FMO DATABASE

FMODB ID: 3J79L

Calculation Name: 1C4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q75WN8

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	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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4070236.233786
FMO2-HF: Nuclear repulsion	3959762.044126
FMO2-HF: Total energy	-110474.18966
FMO2-MP2: Total energy	-110793.293866

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
0.025	1.505	-0.013	-0.606	-0.86	0.001

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.033

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	5	GLU	-1	-0.966	-0.969	3.873	-1.131	0.349	-0.013	-0.606	-0.860	0.001
4	A	6	ILE	0	-0.019	-0.027	5.485	0.226	0.226	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.013	0.005	9.103	0.129	0.129	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.755	-0.848	12.008	0.085	0.085	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.899	0.957	14.880	0.251	0.251	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.816	0.884	18.389	0.045	0.045	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.010	0.005	16.573	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.016	0.011	22.795	0.018	0.018	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.027	-0.008	25.505	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.025	0.007	27.120	0.009	0.009	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.036	-0.031	30.837	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.011	0.020	30.584	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.017	0.035	26.374	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.014	-0.029	24.283	0.012	0.012	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.051	-0.032	18.299	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.006	-0.007	18.765	0.018	0.018	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.005	0.008	13.471	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.035	-0.014	13.611	0.026	0.026	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.004	-0.005	9.213	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.104	0.061	9.702	0.145	0.145	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.850	-0.911	10.644	-0.737	-0.737	0.000	0.000	0.000	0.000
24	A	26	PRO	0	-0.016	-0.022	12.705	0.103	0.103	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.086	-0.045	15.990	0.117	0.117	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.068	-0.015	13.681	0.034	0.034	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.007	-0.011	16.141	0.021	0.021	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.046	0.032	17.283	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.020	-0.007	16.757	0.035	0.035	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.001	0.008	17.894	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.006	-0.007	15.545	0.024	0.024	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.004	-0.003	19.726	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.019	-0.004	21.450	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.062	0.034	23.017	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.057	-0.019	26.071	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.038	0.004	28.810	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.006	0.023	29.232	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.087	0.059	27.638	0.010	0.010	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.057	-0.008	24.784	0.011	0.011	0.000	0.000	0.000	0.000
40	A	42	HIS	0	-0.030	-0.046	19.653	0.008	0.008	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.047	0.040	18.741	0.025	0.025	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.018	-0.006	16.235	0.027	0.027	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.035	-0.038	16.556	0.041	0.041	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.014	-0.009	18.976	0.007	0.007	0.000	0.000	0.000	0.000
45	A	47	TRP	0	0.058	0.015	15.427	0.013	0.013	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.861	0.903	11.512	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	49	PRO	0	-0.044	-0.034	10.881	0.054	0.054	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.032	0.033	10.724	0.117	0.117	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.015	0.000	9.632	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.009	-0.008	5.088	-0.201	-0.201	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.795	-0.884	7.164	0.977	0.977	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.026	-0.013	9.269	-0.164	-0.164	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.000	-0.007	8.146	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.971	-0.977	6.151	0.381	0.381	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.053	-0.021	7.993	-0.239	-0.239	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.016	-0.016	11.733	0.015	0.015	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.005	0.014	12.816	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.009	0.003	12.155	0.079	0.079	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.028	0.004	14.817	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.009	0.001	16.213	0.037	0.037	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.006	-0.001	18.022	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.748	-0.888	20.976	0.055	0.055	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.014	0.008	23.015	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.022	0.003	26.278	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.031	0.008	29.643	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.054	-0.032	26.381	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.033	0.019	24.203	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.018	0.003	21.034	0.012	0.012	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.019	-0.031	24.774	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.854	-0.885	26.032	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.029	-0.026	28.342	0.005	0.005	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.029	-0.010	32.493	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.902	-0.961	35.868	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.050	-0.020	38.873	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.017	0.003	35.947	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.001	0.008	38.141	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.037	0.010	40.328	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	HIS	0	0.019	0.008	41.494	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.035	0.035	34.764	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.032	0.007	36.952	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.012	-0.024	37.868	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.034	-0.002	33.901	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.057	-0.028	33.231	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.075	0.041	33.275	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.027	-0.012	33.726	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.856	0.927	29.248	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.013	0.000	29.360	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.892	-0.954	30.564	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.019	-0.001	25.105	0.001	0.001	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.014	-0.012	24.142	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.046	0.023	26.489	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.026	0.017	28.615	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.032	-0.033	21.155	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.061	-0.017	23.809	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.022	0.013	25.067	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	98	HIS	0	-0.058	-0.014	20.786	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.023	-0.024	18.021	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.020	0.019	22.703	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.009	-0.001	20.569	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.941	-0.959	24.529	-0.123	-0.123	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.808	0.891	25.610	0.095	0.095	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.020	-0.027	22.130	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.022	0.014	19.750	0.020	0.020	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.021	-0.003	22.183	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.019	0.010	19.207	0.014	0.014	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.022	0.019	22.336	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.037	-0.041	23.002	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.007	-0.001	24.991	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.003	-0.031	28.579	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.082	0.058	25.946	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.009	0.000	26.994	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.024	-0.014	28.309	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.001	-0.007	28.553	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.011	-0.008	26.401	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.051	-0.031	28.603	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.053	-0.045	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.011	0.020	27.367	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.027	-0.008	29.486	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.055	-0.041	32.028	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.889	-0.939	34.837	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.005	0.017	32.220	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	PRO	0	-0.017	0.001	32.163	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.876	-0.952	31.975	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.806	0.890	27.928	0.089	0.089	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.031	0.009	25.537	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.876	-0.911	25.320	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.842	0.934	23.556	0.051	0.051	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.024	0.003	24.758	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.014	0.017	22.636	0.008	0.008	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.029	-0.011	24.787	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	MET	0	-0.019	0.016	20.868	0.014	0.014	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.050	0.021	26.257	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.003	0.002	29.172	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.043	0.011	30.427	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.021	0.033	33.346	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.050	-0.026	35.106	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.007	0.000	37.841	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.023	-0.007	36.281	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.043	-0.019	40.499	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.028	0.003	41.909	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.936	0.978	39.487	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.048	0.043	36.593	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.005	-0.014	39.343	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.762	-0.869	34.701	0.083	0.083	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.033	0.024	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.067	-0.047	36.592	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	ARG	1	0.934	0.955	37.972	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.010	0.012	31.867	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.040	-0.014	35.462	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	ALA	0	-0.004	-0.006	37.618	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.012	0.024	34.287	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.045	-0.055	33.418	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.019	0.000	39.231	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.822	-0.875	40.712	0.065	0.065	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.008	0.033	37.455	0.005	0.005	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.800	0.840	36.815	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.055	0.023	30.555	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.000	-0.008	33.542	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.005	0.001	35.103	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.006	-0.019	27.939	0.004	0.004	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.859	0.913	30.309	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.913	-0.962	31.005	0.122	0.122	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.063	-0.009	31.591	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.016	0.018	26.139	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.017	-0.021	27.909	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.083	-0.058	29.439	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.006	-0.013	26.348	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.032	-0.005	23.859	0.006	0.006	0.000	0.000	0.000	0.000
169	A	171	TYR	0	-0.029	-0.023	26.481	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.871	-0.923	25.933	0.198	0.198	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.006	-0.013	25.689	0.019	0.019	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.919	-0.959	25.986	0.178	0.178	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.079	-0.058	24.011	0.020	0.020	0.000	0.000	0.000	0.000
174	A	176	PHE	0	-0.018	0.005	19.911	0.035	0.035	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.013	0.003	17.235	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.033	0.007	18.956	0.005	0.005	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.021	0.022	20.266	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.746	-0.856	23.548	0.144	0.144	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.826	-0.899	20.973	0.202	0.202	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.006	0.024	19.529	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.018	-0.010	22.989	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.795	0.876	25.481	-0.200	-0.200	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.036	-0.037	22.436	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.868	0.924	21.976	-0.128	-0.128	0.000	0.000	0.000	0.000
185	A	187	PHE	0	0.017	0.013	25.817	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.910	-0.967	27.737	0.095	0.095	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.038	-0.015	24.928	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.028	-0.005	28.331	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.029	-0.027	30.904	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.808	-0.880	30.930	0.038	0.038	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.028	-0.030	32.979	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.937	-0.958	33.539	0.009	0.009	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.013	0.002	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.819	0.908	32.597	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.824	0.904	35.520	-0.028	-0.028	0.000	0.000	0.000	0.000
196	A	198	ILE	0	0.007	0.003	32.639	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.005	-0.001	30.354	0.007	0.007	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.751	-0.844	34.675	0.038	0.038	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.023	-0.004	38.329	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	MET	0	0.013	0.040	31.323	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.026	-0.002	32.608	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.814	-0.892	37.613	0.029	0.029	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.056	-0.022	38.448	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	MET	0	-0.013	-0.002	32.894	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.791	0.874	38.857	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.068	-0.048	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	GLY	0	0.077	0.052	42.273	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	210	MET	0	-0.038	-0.021	36.814	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.928	-0.951	39.778	0.018	0.018	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.040	-0.042	40.993	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	213	LEU	0	-0.018	-0.006	34.941	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.051	-0.011	37.525	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ILE	0	0.054	0.037	35.855	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.026	0.019	39.208	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.032	0.008	41.390	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.018	-0.011	42.278	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.064	0.027	38.899	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.036	0.032	36.064	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.068	0.043	38.179	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.830	0.901	40.428	0.004	0.004	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.053	0.041	34.032	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.032	-0.006	33.776	0.004	0.004	0.000	0.000	0.000	0.000
223	A	225	HIS	0	-0.006	-0.003	29.769	0.007	0.007	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.857	-0.923	28.190	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.036	-0.025	27.993	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.042	0.026	23.714	0.004	0.004	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.038	-0.020	26.814	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	PHE	0	0.088	0.030	22.418	0.006	0.006	0.000	0.000	0.000	0.000
229	A	231	HIS	1	0.777	0.854	27.161	-0.089	-0.089	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.040	0.034	28.027	0.005	0.005	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.813	0.872	28.646	-0.118	-0.118	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.019	-0.012	30.434	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.797	-0.880	29.992	0.105	0.105	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.873	0.928	31.191	-0.116	-0.116	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.028	0.003	30.079	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.019	-0.019	31.991	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.022	0.034	33.400	0.006	0.006	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.020	-0.003	33.386	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.807	-0.924	35.541	0.049	0.049	0.000	0.000	0.000	0.000
240	A	242	THR	0	0.006	0.005	33.487	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	243	SER	0	0.055	0.034	31.415	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LEU	0	-0.020	0.010	34.117	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.028	-0.042	37.405	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.032	0.013	32.321	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	THR	0	0.016	-0.019	34.448	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.824	0.927	36.048	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	249	HIS	0	-0.036	-0.025	38.791	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.017	0.015	32.962	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.767	0.881	37.002	0.014	0.014	0.000	0.000	0.000	0.000
250	A	252	HIS	1	0.844	0.919	32.812	0.009	0.009	0.000	0.000	0.000	0.000
251	A	253	ALA	0	0.043	0.030	31.916	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.916	-0.937	30.152	0.032	0.032	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.052	-0.027	30.476	0.004	0.004	0.000	0.000	0.000	0.000
254	A	256	VAL	0	0.007	0.007	25.966	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	VAL	0	-0.016	-0.020	28.497	0.006	0.006	0.000	0.000	0.000	0.000
256	A	258	LEU	0	0.032	0.022	23.380	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.746	-0.868	27.549	0.134	0.134	0.000	0.000	0.000	0.000
258	A	260	ARG	1	0.840	0.930	25.284	-0.164	-0.164	0.000	0.000	0.000	0.000
259	A	261	CYS	0	-0.018	0.013	25.300	0.021	0.021	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.015	0.014	26.303	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	263	HIS	0	-0.058	-0.052	27.097	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	264	TRP	0	0.016	0.009	21.702	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.024	-0.007	21.447	0.027	0.027	0.000	0.000	0.000	0.000
264	A	266	GLN	0	0.056	-0.004	18.022	0.007	0.007	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.063	-0.024	16.096	0.043	0.043	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.748	-0.880	18.036	0.222	0.222	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.731	0.853	20.385	-0.225	-0.225	0.000	0.000	0.000	0.000
268	A	270	TRP	0	0.017	0.012	12.177	-0.113	-0.113	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.828	-0.908	16.816	0.287	0.287	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.019	-0.002	17.798	-0.022	-0.022	0.000	0.000	0.000	0.000
271	A	273	MET	0	-0.039	-0.017	19.172	-0.019	-0.019	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.054	0.025	15.705	-0.029	-0.029	0.000	0.000	0.000	0.000
273	A	275	PRO	0	-0.009	-0.014	16.311	-0.038	-0.038	0.000	0.000	0.000	0.000
274	A	276	MET	0	-0.039	-0.014	17.633	-0.041	-0.041	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.016	-0.006	17.269	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	278	MET	0	0.001	0.001	12.495	-0.059	-0.059	0.000	0.000	0.000	0.000
277	A	279	GLU	-1	-0.913	-0.956	17.194	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	280	HIS	0	-0.082	-0.040	20.229	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	281	PHE	0	-0.014	-0.021	18.160	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.862	0.940	13.752	0.104	0.104	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.028	-0.010	20.001	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)