FMO DATABASE

FMODB ID: 145RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2274336.812085
FMO2-HF: Nuclear repulsion	2194750.681423
FMO2-HF: Total energy	-79586.130662
FMO2-MP2: Total energy	-79816.850394

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.
-12.907	-4.271	5.155	-4.268	-9.525	-0.014

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 : 0.032 / q_NPA : 0.021

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	0.039	-0.005	3.129	-1.991	1.345	0.095	-1.837	-1.595	0.002
4	A	4	GLY	0	-0.020	-0.001	5.782	-0.025	-0.025	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.008	-0.010	9.398	0.129	0.129	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.798	-0.875	12.467	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.775	-0.893	15.959	-0.112	-0.112	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.001	0.008	19.133	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.033	0.012	22.134	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.822	0.906	21.536	0.174	0.174	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.010	0.000	26.127	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.093	-0.016	28.861	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.048	-0.024	30.719	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.010	-0.006	33.019	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.064	0.040	30.109	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.007	0.004	25.286	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.045	-0.005	22.768	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.013	-0.002	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.004	-0.011	16.318	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.006	0.002	14.229	0.024	0.024	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.037	0.007	10.639	-0.107	-0.107	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.049	-0.016	7.400	0.171	0.171	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.028	0.020	2.967	-1.301	-0.810	0.114	-0.159	-0.446	0.001
24	A	24	CYS	0	-0.037	-0.048	2.793	0.739	2.308	0.388	-0.497	-1.460	-0.003
25	A	25	SER	0	0.033	0.010	2.338	-5.471	-3.165	4.440	-2.317	-4.429	-0.014
26	A	26	ASP	-1	-0.879	-0.946	3.084	1.135	0.387	0.112	0.916	-0.281	0.000
27	A	27	GLU	-1	-0.810	-0.907	6.750	-0.199	-0.199	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.861	-0.911	8.515	0.285	0.285	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.932	0.971	10.454	-1.551	-1.551	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.016	0.006	8.572	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.753	0.845	10.876	-0.355	-0.355	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.936	0.971	14.362	-0.607	-0.607	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.015	0.001	13.575	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.024	0.016	16.878	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	-0.008	13.094	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.954	0.990	16.498	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.800	-0.889	17.958	0.121	0.121	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.003	-0.015	18.446	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.795	0.871	20.902	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.814	0.911	23.274	-0.169	-0.169	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.039	0.000	21.515	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.027	0.009	25.481	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.016	-0.009	25.916	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.073	0.037	25.196	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.852	0.906	24.522	-0.183	-0.183	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.823	0.890	21.373	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.830	-0.900	20.378	0.210	0.210	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.818	-0.898	20.358	0.273	0.273	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.005	0.005	16.672	0.051	0.051	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.018	-0.002	16.151	0.080	0.080	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.711	-0.830	15.231	0.437	0.437	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.860	-0.913	15.594	0.639	0.639	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.026	-0.020	10.966	0.152	0.152	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.802	0.870	10.653	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.781	0.896	10.996	-0.519	-0.519	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.063	-0.036	9.171	0.080	0.080	0.000	0.000	0.000	0.000
57	A	57	CYS	0	-0.032	0.022	5.841	0.468	0.577	-0.001	-0.006	-0.102	0.000
58	A	58	ARG	1	0.860	0.943	4.314	-0.443	-0.209	-0.001	-0.027	-0.206	0.000
59	A	59	THR	0	-0.010	-0.017	6.135	-0.134	-0.134	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.806	-0.877	8.790	-0.202	-0.202	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.004	-0.012	11.311	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.027	0.030	15.146	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.833	0.894	18.142	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.006	0.011	21.788	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.016	-0.015	24.905	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.018	-0.006	28.382	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.779	-0.859	31.440	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.004	-0.004	27.919	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.050	-0.023	26.421	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.792	-0.905	29.879	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.952	-0.962	31.895	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.911	0.940	23.181	0.188	0.188	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.054	-0.029	30.313	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.080	-0.038	32.353	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.026	-0.012	33.047	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.889	0.947	26.886	0.214	0.214	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.012	-0.036	29.449	0.010	0.010	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.038	0.007	26.520	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.025	0.002	24.996	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.845	-0.893	24.011	-0.242	-0.242	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.008	0.009	23.993	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.002	0.003	20.809	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.883	0.951	19.940	0.287	0.287	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.824	-0.887	19.221	-0.292	-0.292	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.059	-0.033	18.842	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.029	-0.039	15.693	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.038	0.021	14.346	-0.098	-0.098	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.815	-0.898	14.527	-0.382	-0.382	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.002	0.001	11.187	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.018	0.000	9.995	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.009	-0.001	9.807	-0.282	-0.282	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.692	0.838	10.289	0.242	0.242	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.060	-0.044	5.918	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.891	0.956	5.222	0.441	0.441	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.017	0.009	3.742	-0.842	-0.565	0.000	-0.071	-0.206	0.000
96	A	96	GLU	-1	-0.892	-0.961	3.403	-3.123	-2.203	0.009	-0.260	-0.669	0.000
97	A	97	ILE	0	-0.030	-0.027	5.170	1.191	1.333	-0.001	-0.010	-0.131	0.000
98	A	98	ALA	0	-0.012	0.006	6.966	-0.465	-0.465	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.016	0.008	8.469	0.117	0.117	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.027	-0.008	11.718	0.061	0.061	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.787	-0.888	14.685	-0.192	-0.192	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.025	0.003	17.954	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.057	-0.028	20.804	0.038	0.038	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.905	-0.954	23.676	-0.230	-0.230	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.013	0.007	24.723	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.019	0.011	26.169	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.064	0.036	20.575	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.866	-0.935	21.132	-0.374	-0.374	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.813	0.879	22.476	0.254	0.254	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.019	0.011	19.319	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.004	-0.014	17.892	-0.050	-0.050	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.976	0.993	18.392	0.330	0.330	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.748	-0.841	20.344	-0.334	-0.334	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.005	-0.006	15.549	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.817	-0.871	15.034	-0.958	-0.958	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.998	-0.988	16.666	-0.425	-0.425	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.033	-0.019	18.387	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.076	-0.061	13.469	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.019	0.022	14.189	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.041	-0.013	8.324	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.866	0.920	10.103	1.139	1.139	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.029	-0.033	10.833	-0.237	-0.237	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.039	-0.018	13.276	0.115	0.115	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.005	0.012	14.667	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.810	-0.885	16.364	-0.465	-0.465	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.017	-0.002	18.987	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.820	0.899	20.499	0.195	0.195	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.092	0.043	15.234	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.823	-0.905	15.838	-0.068	-0.068	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.932	-0.950	17.072	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.773	0.880	16.211	0.409	0.409	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.017	-0.035	11.383	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.011	0.004	10.858	0.020	0.020	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.052	0.026	5.441	0.131	0.131	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.018	0.003	9.320	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.005	0.011	12.384	0.045	0.045	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.004	-0.001	10.497	0.031	0.031	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.016	-0.002	11.265	0.034	0.034	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.016	-0.021	12.860	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.058	-0.023	15.381	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.007	0.000	12.970	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.006	-0.001	16.222	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.904	0.931	18.227	0.010	0.010	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.018	0.029	19.706	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.793	-0.886	18.207	0.134	0.134	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.806	0.892	21.306	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.819	-0.903	24.174	0.044	0.044	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.748	0.845	19.456	-0.214	-0.214	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.815	-0.867	25.916	0.019	0.019	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.041	-0.026	27.512	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.776	-0.895	29.814	0.052	0.052	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.873	0.914	28.745	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.055	-0.035	30.817	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.771	0.885	33.502	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.963	-0.966	33.588	0.058	0.058	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.867	0.947	35.871	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.066	-0.050	35.753	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.055	0.039	39.238	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.802	-0.909	37.729	0.025	0.025	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.009	-0.004	33.168	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.021	0.026	37.166	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.070	-0.068	32.332	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.046	0.026	31.877	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.048	0.008	27.477	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.034	0.006	34.145	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.024	0.005	35.521	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.777	-0.847	36.331	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.011	-0.021	38.335	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.929	0.966	39.987	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.016	-0.022	36.451	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.816	0.901	39.379	0.019	0.019	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.896	-0.927	42.077	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.039	0.027	41.070	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.004	0.000	38.190	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.923	0.965	42.390	0.015	0.015	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.890	-0.951	45.785	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.040	0.003	38.357	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.039	-0.020	42.935	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.030	-0.012	46.331	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.049	-0.030	47.086	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.000	0.000	48.612	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.865	0.933	45.955	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.027	0.014	40.540	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.020	0.034	38.602	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.038	-0.001	35.670	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.023	0.005	33.692	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.003	-0.006	33.982	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.792	0.914	27.687	0.068	0.068	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.003	-0.012	35.075	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.844	0.925	35.632	0.093	0.093	0.000	0.000	0.000	0.000
191	A	191	TRP	0	0.021	0.015	29.496	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.974	0.992	36.384	0.077	0.077	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.002	-0.010	37.783	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.065	0.039	38.243	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.005	0.007	40.254	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.009	-0.032	42.508	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.043	0.000	42.138	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.984	0.998	42.829	0.049	0.049	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.013	0.009	45.542	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.854	0.924	46.630	0.040	0.040	0.000	0.000	0.000	0.000

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