FMO DATABASE

FMODB ID: Z63RN

Calculation Name: 1D9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P46275

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4887847.590455
FMO2-HF: Nuclear repulsion	4762767.893006
FMO2-HF: Total energy	-125079.697449
FMO2-MP2: Total energy	-125444.362061

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:18:ILE)

Summations of interaction energy for fragment #1(A:18: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.
-1.731	-0.729	5.499	-1.468	-5.032	-0.005

Interaction energy analysis for fragmet #1(A:18:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.020

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	20	THR	0	0.049	0.027	3.387	-1.601	0.387	0.024	-0.718	-1.293	0.002
4	A	21	LEU	0	0.046	0.016	4.916	0.370	0.429	-0.001	-0.006	-0.052	0.000
5	A	22	THR	0	0.004	-0.011	8.355	0.217	0.217	0.000	0.000	0.000	0.000
6	A	23	SER	0	-0.027	-0.023	6.539	0.150	0.150	0.000	0.000	0.000	0.000
7	A	24	TRP	0	0.010	0.006	8.462	0.151	0.151	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.018	0.003	10.055	0.113	0.113	0.000	0.000	0.000	0.000
9	A	26	LEU	0	0.027	0.015	11.781	0.049	0.049	0.000	0.000	0.000	0.000
10	A	27	GLN	0	-0.022	-0.005	8.465	0.127	0.127	0.000	0.000	0.000	0.000
11	A	28	GLN	0	-0.012	-0.005	12.406	0.078	0.078	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.923	-0.952	16.113	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	30	GLN	0	0.019	0.016	15.588	0.040	0.040	0.000	0.000	0.000	0.000
14	A	31	LYS	1	0.760	0.869	13.601	-0.350	-0.350	0.000	0.000	0.000	0.000
15	A	32	GLY	0	-0.008	0.002	19.483	0.007	0.007	0.000	0.000	0.000	0.000
16	A	33	ILE	0	-0.123	-0.058	17.594	0.001	0.001	0.000	0.000	0.000	0.000
17	A	34	ILE	0	0.008	0.010	17.083	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	35	ASP	-1	-0.730	-0.859	21.495	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	36	ALA	0	0.035	0.008	20.868	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	37	GLU	-1	-0.817	-0.861	21.297	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	38	LEU	0	0.041	0.025	20.703	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.052	-0.035	16.322	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	40	ILE	0	-0.015	-0.012	17.651	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	41	VAL	0	0.049	0.051	19.730	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.013	-0.002	16.379	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	43	SER	0	-0.007	-0.005	14.945	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	44	SER	0	-0.050	-0.035	15.966	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	45	ILE	0	0.024	0.018	18.095	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.064	-0.027	13.162	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	47	MET	0	-0.011	-0.012	14.420	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	48	ALA	0	0.040	0.007	15.895	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	49	CYS	0	0.009	-0.004	15.788	0.014	0.014	0.000	0.000	0.000	0.000
33	A	50	LYS	1	0.815	0.906	9.727	0.675	0.675	0.000	0.000	0.000	0.000
34	A	51	GLN	0	-0.027	-0.024	14.924	0.021	0.021	0.000	0.000	0.000	0.000
35	A	52	ILE	0	0.029	0.022	18.304	0.012	0.012	0.000	0.000	0.000	0.000
36	A	53	ALA	0	0.019	0.016	15.811	0.013	0.013	0.000	0.000	0.000	0.000
37	A	54	SER	0	-0.040	-0.016	17.429	0.017	0.017	0.000	0.000	0.000	0.000
38	A	55	LEU	0	-0.026	-0.018	18.737	0.014	0.014	0.000	0.000	0.000	0.000
39	A	56	VAL	0	0.015	0.009	20.714	0.013	0.013	0.000	0.000	0.000	0.000
40	A	57	GLN	0	-0.041	-0.017	15.252	0.001	0.001	0.000	0.000	0.000	0.000
41	A	58	ARG	1	0.904	0.953	21.054	0.176	0.176	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.064	0.051	23.711	0.008	0.008	0.000	0.000	0.000	0.000
43	A	60	ASN	0	0.023	-0.005	26.554	0.009	0.009	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.017	-0.008	24.810	0.005	0.005	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.019	-0.023	26.336	0.002	0.002	0.000	0.000	0.000	0.000
46	A	63	ASN	0	0.036	0.019	29.040	0.002	0.002	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.071	-0.012	31.477	0.006	0.006	0.000	0.000	0.000	0.000
48	A	65	THR	0	-0.070	-0.036	32.395	0.003	0.003	0.000	0.000	0.000	0.000
49	A	66	GLY	0	-0.035	0.003	32.814	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	76	GLU	-1	-0.936	-0.992	36.012	-0.056	-0.056	0.000	0.000	0.000	0.000
51	A	77	ASP	-1	-0.909	-0.936	31.597	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	78	GLN	0	-0.036	-0.022	26.950	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.828	0.932	30.756	0.057	0.057	0.000	0.000	0.000	0.000
54	A	80	LYS	1	0.981	0.979	32.479	0.086	0.086	0.000	0.000	0.000	0.000
55	A	81	LEU	0	0.026	0.011	25.233	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.739	-0.871	27.494	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	83	VAL	0	-0.038	-0.027	28.902	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.002	0.004	26.235	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.010	-0.020	24.531	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	86	ASN	0	0.015	-0.005	25.098	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.941	-0.959	27.596	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	88	VAL	0	-0.064	-0.035	21.464	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	89	PHE	0	0.049	0.019	22.899	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	90	SER	0	0.018	-0.010	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.049	-0.027	24.925	0.010	0.010	0.000	0.000	0.000	0.000
66	A	92	CYS	0	-0.099	-0.036	20.538	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	93	LEU	0	0.044	0.030	21.654	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	94	ARG	1	0.932	0.978	24.482	0.123	0.123	0.000	0.000	0.000	0.000
69	A	95	SER	0	-0.057	-0.022	23.152	0.011	0.011	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.005	-0.003	24.128	0.003	0.003	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.056	0.019	26.539	0.011	0.011	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.783	0.900	29.514	0.042	0.042	0.000	0.000	0.000	0.000
73	A	99	THR	0	0.013	-0.003	28.010	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.018	0.029	31.455	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	101	ILE	0	-0.041	-0.022	31.888	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	102	ILE	0	0.016	0.009	33.936	0.004	0.004	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.014	-0.023	35.648	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	104	SER	0	-0.010	0.006	36.003	0.001	0.001	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.903	-0.954	37.848	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.973	-0.982	40.694	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.842	-0.910	36.883	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.785	-0.890	34.547	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	109	VAL	0	-0.005	0.011	29.336	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	110	PRO	0	-0.061	-0.007	31.977	0.003	0.003	0.000	0.000	0.000	0.000
85	A	111	VAL	0	0.035	0.016	29.996	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.019	0.004	28.036	0.001	0.001	0.000	0.000	0.000	0.000
87	A	113	VAL	0	0.011	-0.005	29.236	0.001	0.001	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.874	-0.952	26.747	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	115	GLU	-1	-0.773	-0.871	29.570	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	116	SER	0	0.005	-0.003	27.959	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	117	TYR	0	-0.111	-0.072	29.558	0.008	0.008	0.000	0.000	0.000	0.000
92	A	118	SER	0	-0.090	-0.074	29.648	0.005	0.005	0.000	0.000	0.000	0.000
93	A	119	GLY	0	0.063	0.043	32.578	0.005	0.005	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.080	-0.043	29.450	0.009	0.009	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.069	-0.071	25.482	0.008	0.008	0.000	0.000	0.000	0.000
96	A	122	ILE	0	0.049	0.030	28.752	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	VAL	0	-0.035	-0.011	23.940	0.003	0.003	0.000	0.000	0.000	0.000
98	A	124	VAL	0	-0.023	-0.004	26.952	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	PHE	0	-0.008	-0.031	21.338	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	ASP	-1	-0.770	-0.887	25.941	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	127	PRO	0	-0.015	-0.007	24.703	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	128	LEU	0	-0.029	-0.011	23.738	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.730	-0.836	25.631	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	130	GLY	0	0.018	0.010	27.334	0.008	0.008	0.000	0.000	0.000	0.000
105	A	131	SER	0	0.007	-0.009	30.123	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	132	SER	0	-0.068	-0.034	32.288	0.000	0.000	0.000	0.000	0.000	0.000
107	A	133	ASN	0	-0.001	-0.046	31.435	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.059	-0.023	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	135	ASP	-1	-0.866	-0.929	30.802	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.007	0.014	27.115	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	ALA	0	-0.056	-0.012	26.887	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	138	VAL	0	-0.070	-0.044	24.313	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.024	-0.027	22.092	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	140	THR	0	0.023	-0.004	22.120	0.005	0.005	0.000	0.000	0.000	0.000
115	A	141	GLY	0	-0.030	-0.026	21.016	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.017	0.006	20.570	0.000	0.000	0.000	0.000	0.000	0.000
117	A	143	ILE	0	0.005	-0.004	21.304	0.001	0.001	0.000	0.000	0.000	0.000
118	A	144	PHE	0	-0.019	-0.001	17.803	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	145	GLY	0	0.034	0.017	23.394	0.010	0.010	0.000	0.000	0.000	0.000
120	A	146	ILE	0	-0.030	-0.015	21.235	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	147	TYR	0	0.059	0.006	25.567	0.013	0.013	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.018	0.004	28.936	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	149	PRO	0	-0.019	-0.012	30.705	0.005	0.005	0.000	0.000	0.000	0.000
124	A	150	ASN	0	-0.061	-0.043	34.118	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	ASP	-1	-0.902	-0.944	37.616	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.945	-0.971	36.928	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	153	CYS	0	-0.051	-0.020	37.105	0.004	0.004	0.000	0.000	0.000	0.000
128	A	154	LEU	0	-0.031	-0.019	33.776	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	155	PRO	0	-0.024	0.005	37.875	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	164	ASN	0	-0.010	-0.026	33.843	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	THR	0	-0.036	-0.019	36.770	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	166	LEU	0	-0.004	0.023	35.381	0.002	0.002	0.000	0.000	0.000	0.000
133	A	167	GLY	0	0.022	0.010	39.435	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	THR	0	-0.008	-0.028	42.130	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.935	-0.967	43.829	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.803	-0.905	39.397	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	171	GLN	0	-0.060	-0.045	38.941	0.002	0.002	0.000	0.000	0.000	0.000
138	A	172	ARG	1	0.965	0.981	39.630	0.014	0.014	0.000	0.000	0.000	0.000
139	A	174	ILE	0	0.058	0.016	34.542	0.001	0.001	0.000	0.000	0.000	0.000
140	A	175	VAL	0	-0.041	-0.003	36.301	0.002	0.002	0.000	0.000	0.000	0.000
141	A	176	ASN	0	-0.044	-0.028	38.137	0.004	0.004	0.000	0.000	0.000	0.000
142	A	177	VAL	0	0.003	0.025	34.763	0.003	0.003	0.000	0.000	0.000	0.000
143	A	178	CYS	0	-0.070	-0.017	32.534	0.001	0.001	0.000	0.000	0.000	0.000
144	A	179	GLN	0	0.009	0.003	33.995	0.004	0.004	0.000	0.000	0.000	0.000
145	A	180	PRO	0	-0.028	-0.026	31.214	0.003	0.003	0.000	0.000	0.000	0.000
146	A	181	GLY	0	0.018	0.009	31.283	0.004	0.004	0.000	0.000	0.000	0.000
147	A	182	SER	0	-0.103	-0.046	33.591	0.004	0.004	0.000	0.000	0.000	0.000
148	A	183	ASN	0	0.010	-0.002	31.413	0.003	0.003	0.000	0.000	0.000	0.000
149	A	184	LEU	0	0.011	0.025	26.099	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	185	LEU	0	-0.029	-0.013	24.912	0.009	0.009	0.000	0.000	0.000	0.000
151	A	186	ALA	0	-0.041	-0.026	20.639	0.011	0.011	0.000	0.000	0.000	0.000
152	A	187	ALA	0	0.002	0.007	21.188	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	188	GLY	0	0.030	-0.004	18.743	0.012	0.012	0.000	0.000	0.000	0.000
154	A	189	TYR	0	-0.012	-0.026	18.167	0.006	0.006	0.000	0.000	0.000	0.000
155	A	190	CYS	0	-0.039	-0.011	15.608	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	191	MET	0	-0.020	0.009	16.824	0.017	0.017	0.000	0.000	0.000	0.000
157	A	192	TYR	0	-0.006	-0.033	16.550	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	193	SER	0	0.069	0.017	17.393	0.026	0.026	0.000	0.000	0.000	0.000
159	A	194	SER	0	-0.068	-0.026	17.663	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	195	SER	0	-0.006	-0.004	12.085	-0.039	-0.039	0.000	0.000	0.000	0.000
161	A	196	VAL	0	0.022	0.015	12.496	0.026	0.026	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.054	-0.021	11.751	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	198	PHE	0	0.051	0.017	11.758	0.016	0.016	0.000	0.000	0.000	0.000
164	A	199	VAL	0	-0.018	-0.004	12.667	0.020	0.020	0.000	0.000	0.000	0.000
165	A	200	LEU	0	0.010	0.005	14.149	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	201	THR	0	-0.019	-0.020	16.228	0.038	0.038	0.000	0.000	0.000	0.000
167	A	202	ILE	0	0.014	-0.006	17.052	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	203	GLY	0	0.072	0.042	20.058	0.003	0.003	0.000	0.000	0.000	0.000
169	A	204	LYS	1	0.867	0.933	19.336	-0.132	-0.132	0.000	0.000	0.000	0.000
170	A	205	GLY	0	0.087	0.054	18.068	0.035	0.035	0.000	0.000	0.000	0.000
171	A	206	VAL	0	-0.032	-0.004	16.530	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	207	PHE	0	-0.043	-0.018	11.111	0.055	0.055	0.000	0.000	0.000	0.000
173	A	208	VAL	0	0.012	0.006	11.525	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	209	PHE	0	0.030	-0.001	7.284	0.051	0.051	0.000	0.000	0.000	0.000
175	A	210	THR	0	0.010	0.007	7.415	0.043	0.043	0.000	0.000	0.000	0.000
176	A	211	LEU	0	-0.039	-0.013	6.829	-0.202	-0.202	0.000	0.000	0.000	0.000
177	A	212	ASP	-1	-0.825	-0.919	4.448	-1.220	-1.045	-0.001	-0.020	-0.154	0.000
178	A	213	PRO	0	-0.049	-0.051	6.550	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	214	LEU	0	-0.059	-0.016	7.326	0.067	0.067	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.027	-0.014	4.328	-0.049	0.079	-0.001	-0.007	-0.120	0.000
181	A	216	GLY	0	0.015	0.034	7.477	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	217	GLU	-1	-0.790	-0.897	5.299	-0.974	-0.974	0.000	0.000	0.000	0.000
183	A	218	PHE	0	-0.025	0.001	5.752	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	219	VAL	0	0.004	-0.008	2.167	-0.125	-1.748	5.480	-0.703	-3.154	-0.007
185	A	220	LEU	0	-0.012	-0.001	4.304	0.193	0.346	-0.001	-0.010	-0.142	0.000
186	A	221	THR	0	-0.020	-0.013	5.072	0.183	0.305	-0.001	-0.004	-0.117	0.000
187	A	222	GLN	0	-0.029	-0.022	7.577	0.050	0.050	0.000	0.000	0.000	0.000
188	A	223	GLU	-1	-0.902	-0.945	9.167	0.965	0.965	0.000	0.000	0.000	0.000
189	A	224	ASN	0	-0.052	-0.027	11.802	-0.056	-0.056	0.000	0.000	0.000	0.000
190	A	225	LEU	0	-0.005	0.013	15.334	0.003	0.003	0.000	0.000	0.000	0.000
191	A	226	GLN	0	-0.044	-0.032	16.670	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	227	ILE	0	-0.036	0.013	20.232	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	228	PRO	0	-0.012	-0.007	22.293	0.002	0.002	0.000	0.000	0.000	0.000
194	A	229	LYS	1	0.909	0.948	25.046	-0.117	-0.117	0.000	0.000	0.000	0.000
195	A	230	SER	0	-0.012	-0.030	28.426	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	231	GLY	0	0.011	0.000	28.533	0.007	0.007	0.000	0.000	0.000	0.000
197	A	232	LYS	1	0.835	0.934	29.857	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	233	ILE	0	-0.027	-0.025	27.453	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	234	TYR	0	-0.047	-0.031	31.542	0.003	0.003	0.000	0.000	0.000	0.000
200	A	235	SER	0	-0.041	-0.050	30.295	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	236	PHE	0	0.072	0.029	32.356	0.000	0.000	0.000	0.000	0.000	0.000
202	A	237	ASN	0	0.065	0.042	35.524	0.000	0.000	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.804	-0.912	37.260	0.007	0.007	0.000	0.000	0.000	0.000
204	A	239	GLY	0	-0.001	0.022	39.960	0.001	0.001	0.000	0.000	0.000	0.000
205	A	240	ASN	0	-0.024	-0.022	41.280	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	241	TYR	0	-0.009	-0.031	43.325	0.000	0.000	0.000	0.000	0.000	0.000
207	A	242	LYS	1	0.923	0.945	44.695	0.003	0.003	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.063	-0.022	45.083	0.000	0.000	0.000	0.000	0.000	0.000
209	A	244	TRP	0	0.050	0.023	39.672	0.001	0.001	0.000	0.000	0.000	0.000
210	A	245	ASP	-1	-0.788	-0.869	46.043	0.006	0.006	0.000	0.000	0.000	0.000
211	A	246	GLU	-1	-0.825	-0.923	47.293	0.006	0.006	0.000	0.000	0.000	0.000
212	A	247	ASN	0	-0.047	-0.011	46.549	0.002	0.002	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.056	0.027	40.239	0.002	0.002	0.000	0.000	0.000	0.000
214	A	249	LYS	1	0.795	0.892	43.724	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	250	LYS	1	0.854	0.917	45.729	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	251	TYR	0	0.036	0.015	36.807	0.001	0.001	0.000	0.000	0.000	0.000
217	A	252	ILE	0	-0.022	-0.019	39.196	0.001	0.001	0.000	0.000	0.000	0.000
218	A	253	ASP	-1	-0.805	-0.884	42.105	0.010	0.010	0.000	0.000	0.000	0.000
219	A	254	ASP	-1	-0.735	-0.826	43.816	0.022	0.022	0.000	0.000	0.000	0.000
220	A	255	LEU	0	-0.072	-0.019	37.078	0.003	0.003	0.000	0.000	0.000	0.000
221	A	256	LYS	1	0.772	0.874	39.874	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	257	GLU	-1	-0.899	-0.941	41.961	0.020	0.020	0.000	0.000	0.000	0.000
223	A	258	PRO	0	-0.094	-0.033	41.611	0.003	0.003	0.000	0.000	0.000	0.000
224	A	259	GLY	0	0.013	0.000	41.189	0.000	0.000	0.000	0.000	0.000	0.000
225	A	260	PRO	0	0.019	0.015	40.514	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	261	SER	0	-0.040	-0.030	38.959	0.001	0.001	0.000	0.000	0.000	0.000
227	A	262	GLY	0	0.021	0.019	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.947	0.964	32.511	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	264	PRO	0	0.045	0.040	38.508	0.004	0.004	0.000	0.000	0.000	0.000
230	A	265	TYR	0	-0.047	-0.048	34.635	0.003	0.003	0.000	0.000	0.000	0.000
231	A	266	SER	0	-0.064	-0.022	31.812	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	267	ALA	0	0.051	0.031	33.286	0.002	0.002	0.000	0.000	0.000	0.000
233	A	268	ARG	1	0.857	0.913	28.413	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	269	TYR	0	0.023	0.022	30.548	0.002	0.002	0.000	0.000	0.000	0.000
235	A	270	ILE	0	-0.036	-0.016	24.714	0.000	0.000	0.000	0.000	0.000	0.000
236	A	271	GLY	0	0.020	0.014	29.063	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	272	SER	0	-0.020	0.007	25.391	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	273	LEU	0	0.037	0.018	26.977	0.005	0.005	0.000	0.000	0.000	0.000
239	A	274	VAL	0	0.025	0.003	21.043	0.008	0.008	0.000	0.000	0.000	0.000
240	A	275	GLY	0	0.032	0.020	22.363	0.005	0.005	0.000	0.000	0.000	0.000
241	A	276	ASP	-1	-0.778	-0.887	23.414	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	277	PHE	0	0.029	0.035	21.996	0.012	0.012	0.000	0.000	0.000	0.000
243	A	278	HIS	0	0.083	0.055	15.892	0.012	0.012	0.000	0.000	0.000	0.000
244	A	279	ARG	1	0.803	0.883	20.856	0.014	0.014	0.000	0.000	0.000	0.000
245	A	280	THR	0	-0.052	-0.039	22.639	0.013	0.013	0.000	0.000	0.000	0.000
246	A	281	LEU	0	-0.019	-0.007	18.913	0.014	0.014	0.000	0.000	0.000	0.000
247	A	282	LEU	0	-0.010	-0.001	16.332	0.019	0.019	0.000	0.000	0.000	0.000
248	A	283	TYR	0	-0.079	-0.051	18.681	0.010	0.010	0.000	0.000	0.000	0.000
249	A	284	GLY	0	0.020	0.034	23.308	0.003	0.003	0.000	0.000	0.000	0.000
250	A	285	GLY	0	-0.032	-0.019	25.948	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	286	ILE	0	-0.080	-0.038	29.446	0.002	0.002	0.000	0.000	0.000	0.000
252	A	287	TYR	0	0.045	0.010	29.168	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	288	GLY	0	0.016	-0.006	31.220	0.003	0.003	0.000	0.000	0.000	0.000
254	A	289	TYR	0	-0.036	-0.013	33.667	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	290	PRO	0	-0.018	0.001	35.905	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	ARG	1	0.857	0.911	39.416	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	292	ASP	-1	-0.839	-0.919	42.437	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	293	LYS	1	0.884	0.928	45.240	0.001	0.001	0.000	0.000	0.000	0.000
259	A	294	LYS	1	0.901	0.952	46.667	0.010	0.010	0.000	0.000	0.000	0.000
260	A	295	SER	0	0.059	0.032	43.018	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	296	LYS	1	0.925	0.953	44.029	0.000	0.000	0.000	0.000	0.000	0.000
262	A	297	ASN	0	-0.004	-0.019	42.057	0.004	0.004	0.000	0.000	0.000	0.000
263	A	298	GLY	0	0.045	0.043	39.375	0.000	0.000	0.000	0.000	0.000	0.000
264	A	299	LYS	1	0.883	0.929	35.148	0.031	0.031	0.000	0.000	0.000	0.000
265	A	300	LEU	0	0.014	0.017	31.364	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	301	ARG	1	0.818	0.875	31.370	0.045	0.045	0.000	0.000	0.000	0.000
267	A	302	LEU	0	-0.023	-0.021	32.914	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	LEU	0	0.017	0.000	32.201	0.002	0.002	0.000	0.000	0.000	0.000
269	A	304	TYR	0	0.041	0.006	30.032	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	305	GLU	-1	-0.729	-0.828	28.339	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	306	CYS	0	-0.058	-0.032	28.188	0.003	0.003	0.000	0.000	0.000	0.000
272	A	307	ALA	0	0.047	0.048	29.604	0.007	0.007	0.000	0.000	0.000	0.000
273	A	308	PRO	0	0.031	0.013	24.699	0.008	0.008	0.000	0.000	0.000	0.000
274	A	309	MET	0	-0.011	-0.003	22.669	0.008	0.008	0.000	0.000	0.000	0.000
275	A	310	SER	0	-0.004	-0.025	25.655	0.011	0.011	0.000	0.000	0.000	0.000
276	A	311	PHE	0	0.022	0.017	23.314	0.011	0.011	0.000	0.000	0.000	0.000
277	A	312	ILE	0	-0.013	-0.005	20.375	0.014	0.014	0.000	0.000	0.000	0.000
278	A	313	VAL	0	-0.002	-0.010	22.706	0.016	0.016	0.000	0.000	0.000	0.000
279	A	314	GLU	-1	-0.827	-0.872	24.857	0.061	0.061	0.000	0.000	0.000	0.000
280	A	315	GLN	0	-0.025	0.004	21.290	0.027	0.027	0.000	0.000	0.000	0.000
281	A	316	ALA	0	-0.015	-0.001	20.831	0.022	0.022	0.000	0.000	0.000	0.000
282	A	317	GLY	0	0.025	0.025	21.846	0.011	0.011	0.000	0.000	0.000	0.000
283	A	318	GLY	0	-0.022	-0.016	25.135	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	319	LYS	1	0.750	0.850	27.280	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	320	GLY	0	0.092	0.032	30.379	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	321	SER	0	-0.049	-0.043	31.412	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	322	ASP	-1	-0.735	-0.867	35.142	0.012	0.012	0.000	0.000	0.000	0.000
288	A	323	GLY	0	-0.051	-0.044	37.740	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	324	HIS	0	-0.123	-0.077	39.830	0.001	0.001	0.000	0.000	0.000	0.000
290	A	325	GLN	0	-0.074	-0.040	39.167	0.003	0.003	0.000	0.000	0.000	0.000
291	A	326	ARG	1	0.783	0.857	30.848	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	327	VAL	0	0.052	0.007	32.716	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	328	LEU	0	-0.051	-0.026	28.970	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.863	-0.904	33.611	0.032	0.032	0.000	0.000	0.000	0.000
295	A	330	ILE	0	-0.089	-0.031	36.733	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	331	GLN	0	0.012	0.006	36.986	0.001	0.001	0.000	0.000	0.000	0.000
297	A	332	PRO	0	-0.034	-0.022	36.434	0.000	0.000	0.000	0.000	0.000	0.000
298	A	333	THR	0	-0.064	-0.029	39.519	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLU	-1	-0.887	-0.956	41.623	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	335	ILE	0	0.022	0.028	35.996	0.001	0.001	0.000	0.000	0.000	0.000
301	A	336	HIS	0	-0.035	-0.014	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	337	GLN	0	0.028	0.028	38.906	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ARG	1	0.763	0.863	37.019	0.024	0.024	0.000	0.000	0.000	0.000
304	A	339	VAL	0	-0.012	-0.016	35.627	0.003	0.003	0.000	0.000	0.000	0.000
305	A	340	PRO	0	-0.058	-0.016	36.805	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	341	LEU	0	-0.004	0.003	30.183	0.002	0.002	0.000	0.000	0.000	0.000
307	A	342	TYR	0	-0.018	-0.006	34.043	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	343	ILE	0	-0.004	-0.003	27.620	0.003	0.003	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.050	0.018	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	345	SER	0	0.002	-0.015	27.441	0.003	0.003	0.000	0.000	0.000	0.000
311	A	346	THR	0	0.001	-0.006	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	347	GLU	-1	-0.834	-0.903	31.235	0.075	0.075	0.000	0.000	0.000	0.000
313	A	348	GLU	-1	-0.825	-0.889	31.661	0.046	0.046	0.000	0.000	0.000	0.000
314	A	349	VAL	0	-0.021	-0.014	31.829	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	350	GLU	-1	-0.814	-0.898	34.611	0.055	0.055	0.000	0.000	0.000	0.000
316	A	351	LYS	1	0.843	0.939	36.918	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	352	VAL	0	-0.022	-0.023	37.049	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.735	-0.838	37.475	0.035	0.035	0.000	0.000	0.000	0.000
319	A	354	LYS	1	0.904	0.955	40.728	-0.039	-0.039	0.000	0.000	0.000	0.000
320	A	355	TYR	0	-0.114	-0.080	42.820	0.000	0.000	0.000	0.000	0.000	0.000
321	A	356	LEU	0	-0.034	-0.001	41.023	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	357	ALA	0	-0.023	0.020	44.946	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ILE)