FMO DATABASE

FMODB ID: YY932

Calculation Name: 1I39-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I39

Chain ID: A

ChEMBL ID:

UniProt ID: O29634

Base Structure: X-ray

Registration Date: 2023-03-13

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2259544.89386
FMO2-HF: Nuclear repulsion	2179960.62212
FMO2-HF: Total energy	-79584.27174
FMO2-MP2: Total energy	-79814.965211

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.
-14.515	-5.803	4.137	-3.893	-8.958	-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 : 0.026 / q_NPA : 0.019

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	ALA	0	0.019	-0.015	3.033	-1.770	1.828	0.150	-1.935	-1.813	0.002
4	A	4	GLY	0	-0.010	0.016	5.577	-0.227	-0.227	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.033	-0.030	9.108	0.214	0.214	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.789	-0.903	12.107	-0.095	-0.095	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.904	-0.984	15.617	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.039	0.029	18.860	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.013	-0.002	21.890	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.957	0.996	23.323	0.094	0.094	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.024	-0.019	25.856	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.100	0.015	28.727	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.001	-0.009	30.567	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.008	0.005	32.754	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.057	0.039	29.857	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.017	-0.017	25.424	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.045	0.006	22.336	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.020	-0.016	18.856	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.018	0.008	15.677	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.005	-0.007	13.930	0.033	0.033	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.040	0.017	10.326	-0.121	-0.121	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.029	-0.011	7.329	0.233	0.233	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.043	0.028	2.794	-1.467	-0.915	0.380	-0.249	-0.683	0.002
24	A	24	CYS	0	-0.036	-0.032	3.407	0.282	1.521	0.215	-0.312	-1.142	-0.001
25	A	25	SER	0	0.019	0.010	2.375	-3.656	-1.742	3.240	-1.687	-3.468	-0.012
26	A	26	ASP	-1	-0.841	-0.923	3.318	0.306	-0.525	0.102	0.971	-0.243	0.001
27	A	27	GLU	-1	-0.899	-0.968	6.565	-0.388	-0.388	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.889	-0.953	8.296	0.309	0.309	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.956	0.982	10.211	-1.323	-1.323	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	-0.011	8.643	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.850	0.926	10.568	-0.394	-0.394	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.947	0.992	14.143	-0.578	-0.578	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.028	-0.010	13.229	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.004	0.006	16.771	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	0.003	13.127	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.956	0.994	16.414	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.942	-0.964	17.847	0.159	0.159	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.059	-0.003	18.290	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.841	0.909	20.961	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.931	0.977	23.327	-0.170	-0.170	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.032	0.000	21.361	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.029	0.018	25.394	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.056	0.013	25.639	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.037	0.018	25.368	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.878	0.911	24.437	-0.209	-0.209	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.829	0.902	21.585	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.961	20.353	0.279	0.279	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.842	-0.907	20.351	0.307	0.307	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.001	0.003	16.593	0.045	0.045	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.004	-0.007	16.076	0.089	0.089	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.911	-0.958	15.214	0.568	0.568	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.976	-0.987	15.364	0.677	0.677	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.041	-0.026	10.869	0.154	0.154	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.926	0.952	10.585	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.935	0.984	10.656	-0.500	-0.500	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.047	-0.027	9.237	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.041	0.021	5.896	0.441	0.545	-0.001	-0.004	-0.099	0.000
58	A	58	ARG	1	0.888	0.959	4.601	-1.572	-1.394	-0.001	-0.016	-0.161	0.000
59	A	59	THR	0	-0.028	-0.030	6.420	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.821	-0.904	9.718	0.260	0.260	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.005	-0.003	12.151	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.000	0.019	15.896	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.947	0.963	18.686	-0.125	-0.125	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.005	0.008	22.214	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.030	0.008	25.112	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.022	-0.003	28.543	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.886	-0.927	31.379	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.068	0.021	28.115	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.082	-0.036	26.359	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.761	-0.885	29.950	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.973	-0.971	32.074	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.926	0.957	23.272	0.086	0.086	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.048	-0.031	30.581	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.082	-0.021	32.348	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.007	-0.007	32.680	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.859	0.927	26.627	0.140	0.140	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.004	0.005	29.242	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.040	0.001	26.380	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.034	0.000	24.956	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.879	-0.927	23.951	-0.172	-0.172	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.006	0.005	24.007	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.007	-0.006	19.876	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.959	1.005	19.832	0.236	0.236	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.819	-0.898	19.134	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.064	-0.025	18.912	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.005	-0.019	15.567	0.013	0.013	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.041	0.025	14.322	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.859	-0.918	14.472	-0.152	-0.152	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.015	-0.015	11.145	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.011	0.000	9.876	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.002	0.005	9.698	-0.215	-0.215	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.760	0.891	11.266	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.063	-0.045	6.116	0.123	0.123	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.890	0.960	5.927	0.517	0.517	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.026	-0.005	3.739	-0.615	-0.368	0.000	-0.056	-0.191	0.000
96	A	96	GLU	-1	-0.943	-0.967	3.150	-5.630	-4.093	0.053	-0.586	-1.004	-0.002
97	A	97	ILE	0	-0.018	-0.026	4.631	1.499	1.673	-0.001	-0.019	-0.154	0.000
98	A	98	ALA	0	-0.022	-0.008	6.640	-0.466	-0.466	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.003	0.000	7.573	0.079	0.079	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.009	-0.006	11.263	0.120	0.120	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.829	-0.914	14.137	-0.162	-0.162	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.005	-0.004	17.306	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.106	-0.068	20.495	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.911	-0.947	23.653	-0.202	-0.202	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.001	-0.025	24.613	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.011	25.765	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.061	0.046	20.455	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.853	-0.945	21.492	-0.341	-0.341	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.857	0.926	21.841	0.194	0.194	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.049	0.030	18.996	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.014	-0.003	17.552	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.973	0.983	17.801	0.291	0.291	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.873	-0.940	19.721	-0.296	-0.296	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.008	0.000	15.837	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.894	-0.951	14.548	-0.890	-0.890	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-1.024	-0.992	16.114	-0.381	-0.381	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.007	-0.002	18.108	0.012	0.012	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.104	-0.062	13.047	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.034	0.025	14.231	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.072	-0.037	8.249	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.947	0.989	9.616	1.188	1.188	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.027	-0.024	10.286	-0.249	-0.249	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.025	-0.013	12.737	0.093	0.093	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.001	0.012	14.242	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.843	-0.925	16.677	-0.426	-0.426	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.003	-0.016	18.641	0.024	0.024	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.947	0.991	20.439	0.114	0.114	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.054	0.023	15.197	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.783	-0.903	15.610	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-1.043	-1.015	16.812	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.851	0.939	15.853	0.361	0.361	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.069	-0.058	11.217	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.028	0.008	10.959	0.047	0.047	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.035	0.010	5.169	0.129	0.129	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.005	0.019	9.417	0.077	0.077	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.033	0.025	12.227	0.054	0.054	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.017	-0.015	10.719	0.031	0.031	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.003	0.003	11.291	0.055	0.055	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.020	0.009	12.851	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.062	-0.030	15.751	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.008	-0.001	12.994	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.017	0.005	16.252	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.942	0.954	18.166	-0.121	-0.121	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.013	0.029	19.652	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.909	-0.959	18.924	0.225	0.225	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.837	0.889	21.570	-0.087	-0.087	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.847	-0.930	24.081	0.114	0.114	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.960	0.994	20.294	-0.294	-0.294	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.835	-0.878	26.194	0.078	0.078	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.064	-0.038	27.980	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.868	-0.944	29.764	0.096	0.096	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.869	0.913	29.366	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.074	-0.051	31.496	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.853	0.945	33.904	-0.073	-0.073	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.945	-0.950	34.255	0.095	0.095	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.875	0.952	36.539	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.076	-0.073	36.348	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.053	0.043	39.566	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.849	-0.930	38.184	0.056	0.056	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.002	-0.002	33.565	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.016	-0.003	37.191	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.052	-0.052	32.352	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.057	0.025	32.145	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.045	-0.001	27.142	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.009	-0.010	33.873	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.022	-0.018	35.670	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.793	-0.873	36.189	0.033	0.033	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.053	-0.062	38.038	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ARG	1	1.069	1.049	39.834	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.004	0.002	36.535	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.899	0.972	39.447	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.969	-0.980	41.987	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.048	0.030	41.274	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.002	-0.009	38.361	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.909	0.961	42.356	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.917	-0.960	45.914	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.044	0.011	38.577	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.039	-0.018	43.070	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.042	-0.018	46.211	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.032	-0.012	47.205	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.006	0.001	48.570	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.874	0.934	46.251	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.009	0.002	40.525	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.008	0.020	38.592	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.074	0.018	36.309	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.069	-0.010	33.563	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.031	0.006	33.876	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.795	0.913	27.313	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.031	-0.002	34.781	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.848	0.918	35.288	0.044	0.044	0.000	0.000	0.000	0.000
191	A	191	TRP	0	-0.009	0.009	29.683	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.987	0.988	36.223	0.046	0.046	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.012	-0.018	37.758	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.054	0.034	38.049	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.038	0.021	40.509	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.036	-0.035	42.464	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.023	-0.013	42.369	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.954	0.983	43.187	0.015	0.015	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.045	-0.012	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.923	0.989	47.539	0.010	0.010	0.000	0.000	0.000	0.000

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