FMO DATABASE

FMODB ID: 98962

Calculation Name: 4I84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I84

Chain ID: A

ChEMBL ID:

UniProt ID: P44602

Base Structure: X-ray

Registration Date: 2023-09-23

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4158770.520852
FMO2-HF: Nuclear repulsion	4047429.326772
FMO2-HF: Total energy	-111341.19408
FMO2-MP2: Total energy	-111671.988331

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.
-81.002	-81.462	44.861	-20.907	-23.494	-0.197

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 : 0.787 / q_NPA : 0.843

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	LEU	0	0.005	0.009	3.303	1.202	2.888	0.015	-0.760	-0.942	0.001
4	A	4	PRO	0	-0.048	-0.015	3.033	-6.085	-4.949	0.177	-0.575	-0.738	-0.005
5	A	5	GLN	0	0.029	0.011	3.124	3.680	4.533	0.077	-0.295	-0.635	0.001
6	A	6	GLY	0	0.009	-0.003	5.638	-0.925	-0.925	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.022	-0.002	9.036	0.123	0.123	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.012	-0.006	11.372	1.586	1.586	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	0.004	14.908	-0.524	-0.524	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.036	-0.011	17.416	0.795	0.795	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.019	-0.011	19.808	0.681	0.681	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.044	0.039	21.402	-0.505	-0.505	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.939	-0.965	22.100	-11.592	-11.592	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.022	-0.012	17.927	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.028	-0.001	18.227	0.391	0.391	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.040	0.021	11.373	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.018	0.019	14.339	0.479	0.479	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.015	-0.036	9.693	-1.728	-1.728	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.018	0.022	12.899	0.726	0.726	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.012	0.007	13.350	-0.117	-0.117	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.006	0.009	11.111	-1.658	-1.658	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.804	0.889	11.399	14.697	14.697	0.000	0.000	0.000	0.000
23	A	23	MET	0	0.029	0.036	7.937	0.403	0.403	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.084	-0.059	11.702	0.778	0.778	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.008	0.000	11.696	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.845	-0.922	16.028	-13.346	-13.346	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.044	-0.036	19.795	-0.347	-0.347	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.831	0.911	21.034	12.908	12.908	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.044	0.020	24.123	0.375	0.375	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.021	0.003	24.657	-0.438	-0.438	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.000	0.006	22.603	-0.394	-0.394	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.053	-0.005	18.623	0.090	0.090	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.024	-0.035	17.041	0.481	0.481	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.033	-0.011	12.783	0.536	0.536	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.722	-0.855	13.271	-21.009	-21.009	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.025	-0.036	8.004	-0.133	-0.133	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.030	0.025	5.116	0.273	0.273	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.076	-0.063	2.435	-2.472	0.758	0.819	-1.762	-2.287	-0.014
39	A	39	PHE	0	0.069	0.031	4.541	5.357	5.544	-0.001	-0.010	-0.175	0.000
40	A	40	ASP	-1	-0.728	-0.802	1.746	-141.030	-150.815	31.989	-12.211	-9.993	-0.133
41	A	41	ILE	0	0.006	0.000	4.630	5.823	6.025	-0.001	-0.053	-0.148	0.000
42	A	42	GLY	0	0.063	0.031	6.401	-0.278	-0.278	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.012	-0.023	7.328	3.900	3.900	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.047	-0.027	10.912	1.165	1.165	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.811	0.917	7.776	24.908	24.908	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.824	-0.889	10.978	-16.590	-16.590	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.018	0.012	9.022	-0.484	-0.484	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.813	-0.887	11.946	-13.969	-13.969	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.008	-0.008	12.782	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.837	0.913	17.306	14.248	14.248	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.011	-0.030	20.518	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.023	22.931	0.322	0.322	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.790	-0.884	26.435	-10.555	-10.555	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.008	0.003	25.947	-0.470	-0.470	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.049	-0.048	26.106	-0.414	-0.414	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.003	-0.002	24.396	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.027	-0.004	20.541	-0.447	-0.447	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.021	0.022	17.073	0.162	0.162	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.062	-0.053	14.933	-1.232	-1.232	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.003	0.008	11.147	-0.417	-0.417	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.761	0.833	12.115	18.415	18.415	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.043	-0.022	6.223	-0.426	-0.426	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.046	-0.021	9.251	0.820	0.820	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.038	0.038	7.797	1.723	1.723	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.014	-0.008	7.587	0.313	0.313	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.031	-0.026	2.554	-11.944	-10.741	4.205	-1.663	-3.745	-0.008
67	A	67	ALA	0	0.022	0.026	3.732	0.430	1.081	0.013	-0.220	-0.445	0.000
68	A	68	SER	0	0.015	-0.001	1.912	-27.178	-28.467	7.097	-2.723	-3.085	-0.040
69	A	69	GLN	0	-0.068	-0.031	2.500	15.419	16.863	0.472	-0.631	-1.284	0.001
70	A	70	ILE	0	-0.019	-0.010	4.787	-0.484	-0.462	-0.001	-0.004	-0.017	0.000
71	A	71	GLN	0	0.029	0.000	6.783	5.641	5.641	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.033	0.027	10.300	2.071	2.071	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.812	0.909	11.858	16.696	16.696	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.012	0.004	11.583	-1.154	-1.154	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.028	-0.039	14.200	0.938	0.938	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.009	0.005	17.238	-0.370	-0.370	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.017	-0.016	19.755	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.043	0.035	22.313	0.613	0.613	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.734	0.875	20.921	11.513	11.513	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.030	0.021	14.550	-0.228	-0.228	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.011	-0.020	15.826	0.126	0.126	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.004	0.000	8.089	-0.748	-0.748	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.020	0.027	12.270	0.236	0.236	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.025	-0.025	5.134	1.495	1.495	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.011	0.000	9.399	-0.679	-0.679	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.074	-0.024	6.332	3.488	3.488	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.003	0.002	7.768	-0.275	-0.275	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.026	-0.015	6.563	-4.983	-4.983	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.013	-0.001	6.851	3.942	3.942	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.022	0.021	7.916	-3.162	-3.162	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.029	0.001	9.301	1.200	1.200	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.031	0.006	11.959	1.067	1.067	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.019	-0.011	14.727	-0.890	-0.890	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.024	0.018	12.218	0.235	0.235	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.845	-0.926	14.109	-14.567	-14.567	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.018	-0.010	12.562	-1.055	-1.055	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.048	-0.023	16.266	1.559	1.559	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.044	0.030	17.341	-0.059	-0.059	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.017	0.006	20.523	0.683	0.683	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.044	0.017	21.639	0.457	0.457	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.012	0.012	14.243	-0.524	-0.524	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.005	-0.008	16.868	0.600	0.600	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.029	0.014	12.420	-1.130	-1.130	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.004	-0.011	12.936	1.061	1.061	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.008	0.011	10.741	-1.612	-1.612	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.751	0.851	12.813	15.537	15.537	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.771	-0.875	14.786	-20.582	-20.582	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.021	0.028	16.770	1.081	1.081	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.802	-0.865	18.408	-17.164	-17.164	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.870	0.919	19.712	14.681	14.681	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.013	0.015	20.624	0.426	0.426	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.009	-0.028	22.542	0.345	0.345	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.862	-0.927	25.495	-11.370	-11.370	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.045	-0.037	26.462	0.298	0.298	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.054	0.030	29.857	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	116	ASN	0	0.005	-0.016	31.363	-0.401	-0.401	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.108	0.061	28.332	-0.160	-0.160	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.031	-0.033	27.863	-0.386	-0.386	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.013	0.014	28.115	0.013	0.013	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.008	0.025	23.678	-0.336	-0.336	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.855	0.921	23.587	11.984	11.984	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.002	0.008	16.591	-0.347	-0.347	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.016	-0.023	19.937	0.737	0.737	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.762	0.834	17.562	15.367	15.367	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.900	0.945	14.329	21.067	21.067	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.029	-0.013	17.408	-0.154	-0.154	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.867	0.922	20.197	13.753	13.753	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.827	-0.907	22.770	-12.558	-12.558	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.001	0.000	25.265	0.378	0.378	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.029	-0.005	23.155	-0.435	-0.435	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.017	-0.007	18.821	-0.562	-0.562	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.011	0.006	15.187	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.867	0.920	9.403	28.846	28.846	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.871	-0.937	15.626	-15.881	-15.881	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.026	-0.018	11.977	-1.770	-1.770	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.025	-0.023	11.159	1.680	1.680	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.001	0.003	10.749	-2.444	-2.444	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.011	-0.007	11.113	1.807	1.807	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.000	-0.011	11.943	-2.636	-2.636	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.820	0.880	12.526	21.870	21.870	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.041	0.042	15.373	0.588	0.588	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.835	0.914	16.316	14.670	14.670	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.010	-0.006	15.483	-0.750	-0.750	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.876	0.924	18.568	12.886	12.886	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.038	-0.013	20.860	-0.487	-0.487	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.836	0.908	22.948	12.969	12.969	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.781	-0.881	25.339	-11.239	-11.239	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.029	-0.033	20.831	0.330	0.330	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.021	0.020	18.413	-0.554	-0.554	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.036	-0.002	19.339	0.504	0.504	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.030	0.017	15.064	-1.067	-1.067	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.038	-0.043	16.120	0.794	0.794	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.077	0.036	15.099	-1.179	-1.179	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.717	-0.815	15.880	-16.455	-16.455	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.902	0.976	16.069	17.121	17.121	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.041	-0.007	15.485	-1.265	-1.265	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.002	-0.007	15.864	1.088	1.088	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.011	-0.005	16.293	-1.756	-1.756	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.795	-0.891	16.216	-18.013	-18.013	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.029	0.032	18.591	0.168	0.168	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.910	-0.943	19.518	-12.524	-12.524	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.003	-0.003	18.700	-0.753	-0.753	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.817	-0.896	21.709	-11.024	-11.024	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.010	0.010	23.778	-0.381	-0.381	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.001	-0.008	25.499	0.557	0.557	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.011	-0.014	29.024	-0.257	-0.257	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.029	-0.008	30.758	0.503	0.503	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.040	0.040	27.645	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.854	0.926	26.247	11.591	11.591	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.003	-0.010	22.291	-0.515	-0.515	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.019	-0.013	22.615	0.544	0.544	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.013	0.015	19.314	-0.801	-0.801	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.015	-0.026	20.002	0.629	0.629	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.003	-0.015	19.791	-0.575	-0.575	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.061	0.023	21.220	0.701	0.701	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.012	-0.022	22.448	0.697	0.697	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.015	-0.002	21.781	-1.415	-1.415	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.006	-0.002	21.296	0.535	0.535	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.000	0.001	23.153	-0.467	-0.467	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.022	-0.010	20.768	0.216	0.216	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.029	-0.015	24.798	-0.264	-0.264	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.007	0.002	27.298	-0.227	-0.227	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.042	-0.024	29.474	0.143	0.143	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.886	-0.924	29.895	-10.062	-10.062	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.038	0.021	25.458	-0.407	-0.407	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.035	-0.006	27.064	0.206	0.206	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.001	0.001	25.160	-0.470	-0.470	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.006	-0.002	26.505	0.446	0.446	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.027	0.001	26.482	-0.437	-0.437	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.030	0.000	23.574	0.060	0.060	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.001	0.000	25.576	0.044	0.044	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.738	-0.862	23.005	-12.340	-12.340	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.743	-0.850	21.405	-15.186	-15.186	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.079	-0.048	23.419	0.210	0.210	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.021	-0.002	24.007	0.287	0.287	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.015	0.014	20.099	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.026	-0.017	22.809	0.326	0.326	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.005	-0.004	21.939	-0.352	-0.352	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.013	0.001	20.504	0.552	0.552	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.018	-0.014	20.347	-0.795	-0.795	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.000	-0.009	20.180	0.130	0.130	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.004	-0.001	20.770	-1.199	-1.199	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.837	-0.920	21.743	-12.139	-12.139	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.014	0.030	22.265	0.129	0.129	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.056	-0.043	23.076	0.708	0.708	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.004	0.004	22.191	-0.553	-0.553	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.870	0.918	25.056	10.961	10.961	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.006	-0.006	26.568	-0.471	-0.471	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.104	0.074	28.798	0.371	0.371	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.869	-0.927	30.133	-9.199	-9.199	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.005	-0.003	26.221	-0.476	-0.476	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.082	-0.040	26.446	0.538	0.538	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.026	0.025	23.770	-0.567	-0.567	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.023	0.015	24.516	0.114	0.114	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.043	0.029	24.100	-0.631	-0.631	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.803	0.925	25.257	10.715	10.715	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.096	0.044	27.186	-0.222	-0.222	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.786	0.893	24.959	11.715	11.715	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.052	-0.037	31.549	0.278	0.278	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.032	0.006	29.861	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.007	0.003	32.861	0.032	0.032	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.002	0.015	27.563	0.015	0.015	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.856	-0.908	29.429	-9.701	-9.701	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.024	-0.015	26.496	-0.303	-0.303	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.009	-0.015	24.953	0.352	0.352	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.011	0.000	24.943	-0.578	-0.578	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.022	-0.008	24.769	0.377	0.377	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.028	25.154	-0.857	-0.857	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.020	-0.042	26.225	0.959	0.959	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.097	0.063	26.470	-0.066	-0.066	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.037	-0.005	27.369	0.343	0.343	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.009	0.001	25.936	-0.466	-0.466	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.816	-0.894	28.991	-9.311	-9.311	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	0.005	30.664	-0.241	-0.241	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.002	-0.012	32.519	0.295	0.295	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.860	0.918	34.989	7.500	7.500	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.004	0.000	35.968	0.142	0.142	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.008	-0.014	38.901	0.028	0.028	0.000	0.000	0.000	0.000
239	A	239	ASN	0	-0.054	-0.031	42.086	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.954	0.988	37.898	7.970	7.970	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.015	-0.015	33.334	0.144	0.144	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.046	0.029	34.620	0.301	0.301	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.819	0.898	34.160	8.800	8.800	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.033	0.014	29.959	-0.340	-0.340	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.048	-0.023	30.533	0.378	0.378	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.003	0.004	28.871	-0.446	-0.446	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.066	-0.053	28.901	0.318	0.318	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.028	0.009	28.054	-0.470	-0.470	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.731	-0.858	29.950	-9.548	-9.548	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.841	-0.904	30.314	-9.313	-9.313	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.030	0.015	29.776	-0.405	-0.405	0.000	0.000	0.000	0.000
252	A	252	GLN	0	-0.054	-0.034	28.763	0.366	0.366	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.004	0.003	29.426	-0.405	-0.405	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.068	0.016	27.814	0.674	0.674	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.030	0.015	31.288	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.891	0.934	29.515	9.853	9.853	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.013	0.025	30.247	-0.286	-0.286	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.873	-0.951	30.854	-8.786	-8.786	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.008	30.795	-0.226	-0.226	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.882	0.924	32.953	9.566	9.566	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.078	0.045	33.763	-0.298	-0.298	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.852	-0.903	35.987	-8.013	-8.013	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.082	-0.026	38.111	0.364	0.364	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.817	-0.914	37.803	-7.778	-7.778	0.000	0.000	0.000	0.000
265	A	265	VAL	0	0.040	0.026	34.162	-0.291	-0.291	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.052	-0.023	34.855	0.268	0.268	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.051	0.027	32.969	-0.353	-0.353	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.030	-0.022	33.807	0.331	0.331	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.007	0.006	33.068	-0.500	-0.500	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.804	-0.898	32.408	-9.335	-9.335	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.009	-0.003	36.255	0.125	0.125	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.878	0.947	36.936	8.664	8.664	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.058	-0.035	34.176	0.313	0.313	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.921	0.970	37.902	7.705	7.705	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.025	0.026	33.609	-0.225	-0.225	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.777	0.885	33.479	9.589	9.589	0.000	0.000	0.000	0.000
277	A	277	ILE	0	0.022	0.001	34.360	-0.286	-0.286	0.000	0.000	0.000	0.000
278	A	278	THR	0	0.012	0.017	33.998	0.356	0.356	0.000	0.000	0.000	0.000
279	A	279	SER	0	-0.025	-0.016	34.222	-0.380	-0.380	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.014	0.021	33.232	0.405	0.405	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.015	-0.015	36.079	-0.055	-0.055	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.007	0.005	36.392	-0.117	-0.117	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.071	-0.014	34.427	-0.138	-0.138	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.834	0.911	34.936	9.221	9.221	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.026	0.010	35.133	-0.280	-0.280	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.056	-0.028	37.131	0.294	0.294	0.000	0.000	0.000	0.000
287	A	287	SER	0	0.032	-0.009	38.066	-0.168	-0.168	0.000	0.000	0.000	0.000
288	A	288	PRO	0	-0.042	-0.008	40.408	0.151	0.151	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.872	0.949	41.491	7.775	7.775	0.000	0.000	0.000	0.000
290	A	290	ILE	0	0.021	0.017	38.934	-0.253	-0.253	0.000	0.000	0.000	0.000
291	A	291	ASN	0	-0.045	-0.027	39.413	0.317	0.317	0.000	0.000	0.000	0.000
292	A	292	PHE	0	0.058	0.013	37.846	-0.260	-0.260	0.000	0.000	0.000	0.000
293	A	293	THR	0	-0.010	-0.017	38.449	0.250	0.250	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.057	0.033	38.132	-0.309	-0.309	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.910	0.962	39.817	7.516	7.516	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.040	-0.043	41.070	0.271	0.271	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.038	0.026	39.410	-0.237	-0.237	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.038	-0.010	39.449	0.174	0.174	0.000	0.000	0.000	0.000
299	A	299	ILE	0	0.047	0.030	38.991	-0.235	-0.235	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.038	-0.020	38.662	0.154	0.154	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.050	0.028	38.819	-0.159	-0.159	0.000	0.000	0.000	0.000

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