FMO DATABASE

FMODB ID: 39KYL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3021913.565457
FMO2-HF: Nuclear repulsion	2925367.596395
FMO2-HF: Total energy	-96545.969062
FMO2-MP2: Total energy	-96825.812484

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.
-227.35	-238.68	47.793	-19.563	-16.896	-0.211

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 : 0.805 / q_NPA : 0.867

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	0.013	0.024	1.825	-40.694	-47.451	20.753	-7.735	-6.261	-0.081
4	A	5	ARG	1	0.768	0.863	2.988	47.063	48.662	0.322	-0.452	-1.468	0.001
5	A	6	ILE	0	-0.046	-0.025	4.874	5.772	5.825	-0.001	-0.006	-0.045	0.000
6	A	7	TYR	0	-0.003	0.002	8.464	0.080	0.080	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.038	-0.027	11.500	0.465	0.465	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.033	-0.033	14.023	0.468	0.468	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.022	-0.005	16.907	1.165	1.165	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.023	-0.024	16.547	-0.839	-0.839	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.018	-0.005	11.992	0.577	0.577	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.866	-0.911	15.692	-16.489	-16.489	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.052	-0.027	17.532	0.665	0.665	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.038	-0.001	16.876	1.097	1.097	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.032	0.006	16.694	-0.857	-0.857	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.003	-0.009	16.900	-0.628	-0.628	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.047	0.000	15.129	0.251	0.251	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.001	0.005	16.940	-0.318	-0.318	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.022	0.006	12.016	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.056	0.027	15.251	1.198	1.198	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.805	-0.893	16.783	-14.135	-14.135	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.854	-0.910	16.256	-16.860	-16.860	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.073	0.032	12.400	-0.504	-0.504	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.025	0.015	13.545	-0.861	-0.861	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.025	-0.015	16.046	0.567	0.567	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.026	0.008	9.935	1.914	1.914	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.061	0.021	10.321	-0.204	-0.204	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.042	0.029	12.944	0.182	0.182	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.867	0.927	16.534	15.063	15.063	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.054	-0.021	13.258	0.865	0.865	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.015	-0.023	9.127	0.369	0.369	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.816	0.937	12.411	17.641	17.641	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.035	0.038	8.654	-0.299	-0.299	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.007	-0.002	13.466	1.265	1.265	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.813	-0.922	14.325	-17.781	-17.781	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.042	-0.019	14.746	0.611	0.611	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.906	-0.958	9.214	-29.680	-29.680	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.039	-0.015	6.981	0.090	0.090	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.022	-0.023	5.402	-1.732	-1.732	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.769	-0.851	1.714	-125.664	-132.017	26.721	-11.352	-9.015	-0.131
41	A	42	LEU	0	0.019	0.008	4.432	1.085	1.145	-0.001	-0.015	-0.043	0.000
42	A	43	PHE	0	0.040	0.011	7.469	-0.350	-0.350	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.684	-0.784	9.678	-20.075	-20.075	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.007	0.008	13.008	1.487	1.487	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.069	-0.062	14.231	0.655	0.655	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.009	-0.028	12.098	-0.800	-0.800	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.026	-0.010	10.938	-1.914	-1.914	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.054	-0.013	4.734	-1.164	-1.096	-0.001	-0.003	-0.064	0.000
49	A	50	TYR	0	-0.024	-0.056	7.684	3.570	3.570	0.000	0.000	0.000	0.000
50	A	51	PRO	0	-0.001	0.021	6.518	-2.249	-2.249	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.010	-0.001	7.469	4.377	4.377	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.899	0.944	8.874	18.168	18.168	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.014	0.007	10.980	1.536	1.536	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.014	-0.012	13.414	0.720	0.720	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.850	-0.913	16.907	-12.915	-12.915	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.033	-0.018	16.077	-0.932	-0.932	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.035	0.008	18.047	0.984	0.984	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.953	0.958	20.220	11.633	11.633	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.734	0.844	21.874	14.010	14.010	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.025	-0.004	20.250	0.057	0.057	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.041	0.021	13.697	-0.189	-0.189	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.851	0.945	16.949	14.562	14.562	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.014	-0.008	11.751	-0.583	-0.583	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.863	-0.930	14.000	-17.534	-17.534	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.022	-0.023	12.159	-2.120	-2.120	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.033	-0.020	10.467	1.492	1.492	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.004	0.001	12.107	1.122	1.122	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.794	0.882	11.161	18.313	18.313	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.937	-0.960	8.306	-31.790	-31.790	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.011	0.011	10.167	-1.721	-1.721	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.011	-0.007	6.820	-0.625	-0.625	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.793	-0.888	8.572	-23.600	-23.600	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.824	0.905	5.962	36.459	36.459	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.788	-0.856	11.213	-20.489	-20.489	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.003	-0.003	14.733	0.533	0.533	0.000	0.000	0.000	0.000
76	A	77	HIS	0	-0.063	-0.043	17.560	0.408	0.408	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.037	-0.003	20.476	0.844	0.844	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.856	0.913	21.637	11.260	11.260	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.015	-0.014	22.137	0.739	0.739	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.016	0.023	23.344	-0.494	-0.494	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.002	0.000	24.271	0.499	0.499	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.047	0.019	26.784	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.008	-0.009	27.445	0.066	0.066	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.008	-0.010	29.609	0.049	0.049	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.010	0.006	30.807	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.014	-0.033	32.640	0.335	0.335	0.000	0.000	0.000	0.000
87	A	88	ARG	0	0.042	0.028	33.717	-0.381	-0.381	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.001	0.006	34.013	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.899	-0.953	27.824	-11.039	-11.039	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.850	0.900	25.420	11.264	11.264	0.000	0.000	0.000	0.000
91	A	92	MET	0	0.082	0.057	25.057	-0.541	-0.541	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.810	-0.887	21.997	-12.634	-12.634	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.024	-0.020	20.485	-0.809	-0.809	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.016	-0.003	20.439	-0.658	-0.658	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.010	0.013	19.432	-0.306	-0.306	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.015	0.023	15.308	-0.282	-0.282	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.853	0.888	15.286	17.514	17.514	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.009	-0.016	17.688	0.010	0.010	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.054	-0.021	14.082	-0.105	-0.105	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.781	-0.864	12.160	-21.087	-21.087	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.047	-0.011	14.088	-0.493	-0.493	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.076	0.034	15.661	0.882	0.882	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.031	-0.007	16.559	0.572	0.572	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.023	0.016	18.093	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.009	0.003	20.134	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.001	0.000	21.040	0.261	0.261	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.016	0.011	25.093	0.045	0.045	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.021	0.010	27.754	0.167	0.167	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.024	-0.017	29.864	0.308	0.308	0.000	0.000	0.000	0.000
110	A	111	TRP	0	0.033	0.006	33.499	0.056	0.056	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.014	-0.035	36.598	0.034	0.034	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.812	-0.881	39.202	-7.173	-7.173	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.817	0.914	41.370	7.468	7.468	0.000	0.000	0.000	0.000
114	A	115	CYS	0	-0.059	0.002	36.717	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.032	0.013	37.892	-0.120	-0.120	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.083	-0.046	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.940	0.962	37.614	8.326	8.326	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.047	0.005	38.027	-0.219	-0.219	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.805	-0.871	37.619	-8.742	-8.742	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.060	0.028	36.598	-0.237	-0.237	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.852	-0.929	34.807	-8.818	-8.818	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.784	0.850	33.287	8.874	8.874	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.009	0.019	31.923	-0.425	-0.425	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.785	-0.882	30.528	-11.080	-11.080	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.833	0.902	28.843	10.295	10.295	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.839	0.905	27.061	11.115	11.115	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.017	0.017	26.037	-0.510	-0.510	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.022	0.021	24.480	-0.627	-0.627	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.030	-0.015	22.867	-0.541	-0.541	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.008	-0.028	21.471	-0.582	-0.582	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.052	0.030	19.110	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.826	0.890	18.339	15.004	15.004	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.041	-0.017	16.981	-1.148	-1.148	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.026	0.011	15.890	-1.075	-1.075	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.018	0.016	13.695	-1.112	-1.112	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.028	0.010	12.544	-1.964	-1.964	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.001	-0.003	11.139	-2.028	-2.028	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.030	0.014	10.660	-0.929	-0.929	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.872	-0.927	8.262	-31.872	-31.872	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.073	-0.051	6.556	-5.667	-5.667	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.088	-0.041	6.218	-3.062	-3.062	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.010	0.012	6.052	-1.097	-1.097	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.739	0.809	6.728	20.311	20.311	0.000	0.000	0.000	0.000
144	A	145	ASN	0	0.044	0.021	6.468	-3.058	-3.058	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.027	0.009	10.357	1.311	1.311	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.001	-0.009	13.998	-0.598	-0.598	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.014	0.008	15.595	1.003	1.003	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.897	-0.955	18.676	-12.518	-12.518	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.057	-0.038	20.634	0.324	0.324	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.835	0.901	24.002	11.192	11.192	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.018	-0.007	27.459	0.068	0.068	0.000	0.000	0.000	0.000
152	A	153	LEU	0	-0.031	-0.017	30.752	0.047	0.047	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.010	0.017	33.108	0.122	0.122	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.818	0.887	35.504	7.893	7.893	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.021	0.007	36.476	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	157	GLN	0	0.011	-0.011	37.536	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.772	-0.865	37.674	-8.134	-8.134	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.008	-0.028	29.852	0.144	0.144	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.043	-0.015	35.125	-0.144	-0.144	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.026	0.016	37.371	0.069	0.069	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.790	-0.852	32.146	-10.060	-10.060	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.067	-0.044	35.679	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.803	-0.878	29.679	-10.423	-10.423	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.022	0.005	31.678	-0.244	-0.244	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.041	-0.004	30.290	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.013	-0.004	31.475	0.339	0.339	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.866	0.944	31.931	8.351	8.351	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.019	0.021	30.361	0.228	0.228	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.020	-0.032	33.545	-0.189	-0.189	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.005	0.003	31.094	0.098	0.098	0.000	0.000	0.000	0.000
171	A	172	HIS	0	0.067	0.032	35.264	0.104	0.104	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.034	-0.017	38.838	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.877	0.920	40.154	7.073	7.073	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.042	0.053	39.032	0.144	0.144	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.010	-0.004	41.082	0.048	0.048	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.035	0.011	37.157	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.046	-0.026	34.628	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.083	0.036	28.291	0.093	0.093	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.983	0.983	30.729	9.347	9.347	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.056	-0.025	32.110	0.095	0.095	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.018	0.029	31.192	0.270	0.270	0.000	0.000	0.000	0.000
182	A	183	PRO	0	-0.003	0.002	33.686	-0.157	-0.157	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.013	-0.017	32.507	-0.114	-0.114	0.000	0.000	0.000	0.000
184	A	185	ILE	0	0.016	0.017	27.607	0.032	0.032	0.000	0.000	0.000	0.000
185	A	186	PRO	0	-0.019	0.014	30.845	0.028	0.028	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.052	0.006	29.257	-0.331	-0.331	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.009	0.022	28.406	-0.316	-0.316	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.011	0.011	26.842	-0.270	-0.270	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.002	-0.003	26.895	0.531	0.531	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.788	0.878	27.633	9.751	9.751	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.006	0.003	27.018	0.349	0.349	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.005	0.000	29.830	-0.198	-0.198	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.060	-0.028	28.549	0.092	0.092	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.039	0.016	31.814	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.018	0.011	33.437	-0.096	-0.096	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.824	-0.909	33.574	-8.931	-8.931	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.028	0.015	36.932	0.225	0.225	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.032	-0.014	38.736	0.271	0.271	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.047	0.015	37.749	-0.119	-0.119	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.083	-0.076	41.593	0.200	0.200	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.040	0.005	44.942	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.012	0.013	46.665	0.124	0.124	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.785	-0.878	40.886	-7.978	-7.978	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.007	0.006	42.285	-0.133	-0.133	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.085	0.062	43.632	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.036	-0.013	41.719	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.024	-0.036	38.562	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.933	-0.975	41.166	-6.991	-6.991	0.000	0.000	0.000	0.000
209	A	210	GLN	0	-0.029	-0.004	44.100	0.093	0.093	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.061	-0.039	39.536	-0.128	-0.128	0.000	0.000	0.000	0.000
211	A	212	GLY	0	-0.009	0.008	39.921	-0.182	-0.182	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.040	-0.028	34.769	-0.201	-0.201	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.051	-0.015	36.436	0.255	0.255	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.841	-0.921	36.338	-8.021	-8.021	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.043	-0.024	31.902	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.044	-0.023	35.753	-0.063	-0.063	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.027	0.001	29.221	-0.200	-0.200	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.014	0.002	32.885	-0.139	-0.139	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.915	0.946	35.291	7.946	7.946	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.947	0.966	31.746	9.332	9.332	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.053	0.043	35.639	-0.120	-0.120	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.036	-0.025	30.127	-0.126	-0.126	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.874	0.916	30.370	9.879	9.879	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.018	-0.013	29.663	-0.193	-0.193	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.722	-0.836	25.371	-10.829	-10.829	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.058	-0.026	25.686	-0.275	-0.275	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.003	-0.007	27.102	-0.183	-0.183	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.054	0.016	25.786	-0.238	-0.238	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.018	0.016	20.757	-0.218	-0.218	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.013	0.010	23.173	-0.360	-0.360	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.006	-0.001	25.592	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	233	ILE	0	0.016	0.010	21.098	0.063	0.063	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.005	-0.016	21.480	-0.468	-0.468	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.035	-0.019	22.472	-0.069	-0.069	0.000	0.000	0.000	0.000
235	A	236	LEU	0	0.008	-0.004	24.903	0.239	0.239	0.000	0.000	0.000	0.000
236	A	237	GLN	0	0.078	0.045	19.159	0.542	0.542	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.076	-0.028	21.460	0.006	0.006	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.127	-0.064	23.362	0.390	0.390	0.000	0.000	0.000	0.000
239	A	240	PHE	0	-0.036	-0.028	24.907	0.393	0.393	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.037	0.022	21.234	0.028	0.028	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.804	-0.912	15.312	-17.949	-17.949	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.056	-0.038	16.508	0.051	0.051	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.034	0.000	18.684	0.293	0.293	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.936	-0.938	18.363	-14.723	-14.723	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.035	-0.027	19.325	-0.220	-0.220	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.034	-0.011	17.137	0.035	0.035	0.000	0.000	0.000	0.000

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