FMO DATABASE

FMODB ID: NN7QQ

Calculation Name: 2D7J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D7J

Chain ID: A

ChEMBL ID:

UniProt ID: O59071

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	OptHSide
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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2215622.517549
FMO2-HF: Nuclear repulsion	2140169.800037
FMO2-HF: Total energy	-75452.717512
FMO2-MP2: Total energy	-75671.181409

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:2:MET)

Summations of interaction energy for fragment #1(A:2: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.
-28.644	-14.669	21.075	-11.337	-23.712	-0.075

Interaction energy analysis for fragmet #1(A:2:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.004

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	4	VAL	0	0.054	0.025	2.383	1.263	3.882	1.860	-1.166	-3.313	-0.004
4	A	5	ILE	0	-0.028	-0.009	4.622	-1.409	-1.292	0.007	-0.009	-0.114	0.000
5	A	6	MET	0	0.000	-0.002	7.895	0.033	0.033	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.860	-0.941	10.557	0.465	0.465	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.022	-0.026	13.183	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.052	0.019	16.385	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.040	-0.010	17.711	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.017	-0.004	18.358	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.036	-0.024	18.239	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.067	0.041	12.267	0.023	0.023	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.056	0.016	12.944	0.097	0.097	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.906	0.960	13.598	-0.257	-0.257	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.063	0.050	10.764	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.008	-0.014	5.957	-0.334	-0.334	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.931	0.949	10.240	-0.397	-0.397	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.015	0.002	12.773	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.028	0.020	6.879	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.879	0.929	7.135	-0.334	-0.334	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.091	-0.029	9.940	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.012	-0.011	10.347	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.032	0.004	9.608	-0.045	-0.045	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.004	-0.004	4.343	-0.334	-0.236	-0.001	-0.009	-0.087	0.000
25	A	26	GLU	-1	-0.857	-0.924	2.345	-12.686	-9.573	6.217	-3.648	-5.683	-0.044
26	A	27	THR	0	-0.016	-0.024	2.524	-1.529	0.344	2.674	-2.190	-2.357	-0.015
27	A	28	LYS	1	0.899	0.953	2.046	-1.579	-2.333	6.490	-1.111	-4.625	0.008
28	A	29	ILE	0	-0.005	0.018	4.537	0.255	0.385	-0.001	0.008	-0.137	0.000
29	A	30	ILE	0	-0.014	-0.004	6.473	-0.094	-0.094	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.057	0.018	9.246	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.031	0.025	12.121	0.017	0.017	0.000	0.000	0.000	0.000
32	A	33	THR	0	0.019	0.013	13.949	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.049	-0.022	9.665	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.046	0.024	13.042	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.097	0.047	11.948	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.836	-0.898	11.141	-0.342	-0.342	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.929	-0.970	10.145	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.004	-0.012	6.950	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.830	0.901	6.344	0.030	0.030	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.035	-0.023	7.471	-0.277	-0.277	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.054	-0.018	2.836	-1.314	-0.098	0.583	-0.273	-1.527	0.000
42	A	43	ASN	0	-0.065	-0.019	2.621	-5.495	-3.598	0.691	-1.082	-1.506	-0.015
43	A	44	PRO	0	0.034	0.020	2.088	-2.418	-0.721	2.221	-1.840	-2.077	-0.009
44	A	45	LYS	1	0.877	0.913	2.919	-1.153	0.545	0.336	0.032	-2.066	0.004
45	A	46	GLY	0	0.071	0.031	4.414	-0.538	-0.271	-0.001	-0.036	-0.230	0.000
46	A	47	ILE	0	-0.056	-0.021	4.853	-0.289	-0.285	-0.001	-0.013	0.010	0.000
47	A	48	ILE	0	0.006	0.007	7.361	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.034	0.027	10.032	0.126	0.126	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.044	0.009	12.901	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.008	0.004	14.459	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.009	-0.016	17.537	0.042	0.042	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.030	-0.008	20.218	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.056	0.023	22.703	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.029	0.006	22.328	0.016	0.016	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.970	-0.968	23.309	0.128	0.128	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.064	-0.035	19.413	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.002	-0.015	18.304	0.027	0.027	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.011	0.009	16.943	0.032	0.032	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.034	-0.040	14.291	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.035	-0.008	13.832	0.023	0.023	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.797	-0.910	14.903	0.203	0.203	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.809	0.905	15.929	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.000	-0.011	10.768	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.062	-0.021	13.688	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.924	-0.958	16.126	0.055	0.055	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.017	0.013	15.233	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.011	-0.016	12.591	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.889	-0.949	13.868	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.887	-0.914	13.280	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.129	-0.076	8.191	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.083	-0.056	10.469	0.035	0.035	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.005	0.015	7.019	0.068	0.068	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.024	0.017	8.827	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.014	-0.002	9.423	0.032	0.032	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.002	0.005	11.428	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.009	0.003	12.847	0.073	0.073	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.005	-0.013	14.322	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	79	CYS	0	-0.070	-0.035	17.436	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.056	0.036	19.532	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.040	0.017	16.601	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.003	0.004	17.511	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.029	-0.032	19.732	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.033	-0.007	16.556	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	85	ILE	0	0.011	0.006	15.353	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.008	-0.004	19.582	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.967	0.979	23.192	-0.146	-0.146	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.008	0.004	20.379	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.009	-0.013	18.121	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.014	0.016	23.575	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.017	0.021	26.209	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.742	0.848	27.859	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.025	0.015	25.304	0.005	0.005	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.056	-0.025	28.716	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	95	ARG	1	1.024	1.007	30.770	-0.092	-0.092	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.009	-0.006	32.140	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.971	-0.965	33.269	0.085	0.085	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.936	0.935	33.373	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.003	0.001	31.821	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.878	-0.897	30.792	0.112	0.112	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.007	-0.012	24.087	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.060	-0.034	29.440	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.011	-0.004	27.349	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.036	-0.014	29.187	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.828	-0.904	29.397	0.109	0.109	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.013	-0.003	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.792	-0.876	29.242	0.083	0.083	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.023	-0.020	23.898	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.068	-0.048	27.159	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.814	-0.888	25.177	0.115	0.115	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.901	-0.959	23.067	0.119	0.119	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.800	-0.917	19.533	0.202	0.202	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.813	-0.885	15.894	0.183	0.183	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.004	-0.015	14.597	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.002	-0.006	16.859	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.942	0.990	18.226	-0.133	-0.133	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.030	-0.020	19.932	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.047	-0.003	19.514	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.002	-0.020	23.433	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.918	0.962	26.186	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.847	0.927	28.817	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.020	0.023	23.287	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.828	0.900	27.477	-0.104	-0.104	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.022	-0.012	24.150	0.009	0.009	0.000	0.000	0.000	0.000
124	A	125	TRP	0	0.022	0.000	23.620	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	126	GLH	0	-0.033	-0.080	24.236	0.018	0.018	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.010	-0.020	26.188	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	128	HIS	1	0.863	0.937	27.547	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.005	0.013	28.736	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.884	-0.947	27.464	0.128	0.128	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.769	-0.878	27.026	0.132	0.132	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.039	0.017	24.520	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.738	0.852	27.701	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.857	-0.899	29.911	0.081	0.081	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.020	0.003	25.995	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.021	-0.007	23.768	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.001	-0.007	26.932	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.870	0.931	25.181	-0.076	-0.076	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.000	0.016	19.925	0.011	0.011	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.863	0.926	22.739	-0.144	-0.144	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.018	-0.014	24.889	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.027	-0.008	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.020	-0.020	24.936	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.867	0.934	26.618	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.001	-0.049	29.674	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.933	-0.965	31.905	0.079	0.079	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.020	-0.004	33.470	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.082	-0.040	29.760	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.028	0.009	31.065	0.004	0.004	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.004	-0.005	25.710	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.706	-0.779	25.960	0.161	0.161	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.030	-0.026	21.681	0.019	0.019	0.000	0.000	0.000	0.000
152	A	153	MET	0	-0.060	-0.012	20.818	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.865	0.934	17.965	-0.160	-0.160	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.053	0.046	19.587	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.925	-0.996	21.329	0.103	0.103	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.866	-0.924	22.288	0.086	0.086	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.002	0.016	17.217	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.025	0.010	13.726	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.020	0.005	14.167	0.039	0.039	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.061	-0.069	14.263	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.005	0.009	16.437	0.029	0.029	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.018	-0.005	17.939	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.024	-0.002	20.461	0.025	0.025	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.005	-0.007	20.250	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	HIS	1	0.813	0.879	18.812	-0.279	-0.279	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.027	0.028	16.220	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.730	-0.861	15.383	0.376	0.376	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.127	-0.061	16.965	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.051	0.022	20.575	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	171	HIS	0	-0.061	-0.036	21.958	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.009	0.003	21.591	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.789	-0.870	22.775	0.119	0.119	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.871	0.917	21.045	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.023	0.019	19.288	0.010	0.010	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.897	-0.959	15.545	0.201	0.201	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.876	-0.935	14.932	0.147	0.147	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.040	0.033	15.663	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.008	-0.005	11.774	0.028	0.028	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.928	0.966	11.120	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.063	-0.039	11.294	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.045	0.027	9.025	0.013	0.013	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.008	-0.011	7.031	0.042	0.042	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.842	0.917	7.356	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.004	0.006	9.914	0.009	0.009	0.000	0.000	0.000	0.000
185	A	186	CYS	0	-0.064	-0.017	5.622	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.054	-0.019	6.716	0.370	0.370	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.961	-0.961	7.402	0.087	0.087	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.027	-0.012	11.067	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:MET)