FMO DATABASE

FMODB ID: 148NZ

Calculation Name: 1JSX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JSX

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6U5

Base Structure: X-ray

Registration Date: 2023-06-19

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237879.256431
FMO2-HF: Nuclear repulsion	2160925.505825
FMO2-HF: Total energy	-76953.750606
FMO2-MP2: Total energy	-77180.022144

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.
-13.854	-9.588	5.126	-3.987	-5.404	0.01

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 : 0.015 / q_NPA : -0.013

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	ASN	0	0.011	0.007	2.578	-4.456	-0.039	0.461	-2.216	-2.662	-0.004
4	A	4	LYS	1	0.940	0.989	2.279	-9.538	-9.689	4.665	-1.771	-2.742	0.014
5	A	5	LEU	0	0.080	0.040	4.881	-0.434	-0.434	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.032	0.024	7.422	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.001	-0.017	8.511	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.047	-0.012	10.004	-0.067	-0.067	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.019	-0.013	11.536	-0.073	-0.073	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.898	0.943	12.135	-0.328	-0.328	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.876	-0.930	13.938	0.530	0.530	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.036	-0.001	16.464	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.029	0.010	18.702	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.072	-0.038	18.844	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.051	-0.013	19.247	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.049	-0.004	15.150	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.001	0.024	18.217	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.837	-0.940	16.328	0.315	0.315	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.028	-0.008	15.808	0.063	0.063	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.087	0.038	16.557	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.963	0.991	9.651	-0.908	-0.908	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.002	-0.010	11.979	0.225	0.225	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.002	0.001	12.456	0.094	0.094	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.034	0.021	11.749	0.100	0.100	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.078	-0.048	7.080	0.370	0.370	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.054	0.030	8.517	0.355	0.355	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.007	-0.015	10.405	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.011	-0.006	5.596	0.079	0.079	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.075	-0.040	5.032	0.073	0.073	0.000	0.000	0.000	0.000
30	A	30	MET	0	0.005	0.015	7.163	-0.397	-0.397	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.014	-0.008	9.827	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.050	-0.028	5.745	0.065	0.065	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.936	0.972	7.958	-0.167	-0.167	0.000	0.000	0.000	0.000
34	A	34	TRP	0	-0.074	-0.020	10.215	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.022	-0.001	10.157	-0.104	-0.104	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.922	-0.966	9.022	0.096	0.096	0.000	0.000	0.000	0.000
37	A	49	MET	0	0.016	-0.009	10.057	0.088	0.088	0.000	0.000	0.000	0.000
38	A	50	LEU	0	0.009	0.013	7.609	0.046	0.046	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.011	-0.006	7.699	0.079	0.079	0.000	0.000	0.000	0.000
40	A	52	ARG	1	0.966	0.983	10.233	-0.217	-0.217	0.000	0.000	0.000	0.000
41	A	53	HIS	0	0.039	0.029	13.466	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	54	ILE	0	-0.022	0.000	10.852	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	55	LEU	0	0.022	0.009	13.944	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.860	-0.935	15.559	0.200	0.200	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.056	-0.057	17.443	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	58	ILE	0	0.008	0.004	15.182	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.015	-0.004	19.123	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.014	-0.013	21.444	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	61	ALA	0	0.037	0.022	22.134	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	62	PRO	0	-0.033	-0.014	23.668	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	63	TYR	0	-0.009	-0.002	26.381	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	64	LEU	0	-0.055	0.004	25.530	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	65	GLN	0	0.007	0.000	29.550	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.011	-0.003	33.009	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-0.964	-0.985	31.806	0.112	0.112	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.870	0.962	31.553	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	69	PHE	0	-0.001	0.000	28.163	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	70	ILE	0	0.001	0.008	28.645	0.002	0.002	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.812	-0.894	22.686	0.195	0.195	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.035	0.008	26.339	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	73	GLY	0	-0.042	-0.011	26.051	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	74	THR	0	-0.007	-0.025	21.736	0.011	0.011	0.000	0.000	0.000	0.000
63	A	75	GLY	0	0.011	0.001	20.542	0.022	0.022	0.000	0.000	0.000	0.000
64	A	76	PRO	0	-0.077	-0.064	15.509	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.054	0.027	16.707	0.050	0.050	0.000	0.000	0.000	0.000
66	A	78	LEU	0	-0.071	0.006	14.238	0.044	0.044	0.000	0.000	0.000	0.000
67	A	79	PRO	0	0.045	0.001	18.497	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	80	GLY	0	0.063	0.015	19.606	0.026	0.026	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.017	-0.004	16.125	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	82	PRO	0	-0.021	-0.012	14.959	0.010	0.010	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.014	0.008	17.262	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.046	-0.019	20.071	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	85	ILE	0	-0.021	-0.003	15.662	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.032	-0.028	18.602	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.761	0.870	21.158	-0.187	-0.187	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.005	-0.019	22.964	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	89	GLU	-1	-0.843	-0.902	25.334	0.160	0.160	0.000	0.000	0.000	0.000
78	A	90	ALA	0	0.002	0.021	27.405	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	91	HIS	0	-0.003	-0.013	27.444	0.015	0.015	0.000	0.000	0.000	0.000
80	A	92	PHE	0	-0.015	-0.013	24.853	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.010	0.005	26.397	0.005	0.005	0.000	0.000	0.000	0.000
82	A	94	LEU	0	-0.039	-0.024	21.468	0.006	0.006	0.000	0.000	0.000	0.000
83	A	95	LEU	0	0.055	0.036	25.425	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.763	-0.879	24.063	0.110	0.110	0.000	0.000	0.000	0.000
85	A	97	SER	0	0.047	0.030	26.595	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.044	-0.024	24.977	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	99	GLY	0	0.083	0.045	25.231	0.009	0.009	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.883	0.930	19.989	0.002	0.002	0.000	0.000	0.000	0.000
89	A	101	ARG	1	0.908	0.956	20.474	-0.084	-0.084	0.000	0.000	0.000	0.000
90	A	102	VAL	0	0.069	0.051	21.177	0.017	0.017	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.916	0.952	22.752	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	104	PHE	0	-0.019	0.005	13.317	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	105	LEU	0	0.046	0.015	18.631	0.020	0.020	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.979	0.990	20.125	-0.076	-0.076	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.039	-0.007	17.392	0.015	0.015	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.013	0.006	15.122	0.013	0.013	0.000	0.000	0.000	0.000
97	A	109	GLN	0	0.009	0.004	17.351	0.012	0.012	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.036	-0.007	20.345	0.001	0.001	0.000	0.000	0.000	0.000
99	A	111	GLU	-1	-0.942	-0.989	15.221	0.184	0.184	0.000	0.000	0.000	0.000
100	A	112	LEU	0	-0.110	-0.058	14.023	0.025	0.025	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.943	0.976	17.578	-0.164	-0.164	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.025	-0.002	18.623	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.936	-0.977	22.127	0.129	0.129	0.000	0.000	0.000	0.000
104	A	116	ASN	0	-0.025	0.001	23.843	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	117	ILE	0	-0.011	-0.008	21.353	0.004	0.004	0.000	0.000	0.000	0.000
106	A	118	GLU	-1	-0.911	-0.966	25.384	0.089	0.089	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.067	-0.027	23.453	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	120	VAL	0	0.038	0.020	25.756	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	121	GLN	0	-0.082	-0.055	28.074	0.002	0.002	0.000	0.000	0.000	0.000
110	A	122	SER	0	0.058	0.004	29.446	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	123	ARG	1	0.887	0.946	31.005	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	124	VAL	0	0.036	0.001	32.505	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.899	-0.945	34.253	0.052	0.052	0.000	0.000	0.000	0.000
114	A	126	GLU	-1	-1.039	-0.991	35.558	0.042	0.042	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.041	-0.023	33.052	0.002	0.002	0.000	0.000	0.000	0.000
116	A	128	PRO	0	0.025	0.004	35.849	0.000	0.000	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.022	-0.007	36.951	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	GLU	-1	-0.926	-0.925	37.895	0.048	0.048	0.000	0.000	0.000	0.000
119	A	131	PRO	0	-0.073	-0.030	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	132	PRO	0	0.067	0.025	37.677	0.005	0.005	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.006	0.003	31.974	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.784	-0.892	33.796	0.091	0.091	0.000	0.000	0.000	0.000
123	A	135	GLY	0	-0.028	-0.032	31.745	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	136	VAL	0	-0.006	0.010	30.752	0.005	0.005	0.000	0.000	0.000	0.000
125	A	137	ILE	0	-0.014	0.000	24.572	0.001	0.001	0.000	0.000	0.000	0.000
126	A	138	SER	0	0.024	-0.022	25.624	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	139	ARG	1	0.954	0.986	20.227	-0.150	-0.150	0.000	0.000	0.000	0.000
128	A	140	ALA	0	-0.090	-0.051	24.380	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	141	PHE	0	-0.005	0.004	26.141	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.009	0.003	28.488	0.005	0.005	0.000	0.000	0.000	0.000
131	A	143	SER	0	-0.043	-0.034	30.324	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.005	-0.015	31.468	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.000	-0.010	33.618	0.001	0.001	0.000	0.000	0.000	0.000
134	A	146	ASP	-1	-0.838	-0.905	33.170	0.052	0.052	0.000	0.000	0.000	0.000
135	A	147	MET	0	-0.030	-0.018	30.345	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	VAL	0	0.004	0.009	33.049	0.001	0.001	0.000	0.000	0.000	0.000
137	A	149	SER	0	0.016	0.002	36.170	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	150	TRP	0	-0.065	-0.025	34.225	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	151	CYS	0	-0.043	-0.014	32.538	0.003	0.003	0.000	0.000	0.000	0.000
140	A	152	HIS	1	0.901	0.932	35.338	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	153	HIS	0	-0.007	-0.005	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	154	LEU	0	-0.019	0.004	33.063	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	PRO	0	-0.025	-0.010	35.659	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.063	0.024	37.580	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.928	-0.965	40.355	0.051	0.051	0.000	0.000	0.000	0.000
146	A	158	GLN	0	0.022	-0.020	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	159	GLY	0	-0.003	0.027	37.230	0.004	0.004	0.000	0.000	0.000	0.000
148	A	160	ARG	1	0.789	0.862	34.251	-0.090	-0.090	0.000	0.000	0.000	0.000
149	A	161	PHE	0	0.012	0.021	32.809	0.005	0.005	0.000	0.000	0.000	0.000
150	A	162	TYR	0	0.040	0.008	28.427	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	163	ALA	0	0.038	0.007	27.791	0.005	0.005	0.000	0.000	0.000	0.000
152	A	164	LEU	0	-0.050	-0.009	21.854	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	165	LYS	1	0.876	0.940	25.530	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	166	GLY	0	0.009	0.006	25.261	0.010	0.010	0.000	0.000	0.000	0.000
155	A	167	GLN	0	0.012	0.009	26.070	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	MET	0	-0.002	-0.010	29.401	0.005	0.005	0.000	0.000	0.000	0.000
157	A	169	PRO	0	-0.015	0.003	31.224	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.920	-0.982	33.248	0.048	0.048	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.864	-0.928	36.374	0.040	0.040	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.807	-0.925	31.541	0.071	0.071	0.000	0.000	0.000	0.000
161	A	173	ILE	0	-0.042	-0.017	35.255	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	ALA	0	-0.001	0.008	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	LEU	0	-0.046	-0.015	38.288	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.034	0.003	36.904	0.001	0.001	0.000	0.000	0.000	0.000
165	A	177	PRO	0	-0.030	-0.006	40.070	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.898	-0.941	43.213	0.042	0.042	0.000	0.000	0.000	0.000
167	A	179	GLU	-1	-0.856	-0.932	44.562	0.042	0.042	0.000	0.000	0.000	0.000
168	A	180	TYR	0	-0.075	-0.042	39.903	0.004	0.004	0.000	0.000	0.000	0.000
169	A	181	GLN	0	-0.014	-0.009	41.158	0.000	0.000	0.000	0.000	0.000	0.000
170	A	182	VAL	0	-0.002	-0.011	36.366	0.004	0.004	0.000	0.000	0.000	0.000
171	A	183	GLU	-1	-0.820	-0.887	37.663	0.076	0.076	0.000	0.000	0.000	0.000
172	A	184	SER	0	-0.047	-0.036	35.213	0.001	0.001	0.000	0.000	0.000	0.000
173	A	185	VAL	0	0.033	0.011	32.499	0.003	0.003	0.000	0.000	0.000	0.000
174	A	186	VAL	0	-0.012	0.006	29.315	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.979	0.996	29.451	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.030	-0.022	24.410	0.002	0.002	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.049	-0.036	25.660	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	190	VAL	0	0.028	0.014	20.340	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	191	PRO	0	0.003	0.017	18.957	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.131	0.092	19.102	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.131	-0.058	16.377	0.015	0.015	0.000	0.000	0.000	0.000
182	A	194	ASP	-1	-0.891	-0.985	20.496	0.059	0.059	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.085	-0.044	21.192	0.010	0.010	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.852	-0.929	22.072	0.081	0.081	0.000	0.000	0.000	0.000
185	A	197	ARG	1	0.809	0.902	19.725	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	198	HIS	0	0.011	0.011	25.446	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	199	LEU	0	-0.016	0.004	26.514	0.004	0.004	0.000	0.000	0.000	0.000
188	A	200	VAL	0	0.014	0.001	28.690	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	201	VAL	0	-0.018	0.000	31.474	0.006	0.006	0.000	0.000	0.000	0.000
190	A	202	ILE	0	0.020	0.004	33.740	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	203	LYS	1	0.844	0.957	36.435	-0.067	-0.067	0.000	0.000	0.000	0.000
192	A	204	ALA	0	0.052	0.029	39.230	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	205	ASN	0	-0.029	-0.013	42.062	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	LYS	1	0.855	0.913	44.620	-0.055	-0.055	0.000	0.000	0.000	0.000
195	A	207	ILE	0	0.024	0.020	47.818	-0.002	-0.002	0.000	0.000	0.000	0.000

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