FMO DATABASE

FMODB ID: N9Z5Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3013390.060194
FMO2-HF: Nuclear repulsion	2916846.225126
FMO2-HF: Total energy	-96543.835068
FMO2-MP2: Total energy	-96823.806308

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.
-189.67	-186.562	20.163	-11.607	-11.664	-0.124

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 : 0.889 / q_NPA : 0.938

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	0.015	1.762	-40.561	-43.440	17.271	-7.954	-6.437	-0.079
4	A	5	ARG	1	0.793	0.886	2.652	50.879	52.231	0.986	-0.477	-1.861	0.002
5	A	6	ILE	0	-0.042	-0.026	4.849	5.535	5.587	-0.001	-0.006	-0.045	0.000
6	A	7	TYR	0	0.017	0.002	8.485	0.761	0.761	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.070	-0.042	11.316	0.626	0.626	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.030	-0.034	14.111	0.357	0.357	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.021	-0.001	17.147	1.000	1.000	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.008	0.002	16.856	-1.228	-1.228	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.021	-0.003	12.395	0.618	0.618	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.958	-0.979	16.311	-15.592	-15.592	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.051	-0.029	17.746	0.517	0.517	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.027	0.009	17.519	0.958	0.958	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.039	0.015	17.657	-0.740	-0.740	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.005	-0.001	17.506	-0.785	-0.785	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.054	0.001	15.546	0.371	0.371	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.014	0.015	17.212	-0.278	-0.278	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.038	0.017	12.332	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.048	0.021	15.649	1.076	1.076	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.913	-0.960	17.247	-13.972	-13.972	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.928	-0.970	16.803	-16.712	-16.712	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.044	0.023	12.839	-0.676	-0.676	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.012	0.007	13.974	-0.872	-0.872	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.043	-0.028	16.295	0.460	0.460	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.037	0.013	9.113	2.336	2.336	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.051	0.019	10.796	-0.618	-0.618	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.030	0.021	13.107	0.061	0.061	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.874	0.933	16.499	15.262	15.262	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.073	-0.031	12.631	0.780	0.780	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.023	-0.022	8.566	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.851	0.950	11.903	17.162	17.162	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.009	0.016	9.171	-0.809	-0.809	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.028	0.016	12.874	1.270	1.270	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.849	-0.935	14.302	-17.401	-17.401	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.062	-0.034	14.798	0.386	0.386	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.925	-0.958	9.516	-27.229	-27.229	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.036	-0.028	7.599	-0.525	-0.525	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.013	-0.018	6.107	-2.141	-2.141	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.844	-0.917	2.363	-90.820	-86.261	1.908	-3.170	-3.298	-0.047
41	A	42	LEU	0	0.014	0.007	5.121	-1.009	-0.985	-0.001	0.000	-0.023	0.000
42	A	43	PHE	0	0.039	0.019	7.410	-0.570	-0.570	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.719	-0.831	9.676	-19.999	-19.999	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.016	0.000	12.405	1.420	1.420	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.087	-0.052	13.852	0.966	0.966	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.037	-0.003	12.291	-0.645	-0.645	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.027	-0.004	10.937	-1.355	-1.355	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.036	-0.005	5.315	-1.085	-1.085	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.024	-0.038	8.152	3.319	3.319	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.009	0.016	7.489	-1.598	-1.598	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.034	0.005	8.364	3.629	3.629	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.935	0.967	9.638	18.643	18.643	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.016	0.017	11.827	1.563	1.563	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.010	0.002	14.165	0.565	0.565	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.963	-1.002	17.470	-12.593	-12.593	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.035	0.003	16.621	-0.555	-0.555	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.071	0.029	18.602	0.753	0.753	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.941	0.945	20.550	11.865	11.865	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.842	0.912	22.206	13.265	13.265	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.031	0.031	20.698	0.195	0.195	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.047	0.037	14.268	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.897	0.971	17.082	13.630	13.630	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.005	-0.015	12.441	-0.553	-0.553	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.930	-0.968	14.626	-15.980	-15.980	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.046	-0.039	13.080	-1.899	-1.899	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.006	-0.012	11.366	1.158	1.158	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.001	0.001	12.751	1.046	1.046	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.883	0.929	11.825	17.610	17.610	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.959	-0.970	9.056	-28.362	-28.362	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.017	0.005	10.410	-1.524	-1.524	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.032	-0.016	7.511	-1.195	-1.195	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.847	-0.922	9.555	-21.653	-21.653	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.885	0.939	5.262	39.789	39.789	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.815	-0.892	10.378	-21.550	-21.550	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.005	-0.002	13.884	0.636	0.636	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.057	-0.018	16.741	0.478	0.478	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.015	0.002	19.819	0.953	0.953	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.955	0.979	20.576	11.895	11.895	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.004	0.000	21.340	0.694	0.694	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.020	0.011	22.631	-0.472	-0.472	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.004	0.001	23.943	0.482	0.482	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.031	0.019	26.017	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.017	-0.005	27.086	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.017	-0.001	29.381	0.055	0.055	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.033	-0.011	30.508	-0.147	-0.147	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.001	-0.035	32.061	0.316	0.316	0.000	0.000	0.000	0.000
87	A	88	ARG	0	0.017	0.028	32.991	-0.384	-0.384	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.020	-0.023	33.305	-0.138	-0.138	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.896	-0.962	28.067	-11.010	-11.010	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.908	0.965	24.669	11.501	11.501	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.080	0.044	24.864	-0.443	-0.443	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.863	-0.931	21.486	-12.929	-12.929	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.029	-0.036	20.220	-0.773	-0.773	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.018	0.020	20.121	-0.692	-0.692	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.001	0.011	18.886	-0.390	-0.390	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.013	-0.007	14.611	0.106	0.106	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.957	0.978	15.844	15.981	15.981	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.005	-0.004	17.234	-0.144	-0.144	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.037	-0.011	13.656	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.918	-0.960	11.956	-22.477	-22.477	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.063	-0.032	13.428	-0.504	-0.504	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.083	0.032	15.044	0.900	0.900	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.061	-0.014	15.958	0.667	0.667	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.034	0.021	17.858	-0.406	-0.406	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.020	0.000	19.755	-0.128	-0.128	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.017	0.015	20.693	0.274	0.274	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.006	0.001	24.311	0.046	0.046	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.028	0.005	27.092	0.242	0.242	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.005	-0.021	29.502	0.347	0.347	0.000	0.000	0.000	0.000
110	A	111	TRP	0	0.004	-0.002	33.108	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.006	-0.019	36.433	0.084	0.084	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.868	-0.939	38.842	-7.132	-7.132	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.880	0.959	41.448	7.401	7.401	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.096	-0.031	36.392	-0.105	-0.105	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.029	0.019	37.551	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.022	-0.010	34.874	-0.072	-0.072	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.874	0.939	36.809	8.474	8.474	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.061	0.012	38.381	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.870	-0.943	36.901	-8.580	-8.580	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.095	0.057	36.055	-0.292	-0.292	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.829	-0.913	34.780	-8.810	-8.810	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.792	0.874	33.246	8.960	8.960	0.000	0.000	0.000	0.000
123	A	124	MET	0	0.000	0.011	31.329	-0.399	-0.399	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.826	-0.903	30.390	-11.091	-11.091	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.969	0.974	28.914	9.980	9.980	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.909	0.957	27.334	10.264	10.264	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.042	0.031	25.803	-0.496	-0.496	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.054	-0.018	24.559	-1.033	-1.033	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.056	-0.036	22.723	-0.521	-0.521	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.007	-0.018	21.159	-0.503	-0.503	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.040	0.025	18.652	0.050	0.050	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.961	0.974	18.118	13.881	13.881	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.035	-0.006	16.590	-1.187	-1.187	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.022	0.007	15.487	-1.196	-1.196	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.005	0.006	13.453	-1.104	-1.104	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.027	0.016	12.171	-2.083	-2.083	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.003	-0.007	10.690	-2.374	-2.374	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.024	0.015	10.445	-1.145	-1.145	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.844	-0.917	7.838	-32.744	-32.744	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.028	-0.018	6.338	-5.142	-5.142	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.087	-0.031	6.009	-3.472	-3.472	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.009	0.002	5.048	-1.360	-1.360	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.772	0.847	5.798	21.544	21.544	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.022	-0.003	6.874	-3.698	-3.698	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.015	0.019	10.111	1.693	1.693	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.010	-0.023	13.237	-0.827	-0.827	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.030	-0.004	15.259	1.101	1.101	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.892	-0.951	18.250	-12.860	-12.860	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.072	-0.029	20.679	0.310	0.310	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.835	0.881	23.636	11.131	11.131	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.001	-0.013	27.098	0.025	0.025	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.037	-0.021	30.309	0.064	0.064	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.009	0.029	32.522	0.114	0.114	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.962	0.980	34.715	7.692	7.692	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.060	0.029	35.935	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.013	-0.009	37.005	0.030	0.030	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.878	-0.937	37.818	-8.028	-8.028	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.017	-0.027	29.367	0.080	0.080	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.062	-0.035	34.685	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.035	0.025	36.534	0.046	0.046	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.808	-0.866	32.090	-9.944	-9.944	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.027	-0.019	35.350	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.799	-0.890	30.162	-10.323	-10.323	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.005	-0.003	31.681	-0.196	-0.196	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.041	-0.004	29.579	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.001	-0.004	30.841	0.330	0.330	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.858	0.927	31.311	8.415	8.415	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.013	0.016	29.694	0.231	0.231	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.052	0.015	32.694	-0.218	-0.218	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.008	0.002	30.966	0.090	0.090	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.079	0.027	35.072	0.161	0.161	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.018	-0.009	38.544	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.872	0.926	39.990	7.041	7.041	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.068	0.065	38.378	0.125	0.125	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.006	-0.002	40.417	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.031	0.003	36.422	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.017	0.001	34.081	-0.125	-0.125	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.082	0.042	27.657	0.101	0.101	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.993	0.985	30.720	9.318	9.318	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.090	-0.049	31.624	0.043	0.043	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.004	0.026	30.366	0.266	0.266	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.006	0.008	33.085	-0.146	-0.146	0.000	0.000	0.000	0.000
183	A	184	THR	0	0.009	-0.009	31.745	-0.172	-0.172	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.010	0.016	26.729	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.028	0.003	30.003	0.033	0.033	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.059	0.012	28.831	-0.337	-0.337	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.015	0.007	27.814	-0.345	-0.345	0.000	0.000	0.000	0.000
188	A	189	GLY	0	-0.014	-0.003	26.199	-0.318	-0.318	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.024	0.001	26.200	0.536	0.536	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.798	0.894	26.920	9.819	9.819	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.010	0.000	26.493	0.382	0.382	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.006	0.000	29.088	-0.203	-0.203	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.058	-0.023	28.175	0.097	0.097	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.024	0.003	31.497	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.028	0.011	33.290	-0.118	-0.118	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.830	-0.945	33.954	-8.964	-8.964	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.078	-0.016	36.995	0.230	0.230	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.026	-0.008	38.652	0.243	0.243	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.020	-0.006	37.877	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.062	-0.039	41.699	0.161	0.161	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.042	0.001	44.734	-0.077	-0.077	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.055	0.022	46.530	0.052	0.052	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.787	-0.885	41.176	-7.987	-7.987	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.007	-0.005	41.986	-0.136	-0.136	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.085	0.075	43.161	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.020	0.002	40.912	-0.127	-0.127	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.086	-0.064	38.766	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.877	-0.951	40.564	-7.025	-7.025	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.045	-0.015	43.348	0.074	0.074	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.115	-0.072	38.821	-0.089	-0.089	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.010	0.009	39.443	-0.157	-0.157	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.077	-0.038	33.853	-0.203	-0.203	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.034	-0.007	35.617	0.225	0.225	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.920	-0.963	35.784	-7.937	-7.937	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.033	-0.030	31.339	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.071	-0.036	35.492	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.027	-0.005	29.060	-0.228	-0.228	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.039	-0.007	32.929	-0.112	-0.112	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.938	0.947	34.711	8.264	8.264	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.935	0.975	32.210	9.425	9.425	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.063	0.041	35.207	-0.146	-0.146	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.031	-0.015	29.803	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.905	0.961	29.828	10.148	10.148	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.052	0.027	29.583	-0.174	-0.174	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.815	-0.928	25.478	-10.927	-10.927	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.066	-0.026	25.627	-0.282	-0.282	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.014	0.004	26.688	-0.234	-0.234	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.061	0.033	25.558	-0.208	-0.208	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.045	0.021	20.798	-0.325	-0.325	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.022	-0.004	22.902	-0.341	-0.341	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.000	-0.007	25.308	0.035	0.035	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.001	0.005	20.394	0.061	0.061	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.005	-0.007	20.845	-0.480	-0.480	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.034	-0.011	21.855	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.006	-0.009	24.137	0.214	0.214	0.000	0.000	0.000	0.000
236	A	237	GLN	0	0.121	0.085	18.421	0.632	0.632	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.074	-0.016	20.456	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.129	-0.072	22.583	0.364	0.364	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.042	-0.036	24.386	0.374	0.374	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.051	0.029	20.480	0.020	0.020	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.849	-0.933	14.379	-18.812	-18.812	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.029	-0.019	16.082	-0.223	-0.223	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.062	-0.018	18.132	0.089	0.089	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.957	-0.962	17.428	-15.498	-15.498	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.044	-0.018	18.453	-0.457	-0.457	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.017	-0.014	16.914	-0.030	-0.030	0.000	0.000	0.000	0.000

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