.149	0.149	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.007	0.012	31.238	0.089	0.089	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.012	-0.006	32.254	0.002	0.002	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.011	0.013	36.326	0.110	0.110	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.023	-0.022	39.338	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.032	0.024	42.035	0.092	0.092	0.000	0.000	0.000	0.000
181	A	182	PRO	0	-0.018	-0.024	45.707	-0.092	-0.092	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.813	-0.914	48.316	-6.197	-6.197	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.028	-0.004	50.016	0.020	0.020	0.000	0.000	0.000	0.000
184	A	185	GLY	0	-0.002	0.005	48.009	0.043	0.043	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.003	-0.018	43.344	0.085	0.085	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.032	-0.011	48.930	0.025	0.025	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.905	-0.955	50.340	-5.673	-5.673	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.757	-0.881	50.442	-5.646	-5.646	0.000	0.000	0.000	0.000
189	A	190	GLU	-1	-0.845	-0.923	48.933	-5.987	-5.987	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.008	-0.001	44.922	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.080	0.048	45.835	-0.108	-0.108	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.083	-0.033	46.560	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.000	-0.009	42.325	-0.082	-0.082	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.853	-0.932	42.397	-6.687	-6.687	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.043	-0.015	42.749	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.761	0.886	41.738	6.436	6.436	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.069	0.034	38.817	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.087	-0.051	37.689	-0.229	-0.229	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.027	0.012	36.271	0.175	0.175	0.000	0.000	0.000	0.000
200	A	201	PRO	0	-0.005	-0.008	38.017	-0.139	-0.139	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.018	-0.003	34.664	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.013	-0.012	37.868	0.137	0.137	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.008	-0.004	36.571	-0.210	-0.210	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.029	-0.004	38.959	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.937	0.959	40.897	7.205	7.205	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.944	0.964	39.731	7.523	7.523	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.063	0.046	44.615	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.014	-0.010	40.594	-0.098	-0.098	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.789	0.865	43.406	7.104	7.104	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.061	0.039	43.497	-0.156	-0.156	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.737	-0.881	42.120	-6.822	-6.822	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.022	-0.013	39.931	-0.122	-0.122	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.003	0.001	38.795	-0.208	-0.208	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.027	0.011	37.991	-0.169	-0.169	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.000	0.017	34.389	-0.194	-0.194	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.001	-0.010	34.092	-0.277	-0.277	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.007	0.002	33.388	-0.240	-0.240	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.042	0.022	31.539	-0.157	-0.157	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.025	0.017	29.791	-0.321	-0.321	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.078	-0.049	28.554	-0.358	-0.358	0.000	0.000	0.000	0.000
221	A	222	CYS	0	-0.025	0.004	28.027	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.033	-0.027	25.410	-0.246	-0.246	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.033	0.014	24.347	-0.444	-0.444	0.000	0.000	0.000	0.000
224	A	225	GLY	0	-0.047	-0.029	24.363	-0.417	-0.417	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.968	-0.986	22.786	-11.696	-11.696	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.034	-0.005	19.936	-0.510	-0.510	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.863	0.937	19.587	11.368	11.368	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)