FMO DATABASE

FMODB ID: JLYQ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3228082.252557
FMO2-HF: Nuclear repulsion	3129651.345396
FMO2-HF: Total energy	-98430.907162
FMO2-MP2: Total energy	-98718.169726

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.
-25.068	-10.555	8.32	-6.548	-16.287	-0.002

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 : 0.112 / q_NPA : 0.038

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	0.965	0.974	3.246	-4.680	-2.549	0.009	-0.964	-1.176	0.004
4	A	8	LEU	0	0.056	0.038	2.155	-1.804	-0.794	2.725	-0.942	-2.793	-0.004
5	A	9	ILE	0	0.025	0.014	3.644	-0.294	0.313	0.006	-0.154	-0.459	0.000
6	A	10	VAL	0	0.000	-0.008	5.992	0.046	0.046	0.000	0.000	0.000	0.000
7	A	11	TYR	0	0.003	0.015	7.307	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.032	0.012	6.172	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.074	-0.031	9.520	0.021	0.021	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.780	-0.880	11.993	0.218	0.218	0.000	0.000	0.000	0.000
11	A	15	PHE	0	-0.026	-0.011	12.509	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.012	-0.013	13.071	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.925	-0.963	15.644	0.163	0.163	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.878	0.924	16.622	-0.202	-0.202	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.787	-0.865	17.762	0.030	0.030	0.000	0.000	0.000	0.000
16	A	20	VAL	0	0.020	0.006	19.239	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	21	GLN	0	-0.009	-0.005	21.552	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	22	LYS	1	0.778	0.902	21.220	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.785	0.860	21.343	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	24	GLY	0	-0.025	0.013	26.554	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.015	-0.007	25.021	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	26	LYS	1	0.959	0.962	24.510	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.820	0.915	23.925	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	28	VAL	0	-0.026	-0.008	19.017	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.008	0.016	22.345	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	TYR	0	0.032	0.014	18.164	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	31	GLY	0	0.032	0.022	20.703	0.007	0.007	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.039	-0.029	17.432	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	33	SER	0	0.027	0.005	19.205	0.007	0.007	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.052	0.038	19.437	0.000	0.000	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.025	0.016	16.842	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.012	-0.004	9.407	0.021	0.021	0.000	0.000	0.000	0.000
33	A	37	ASP	-1	-0.770	-0.873	11.516	-0.353	-0.353	0.000	0.000	0.000	0.000
34	A	38	SER	0	0.000	-0.011	12.567	0.021	0.021	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.009	0.007	13.800	0.033	0.033	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.023	-0.010	7.935	0.053	0.053	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.011	0.002	10.890	0.042	0.042	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.063	0.022	12.610	0.036	0.036	0.000	0.000	0.000	0.000
39	A	43	VAL	0	-0.017	-0.004	10.808	0.036	0.036	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.043	-0.018	7.693	0.057	0.057	0.000	0.000	0.000	0.000
41	A	45	CYS	0	0.038	0.012	11.768	0.036	0.036	0.000	0.000	0.000	0.000
42	A	46	GLN	0	0.020	0.031	15.249	0.027	0.027	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.900	0.948	8.738	-0.462	-0.462	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.035	-0.003	13.969	0.033	0.033	0.000	0.000	0.000	0.000
45	A	49	PHE	0	0.022	-0.006	16.540	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.869	0.938	16.987	-0.226	-0.226	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.881	-0.945	20.200	0.065	0.065	0.000	0.000	0.000	0.000
48	A	52	ASN	0	-0.089	-0.041	22.863	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	53	ALA	0	-0.029	-0.010	19.305	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	54	HIS	0	0.017	0.034	21.264	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.020	0.024	20.624	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.020	0.001	22.402	0.004	0.004	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.012	0.002	23.445	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	58	MET	0	-0.001	0.008	25.328	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	PRO	0	0.020	0.026	27.720	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.018	-0.014	28.584	0.006	0.006	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.043	-0.064	31.023	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.059	-0.029	29.793	0.001	0.001	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.019	0.012	27.036	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	64	MET	0	0.068	0.041	26.067	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.010	-0.025	27.044	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.827	-0.882	24.258	-0.157	-0.157	0.000	0.000	0.000	0.000
63	A	67	ASN	0	0.053	0.041	22.397	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.836	0.905	23.224	0.057	0.057	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.048	0.013	25.012	0.011	0.011	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.742	-0.847	20.170	-0.146	-0.146	0.000	0.000	0.000	0.000
67	A	71	ALA	0	-0.036	-0.025	20.356	0.010	0.010	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.018	-0.005	21.431	0.014	0.014	0.000	0.000	0.000	0.000
69	A	73	ASN	0	-0.047	-0.019	21.421	0.001	0.001	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.058	-0.027	14.716	0.017	0.017	0.000	0.000	0.000	0.000
71	A	75	CYS	0	-0.047	-0.038	18.617	0.022	0.022	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.864	-0.925	20.582	0.024	0.024	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.846	0.947	13.991	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.082	-0.062	12.494	0.034	0.034	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.013	0.020	17.983	0.010	0.010	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.035	-0.013	16.564	0.007	0.007	0.000	0.000	0.000	0.000
77	A	81	PRO	0	0.025	0.017	21.165	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.026	-0.023	23.703	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	83	THR	0	0.032	-0.015	25.676	0.004	0.004	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.820	-0.904	27.881	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.010	0.005	29.695	0.004	0.004	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.010	0.002	30.598	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.017	-0.002	29.506	0.004	0.004	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.054	0.031	32.990	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	PRO	0	0.000	-0.005	35.134	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	TYR	0	0.007	0.000	35.204	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	ASP	-1	-0.796	-0.883	33.678	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.034	0.028	36.068	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.008	0.005	39.315	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	0.007	0.009	36.100	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.019	-0.027	38.019	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	SER	0	-0.077	-0.021	40.204	0.001	0.001	0.000	0.000	0.000	0.000
93	A	97	HIS	0	-0.030	-0.020	42.598	0.003	0.003	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.023	-0.012	39.441	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	LYS	1	0.978	0.976	40.558	0.053	0.053	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.878	-0.930	41.612	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	101	ALA	0	-0.106	-0.045	36.902	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.041	0.007	34.559	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.053	0.024	31.031	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	THR	0	0.077	0.024	28.123	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	ARG	1	0.863	0.965	30.300	0.074	0.074	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.951	0.971	32.544	0.081	0.081	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.072	0.037	28.421	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ASN	0	-0.003	-0.017	27.910	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.016	-0.016	28.978	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	CYS	0	0.014	0.001	29.060	0.005	0.005	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.015	0.005	24.913	0.004	0.004	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.882	0.930	26.468	0.086	0.086	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.029	0.004	28.970	0.006	0.006	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.891	0.926	24.883	0.108	0.108	0.000	0.000	0.000	0.000
111	A	115	MET	0	-0.030	0.015	26.088	0.006	0.006	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.030	0.004	27.064	0.007	0.007	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.042	-0.003	29.550	0.005	0.005	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.011	0.017	23.113	0.005	0.005	0.000	0.000	0.000	0.000
115	A	119	TYR	0	0.031	-0.005	25.104	0.005	0.005	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.842	-0.896	28.816	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	121	TYR	0	0.002	-0.007	27.445	0.006	0.006	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.026	-0.001	26.716	0.004	0.004	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.034	-0.012	28.648	0.006	0.006	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.816	0.899	32.202	0.015	0.015	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.029	-0.016	29.214	0.004	0.004	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.844	-0.900	30.109	0.037	0.037	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.031	-0.013	25.078	0.008	0.008	0.000	0.000	0.000	0.000
124	A	128	LEU	0	-0.013	-0.007	22.685	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.005	0.006	21.884	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.022	-0.017	15.906	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.005	-0.026	17.689	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	132	THR	0	-0.008	-0.044	14.143	0.005	0.005	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.032	0.033	13.720	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	134	ASN	0	0.005	0.008	9.662	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.818	0.893	10.265	0.184	0.184	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.019	-0.026	11.053	0.034	0.034	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.832	-0.919	12.813	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.889	0.951	14.025	0.177	0.177	0.000	0.000	0.000	0.000
135	A	139	MET	0	0.000	0.014	14.851	0.011	0.011	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.009	0.009	15.751	0.014	0.014	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.018	0.000	18.847	0.012	0.012	0.000	0.000	0.000	0.000
138	A	142	TYR	0	-0.113	-0.070	18.423	0.022	0.022	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.087	0.040	19.501	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.088	-0.039	21.108	0.012	0.012	0.000	0.000	0.000	0.000
141	A	145	LEU	0	0.026	0.018	23.802	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.036	-0.009	25.308	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.035	0.009	24.925	0.006	0.006	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.812	-0.896	20.189	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.016	-0.013	18.829	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.072	-0.012	20.857	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.045	-0.003	19.464	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.005	0.010	21.823	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	ILE	0	0.010	0.001	16.340	0.004	0.004	0.000	0.000	0.000	0.000
150	A	154	ASN	0	0.045	0.012	13.453	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.024	-0.004	10.765	0.006	0.006	0.000	0.000	0.000	0.000
152	A	156	ILE	0	-0.012	-0.015	8.176	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.043	0.029	9.715	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.874	-0.929	10.425	-0.130	-0.130	0.000	0.000	0.000	0.000
155	A	159	LEU	0	-0.029	-0.009	4.301	-0.188	-0.042	-0.001	-0.008	-0.138	0.000
156	A	160	PHE	0	0.027	0.000	6.853	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.855	0.909	6.591	0.345	0.345	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.064	-0.075	5.400	-0.037	-0.037	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.828	-0.900	2.708	-2.689	-0.670	0.828	-0.857	-1.990	0.007
160	A	164	VAL	0	-0.047	-0.022	2.887	-2.735	-1.363	0.391	-0.513	-1.251	-0.007
161	A	165	TYR	0	0.012	-0.006	5.617	0.221	0.221	0.000	0.000	0.000	0.000
162	A	166	GLU	-1	-0.837	-0.917	2.480	-8.969	-5.498	3.569	-2.239	-4.800	-0.006
163	A	167	LEU	0	-0.014	0.003	2.726	-1.327	1.384	0.626	-0.767	-2.570	0.002
164	A	168	ALA	0	0.044	0.009	3.936	-0.308	-0.157	0.032	0.060	-0.243	0.001
165	A	169	ARG	1	0.871	0.932	5.953	1.565	1.565	0.000	0.000	0.000	0.000
166	A	170	ARG	1	0.870	0.959	2.927	-2.629	-1.782	0.136	-0.163	-0.821	0.001
167	A	171	LEU	0	-0.017	-0.017	5.298	0.024	0.072	-0.001	-0.001	-0.046	0.000
168	A	172	ASN	0	-0.110	-0.052	7.527	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.028	0.019	9.969	-0.025	-0.025	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.049	0.022	11.982	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	175	LYS	1	1.024	0.987	13.868	0.183	0.183	0.000	0.000	0.000	0.000
172	A	176	LYS	1	0.785	0.891	15.752	0.121	0.121	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.020	-0.008	13.976	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.050	-0.027	10.444	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	179	ASN	0	-0.027	-0.023	13.402	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.778	0.886	15.590	0.213	0.213	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.021	0.019	15.650	-0.043	-0.043	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.015	0.000	13.873	0.037	0.037	0.000	0.000	0.000	0.000
179	A	183	SER	0	0.037	-0.004	16.577	0.026	0.026	0.000	0.000	0.000	0.000
180	A	184	ALA	0	-0.028	0.012	19.393	0.009	0.009	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.968	-0.968	20.255	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.003	-0.002	23.481	0.014	0.014	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.026	-0.038	26.612	0.012	0.012	0.000	0.000	0.000	0.000
184	A	188	VAL	0	0.037	0.025	28.119	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.007	-0.002	27.291	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	190	GLN	0	0.006	0.006	23.249	0.002	0.002	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.010	-0.034	19.889	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.722	-0.849	16.725	-0.316	-0.316	0.000	0.000	0.000	0.000
189	A	193	GLU	-1	-0.946	-0.974	16.737	-0.466	-0.466	0.000	0.000	0.000	0.000
190	A	194	LYS	1	0.861	0.932	19.548	0.224	0.224	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.856	-0.899	22.900	-0.210	-0.210	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.040	-0.013	18.006	0.013	0.013	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.000	0.001	21.936	0.008	0.008	0.000	0.000	0.000	0.000
194	A	198	TYR	0	0.032	0.012	18.268	0.002	0.002	0.000	0.000	0.000	0.000
195	A	199	PRO	0	0.051	0.045	14.500	0.002	0.002	0.000	0.000	0.000	0.000
196	A	200	TYR	0	0.000	-0.052	10.912	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.045	-0.013	10.632	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	202	VAL	0	-0.024	-0.022	11.631	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	ILE	0	0.009	-0.003	14.329	0.033	0.033	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.706	-0.813	8.950	-0.599	-0.599	0.000	0.000	0.000	0.000
201	A	205	PRO	0	-0.054	-0.019	10.743	0.046	0.046	0.000	0.000	0.000	0.000
202	A	206	LEU	0	0.097	0.065	12.083	0.051	0.051	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.039	-0.029	12.870	0.051	0.051	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.791	0.888	6.304	0.484	0.484	0.000	0.000	0.000	0.000
205	A	209	ASP	-1	-0.801	-0.875	12.736	-0.268	-0.268	0.000	0.000	0.000	0.000
206	A	210	ILE	0	-0.026	-0.034	16.141	0.035	0.035	0.000	0.000	0.000	0.000
207	A	211	GLU	-1	-0.912	-0.941	14.149	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	212	ALA	0	-0.003	-0.002	15.523	0.015	0.015	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.038	0.000	17.531	0.019	0.019	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.047	-0.029	20.958	0.017	0.017	0.000	0.000	0.000	0.000
211	A	215	GLN	0	-0.034	0.003	18.625	0.008	0.008	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.020	-0.009	21.642	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	LYS	1	0.912	0.968	24.829	0.068	0.068	0.000	0.000	0.000	0.000
214	A	218	PRO	0	0.014	-0.008	25.607	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	219	ILE	0	0.011	0.014	22.131	0.001	0.001	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.835	-0.914	25.478	-0.112	-0.112	0.000	0.000	0.000	0.000
217	A	221	THR	0	-0.025	-0.028	25.664	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.845	-0.902	26.356	-0.139	-0.139	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.040	-0.035	24.770	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.020	-0.012	20.383	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	225	ALA	0	0.010	0.005	22.499	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	226	GLN	0	-0.100	-0.064	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.042	-0.009	19.137	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	228	GLY	0	-0.011	0.012	20.518	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	229	TYR	0	-0.101	-0.078	15.572	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.828	-0.925	21.288	-0.213	-0.213	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.746	-0.854	23.490	-0.157	-0.157	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.015	-0.010	25.938	0.005	0.005	0.000	0.000	0.000	0.000
229	A	233	LEU	0	-0.048	-0.018	18.310	0.003	0.003	0.000	0.000	0.000	0.000
230	A	234	VAL	0	0.051	0.028	21.650	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.795	0.875	23.101	0.158	0.158	0.000	0.000	0.000	0.000
232	A	236	ASN	0	-0.088	-0.035	23.731	0.015	0.015	0.000	0.000	0.000	0.000
233	A	237	ILE	0	0.052	0.022	17.810	0.009	0.009	0.000	0.000	0.000	0.000
234	A	238	THR	0	0.016	-0.002	21.768	0.010	0.010	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.039	-0.003	23.606	0.012	0.012	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.875	0.931	22.253	0.216	0.216	0.000	0.000	0.000	0.000
237	A	241	ILE	0	0.066	0.044	19.031	0.009	0.009	0.000	0.000	0.000	0.000
238	A	242	GLN	0	0.012	0.003	22.415	0.009	0.009	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.876	0.952	25.740	0.126	0.126	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.073	-0.066	23.023	0.011	0.011	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.042	0.041	22.979	0.000	0.000	0.000	0.000	0.000	0.000
242	A	246	PHE	0	0.029	0.020	24.059	0.004	0.004	0.000	0.000	0.000	0.000
243	A	247	LYS	1	0.738	0.863	22.815	0.143	0.143	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.068	-0.033	18.275	0.002	0.002	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.907	-0.937	22.215	-0.067	-0.067	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.039	-0.021	25.374	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	PRO	0	0.009	0.001	27.992	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.030	0.019	31.260	0.004	0.004	0.000	0.000	0.000	0.000
249	A	253	ILE	0	-0.004	-0.008	33.924	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.004	0.009	36.703	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.954	0.974	35.582	0.024	0.024	0.000	0.000	0.000	0.000

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