FMO DATABASE

FMODB ID: J3N89

Calculation Name: 3M7M-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7M

Chain ID: X

ChEMBL ID:

UniProt ID: P0A6Y5

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2869264.67998
FMO2-HF: Nuclear repulsion	2778686.733288
FMO2-HF: Total energy	-90577.946692
FMO2-MP2: Total energy	-90843.233875

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(X:2:ILE)

Summations of interaction energy for fragment #1(X:2:ILE)

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.
-4.673	-1.245	-0.043	-1.804	-1.581	-0.005

Interaction energy analysis for fragmet #1(X:2:ILE)

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 : -0.043

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	X	4	PRO	0	0.028	0.020	3.821	-1.456	1.972	-0.043	-1.804	-1.581	-0.005
4	X	5	GLN	0	-0.020	-0.040	6.752	-0.045	-0.045	0.000	0.000	0.000	0.000
5	X	6	HIS	0	0.004	0.016	9.607	-0.002	-0.002	0.000	0.000	0.000	0.000
6	X	7	ASP	-1	-0.767	-0.825	12.590	-0.310	-0.310	0.000	0.000	0.000	0.000
7	X	8	GLN	0	0.009	-0.014	9.328	-0.111	-0.111	0.000	0.000	0.000	0.000
8	X	9	LEU	0	-0.041	-0.014	14.341	0.015	0.015	0.000	0.000	0.000	0.000
9	X	10	HIS	0	0.035	-0.007	11.085	0.043	0.043	0.000	0.000	0.000	0.000
10	X	11	ARG	1	0.880	0.966	15.540	0.410	0.410	0.000	0.000	0.000	0.000
11	X	12	TYR	0	0.019	0.024	16.815	-0.052	-0.052	0.000	0.000	0.000	0.000
12	X	13	LEU	0	-0.013	-0.010	18.728	0.042	0.042	0.000	0.000	0.000	0.000
13	X	14	PHE	0	0.009	-0.001	20.950	-0.024	-0.024	0.000	0.000	0.000	0.000
14	X	15	GLU	-1	-0.736	-0.818	21.621	-0.256	-0.256	0.000	0.000	0.000	0.000
15	X	16	ASN	0	-0.102	-0.055	24.287	0.008	0.008	0.000	0.000	0.000	0.000
16	X	17	PHE	0	-0.037	-0.032	26.224	0.010	0.010	0.000	0.000	0.000	0.000
17	X	18	ALA	0	-0.072	-0.006	27.620	0.011	0.011	0.000	0.000	0.000	0.000
18	X	19	VAL	0	0.052	0.010	26.517	0.012	0.012	0.000	0.000	0.000	0.000
19	X	20	ARG	1	0.893	0.951	23.516	0.224	0.224	0.000	0.000	0.000	0.000
20	X	21	GLY	0	0.037	-0.020	22.228	0.025	0.025	0.000	0.000	0.000	0.000
21	X	22	GLU	-1	-0.870	-0.963	19.457	-0.304	-0.304	0.000	0.000	0.000	0.000
22	X	23	LEU	0	0.033	0.048	15.014	0.029	0.029	0.000	0.000	0.000	0.000
23	X	24	VAL	0	-0.025	-0.035	17.144	-0.046	-0.046	0.000	0.000	0.000	0.000
24	X	25	THR	0	0.000	0.016	15.595	0.029	0.029	0.000	0.000	0.000	0.000
25	X	26	VAL	0	0.006	-0.009	17.502	-0.009	-0.009	0.000	0.000	0.000	0.000
26	X	27	SER	0	0.049	0.038	18.982	0.034	0.034	0.000	0.000	0.000	0.000
27	X	28	GLU	-1	-0.918	-0.964	15.264	-0.013	-0.013	0.000	0.000	0.000	0.000
28	X	29	THR	0	-0.045	-0.045	19.287	0.035	0.035	0.000	0.000	0.000	0.000
29	X	30	LEU	0	-0.016	-0.018	21.269	0.018	0.018	0.000	0.000	0.000	0.000
30	X	31	GLN	0	-0.014	0.006	19.756	0.013	0.013	0.000	0.000	0.000	0.000
31	X	32	GLN	0	-0.024	-0.027	19.939	0.012	0.012	0.000	0.000	0.000	0.000
32	X	33	ILE	0	-0.047	-0.010	24.859	0.007	0.007	0.000	0.000	0.000	0.000
33	X	34	LEU	0	-0.034	-0.024	27.406	0.004	0.004	0.000	0.000	0.000	0.000
34	X	35	GLU	-1	-0.946	-0.957	25.964	0.030	0.030	0.000	0.000	0.000	0.000
35	X	36	ASN	0	-0.063	-0.033	29.348	0.003	0.003	0.000	0.000	0.000	0.000
36	X	37	HIS	0	-0.097	-0.046	32.154	0.002	0.002	0.000	0.000	0.000	0.000
37	X	38	ASP	-1	-0.922	-0.942	34.103	0.000	0.000	0.000	0.000	0.000	0.000
38	X	39	TYR	0	-0.006	-0.007	32.374	-0.002	-0.002	0.000	0.000	0.000	0.000
39	X	40	PRO	0	0.085	0.031	35.362	0.001	0.001	0.000	0.000	0.000	0.000
40	X	41	GLN	0	0.010	-0.016	31.675	-0.008	-0.008	0.000	0.000	0.000	0.000
41	X	42	PRO	0	0.135	0.074	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
42	X	43	VAL	0	0.006	-0.012	35.223	-0.005	-0.005	0.000	0.000	0.000	0.000
43	X	44	LYS	1	0.816	0.922	30.777	0.028	0.028	0.000	0.000	0.000	0.000
44	X	45	ASN	0	0.016	0.009	30.575	0.000	0.000	0.000	0.000	0.000	0.000
45	X	46	VAL	0	0.085	0.048	30.939	-0.008	-0.008	0.000	0.000	0.000	0.000
46	X	47	LEU	0	-0.011	0.003	30.277	-0.007	-0.007	0.000	0.000	0.000	0.000
47	X	48	ALA	0	0.023	0.024	26.745	-0.009	-0.009	0.000	0.000	0.000	0.000
48	X	49	GLU	-1	-0.919	-0.977	27.212	-0.121	-0.121	0.000	0.000	0.000	0.000
49	X	50	LEU	0	-0.035	-0.005	28.764	-0.009	-0.009	0.000	0.000	0.000	0.000
50	X	51	LEU	0	-0.040	-0.005	23.832	-0.008	-0.008	0.000	0.000	0.000	0.000
51	X	52	VAL	0	0.015	0.013	23.148	-0.012	-0.012	0.000	0.000	0.000	0.000
52	X	53	ALA	0	0.053	0.018	25.006	-0.014	-0.014	0.000	0.000	0.000	0.000
53	X	54	THR	0	-0.053	-0.052	27.263	-0.001	-0.001	0.000	0.000	0.000	0.000
54	X	55	SER	0	-0.023	0.000	21.881	-0.012	-0.012	0.000	0.000	0.000	0.000
55	X	56	LEU	0	0.022	0.016	22.025	-0.015	-0.015	0.000	0.000	0.000	0.000
56	X	57	LEU	0	0.099	0.057	24.476	0.001	0.001	0.000	0.000	0.000	0.000
57	X	58	THR	0	-0.135	-0.073	24.505	0.009	0.009	0.000	0.000	0.000	0.000
58	X	59	ALA	0	-0.084	-0.015	21.511	0.003	0.003	0.000	0.000	0.000	0.000
59	X	60	THR	0	-0.086	-0.074	23.337	-0.011	-0.011	0.000	0.000	0.000	0.000
60	X	61	LEU	0	0.009	0.010	25.995	0.013	0.013	0.000	0.000	0.000	0.000
61	X	62	LYS	1	0.902	0.954	26.941	0.168	0.168	0.000	0.000	0.000	0.000
62	X	63	PHE	0	-0.042	-0.043	27.740	0.013	0.013	0.000	0.000	0.000	0.000
63	X	64	ASP	-1	-0.928	-0.955	26.818	-0.145	-0.145	0.000	0.000	0.000	0.000
64	X	65	GLY	0	-0.041	-0.011	28.386	0.013	0.013	0.000	0.000	0.000	0.000
65	X	66	ASP	-1	-0.916	-0.961	28.871	-0.093	-0.093	0.000	0.000	0.000	0.000
66	X	67	ILE	0	0.014	0.001	28.714	0.002	0.002	0.000	0.000	0.000	0.000
67	X	68	THR	0	-0.062	-0.018	31.040	0.000	0.000	0.000	0.000	0.000	0.000
68	X	69	VAL	0	0.090	0.056	31.538	0.001	0.001	0.000	0.000	0.000	0.000
69	X	70	GLN	0	-0.012	-0.033	33.599	0.001	0.001	0.000	0.000	0.000	0.000
70	X	71	LEU	0	0.019	0.035	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
71	X	72	GLN	0	-0.007	-0.022	38.347	0.004	0.004	0.000	0.000	0.000	0.000
72	X	73	GLY	0	0.061	0.003	41.981	-0.002	-0.002	0.000	0.000	0.000	0.000
73	X	74	ASP	-1	-0.938	-0.899	45.157	-0.039	-0.039	0.000	0.000	0.000	0.000
74	X	75	GLY	0	0.064	0.065	44.824	0.002	0.002	0.000	0.000	0.000	0.000
75	X	76	PRO	0	-0.035	-0.019	43.786	0.002	0.002	0.000	0.000	0.000	0.000
76	X	77	MET	0	0.003	0.011	37.886	0.003	0.003	0.000	0.000	0.000	0.000
77	X	78	ASN	0	0.008	0.020	42.381	-0.002	-0.002	0.000	0.000	0.000	0.000
78	X	79	LEU	0	-0.073	-0.060	38.822	-0.002	-0.002	0.000	0.000	0.000	0.000
79	X	80	ALA	0	0.020	0.013	35.414	0.003	0.003	0.000	0.000	0.000	0.000
80	X	81	VAL	0	-0.008	0.005	33.921	-0.003	-0.003	0.000	0.000	0.000	0.000
81	X	82	ILE	0	0.038	0.027	27.698	0.006	0.006	0.000	0.000	0.000	0.000
82	X	83	ASN	0	-0.088	-0.064	30.067	0.002	0.002	0.000	0.000	0.000	0.000
83	X	84	GLY	0	0.076	0.019	26.958	0.001	0.001	0.000	0.000	0.000	0.000
84	X	85	ASN	0	0.015	0.010	24.717	-0.008	-0.008	0.000	0.000	0.000	0.000
85	X	86	ASN	0	0.055	0.028	23.962	0.001	0.001	0.000	0.000	0.000	0.000
86	X	87	ASN	0	-0.097	-0.056	21.426	-0.035	-0.035	0.000	0.000	0.000	0.000
87	X	88	GLN	0	0.073	0.039	19.722	0.004	0.004	0.000	0.000	0.000	0.000
88	X	89	GLN	0	0.004	0.027	21.234	0.012	0.012	0.000	0.000	0.000	0.000
89	X	90	MET	0	-0.034	-0.007	23.146	0.011	0.011	0.000	0.000	0.000	0.000
90	X	91	ARG	1	0.925	0.964	25.064	0.061	0.061	0.000	0.000	0.000	0.000
91	X	92	GLY	0	0.045	0.018	27.879	-0.007	-0.007	0.000	0.000	0.000	0.000
92	X	93	VAL	0	-0.071	-0.026	30.992	0.008	0.008	0.000	0.000	0.000	0.000
93	X	94	ALA	0	0.064	0.037	33.973	-0.006	-0.006	0.000	0.000	0.000	0.000
94	X	95	ARG	1	0.840	0.930	36.503	0.035	0.035	0.000	0.000	0.000	0.000
95	X	96	VAL	0	0.032	0.019	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
96	X	97	GLN	0	-0.086	-0.044	42.091	0.005	0.005	0.000	0.000	0.000	0.000
97	X	98	GLY	0	-0.023	-0.026	45.245	0.002	0.002	0.000	0.000	0.000	0.000
98	X	99	GLU	-1	-0.944	-0.961	45.669	-0.017	-0.017	0.000	0.000	0.000	0.000
99	X	100	ILE	0	-0.026	-0.038	40.772	-0.003	-0.003	0.000	0.000	0.000	0.000
100	X	101	PRO	0	-0.025	-0.014	43.231	0.001	0.001	0.000	0.000	0.000	0.000
101	X	102	GLU	-1	-0.887	-0.946	41.379	-0.027	-0.027	0.000	0.000	0.000	0.000
102	X	103	ASN	0	-0.059	-0.015	39.562	-0.001	-0.001	0.000	0.000	0.000	0.000
103	X	104	ALA	0	-0.051	-0.028	40.231	-0.002	-0.002	0.000	0.000	0.000	0.000
104	X	105	ASP	-1	-0.751	-0.863	38.833	-0.063	-0.063	0.000	0.000	0.000	0.000
105	X	106	LEU	0	0.064	0.030	36.879	0.003	0.003	0.000	0.000	0.000	0.000
106	X	107	LYS	1	0.892	0.945	39.574	0.068	0.068	0.000	0.000	0.000	0.000
107	X	108	THR	0	-0.085	-0.042	42.941	0.004	0.004	0.000	0.000	0.000	0.000
108	X	109	LEU	0	-0.080	-0.053	37.598	0.003	0.003	0.000	0.000	0.000	0.000
109	X	110	VAL	0	-0.034	-0.012	39.815	0.002	0.002	0.000	0.000	0.000	0.000
110	X	111	GLY	0	-0.082	-0.073	42.765	0.001	0.001	0.000	0.000	0.000	0.000
111	X	112	ASN	0	-0.001	-0.039	45.338	-0.003	-0.003	0.000	0.000	0.000	0.000
112	X	113	GLY	0	-0.055	-0.039	44.306	-0.001	-0.001	0.000	0.000	0.000	0.000
113	X	114	TYR	0	0.002	0.010	42.144	0.000	0.000	0.000	0.000	0.000	0.000
114	X	115	VAL	0	0.033	0.015	35.645	0.001	0.001	0.000	0.000	0.000	0.000
115	X	116	VAL	0	-0.119	-0.049	38.171	0.000	0.000	0.000	0.000	0.000	0.000
116	X	117	ILE	0	0.032	0.011	33.218	-0.002	-0.002	0.000	0.000	0.000	0.000
117	X	118	THR	0	-0.041	-0.007	35.494	0.003	0.003	0.000	0.000	0.000	0.000
118	X	119	ILE	0	0.037	0.014	32.128	-0.003	-0.003	0.000	0.000	0.000	0.000
119	X	120	THR	0	-0.112	-0.090	33.975	0.008	0.008	0.000	0.000	0.000	0.000
120	X	121	PRO	0	0.028	0.037	32.630	0.001	0.001	0.000	0.000	0.000	0.000
121	X	122	SER	0	0.032	-0.032	31.865	0.005	0.005	0.000	0.000	0.000	0.000
122	X	123	GLU	-1	-1.028	-0.984	33.982	-0.062	-0.062	0.000	0.000	0.000	0.000
123	X	124	GLY	0	0.066	0.033	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
124	X	125	GLU	-1	-1.007	-0.990	38.716	-0.074	-0.074	0.000	0.000	0.000	0.000
125	X	126	ARG	1	0.917	0.952	37.892	0.059	0.059	0.000	0.000	0.000	0.000
126	X	127	TYR	0	-0.002	-0.009	35.808	-0.001	-0.001	0.000	0.000	0.000	0.000
127	X	128	GLN	0	0.024	0.011	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
128	X	129	GLY	0	0.050	0.032	37.882	0.000	0.000	0.000	0.000	0.000	0.000
129	X	130	VAL	0	-0.068	-0.034	38.875	0.001	0.001	0.000	0.000	0.000	0.000
130	X	131	VAL	0	0.045	0.032	37.436	0.002	0.002	0.000	0.000	0.000	0.000
131	X	132	GLY	0	0.038	0.007	40.549	0.002	0.002	0.000	0.000	0.000	0.000
132	X	133	LEU	0	-0.006	-0.003	39.421	-0.004	-0.004	0.000	0.000	0.000	0.000
133	X	134	GLU	-1	-0.912	-0.955	42.075	-0.060	-0.060	0.000	0.000	0.000	0.000
134	X	135	GLY	0	0.003	0.004	39.771	0.002	0.002	0.000	0.000	0.000	0.000
135	X	136	ASP	-1	-0.947	-0.997	38.439	-0.081	-0.081	0.000	0.000	0.000	0.000
136	X	137	THR	0	-0.002	0.022	33.224	-0.001	-0.001	0.000	0.000	0.000	0.000
137	X	138	LEU	0	0.043	0.060	31.531	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	139	ALA	0	0.019	-0.025	30.350	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	140	ALA	0	0.024	0.016	32.231	-0.003	-0.003	0.000	0.000	0.000	0.000
140	X	141	ASP	-1	-0.852	-0.947	35.303	-0.087	-0.087	0.000	0.000	0.000	0.000
141	X	142	LEU	0	0.006	0.007	31.493	0.000	0.000	0.000	0.000	0.000	0.000
142	X	143	GLU	-1	-0.798	-0.883	32.142	-0.142	-0.142	0.000	0.000	0.000	0.000
143	X	144	ASP	-1	-0.922	-0.975	34.453	-0.086	-0.086	0.000	0.000	0.000	0.000
144	X	145	TYR	0	-0.039	-0.026	36.047	0.006	0.006	0.000	0.000	0.000	0.000
145	X	146	PHE	0	-0.028	-0.061	32.147	0.001	0.001	0.000	0.000	0.000	0.000
146	X	147	MET	0	-0.021	0.014	36.289	0.000	0.000	0.000	0.000	0.000	0.000
147	X	148	ARG	1	0.837	0.918	38.580	0.085	0.085	0.000	0.000	0.000	0.000
148	X	149	SER	0	-0.035	-0.024	40.288	0.002	0.002	0.000	0.000	0.000	0.000
149	X	150	GLU	-1	-0.944	-0.960	35.708	-0.107	-0.107	0.000	0.000	0.000	0.000
150	X	151	GLU	-1	-1.011	-0.977	38.387	-0.089	-0.089	0.000	0.000	0.000	0.000
151	X	152	LEU	0	-0.057	-0.020	31.662	-0.003	-0.003	0.000	0.000	0.000	0.000
152	X	153	PRO	0	-0.011	-0.002	33.801	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	154	THR	0	0.019	-0.014	29.675	-0.015	-0.015	0.000	0.000	0.000	0.000
154	X	155	ARG	1	0.840	0.904	29.075	0.156	0.156	0.000	0.000	0.000	0.000
155	X	156	LEU	0	0.013	0.018	27.529	-0.017	-0.017	0.000	0.000	0.000	0.000
156	X	157	PHE	0	0.003	-0.012	24.710	0.014	0.014	0.000	0.000	0.000	0.000
157	X	158	ILE	0	0.023	0.024	24.691	-0.021	-0.021	0.000	0.000	0.000	0.000
158	X	159	ARG	1	0.828	0.923	23.395	0.191	0.191	0.000	0.000	0.000	0.000
159	X	160	THR	0	0.029	0.005	24.234	-0.008	-0.008	0.000	0.000	0.000	0.000
160	X	161	GLY	0	-0.033	-0.017	25.098	0.006	0.006	0.000	0.000	0.000	0.000
161	X	162	ASP	-1	-0.901	-0.953	24.764	-0.050	-0.050	0.000	0.000	0.000	0.000
162	X	163	VAL	0	0.017	0.011	18.258	-0.005	-0.005	0.000	0.000	0.000	0.000
163	X	164	ASP	-1	-0.925	-0.956	18.660	0.053	0.053	0.000	0.000	0.000	0.000
164	X	165	GLY	0	-0.094	-0.042	22.210	0.015	0.015	0.000	0.000	0.000	0.000
165	X	166	LYS	1	0.888	0.944	20.412	-0.063	-0.063	0.000	0.000	0.000	0.000
166	X	167	PRO	0	0.047	0.029	23.814	-0.010	-0.010	0.000	0.000	0.000	0.000
167	X	168	ALA	0	-0.028	-0.037	20.867	-0.001	-0.001	0.000	0.000	0.000	0.000
168	X	169	ALA	0	0.029	-0.019	21.616	0.008	0.008	0.000	0.000	0.000	0.000
169	X	170	GLY	0	0.066	0.022	20.170	-0.022	-0.022	0.000	0.000	0.000	0.000
170	X	171	GLY	0	-0.054	-0.040	20.459	0.032	0.032	0.000	0.000	0.000	0.000
171	X	172	MET	0	0.005	-0.002	20.201	-0.042	-0.042	0.000	0.000	0.000	0.000
172	X	173	LEU	0	-0.037	0.026	22.476	0.030	0.030	0.000	0.000	0.000	0.000
173	X	174	LEU	0	0.013	0.014	23.817	-0.024	-0.024	0.000	0.000	0.000	0.000
174	X	175	GLN	0	-0.007	-0.017	26.442	0.004	0.004	0.000	0.000	0.000	0.000
175	X	176	VAL	0	-0.013	0.019	28.580	-0.010	-0.010	0.000	0.000	0.000	0.000
176	X	177	MET	0	-0.019	0.003	27.101	-0.006	-0.006	0.000	0.000	0.000	0.000
177	X	178	PRO	0	0.042	0.035	30.026	0.010	0.010	0.000	0.000	0.000	0.000
178	X	179	ALA	0	-0.045	-0.051	33.285	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	180	GLN	0	0.013	-0.001	28.910	0.001	0.001	0.000	0.000	0.000	0.000
180	X	181	ASN	0	-0.087	-0.047	34.097	0.002	0.002	0.000	0.000	0.000	0.000
181	X	182	ALA	0	0.056	0.044	31.826	0.004	0.004	0.000	0.000	0.000	0.000
182	X	183	GLN	0	-0.050	-0.026	33.729	0.011	0.011	0.000	0.000	0.000	0.000
183	X	184	GLN	0	0.034	0.028	34.068	-0.009	-0.009	0.000	0.000	0.000	0.000
184	X	185	ASP	-1	-0.915	-0.965	34.330	-0.123	-0.123	0.000	0.000	0.000	0.000
185	X	186	ASP	-1	-0.832	-0.931	30.363	-0.157	-0.157	0.000	0.000	0.000	0.000
186	X	187	PHE	0	-0.043	0.000	29.736	-0.013	-0.013	0.000	0.000	0.000	0.000
187	X	188	ASP	-1	-0.843	-0.918	30.447	-0.136	-0.136	0.000	0.000	0.000	0.000
188	X	189	HIS	0	-0.027	0.004	30.294	-0.004	-0.004	0.000	0.000	0.000	0.000
189	X	190	LEU	0	0.075	0.026	24.726	-0.009	-0.009	0.000	0.000	0.000	0.000
190	X	191	ALA	0	-0.030	-0.037	26.803	-0.013	-0.013	0.000	0.000	0.000	0.000
191	X	192	THR	0	-0.077	-0.050	28.535	0.002	0.002	0.000	0.000	0.000	0.000
192	X	193	LEU	0	-0.023	-0.004	23.714	0.002	0.002	0.000	0.000	0.000	0.000
193	X	194	THR	0	-0.032	0.012	23.323	-0.012	-0.012	0.000	0.000	0.000	0.000
194	X	195	GLU	-1	-0.925	-0.949	24.886	-0.148	-0.148	0.000	0.000	0.000	0.000
195	X	196	THR	0	-0.172	-0.124	25.021	0.003	0.003	0.000	0.000	0.000	0.000
196	X	197	ILE	0	-0.043	-0.003	19.648	0.001	0.001	0.000	0.000	0.000	0.000
197	X	198	LYS	1	0.907	0.942	22.249	0.192	0.192	0.000	0.000	0.000	0.000
198	X	199	THR	0	0.014	-0.016	21.484	-0.015	-0.015	0.000	0.000	0.000	0.000
199	X	200	GLU	-1	-0.907	-0.956	19.978	-0.174	-0.174	0.000	0.000	0.000	0.000
200	X	201	GLU	-1	-0.813	-0.925	18.017	-0.275	-0.275	0.000	0.000	0.000	0.000
201	X	202	LEU	0	0.003	-0.002	16.782	-0.036	-0.036	0.000	0.000	0.000	0.000
202	X	203	LEU	0	-0.073	-0.025	16.994	-0.031	-0.031	0.000	0.000	0.000	0.000
203	X	204	THR	0	-0.026	0.004	15.585	-0.010	-0.010	0.000	0.000	0.000	0.000
204	X	205	LEU	0	-0.047	-0.009	13.168	-0.019	-0.019	0.000	0.000	0.000	0.000
205	X	206	PRO	0	0.017	0.019	8.437	-0.030	-0.030	0.000	0.000	0.000	0.000
206	X	207	ALA	0	0.092	0.053	10.419	0.000	0.000	0.000	0.000	0.000	0.000
207	X	208	ASN	0	0.065	0.013	8.086	-0.049	-0.049	0.000	0.000	0.000	0.000
208	X	209	GLU	-1	-0.888	-0.925	10.754	-0.457	-0.457	0.000	0.000	0.000	0.000
209	X	210	VAL	0	-0.015	0.000	12.044	0.108	0.108	0.000	0.000	0.000	0.000
210	X	211	LEU	0	-0.002	-0.011	13.847	0.059	0.059	0.000	0.000	0.000	0.000
211	X	212	TRP	0	-0.025	0.001	13.400	0.072	0.072	0.000	0.000	0.000	0.000
212	X	213	ARG	1	0.799	0.863	15.417	0.410	0.410	0.000	0.000	0.000	0.000
213	X	214	LEU	0	-0.042	0.004	17.757	0.044	0.044	0.000	0.000	0.000	0.000
214	X	215	TYR	0	0.053	-0.003	18.728	0.024	0.024	0.000	0.000	0.000	0.000
215	X	216	HIS	1	0.848	0.927	17.687	0.303	0.303	0.000	0.000	0.000	0.000
216	X	217	GLU	-1	-1.035	-1.004	18.618	-0.216	-0.216	0.000	0.000	0.000	0.000
217	X	218	GLU	-1	-0.894	-0.953	20.588	-0.229	-0.229	0.000	0.000	0.000	0.000
218	X	219	GLU	-1	-1.016	-0.982	20.039	-0.341	-0.341	0.000	0.000	0.000	0.000
219	X	220	VAL	0	-0.004	-0.024	16.485	0.008	0.008	0.000	0.000	0.000	0.000
220	X	221	THR	0	-0.077	-0.074	17.220	-0.038	-0.038	0.000	0.000	0.000	0.000
221	X	222	VAL	0	-0.041	-0.033	12.286	0.015	0.015	0.000	0.000	0.000	0.000
222	X	223	TYR	0	-0.055	-0.023	14.038	-0.014	-0.014	0.000	0.000	0.000	0.000
223	X	224	ASP	-1	-0.923	-0.977	12.004	-0.794	-0.794	0.000	0.000	0.000	0.000
224	X	225	PRO	0	-0.072	-0.020	9.588	0.081	0.081	0.000	0.000	0.000	0.000
225	X	226	GLN	0	0.068	0.022	12.893	0.049	0.049	0.000	0.000	0.000	0.000
226	X	227	ASP	-1	-0.858	-0.922	13.296	-0.455	-0.455	0.000	0.000	0.000	0.000
227	X	228	VAL	0	-0.046	-0.017	15.329	0.036	0.036	0.000	0.000	0.000	0.000
228	X	229	GLU	-1	-0.877	-0.939	17.376	-0.129	-0.129	0.000	0.000	0.000	0.000
229	X	230	PHE	0	0.011	0.021	19.780	0.003	0.003	0.000	0.000	0.000	0.000
230	X	231	LYS	1	0.964	0.990	22.806	0.067	0.067	0.000	0.000	0.000	0.000
231	X	232	CYS	0	-0.060	-0.034	25.487	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(X:2:ILE)