FMO DATABASE

FMODB ID: R5ZG8

Calculation Name: 1ZXO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZXO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A1P1

Base Structure: X-ray

Registration Date: 2023-06-20

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3349945.259687
FMO2-HF: Nuclear repulsion	3248051.929923
FMO2-HF: Total energy	-101893.329764
FMO2-MP2: Total energy	-102189.916795

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:4:ILE)

Summations of interaction energy for fragment #1(A:4: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.
-16.197	-2.319	7.99	-6.78	-15.087	-0.037

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.021

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	6	ASP	-1	-0.835	-0.915	3.787	-1.832	0.395	-0.032	-0.978	-1.217	0.000
4	A	7	SER	0	-0.032	-0.039	5.394	0.181	0.186	-0.001	-0.001	-0.003	0.000
5	A	8	GLY	0	0.078	0.030	9.082	-0.022	-0.022	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.110	-0.055	12.514	0.003	0.003	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.069	0.019	15.179	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.917	0.968	12.430	0.418	0.418	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.000	0.038	8.223	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.847	-0.909	7.672	-1.308	-1.308	0.000	0.000	0.000	0.000
11	A	14	TRP	0	0.060	0.026	4.951	-0.351	-0.351	0.000	0.000	0.000	0.000
12	A	15	CYS	0	-0.007	-0.026	3.926	0.676	1.019	-0.001	-0.049	-0.293	0.000
13	A	16	VAL	0	0.013	0.027	2.967	-4.228	-2.577	0.174	-0.914	-0.912	-0.009
14	A	17	VAL	0	0.021	0.006	2.523	-0.986	0.216	0.679	-0.317	-1.564	-0.001
15	A	18	LEU	0	0.011	0.000	4.791	0.441	0.522	-0.001	-0.005	-0.075	0.000
16	A	19	ASN	0	-0.013	-0.041	8.070	0.133	0.133	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.030	0.037	8.049	0.053	0.053	0.000	0.000	0.000	0.000
18	A	21	ALA	0	0.002	0.005	7.060	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.019	-0.005	6.716	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	23	ILE	0	0.036	0.031	7.495	0.225	0.225	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.937	0.951	8.759	0.364	0.364	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.825	0.909	8.055	0.934	0.934	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.017	0.004	8.643	0.164	0.164	0.000	0.000	0.000	0.000
24	A	27	GLY	0	-0.018	-0.025	10.602	-0.167	-0.167	0.000	0.000	0.000	0.000
25	A	28	THR	0	0.014	0.038	10.901	0.023	0.023	0.000	0.000	0.000	0.000
26	A	29	LYS	1	1.038	0.991	12.852	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.031	-0.011	13.050	0.047	0.047	0.000	0.000	0.000	0.000
28	A	31	ILE	0	-0.003	0.006	10.241	0.018	0.018	0.000	0.000	0.000	0.000
29	A	32	ASN	0	0.019	0.001	13.518	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	33	PRO	0	0.108	0.070	14.206	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	34	PHE	0	-0.066	-0.019	17.202	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.049	-0.048	19.234	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.023	-0.010	16.704	0.009	0.009	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.084	0.010	19.588	0.010	0.010	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.763	-0.881	17.586	0.400	0.400	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.751	-0.868	18.510	0.287	0.287	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.958	-0.943	19.364	0.158	0.158	0.000	0.000	0.000	0.000
38	A	41	ILE	0	-0.159	-0.095	13.927	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	42	GLN	0	0.013	0.003	15.478	0.076	0.076	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.035	-0.011	17.251	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.834	0.923	14.624	-0.244	-0.244	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.035	-0.028	10.690	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.033	0.009	13.761	0.032	0.032	0.000	0.000	0.000	0.000
44	A	47	ALA	0	-0.115	-0.047	14.905	-0.102	-0.102	0.000	0.000	0.000	0.000
45	A	61	VAL	0	0.044	0.029	4.274	-0.007	0.197	0.001	-0.055	-0.150	0.000
46	A	62	TYR	0	-0.006	-0.023	2.621	-3.483	-1.984	0.498	-0.540	-1.457	0.001
47	A	63	PHE	0	0.004	-0.007	2.436	-0.539	0.904	2.144	-1.801	-1.786	-0.019
48	A	64	TYR	0	0.008	0.005	3.023	-0.934	-0.238	0.068	-0.128	-0.636	0.000
49	A	65	GLY	0	0.048	0.011	6.692	-0.198	-0.198	0.000	0.000	0.000	0.000
50	A	66	ALA	0	-0.003	-0.012	9.807	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	67	GLY	0	-0.001	0.004	13.116	0.038	0.038	0.000	0.000	0.000	0.000
52	A	68	CYS	0	-0.031	-0.014	12.083	0.058	0.058	0.000	0.000	0.000	0.000
53	A	69	THR	0	0.059	0.024	13.571	0.030	0.030	0.000	0.000	0.000	0.000
54	A	70	PRO	0	0.026	-0.006	15.442	0.040	0.040	0.000	0.000	0.000	0.000
55	A	71	GLU	-1	-0.925	-0.953	16.406	0.175	0.175	0.000	0.000	0.000	0.000
56	A	72	LYS	1	0.913	0.957	17.070	-0.170	-0.170	0.000	0.000	0.000	0.000
57	A	73	ALA	0	0.016	0.016	13.221	0.037	0.037	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.069	-0.057	13.508	0.099	0.099	0.000	0.000	0.000	0.000
59	A	75	VAL	0	0.035	0.031	15.816	0.012	0.012	0.000	0.000	0.000	0.000
60	A	76	LEU	0	0.018	0.014	9.530	0.014	0.014	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.902	0.935	10.684	-0.502	-0.502	0.000	0.000	0.000	0.000
62	A	78	ARG	1	0.898	0.961	12.265	-0.329	-0.329	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.075	0.036	14.218	0.013	0.013	0.000	0.000	0.000	0.000
64	A	80	ILE	0	-0.068	-0.042	7.070	0.101	0.101	0.000	0.000	0.000	0.000
65	A	81	ALA	0	-0.051	-0.021	11.598	0.123	0.123	0.000	0.000	0.000	0.000
66	A	82	ASP	-1	-0.887	-0.940	13.566	0.466	0.466	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.035	-0.010	13.453	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	84	LEU	0	-0.056	-0.033	8.426	0.048	0.048	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.031	0.027	12.207	0.015	0.015	0.000	0.000	0.000	0.000
70	A	86	VAL	0	-0.031	-0.028	8.195	0.137	0.137	0.000	0.000	0.000	0.000
71	A	87	ILE	0	0.000	0.007	11.251	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	88	GLY	0	0.026	0.026	10.362	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	89	ASN	0	-0.040	-0.034	9.883	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	90	ILE	0	0.032	0.021	8.719	0.242	0.242	0.000	0.000	0.000	0.000
75	A	91	LYS	1	0.890	0.949	7.074	-0.924	-0.924	0.000	0.000	0.000	0.000
76	A	92	ALA	0	0.027	0.008	7.083	0.395	0.395	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.056	-0.033	8.225	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	94	SER	0	0.023	0.010	9.756	0.004	0.004	0.000	0.000	0.000	0.000
79	A	95	ASP	-1	-0.770	-0.892	9.283	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	96	MET	0	-0.015	-0.007	10.549	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	97	LEU	0	-0.022	-0.022	9.163	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	98	ALA	0	0.074	0.034	6.303	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.008	0.003	7.729	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	100	ALA	0	0.023	-0.019	10.664	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	101	HIS	0	0.026	0.037	7.539	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	102	GLY	0	0.022	0.035	8.342	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	103	LEU	0	-0.055	-0.044	8.796	0.011	0.011	0.000	0.000	0.000	0.000
88	A	104	CYS	0	-0.055	-0.007	12.271	0.029	0.029	0.000	0.000	0.000	0.000
89	A	105	GLY	0	0.030	0.028	10.450	0.026	0.026	0.000	0.000	0.000	0.000
90	A	106	GLN	0	-0.038	-0.035	11.428	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	107	LYS	1	0.906	0.957	13.753	0.202	0.202	0.000	0.000	0.000	0.000
92	A	108	ALA	0	0.056	0.037	16.511	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.003	-0.013	17.761	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	110	ILE	0	-0.018	-0.003	18.651	0.014	0.014	0.000	0.000	0.000	0.000
95	A	111	ALA	0	0.026	0.039	14.314	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	112	CYS	0	-0.031	-0.010	16.281	0.041	0.041	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.034	-0.010	12.302	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.015	-0.007	16.191	0.028	0.028	0.000	0.000	0.000	0.000
99	A	115	GLY	0	0.010	0.015	16.625	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	116	THR	0	-0.021	-0.019	17.423	0.006	0.006	0.000	0.000	0.000	0.000
101	A	117	GLY	0	0.042	-0.008	18.945	0.018	0.018	0.000	0.000	0.000	0.000
102	A	118	SER	0	-0.089	-0.023	18.727	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	119	ASN	0	0.072	0.018	16.617	0.020	0.020	0.000	0.000	0.000	0.000
104	A	120	SER	0	0.014	0.005	18.916	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	121	CYS	0	-0.036	-0.009	16.125	0.017	0.017	0.000	0.000	0.000	0.000
106	A	122	PHE	0	0.005	0.014	18.836	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	123	TYR	0	0.013	0.008	12.523	0.027	0.027	0.000	0.000	0.000	0.000
108	A	124	ASN	0	0.051	0.002	16.804	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	125	GLY	0	0.063	0.010	15.899	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	126	LYS	1	0.788	0.913	14.472	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.828	-0.904	13.706	0.039	0.039	0.000	0.000	0.000	0.000
112	A	128	ILE	0	0.006	-0.005	13.361	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	129	VAL	0	-0.031	0.002	16.573	0.020	0.020	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.014	0.000	20.325	0.009	0.009	0.000	0.000	0.000	0.000
115	A	131	ASN	0	0.006	-0.018	18.003	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	132	ILE	0	0.027	0.029	20.830	0.013	0.013	0.000	0.000	0.000	0.000
117	A	133	SER	0	-0.031	-0.029	21.889	0.006	0.006	0.000	0.000	0.000	0.000
118	A	134	PRO	0	-0.002	0.014	20.832	0.003	0.003	0.000	0.000	0.000	0.000
119	A	135	LEU	0	-0.020	-0.008	23.563	0.007	0.007	0.000	0.000	0.000	0.000
120	A	136	GLY	0	0.066	0.035	24.262	0.010	0.010	0.000	0.000	0.000	0.000
121	A	137	PHE	0	0.019	-0.006	25.039	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	138	ILE	0	-0.003	0.005	26.385	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	139	LEU	0	0.007	-0.010	29.291	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.023	0.018	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.898	-0.946	23.055	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.806	-0.901	25.083	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	143	GLY	0	0.061	0.042	25.305	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	144	SER	0	-0.057	-0.030	22.057	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	145	GLY	0	0.034	0.000	21.534	0.000	0.000	0.000	0.000	0.000	0.000
130	A	146	ALA	0	-0.013	0.002	22.683	0.006	0.006	0.000	0.000	0.000	0.000
131	A	147	VAL	0	-0.027	-0.019	24.812	0.007	0.007	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.022	0.022	25.006	0.004	0.004	0.000	0.000	0.000	0.000
133	A	149	GLY	0	0.082	0.051	27.491	0.003	0.003	0.000	0.000	0.000	0.000
134	A	150	LYS	1	0.803	0.911	29.035	0.036	0.036	0.000	0.000	0.000	0.000
135	A	151	LEU	0	-0.010	0.001	30.706	0.005	0.005	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.021	0.028	30.654	0.002	0.002	0.000	0.000	0.000	0.000
137	A	153	VAL	0	-0.063	-0.048	32.620	0.002	0.002	0.000	0.000	0.000	0.000
138	A	154	GLY	0	-0.019	-0.012	34.398	0.005	0.005	0.000	0.000	0.000	0.000
139	A	155	ASP	-1	-0.852	-0.946	36.498	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	156	ILE	0	-0.004	0.010	35.457	0.002	0.002	0.000	0.000	0.000	0.000
141	A	157	LEU	0	-0.022	-0.020	38.087	0.002	0.002	0.000	0.000	0.000	0.000
142	A	158	LYS	1	0.921	0.963	40.231	0.024	0.024	0.000	0.000	0.000	0.000
143	A	159	ASN	0	-0.017	-0.012	42.311	0.000	0.000	0.000	0.000	0.000	0.000
144	A	160	GLN	0	-0.021	0.007	41.458	0.001	0.001	0.000	0.000	0.000	0.000
145	A	161	LEU	0	0.002	-0.007	37.880	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	162	PRO	0	0.022	0.011	41.862	0.003	0.003	0.000	0.000	0.000	0.000
147	A	163	ALA	0	0.015	0.013	43.906	0.000	0.000	0.000	0.000	0.000	0.000
148	A	164	THR	0	0.055	0.017	44.751	0.001	0.001	0.000	0.000	0.000	0.000
149	A	165	LEU	0	0.021	0.021	37.764	0.000	0.000	0.000	0.000	0.000	0.000
150	A	166	LYS	1	0.853	0.930	39.567	0.025	0.025	0.000	0.000	0.000	0.000
151	A	167	GLU	-1	-0.964	-0.979	40.754	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.832	-0.927	38.202	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	169	PHE	0	0.007	-0.002	32.958	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	170	LEU	0	-0.051	-0.021	36.592	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	171	LYS	1	0.869	0.950	38.448	0.036	0.036	0.000	0.000	0.000	0.000
156	A	172	GLN	0	-0.048	-0.027	31.784	0.001	0.001	0.000	0.000	0.000	0.000
157	A	173	PHE	0	-0.071	-0.045	29.196	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	174	ASP	-1	-0.848	-0.910	34.230	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	175	LEU	0	-0.025	-0.002	32.574	0.004	0.004	0.000	0.000	0.000	0.000
160	A	176	THR	0	0.043	0.014	37.263	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	PRO	0	0.082	0.023	39.388	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	PRO	0	-0.032	-0.031	39.899	0.000	0.000	0.000	0.000	0.000	0.000
163	A	179	GLU	-1	-0.904	-0.958	35.644	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	180	ILE	0	0.002	0.009	34.683	0.000	0.000	0.000	0.000	0.000	0.000
165	A	181	ILE	0	-0.019	-0.010	35.123	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	ASP	-1	-0.876	-0.949	36.295	0.013	0.013	0.000	0.000	0.000	0.000
167	A	183	ARG	1	0.926	0.971	28.195	0.008	0.008	0.000	0.000	0.000	0.000
168	A	184	VAL	0	-0.059	-0.019	31.180	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	185	TYR	0	-0.078	-0.045	32.114	0.002	0.002	0.000	0.000	0.000	0.000
170	A	186	ARG	1	0.953	0.982	33.985	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	187	GLN	0	-0.006	0.009	31.503	0.009	0.009	0.000	0.000	0.000	0.000
172	A	188	PRO	0	-0.006	-0.010	27.283	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	189	PHE	0	-0.077	-0.046	22.825	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	190	PRO	0	0.115	0.073	26.101	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	191	ASN	0	0.025	0.001	21.607	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.904	0.942	19.922	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	193	PHE	0	0.052	0.046	23.283	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	194	LEU	0	-0.010	0.004	26.656	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	195	ALA	0	0.028	0.011	22.249	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	196	SER	0	-0.107	-0.052	24.394	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	197	LEU	0	0.069	0.028	25.580	0.000	0.000	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.014	-0.005	24.592	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	199	PRO	0	0.003	-0.013	24.586	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	200	PHE	0	0.026	0.021	26.997	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	201	ILE	0	-0.021	-0.010	28.396	0.003	0.003	0.000	0.000	0.000	0.000
186	A	202	ALA	0	0.005	-0.011	26.718	0.001	0.001	0.000	0.000	0.000	0.000
187	A	203	GLN	0	-0.065	-0.029	28.876	0.003	0.003	0.000	0.000	0.000	0.000
188	A	204	HIS	1	0.883	0.938	31.560	0.072	0.072	0.000	0.000	0.000	0.000
189	A	205	LEU	0	-0.071	-0.015	29.088	0.003	0.003	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-0.866	-0.940	33.770	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	207	GLU	-1	-0.908	-0.953	37.336	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	208	PRO	0	-0.023	-0.029	37.533	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.008	0.013	38.616	0.000	0.000	0.000	0.000	0.000	0.000
194	A	210	ILE	0	0.066	0.030	33.236	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	211	ARG	1	0.933	0.959	32.308	0.088	0.088	0.000	0.000	0.000	0.000
196	A	212	GLN	0	-0.038	-0.029	33.118	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	213	LEU	0	0.003	0.012	32.895	0.001	0.001	0.000	0.000	0.000	0.000
198	A	214	VAL	0	-0.015	-0.004	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	215	MET	0	0.005	0.004	29.796	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	216	ASN	0	0.050	0.023	31.346	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	217	SER	0	-0.019	-0.003	28.741	0.003	0.003	0.000	0.000	0.000	0.000
202	A	218	PHE	0	0.008	-0.010	24.056	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	219	ILE	0	-0.023	-0.004	28.236	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	220	ALA	0	-0.022	-0.012	30.329	0.002	0.002	0.000	0.000	0.000	0.000
205	A	221	PHE	0	0.027	0.016	21.460	0.001	0.001	0.000	0.000	0.000	0.000
206	A	222	PHE	0	0.047	-0.004	24.981	0.001	0.001	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.869	0.929	28.003	0.063	0.063	0.000	0.000	0.000	0.000
208	A	224	ARG	1	0.858	0.909	29.133	0.043	0.043	0.000	0.000	0.000	0.000
209	A	225	ASN	0	-0.037	0.005	24.182	0.007	0.007	0.000	0.000	0.000	0.000
210	A	226	VAL	0	0.055	0.025	22.619	0.003	0.003	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.108	-0.024	25.296	0.003	0.003	0.000	0.000	0.000	0.000
212	A	228	GLN	0	-0.035	-0.012	27.134	0.008	0.008	0.000	0.000	0.000	0.000
213	A	229	TYR	0	0.032	0.011	21.956	0.006	0.006	0.000	0.000	0.000	0.000
214	A	230	ASP	-1	-0.815	-0.906	26.413	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	231	TYR	0	0.011	-0.017	26.229	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.873	0.949	27.295	0.052	0.052	0.000	0.000	0.000	0.000
217	A	233	GLN	0	-0.038	-0.025	27.060	0.003	0.003	0.000	0.000	0.000	0.000
218	A	234	TYR	0	-0.026	-0.004	22.084	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	235	PRO	0	-0.010	0.007	20.174	0.003	0.003	0.000	0.000	0.000	0.000
220	A	236	VAL	0	0.031	-0.001	20.343	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	237	HIS	0	0.017	0.025	16.162	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	238	PHE	0	0.020	0.004	17.137	0.007	0.007	0.000	0.000	0.000	0.000
223	A	239	ILE	0	0.062	0.017	11.068	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.025	0.016	14.332	0.044	0.044	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.012	-0.019	15.189	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	242	ILE	0	0.017	0.014	17.051	0.010	0.010	0.000	0.000	0.000	0.000
227	A	243	ALA	0	0.015	0.014	17.548	0.011	0.011	0.000	0.000	0.000	0.000
228	A	244	TYR	0	-0.053	-0.035	17.459	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	245	CYS	0	-0.027	-0.016	19.445	0.011	0.011	0.000	0.000	0.000	0.000
230	A	246	TYR	0	0.036	0.036	22.108	0.013	0.013	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.949	0.981	18.968	0.276	0.276	0.000	0.000	0.000	0.000
232	A	248	GLU	-1	-0.883	-0.955	23.659	-0.147	-0.147	0.000	0.000	0.000	0.000
233	A	249	ILE	0	0.020	-0.008	27.408	0.005	0.005	0.000	0.000	0.000	0.000
234	A	250	LEU	0	0.017	0.017	21.454	0.006	0.006	0.000	0.000	0.000	0.000
235	A	251	GLN	0	-0.039	-0.018	25.187	0.008	0.008	0.000	0.000	0.000	0.000
236	A	252	ASP	-1	-0.794	-0.879	26.936	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	253	ALA	0	0.005	0.005	28.393	0.009	0.009	0.000	0.000	0.000	0.000
238	A	254	ALA	0	-0.084	-0.028	26.899	0.007	0.007	0.000	0.000	0.000	0.000
239	A	255	ARG	1	0.883	0.938	29.061	0.103	0.103	0.000	0.000	0.000	0.000
240	A	256	GLN	0	-0.002	-0.007	32.353	0.002	0.002	0.000	0.000	0.000	0.000
241	A	257	THR	0	-0.065	-0.046	30.651	0.005	0.005	0.000	0.000	0.000	0.000
242	A	258	GLY	0	-0.005	0.012	32.554	0.004	0.004	0.000	0.000	0.000	0.000
243	A	259	ILE	0	-0.016	-0.017	25.874	0.003	0.003	0.000	0.000	0.000	0.000
244	A	260	GLN	0	0.002	0.010	26.181	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	261	ILE	0	-0.010	0.003	21.495	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	262	GLY	0	0.017	0.005	20.387	0.001	0.001	0.000	0.000	0.000	0.000
247	A	263	LYS	1	0.829	0.906	12.173	0.428	0.428	0.000	0.000	0.000	0.000
248	A	264	ILE	0	0.049	0.037	16.931	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	265	LEU	0	-0.024	-0.010	11.456	0.015	0.015	0.000	0.000	0.000	0.000
250	A	266	GLN	0	0.027	0.008	14.152	0.031	0.031	0.000	0.000	0.000	0.000
251	A	267	SER	0	0.031	0.008	8.763	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	268	PRO	0	0.044	0.022	6.958	0.022	0.022	0.000	0.000	0.000	0.000
253	A	269	MET	0	0.008	0.001	3.415	-1.196	-0.410	0.225	-0.184	-0.827	0.000
254	A	270	GLU	-1	-0.923	-0.962	5.168	-1.287	-1.217	-0.001	0.000	-0.069	0.000
255	A	271	GLY	0	-0.010	-0.010	7.296	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.019	-0.005	2.517	-0.741	-0.094	1.093	-0.253	-1.487	0.000
257	A	273	ILE	0	0.005	-0.010	2.482	-2.176	-0.555	1.089	-0.812	-1.897	-0.004
258	A	274	GLN	0	-0.056	-0.026	3.542	0.360	0.337	0.002	0.190	-0.169	0.000
259	A	275	TYR	0	-0.044	-0.004	5.065	0.232	0.232	0.000	0.000	0.000	0.000
260	A	276	HIS	0	-0.018	-0.026	2.305	-1.257	-0.027	2.055	-0.920	-2.364	-0.005
261	A	277	SER	0	-0.006	0.017	4.414	-0.214	-0.110	-0.001	-0.009	-0.094	0.000
262	A	278	GLN	0	-0.049	-0.017	6.067	0.068	0.068	0.000	0.000	0.000	0.000
263	A	279	LEU	0	0.011	0.001	7.278	0.072	0.072	0.000	0.000	0.000	0.000
264	A	280	SER	0	-0.020	-0.003	4.624	-0.276	-0.184	-0.001	-0.004	-0.087	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)