FMO DATABASE

FMODB ID: G69R1

Calculation Name: 1ULS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULS

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK98

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	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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2868048.758545
FMO2-HF: Nuclear repulsion	2778250.692262
FMO2-HF: Total energy	-89798.066283
FMO2-MP2: Total energy	-90061.542097

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:1:MET)

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

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.
-24.039	-21.652	17.777	-8.914	-11.249	-0.075

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.060 / q_NPA : -0.040

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	3	LEU	0	-0.035	-0.014	3.104	0.166	2.430	0.010	-1.089	-1.185	0.001
4	A	4	LYS	1	0.972	0.995	2.279	-6.252	-4.482	2.021	-0.953	-2.838	0.006
5	A	5	ASP	-1	-0.947	-0.969	3.897	1.615	1.893	0.007	-0.064	-0.220	0.000
6	A	6	LYS	1	0.821	0.927	7.117	0.466	0.466	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.015	-0.017	9.152	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.012	-0.008	10.310	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.031	0.027	12.934	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.013	-0.015	12.213	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.030	-0.002	16.642	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.017	-0.014	19.726	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.018	-0.020	17.312	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.025	0.019	18.673	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.030	-0.018	21.382	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.043	-0.033	20.380	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.030	0.004	17.948	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.060	0.053	16.839	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.918	0.978	15.958	0.317	0.317	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.017	-0.022	15.071	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.009	-0.015	12.263	-0.140	-0.140	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.018	0.018	11.071	-0.209	-0.209	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.887	-0.950	10.764	-0.731	-0.731	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.075	-0.034	6.744	-0.183	-0.183	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.053	-0.012	6.734	-0.694	-0.694	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.040	0.041	6.216	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.895	0.951	5.628	1.332	1.332	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.891	-0.945	1.872	-17.144	-19.310	11.719	-4.851	-4.702	-0.058
29	A	29	GLY	0	0.005	-0.003	2.385	-2.870	-2.778	4.013	-1.955	-2.150	-0.024
30	A	30	ALA	0	0.000	0.018	3.723	0.940	1.089	0.007	-0.002	-0.154	0.000
31	A	31	ARG	1	0.867	0.932	7.194	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.025	9.469	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.041	0.035	12.692	0.091	0.091	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.033	-0.010	16.360	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	35	CYS	0	0.036	0.011	17.708	0.044	0.044	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.809	-0.919	21.069	-0.275	-0.275	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.040	0.029	23.787	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.949	-0.972	26.966	-0.135	-0.135	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.851	-0.934	26.221	-0.095	-0.095	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.010	-0.001	25.716	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.044	0.007	24.756	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.042	-0.005	20.612	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.910	0.936	20.815	0.060	0.060	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.921	-0.937	20.643	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.059	-0.040	18.535	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.024	-0.014	16.436	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.893	-0.954	15.732	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.085	-0.033	16.317	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.086	-0.049	10.880	-0.061	-0.061	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.013	0.009	11.367	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.078	-0.025	13.060	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.036	0.011	14.271	0.052	0.052	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.039	-0.022	17.449	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.026	0.013	20.371	0.026	0.026	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.014	0.003	22.912	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.056	-0.022	22.967	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.865	-0.938	26.393	-0.134	-0.134	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.018	-0.029	25.047	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.039	-0.017	28.054	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.905	-0.954	31.136	-0.076	-0.076	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.006	-0.015	31.118	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.072	0.038	31.322	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.045	-0.012	29.475	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.006	-0.004	25.912	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.940	-0.972	26.523	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.950	0.971	27.715	0.076	0.076	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.055	0.030	25.164	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.020	-0.013	21.281	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.014	0.022	23.364	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.929	-0.969	23.561	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.013	-0.002	19.368	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.004	-0.004	19.570	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.022	0.017	21.051	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.047	-0.022	16.393	0.020	0.020	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.046	-0.024	14.293	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.030	-0.004	16.711	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.860	0.906	13.655	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.030	0.008	16.107	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.836	-0.891	12.364	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.043	-0.006	13.892	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.013	0.003	14.719	0.014	0.014	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.014	0.004	13.700	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.044	0.040	16.759	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.059	-0.054	15.581	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.006	-0.010	21.661	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.068	0.044	24.648	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.071	-0.038	27.601	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.010	-0.006	30.877	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.980	0.974	33.717	0.122	0.122	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.836	-0.897	36.195	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.013	-0.015	38.761	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.045	-0.013	42.174	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.083	0.027	44.371	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	TRP	0	0.017	0.004	45.411	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.899	0.951	46.932	0.081	0.081	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.055	0.002	40.187	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.045	0.042	44.188	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.077	0.014	44.013	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.892	-0.935	43.010	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.876	-0.944	40.311	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.043	-0.031	39.049	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.935	-1.000	38.781	-0.083	-0.083	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.043	-0.004	35.883	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.008	34.241	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.001	0.019	33.377	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.959	0.995	33.709	0.088	0.088	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.020	-0.002	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.008	0.000	29.162	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.030	-0.003	29.042	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.021	-0.018	30.551	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.072	0.044	29.053	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.026	-0.023	25.911	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.021	-0.008	26.354	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.011	-0.006	28.283	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.036	0.016	22.146	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.019	-0.011	23.297	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.933	0.976	24.381	0.093	0.093	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.024	0.014	24.707	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.014	-0.003	20.360	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.022	-0.020	21.818	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-1.006	-0.982	23.904	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.038	0.026	21.529	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.066	-0.020	18.140	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.959	0.967	21.431	0.076	0.076	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.995	-1.004	24.461	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.904	0.973	21.422	0.041	0.041	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.095	-0.069	17.057	0.050	0.050	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.006	0.022	16.367	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.068	0.015	15.792	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.103	-0.045	14.392	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.029	0.018	16.262	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.010	0.000	15.315	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.010	0.005	18.435	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.025	-0.013	20.415	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.030	0.018	22.552	0.024	0.024	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.034	-0.019	25.582	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.969	0.994	26.853	0.181	0.181	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.072	-0.043	28.413	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.023	0.003	28.829	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.031	-0.004	30.775	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.005	0.017	33.822	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.061	-0.071	34.789	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.003	-0.005	36.938	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.004	0.004	38.683	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.027	0.028	33.136	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.043	0.032	36.925	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.024	0.007	37.767	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.003	-0.003	28.055	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	-0.004	33.034	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.029	0.016	33.897	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.036	-0.022	32.433	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.008	0.019	27.268	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.003	-0.005	29.837	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.003	0.003	32.070	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.033	0.018	25.975	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.015	0.004	27.395	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.012	-0.005	28.695	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.008	0.024	27.612	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.021	-0.006	23.631	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.940	0.964	26.314	0.155	0.155	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.005	-0.002	28.366	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.023	-0.001	25.211	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.033	-0.007	24.831	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.047	-0.024	25.762	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.970	-0.979	29.021	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.021	-0.030	23.763	0.012	0.012	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.056	0.042	24.352	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.915	0.956	24.679	0.054	0.054	0.000	0.000	0.000	0.000
169	A	169	TRP	0	-0.056	-0.023	24.502	0.014	0.014	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.015	21.030	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.023	0.002	19.511	-0.025	-0.025	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.815	0.926	14.196	0.424	0.424	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.025	0.020	19.590	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.032	-0.024	18.316	0.050	0.050	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.008	20.697	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.038	0.021	16.778	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.026	0.005	20.964	0.025	0.025	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.002	0.011	21.465	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.029	-0.005	23.149	0.028	0.028	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.044	-0.012	25.987	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.005	0.008	21.425	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.809	-0.894	23.853	-0.201	-0.201	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.026	-0.009	23.157	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.947	0.974	21.854	0.304	0.304	0.000	0.000	0.000	0.000
185	A	185	MET	0	0.030	0.033	26.051	0.020	0.020	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.023	-0.005	28.100	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.016	0.002	29.740	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.902	0.926	31.040	0.175	0.175	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.035	0.012	32.569	0.008	0.008	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.018	0.012	35.103	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.757	-0.920	35.730	-0.138	-0.138	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.954	0.983	37.935	0.090	0.090	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.038	-0.010	34.409	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.884	0.932	29.364	0.174	0.174	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.893	-0.945	34.083	-0.112	-0.112	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.907	0.953	36.213	0.107	0.107	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.058	-0.033	31.495	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.019	0.005	30.194	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.006	0.013	32.117	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.050	-0.014	33.855	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.047	-0.039	27.547	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.023	0.031	28.834	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.037	-0.025	23.308	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.002	0.009	27.415	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.776	0.875	20.524	0.299	0.299	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.013	26.259	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.006	0.003	22.283	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.971	0.976	18.831	0.362	0.362	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.047	0.015	18.031	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.049	0.025	11.333	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.791	-0.882	13.721	-0.467	-0.467	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.002	0.005	15.512	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.011	0.019	12.313	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.019	-0.006	7.771	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.024	0.003	11.557	-0.030	-0.030	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.030	0.010	13.158	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.008	-0.002	5.885	0.053	0.053	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.003	0.007	9.899	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.006	0.012	11.331	0.072	0.072	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.014	10.091	0.087	0.087	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.008	0.013	8.256	0.061	0.061	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.858	-0.938	9.592	-0.256	-0.256	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.899	-0.970	7.923	-0.436	-0.436	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.055	-0.045	11.746	0.113	0.113	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.006	-0.014	14.730	0.043	0.043	0.000	0.000	0.000	0.000
226	A	226	PHE	0	-0.016	-0.002	16.253	0.029	0.029	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.004	0.006	16.889	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.039	0.011	19.405	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.040	0.012	21.980	0.019	0.019	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.084	-0.036	21.534	0.016	0.016	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.017	0.008	22.879	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.020	0.003	17.002	0.012	0.012	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.024	0.001	21.411	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.009	-0.002	18.457	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.802	-0.931	21.361	-0.224	-0.224	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.020	0.009	23.413	0.016	0.016	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.070	0.023	24.918	0.014	0.014	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.872	0.954	27.521	0.171	0.171	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.026	-0.035	28.017	0.013	0.013	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.045	-0.007	28.387	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.023	0.006	31.557	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.039	0.009	34.252	0.008	0.008	0.000	0.000	0.000	0.000

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