FMO DATABASE

FMODB ID: VKQL1

Calculation Name: 2X3E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X3E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYR2

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptH
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	325
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4426886.477883
FMO2-HF: Nuclear repulsion	4309902.82373
FMO2-HF: Total energy	-116983.654153
FMO2-MP2: Total energy	-117326.446146

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.
-317.698	-311.311	37.313	-20.681	-23.016	-0.196

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 : 0.764 / q_NPA : 0.852

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	ALA	0	-0.002	0.003	3.642	-7.111	-5.221	-0.011	-0.902	-0.976	0.002
4	A	6	VAL	0	-0.011	-0.008	5.965	4.320	4.320	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.028	-0.022	8.859	-0.481	-0.481	0.000	0.000	0.000	0.000
6	A	8	CYS	0	-0.052	-0.032	11.549	0.378	0.378	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.072	0.040	14.010	0.782	0.782	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.035	-0.015	16.484	-0.480	-0.480	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.022	0.013	19.231	0.502	0.502	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.070	-0.038	21.711	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.015	-0.016	24.320	0.229	0.229	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.020	0.014	27.281	-0.160	-0.160	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.002	0.013	30.504	0.076	0.076	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.923	-0.958	33.074	-8.252	-8.252	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.002	0.014	36.264	0.182	0.182	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.021	0.009	37.462	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.003	0.009	39.582	0.217	0.217	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.013	-0.038	41.363	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.040	-0.007	43.857	-0.106	-0.106	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.876	-0.929	45.869	-6.321	-6.321	0.000	0.000	0.000	0.000
21	A	23	MET	0	-0.032	0.027	45.048	0.043	0.043	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.032	0.020	43.151	0.075	0.075	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.065	-0.046	46.743	0.071	0.071	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.013	-0.005	50.006	0.120	0.120	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.863	-0.911	46.461	-6.873	-6.873	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.050	-0.024	45.972	0.023	0.023	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.927	-0.933	50.578	-5.824	-5.824	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.059	-0.026	48.857	0.064	0.064	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.032	-0.034	51.162	0.068	0.068	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.785	-0.913	47.965	-6.784	-6.784	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.005	0.002	48.213	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	34	TRP	0	-0.022	-0.015	45.302	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.027	0.030	43.685	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.026	0.027	43.886	-0.252	-0.252	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.052	-0.014	43.782	-0.181	-0.181	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.859	0.936	40.702	7.480	7.480	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.021	-0.013	39.542	-0.159	-0.159	0.000	0.000	0.000	0.000
38	A	40	GLY	0	-0.017	0.024	39.227	-0.227	-0.227	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.041	-0.010	37.165	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.913	0.952	39.677	7.366	7.366	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.073	-0.032	37.053	0.395	0.395	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.849	0.905	36.184	7.667	7.667	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.001	0.000	33.427	0.207	0.207	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.036	-0.023	34.725	-0.142	-0.142	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.004	-0.024	32.524	0.057	0.057	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.002	0.003	34.290	0.048	0.048	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.926	-0.964	36.594	-8.585	-8.585	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.014	0.014	31.528	-0.244	-0.244	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.037	0.006	30.407	0.130	0.130	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.006	-0.029	25.677	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.040	0.007	24.561	-0.471	-0.471	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.899	-0.943	25.032	-10.839	-10.839	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.050	-0.020	26.680	-0.165	-0.165	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.029	-0.004	21.424	-0.303	-0.303	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.012	0.005	21.806	-0.543	-0.543	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.933	0.970	22.872	10.576	10.576	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.007	0.003	22.056	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.042	0.014	18.343	-0.441	-0.441	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.002	-0.009	18.946	-0.559	-0.559	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.052	-0.017	20.956	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.012	0.003	17.328	-0.081	-0.081	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.008	-0.001	14.664	-0.757	-0.757	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.011	0.000	17.364	-0.261	-0.261	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.074	-0.023	19.242	-0.314	-0.314	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.031	0.000	14.160	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.041	0.001	15.601	-0.643	-0.643	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.051	-0.020	10.763	-0.733	-0.733	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.930	-0.974	14.912	-14.852	-14.852	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.901	0.935	12.374	19.022	19.022	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.002	0.006	9.865	-0.869	-0.869	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.828	-0.901	5.881	-38.323	-38.323	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.025	-0.018	8.887	1.590	1.590	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.033	-0.016	10.564	0.391	0.391	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.004	0.008	12.321	0.704	0.704	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.032	-0.009	14.926	0.290	0.290	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.001	0.012	18.455	0.069	0.069	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.003	-0.018	19.835	0.556	0.556	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.044	-0.033	23.499	-0.131	-0.131	0.000	0.000	0.000	0.000
79	A	81	THR	0	-0.045	-0.029	26.624	0.429	0.429	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.020	0.025	26.103	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.820	-0.926	26.805	-10.976	-10.976	0.000	0.000	0.000	0.000
82	A	84	PHE	0	-0.096	-0.050	26.256	0.447	0.447	0.000	0.000	0.000	0.000
83	A	85	CYM	-1	-0.792	-0.853	28.543	-9.935	-9.935	0.000	0.000	0.000	0.000
84	A	86	CYS	0	-0.074	-0.035	27.277	-0.487	-0.487	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.046	-0.017	24.165	0.339	0.339	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.036	0.011	21.109	0.189	0.189	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.009	-0.018	22.831	0.411	0.411	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.004	0.002	17.478	0.093	0.093	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.004	0.002	19.000	-0.233	-0.233	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.968	0.990	19.984	11.045	11.045	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.017	0.003	19.640	0.231	0.231	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.057	0.026	16.736	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.018	-0.009	18.513	0.018	0.018	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.884	0.937	21.061	11.690	11.690	0.000	0.000	0.000	0.000
95	A	97	LEU	0	-0.019	0.004	17.784	0.415	0.415	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.019	0.004	19.557	-0.246	-0.246	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.037	-0.019	14.347	-0.487	-0.487	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.006	-0.007	16.395	-0.516	-0.516	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.038	-0.022	16.070	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.004	0.019	12.714	-0.895	-0.895	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.000	0.016	8.957	1.638	1.638	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.022	-0.008	12.781	-0.315	-0.315	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.077	-0.036	12.269	0.900	0.900	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.672	-0.842	16.996	-14.788	-14.788	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.052	-0.025	16.194	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.005	-0.004	19.311	0.416	0.416	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.044	0.006	21.672	-0.063	-0.063	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.046	0.027	23.438	0.158	0.158	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.014	-0.004	24.823	-0.386	-0.386	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.042	-0.018	21.578	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.005	-0.003	20.926	-0.744	-0.744	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.082	0.022	17.527	-0.890	-0.890	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.015	0.015	17.297	-1.052	-1.052	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.009	-0.033	16.368	-1.239	-1.239	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.006	-0.004	15.364	-1.110	-1.110	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.006	-0.002	12.952	-1.760	-1.760	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.005	0.017	11.513	-2.335	-2.335	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.027	-0.010	11.180	-2.696	-2.696	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.041	0.006	8.667	-2.207	-2.207	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.043	0.012	7.384	-4.344	-4.344	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.031	-0.028	6.405	-5.842	-5.842	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.029	-0.010	6.233	-3.723	-3.723	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.013	0.022	2.752	-6.848	-4.898	0.274	-0.862	-1.362	0.000
124	A	126	SER	0	-0.014	-0.002	1.800	-42.361	-44.457	13.657	-5.801	-5.759	-0.075
125	A	127	ALA	0	-0.061	-0.034	2.994	-7.540	-4.847	0.394	-1.255	-1.831	-0.015
126	A	128	GLY	0	-0.027	-0.008	2.566	4.396	5.640	1.111	-0.996	-1.360	0.003
127	A	129	LEU	0	-0.059	-0.034	3.525	7.410	7.427	0.016	0.322	-0.354	0.001
128	A	130	ALA	0	-0.021	-0.004	3.460	8.496	8.706	0.000	-0.062	-0.148	0.000
129	A	131	ASP	-1	-0.832	-0.897	1.700	-132.623	-134.858	19.809	-9.956	-7.618	-0.112
130	A	132	SER	0	-0.028	-0.023	3.050	8.969	8.508	0.034	0.651	-0.225	0.000
131	A	133	ALA	0	-0.028	-0.012	6.657	0.609	0.609	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.002	0.017	9.319	1.162	1.162	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.033	0.007	12.977	-0.208	-0.208	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.016	-0.020	14.557	0.764	0.764	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.023	0.020	18.328	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.030	-0.027	20.874	0.390	0.390	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.740	-0.860	23.976	-11.983	-11.983	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.035	-0.020	27.300	0.287	0.287	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.075	0.022	29.185	0.224	0.224	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.024	-0.024	32.825	0.337	0.337	0.000	0.000	0.000	0.000
141	A	143	HIS	1	0.808	0.901	32.812	9.518	9.518	0.000	0.000	0.000	0.000
142	A	144	THR	0	-0.059	-0.040	33.196	0.110	0.110	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.010	0.000	36.459	0.084	0.084	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.829	-0.915	39.078	-6.979	-6.979	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.005	-0.009	42.707	0.007	0.007	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.031	0.012	44.702	0.079	0.079	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.848	-0.888	42.911	-7.279	-7.279	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.985	0.975	43.761	6.299	6.299	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.057	-0.045	42.778	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.042	-0.037	38.699	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.831	0.906	38.846	7.078	7.078	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.020	0.001	40.422	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.070	-0.007	35.859	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.037	-0.023	32.429	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.046	0.022	33.497	0.283	0.283	0.000	0.000	0.000	0.000
156	A	158	ASP	-1	-0.806	-0.844	30.910	-9.702	-9.702	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.003	-0.026	28.484	0.149	0.149	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.010	-0.005	23.433	-0.247	-0.247	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.009	-0.009	22.317	0.366	0.366	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.029	-0.019	17.782	-0.393	-0.393	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.013	0.005	14.036	0.607	0.607	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.025	0.016	11.451	-0.556	-0.556	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.042	-0.021	8.595	0.662	0.662	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.835	0.878	6.882	28.490	28.490	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.035	0.015	2.853	-1.111	-0.053	1.669	-0.837	-1.890	0.008
166	A	168	GLY	0	-0.022	-0.020	3.759	5.527	5.879	0.002	-0.076	-0.278	0.000
167	A	169	ASP	-1	-0.859	-0.924	2.851	-31.524	-29.815	0.359	-0.901	-1.167	-0.008
168	A	170	ALA	0	-0.026	-0.035	4.792	0.268	0.324	-0.001	-0.006	-0.048	0.000
169	A	171	GLU	-1	-0.970	-0.972	6.504	-18.132	-18.132	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.811	-0.877	7.514	-26.811	-26.811	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.925	-0.981	10.118	-15.624	-15.624	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.003	-0.003	11.974	-0.863	-0.863	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.007	0.015	7.724	-1.344	-1.344	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.081	-0.043	9.182	2.385	2.385	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.003	0.004	9.230	-1.134	-1.134	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.005	0.002	10.837	0.083	0.083	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.037	0.012	10.877	0.353	0.353	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.789	-0.861	15.016	-12.719	-12.719	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.005	0.002	15.673	-0.140	-0.140	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.017	0.017	19.879	0.128	0.128	0.000	0.000	0.000	0.000
181	A	183	SER	0	-0.040	-0.015	23.267	-0.118	-0.118	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.778	-0.898	26.387	-9.441	-9.441	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.010	0.016	30.084	0.154	0.154	0.000	0.000	0.000	0.000
184	A	186	HIS	0	-0.035	-0.017	31.493	0.362	0.362	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.048	-0.038	33.913	0.502	0.502	0.000	0.000	0.000	0.000
186	A	188	PHE	0	-0.027	-0.012	33.063	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.950	-0.958	34.002	-8.317	-8.317	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.012	0.003	35.711	0.172	0.172	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.057	-0.035	32.130	0.134	0.134	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.019	-0.017	33.827	-0.215	-0.215	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.088	0.043	33.284	0.264	0.264	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.037	0.001	34.247	-0.214	-0.214	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.043	0.028	34.287	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.018	0.017	35.719	0.212	0.212	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.005	-0.006	38.266	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.971	0.961	40.566	7.563	7.563	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.000	0.000	42.133	0.043	0.043	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.752	-0.869	41.421	-7.566	-7.566	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.819	0.882	34.641	8.778	8.778	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.079	-0.038	41.271	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.024	-0.009	44.567	0.108	0.108	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.008	0.020	42.343	0.066	0.066	0.000	0.000	0.000	0.000
203	A	205	GLN	0	-0.053	-0.037	43.115	0.051	0.051	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.001	0.000	39.898	0.040	0.040	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.028	-0.013	41.953	0.091	0.091	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.066	-0.035	36.095	0.217	0.217	0.000	0.000	0.000	0.000
207	A	209	TYR	0	0.046	0.019	38.104	-0.211	-0.211	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.029	-0.022	33.620	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.892	0.948	37.314	8.263	8.263	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.010	-0.014	35.804	-0.263	-0.263	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.849	-0.906	38.729	-7.326	-7.326	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.009	-0.009	39.632	-0.120	-0.120	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.910	0.947	39.869	6.703	6.703	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.031	0.015	39.958	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.009	0.011	34.520	-0.193	-0.193	0.000	0.000	0.000	0.000
216	A	218	PHE	0	-0.050	-0.024	35.630	-0.198	-0.198	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.031	0.009	36.164	-0.162	-0.162	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.037	0.022	33.271	-0.336	-0.336	0.000	0.000	0.000	0.000
219	A	221	ALA	0	0.027	0.011	31.830	-0.264	-0.264	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.023	-0.007	31.227	-0.290	-0.290	0.000	0.000	0.000	0.000
221	A	223	THR	0	0.024	0.036	31.424	-0.142	-0.142	0.000	0.000	0.000	0.000
222	A	224	GLN	0	-0.013	-0.001	28.741	-0.504	-0.504	0.000	0.000	0.000	0.000
223	A	225	MET	0	-0.014	0.000	26.379	-0.411	-0.411	0.000	0.000	0.000	0.000
224	A	226	SER	0	-0.010	-0.017	26.289	-0.326	-0.326	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.873	-0.949	27.049	-9.930	-9.930	0.000	0.000	0.000	0.000
226	A	228	SER	0	-0.106	-0.053	22.354	-0.445	-0.445	0.000	0.000	0.000	0.000
227	A	229	VAL	0	0.009	-0.003	22.221	-0.534	-0.534	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.989	0.998	22.429	9.925	9.925	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.861	0.921	21.355	11.733	11.733	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.025	-0.015	16.762	-0.349	-0.349	0.000	0.000	0.000	0.000
231	A	233	LEU	0	-0.055	-0.019	18.295	-0.362	-0.362	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.877	-0.943	20.171	-11.167	-11.167	0.000	0.000	0.000	0.000
233	A	235	ARG	1	0.764	0.880	15.857	13.966	13.966	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.031	-0.003	14.220	-0.467	-0.467	0.000	0.000	0.000	0.000
235	A	237	GLY	0	-0.023	0.004	16.395	0.022	0.022	0.000	0.000	0.000	0.000
236	A	238	TRP	0	-0.059	-0.028	16.964	0.116	0.116	0.000	0.000	0.000	0.000
237	A	239	GLN	0	0.014	-0.007	21.607	0.359	0.359	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.042	0.008	24.841	-0.248	-0.248	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.008	-0.010	26.870	-0.191	-0.191	0.000	0.000	0.000	0.000
240	A	242	ASP	-1	-0.817	-0.897	23.175	-10.826	-10.826	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.027	-0.005	21.816	-0.434	-0.434	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.014	-0.002	23.373	0.234	0.234	0.000	0.000	0.000	0.000
243	A	245	HIS	0	0.011	0.002	22.186	0.156	0.156	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.040	0.036	23.168	-0.511	-0.511	0.000	0.000	0.000	0.000
245	A	247	VAL	0	0.000	-0.010	22.667	0.418	0.418	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.009	0.009	23.675	-0.515	-0.515	0.000	0.000	0.000	0.000
247	A	249	HIS	0	-0.014	-0.019	25.896	0.340	0.340	0.000	0.000	0.000	0.000
248	A	250	GLN	0	-0.005	-0.012	26.908	0.735	0.735	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.006	0.004	30.206	0.241	0.241	0.000	0.000	0.000	0.000
250	A	252	ASN	0	0.051	-0.017	32.308	0.338	0.338	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.022	-0.007	34.861	-0.177	-0.177	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.914	0.942	36.542	7.333	7.333	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.003	0.000	32.309	0.066	0.066	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.018	0.024	30.430	-0.117	-0.117	0.000	0.000	0.000	0.000
255	A	257	ALA	0	0.038	0.009	32.719	-0.113	-0.113	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.012	-0.001	35.331	0.058	0.058	0.000	0.000	0.000	0.000
257	A	259	VAL	0	0.009	0.002	28.809	0.004	0.004	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.028	-0.016	31.201	-0.096	-0.096	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.945	-0.975	32.204	-7.978	-7.978	0.000	0.000	0.000	0.000
260	A	262	GLN	0	-0.008	0.005	32.248	0.026	0.026	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.105	-0.046	27.189	-0.092	-0.092	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.923	-0.942	30.828	-8.380	-8.380	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.089	-0.042	27.957	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	266	PRO	0	-0.002	-0.015	31.221	0.150	0.150	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.054	0.011	32.108	-0.258	-0.258	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.976	-0.977	32.786	-8.782	-8.782	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.850	0.919	28.079	9.728	9.728	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.040	-0.013	28.024	-0.492	-0.492	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.034	-0.010	25.746	0.252	0.252	0.000	0.000	0.000	0.000
270	A	272	SER	0	-0.029	-0.036	28.624	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.048	0.025	29.510	0.049	0.049	0.000	0.000	0.000	0.000
272	A	274	ILE	0	-0.010	0.019	32.480	0.127	0.127	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.003	0.001	33.960	0.179	0.179	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.872	-0.957	34.777	-8.713	-8.713	0.000	0.000	0.000	0.000
275	A	277	VAL	0	-0.023	-0.012	30.711	0.019	0.019	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.029	0.026	33.663	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.032	-0.017	31.097	-0.617	-0.617	0.000	0.000	0.000	0.000
278	A	280	THR	0	0.048	0.013	28.351	0.005	0.005	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.002	-0.007	26.765	-0.380	-0.380	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.022	0.004	22.341	-0.280	-0.280	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.006	0.003	22.791	-0.667	-0.667	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.023	0.004	24.569	-0.044	-0.044	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.043	0.018	20.810	0.103	0.103	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.004	0.019	20.272	0.111	0.111	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.008	-0.001	22.270	0.183	0.183	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.009	0.009	25.700	0.301	0.301	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.002	-0.008	19.574	0.223	0.223	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.012	0.006	23.819	0.139	0.139	0.000	0.000	0.000	0.000
289	A	291	HIS	0	-0.037	-0.019	25.471	0.243	0.243	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.048	0.012	26.703	0.314	0.314	0.000	0.000	0.000	0.000
291	A	293	LEU	0	-0.002	-0.002	22.612	0.235	0.235	0.000	0.000	0.000	0.000
292	A	294	ARG	1	0.910	0.955	26.120	10.922	10.922	0.000	0.000	0.000	0.000
293	A	295	GLN	0	-0.057	-0.026	29.471	0.455	0.455	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.002	0.018	28.314	0.260	0.260	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.039	-0.015	27.309	0.044	0.044	0.000	0.000	0.000	0.000
296	A	298	LEU	0	-0.098	-0.041	22.345	0.007	0.007	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.969	0.979	23.593	11.223	11.223	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.890	-0.949	20.447	-13.463	-13.463	0.000	0.000	0.000	0.000
299	A	301	GLY	0	-0.009	-0.010	17.656	0.387	0.387	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.101	-0.043	18.728	0.224	0.224	0.000	0.000	0.000	0.000
301	A	303	ASN	0	-0.024	-0.016	19.036	-1.237	-1.237	0.000	0.000	0.000	0.000
302	A	304	MET	0	0.004	0.011	18.643	0.476	0.476	0.000	0.000	0.000	0.000
303	A	305	VAL	0	0.013	0.011	18.572	-0.658	-0.658	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.022	0.002	17.309	0.608	0.608	0.000	0.000	0.000	0.000
305	A	307	THR	0	-0.005	-0.021	20.458	-0.167	-0.167	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.077	0.015	22.860	0.285	0.285	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.023	0.004	24.521	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.003	0.003	27.290	0.160	0.160	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.033	0.015	29.044	0.054	0.054	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.008	0.020	28.081	-0.496	-0.496	0.000	0.000	0.000	0.000
311	A	313	LEU	0	0.006	-0.006	29.425	0.189	0.189	0.000	0.000	0.000	0.000
312	A	314	THR	0	-0.025	-0.012	24.503	-0.358	-0.358	0.000	0.000	0.000	0.000
313	A	315	TRP	0	0.039	0.011	23.590	0.455	0.455	0.000	0.000	0.000	0.000
314	A	316	GLY	0	0.010	-0.002	20.834	-0.463	-0.463	0.000	0.000	0.000	0.000
315	A	317	SER	0	-0.007	-0.024	19.706	0.612	0.612	0.000	0.000	0.000	0.000
316	A	318	VAL	0	-0.009	0.002	13.986	-0.558	-0.558	0.000	0.000	0.000	0.000
317	A	319	ALA	0	0.021	0.027	15.354	0.784	0.784	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.018	0.002	13.635	-1.322	-1.322	0.000	0.000	0.000	0.000
319	A	321	ARG	1	0.971	0.994	12.721	17.773	17.773	0.000	0.000	0.000	0.000
320	A	322	TRP	0	0.039	0.009	15.013	-1.443	-1.443	0.000	0.000	0.000	0.000
321	A	323	PRO	0	0.056	0.038	14.354	0.527	0.527	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.900	0.946	16.452	15.451	15.451	0.000	0.000	0.000	0.000
323	A	325	ILE	0	-0.028	0.007	16.383	-0.689	-0.689	0.000	0.000	0.000	0.000
324	A	326	VAL	0	0.020	0.009	20.030	0.853	0.853	0.000	0.000	0.000	0.000
325	A	327	PRO	0	0.000	0.001	22.691	-0.216	-0.216	0.000	0.000	0.000	0.000

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