FMO DATABASE

FMODB ID: JL4J9

Calculation Name: 1NXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NXZ

Chain ID: A

ChEMBL ID:

UniProt ID: P44627

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	OptHSide
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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3016120.613585
FMO2-HF: Nuclear repulsion	2919575.233826
FMO2-HF: Total energy	-96545.379759
FMO2-MP2: Total energy	-96825.257086

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.
-207.872	-217.372	42.281	-17.739	-15.041	-0.182

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 : 0.830 / 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	4	PRO	0	0.004	0.020	1.790	-41.549	-49.226	22.862	-8.382	-6.803	-0.082
4	A	5	ARG	1	0.767	0.865	2.506	49.996	51.386	0.846	-0.456	-1.780	0.001
5	A	6	ILE	0	-0.051	-0.030	4.661	5.843	5.902	-0.001	-0.010	-0.048	0.000
6	A	7	TYR	0	0.011	0.004	8.301	0.647	0.647	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.049	-0.033	11.210	0.482	0.482	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.037	-0.039	14.008	0.360	0.360	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.029	-0.003	17.057	0.973	0.973	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.014	0.003	16.738	-0.797	-0.797	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.027	0.001	12.292	0.604	0.604	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.883	-0.932	16.102	-16.113	-16.113	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.056	-0.036	17.569	0.582	0.582	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.022	0.012	17.240	1.063	1.063	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.034	0.011	17.274	-0.755	-0.755	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.011	0.003	17.405	-0.723	-0.723	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.073	-0.006	15.258	0.339	0.339	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.016	0.012	17.034	-0.339	-0.339	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.021	0.014	12.054	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.058	0.022	15.451	1.060	1.060	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.814	-0.893	17.004	-13.964	-13.964	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.864	-0.925	16.409	-16.563	-16.563	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.068	0.034	12.601	-0.608	-0.608	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.018	0.014	13.685	-0.871	-0.871	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.020	-0.014	16.010	0.476	0.476	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.044	0.015	9.402	2.351	2.351	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.060	0.024	10.364	-0.543	-0.543	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.035	0.026	12.925	0.078	0.078	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.877	0.933	16.427	15.077	15.077	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.068	-0.033	13.059	0.766	0.766	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.018	-0.018	8.639	0.066	0.066	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.849	0.951	12.018	17.270	17.270	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.014	0.018	8.948	-0.747	-0.747	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.008	0.002	12.754	1.157	1.157	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.806	-0.915	14.225	-17.573	-17.573	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.061	-0.034	14.759	0.406	0.406	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.908	-0.956	9.033	-28.325	-28.325	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.044	-0.027	7.528	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.012	-0.013	5.887	-2.055	-2.055	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.792	-0.866	1.663	-111.987	-115.293	18.575	-8.891	-6.378	-0.101
41	A	42	LEU	0	0.023	0.013	5.048	-0.730	-0.696	-0.001	0.000	-0.032	0.000
42	A	43	PHE	0	0.042	0.016	7.317	-0.678	-0.678	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.709	-0.801	9.657	-19.964	-19.964	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.011	0.002	12.526	1.459	1.459	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.082	-0.066	13.937	1.039	1.039	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.001	-0.031	12.509	-0.681	-0.681	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.004	0.002	11.060	-1.472	-1.472	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.042	-0.014	4.998	-1.195	-1.195	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.037	-0.070	7.963	3.139	3.139	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.007	0.017	7.006	-1.812	-1.812	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.022	0.001	7.942	3.881	3.881	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.946	0.974	9.505	18.682	18.682	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.024	0.015	11.468	1.647	1.647	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.007	0.003	13.935	0.550	0.550	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.866	-0.943	17.221	-12.786	-12.786	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.037	-0.009	16.272	-0.591	-0.591	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.049	0.015	18.307	0.869	0.869	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.940	0.950	20.237	11.685	11.685	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.746	0.847	21.867	13.784	13.784	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.020	0.030	20.440	0.301	0.301	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.024	0.019	13.996	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.841	0.931	16.841	13.829	13.829	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.006	-0.021	12.212	-0.580	-0.580	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.927	-0.966	14.465	-16.379	-16.379	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.044	-0.039	12.611	-1.975	-1.975	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.012	-0.015	11.383	1.253	1.253	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.001	0.003	12.326	1.082	1.082	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.804	0.895	11.593	17.797	17.797	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.965	-0.969	9.014	-29.356	-29.356	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.023	0.011	10.448	-1.633	-1.633	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.033	-0.021	7.319	-1.386	-1.386	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.810	-0.893	9.435	-21.497	-21.497	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.880	0.941	5.324	40.194	40.194	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.808	-0.873	10.955	-21.303	-21.303	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.023	0.013	14.523	0.554	0.554	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.068	-0.028	17.488	0.406	0.406	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.024	0.000	20.426	0.926	0.926	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.850	0.918	21.369	11.206	11.206	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.009	-0.013	22.219	0.726	0.726	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.009	0.012	23.515	-0.461	-0.461	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.002	-0.002	24.194	0.485	0.485	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.042	0.027	26.843	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.010	-0.011	27.235	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.020	-0.003	29.588	0.058	0.058	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.025	-0.007	30.574	-0.144	-0.144	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.002	-0.034	32.329	0.307	0.307	0.000	0.000	0.000	0.000
87	A	88	ARG	0	0.034	0.034	33.235	-0.405	-0.405	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.019	-0.016	33.579	-0.131	-0.131	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.899	-0.969	28.047	-10.951	-10.951	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.847	0.913	25.121	11.229	11.229	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.077	0.048	25.070	-0.435	-0.435	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.817	-0.903	21.883	-12.670	-12.670	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.010	-0.019	20.493	-0.728	-0.728	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.002	0.013	20.301	-0.658	-0.658	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.001	0.010	19.149	-0.400	-0.400	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.009	0.016	15.034	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.855	0.897	15.492	17.323	17.323	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.005	-0.008	17.340	-0.131	-0.131	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.037	-0.014	14.157	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.826	-0.891	12.064	-21.169	-21.169	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.055	-0.028	13.950	-0.533	-0.533	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.091	0.045	15.894	0.854	0.854	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.048	-0.011	16.950	0.622	0.622	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.046	0.026	18.765	-0.319	-0.319	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.002	0.010	20.557	-0.163	-0.163	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.006	0.006	21.040	0.285	0.285	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.003	25.142	0.034	0.034	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.029	0.011	27.825	0.218	0.218	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.014	-0.024	29.810	0.332	0.332	0.000	0.000	0.000	0.000
110	A	111	TRP	0	-0.003	-0.004	33.418	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.004	-0.043	36.580	0.095	0.095	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.822	-0.895	38.972	-7.169	-7.169	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.869	0.949	41.615	7.380	7.380	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.087	-0.026	36.541	-0.091	-0.091	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.025	0.013	37.754	-0.125	-0.125	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.034	-0.016	35.076	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.925	0.955	37.370	8.363	8.363	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.049	0.010	38.438	-0.147	-0.147	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.910	-0.936	37.460	-8.646	-8.646	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.092	0.052	36.242	-0.284	-0.284	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.824	-0.913	34.674	-8.778	-8.778	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.859	0.890	33.358	8.988	8.988	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.021	0.004	31.770	-0.400	-0.400	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.795	-0.884	30.537	-11.029	-11.029	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.834	0.902	28.802	10.184	10.184	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.849	0.925	27.351	10.996	10.996	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.028	0.019	26.069	-0.517	-0.517	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.007	0.020	24.426	-0.655	-0.655	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.035	-0.025	22.607	-0.555	-0.555	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.018	-0.033	21.448	-0.502	-0.502	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.040	0.023	18.769	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.840	0.898	17.984	14.832	14.832	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.033	-0.008	16.624	-1.159	-1.159	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.029	0.013	15.725	-1.155	-1.155	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.020	0.015	13.315	-1.100	-1.100	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.023	0.012	12.269	-2.042	-2.042	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.006	-0.009	10.954	-2.258	-2.258	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.024	0.017	10.615	-0.926	-0.926	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.853	-0.921	7.816	-32.180	-32.180	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.044	-0.029	6.503	-5.469	-5.469	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.088	-0.033	6.108	-2.841	-2.841	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.008	0.003	5.970	-0.948	-0.948	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.753	0.825	6.793	20.752	20.752	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.027	0.006	6.898	-3.663	-3.663	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.012	0.016	10.457	1.560	1.560	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.008	-0.018	13.508	-0.766	-0.766	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.015	0.008	15.597	1.042	1.042	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.898	-0.951	18.856	-12.719	-12.719	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.068	-0.038	20.909	0.331	0.331	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.872	0.914	24.090	11.098	11.098	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.001	-0.013	27.485	0.038	0.038	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.024	-0.019	30.622	0.061	0.061	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.008	0.020	32.992	0.110	0.110	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.843	0.911	35.415	7.866	7.866	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.049	0.024	36.566	-0.108	-0.108	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.002	-0.004	37.609	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.785	-0.884	38.164	-8.076	-8.076	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.004	-0.023	30.106	0.095	0.095	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.047	-0.020	35.523	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.018	0.011	37.422	0.049	0.049	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.808	-0.857	32.572	-9.975	-9.975	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.038	-0.023	36.023	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.802	-0.897	30.108	-10.412	-10.412	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.007	0.004	32.266	-0.201	-0.201	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.050	-0.010	30.432	-0.047	-0.047	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.010	-0.001	31.633	0.327	0.327	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.855	0.929	32.198	8.303	8.303	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.010	0.020	30.623	0.231	0.231	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.006	-0.010	33.570	-0.218	-0.218	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.010	-0.009	31.192	0.084	0.084	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.089	0.043	35.486	0.132	0.132	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.016	-0.009	38.932	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.866	0.920	40.311	7.010	7.010	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.053	0.058	39.011	0.127	0.127	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.015	-0.008	41.023	0.040	0.040	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.056	0.015	37.213	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.027	-0.003	34.688	-0.130	-0.130	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.097	0.048	28.314	0.119	0.119	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.993	0.988	31.077	9.326	9.326	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.105	-0.056	32.197	0.179	0.179	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.001	0.022	31.349	0.259	0.259	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.011	0.007	33.818	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.001	-0.014	32.492	-0.171	-0.171	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.011	0.018	27.403	0.015	0.015	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.022	0.010	30.747	0.036	0.036	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.062	0.014	29.365	-0.335	-0.335	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.009	0.015	28.357	-0.346	-0.346	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.023	0.016	26.918	-0.313	-0.313	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.017	-0.002	27.017	0.535	0.535	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.806	0.888	27.794	9.710	9.710	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.014	-0.005	27.011	0.383	0.383	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.011	0.000	29.842	-0.203	-0.203	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.045	-0.023	28.457	0.097	0.097	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.024	0.006	31.704	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.027	0.012	33.388	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.817	-0.911	33.737	-8.968	-8.968	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.056	-0.003	37.140	0.222	0.222	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.027	-0.009	38.768	0.242	0.242	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.030	0.003	37.824	-0.072	-0.072	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.085	-0.072	41.796	0.189	0.189	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.044	0.009	45.068	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.038	0.015	47.055	0.082	0.082	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.787	-0.874	40.840	-7.976	-7.976	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.002	-0.005	42.252	-0.125	-0.125	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.074	0.051	43.733	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.023	-0.008	41.989	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.015	-0.022	38.994	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.935	-0.968	41.515	-6.995	-6.995	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.025	0.002	44.321	0.080	0.080	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.088	-0.060	39.688	-0.120	-0.120	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.000	0.012	40.300	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.060	-0.037	34.912	-0.199	-0.199	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.044	-0.013	36.652	0.230	0.230	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.856	-0.934	36.684	-7.985	-7.985	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.040	-0.029	32.066	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.067	-0.031	36.017	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.015	-0.010	29.326	-0.218	-0.218	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.021	-0.001	33.173	-0.106	-0.106	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.941	0.949	34.985	8.076	8.076	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.938	0.979	31.922	9.384	9.384	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.054	0.033	35.220	-0.144	-0.144	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.029	-0.013	29.663	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.879	0.932	30.145	9.984	9.984	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.020	-0.014	29.637	-0.214	-0.214	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.738	-0.857	25.492	-10.838	-10.838	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.062	-0.026	25.716	-0.277	-0.277	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.010	-0.002	26.722	-0.233	-0.233	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.065	0.036	25.702	-0.205	-0.205	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.045	0.024	20.720	-0.296	-0.296	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.024	0.001	23.167	-0.334	-0.334	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.002	-0.009	25.525	0.033	0.033	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.001	0.003	20.904	0.054	0.054	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.006	-0.011	21.454	-0.469	-0.469	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.037	-0.012	22.420	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.015	-0.002	25.011	0.217	0.217	0.000	0.000	0.000	0.000
236	A	237	GLN	0	0.075	0.042	18.954	0.583	0.583	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.074	-0.017	21.258	-0.068	-0.068	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.130	-0.072	23.137	0.341	0.341	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.037	-0.036	25.074	0.361	0.361	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.033	0.021	21.242	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.835	-0.927	15.256	-18.222	-18.222	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.032	-0.025	16.561	-0.187	-0.187	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.055	-0.016	18.638	0.092	0.092	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.941	-0.945	18.182	-14.977	-14.977	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.047	-0.020	18.659	-0.446	-0.446	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.012	-0.010	16.899	-0.062	-0.062	0.000	0.000	0.000	0.000

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