FMO DATABASE

FMODB ID: 53M1Z

Calculation Name: 4I8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I8O

Chain ID: A

ChEMBL ID:

UniProt ID: P52129

Base Structure: X-ray

Registration Date: 2023-06-20

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5143432.796487
FMO2-HF: Nuclear repulsion	5007901.410408
FMO2-HF: Total energy	-135531.386079
FMO2-MP2: Total energy	-135926.997177

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:5:ARG)

Summations of interaction energy for fragment #1(A:5: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.
-250.803	-249.741	55.118	-25.427	-30.752	-0.264

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.879

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	TYR	0	0.030	-0.028	2.388	-5.197	1.503	3.553	-3.673	-6.580	-0.011
4	A	8	LYS	1	0.920	0.955	4.937	24.660	24.727	-0.001	-0.003	-0.063	0.000
5	A	9	ASN	0	-0.075	-0.054	8.138	-1.877	-1.877	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.068	0.067	5.284	0.232	0.232	0.000	0.000	0.000	0.000
7	A	11	ASN	0	-0.018	-0.030	9.366	2.261	2.261	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.007	0.003	8.737	0.856	0.856	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.066	0.040	12.546	1.431	1.431	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.833	0.893	15.801	16.760	16.760	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.002	0.001	16.753	-0.126	-0.126	0.000	0.000	0.000	0.000
12	A	16	ASN	0	0.040	0.023	15.797	1.149	1.149	0.000	0.000	0.000	0.000
13	A	17	ILE	0	0.005	0.022	12.568	-0.423	-0.423	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.803	-0.870	14.506	-15.713	-15.713	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.003	-0.006	17.188	0.139	0.139	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.819	-0.904	12.227	-23.946	-23.946	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.044	-0.042	13.161	-1.103	-1.103	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.801	0.871	14.158	14.803	14.803	0.000	0.000	0.000	0.000
19	A	23	GLN	0	0.072	0.039	15.776	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	24	PHE	0	0.000	0.019	9.182	0.070	0.070	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.027	-0.030	13.221	0.419	0.419	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.944	-0.970	15.562	-14.687	-14.687	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.036	-0.036	14.641	0.981	0.981	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.794	0.903	10.897	24.607	24.607	0.000	0.000	0.000	0.000
25	A	29	ASN	0	-0.069	-0.025	15.683	0.900	0.900	0.000	0.000	0.000	0.000
26	A	30	TYR	0	-0.114	-0.072	12.941	0.842	0.842	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.019	-0.026	18.560	0.811	0.811	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.010	0.001	18.413	-0.415	-0.415	0.000	0.000	0.000	0.000
29	A	33	GLN	0	-0.002	0.008	20.669	0.274	0.274	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.039	-0.050	21.138	0.563	0.563	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.013	0.001	17.775	-0.922	-0.922	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.012	0.024	20.148	0.820	0.820	0.000	0.000	0.000	0.000
33	A	37	PRO	0	0.034	0.021	20.366	-0.772	-0.772	0.000	0.000	0.000	0.000
34	A	38	MET	0	-0.033	0.000	16.805	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	39	PRO	0	-0.003	-0.005	21.358	0.545	0.545	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.006	-0.008	24.341	-0.154	-0.154	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.020	0.000	25.523	0.404	0.404	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.881	0.965	16.710	15.517	15.517	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.069	0.025	20.488	-0.195	-0.195	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.030	0.001	17.685	-0.761	-0.761	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.026	0.013	15.918	0.849	0.849	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.841	0.881	16.259	14.962	14.962	0.000	0.000	0.000	0.000
43	A	47	VAL	0	0.040	0.023	14.480	0.818	0.818	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.019	-0.010	15.984	-0.741	-0.741	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.028	0.016	11.897	0.903	0.903	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.007	-0.019	17.747	-0.269	-0.269	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.977	0.994	18.029	15.716	15.716	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.043	0.013	20.429	0.070	0.070	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.021	0.015	22.709	-0.298	-0.298	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.048	-0.014	18.037	-0.175	-0.175	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.036	0.024	19.710	0.754	0.754	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.005	0.017	19.094	-0.644	-0.644	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.019	0.020	14.011	-0.152	-0.152	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.066	-0.054	14.974	1.329	1.329	0.000	0.000	0.000	0.000
55	A	59	VAL	0	0.019	0.018	10.216	-0.924	-0.924	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.814	-0.866	12.886	-16.244	-16.244	0.000	0.000	0.000	0.000
57	A	61	ILE	0	0.013	-0.004	11.428	-1.799	-1.799	0.000	0.000	0.000	0.000
58	A	62	PHE	0	-0.010	-0.007	12.958	1.566	1.566	0.000	0.000	0.000	0.000
59	A	63	TYR	0	0.029	0.002	14.192	-0.606	-0.606	0.000	0.000	0.000	0.000
60	A	64	ASN	0	-0.053	-0.021	12.528	1.267	1.267	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.015	-0.003	16.900	0.328	0.328	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.797	-0.862	15.894	-17.433	-17.433	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.024	0.023	18.459	0.079	0.079	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.002	-0.016	12.784	-0.918	-0.918	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.015	-0.020	11.392	1.643	1.643	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.044	-0.021	9.698	-2.090	-2.090	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.003	0.008	6.718	2.079	2.079	0.000	0.000	0.000	0.000
68	A	72	GLN	0	0.010	-0.001	8.219	-2.467	-2.467	0.000	0.000	0.000	0.000
69	A	73	TYR	0	0.045	0.004	5.717	1.689	1.689	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.031	-0.006	9.350	1.537	1.537	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.082	-0.045	12.102	2.032	2.032	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.046	0.024	15.273	-0.477	-0.477	0.000	0.000	0.000	0.000
73	A	77	ALA	0	0.009	-0.005	18.131	0.007	0.007	0.000	0.000	0.000	0.000
74	A	78	ASN	0	-0.020	-0.022	15.771	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.908	0.962	12.369	17.291	17.291	0.000	0.000	0.000	0.000
76	A	80	SER	0	0.049	0.029	10.413	-1.649	-1.649	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.000	0.015	9.904	-1.961	-1.961	0.000	0.000	0.000	0.000
78	A	82	GLY	0	0.010	-0.006	10.939	-0.774	-0.774	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.029	-0.023	4.590	4.831	4.918	-0.001	-0.003	-0.082	0.000
80	A	84	GLU	-1	-0.754	-0.839	5.875	-31.716	-31.716	0.000	0.000	0.000	0.000
81	A	85	LEU	0	0.012	0.026	6.822	-2.507	-2.507	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.013	-0.013	5.708	-0.330	-0.330	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.761	-0.848	1.743	-99.821	-104.307	17.242	-6.490	-6.266	-0.067
84	A	88	HIS	0	-0.014	-0.008	3.368	-5.065	-4.836	0.003	0.103	-0.336	-0.001
85	A	89	LEU	0	-0.005	-0.017	6.207	1.398	1.398	0.000	0.000	0.000	0.000
86	A	90	PHE	0	-0.018	-0.012	2.622	-8.929	-4.970	7.591	-3.039	-8.511	-0.037
87	A	91	GLU	-1	-0.831	-0.903	1.754	-126.671	-132.217	26.732	-12.316	-8.870	-0.148
88	A	92	THR	0	-0.063	-0.021	5.013	5.849	5.901	-0.001	-0.006	-0.044	0.000
89	A	93	ILE	0	-0.063	-0.016	6.854	4.281	4.281	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.057	0.030	7.253	-2.913	-2.913	0.000	0.000	0.000	0.000
91	A	95	PRO	0	0.056	0.004	6.952	0.197	0.197	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.041	0.027	8.654	0.410	0.410	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.870	-0.928	10.249	-20.206	-20.206	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.060	-0.035	5.636	0.232	0.232	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.848	-0.893	10.124	-18.059	-18.059	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.041	-0.024	13.152	0.586	0.586	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.001	0.008	16.154	0.278	0.278	0.000	0.000	0.000	0.000
98	A	102	ASN	0	0.050	0.014	19.822	0.437	0.437	0.000	0.000	0.000	0.000
99	A	103	MET	0	-0.015	0.019	22.635	0.270	0.270	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.006	-0.008	25.308	0.201	0.201	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.017	0.026	29.117	0.014	0.014	0.000	0.000	0.000	0.000
102	A	106	GLN	0	0.020	-0.014	31.760	0.279	0.279	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.017	0.019	35.508	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	108	PHE	0	0.022	0.018	34.187	0.078	0.078	0.000	0.000	0.000	0.000
105	A	109	VAL	0	0.032	-0.001	38.332	0.095	0.095	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.750	-0.851	39.522	-7.715	-7.715	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.003	-0.003	39.894	-0.180	-0.180	0.000	0.000	0.000	0.000
108	A	112	SER	0	-0.043	-0.017	39.152	0.053	0.053	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.022	-0.016	34.214	-0.206	-0.206	0.000	0.000	0.000	0.000
110	A	114	LEU	0	0.029	0.020	35.678	-0.218	-0.218	0.000	0.000	0.000	0.000
111	A	115	PRO	0	0.051	0.022	36.920	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.033	-0.004	31.982	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.032	-0.001	31.583	-0.350	-0.350	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.900	-0.959	33.188	-8.130	-8.130	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.031	-0.007	33.283	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.057	-0.071	29.370	-0.322	-0.322	0.000	0.000	0.000	0.000
117	A	121	ALA	0	-0.001	0.004	29.915	-0.371	-0.371	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.799	-0.886	32.266	-8.541	-8.541	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.855	-0.925	27.948	-10.844	-10.844	0.000	0.000	0.000	0.000
120	A	124	SER	0	0.010	-0.007	29.498	-0.138	-0.138	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.017	0.007	23.169	0.268	0.268	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.066	-0.026	24.205	-0.577	-0.577	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.847	-0.920	27.694	-9.167	-9.167	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.057	-0.033	29.461	-0.333	-0.333	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.855	0.932	28.805	10.522	10.522	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.761	-0.846	33.146	-8.196	-8.196	0.000	0.000	0.000	0.000
127	A	131	HIS	0	-0.014	-0.004	30.452	-0.124	-0.124	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.026	-0.021	34.185	0.041	0.041	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.772	0.820	36.566	7.600	7.600	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.016	-0.004	38.496	0.212	0.212	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.025	0.004	41.838	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	136	HIS	0	0.004	0.009	39.935	0.026	0.026	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.032	-0.033	34.664	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.009	0.013	36.857	0.145	0.145	0.000	0.000	0.000	0.000
135	A	139	VAL	0	-0.033	-0.013	31.076	-0.204	-0.204	0.000	0.000	0.000	0.000
136	A	140	TRP	0	0.033	-0.012	32.273	0.142	0.142	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.765	0.865	26.069	11.223	11.223	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.042	0.032	26.779	0.241	0.241	0.000	0.000	0.000	0.000
139	A	143	ILE	0	-0.026	-0.020	25.536	-0.404	-0.404	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.020	-0.003	22.385	0.107	0.107	0.000	0.000	0.000	0.000
141	A	145	THR	0	-0.018	-0.022	23.954	-0.184	-0.184	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.008	-0.005	22.374	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	147	TYR	0	-0.007	-0.010	17.561	-0.876	-0.876	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.052	-0.038	15.477	1.465	1.465	0.000	0.000	0.000	0.000
145	A	149	ASP	-1	-0.821	-0.906	18.746	-15.810	-15.810	0.000	0.000	0.000	0.000
146	A	150	GLU	-1	-0.775	-0.890	20.615	-10.863	-10.863	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.064	-0.002	22.459	-0.344	-0.344	0.000	0.000	0.000	0.000
148	A	152	THR	0	0.013	0.001	24.249	0.638	0.638	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.007	0.000	26.651	-0.181	-0.181	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.026	0.004	29.411	0.269	0.269	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.009	0.018	32.208	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	156	HIS	0	0.019	0.003	31.577	0.422	0.422	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.052	0.019	36.723	0.083	0.083	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.031	-0.015	40.241	0.030	0.030	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.053	-0.024	37.686	0.019	0.019	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.045	0.034	38.767	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.808	0.908	33.585	8.088	8.088	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.027	0.021	31.418	0.033	0.033	0.000	0.000	0.000	0.000
159	A	163	GLN	0	-0.010	-0.002	26.779	0.124	0.124	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.019	0.009	24.594	0.075	0.075	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.042	-0.044	23.058	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.043	0.027	20.390	0.286	0.286	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.879	0.944	12.646	20.495	20.495	0.000	0.000	0.000	0.000
164	A	168	PRO	0	-0.028	0.001	15.555	0.797	0.797	0.000	0.000	0.000	0.000
165	A	169	LEU	0	0.014	-0.005	14.186	-0.386	-0.386	0.000	0.000	0.000	0.000
166	A	170	SER	0	0.072	0.026	17.835	0.840	0.840	0.000	0.000	0.000	0.000
167	A	171	CYS	0	-0.026	-0.009	20.646	0.840	0.840	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.033	-0.033	20.754	0.622	0.622	0.000	0.000	0.000	0.000
169	A	173	ARG	1	0.851	0.934	16.536	17.174	17.174	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.041	0.050	22.618	0.444	0.444	0.000	0.000	0.000	0.000
171	A	175	PHE	0	0.014	0.004	25.848	0.472	0.472	0.000	0.000	0.000	0.000
172	A	176	THR	0	-0.020	-0.052	24.379	0.406	0.406	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.023	-0.005	26.558	0.373	0.373	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.038	-0.025	28.156	0.486	0.486	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.023	-0.003	29.636	0.357	0.357	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.015	0.001	29.354	0.279	0.279	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.058	-0.035	31.306	0.153	0.153	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.020	-0.003	34.623	0.271	0.271	0.000	0.000	0.000	0.000
179	A	183	LEU	0	-0.037	0.015	30.523	0.121	0.121	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.809	-0.911	34.623	-8.741	-8.741	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.028	0.001	32.389	-0.237	-0.237	0.000	0.000	0.000	0.000
182	A	186	GLN	0	0.051	0.019	31.242	-0.349	-0.349	0.000	0.000	0.000	0.000
183	A	187	GLY	0	-0.003	-0.007	29.931	-0.358	-0.358	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.012	-0.017	29.281	-0.358	-0.358	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.757	-0.882	26.960	-10.944	-10.944	0.000	0.000	0.000	0.000
186	A	190	LYS	1	0.779	0.885	25.527	10.129	10.129	0.000	0.000	0.000	0.000
187	A	191	VAL	0	0.000	-0.003	24.321	-0.541	-0.541	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.035	0.009	22.984	-0.524	-0.524	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.015	-0.014	21.146	-0.727	-0.727	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.781	0.885	15.508	16.316	16.316	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.001	-0.002	19.261	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.820	-0.911	21.862	-10.436	-10.436	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.891	-0.934	24.326	-10.070	-10.070	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.008	0.019	26.160	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.807	0.866	27.321	10.653	10.653	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.053	0.016	29.680	0.271	0.271	0.000	0.000	0.000	0.000
197	A	201	ASN	0	-0.066	-0.051	31.319	0.236	0.236	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.021	0.004	31.988	0.294	0.294	0.000	0.000	0.000	0.000
199	A	203	VAL	0	-0.024	0.004	32.178	0.128	0.128	0.000	0.000	0.000	0.000
200	A	204	GLN	0	0.001	-0.007	35.208	0.246	0.246	0.000	0.000	0.000	0.000
201	A	205	GLN	0	0.033	-0.002	35.909	0.011	0.011	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.759	-0.848	39.134	-7.060	-7.060	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.012	0.011	37.867	0.065	0.065	0.000	0.000	0.000	0.000
204	A	208	ALA	0	0.024	0.013	35.722	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.776	0.844	37.250	6.971	6.971	0.000	0.000	0.000	0.000
206	A	210	THR	0	0.016	0.001	40.320	0.120	0.120	0.000	0.000	0.000	0.000
207	A	211	TYR	0	-0.027	-0.004	32.783	-0.048	-0.048	0.000	0.000	0.000	0.000
208	A	212	LEU	0	0.034	0.006	36.338	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.024	0.019	38.531	0.020	0.020	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.084	-0.054	39.991	0.138	0.138	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.057	-0.022	35.830	0.012	0.012	0.000	0.000	0.000	0.000
212	A	216	MET	0	-0.045	-0.014	37.157	0.039	0.039	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.018	0.011	41.251	0.128	0.128	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.902	-0.956	44.637	-6.527	-6.527	0.000	0.000	0.000	0.000
215	A	219	ALA	0	-0.029	-0.014	43.210	0.105	0.105	0.000	0.000	0.000	0.000
216	A	220	TYR	0	-0.072	-0.054	42.485	0.049	0.049	0.000	0.000	0.000	0.000
217	A	221	PRO	0	-0.027	-0.022	44.749	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	222	HIS	0	-0.007	0.004	46.718	0.142	0.142	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.038	-0.004	40.785	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	224	HIS	0	0.033	0.022	42.920	0.020	0.020	0.000	0.000	0.000	0.000
221	A	225	VAL	0	0.084	0.032	42.639	-0.182	-0.182	0.000	0.000	0.000	0.000
222	A	226	THR	0	-0.008	-0.012	39.544	-0.117	-0.117	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.029	-0.009	38.384	-0.240	-0.240	0.000	0.000	0.000	0.000
224	A	228	GLU	-1	-0.790	-0.871	37.985	-7.457	-7.457	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.887	0.948	36.304	8.237	8.237	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.034	0.006	32.538	-0.218	-0.218	0.000	0.000	0.000	0.000
227	A	231	LEU	0	0.044	0.018	33.637	-0.326	-0.326	0.000	0.000	0.000	0.000
228	A	232	VAL	0	0.045	0.017	33.932	-0.227	-0.227	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.020	-0.028	33.522	-0.104	-0.104	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.030	-0.008	30.157	-0.263	-0.263	0.000	0.000	0.000	0.000
231	A	235	LEU	0	-0.043	-0.006	29.533	-0.388	-0.388	0.000	0.000	0.000	0.000
232	A	236	CYS	0	-0.035	-0.026	30.932	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.003	-0.008	26.110	-0.173	-0.173	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.761	0.874	26.156	10.329	10.329	0.000	0.000	0.000	0.000
235	A	239	LEU	0	-0.053	-0.032	27.024	-0.188	-0.188	0.000	0.000	0.000	0.000
236	A	240	ALA	0	-0.011	-0.001	28.345	0.095	0.095	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.016	0.013	22.952	-0.134	-0.134	0.000	0.000	0.000	0.000
238	A	242	PRO	0	-0.012	0.004	20.541	0.085	0.085	0.000	0.000	0.000	0.000
239	A	243	ASP	-1	-0.858	-0.929	17.054	-16.854	-16.854	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.066	-0.035	16.187	-0.248	-0.248	0.000	0.000	0.000	0.000
241	A	245	PRO	0	-0.005	0.004	11.201	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	246	ASP	-1	-0.800	-0.901	13.118	-17.788	-17.788	0.000	0.000	0.000	0.000
243	A	247	TYR	0	0.007	-0.015	15.363	0.987	0.987	0.000	0.000	0.000	0.000
244	A	248	CYS	0	-0.045	-0.028	17.435	1.037	1.037	0.000	0.000	0.000	0.000
245	A	249	MET	0	0.027	0.016	19.092	0.439	0.439	0.000	0.000	0.000	0.000
246	A	250	LEU	0	0.016	0.009	21.392	0.658	0.658	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.020	-0.009	23.919	0.574	0.574	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.025	-0.033	23.013	0.257	0.257	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.003	0.016	27.164	0.347	0.347	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.763	-0.854	29.329	-9.887	-9.887	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.021	0.015	26.329	0.356	0.356	0.000	0.000	0.000	0.000
252	A	256	ARG	1	0.940	0.977	30.506	9.228	9.228	0.000	0.000	0.000	0.000
253	A	257	THR	0	-0.013	-0.023	32.339	0.407	0.407	0.000	0.000	0.000	0.000
254	A	258	ILE	0	-0.036	-0.014	32.162	0.274	0.274	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.827	-0.899	33.333	-8.892	-8.892	0.000	0.000	0.000	0.000
256	A	260	GLY	0	-0.003	-0.001	35.619	0.219	0.219	0.000	0.000	0.000	0.000
257	A	261	VAL	0	0.010	-0.006	38.466	0.231	0.231	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.005	0.006	36.727	0.217	0.217	0.000	0.000	0.000	0.000
259	A	263	LYS	1	0.854	0.911	36.812	8.549	8.549	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.032	-0.004	41.211	0.248	0.248	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.866	0.931	43.172	7.138	7.138	0.000	0.000	0.000	0.000
262	A	266	MET	0	-0.021	-0.010	41.554	0.055	0.055	0.000	0.000	0.000	0.000
263	A	267	SER	0	0.052	0.028	45.062	0.130	0.130	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.066	-0.027	46.958	0.160	0.160	0.000	0.000	0.000	0.000
265	A	269	LEU	0	-0.077	-0.046	46.828	0.120	0.120	0.000	0.000	0.000	0.000
266	A	270	GLY	0	0.011	0.015	49.857	0.028	0.028	0.000	0.000	0.000	0.000
267	A	271	MET	0	-0.077	-0.026	45.326	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	272	PRO	0	0.022	0.014	45.236	-0.161	-0.161	0.000	0.000	0.000	0.000
269	A	273	VAL	0	-0.024	0.000	39.442	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	274	GLN	0	0.012	0.010	42.249	-0.184	-0.184	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.023	-0.005	35.980	0.026	0.026	0.000	0.000	0.000	0.000
272	A	276	PRO	0	0.049	0.022	38.255	0.241	0.241	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.037	-0.019	37.833	-0.177	-0.177	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.039	0.012	37.799	-0.155	-0.155	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.029	-0.021	35.179	0.197	0.197	0.000	0.000	0.000	0.000
276	A	280	GLY	0	0.045	0.037	38.133	0.095	0.095	0.000	0.000	0.000	0.000
277	A	281	THR	0	-0.023	-0.017	38.784	0.132	0.132	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.037	-0.037	41.507	0.244	0.244	0.000	0.000	0.000	0.000
279	A	283	PHE	0	-0.026	-0.008	38.596	0.072	0.072	0.000	0.000	0.000	0.000
280	A	284	ASP	-1	-0.823	-0.890	39.619	-7.517	-7.517	0.000	0.000	0.000	0.000
281	A	285	LYS	1	0.885	0.916	31.046	9.628	9.628	0.000	0.000	0.000	0.000
282	A	286	PRO	0	0.001	0.018	36.585	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	287	ALA	0	0.016	0.016	33.586	-0.243	-0.243	0.000	0.000	0.000	0.000
284	A	288	ALA	0	0.003	0.001	30.157	-0.250	-0.250	0.000	0.000	0.000	0.000
285	A	289	HIS	0	0.006	0.003	31.263	-0.393	-0.393	0.000	0.000	0.000	0.000
286	A	290	TYR	0	-0.015	-0.023	31.297	0.163	0.163	0.000	0.000	0.000	0.000
287	A	291	ILE	0	-0.022	-0.022	36.727	0.054	0.054	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.004	0.008	40.505	-0.028	-0.028	0.000	0.000	0.000	0.000
289	A	293	LYS	1	0.862	0.926	41.516	7.667	7.667	0.000	0.000	0.000	0.000
290	A	294	PRO	0	0.026	-0.001	45.137	0.116	0.116	0.000	0.000	0.000	0.000
291	A	295	GLN	0	0.003	-0.005	48.174	0.050	0.050	0.000	0.000	0.000	0.000
292	A	296	PHE	0	0.054	0.027	46.311	0.101	0.101	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.009	0.017	46.740	0.063	0.063	0.000	0.000	0.000	0.000
294	A	298	ALA	0	-0.019	-0.011	48.513	0.063	0.063	0.000	0.000	0.000	0.000
295	A	299	THR	0	-0.065	-0.038	50.820	0.126	0.126	0.000	0.000	0.000	0.000
296	A	300	LEU	0	-0.033	-0.010	47.216	0.020	0.020	0.000	0.000	0.000	0.000
297	A	301	ARG	1	0.833	0.878	50.127	6.232	6.232	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.055	0.000	48.006	-0.127	-0.127	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.804	-0.859	46.186	-6.595	-6.595	0.000	0.000	0.000	0.000
300	A	304	GLN	0	0.061	0.031	45.020	-0.061	-0.061	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.035	0.032	43.979	-0.180	-0.180	0.000	0.000	0.000	0.000
302	A	306	ASN	0	0.018	0.015	41.870	-0.262	-0.262	0.000	0.000	0.000	0.000
303	A	307	ILE	0	0.001	0.023	40.344	-0.264	-0.264	0.000	0.000	0.000	0.000
304	A	308	ILE	0	0.020	0.009	39.522	-0.235	-0.235	0.000	0.000	0.000	0.000
305	A	309	SER	0	-0.016	-0.025	38.805	-0.194	-0.194	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.049	-0.019	35.594	-0.319	-0.319	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.006	-0.002	34.744	-0.318	-0.318	0.000	0.000	0.000	0.000
308	A	312	TYR	0	0.004	0.003	34.274	-0.330	-0.330	0.000	0.000	0.000	0.000
309	A	313	THR	0	0.002	-0.012	31.816	-0.279	-0.279	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.026	-0.017	29.060	-0.378	-0.378	0.000	0.000	0.000	0.000
311	A	315	PHE	0	-0.013	-0.014	29.256	-0.382	-0.382	0.000	0.000	0.000	0.000
312	A	316	ASN	0	0.018	0.019	29.179	-0.501	-0.501	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.039	0.019	25.663	-0.332	-0.332	0.000	0.000	0.000	0.000
314	A	318	GLU	-1	-0.763	-0.857	24.425	-12.853	-12.853	0.000	0.000	0.000	0.000
315	A	319	ARG	1	0.784	0.901	24.091	9.803	9.803	0.000	0.000	0.000	0.000
316	A	320	HIS	0	-0.040	-0.023	22.673	0.085	0.085	0.000	0.000	0.000	0.000
317	A	321	SER	0	-0.008	-0.025	20.635	-0.659	-0.659	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.082	-0.022	19.549	-0.891	-0.891	0.000	0.000	0.000	0.000
319	A	323	PHE	0	-0.031	-0.029	19.918	-0.578	-0.578	0.000	0.000	0.000	0.000
320	A	324	HIS	0	0.039	0.033	20.234	-0.619	-0.619	0.000	0.000	0.000	0.000
321	A	325	MET	0	-0.082	-0.021	14.844	-0.320	-0.320	0.000	0.000	0.000	0.000
322	A	326	GLU	-1	-0.882	-0.915	15.014	-16.481	-16.481	0.000	0.000	0.000	0.000
323	A	336	SER	0	0.069	0.037	19.480	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	337	ASP	-1	-0.796	-0.911	16.122	-17.113	-17.113	0.000	0.000	0.000	0.000
325	A	338	MET	0	0.066	0.051	18.842	0.189	0.189	0.000	0.000	0.000	0.000
326	A	339	ALA	0	-0.001	-0.005	21.684	0.575	0.575	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.832	0.907	16.991	16.808	16.808	0.000	0.000	0.000	0.000
328	A	341	LEU	0	-0.009	0.005	21.963	0.413	0.413	0.000	0.000	0.000	0.000
329	A	342	MET	0	0.038	0.019	23.451	0.449	0.449	0.000	0.000	0.000	0.000
330	A	343	GLY	0	0.002	0.024	26.009	0.484	0.484	0.000	0.000	0.000	0.000
331	A	344	LYS	1	0.793	0.864	21.527	13.447	13.447	0.000	0.000	0.000	0.000
332	A	345	ALA	0	0.041	0.016	26.862	0.317	0.317	0.000	0.000	0.000	0.000
333	A	346	THR	0	0.007	-0.008	29.034	0.440	0.440	0.000	0.000	0.000	0.000
334	A	347	ARG	1	0.827	0.908	26.897	11.171	11.171	0.000	0.000	0.000	0.000
335	A	348	ALA	0	0.004	0.011	30.322	0.278	0.278	0.000	0.000	0.000	0.000
336	A	349	TRP	0	-0.007	-0.026	31.081	0.287	0.287	0.000	0.000	0.000	0.000
337	A	350	GLY	0	0.040	0.028	34.944	0.271	0.271	0.000	0.000	0.000	0.000
338	A	351	ILE	0	0.014	0.007	33.079	0.242	0.242	0.000	0.000	0.000	0.000
339	A	352	ILE	0	-0.022	-0.014	34.528	0.218	0.218	0.000	0.000	0.000	0.000
340	A	353	LYS	1	0.898	0.932	38.160	7.705	7.705	0.000	0.000	0.000	0.000
341	A	354	ASP	-1	-0.855	-0.922	39.994	-7.384	-7.384	0.000	0.000	0.000	0.000
342	A	355	LEU	0	-0.063	-0.035	37.991	0.186	0.186	0.000	0.000	0.000	0.000
343	A	356	TYR	0	-0.006	-0.003	41.536	0.098	0.098	0.000	0.000	0.000	0.000
344	A	357	ILE	0	-0.035	0.009	44.257	0.160	0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)