FMO DATABASE

FMODB ID: 94KN2

Calculation Name: 5X3G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3G

Chain ID: A

ChEMBL ID:

UniProt ID: E6WYZ8

Base Structure: X-ray

Registration Date: 2023-06-26

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3421073.983809
FMO2-HF: Nuclear repulsion	3321756.591288
FMO2-HF: Total energy	-99317.39252
FMO2-MP2: Total energy	-99611.172912

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:7:THR)

Summations of interaction energy for fragment #1(A:7: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.
-3.978	-0.96	0.068	-1.434	-1.651	0.001

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	9	ARG	1	0.934	0.967	3.031	1.800	4.064	0.060	-0.963	-1.361	0.005
4	A	10	PRO	0	0.060	0.047	6.081	0.445	0.445	0.000	0.000	0.000	0.000
5	A	11	ILE	0	0.044	0.001	9.158	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	12	HIS	0	0.012	0.010	11.474	0.017	0.017	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.063	0.025	11.353	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.031	-0.007	10.869	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	15	GLN	0	0.009	-0.002	14.608	0.046	0.046	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.982	-0.990	17.081	0.061	0.061	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.038	-0.014	16.333	0.004	0.004	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.035	0.017	17.689	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.983	1.001	20.060	0.027	0.027	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.068	-0.017	21.868	0.009	0.009	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.062	-0.048	21.573	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	22	GLY	0	-0.017	0.003	24.576	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.068	-0.039	22.742	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.823	-0.907	24.644	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	25	GLU	-1	-0.858	-0.940	22.459	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.940	-0.983	22.259	-0.155	-0.155	0.000	0.000	0.000	0.000
21	A	27	TRP	0	-0.078	-0.069	21.773	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	28	GLU	-1	-0.905	-0.953	18.012	-0.232	-0.232	0.000	0.000	0.000	0.000
23	A	29	PRO	0	-0.025	-0.021	17.369	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.018	-0.002	17.847	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.004	-0.004	17.723	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.013	0.009	13.762	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	33	PRO	0	-0.012	-0.008	12.191	-0.165	-0.165	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.018	0.019	12.332	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.027	0.029	13.427	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	36	MET	0	-0.041	-0.009	8.435	-0.145	-0.145	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.113	-0.086	8.466	-0.423	-0.423	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.065	-0.019	10.615	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.884	-0.950	7.640	-1.454	-1.454	0.000	0.000	0.000	0.000
34	A	40	ASP	-1	-0.819	-0.926	3.390	-5.813	-5.059	0.008	-0.471	-0.290	-0.004
35	A	41	SER	0	0.003	0.010	6.494	0.552	0.552	0.000	0.000	0.000	0.000
36	A	42	TYR	0	-0.054	-0.051	9.382	0.172	0.172	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.010	-0.017	8.165	0.130	0.130	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.909	-0.937	9.908	0.398	0.398	0.000	0.000	0.000	0.000
39	A	45	TRP	0	-0.040	-0.021	11.651	0.030	0.030	0.000	0.000	0.000	0.000
40	A	46	MET	0	-0.024	-0.011	14.139	0.020	0.020	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.019	-0.012	13.951	0.021	0.021	0.000	0.000	0.000	0.000
42	A	48	ALA	0	-0.020	-0.008	15.759	0.035	0.035	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.073	-0.025	17.834	0.013	0.013	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.951	-0.980	20.372	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.032	0.033	21.245	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	52	TYR	0	-0.057	-0.060	19.057	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	53	ILE	0	-0.087	-0.007	23.526	0.017	0.017	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.013	-0.020	24.125	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.048	0.013	24.066	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	56	ARG	1	1.049	1.029	17.723	0.044	0.044	0.000	0.000	0.000	0.000
51	A	57	ASP	-1	-0.911	-0.965	22.000	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.932	0.956	24.386	0.084	0.084	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.051	-0.004	18.798	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.012	-0.023	18.902	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.062	0.038	23.162	0.007	0.007	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.058	-0.010	26.190	0.011	0.011	0.000	0.000	0.000	0.000
57	A	63	PHE	0	-0.018	-0.028	22.715	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.062	-0.033	26.243	0.007	0.007	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.027	-0.004	28.075	0.016	0.016	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.033	-0.011	29.544	0.003	0.003	0.000	0.000	0.000	0.000
61	A	67	ARG	1	0.947	1.003	28.064	0.098	0.098	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.010	0.001	24.805	0.000	0.000	0.000	0.000	0.000	0.000
63	A	69	ASN	0	0.009	-0.015	27.312	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.872	-0.922	30.511	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.068	-0.026	27.934	0.004	0.004	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.945	0.970	31.196	0.116	0.116	0.000	0.000	0.000	0.000
67	A	73	TYR	0	-0.018	-0.027	33.128	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	ILE	0	0.044	0.034	26.453	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	75	LEU	0	-0.056	-0.013	30.393	0.001	0.001	0.000	0.000	0.000	0.000
70	A	76	PHE	0	0.038	-0.002	25.334	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.021	-0.014	28.627	0.019	0.019	0.000	0.000	0.000	0.000
72	A	78	GLN	0	0.001	-0.003	27.554	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.835	-0.932	25.042	-0.233	-0.233	0.000	0.000	0.000	0.000
74	A	80	PRO	0	-0.035	0.006	24.882	0.020	0.020	0.000	0.000	0.000	0.000
75	A	81	TYR	0	-0.027	-0.005	27.801	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	PRO	0	-0.011	-0.016	30.251	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.781	0.882	31.317	0.108	0.108	0.000	0.000	0.000	0.000
78	A	84	PRO	0	0.083	0.034	30.715	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.830	-0.909	31.784	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.068	-0.088	33.769	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	ALA	0	-0.011	0.013	28.338	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.009	-0.009	29.717	0.006	0.006	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.067	0.035	26.424	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.024	-0.003	27.279	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	91	ALA	0	0.019	0.023	29.085	0.004	0.004	0.000	0.000	0.000	0.000
86	A	92	PHE	0	-0.014	-0.008	30.439	0.012	0.012	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.019	-0.014	33.391	0.010	0.010	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.792	-0.838	33.667	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	95	GLY	0	0.002	-0.010	34.526	0.006	0.006	0.000	0.000	0.000	0.000
90	A	96	ARG	1	0.713	0.814	35.720	0.075	0.075	0.000	0.000	0.000	0.000
91	A	97	VAL	0	-0.092	-0.040	38.678	0.007	0.007	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.991	1.005	40.070	0.048	0.048	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.806	-0.893	42.502	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	100	ILE	0	-0.006	0.022	43.035	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	101	PHE	0	0.021	0.001	46.579	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.060	-0.036	50.334	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.055	0.008	52.924	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.961	0.981	52.401	0.044	0.044	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.067	0.046	54.343	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.015	-0.019	48.206	0.000	0.000	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.040	-0.029	46.314	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.907	0.936	47.186	0.056	0.056	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.739	-0.848	42.153	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.054	0.046	43.163	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.013	-0.014	44.509	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.869	0.954	41.700	0.064	0.064	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.054	0.049	39.885	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.012	-0.006	41.531	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.034	0.004	38.749	0.000	0.000	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.050	0.028	37.828	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.859	0.934	41.361	0.080	0.080	0.000	0.000	0.000	0.000
112	A	118	ASN	0	-0.020	-0.019	44.178	0.007	0.007	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.028	0.014	40.522	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.014	0.006	43.279	0.002	0.002	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.921	0.965	45.683	0.070	0.070	0.000	0.000	0.000	0.000
116	A	122	MET	0	-0.014	0.019	43.558	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.014	0.004	45.261	0.002	0.002	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.029	-0.029	47.304	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.006	0.008	50.593	0.003	0.003	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.010	0.004	48.557	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	ARG	1	0.800	0.895	49.899	0.063	0.063	0.000	0.000	0.000	0.000
122	A	128	GLY	0	-0.003	0.008	51.718	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.079	-0.029	53.763	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.028	-0.017	52.715	0.002	0.002	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.790	-0.883	56.128	-0.055	-0.055	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.017	-0.009	54.579	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.860	0.925	55.405	0.050	0.050	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.831	-0.872	57.799	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.001	-0.002	52.419	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.067	-0.076	53.791	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.011	-0.009	52.529	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.868	-0.915	55.783	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.042	0.026	57.605	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.018	-0.016	51.654	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.022	-0.016	55.722	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ALA	0	-0.005	0.004	57.593	0.001	0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.048	-0.016	55.307	0.001	0.001	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.803	-0.882	57.722	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.779	0.865	52.834	0.045	0.045	0.000	0.000	0.000	0.000
140	A	146	THR	0	-0.021	-0.006	53.452	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	LEU	0	0.039	0.023	53.284	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.016	-0.004	49.887	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	149	VAL	0	-0.057	-0.022	44.422	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	SER	0	-0.028	-0.020	46.850	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	GLN	0	-0.069	-0.059	42.787	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	MET	0	0.022	0.010	38.411	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.931	0.967	37.765	0.054	0.054	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.765	-0.895	38.829	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.025	0.004	39.707	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.893	0.947	33.470	0.094	0.094	0.000	0.000	0.000	0.000
151	A	157	GLU	-1	-0.879	-0.953	36.554	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.066	-0.049	38.023	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	159	PHE	0	-0.003	-0.021	35.612	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.806	-0.907	32.034	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	161	ARG	1	0.945	0.977	35.423	0.073	0.073	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.053	-0.019	38.358	0.003	0.003	0.000	0.000	0.000	0.000
157	A	163	GLY	0	0.031	0.023	34.392	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	164	VAL	0	-0.057	-0.025	33.392	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.037	0.026	25.385	0.004	0.004	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.062	-0.033	30.027	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.064	0.037	22.976	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	168	ASN	0	-0.015	-0.012	25.371	0.010	0.010	0.000	0.000	0.000	0.000
163	A	169	MET	0	-0.068	-0.036	23.605	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.002	0.004	20.889	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.011	-0.003	19.449	0.034	0.034	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.004	-0.002	17.757	0.026	0.026	0.000	0.000	0.000	0.000
167	A	173	PHE	0	-0.045	-0.023	22.239	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.026	-0.024	21.365	0.002	0.002	0.000	0.000	0.000	0.000
169	A	175	SER	0	0.021	0.005	24.548	0.018	0.018	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.925	0.960	26.766	0.104	0.104	0.000	0.000	0.000	0.000
171	A	177	GLU	-1	-0.897	-0.947	27.512	-0.140	-0.140	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.843	-0.874	22.447	-0.199	-0.199	0.000	0.000	0.000	0.000
173	A	179	SER	0	0.049	0.030	22.785	-0.026	-0.026	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.822	0.904	23.501	0.233	0.233	0.000	0.000	0.000	0.000
175	A	181	ARG	1	0.921	0.954	17.829	0.256	0.256	0.000	0.000	0.000	0.000
176	A	182	HIS	0	0.085	0.061	18.941	-0.095	-0.095	0.000	0.000	0.000	0.000
177	A	183	ILE	0	0.009	0.006	19.110	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	184	ARG	1	0.858	0.922	18.417	0.421	0.421	0.000	0.000	0.000	0.000
179	A	185	ALA	0	-0.003	-0.001	14.962	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	186	TRP	0	0.089	0.037	15.058	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.923	0.971	17.447	0.448	0.448	0.000	0.000	0.000	0.000
182	A	188	ALA	0	0.001	0.000	13.914	0.033	0.033	0.000	0.000	0.000	0.000
183	A	189	PHE	0	0.087	0.048	15.487	0.007	0.007	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.000	-0.006	16.466	0.044	0.044	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.843	-0.909	17.994	-0.510	-0.510	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.926	0.973	14.440	0.730	0.730	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.033	0.013	17.500	0.039	0.039	0.000	0.000	0.000	0.000
188	A	194	LEU	0	-0.061	-0.033	20.008	0.041	0.041	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.904	-0.955	18.179	-0.545	-0.545	0.000	0.000	0.000	0.000
190	A	196	GLY	0	-0.020	-0.006	20.538	0.023	0.023	0.000	0.000	0.000	0.000
191	A	197	PHE	0	-0.031	-0.034	21.472	0.027	0.027	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.989	-0.988	24.466	-0.220	-0.220	0.000	0.000	0.000	0.000
193	A	199	ALA	0	0.046	0.024	26.123	0.017	0.017	0.000	0.000	0.000	0.000
194	A	200	TYR	0	-0.052	-0.021	25.275	0.023	0.023	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.015	0.025	29.173	0.014	0.014	0.000	0.000	0.000	0.000
196	A	202	PRO	0	-0.032	-0.003	28.640	0.013	0.013	0.000	0.000	0.000	0.000
197	A	203	THR	0	-0.014	-0.017	31.257	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.016	-0.009	28.087	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	ILE	0	-0.001	0.002	32.013	0.011	0.011	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.042	-0.019	30.766	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	207	PHE	0	0.039	0.016	34.196	0.009	0.009	0.000	0.000	0.000	0.000
202	A	208	GLY	0	0.027	-0.007	34.965	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	209	ALA	0	0.013	-0.001	33.469	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	210	HIS	0	0.003	-0.004	29.430	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.067	0.043	30.756	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.958	0.976	29.998	0.208	0.208	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.847	-0.918	27.304	-0.285	-0.285	0.000	0.000	0.000	0.000
208	A	214	VAL	0	0.089	0.048	27.092	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	215	GLN	0	-0.103	-0.049	27.613	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.735	0.846	24.680	0.268	0.268	0.000	0.000	0.000	0.000
211	A	217	LEU	0	-0.026	0.004	21.382	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.846	0.909	18.527	0.588	0.588	0.000	0.000	0.000	0.000
213	A	219	SER	0	0.039	0.003	21.372	0.031	0.031	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.018	0.017	24.083	0.022	0.022	0.000	0.000	0.000	0.000
215	A	221	ARG	1	0.907	0.943	26.595	0.301	0.301	0.000	0.000	0.000	0.000
216	A	222	GLY	0	-0.004	0.015	27.638	0.015	0.015	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.019	0.030	26.382	0.007	0.007	0.000	0.000	0.000	0.000
218	A	224	PRO	0	0.018	0.017	30.494	0.002	0.002	0.000	0.000	0.000	0.000
219	A	225	GLN	0	0.004	-0.001	30.736	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	VAL	0	0.030	0.018	34.718	0.011	0.011	0.000	0.000	0.000	0.000
221	A	227	ALA	0	-0.035	-0.005	36.602	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	228	LEU	0	0.021	0.005	37.881	0.009	0.009	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.744	-0.803	39.163	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	230	HIS	0	0.021	0.004	35.190	0.005	0.005	0.000	0.000	0.000	0.000
225	A	231	PRO	0	0.086	0.032	38.209	0.006	0.006	0.000	0.000	0.000	0.000
226	A	232	TYR	0	-0.057	-0.032	39.560	0.006	0.006	0.000	0.000	0.000	0.000
227	A	233	ASN	0	-0.038	-0.015	41.524	0.008	0.008	0.000	0.000	0.000	0.000
228	A	234	HIS	0	0.049	0.014	44.547	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	235	THR	0	-0.055	-0.094	46.738	0.002	0.002	0.000	0.000	0.000	0.000
230	A	236	PHE	0	-0.012	0.012	41.623	0.000	0.000	0.000	0.000	0.000	0.000
231	A	237	ILE	0	-0.063	-0.035	46.000	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	VAL	0	0.012	0.002	48.537	0.002	0.002	0.000	0.000	0.000	0.000
233	A	239	ASN	0	-0.025	-0.012	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.862	-0.941	47.549	-0.078	-0.078	0.000	0.000	0.000	0.000
235	A	241	LYS	1	0.924	0.972	41.336	0.123	0.123	0.000	0.000	0.000	0.000
236	A	242	ALA	0	-0.030	-0.021	43.568	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	243	TRP	0	0.007	-0.011	44.603	0.000	0.000	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.941	-0.958	45.939	-0.091	-0.091	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.055	-0.021	38.561	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	246	PHE	0	0.011	-0.042	38.454	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	GLY	0	0.044	0.035	43.246	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	PRO	0	-0.025	-0.013	44.402	0.003	0.003	0.000	0.000	0.000	0.000
243	A	249	MET	0	-0.036	-0.002	38.473	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.765	-0.863	43.519	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	251	LEU	0	0.007	0.018	40.166	0.003	0.003	0.000	0.000	0.000	0.000
246	A	252	LEU	0	-0.010	0.003	43.764	0.001	0.001	0.000	0.000	0.000	0.000
247	A	253	LEU	0	0.009	0.039	46.431	0.004	0.004	0.000	0.000	0.000	0.000
248	A	254	LYS	1	0.849	0.912	46.424	0.046	0.046	0.000	0.000	0.000	0.000
249	A	255	ARG	1	0.820	0.901	44.424	0.077	0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:THR)