FMO DATABASE

FMODB ID: QVG4Y

Calculation Name: 2IT2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IT2

Chain ID: A

ChEMBL ID:

UniProt ID: O58796

Base Structure: X-ray

Registration Date: 2023-09-23

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2176383.918732
FMO2-HF: Nuclear repulsion	2097570.286382
FMO2-HF: Total energy	-78813.63235
FMO2-MP2: Total energy	-79042.023381

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.
-4.816	-0.747	2.019	-1.866	-4.219	0.007

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 : 0.050 / q_NPA : 0.022

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	0.042	0.011	2.585	-3.310	-0.495	1.999	-1.406	-3.408	0.005
4	A	4	TYR	0	0.038	0.011	5.377	0.051	0.123	-0.001	-0.003	-0.067	0.000
5	A	5	MET	0	0.024	0.013	8.161	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.935	0.961	5.357	-0.343	-0.343	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.005	0.013	6.365	-0.289	-0.289	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.019	0.009	8.253	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.848	-0.909	4.513	-0.247	-0.143	-0.001	-0.009	-0.093	0.000
10	A	10	ASN	0	-0.003	-0.018	8.153	0.041	0.041	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.038	0.019	10.798	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.826	-0.884	13.144	0.076	0.076	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.893	0.936	14.280	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.027	0.007	13.752	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.843	0.925	15.848	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.844	0.907	18.720	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.791	-0.892	17.533	0.081	0.081	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.027	0.011	19.265	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.002	-0.002	21.082	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.018	-0.010	23.822	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.027	-0.026	22.669	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.018	-0.002	25.205	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.809	-0.906	26.980	0.057	0.057	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.072	-0.035	27.280	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.023	0.017	28.805	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.018	-0.027	30.638	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.916	0.969	32.279	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.773	0.876	31.819	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.040	0.036	35.409	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.868	-0.915	31.507	0.066	0.066	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.045	-0.037	29.817	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.729	-0.842	31.462	0.077	0.077	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.813	-0.923	33.543	0.059	0.059	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.843	-0.910	34.884	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.058	-0.036	28.477	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.014	0.031	30.753	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.002	-0.004	31.446	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.023	0.007	28.101	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.025	0.014	25.780	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.877	0.937	26.683	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.841	0.916	28.003	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.017	0.010	22.632	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.027	-0.040	22.895	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.065	-0.033	23.836	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.008	0.013	22.172	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.804	-0.890	19.652	0.128	0.128	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.024	-0.043	17.388	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.023	-0.040	16.933	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.032	0.021	14.417	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.013	0.023	19.206	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.028	-0.032	17.341	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.014	0.013	20.599	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.031	-0.031	22.473	0.009	0.009	0.000	0.000	0.000	0.000
54	A	54	CYS	0	-0.063	-0.019	25.390	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.035	-0.041	29.104	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.040	0.010	31.924	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.889	0.924	29.954	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.072	0.040	35.425	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.073	-0.043	36.732	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.045	0.027	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.020	0.000	34.856	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.669	-0.793	39.603	0.043	0.043	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.004	-0.006	35.717	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.030	0.032	36.592	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.013	0.007	34.118	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.822	0.908	35.887	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	74	TRP	0	0.006	-0.014	32.182	0.000	0.000	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.075	-0.027	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.015	0.007	40.835	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	77	LYN	0	-0.017	0.003	33.876	0.006	0.006	0.000	0.000	0.000	0.000
71	A	78	TRP	0	-0.004	0.000	38.386	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	HIS	0	-0.024	0.002	35.744	0.001	0.001	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.794	0.855	37.174	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	81	GLU	-1	-0.834	-0.912	40.429	0.048	0.048	0.000	0.000	0.000	0.000
75	A	82	VAL	0	-0.049	-0.026	42.566	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	SER	0	0.014	-0.013	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	LEU	0	0.029	0.007	48.220	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	TYR	0	0.027	-0.017	50.155	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.722	-0.796	46.036	0.042	0.042	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.011	0.007	44.785	0.001	0.001	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.025	0.010	46.955	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.845	-0.903	49.116	0.032	0.032	0.000	0.000	0.000	0.000
83	A	90	ALA	0	-0.021	-0.001	44.255	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	ILE	0	0.040	0.010	46.314	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.895	0.944	47.558	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	93	LYS	1	0.790	0.883	46.271	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	94	HIS	0	-0.058	-0.021	44.782	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.817	0.886	45.930	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	96	SER	0	0.004	0.008	43.327	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	97	GLY	0	0.019	0.013	41.765	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	GLN	0	0.011	-0.002	40.072	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.011	0.003	40.978	0.003	0.003	0.000	0.000	0.000	0.000
93	A	100	TRP	0	-0.004	-0.017	38.892	0.000	0.000	0.000	0.000	0.000	0.000
94	A	101	PHE	0	0.024	0.010	40.470	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.059	-0.029	34.713	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	VAL	0	0.028	0.012	36.891	0.000	0.000	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.772	0.845	31.024	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	105	SER	0	0.037	-0.002	29.724	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	PRO	0	-0.036	0.011	29.747	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.048	-0.012	23.634	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.056	0.022	23.848	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	109	HIS	0	-0.024	-0.017	18.515	0.015	0.015	0.000	0.000	0.000	0.000
103	A	110	VAL	0	0.001	-0.002	18.646	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.027	0.034	14.842	0.022	0.022	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.004	-0.016	13.784	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.835	0.907	12.191	-0.137	-0.137	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.038	-0.044	10.779	0.001	0.001	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.033	0.005	11.571	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.775	-0.863	13.177	0.126	0.126	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.755	-0.828	15.606	0.144	0.144	0.000	0.000	0.000	0.000
111	A	118	ALA	0	0.016	0.022	14.583	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	119	VAL	0	0.023	-0.001	16.317	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.855	0.932	18.717	-0.123	-0.123	0.000	0.000	0.000	0.000
114	A	121	LEU	0	0.013	0.017	19.659	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	122	VAL	0	-0.002	0.004	19.050	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	123	ASN	0	0.035	0.011	21.963	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.002	0.018	24.535	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	125	ALA	0	0.061	0.035	24.878	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	126	VAL	0	0.026	0.010	24.982	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	127	SER	0	-0.077	-0.044	27.638	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	128	CYS	0	-0.025	0.004	29.978	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	129	GLY	0	0.066	0.023	30.821	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	130	PHE	0	-0.042	-0.009	27.459	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.911	0.948	27.004	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	132	TYR	0	0.015	0.029	25.590	0.002	0.002	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.006	-0.028	23.078	0.012	0.012	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.116	-0.065	18.747	0.016	0.016	0.000	0.000	0.000	0.000
128	A	135	ILE	0	0.032	0.013	13.170	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.889	0.950	15.089	-0.238	-0.238	0.000	0.000	0.000	0.000
130	A	137	SER	0	0.017	-0.002	10.712	0.081	0.081	0.000	0.000	0.000	0.000
131	A	138	ILE	0	0.005	-0.006	11.241	-0.110	-0.110	0.000	0.000	0.000	0.000
132	A	139	SER	0	0.062	0.020	10.604	0.170	0.170	0.000	0.000	0.000	0.000
133	A	140	ASN	0	-0.043	-0.001	10.666	0.110	0.110	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.832	0.887	4.770	-0.623	-0.555	-0.001	-0.001	-0.066	0.000
135	A	142	LYS	1	0.839	0.923	3.290	0.356	1.366	0.023	-0.447	-0.585	0.002
136	A	143	LEU	0	0.006	0.010	7.861	-0.140	-0.140	0.000	0.000	0.000	0.000
137	A	144	ILE	0	0.008	0.023	10.640	-0.070	-0.070	0.000	0.000	0.000	0.000
138	A	145	VAL	0	0.002	0.010	14.106	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.741	-0.835	17.402	0.198	0.198	0.000	0.000	0.000	0.000
140	A	147	ILE	0	0.009	0.001	20.318	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.849	0.908	22.536	-0.155	-0.155	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.024	-0.033	26.804	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	150	THR	0	-0.015	-0.035	30.129	0.005	0.005	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.775	-0.838	32.170	0.076	0.076	0.000	0.000	0.000	0.000
145	A	152	ARG	1	0.792	0.858	30.405	-0.092	-0.092	0.000	0.000	0.000	0.000
146	A	153	MET	0	0.004	0.008	34.584	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.732	-0.803	34.895	0.083	0.083	0.000	0.000	0.000	0.000
148	A	155	VAL	0	0.026	0.003	38.127	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.019	0.028	41.833	0.000	0.000	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.035	-0.037	43.201	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.070	0.029	45.654	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.907	-0.962	44.381	0.046	0.046	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.060	-0.029	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	GLY	0	0.008	0.008	47.649	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.900	-0.921	49.808	0.029	0.029	0.000	0.000	0.000	0.000
156	A	163	ILE	0	-0.071	-0.051	49.202	0.003	0.003	0.000	0.000	0.000	0.000
157	A	164	PHE	0	-0.015	-0.008	46.966	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	VAL	0	-0.023	-0.007	48.996	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	GLY	0	0.069	0.030	52.143	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-0.861	-0.929	53.210	0.031	0.031	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.831	-0.906	53.437	0.031	0.031	0.000	0.000	0.000	0.000
162	A	169	TYR	0	-0.008	-0.008	46.783	0.001	0.001	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.021	0.003	47.077	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	ASN	0	0.013	0.005	48.777	0.002	0.002	0.000	0.000	0.000	0.000
165	A	172	LYS	1	0.903	0.945	49.619	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.015	0.000	44.242	0.002	0.002	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.001	-0.008	44.946	0.003	0.003	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.934	-0.958	45.468	0.039	0.039	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.033	0.011	43.107	0.002	0.002	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.009	-0.009	41.423	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	ASN	0	0.017	-0.003	41.191	0.005	0.005	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.778	-0.877	42.577	0.046	0.046	0.000	0.000	0.000	0.000
173	A	180	GLN	0	-0.073	-0.043	38.152	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	MET	0	-0.034	0.004	37.515	0.005	0.005	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.810	0.887	38.665	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	183	ARG	1	0.938	0.973	38.509	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.031	-0.016	34.144	0.004	0.004	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.896	0.935	35.045	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.854	-0.899	36.994	0.060	0.060	0.000	0.000	0.000	0.000
180	A	187	LYS	1	0.777	0.892	33.008	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.009	-0.004	30.668	0.003	0.003	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.882	0.927	33.178	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	190	ARG	1	0.797	0.885	34.224	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	191	LEU	0	0.041	0.024	27.321	0.000	0.000	0.000	0.000	0.000	0.000
185	A	192	GLU	-1	-0.796	-0.874	30.686	0.065	0.065	0.000	0.000	0.000	0.000
186	A	193	SER	0	-0.049	-0.027	31.980	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	194	LYS	1	0.861	0.909	31.098	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	195	ILE	0	0.021	0.009	24.736	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	ASN	0	0.031	0.014	26.846	0.005	0.005	0.000	0.000	0.000	0.000
190	A	197	ALA	0	-0.017	-0.004	28.288	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.034	-0.008	22.398	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	ASN	0	-0.028	-0.015	23.287	0.009	0.009	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.835	0.904	18.765	-0.128	-0.128	0.000	0.000	0.000	0.000

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