FMO DATABASE

FMODB ID: 4JLZN

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	OptH
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	-3551300.900235
FMO2-HF: Nuclear repulsion	3450343.910837
FMO2-HF: Total energy	-100956.989398
FMO2-MP2: Total energy	-101251.047792

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.
1.11	3.322	0.509	-1.131	-1.589	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 : -0.016

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	-0.029	-0.007	3.807	1.888	3.460	-0.022	-0.864	-0.686	0.002
4	A	18	GLU	-1	-0.779	-0.866	6.602	0.188	0.188	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.904	0.952	9.709	-0.094	-0.094	0.000	0.000	0.000	0.000
6	A	20	PHE	0	0.004	-0.002	13.099	0.003	0.003	0.000	0.000	0.000	0.000
7	A	21	VAL	0	0.000	0.008	16.819	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	22	ASN	0	0.073	0.052	19.737	0.001	0.001	0.000	0.000	0.000	0.000
9	A	23	ALA	0	0.001	-0.011	21.970	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.001	0.001	23.913	0.002	0.002	0.000	0.000	0.000	0.000
11	A	25	GLY	0	-0.034	-0.016	26.886	0.000	0.000	0.000	0.000	0.000	0.000
12	A	26	VAL	0	-0.046	-0.020	23.180	0.007	0.007	0.000	0.000	0.000	0.000
13	A	27	GLU	-1	-0.854	-0.918	21.254	0.059	0.059	0.000	0.000	0.000	0.000
14	A	28	THR	0	-0.031	-0.029	17.511	0.002	0.002	0.000	0.000	0.000	0.000
15	A	29	ARG	1	0.819	0.914	10.507	-0.351	-0.351	0.000	0.000	0.000	0.000
16	A	30	TYR	0	-0.008	-0.016	12.401	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	31	LEU	0	-0.024	-0.006	7.082	0.091	0.091	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.820	-0.902	8.310	-0.389	-0.389	0.000	0.000	0.000	0.000
19	A	33	ALA	0	-0.004	-0.010	4.930	-0.257	-0.247	-0.001	-0.021	0.012	0.000
20	A	34	GLY	0	0.051	0.047	6.847	0.247	0.247	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.895	0.933	8.750	0.478	0.478	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.045	0.031	12.405	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.049	0.021	15.701	0.003	0.003	0.000	0.000	0.000	0.000
24	A	38	PRO	0	0.011	0.019	15.344	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.015	0.006	13.382	0.039	0.039	0.000	0.000	0.000	0.000
26	A	40	ILE	0	0.022	0.003	13.451	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	41	LEU	0	-0.042	-0.018	9.916	0.009	0.009	0.000	0.000	0.000	0.000
28	A	42	ILE	0	-0.014	-0.008	14.043	0.024	0.024	0.000	0.000	0.000	0.000
29	A	43	HIS	0	-0.003	0.009	14.711	0.002	0.002	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.089	0.044	16.403	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	45	GLY	0	-0.015	0.002	19.530	0.012	0.012	0.000	0.000	0.000	0.000
32	A	46	GLY	0	-0.011	-0.016	21.081	0.002	0.002	0.000	0.000	0.000	0.000
33	A	47	ALA	0	0.013	-0.003	21.487	0.006	0.006	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.029	-0.003	19.270	0.002	0.002	0.000	0.000	0.000	0.000
35	A	49	ALA	0	-0.083	-0.018	17.043	0.019	0.019	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.746	-0.874	12.114	0.258	0.258	0.000	0.000	0.000	0.000
37	A	51	SER	0	-0.010	-0.040	10.786	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.927	-0.952	7.017	0.918	0.918	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.050	-0.045	8.941	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	54	ASN	0	-0.045	-0.029	11.524	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	55	TRP	0	0.046	0.011	9.072	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	56	ARG	1	0.957	1.004	5.445	-0.931	-0.931	0.000	0.000	0.000	0.000
43	A	57	ASN	0	-0.002	-0.023	5.021	-0.192	-0.108	-0.001	0.000	-0.083	0.000
44	A	58	VAL	0	0.028	0.028	7.261	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	59	ILE	0	-0.002	-0.005	4.525	-0.172	-0.081	-0.001	-0.011	-0.078	0.000
46	A	60	PRO	0	-0.015	-0.009	2.371	-0.660	-0.242	0.535	-0.226	-0.727	-0.001
47	A	61	ILE	0	-0.005	0.002	4.725	0.041	0.078	-0.001	-0.009	-0.027	0.000
48	A	62	LEU	0	0.041	0.017	8.453	0.030	0.030	0.000	0.000	0.000	0.000
49	A	63	ALA	0	-0.009	-0.005	6.351	0.055	0.055	0.000	0.000	0.000	0.000
50	A	64	ARG	1	0.860	0.930	7.175	0.521	0.521	0.000	0.000	0.000	0.000
51	A	65	HIS	0	-0.036	-0.022	10.000	0.067	0.067	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.003	0.013	11.733	0.073	0.073	0.000	0.000	0.000	0.000
53	A	67	ARG	1	0.773	0.888	10.916	0.121	0.121	0.000	0.000	0.000	0.000
54	A	68	VAL	0	0.002	-0.014	8.320	0.094	0.094	0.000	0.000	0.000	0.000
55	A	69	ILE	0	-0.010	-0.013	9.900	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.003	0.009	9.697	0.037	0.037	0.000	0.000	0.000	0.000
57	A	71	MET	0	-0.004	0.013	11.691	0.056	0.056	0.000	0.000	0.000	0.000
58	A	72	ASP	-1	-0.691	-0.824	14.203	0.144	0.144	0.000	0.000	0.000	0.000
59	A	73	MET	0	-0.021	-0.005	16.313	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.015	0.007	19.938	0.015	0.015	0.000	0.000	0.000	0.000
61	A	75	GLY	0	-0.008	-0.015	22.934	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	76	PHE	0	-0.033	-0.015	18.813	0.004	0.004	0.000	0.000	0.000	0.000
63	A	77	GLY	0	0.049	0.015	16.321	0.003	0.003	0.000	0.000	0.000	0.000
64	A	78	LYS	1	0.799	0.895	12.583	-0.441	-0.441	0.000	0.000	0.000	0.000
65	A	79	THR	0	-0.032	-0.013	17.313	0.001	0.001	0.000	0.000	0.000	0.000
66	A	80	ALA	0	-0.012	0.005	19.369	0.004	0.004	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.803	0.891	20.132	-0.120	-0.120	0.000	0.000	0.000	0.000
68	A	82	PRO	0	-0.006	0.010	25.591	0.001	0.001	0.000	0.000	0.000	0.000
69	A	83	ASP	-1	-0.923	-0.961	29.005	0.037	0.037	0.000	0.000	0.000	0.000
70	A	84	ILE	0	-0.044	-0.027	29.040	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	85	GLU	-1	-0.900	-0.944	32.471	0.016	0.016	0.000	0.000	0.000	0.000
72	A	86	TYR	0	-0.051	-0.048	26.108	0.000	0.000	0.000	0.000	0.000	0.000
73	A	87	THR	0	0.064	0.041	30.505	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	GLN	0	0.061	0.014	26.467	0.006	0.006	0.000	0.000	0.000	0.000
75	A	89	ASP	-1	-0.884	-0.941	29.144	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	90	ARG	1	0.896	0.956	28.939	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	91	ARG	1	0.921	0.958	24.382	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	92	ILE	0	-0.002	0.018	25.149	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	93	ARG	1	0.944	0.968	26.584	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	94	HIS	0	-0.013	-0.010	20.226	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	95	LEU	0	0.048	0.030	20.199	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	96	HIS	1	0.864	0.924	22.960	0.019	0.019	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.869	-0.944	25.330	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	98	PHE	0	0.027	-0.001	15.805	0.000	0.000	0.000	0.000	0.000	0.000
85	A	99	ILE	0	-0.018	-0.015	20.769	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.860	0.930	21.995	0.034	0.034	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.003	0.008	22.414	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	102	MET	0	-0.048	0.004	15.500	0.009	0.009	0.000	0.000	0.000	0.000
89	A	103	ASN	0	0.011	0.010	17.376	0.000	0.000	0.000	0.000	0.000	0.000
90	A	104	PHE	0	-0.017	-0.021	16.667	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	105	ASP	-1	-0.890	-0.943	21.259	-0.117	-0.117	0.000	0.000	0.000	0.000
92	A	106	GLY	0	-0.030	-0.024	22.961	0.010	0.010	0.000	0.000	0.000	0.000
93	A	107	LYS	1	0.865	0.952	23.715	0.077	0.077	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.009	0.009	18.971	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	109	SER	0	-0.019	-0.008	17.799	0.022	0.022	0.000	0.000	0.000	0.000
96	A	110	ILE	0	-0.009	0.002	18.050	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	111	VAL	0	0.031	0.014	15.359	0.007	0.007	0.000	0.000	0.000	0.000
98	A	112	GLY	0	0.023	0.016	16.729	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	113	ASN	0	0.027	-0.010	17.696	0.011	0.011	0.000	0.000	0.000	0.000
100	A	114	SER	0	0.038	0.018	19.470	0.011	0.011	0.000	0.000	0.000	0.000
101	A	115	MET	0	-0.020	-0.011	22.788	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	116	GLY	0	0.057	0.012	19.821	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	GLY	0	-0.019	-0.006	20.881	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	118	ALA	0	0.039	0.023	22.446	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	119	THR	0	-0.018	-0.011	22.828	0.002	0.002	0.000	0.000	0.000	0.000
106	A	120	GLY	0	0.040	0.020	22.457	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.005	0.005	23.256	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.032	0.001	26.504	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	VAL	0	0.007	0.000	24.604	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	SER	0	-0.024	-0.018	25.237	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.037	0.003	27.618	0.000	0.000	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.077	-0.047	30.736	0.002	0.002	0.000	0.000	0.000	0.000
113	A	127	HIS	0	-0.027	-0.019	28.212	0.001	0.001	0.000	0.000	0.000	0.000
114	A	128	SER	0	0.077	0.043	28.270	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	129	GLU	-1	-0.913	-0.951	28.572	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	130	LEU	0	-0.049	-0.038	25.096	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	131	VAL	0	-0.023	-0.008	23.076	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	132	ASN	0	-0.068	-0.026	21.834	0.013	0.013	0.000	0.000	0.000	0.000
119	A	133	ALA	0	0.013	-0.012	21.452	0.003	0.003	0.000	0.000	0.000	0.000
120	A	134	LEU	0	0.005	0.015	21.896	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	135	VAL	0	-0.015	0.002	18.510	0.001	0.001	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.024	-0.010	20.578	0.003	0.003	0.000	0.000	0.000	0.000
123	A	137	MET	0	-0.016	0.036	16.027	0.005	0.005	0.000	0.000	0.000	0.000
124	A	138	GLY	0	0.105	0.050	21.233	0.006	0.006	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.083	-0.050	23.676	0.006	0.006	0.000	0.000	0.000	0.000
126	A	140	ALA	0	0.016	0.026	24.589	0.003	0.003	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.051	0.005	27.277	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.015	0.000	30.191	0.001	0.001	0.000	0.000	0.000	0.000
129	A	143	VAL	0	-0.008	-0.001	32.533	0.001	0.001	0.000	0.000	0.000	0.000
130	A	144	VAL	0	-0.107	-0.051	33.368	0.001	0.001	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.874	-0.922	35.792	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	156	TYR	0	-0.005	-0.006	24.409	0.001	0.001	0.000	0.000	0.000	0.000
133	A	157	ASP	-1	-0.813	-0.863	29.093	0.056	0.056	0.000	0.000	0.000	0.000
134	A	158	PHE	0	-0.044	-0.042	25.713	0.001	0.001	0.000	0.000	0.000	0.000
135	A	159	THR	0	0.013	-0.014	27.628	0.006	0.006	0.000	0.000	0.000	0.000
136	A	160	ARG	1	0.893	0.928	20.395	-0.118	-0.118	0.000	0.000	0.000	0.000
137	A	161	GLU	-1	-0.897	-0.968	24.567	0.065	0.065	0.000	0.000	0.000	0.000
138	A	162	GLY	0	0.027	0.024	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	163	MET	0	-0.057	-0.022	20.839	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.000	-0.001	22.871	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	HIS	0	0.008	-0.002	23.999	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	166	LEU	0	-0.028	0.004	22.449	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.026	-0.007	19.402	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	168	LYS	1	0.937	0.982	22.318	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	169	ALA	0	-0.023	0.006	24.715	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	170	LEU	0	-0.048	-0.022	22.793	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	171	THR	0	-0.074	-0.038	20.106	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	172	ASN	0	0.014	0.000	21.395	0.003	0.003	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.902	-0.963	24.296	0.010	0.010	0.000	0.000	0.000	0.000
150	A	174	GLY	0	-0.054	-0.020	24.540	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	PHE	0	-0.059	-0.020	16.578	0.004	0.004	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.948	0.976	18.933	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	177	ILE	0	-0.015	-0.016	18.728	0.006	0.006	0.000	0.000	0.000	0.000
154	A	178	ASP	-1	-0.834	-0.929	13.886	0.175	0.175	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.852	-0.933	16.632	0.126	0.126	0.000	0.000	0.000	0.000
156	A	180	ALA	0	-0.043	-0.013	13.199	0.009	0.009	0.000	0.000	0.000	0.000
157	A	181	MET	0	0.004	0.005	13.415	0.030	0.030	0.000	0.000	0.000	0.000
158	A	182	ILE	0	0.014	0.004	14.323	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	183	ASN	0	0.011	-0.002	16.821	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	184	SER	0	-0.010	0.013	12.296	0.009	0.009	0.000	0.000	0.000	0.000
161	A	185	ARG	1	1.003	0.998	15.100	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	186	TYR	0	-0.044	-0.032	16.913	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	187	THR	0	-0.013	-0.017	17.236	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	188	TYR	0	-0.011	-0.003	11.994	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	189	ALA	0	-0.018	-0.018	18.629	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.058	-0.025	21.764	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.822	-0.878	21.297	0.129	0.129	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.891	-0.952	23.324	0.081	0.081	0.000	0.000	0.000	0.000
169	A	193	ALA	0	-0.017	-0.001	24.379	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	194	THR	0	-0.019	-0.053	20.470	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	195	ARG	1	0.916	0.977	23.495	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	196	LYS	1	0.964	0.982	26.093	-0.059	-0.059	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.015	0.012	25.085	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	198	TYR	0	0.023	0.014	24.491	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	199	VAL	0	-0.012	-0.013	26.384	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	200	ALA	0	0.018	0.013	29.994	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	201	THR	0	-0.047	-0.032	25.963	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	202	MET	0	-0.031	-0.025	28.090	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	203	GLN	0	-0.072	-0.018	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	204	TRP	0	0.103	0.046	31.843	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	205	ILE	0	0.016	-0.005	28.390	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	206	ARG	1	0.916	0.951	32.944	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	207	GLU	-1	-0.947	-0.976	35.431	0.017	0.017	0.000	0.000	0.000	0.000
184	A	208	GLN	0	-0.045	0.001	35.310	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	209	GLY	0	-0.029	-0.002	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	210	GLY	0	-0.011	-0.012	33.555	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	211	LEU	0	-0.060	-0.032	27.168	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	PHE	0	-0.056	-0.030	31.107	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	213	TYR	0	-0.011	-0.029	28.230	0.002	0.002	0.000	0.000	0.000	0.000
190	A	214	ASP	-1	-0.816	-0.906	34.338	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	215	PRO	0	0.027	-0.014	36.171	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.888	-0.949	36.822	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	217	PHE	0	-0.072	-0.035	31.088	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	218	ILE	0	0.022	0.002	31.399	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	219	ARG	1	0.919	0.981	33.068	0.022	0.022	0.000	0.000	0.000	0.000
196	A	220	LYS	1	0.850	0.925	34.720	0.023	0.023	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.025	-0.001	28.508	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	222	GLN	0	-0.013	-0.015	31.514	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.049	0.012	25.596	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	224	PRO	0	0.023	0.042	25.605	0.001	0.001	0.000	0.000	0.000	0.000
201	A	225	THR	0	-0.018	-0.044	24.983	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	226	LEU	0	-0.017	0.003	20.487	0.003	0.003	0.000	0.000	0.000	0.000
203	A	227	VAL	0	0.010	0.008	23.210	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.036	-0.029	19.815	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLN	0	-0.027	-0.026	22.902	0.002	0.002	0.000	0.000	0.000	0.000
206	A	230	GLY	0	0.023	0.030	24.263	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	LYS	1	0.933	0.930	24.731	0.033	0.033	0.000	0.000	0.000	0.000
208	A	232	ASP	-1	-0.880	-0.931	27.000	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	233	ASP	-1	-0.795	-0.869	25.216	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.954	0.967	27.178	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	235	VAL	0	-0.072	-0.017	26.210	0.002	0.002	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.047	-0.027	26.754	0.000	0.000	0.000	0.000	0.000	0.000
213	A	237	PRO	0	0.083	0.047	28.568	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	238	VAL	0	0.055	0.022	29.500	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	GLU	-1	-0.885	-0.961	30.707	-0.019	-0.019	0.000	0.000	0.000	0.000
216	A	240	THR	0	-0.016	-0.017	30.115	0.000	0.000	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.010	-0.003	28.356	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	242	TYR	0	-0.001	-0.008	29.981	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.978	1.002	33.300	0.017	0.017	0.000	0.000	0.000	0.000
220	A	244	PHE	0	-0.005	-0.023	28.496	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.052	-0.033	29.113	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	ASP	-1	-0.961	-0.954	32.359	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	247	LEU	0	-0.101	-0.053	34.044	0.001	0.001	0.000	0.000	0.000	0.000
224	A	248	ILE	0	-0.035	-0.025	29.055	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	ASP	-1	-0.904	-0.935	32.852	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	250	ASP	-1	-0.845	-0.916	30.286	-0.067	-0.067	0.000	0.000	0.000	0.000
227	A	251	SER	0	-0.054	-0.056	28.564	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	252	TRP	0	-0.017	-0.004	26.229	0.000	0.000	0.000	0.000	0.000	0.000
229	A	253	GLY	0	0.016	0.006	26.990	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	TYR	0	-0.127	-0.096	20.509	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	ILE	0	-0.014	-0.013	24.485	0.002	0.002	0.000	0.000	0.000	0.000
232	A	256	ILE	0	0.036	0.015	20.209	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	257	PRO	0	-0.054	-0.029	24.517	0.006	0.006	0.000	0.000	0.000	0.000
234	A	258	HIS	0	0.065	0.032	24.591	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	CYS	0	-0.081	-0.014	21.532	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	260	GLY	0	0.037	0.019	22.580	0.001	0.001	0.000	0.000	0.000	0.000
237	A	261	HIS	0	-0.084	-0.072	22.979	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	262	TRP	0	-0.034	-0.028	17.469	0.004	0.004	0.000	0.000	0.000	0.000
239	A	263	ALA	0	0.121	0.043	17.714	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	MET	0	-0.054	-0.009	13.141	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	265	ILE	0	-0.047	-0.030	12.890	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	266	GLU	-1	-0.779	-0.878	14.493	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	267	HIS	0	-0.006	-0.011	16.390	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	PRO	0	-0.014	0.002	10.838	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	269	GLU	-1	-0.919	-0.976	11.939	-0.203	-0.203	0.000	0.000	0.000	0.000
246	A	270	ASP	-1	-0.853	-0.887	13.575	-0.102	-0.102	0.000	0.000	0.000	0.000
247	A	271	PHE	0	0.074	0.019	13.484	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	272	ALA	0	0.001	-0.006	11.441	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	273	ASN	0	0.015	-0.002	13.366	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	274	ALA	0	0.014	0.024	15.941	0.001	0.001	0.000	0.000	0.000	0.000
251	A	275	THR	0	-0.026	-0.021	15.034	0.009	0.009	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.043	-0.021	12.737	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	277	SER	0	-0.011	0.004	16.489	0.008	0.008	0.000	0.000	0.000	0.000
254	A	278	PHE	0	0.011	0.027	20.039	0.006	0.006	0.000	0.000	0.000	0.000
255	A	279	LEU	0	-0.031	-0.038	15.961	0.006	0.006	0.000	0.000	0.000	0.000
256	A	280	SER	0	-0.103	-0.051	19.947	0.005	0.005	0.000	0.000	0.000	0.000
257	A	281	LEU	0	-0.023	-0.006	21.173	0.009	0.009	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.919	0.984	22.995	0.099	0.099	0.000	0.000	0.000	0.000

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