FMO DATABASE

FMODB ID: 39ZJL

Calculation Name: 1XNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XNH

Chain ID: A

ChEMBL ID:

UniProt ID: O25096

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3238598.500432
FMO2-HF: Nuclear repulsion	3140166.530516
FMO2-HF: Total energy	-98431.969916
FMO2-MP2: Total energy	-98719.147641

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:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-21.192	-8.144	9.983	-5.729	-17.303	0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.120 / q_NPA : 0.040

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	LYS	1	0.979	0.982	3.517	-3.240	-1.629	-0.003	-0.710	-0.899	0.003
4	A	8	LEU	0	0.050	0.038	2.292	-1.598	-0.168	1.300	-0.627	-2.103	0.001
5	A	9	ILE	0	0.030	0.009	3.266	-0.420	0.475	0.041	-0.255	-0.680	0.000
6	A	10	VAL	0	-0.007	-0.002	5.699	0.195	0.195	0.000	0.000	0.000	0.000
7	A	11	TYR	0	0.024	0.019	7.761	0.023	0.023	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.016	0.005	6.089	0.024	0.024	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.069	-0.038	9.297	0.074	0.074	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.829	-0.910	11.835	0.102	0.102	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.010	0.001	12.383	0.001	0.001	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.003	-0.005	12.333	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.873	-0.928	15.298	0.092	0.092	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.847	0.896	16.990	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.810	-0.880	17.294	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.008	0.003	18.977	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.004	0.010	21.323	0.004	0.004	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.805	0.899	21.058	0.018	0.018	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.763	0.866	20.796	0.040	0.040	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.000	0.018	26.107	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.057	-0.023	24.704	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.898	0.928	24.541	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.821	0.918	23.358	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.036	-0.010	18.430	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.003	0.013	21.711	0.008	0.008	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.062	0.033	17.966	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.038	0.027	20.016	0.011	0.011	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.042	-0.017	16.800	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.032	0.002	18.419	0.012	0.012	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.061	0.040	18.988	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.010	0.013	16.567	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.010	-0.011	9.249	0.022	0.022	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.756	-0.861	10.779	-0.292	-0.292	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.034	-0.009	11.851	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.018	-0.002	13.018	0.023	0.023	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.030	-0.011	7.376	0.051	0.051	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.006	0.004	10.169	0.014	0.014	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.061	0.019	12.281	0.027	0.027	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.013	-0.001	10.600	0.031	0.031	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.055	-0.028	7.427	0.043	0.043	0.000	0.000	0.000	0.000
41	A	45	CYS	0	0.005	0.003	11.457	0.026	0.026	0.000	0.000	0.000	0.000
42	A	46	GLN	0	-0.028	-0.008	15.243	0.026	0.026	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.929	0.963	8.213	-0.422	-0.422	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.037	0.013	13.718	0.033	0.033	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.022	-0.008	16.042	0.013	0.013	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.874	0.928	16.734	-0.197	-0.197	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.889	-0.958	20.016	0.076	0.076	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.068	-0.027	22.677	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.017	-0.008	18.654	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	54	HIS	0	0.019	0.043	20.682	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.013	0.007	20.286	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.008	-0.002	21.863	0.005	0.005	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.008	0.006	22.850	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	58	MET	0	-0.021	-0.002	24.602	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.010	0.013	27.052	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.067	0.017	28.352	0.005	0.005	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.056	-0.070	30.677	0.003	0.003	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.077	-0.037	29.620	0.001	0.001	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.043	-0.029	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.009	0.007	25.442	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	PRO	0	0.016	-0.012	26.666	0.003	0.003	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.841	-0.892	23.897	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	67	ASN	0	0.017	0.010	21.870	0.004	0.004	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.835	0.904	22.803	0.016	0.016	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.031	0.013	24.881	0.007	0.007	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.761	-0.852	20.058	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.019	-0.019	20.185	0.013	0.013	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.006	0.012	21.164	0.011	0.011	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.015	-0.020	21.567	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.065	-0.021	14.420	0.024	0.024	0.000	0.000	0.000	0.000
71	A	75	CYS	0	-0.041	-0.032	18.251	0.017	0.017	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.846	-0.909	20.457	0.088	0.088	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.822	0.928	13.516	-0.300	-0.300	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.048	-0.038	12.008	0.046	0.046	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.020	0.013	17.591	0.001	0.001	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.028	-0.003	16.370	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.018	0.015	20.855	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.017	-0.014	23.361	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.031	-0.007	25.191	0.003	0.003	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.811	-0.894	26.974	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.017	-0.009	29.098	0.003	0.003	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.017	-0.006	30.203	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.013	0.008	29.124	0.002	0.002	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.046	0.021	32.465	0.000	0.000	0.000	0.000	0.000	0.000
85	A	89	PRO	0	-0.002	0.006	34.667	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	TYR	0	0.014	0.004	34.759	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.773	-0.876	33.006	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.044	0.036	35.444	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.015	0.014	38.693	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.010	0.013	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.027	-0.040	37.244	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.102	-0.054	39.565	0.001	0.001	0.000	0.000	0.000	0.000
93	A	97	HIS	0	-0.030	-0.014	42.049	0.002	0.002	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.002	-0.009	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	99	LYS	1	1.003	1.003	39.933	0.038	0.038	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.856	-0.933	40.363	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.106	-0.046	36.285	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.057	0.022	34.417	0.000	0.000	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.056	0.030	30.704	0.002	0.002	0.000	0.000	0.000	0.000
100	A	104	THR	0	0.064	0.028	28.275	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.881	0.972	30.222	0.060	0.060	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.906	0.945	32.474	0.061	0.061	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.081	0.043	28.261	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ASN	0	-0.010	-0.017	27.939	0.000	0.000	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.001	0.007	29.045	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	CYS	0	-0.002	-0.009	28.353	0.004	0.004	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.019	0.010	24.735	0.003	0.003	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.842	0.902	26.156	0.082	0.082	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.014	0.004	28.637	0.004	0.004	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.823	0.902	24.220	0.081	0.081	0.000	0.000	0.000	0.000
111	A	115	MET	0	-0.041	0.012	25.502	0.005	0.005	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.033	0.005	26.448	0.005	0.005	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.039	0.001	29.212	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	LEU	0	0.005	0.017	22.575	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	TYR	0	0.019	0.001	24.914	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.818	-0.890	28.427	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	121	TYR	0	-0.014	-0.007	27.376	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.069	-0.052	26.418	0.004	0.004	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.004	-0.002	28.083	0.004	0.004	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.776	0.880	31.648	0.013	0.013	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.010	-0.001	27.658	0.002	0.002	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.783	-0.874	29.062	0.026	0.026	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.043	-0.011	24.749	0.006	0.006	0.000	0.000	0.000	0.000
124	A	128	LEU	0	0.010	0.011	22.276	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.027	0.018	21.917	0.001	0.001	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.043	-0.020	15.814	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.012	-0.002	17.598	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.071	-0.063	14.004	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.045	0.039	13.404	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	134	ASN	0	-0.033	-0.034	9.538	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.833	0.903	10.257	0.261	0.261	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.010	-0.022	11.152	0.023	0.023	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.802	-0.878	12.927	-0.258	-0.258	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.836	0.911	13.924	0.216	0.216	0.000	0.000	0.000	0.000
135	A	139	MET	0	0.008	0.018	14.957	0.011	0.011	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.012	-0.006	15.585	0.012	0.012	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.032	0.006	18.818	0.014	0.014	0.000	0.000	0.000	0.000
138	A	142	TYR	0	-0.133	-0.078	18.073	0.020	0.020	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.077	0.027	19.043	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.117	-0.066	20.886	0.009	0.009	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.038	0.025	23.680	0.001	0.001	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.028	-0.008	25.234	0.006	0.006	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.043	0.013	24.739	0.007	0.007	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.795	-0.879	19.739	-0.130	-0.130	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.002	0.003	18.688	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.071	-0.020	20.529	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.056	-0.019	19.206	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.018	0.015	21.706	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	ILE	0	-0.014	-0.011	16.012	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.064	0.007	13.188	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.020	0.006	10.221	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.004	-0.021	7.788	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.022	0.019	9.483	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.837	-0.908	10.575	-0.189	-0.189	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.037	-0.009	4.519	-0.205	-0.061	-0.001	-0.006	-0.137	0.000
156	A	160	PHE	0	0.049	0.007	6.831	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.813	0.889	6.489	0.273	0.273	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.034	-0.063	5.439	0.009	0.009	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.816	-0.888	2.590	-2.766	-0.655	1.432	-1.087	-2.456	0.008
160	A	164	VAL	0	-0.028	-0.020	2.820	-2.621	-1.481	0.548	-0.312	-1.377	-0.008
161	A	165	TYR	0	0.025	0.011	5.422	0.270	0.270	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.817	-0.894	2.668	-4.259	-2.463	4.717	-1.756	-4.758	0.006
163	A	167	LEU	0	-0.037	-0.010	2.661	-1.487	1.496	0.945	-0.884	-3.043	0.000
164	A	168	ALA	0	0.019	0.006	3.507	0.113	0.061	0.063	0.267	-0.277	0.001
165	A	169	ARG	1	0.847	0.902	6.522	0.356	0.356	0.000	0.000	0.000	0.000
166	A	170	ARG	1	0.876	0.951	2.383	-4.094	-3.174	0.942	-0.352	-1.511	0.002
167	A	171	LEU	0	-0.016	-0.016	4.790	-0.108	-0.038	-0.001	-0.007	-0.062	0.000
168	A	172	ASN	0	-0.073	-0.029	7.136	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.026	0.022	9.481	-0.096	-0.096	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.029	0.011	11.673	0.006	0.006	0.000	0.000	0.000	0.000
171	A	175	LYS	1	1.006	0.984	14.218	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.785	0.883	15.667	0.010	0.010	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.013	0.001	14.249	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.038	-0.019	10.370	-0.037	-0.037	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.032	-0.036	13.591	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.793	0.899	16.025	0.086	0.086	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.017	0.016	16.208	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.013	0.003	14.276	0.025	0.025	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.027	-0.005	16.759	0.013	0.013	0.000	0.000	0.000	0.000
180	A	184	ALA	0	-0.001	0.021	19.090	0.006	0.006	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.846	-0.892	20.216	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.008	0.008	23.327	0.010	0.010	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.018	-0.026	26.212	0.009	0.009	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.056	0.021	27.326	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.009	0.005	27.511	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	GLN	0	0.001	0.003	23.004	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.014	-0.033	19.916	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.734	-0.857	16.488	-0.242	-0.242	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.894	-0.951	16.935	-0.341	-0.341	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.859	0.931	19.823	0.157	0.157	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.845	-0.886	22.828	-0.167	-0.167	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.025	-0.012	17.551	0.007	0.007	0.000	0.000	0.000	0.000
193	A	197	GLY	0	-0.013	0.003	21.672	0.003	0.003	0.000	0.000	0.000	0.000
194	A	198	TYR	0	0.040	0.011	18.378	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	PRO	0	0.028	0.037	14.937	0.002	0.002	0.000	0.000	0.000	0.000
196	A	200	TYR	0	-0.008	-0.060	11.346	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.050	-0.023	10.838	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.005	0.004	11.884	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	203	ILE	0	0.006	0.006	14.371	0.023	0.023	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.716	-0.818	9.016	-0.553	-0.553	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.060	-0.019	10.964	0.013	0.013	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.103	0.062	12.017	0.046	0.046	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.036	-0.028	12.966	0.040	0.040	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.790	0.888	6.251	0.726	0.726	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.787	-0.872	12.660	-0.353	-0.353	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.009	-0.018	15.996	0.039	0.039	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.887	-0.933	14.110	-0.166	-0.166	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.018	-0.001	15.244	0.010	0.010	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.042	-0.007	17.197	0.018	0.018	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.028	-0.028	20.434	0.019	0.019	0.000	0.000	0.000	0.000
211	A	215	GLN	0	-0.036	-0.008	18.430	0.009	0.009	0.000	0.000	0.000	0.000
212	A	216	THR	0	-0.023	-0.021	21.480	0.007	0.007	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.926	0.971	24.893	0.121	0.121	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.005	-0.001	25.582	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.013	0.003	22.100	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.830	-0.902	25.456	-0.133	-0.133	0.000	0.000	0.000	0.000
217	A	221	THR	0	0.010	-0.013	25.458	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.881	-0.913	26.108	-0.155	-0.155	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.016	-0.027	24.610	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.020	-0.007	20.214	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.006	0.001	22.227	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.089	-0.072	24.152	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.050	-0.010	18.842	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	GLY	0	-0.036	0.002	20.358	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	229	TYR	0	-0.092	-0.073	15.371	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.817	-0.917	21.219	-0.193	-0.193	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.740	-0.849	23.518	-0.162	-0.162	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.041	-0.018	26.066	0.005	0.005	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.032	-0.016	18.459	0.003	0.003	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.040	0.018	21.617	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.798	0.881	22.890	0.155	0.155	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.065	-0.024	23.559	0.014	0.014	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.040	0.018	17.596	0.006	0.006	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.008	-0.016	21.499	0.006	0.006	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.034	-0.009	23.707	0.011	0.011	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.805	0.892	21.802	0.196	0.196	0.000	0.000	0.000	0.000
237	A	241	ILE	0	0.070	0.050	19.023	0.008	0.008	0.000	0.000	0.000	0.000
238	A	242	GLN	0	0.001	-0.006	22.340	0.013	0.013	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.887	0.953	25.908	0.121	0.121	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.075	-0.066	23.005	0.012	0.012	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.061	0.052	22.786	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	PHE	0	0.052	0.022	23.649	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.726	0.865	22.540	0.140	0.140	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.052	-0.027	18.284	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.920	-0.943	21.872	-0.098	-0.098	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.021	-0.015	25.104	0.003	0.003	0.000	0.000	0.000	0.000
247	A	251	PRO	0	-0.009	-0.004	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.031	0.011	31.022	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.002	0.007	33.820	0.003	0.003	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.020	0.021	36.496	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.921	0.954	35.579	0.045	0.045	0.000	0.000	0.000	0.000

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