FMO DATABASE

FMODB ID: R9RN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4909247.869997
FMO2-HF: Nuclear repulsion	4784167.600225
FMO2-HF: Total energy	-125080.269772
FMO2-MP2: Total energy	-125445.054814

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.
-2.513	0.053999999999999	2.665	-1.172	-4.057	-0.003

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 : -0.023 / q_NPA : -0.022

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	0.016	0.008	3.437	-1.446	0.234	0.004	-0.605	-1.079	0.002
4	A	21	LEU	0	0.049	0.020	5.228	0.407	0.456	-0.001	-0.004	-0.043	0.000
5	A	22	THR	0	-0.006	-0.021	8.783	0.201	0.201	0.000	0.000	0.000	0.000
6	A	23	SER	0	-0.040	-0.029	6.735	0.081	0.081	0.000	0.000	0.000	0.000
7	A	24	TRP	0	0.004	0.000	8.564	0.121	0.121	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.023	0.009	10.208	0.089	0.089	0.000	0.000	0.000	0.000
9	A	26	LEU	0	0.035	0.021	12.162	0.046	0.046	0.000	0.000	0.000	0.000
10	A	27	GLN	0	-0.021	-0.013	7.978	0.172	0.172	0.000	0.000	0.000	0.000
11	A	28	GLN	0	-0.012	0.000	12.353	0.078	0.078	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.932	-0.955	16.160	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	30	GLN	0	0.023	0.010	15.137	0.037	0.037	0.000	0.000	0.000	0.000
14	A	31	LYS	1	0.761	0.873	13.359	-0.409	-0.409	0.000	0.000	0.000	0.000
15	A	32	GLY	0	-0.001	0.004	19.431	0.005	0.005	0.000	0.000	0.000	0.000
16	A	33	ILE	0	-0.118	-0.059	17.696	0.003	0.003	0.000	0.000	0.000	0.000
17	A	34	ILE	0	0.005	0.008	17.317	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	35	ASP	-1	-0.721	-0.843	21.568	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	36	ALA	0	0.040	0.028	20.914	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	37	GLU	-1	-0.818	-0.862	21.414	-0.058	-0.058	0.000	0.000	0.000	0.000
21	A	38	LEU	0	0.034	0.015	21.114	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.037	-0.040	16.366	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	40	ILE	0	-0.026	-0.015	17.612	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	41	VAL	0	0.040	0.041	19.477	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	42	LEU	0	0.012	-0.002	16.777	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	43	SER	0	-0.035	-0.009	14.964	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	44	SER	0	0.003	-0.006	15.966	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	45	ILE	0	0.022	0.011	18.806	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	46	SER	0	-0.068	-0.039	13.628	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	47	MET	0	0.006	-0.007	14.556	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	48	ALA	0	0.043	0.016	16.664	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	49	CYS	0	0.008	-0.003	16.446	0.008	0.008	0.000	0.000	0.000	0.000
33	A	50	LYS	1	0.816	0.900	10.276	0.620	0.620	0.000	0.000	0.000	0.000
34	A	51	GLN	0	-0.063	-0.038	15.392	0.014	0.014	0.000	0.000	0.000	0.000
35	A	52	ILE	0	0.017	0.011	18.771	0.009	0.009	0.000	0.000	0.000	0.000
36	A	53	ALA	0	0.024	0.018	16.099	0.012	0.012	0.000	0.000	0.000	0.000
37	A	54	SER	0	-0.031	-0.008	17.603	0.015	0.015	0.000	0.000	0.000	0.000
38	A	55	LEU	0	-0.027	-0.022	18.936	0.013	0.013	0.000	0.000	0.000	0.000
39	A	56	VAL	0	0.022	0.012	20.908	0.011	0.011	0.000	0.000	0.000	0.000
40	A	57	GLN	0	-0.045	-0.026	15.135	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	58	ARG	1	0.913	0.960	20.927	0.158	0.158	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.049	0.045	23.573	0.007	0.007	0.000	0.000	0.000	0.000
43	A	60	ASN	0	0.016	-0.010	26.547	0.008	0.008	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.018	-0.009	24.462	0.004	0.004	0.000	0.000	0.000	0.000
45	A	62	SER	0	-0.017	-0.018	26.522	0.001	0.001	0.000	0.000	0.000	0.000
46	A	63	ASN	0	0.014	0.008	29.074	0.001	0.001	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.058	-0.010	30.983	0.006	0.006	0.000	0.000	0.000	0.000
48	A	65	THR	0	-0.055	-0.028	32.110	0.002	0.002	0.000	0.000	0.000	0.000
49	A	66	GLY	0	-0.046	-0.017	33.325	0.000	0.000	0.000	0.000	0.000	0.000
50	A	76	GLU	-1	-0.913	-0.977	36.149	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	77	ASP	-1	-0.895	-0.927	31.505	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	78	GLN	0	0.009	0.001	26.994	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	79	LYS	1	0.795	0.907	30.872	0.043	0.043	0.000	0.000	0.000	0.000
54	A	80	LYS	1	0.949	0.968	32.178	0.076	0.076	0.000	0.000	0.000	0.000
55	A	81	LEU	0	-0.010	-0.006	25.302	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	82	ASP	-1	-0.731	-0.870	27.864	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	83	VAL	0	-0.027	-0.011	29.231	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	84	ILE	0	0.024	0.012	26.567	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	85	SER	0	-0.018	-0.022	24.971	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	86	ASN	0	0.036	0.003	25.536	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	87	GLU	-1	-0.951	-0.962	28.231	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	88	VAL	0	-0.047	-0.021	21.886	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	89	PHE	0	0.052	0.023	23.528	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	90	SER	0	0.002	-0.009	24.776	0.001	0.001	0.000	0.000	0.000	0.000
65	A	91	ASN	0	-0.053	-0.024	25.517	0.010	0.010	0.000	0.000	0.000	0.000
66	A	92	CYS	0	-0.103	-0.031	21.040	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	93	LEU	0	0.059	0.026	22.141	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	94	ARG	1	0.909	0.976	24.584	0.107	0.107	0.000	0.000	0.000	0.000
69	A	95	SER	0	-0.042	-0.018	22.847	0.012	0.012	0.000	0.000	0.000	0.000
70	A	96	SER	0	-0.022	-0.012	24.103	0.003	0.003	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.072	0.040	26.517	0.010	0.010	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.709	0.883	29.618	0.029	0.029	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.015	-0.032	28.488	0.002	0.002	0.000	0.000	0.000	0.000
74	A	100	GLY	0	0.031	0.018	31.863	0.001	0.001	0.000	0.000	0.000	0.000
75	A	101	ILE	0	-0.063	-0.030	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	102	ILE	0	0.025	0.022	34.339	0.003	0.003	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.004	-0.014	36.043	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	104	SER	0	-0.002	0.002	36.476	0.001	0.001	0.000	0.000	0.000	0.000
79	A	105	GLU	-1	-0.888	-0.938	38.315	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	106	GLU	-1	-0.966	-0.981	40.620	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	107	GLU	-1	-0.812	-0.906	37.231	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.769	-0.843	34.839	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	109	VAL	0	-0.015	0.003	29.760	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	110	PRO	0	-0.045	-0.005	32.771	0.004	0.004	0.000	0.000	0.000	0.000
85	A	111	VAL	0	0.030	0.018	30.346	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	112	ALA	0	-0.015	0.008	28.570	0.001	0.001	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.004	-0.015	29.893	0.003	0.003	0.000	0.000	0.000	0.000
88	A	114	GLU	-1	-0.836	-0.923	27.324	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	115	GLU	-1	-0.741	-0.866	29.869	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	116	SER	0	0.008	-0.024	27.875	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	117	TYR	0	-0.116	-0.082	29.334	0.008	0.008	0.000	0.000	0.000	0.000
92	A	118	SER	0	-0.088	-0.064	29.662	0.004	0.004	0.000	0.000	0.000	0.000
93	A	119	GLY	0	0.037	0.026	32.630	0.004	0.004	0.000	0.000	0.000	0.000
94	A	120	ASN	0	-0.061	-0.042	29.377	0.008	0.008	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.084	-0.070	25.594	0.010	0.010	0.000	0.000	0.000	0.000
96	A	122	ILE	0	0.050	0.027	29.377	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	VAL	0	-0.041	0.000	24.347	0.005	0.005	0.000	0.000	0.000	0.000
98	A	124	VAL	0	-0.009	-0.006	27.298	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	125	PHE	0	0.004	-0.018	21.762	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	126	ASP	-1	-0.759	-0.878	26.591	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	127	PRO	0	-0.025	-0.005	25.459	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	128	LEU	0	-0.026	-0.006	23.910	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	129	ASP	-1	-0.719	-0.813	25.571	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	130	GLY	0	0.021	0.005	27.426	0.008	0.008	0.000	0.000	0.000	0.000
105	A	131	SER	0	-0.017	-0.021	29.946	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	132	SER	0	-0.050	-0.038	32.646	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	ASN	0	0.005	-0.046	31.388	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.059	-0.016	31.153	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	135	ASP	-1	-0.862	-0.914	31.232	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.044	0.021	27.238	0.001	0.001	0.000	0.000	0.000	0.000
111	A	137	ALA	0	-0.060	-0.018	26.618	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	138	VAL	0	-0.081	-0.044	24.835	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.034	-0.032	22.237	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	140	THR	0	0.007	-0.004	22.167	0.003	0.003	0.000	0.000	0.000	0.000
115	A	141	GLY	0	-0.006	-0.023	21.284	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.003	0.012	21.081	0.001	0.001	0.000	0.000	0.000	0.000
117	A	143	ILE	0	-0.008	-0.013	21.511	0.003	0.003	0.000	0.000	0.000	0.000
118	A	144	PHE	0	-0.034	-0.014	18.051	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	145	GLY	0	0.029	0.014	23.674	0.013	0.013	0.000	0.000	0.000	0.000
120	A	146	ILE	0	-0.030	-0.011	21.768	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	147	TYR	0	0.053	0.013	26.211	0.013	0.013	0.000	0.000	0.000	0.000
122	A	148	SER	0	-0.029	-0.018	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	149	PRO	0	-0.010	0.011	31.289	0.005	0.005	0.000	0.000	0.000	0.000
124	A	150	ASN	0	-0.048	-0.044	34.747	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	ASP	-1	-0.911	-0.946	38.131	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.880	-0.928	36.744	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	153	CYS	0	-0.067	-0.049	37.243	0.005	0.005	0.000	0.000	0.000	0.000
128	A	154	LEU	0	-0.046	-0.023	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	155	PRO	0	-0.034	-0.009	37.864	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	164	ASN	0	0.012	-0.017	34.263	0.000	0.000	0.000	0.000	0.000	0.000
131	A	165	THR	0	-0.027	-0.009	36.966	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	166	LEU	0	0.009	0.020	35.391	0.001	0.001	0.000	0.000	0.000	0.000
133	A	167	GLY	0	0.026	0.015	39.593	0.001	0.001	0.000	0.000	0.000	0.000
134	A	168	THR	0	-0.012	-0.031	42.379	0.000	0.000	0.000	0.000	0.000	0.000
135	A	169	GLU	-1	-0.927	-0.956	44.295	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	170	GLU	-1	-0.802	-0.902	39.681	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	171	GLN	0	-0.076	-0.049	39.397	0.002	0.002	0.000	0.000	0.000	0.000
138	A	172	ARG	1	0.924	0.963	40.113	0.006	0.006	0.000	0.000	0.000	0.000
139	A	174	ILE	0	0.074	0.018	34.987	0.002	0.002	0.000	0.000	0.000	0.000
140	A	175	VAL	0	-0.050	-0.009	36.861	0.002	0.002	0.000	0.000	0.000	0.000
141	A	176	ASN	0	-0.047	-0.026	38.879	0.004	0.004	0.000	0.000	0.000	0.000
142	A	177	VAL	0	-0.006	0.028	35.507	0.003	0.003	0.000	0.000	0.000	0.000
143	A	178	CYS	0	-0.057	-0.005	32.943	0.001	0.001	0.000	0.000	0.000	0.000
144	A	179	GLN	0	0.020	0.007	34.247	0.004	0.004	0.000	0.000	0.000	0.000
145	A	180	PRO	0	-0.034	-0.032	31.854	0.004	0.004	0.000	0.000	0.000	0.000
146	A	181	GLY	0	0.029	0.023	31.648	0.005	0.005	0.000	0.000	0.000	0.000
147	A	182	SER	0	-0.119	-0.059	33.790	0.004	0.004	0.000	0.000	0.000	0.000
148	A	183	ASN	0	0.012	-0.014	31.709	0.004	0.004	0.000	0.000	0.000	0.000
149	A	184	LEU	0	-0.010	0.010	26.636	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	185	LEU	0	-0.015	0.001	25.441	0.010	0.010	0.000	0.000	0.000	0.000
151	A	186	ALA	0	-0.041	-0.027	21.337	0.013	0.013	0.000	0.000	0.000	0.000
152	A	187	ALA	0	-0.002	0.004	21.800	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	188	GLY	0	0.031	-0.009	19.316	0.016	0.016	0.000	0.000	0.000	0.000
154	A	189	TYR	0	-0.018	-0.029	18.432	0.004	0.004	0.000	0.000	0.000	0.000
155	A	190	CYS	0	-0.049	-0.013	15.789	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	191	MET	0	-0.011	0.021	17.108	0.010	0.010	0.000	0.000	0.000	0.000
157	A	192	TYR	0	0.014	-0.030	16.650	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	193	SER	0	0.048	0.000	17.378	0.026	0.026	0.000	0.000	0.000	0.000
159	A	194	SER	0	-0.039	-0.019	17.778	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	195	SER	0	-0.016	-0.001	12.137	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	196	VAL	0	0.009	0.016	12.744	0.027	0.027	0.000	0.000	0.000	0.000
162	A	197	ILE	0	-0.040	-0.012	11.910	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	198	PHE	0	0.071	0.031	12.171	0.020	0.020	0.000	0.000	0.000	0.000
164	A	199	VAL	0	-0.026	-0.016	13.004	0.034	0.034	0.000	0.000	0.000	0.000
165	A	200	LEU	0	-0.003	0.005	14.748	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	201	THR	0	-0.023	-0.020	16.642	0.040	0.040	0.000	0.000	0.000	0.000
167	A	202	ILE	0	0.030	0.003	17.117	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	203	GLY	0	0.068	0.042	20.437	0.004	0.004	0.000	0.000	0.000	0.000
169	A	204	LYS	1	0.866	0.934	19.604	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	205	GLY	0	0.067	0.043	17.951	0.040	0.040	0.000	0.000	0.000	0.000
171	A	206	VAL	0	-0.022	0.000	16.729	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	207	PHE	0	-0.051	-0.018	11.398	0.060	0.060	0.000	0.000	0.000	0.000
173	A	208	VAL	0	0.033	0.015	11.654	-0.085	-0.085	0.000	0.000	0.000	0.000
174	A	209	PHE	0	0.027	-0.003	7.853	0.112	0.112	0.000	0.000	0.000	0.000
175	A	210	THR	0	0.016	0.009	7.577	0.005	0.005	0.000	0.000	0.000	0.000
176	A	211	LEU	0	-0.060	-0.028	7.203	-0.203	-0.203	0.000	0.000	0.000	0.000
177	A	212	ASP	-1	-0.820	-0.919	4.150	-1.314	-1.091	0.000	-0.049	-0.174	0.000
178	A	213	PRO	0	-0.031	-0.039	6.624	0.001	0.001	0.000	0.000	0.000	0.000
179	A	214	LEU	0	-0.061	-0.018	6.982	0.077	0.077	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.045	-0.024	4.087	-0.134	0.048	0.000	-0.016	-0.166	0.000
181	A	216	GLY	0	0.013	0.032	7.680	0.000	0.000	0.000	0.000	0.000	0.000
182	A	217	GLU	-1	-0.759	-0.862	5.918	-0.891	-0.891	0.000	0.000	0.000	0.000
183	A	218	PHE	0	-0.008	0.002	6.422	-0.071	-0.071	0.000	0.000	0.000	0.000
184	A	219	VAL	0	0.009	0.004	2.269	-1.126	-0.941	2.664	-0.483	-2.365	-0.005
185	A	220	LEU	0	-0.001	-0.002	4.484	0.189	0.330	-0.001	-0.011	-0.128	0.000
186	A	221	THR	0	-0.045	-0.028	5.036	0.255	0.362	-0.001	-0.004	-0.102	0.000
187	A	222	GLN	0	-0.019	-0.011	7.689	0.018	0.018	0.000	0.000	0.000	0.000
188	A	223	GLU	-1	-0.904	-0.951	9.279	1.056	1.056	0.000	0.000	0.000	0.000
189	A	224	ASN	0	-0.050	-0.031	11.814	-0.077	-0.077	0.000	0.000	0.000	0.000
190	A	225	LEU	0	0.005	0.021	15.436	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	226	GLN	0	-0.058	-0.041	16.740	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	227	ILE	0	-0.019	0.017	20.412	0.002	0.002	0.000	0.000	0.000	0.000
193	A	228	PRO	0	-0.020	-0.010	22.511	0.001	0.001	0.000	0.000	0.000	0.000
194	A	229	LYS	1	0.916	0.962	25.421	-0.128	-0.128	0.000	0.000	0.000	0.000
195	A	230	SER	0	-0.013	-0.021	28.737	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	231	GLY	0	0.009	-0.015	28.909	0.008	0.008	0.000	0.000	0.000	0.000
197	A	232	LYS	1	0.824	0.928	30.276	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	233	ILE	0	-0.018	-0.020	27.488	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	234	TYR	0	-0.043	-0.035	31.474	0.003	0.003	0.000	0.000	0.000	0.000
200	A	235	SER	0	-0.021	-0.037	30.433	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	236	PHE	0	0.085	0.034	32.450	0.000	0.000	0.000	0.000	0.000	0.000
202	A	237	ASN	0	0.065	0.037	35.577	0.000	0.000	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.773	-0.884	37.458	0.015	0.015	0.000	0.000	0.000	0.000
204	A	239	GLY	0	-0.009	0.014	40.110	0.000	0.000	0.000	0.000	0.000	0.000
205	A	240	ASN	0	-0.011	-0.016	41.489	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	241	TYR	0	-0.031	-0.047	43.265	0.000	0.000	0.000	0.000	0.000	0.000
207	A	242	LYS	1	0.921	0.942	44.526	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.044	-0.010	44.882	0.000	0.000	0.000	0.000	0.000	0.000
209	A	244	TRP	0	0.058	0.025	39.832	0.001	0.001	0.000	0.000	0.000	0.000
210	A	245	ASP	-1	-0.785	-0.859	46.103	0.013	0.013	0.000	0.000	0.000	0.000
211	A	246	GLU	-1	-0.829	-0.916	47.201	0.012	0.012	0.000	0.000	0.000	0.000
212	A	247	ASN	0	-0.028	-0.010	46.864	0.001	0.001	0.000	0.000	0.000	0.000
213	A	248	LEU	0	0.038	0.028	40.114	0.002	0.002	0.000	0.000	0.000	0.000
214	A	249	LYS	1	0.786	0.888	43.461	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	250	LYS	1	0.855	0.910	45.181	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	251	TYR	0	0.003	-0.003	36.727	0.000	0.000	0.000	0.000	0.000	0.000
217	A	252	ILE	0	-0.002	-0.005	38.805	0.002	0.002	0.000	0.000	0.000	0.000
218	A	253	ASP	-1	-0.776	-0.862	41.648	0.017	0.017	0.000	0.000	0.000	0.000
219	A	254	ASP	-1	-0.761	-0.829	43.633	0.029	0.029	0.000	0.000	0.000	0.000
220	A	255	LEU	0	-0.060	-0.026	36.928	0.004	0.004	0.000	0.000	0.000	0.000
221	A	256	LYS	1	0.736	0.846	39.652	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	257	GLU	-1	-0.863	-0.929	41.927	0.025	0.025	0.000	0.000	0.000	0.000
223	A	258	PRO	0	-0.084	-0.036	41.964	0.003	0.003	0.000	0.000	0.000	0.000
224	A	259	GLY	0	0.039	0.021	41.541	0.000	0.000	0.000	0.000	0.000	0.000
225	A	260	PRO	0	0.016	-0.012	41.226	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	261	SER	0	-0.062	-0.029	38.607	0.000	0.000	0.000	0.000	0.000	0.000
227	A	262	GLY	0	0.026	0.024	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.939	0.969	33.268	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	264	PRO	0	0.022	0.042	38.677	0.004	0.004	0.000	0.000	0.000	0.000
230	A	265	TYR	0	-0.045	-0.053	34.659	0.003	0.003	0.000	0.000	0.000	0.000
231	A	266	SER	0	-0.069	-0.043	31.975	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	267	ALA	0	0.054	0.044	32.895	0.002	0.002	0.000	0.000	0.000	0.000
233	A	268	ARG	1	0.838	0.904	28.936	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	269	TYR	0	-0.001	0.021	30.645	0.002	0.002	0.000	0.000	0.000	0.000
235	A	270	ILE	0	-0.059	-0.025	25.349	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	271	GLY	0	0.005	0.010	29.604	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	272	SER	0	-0.010	-0.011	25.374	0.000	0.000	0.000	0.000	0.000	0.000
238	A	273	LEU	0	0.040	0.025	26.853	0.005	0.005	0.000	0.000	0.000	0.000
239	A	274	VAL	0	0.014	0.001	21.094	0.009	0.009	0.000	0.000	0.000	0.000
240	A	275	GLY	0	0.029	0.019	22.432	0.007	0.007	0.000	0.000	0.000	0.000
241	A	276	ASP	-1	-0.750	-0.872	23.498	0.012	0.012	0.000	0.000	0.000	0.000
242	A	277	PHE	0	0.008	0.015	22.411	0.011	0.011	0.000	0.000	0.000	0.000
243	A	278	HIS	0	0.076	0.056	15.800	0.012	0.012	0.000	0.000	0.000	0.000
244	A	279	ARG	1	0.807	0.886	20.705	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	280	THR	0	-0.065	-0.049	22.561	0.012	0.012	0.000	0.000	0.000	0.000
246	A	281	LEU	0	-0.014	-0.008	19.365	0.012	0.012	0.000	0.000	0.000	0.000
247	A	282	LEU	0	-0.014	0.002	16.150	0.022	0.022	0.000	0.000	0.000	0.000
248	A	283	TYR	0	-0.079	-0.044	18.688	0.010	0.010	0.000	0.000	0.000	0.000
249	A	284	GLY	0	0.018	0.025	23.212	0.001	0.001	0.000	0.000	0.000	0.000
250	A	285	GLY	0	-0.034	-0.019	26.055	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	286	ILE	0	-0.080	-0.037	29.501	0.003	0.003	0.000	0.000	0.000	0.000
252	A	287	TYR	0	0.057	0.010	29.221	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	288	GLY	0	0.019	-0.001	31.231	0.004	0.004	0.000	0.000	0.000	0.000
254	A	289	TYR	0	-0.038	-0.011	33.948	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	290	PRO	0	-0.007	0.011	36.004	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	ARG	1	0.876	0.910	39.520	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	292	ASP	-1	-0.852	-0.933	42.647	0.001	0.001	0.000	0.000	0.000	0.000
258	A	293	LYS	1	0.862	0.936	45.427	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	294	LYS	1	0.883	0.953	46.623	0.002	0.002	0.000	0.000	0.000	0.000
260	A	295	SER	0	0.060	0.023	42.632	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	296	LYS	1	0.927	0.964	44.028	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	297	ASN	0	0.000	-0.014	42.387	0.003	0.003	0.000	0.000	0.000	0.000
263	A	298	GLY	0	0.047	0.031	39.619	0.001	0.001	0.000	0.000	0.000	0.000
264	A	299	LYS	1	0.802	0.882	35.330	0.019	0.019	0.000	0.000	0.000	0.000
265	A	300	LEU	0	0.033	0.024	31.669	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	301	ARG	1	0.793	0.870	31.556	0.029	0.029	0.000	0.000	0.000	0.000
267	A	302	LEU	0	-0.029	-0.016	33.310	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	LEU	0	0.027	0.003	32.613	0.003	0.003	0.000	0.000	0.000	0.000
269	A	304	TYR	0	0.003	0.002	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	305	GLU	-1	-0.727	-0.847	28.516	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	306	CYS	0	-0.062	-0.023	28.649	0.005	0.005	0.000	0.000	0.000	0.000
272	A	307	ALA	0	0.073	0.054	30.207	0.007	0.007	0.000	0.000	0.000	0.000
273	A	308	PRO	0	0.039	0.016	25.224	0.009	0.009	0.000	0.000	0.000	0.000
274	A	309	MET	0	-0.015	-0.008	23.175	0.009	0.009	0.000	0.000	0.000	0.000
275	A	310	SER	0	0.006	-0.021	25.899	0.012	0.012	0.000	0.000	0.000	0.000
276	A	311	PHE	0	0.015	0.015	23.346	0.011	0.011	0.000	0.000	0.000	0.000
277	A	312	ILE	0	0.001	0.002	20.452	0.015	0.015	0.000	0.000	0.000	0.000
278	A	313	VAL	0	-0.013	-0.014	22.592	0.019	0.019	0.000	0.000	0.000	0.000
279	A	314	GLU	-1	-0.832	-0.882	24.861	0.078	0.078	0.000	0.000	0.000	0.000
280	A	315	GLN	0	-0.018	0.002	21.328	0.028	0.028	0.000	0.000	0.000	0.000
281	A	316	ALA	0	-0.014	0.002	20.999	0.025	0.025	0.000	0.000	0.000	0.000
282	A	317	GLY	0	0.036	0.026	21.995	0.008	0.008	0.000	0.000	0.000	0.000
283	A	318	GLY	0	-0.024	-0.017	25.319	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	319	LYS	1	0.726	0.830	27.286	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	320	GLY	0	0.076	0.024	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	321	SER	0	-0.045	-0.042	31.600	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	322	ASP	-1	-0.734	-0.864	35.398	0.023	0.023	0.000	0.000	0.000	0.000
288	A	323	GLY	0	-0.041	-0.043	38.194	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	324	HIS	0	-0.122	-0.085	40.118	0.000	0.000	0.000	0.000	0.000	0.000
290	A	325	GLN	0	-0.069	-0.037	39.312	0.003	0.003	0.000	0.000	0.000	0.000
291	A	326	ARG	1	0.793	0.861	30.734	-0.057	-0.057	0.000	0.000	0.000	0.000
292	A	327	VAL	0	0.028	0.003	32.938	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	328	LEU	0	-0.038	-0.018	28.988	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	329	ASP	-1	-0.857	-0.905	33.654	0.044	0.044	0.000	0.000	0.000	0.000
295	A	330	ILE	0	-0.093	-0.034	36.932	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	331	GLN	0	0.017	0.003	37.391	0.001	0.001	0.000	0.000	0.000	0.000
297	A	332	PRO	0	-0.031	-0.018	36.673	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	333	THR	0	-0.065	-0.038	39.727	0.000	0.000	0.000	0.000	0.000	0.000
299	A	334	GLU	-1	-0.847	-0.932	41.719	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	335	ILE	0	0.006	0.002	36.207	0.002	0.002	0.000	0.000	0.000	0.000
301	A	336	HIS	0	-0.002	0.001	37.290	0.001	0.001	0.000	0.000	0.000	0.000
302	A	337	GLN	0	0.009	0.018	38.822	0.000	0.000	0.000	0.000	0.000	0.000
303	A	338	ARG	1	0.747	0.856	37.247	0.015	0.015	0.000	0.000	0.000	0.000
304	A	339	VAL	0	-0.014	-0.016	35.939	0.002	0.002	0.000	0.000	0.000	0.000
305	A	340	PRO	0	-0.066	-0.025	37.214	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	341	LEU	0	-0.002	0.004	30.468	0.002	0.002	0.000	0.000	0.000	0.000
307	A	342	TYR	0	-0.029	-0.018	34.279	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	343	ILE	0	-0.010	-0.006	27.863	0.003	0.003	0.000	0.000	0.000	0.000
309	A	344	GLY	0	0.040	0.019	27.491	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	345	SER	0	0.010	-0.011	27.788	0.004	0.004	0.000	0.000	0.000	0.000
311	A	346	THR	0	-0.013	-0.005	29.094	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	347	GLU	-1	-0.822	-0.899	31.361	0.085	0.085	0.000	0.000	0.000	0.000
313	A	348	GLU	-1	-0.789	-0.872	32.052	0.056	0.056	0.000	0.000	0.000	0.000
314	A	349	VAL	0	-0.024	-0.001	31.925	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	350	GLU	-1	-0.798	-0.889	34.784	0.064	0.064	0.000	0.000	0.000	0.000
316	A	351	LYS	1	0.808	0.920	37.031	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	352	VAL	0	-0.014	-0.014	37.018	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	353	GLU	-1	-0.719	-0.832	37.480	0.046	0.046	0.000	0.000	0.000	0.000
319	A	354	LYS	1	0.897	0.947	40.658	-0.046	-0.046	0.000	0.000	0.000	0.000
320	A	355	TYR	0	-0.117	-0.081	42.674	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	356	LEU	0	-0.028	0.005	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	357	ALA	0	-0.046	0.009	44.878	-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)