FMO DATABASE

FMODB ID: 6NM1Z

Calculation Name: 5XA5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XA5

Chain ID: A

ChEMBL ID:

UniProt ID: P90947

Base Structure: X-ray

Registration Date: 2023-09-20

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2753327.210495
FMO2-HF: Nuclear repulsion	2657487.818404
FMO2-HF: Total energy	-95839.392091
FMO2-MP2: Total energy	-96122.239954

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:13:ILE)

Summations of interaction energy for fragment #1(A:13:ILE)

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.
-0.914	4.51	1.439	-2.306	-4.557	0.003

Interaction energy analysis for fragmet #1(A:13:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.023

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	15	GLU	-1	-0.973	-0.987	2.684	-1.644	1.236	0.029	-1.248	-1.662	0.003
4	A	16	VAL	0	-0.029	-0.009	2.386	0.471	1.484	1.021	-0.756	-1.277	0.000
5	A	17	ARG	1	0.915	0.955	4.951	0.812	0.834	-0.001	-0.006	-0.015	0.000
6	A	18	SER	0	-0.001	-0.006	8.286	0.141	0.141	0.000	0.000	0.000	0.000
7	A	19	LYS	1	0.872	0.892	7.988	0.370	0.370	0.000	0.000	0.000	0.000
8	A	20	ASN	0	-0.085	-0.035	9.388	0.091	0.091	0.000	0.000	0.000	0.000
9	A	21	VAL	0	0.089	0.048	6.857	0.069	0.069	0.000	0.000	0.000	0.000
10	A	22	LEU	0	0.026	0.014	2.875	-0.341	0.156	0.268	-0.114	-0.650	0.000
11	A	23	LYS	1	0.875	0.937	5.833	0.257	0.257	0.000	0.000	0.000	0.000
12	A	24	GLN	0	0.034	0.024	8.556	0.062	0.062	0.000	0.000	0.000	0.000
13	A	25	ILE	0	0.025	0.007	3.098	-0.588	0.089	0.123	-0.142	-0.658	0.000
14	A	26	THR	0	-0.053	-0.036	5.116	0.169	0.169	0.000	0.000	0.000	0.000
15	A	27	GLN	0	-0.081	-0.040	6.038	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	28	LEU	0	-0.017	0.002	8.281	0.007	0.007	0.000	0.000	0.000	0.000
17	A	29	ILE	0	0.000	-0.003	3.963	-0.212	-0.033	0.000	-0.023	-0.157	0.000
18	A	30	ASN	0	0.011	0.012	6.614	0.010	0.010	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.863	-0.920	8.492	0.257	0.257	0.000	0.000	0.000	0.000
20	A	32	VAL	0	-0.040	-0.013	9.816	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.099	-0.076	8.455	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	34	ASN	0	-0.069	-0.032	9.843	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	35	ILE	0	-0.018	0.002	13.351	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	36	THR	0	-0.001	-0.001	16.615	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.939	-0.962	19.590	0.109	0.109	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.088	-0.048	21.597	0.014	0.014	0.000	0.000	0.000	0.000
27	A	39	PHE	0	0.038	0.012	21.566	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	40	PRO	0	-0.010	0.006	26.615	0.005	0.005	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.024	-0.012	28.449	0.006	0.006	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.988	0.998	25.375	-0.154	-0.154	0.000	0.000	0.000	0.000
31	A	43	PRO	0	0.056	0.002	30.413	0.000	0.000	0.000	0.000	0.000	0.000
32	A	44	GLY	0	0.007	0.013	33.704	0.001	0.001	0.000	0.000	0.000	0.000
33	A	45	GLN	0	-0.015	0.016	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.027	0.001	31.763	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	47	THR	0	0.055	0.012	29.534	0.005	0.005	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.770	-0.859	29.238	0.141	0.141	0.000	0.000	0.000	0.000
37	A	49	GLY	0	0.047	0.027	30.259	0.005	0.005	0.000	0.000	0.000	0.000
38	A	50	LEU	0	-0.058	-0.023	25.289	0.005	0.005	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.014	0.012	25.403	0.013	0.013	0.000	0.000	0.000	0.000
40	A	52	ALA	0	0.009	0.015	26.340	0.008	0.008	0.000	0.000	0.000	0.000
41	A	53	THR	0	-0.049	-0.040	24.568	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	54	LEU	0	-0.008	0.003	20.116	0.006	0.006	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.906	-0.959	22.960	0.189	0.189	0.000	0.000	0.000	0.000
44	A	56	ALA	0	0.023	0.008	25.233	0.003	0.003	0.000	0.000	0.000	0.000
45	A	57	ALA	0	-0.030	-0.013	21.186	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	VAL	0	0.003	-0.002	19.845	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.029	0.015	21.609	0.003	0.003	0.000	0.000	0.000	0.000
48	A	60	ASN	0	-0.034	-0.017	23.476	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	61	PHE	0	0.037	0.024	14.673	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.036	0.017	20.128	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	63	GLN	0	-0.018	0.002	22.012	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	64	THR	0	-0.018	-0.023	21.395	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.022	0.014	19.972	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	66	SER	0	0.007	-0.013	20.639	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	67	PHE	0	-0.033	-0.013	23.647	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	68	ALA	0	-0.004	-0.004	20.355	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	69	ILE	0	0.004	0.008	19.226	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	70	SER	0	-0.093	-0.050	21.991	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	71	LYS	1	0.911	0.952	24.842	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	72	CYS	0	-0.017	0.016	20.416	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	73	PRO	0	0.020	-0.001	22.674	0.001	0.001	0.000	0.000	0.000	0.000
62	A	74	ILE	0	0.038	0.022	20.189	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	75	ALA	0	-0.029	-0.017	24.648	0.003	0.003	0.000	0.000	0.000	0.000
64	A	76	ASN	0	-0.028	-0.019	25.679	0.006	0.006	0.000	0.000	0.000	0.000
65	A	77	SER	0	0.016	0.005	25.857	0.004	0.004	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.803	-0.897	20.717	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.034	0.018	22.938	0.011	0.011	0.000	0.000	0.000	0.000
68	A	80	ARG	1	1.005	0.989	20.701	0.001	0.001	0.000	0.000	0.000	0.000
69	A	81	ALA	0	-0.018	0.007	18.430	0.019	0.019	0.000	0.000	0.000	0.000
70	A	82	ILE	0	0.003	-0.001	18.711	0.028	0.028	0.000	0.000	0.000	0.000
71	A	83	ASP	-1	-0.904	-0.952	21.023	0.115	0.115	0.000	0.000	0.000	0.000
72	A	84	LEU	0	-0.021	-0.004	15.177	0.023	0.023	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.011	-0.006	15.530	0.054	0.054	0.000	0.000	0.000	0.000
74	A	86	HIS	0	0.027	0.004	17.653	0.046	0.046	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.943	-0.958	17.238	0.281	0.281	0.000	0.000	0.000	0.000
76	A	88	ALA	0	-0.034	-0.023	13.973	0.045	0.045	0.000	0.000	0.000	0.000
77	A	89	LEU	0	-0.041	-0.021	15.897	0.052	0.052	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.035	0.016	18.101	0.002	0.002	0.000	0.000	0.000	0.000
79	A	91	ALA	0	0.024	0.019	15.526	0.005	0.005	0.000	0.000	0.000	0.000
80	A	92	VAL	0	-0.032	0.001	14.585	0.029	0.029	0.000	0.000	0.000	0.000
81	A	93	GLN	0	-0.033	-0.015	17.059	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.856	-0.919	19.881	0.266	0.266	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.078	-0.072	15.176	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.030	0.017	18.260	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	97	GLN	0	-0.002	-0.003	19.870	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	98	VAL	0	-0.007	-0.003	19.964	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	99	MET	0	-0.029	0.021	18.474	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	100	ILE	0	-0.008	0.001	20.493	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	101	GLN	0	0.020	0.010	23.892	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	102	THR	0	0.021	0.004	21.691	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	103	GLY	0	0.024	0.009	23.200	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	104	ARG	1	0.884	0.943	23.752	-0.180	-0.180	0.000	0.000	0.000	0.000
93	A	105	ASP	-1	-0.899	-0.958	26.669	0.163	0.163	0.000	0.000	0.000	0.000
94	A	106	PHE	0	-0.072	-0.037	23.764	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.050	-0.027	25.922	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	108	ARG	1	0.798	0.862	28.256	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.845	-0.902	30.004	0.122	0.122	0.000	0.000	0.000	0.000
98	A	110	SER	0	0.024	0.027	28.318	0.004	0.004	0.000	0.000	0.000	0.000
99	A	111	THR	0	-0.011	-0.012	28.433	0.003	0.003	0.000	0.000	0.000	0.000
100	A	112	SER	0	0.014	0.016	28.718	0.003	0.003	0.000	0.000	0.000	0.000
101	A	113	THR	0	0.030	-0.002	25.722	0.013	0.013	0.000	0.000	0.000	0.000
102	A	114	ASN	0	0.033	0.011	24.218	0.025	0.025	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.879	0.922	24.037	-0.131	-0.131	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.946	0.985	21.645	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	117	ALA	0	0.011	0.023	19.875	0.025	0.025	0.000	0.000	0.000	0.000
106	A	118	ILE	0	0.005	0.003	18.999	0.035	0.035	0.000	0.000	0.000	0.000
107	A	119	ALA	0	0.023	0.017	19.504	0.028	0.028	0.000	0.000	0.000	0.000
108	A	120	THR	0	-0.005	-0.022	15.312	0.023	0.023	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.039	-0.018	14.987	0.098	0.098	0.000	0.000	0.000	0.000
110	A	122	SER	0	-0.025	-0.036	14.881	0.067	0.067	0.000	0.000	0.000	0.000
111	A	123	GLY	0	0.068	0.026	15.266	0.031	0.031	0.000	0.000	0.000	0.000
112	A	124	ARG	1	0.957	0.981	8.133	-0.849	-0.849	0.000	0.000	0.000	0.000
113	A	125	ASN	0	-0.020	-0.006	10.746	0.217	0.217	0.000	0.000	0.000	0.000
114	A	126	LEU	0	0.043	0.028	12.614	0.067	0.067	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.014	0.000	10.765	0.023	0.023	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.037	-0.034	7.294	0.219	0.219	0.000	0.000	0.000	0.000
117	A	129	ALA	0	-0.027	-0.007	9.080	0.203	0.203	0.000	0.000	0.000	0.000
118	A	130	VAL	0	0.007	0.008	11.586	-0.037	-0.037	0.000	0.000	0.000	0.000
119	A	131	ALA	0	0.006	-0.005	6.110	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.941	0.960	7.768	-1.564	-1.564	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.034	0.024	8.979	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	134	LEU	0	0.008	0.001	9.348	-0.109	-0.109	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.033	-0.013	4.187	-0.204	-0.048	-0.001	-0.017	-0.138	0.000
124	A	136	LEU	0	0.010	0.019	8.144	-0.200	-0.200	0.000	0.000	0.000	0.000
125	A	137	ALA	0	0.024	0.017	11.237	-0.103	-0.103	0.000	0.000	0.000	0.000
126	A	138	ASP	-1	-0.770	-0.854	9.950	-0.372	-0.372	0.000	0.000	0.000	0.000
127	A	139	SER	0	-0.064	-0.045	11.042	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	140	ILE	0	-0.009	-0.021	12.685	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.875	-0.936	15.026	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	142	VAL	0	-0.085	-0.050	13.381	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	143	LYS	1	0.863	0.920	16.339	0.042	0.042	0.000	0.000	0.000	0.000
132	A	144	VAL	0	0.009	0.017	18.781	0.005	0.005	0.000	0.000	0.000	0.000
133	A	145	ILE	0	-0.049	-0.022	17.890	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	146	VAL	0	-0.008	-0.016	18.989	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.911	-0.947	21.837	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.779	0.878	24.297	0.060	0.060	0.000	0.000	0.000	0.000
137	A	149	VAL	0	-0.058	-0.042	23.318	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.803	-0.893	25.804	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	151	GLU	-1	-0.836	-0.888	27.807	-0.045	-0.045	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.029	-0.023	29.497	0.003	0.003	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.755	0.837	25.388	0.125	0.125	0.000	0.000	0.000	0.000
142	A	154	GLU	-1	-0.825	-0.894	31.484	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	155	THR	0	-0.037	-0.048	33.922	0.005	0.005	0.000	0.000	0.000	0.000
144	A	156	ALA	0	-0.021	-0.020	34.509	0.003	0.003	0.000	0.000	0.000	0.000
145	A	157	HIS	0	-0.001	0.004	35.378	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	158	GLN	0	-0.054	-0.051	37.176	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	MET	0	-0.085	-0.029	39.239	0.003	0.003	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.061	-0.030	37.670	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	GLU	-1	-0.891	-0.946	41.020	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	162	ALA	0	-0.079	-0.011	43.427	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	ASP	-1	-0.781	-0.863	45.698	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.032	-0.041	48.996	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.892	0.932	49.018	0.031	0.031	0.000	0.000	0.000	0.000
154	A	166	ILE	0	-0.029	-0.025	48.935	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.933	0.960	46.210	0.030	0.030	0.000	0.000	0.000	0.000
156	A	168	VAL	0	0.035	0.027	44.338	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	169	ASP	-1	-0.782	-0.850	43.992	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	170	ASP	-1	-0.904	-0.943	44.249	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.008	0.001	40.326	0.000	0.000	0.000	0.000	0.000	0.000
160	A	172	TYR	0	0.051	0.013	38.223	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	173	ASN	0	-0.048	-0.031	39.641	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	174	LEU	0	-0.018	0.001	37.742	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.044	0.014	34.341	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	176	ILE	0	-0.049	-0.014	34.805	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	177	SER	0	0.004	-0.001	34.889	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	178	GLN	0	0.028	0.045	31.754	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	179	ILE	0	0.015	-0.002	30.339	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.819	-0.873	30.038	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.869	-0.930	28.878	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	182	LEU	0	0.012	0.007	24.334	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	183	ASP	-1	-0.763	-0.857	25.250	-0.126	-0.126	0.000	0.000	0.000	0.000
172	A	184	ILE	0	-0.008	-0.001	25.454	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	185	THR	0	-0.030	-0.019	22.053	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	186	VAL	0	0.062	0.027	20.981	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.841	0.903	20.622	0.084	0.084	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.915	0.956	19.970	0.055	0.055	0.000	0.000	0.000	0.000
177	A	189	ARG	1	0.841	0.904	11.652	0.291	0.291	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.018	0.004	15.862	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	191	ILE	0	-0.032	-0.016	16.448	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.786	-0.870	12.602	-0.231	-0.231	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.029	0.039	11.839	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.052	-0.013	6.179	0.073	0.073	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.955	0.985	6.871	2.031	2.031	0.000	0.000	0.000	0.000
184	A	196	PRO	0	0.037	0.005	11.093	0.068	0.068	0.000	0.000	0.000	0.000
185	A	197	ASN	0	0.058	0.030	13.757	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	198	GLN	0	0.041	0.037	11.709	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	199	ARG	1	0.832	0.886	15.088	0.358	0.358	0.000	0.000	0.000	0.000
188	A	200	ASP	-1	-0.838	-0.900	16.812	-0.258	-0.258	0.000	0.000	0.000	0.000
189	A	201	ASP	-1	-0.876	-0.940	18.594	-0.328	-0.328	0.000	0.000	0.000	0.000
190	A	202	LEU	0	-0.025	-0.007	17.907	0.031	0.031	0.000	0.000	0.000	0.000
191	A	203	LEU	0	-0.017	-0.016	20.470	0.035	0.035	0.000	0.000	0.000	0.000
192	A	204	ALA	0	-0.007	0.009	22.847	0.025	0.025	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.017	0.011	23.576	0.019	0.019	0.000	0.000	0.000	0.000
194	A	206	ARG	1	0.846	0.912	24.461	0.152	0.152	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.055	-0.043	26.267	0.019	0.019	0.000	0.000	0.000	0.000
196	A	208	ALA	0	0.037	0.032	28.401	0.011	0.011	0.000	0.000	0.000	0.000
197	A	209	LEU	0	0.040	0.030	28.319	0.010	0.010	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.722	0.824	29.992	0.096	0.096	0.000	0.000	0.000	0.000
199	A	211	GLN	0	-0.025	-0.005	32.510	0.003	0.003	0.000	0.000	0.000	0.000
200	A	212	THR	0	0.024	-0.010	33.310	0.006	0.006	0.000	0.000	0.000	0.000
201	A	213	ALA	0	0.047	0.023	34.368	0.006	0.006	0.000	0.000	0.000	0.000
202	A	214	PRO	0	-0.035	-0.012	36.252	0.006	0.006	0.000	0.000	0.000	0.000
203	A	215	LEU	0	0.009	-0.002	38.245	0.005	0.005	0.000	0.000	0.000	0.000
204	A	216	LEU	0	0.059	0.045	36.891	0.003	0.003	0.000	0.000	0.000	0.000
205	A	217	TYR	0	-0.022	-0.016	40.166	0.005	0.005	0.000	0.000	0.000	0.000
206	A	218	THR	0	-0.045	-0.026	42.132	0.003	0.003	0.000	0.000	0.000	0.000
207	A	219	SER	0	-0.005	0.006	42.221	0.004	0.004	0.000	0.000	0.000	0.000
208	A	220	THR	0	0.044	-0.002	42.078	0.004	0.004	0.000	0.000	0.000	0.000
209	A	221	ARG	1	0.800	0.879	45.119	0.043	0.043	0.000	0.000	0.000	0.000
210	A	222	THR	0	-0.088	-0.071	47.745	0.004	0.004	0.000	0.000	0.000	0.000
211	A	223	PHE	0	0.020	0.004	47.557	0.002	0.002	0.000	0.000	0.000	0.000
212	A	224	VAL	0	0.000	0.009	47.934	0.002	0.002	0.000	0.000	0.000	0.000
213	A	225	ARG	1	0.840	0.926	50.633	0.039	0.039	0.000	0.000	0.000	0.000
214	A	226	HIS	1	0.821	0.918	52.855	0.038	0.038	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.084	0.052	52.257	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.858	-0.938	53.265	-0.036	-0.036	0.000	0.000	0.000	0.000
217	A	229	HIS	0	-0.020	-0.006	53.583	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.842	-0.925	51.820	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	231	GLU	-1	-0.917	-0.969	48.869	-0.058	-0.058	0.000	0.000	0.000	0.000
220	A	232	ALA	0	-0.032	-0.016	48.480	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	233	ARG	1	0.951	0.984	47.270	0.046	0.046	0.000	0.000	0.000	0.000
222	A	234	ARG	1	0.910	0.954	45.591	0.051	0.051	0.000	0.000	0.000	0.000
223	A	235	ASN	0	0.010	0.010	43.929	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	236	ARG	1	0.862	0.944	42.696	0.051	0.051	0.000	0.000	0.000	0.000
225	A	237	ASP	-1	-0.901	-0.959	41.258	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.073	-0.039	37.526	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	239	THR	0	0.031	-0.012	38.085	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	240	ALA	0	-0.007	-0.005	36.872	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.881	-0.934	35.120	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	242	GLU	-1	-0.913	-0.940	33.385	-0.109	-0.109	0.000	0.000	0.000	0.000
231	A	243	MET	0	-0.043	-0.014	32.260	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	244	HIS	0	0.036	0.014	31.053	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	245	SER	0	-0.059	-0.030	29.029	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	246	ALA	0	-0.035	-0.014	27.433	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	247	LEU	0	0.016	0.011	26.362	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.071	0.030	25.009	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	249	ALA	0	-0.055	-0.002	23.181	-0.023	-0.023	0.000	0.000	0.000	0.000
238	A	250	LEU	0	-0.006	-0.009	21.680	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.815	-0.889	20.424	-0.182	-0.182	0.000	0.000	0.000	0.000
240	A	252	SER	0	-0.019	-0.027	18.908	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	253	VAL	0	-0.012	-0.007	16.995	-0.052	-0.052	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.045	-0.006	15.784	-0.069	-0.069	0.000	0.000	0.000	0.000
243	A	255	ASN	0	-0.027	-0.014	14.496	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	256	GLY	0	-0.089	-0.049	12.308	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	257	GLN	0	-0.060	-0.031	13.333	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	258	GLN	0	-0.008	-0.013	16.147	0.007	0.007	0.000	0.000	0.000	0.000
247	A	259	PRO	0	0.031	0.019	19.034	0.022	0.022	0.000	0.000	0.000	0.000
248	A	260	LYS	1	0.979	0.999	22.312	0.187	0.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ILE)