FMO DATABASE

FMODB ID: 5JN6Z

Calculation Name: 1J1I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J1I

Chain ID: A

ChEMBL ID:

UniProt ID: Q84II3

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3553300.603909
FMO2-HF: Nuclear repulsion	3452342.754303
FMO2-HF: Total energy	-100957.849605
FMO2-MP2: Total energy	-101251.917154

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:15:ALA)

Summations of interaction energy for fragment #1(A:15:ALA)

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.
1.348	3.52	0.54	-1.117	-1.595	0.001

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.017

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	17	VAL	0	-0.039	-0.012	3.807	1.875	3.429	-0.021	-0.846	-0.688	0.001
4	A	18	GLU	-1	-0.764	-0.854	6.556	0.187	0.187	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.834	0.907	9.950	0.039	0.039	0.000	0.000	0.000	0.000
6	A	20	PHE	0	0.018	-0.001	13.054	0.005	0.005	0.000	0.000	0.000	0.000
7	A	21	VAL	0	-0.006	0.003	16.792	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	22	ASN	0	0.007	0.007	19.692	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.011	0.001	21.972	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.010	0.005	23.946	0.002	0.002	0.000	0.000	0.000	0.000
11	A	25	GLY	0	-0.024	-0.007	26.966	0.001	0.001	0.000	0.000	0.000	0.000
12	A	26	VAL	0	-0.056	-0.025	23.260	0.007	0.007	0.000	0.000	0.000	0.000
13	A	27	GLU	-1	-0.833	-0.905	21.344	0.050	0.050	0.000	0.000	0.000	0.000
14	A	28	THR	0	-0.032	-0.025	17.583	0.002	0.002	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.791	0.875	10.558	-0.315	-0.315	0.000	0.000	0.000	0.000
16	A	30	TYR	0	-0.005	-0.022	12.409	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	31	LEU	0	-0.019	-0.002	6.547	0.084	0.084	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.766	-0.871	8.287	-0.361	-0.361	0.000	0.000	0.000	0.000
19	A	33	ALA	0	0.013	-0.001	4.982	-0.268	-0.265	-0.001	-0.019	0.018	0.000
20	A	34	GLY	0	0.052	0.046	6.847	0.259	0.259	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.893	0.934	8.765	0.460	0.460	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.050	0.032	12.418	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.047	0.017	15.716	0.003	0.003	0.000	0.000	0.000	0.000
24	A	38	PRO	0	0.018	0.023	15.408	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.003	-0.001	13.497	0.039	0.039	0.000	0.000	0.000	0.000
26	A	40	ILE	0	0.006	-0.003	13.508	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.031	-0.011	9.974	0.011	0.011	0.000	0.000	0.000	0.000
28	A	42	ILE	0	-0.007	-0.012	14.083	0.022	0.022	0.000	0.000	0.000	0.000
29	A	43	HIS	0	-0.014	0.004	14.738	0.003	0.003	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.094	0.053	16.417	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	45	GLY	0	-0.012	0.003	19.568	0.011	0.011	0.000	0.000	0.000	0.000
32	A	46	GLY	0	0.024	0.000	21.114	0.003	0.003	0.000	0.000	0.000	0.000
33	A	47	ALA	0	0.004	-0.009	21.512	0.006	0.006	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.031	0.000	19.277	0.002	0.002	0.000	0.000	0.000	0.000
35	A	49	ALA	0	-0.088	-0.020	17.075	0.019	0.019	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.751	-0.864	12.121	0.255	0.255	0.000	0.000	0.000	0.000
37	A	51	SER	0	0.015	-0.033	10.783	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.846	-0.885	6.719	0.992	0.992	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.038	-0.033	8.968	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	54	ASN	0	-0.080	-0.048	11.544	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	55	TRP	0	0.045	0.006	9.184	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	56	ARG	1	0.878	0.949	5.339	-0.870	-0.870	0.000	0.000	0.000	0.000
43	A	57	ASN	0	-0.010	-0.020	5.015	-0.159	-0.077	-0.001	-0.001	-0.080	0.000
44	A	58	VAL	0	0.020	0.021	7.255	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	59	ILE	0	0.006	0.001	4.357	-0.163	-0.078	-0.001	-0.010	-0.074	0.000
46	A	60	PRO	0	0.003	-0.004	2.358	-0.655	-0.241	0.565	-0.234	-0.746	0.000
47	A	61	ILE	0	-0.015	-0.005	4.777	0.021	0.055	-0.001	-0.007	-0.025	0.000
48	A	62	LEU	0	0.046	0.023	8.500	0.022	0.022	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.009	-0.005	6.380	0.046	0.046	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.854	0.933	7.210	0.462	0.462	0.000	0.000	0.000	0.000
51	A	65	HIS	0	-0.037	-0.022	10.015	0.067	0.067	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.010	0.012	11.753	0.064	0.064	0.000	0.000	0.000	0.000
53	A	67	ARG	1	0.778	0.894	10.935	0.126	0.126	0.000	0.000	0.000	0.000
54	A	68	VAL	0	0.005	-0.011	8.377	0.095	0.095	0.000	0.000	0.000	0.000
55	A	69	ILE	0	-0.011	-0.016	9.957	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.012	0.010	9.913	0.041	0.041	0.000	0.000	0.000	0.000
57	A	71	MET	0	-0.005	0.011	11.725	0.052	0.052	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.692	-0.809	14.174	0.142	0.142	0.000	0.000	0.000	0.000
59	A	73	MET	0	-0.014	-0.006	16.347	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.019	0.006	19.976	0.015	0.015	0.000	0.000	0.000	0.000
61	A	75	GLY	0	-0.016	-0.010	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	76	PHE	0	-0.030	-0.020	18.879	0.004	0.004	0.000	0.000	0.000	0.000
63	A	77	GLY	0	0.049	0.015	16.342	0.002	0.002	0.000	0.000	0.000	0.000
64	A	78	LYS	1	0.786	0.889	12.041	-0.445	-0.445	0.000	0.000	0.000	0.000
65	A	79	THR	0	-0.029	-0.002	17.323	0.000	0.000	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.019	-0.002	19.389	0.005	0.005	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.849	0.906	20.166	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	82	PRO	0	0.005	0.014	25.608	0.001	0.001	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.858	-0.913	29.023	0.038	0.038	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.063	-0.036	28.940	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	85	GLU	-1	-0.867	-0.933	32.496	0.015	0.015	0.000	0.000	0.000	0.000
72	A	86	TYR	0	-0.063	-0.058	26.081	0.000	0.000	0.000	0.000	0.000	0.000
73	A	87	THR	0	0.013	-0.008	30.537	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	GLN	0	0.063	0.015	26.252	0.006	0.006	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.823	-0.892	29.190	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.904	0.957	29.017	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.895	0.950	24.607	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	92	ILE	0	0.003	0.015	25.195	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.933	0.965	26.620	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	94	HIS	0	-0.005	-0.005	20.319	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.041	0.024	20.086	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	96	HIS	1	0.865	0.919	23.001	0.021	0.021	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.853	-0.933	25.374	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	98	PHE	0	0.025	0.001	15.882	0.000	0.000	0.000	0.000	0.000	0.000
85	A	99	ILE	0	-0.022	-0.017	20.863	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.874	0.936	22.043	0.038	0.038	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.007	0.006	22.448	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	102	MET	0	-0.040	0.005	15.285	0.008	0.008	0.000	0.000	0.000	0.000
89	A	103	ASN	0	-0.001	0.004	17.505	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	104	PHE	0	-0.009	-0.017	16.487	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.897	-0.944	21.259	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.017	-0.016	22.972	0.011	0.011	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.804	0.922	23.778	0.075	0.075	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.001	0.005	19.016	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	109	SER	0	-0.008	-0.003	17.951	0.023	0.023	0.000	0.000	0.000	0.000
96	A	110	ILE	0	-0.017	-0.002	18.106	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.034	0.016	15.283	0.008	0.008	0.000	0.000	0.000	0.000
98	A	112	GLY	0	0.025	0.018	16.767	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	113	ASN	0	0.036	-0.010	17.766	0.011	0.011	0.000	0.000	0.000	0.000
100	A	114	SER	0	0.040	0.019	19.490	0.011	0.011	0.000	0.000	0.000	0.000
101	A	115	MET	0	-0.019	-0.008	22.802	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.063	0.020	19.843	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	GLY	0	-0.019	-0.003	20.904	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	118	ALA	0	0.038	0.022	22.476	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	119	THR	0	-0.016	-0.005	22.844	0.002	0.002	0.000	0.000	0.000	0.000
106	A	120	GLY	0	0.035	0.021	22.496	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.010	0.009	23.295	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.037	0.007	26.544	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.006	-0.004	24.614	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	SER	0	-0.030	-0.024	25.355	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.037	0.001	27.667	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.066	-0.038	30.782	0.002	0.002	0.000	0.000	0.000	0.000
113	A	127	HIS	0	-0.044	-0.026	28.333	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	SER	0	0.078	0.052	28.323	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.872	-0.951	28.630	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	130	LEU	0	-0.059	-0.036	25.207	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	131	VAL	0	-0.016	-0.005	23.108	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	132	ASN	0	-0.067	-0.021	22.055	0.012	0.012	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.019	-0.004	21.503	0.003	0.003	0.000	0.000	0.000	0.000
120	A	134	LEU	0	0.002	0.011	21.957	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	135	VAL	0	-0.012	0.000	18.610	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.025	-0.004	20.618	0.002	0.002	0.000	0.000	0.000	0.000
123	A	137	MET	0	-0.007	0.033	16.114	0.006	0.006	0.000	0.000	0.000	0.000
124	A	138	GLY	0	0.101	0.048	21.259	0.006	0.006	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.089	-0.048	23.735	0.005	0.005	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.021	0.023	24.613	0.002	0.002	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.053	0.005	27.297	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.015	0.001	30.216	0.001	0.001	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.006	-0.005	32.552	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.105	-0.049	33.517	0.001	0.001	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.878	-0.922	35.806	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	156	TYR	0	0.004	0.007	24.429	0.001	0.001	0.000	0.000	0.000	0.000
133	A	157	ASP	-1	-0.842	-0.912	29.107	0.056	0.056	0.000	0.000	0.000	0.000
134	A	158	PHE	0	-0.040	-0.041	25.640	0.001	0.001	0.000	0.000	0.000	0.000
135	A	159	THR	0	0.028	0.011	27.630	0.006	0.006	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.836	0.887	20.174	-0.119	-0.119	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.845	-0.944	24.563	0.064	0.064	0.000	0.000	0.000	0.000
138	A	162	GLY	0	0.014	0.019	27.131	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	163	MET	0	-0.056	-0.022	20.622	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.002	-0.005	22.746	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	HIS	0	-0.033	-0.024	24.003	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	166	LEU	0	-0.018	0.009	22.517	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.022	-0.008	19.436	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	168	LYS	1	0.927	0.983	22.336	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	169	ALA	0	-0.014	0.009	24.732	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	170	LEU	0	-0.038	-0.018	22.986	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.070	-0.036	19.904	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	172	ASN	0	-0.015	-0.024	21.430	0.002	0.002	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.880	-0.957	24.277	0.013	0.013	0.000	0.000	0.000	0.000
150	A	174	GLY	0	-0.037	-0.005	24.520	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	PHE	0	-0.057	-0.022	16.465	0.004	0.004	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.950	0.980	18.595	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	177	ILE	0	-0.017	-0.016	18.696	0.007	0.007	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.809	-0.922	13.811	0.183	0.183	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.806	-0.887	16.624	0.125	0.125	0.000	0.000	0.000	0.000
156	A	180	ALA	0	-0.037	-0.008	13.201	0.009	0.009	0.000	0.000	0.000	0.000
157	A	181	MET	0	0.005	0.007	13.391	0.025	0.025	0.000	0.000	0.000	0.000
158	A	182	ILE	0	0.015	0.003	14.319	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	183	ASN	0	0.013	0.003	16.810	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	184	SER	0	0.007	0.026	12.847	0.021	0.021	0.000	0.000	0.000	0.000
161	A	185	ARG	1	0.936	0.974	15.089	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	186	TYR	0	-0.003	-0.020	16.916	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.012	-0.017	17.240	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	188	TYR	0	-0.003	-0.002	12.017	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	189	ALA	0	-0.020	-0.014	18.629	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.076	-0.046	21.768	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.809	-0.868	21.422	0.119	0.119	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.911	-0.956	23.319	0.078	0.078	0.000	0.000	0.000	0.000
169	A	193	ALA	0	-0.014	0.001	24.405	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	194	THR	0	-0.017	-0.055	20.411	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.896	0.968	23.503	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	196	LYS	1	0.904	0.949	26.102	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.007	0.008	25.106	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	198	TYR	0	0.026	0.015	24.320	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	199	VAL	0	-0.015	-0.014	26.405	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	200	ALA	0	0.022	0.016	30.013	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	201	THR	0	-0.039	-0.030	25.936	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	202	MET	0	-0.035	-0.028	28.030	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	203	GLN	0	-0.100	-0.041	30.441	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	TRP	0	0.107	0.054	32.065	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	205	ILE	0	0.018	-0.002	28.404	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	206	ARG	1	0.925	0.964	32.982	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	207	GLU	-1	-0.923	-0.960	35.465	0.017	0.017	0.000	0.000	0.000	0.000
184	A	208	GLN	0	-0.055	-0.010	35.343	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	209	GLY	0	-0.029	-0.002	37.321	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	210	GLY	0	-0.011	-0.009	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	211	LEU	0	-0.064	-0.033	27.388	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	PHE	0	-0.065	-0.033	31.125	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	213	TYR	0	-0.022	-0.044	28.154	0.002	0.002	0.000	0.000	0.000	0.000
190	A	214	ASP	-1	-0.811	-0.900	34.367	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.030	-0.012	36.203	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.804	-0.903	36.860	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	217	PHE	0	-0.064	-0.023	31.078	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	218	ILE	0	0.023	0.000	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	219	ARG	1	0.860	0.938	33.111	0.020	0.020	0.000	0.000	0.000	0.000
196	A	220	LYS	1	0.817	0.910	35.045	0.022	0.022	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.032	-0.007	28.550	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	222	GLN	0	0.007	-0.005	31.562	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.062	0.003	25.724	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	224	PRO	0	0.043	0.046	25.740	0.001	0.001	0.000	0.000	0.000	0.000
201	A	225	THR	0	-0.045	-0.054	25.031	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	226	LEU	0	-0.016	0.006	20.725	0.002	0.002	0.000	0.000	0.000	0.000
203	A	227	VAL	0	0.011	0.007	23.251	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.034	-0.029	19.859	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLN	0	-0.035	-0.035	22.932	0.002	0.002	0.000	0.000	0.000	0.000
206	A	230	GLY	0	0.022	0.027	24.273	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	LYS	1	0.934	0.939	24.743	0.028	0.028	0.000	0.000	0.000	0.000
208	A	232	ASP	-1	-0.844	-0.924	27.028	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.789	-0.874	25.499	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.904	0.959	27.181	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	235	VAL	0	-0.065	-0.015	26.149	0.002	0.002	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.049	-0.031	26.901	0.000	0.000	0.000	0.000	0.000	0.000
213	A	237	PRO	0	0.083	0.053	28.579	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	238	VAL	0	0.039	0.030	29.159	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	GLU	-1	-0.870	-0.955	30.724	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	240	THR	0	-0.048	-0.045	30.069	0.000	0.000	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.003	-0.003	28.288	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	242	TYR	0	-0.002	-0.003	30.009	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.970	1.001	33.330	0.016	0.016	0.000	0.000	0.000	0.000
220	A	244	PHE	0	-0.003	-0.024	28.497	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.048	-0.028	29.079	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	ASP	-1	-0.965	-0.956	32.397	-0.026	-0.026	0.000	0.000	0.000	0.000
223	A	247	LEU	0	-0.092	-0.047	34.055	0.001	0.001	0.000	0.000	0.000	0.000
224	A	248	ILE	0	-0.041	-0.031	29.092	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.897	-0.934	32.897	-0.041	-0.041	0.000	0.000	0.000	0.000
226	A	250	ASP	-1	-0.843	-0.923	30.257	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	251	SER	0	-0.039	-0.046	28.616	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	252	TRP	0	-0.015	0.000	26.273	0.000	0.000	0.000	0.000	0.000	0.000
229	A	253	GLY	0	0.023	0.006	27.027	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	TYR	0	-0.126	-0.089	20.736	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	255	ILE	0	-0.008	-0.009	24.514	0.002	0.002	0.000	0.000	0.000	0.000
232	A	256	ILE	0	0.023	0.012	20.218	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	257	PRO	0	-0.051	-0.027	24.534	0.005	0.005	0.000	0.000	0.000	0.000
234	A	258	HIS	0	0.041	0.020	24.595	0.000	0.000	0.000	0.000	0.000	0.000
235	A	259	CYS	0	-0.078	-0.018	21.606	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	GLY	0	0.021	0.017	22.574	0.000	0.000	0.000	0.000	0.000	0.000
237	A	261	HIS	0	-0.068	-0.057	22.981	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	262	TRP	0	-0.027	-0.029	17.500	0.005	0.005	0.000	0.000	0.000	0.000
239	A	263	ALA	0	0.129	0.050	17.714	0.001	0.001	0.000	0.000	0.000	0.000
240	A	264	MET	0	-0.065	-0.008	13.144	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	265	ILE	0	-0.037	-0.025	12.894	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	266	GLU	-1	-0.774	-0.877	14.486	0.005	0.005	0.000	0.000	0.000	0.000
243	A	267	HIS	0	-0.012	-0.014	16.364	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	PRO	0	-0.010	0.004	10.842	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	269	GLU	-1	-0.892	-0.968	11.498	-0.202	-0.202	0.000	0.000	0.000	0.000
246	A	270	ASP	-1	-0.836	-0.890	13.591	-0.093	-0.093	0.000	0.000	0.000	0.000
247	A	271	PHE	0	0.071	0.021	13.555	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	272	ALA	0	-0.001	-0.005	11.476	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	273	ASN	0	-0.016	-0.021	13.403	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	274	ALA	0	0.014	0.026	15.981	0.000	0.000	0.000	0.000	0.000	0.000
251	A	275	THR	0	-0.030	-0.029	15.079	0.007	0.007	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.038	-0.018	12.708	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	277	SER	0	-0.014	0.004	16.544	0.007	0.007	0.000	0.000	0.000	0.000
254	A	278	PHE	0	0.024	0.019	20.085	0.005	0.005	0.000	0.000	0.000	0.000
255	A	279	LEU	0	-0.029	-0.034	16.106	0.005	0.005	0.000	0.000	0.000	0.000
256	A	280	SER	0	-0.098	-0.041	19.981	0.005	0.005	0.000	0.000	0.000	0.000
257	A	281	LEU	0	0.011	0.012	21.235	0.008	0.008	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.852	0.953	23.067	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)