FMO DATABASE

FMODB ID: 3Q39L

Calculation Name: 3NI7-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NI7

Chain ID: A

ChEMBL ID:

UniProt ID: Q82XH4

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	180
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1971859.144424
FMO2-HF: Nuclear repulsion	1898139.211015
FMO2-HF: Total energy	-73719.933409
FMO2-MP2: Total energy	-73933.306385

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
1.218	2.57	0.095	-0.69	-0.756	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.034

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	7	PRO	0	-0.010	0.009	3.162	0.526	1.878	0.095	-0.690	-0.756	-0.001
4	A	8	MET	0	0.015	0.009	6.079	0.251	0.251	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.972	0.986	7.460	1.191	1.191	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.876	-0.961	7.026	-0.841	-0.841	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.066	0.032	9.684	0.167	0.167	0.000	0.000	0.000	0.000
8	A	12	ILE	0	-0.029	0.021	11.925	0.100	0.100	0.000	0.000	0.000	0.000
9	A	13	VAL	0	0.002	0.003	12.724	0.081	0.081	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.814	-0.894	13.122	-0.218	-0.218	0.000	0.000	0.000	0.000
11	A	15	THR	0	-0.021	-0.011	15.524	0.061	0.061	0.000	0.000	0.000	0.000
12	A	16	ALA	0	-0.034	-0.036	17.356	0.034	0.034	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.030	-0.011	18.024	0.033	0.033	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.921	-0.977	18.304	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.013	-0.003	21.593	0.016	0.016	0.000	0.000	0.000	0.000
16	A	20	ALA	0	0.021	0.012	23.098	0.013	0.013	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.058	-0.021	24.215	0.014	0.014	0.000	0.000	0.000	0.000
18	A	22	HIS	0	-0.025	-0.017	24.698	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.017	0.006	27.413	0.005	0.005	0.000	0.000	0.000	0.000
20	A	24	SER	0	-0.009	-0.028	28.442	0.004	0.004	0.000	0.000	0.000	0.000
21	A	25	TRP	0	0.130	0.065	20.957	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.940	-0.950	26.566	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	27	ALA	0	0.059	0.034	29.069	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	28	VAL	0	0.000	0.005	22.338	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.820	0.897	25.048	0.115	0.115	0.000	0.000	0.000	0.000
26	A	30	LEU	0	0.078	0.023	19.567	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.029	0.011	21.419	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.828	-0.911	23.368	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.051	-0.012	17.522	0.005	0.005	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.021	0.002	19.152	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.005	0.006	20.200	0.010	0.010	0.000	0.000	0.000	0.000
32	A	36	ARG	1	0.844	0.912	19.707	0.138	0.138	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.035	-0.025	14.635	0.007	0.007	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.061	-0.006	17.802	0.005	0.005	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.003	0.005	15.526	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	SER	0	0.001	-0.001	18.916	0.003	0.003	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.018	-0.008	19.169	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.916	-0.964	19.962	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	43	GLU	-1	-0.891	-0.962	14.771	-0.264	-0.264	0.000	0.000	0.000	0.000
40	A	44	ILE	0	-0.025	-0.010	15.207	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.880	0.929	15.894	0.170	0.170	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.052	-0.006	13.743	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	TYR	0	-0.049	-0.010	8.536	0.016	0.016	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.025	-0.009	12.474	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.932	0.967	16.456	0.285	0.285	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.943	-0.978	19.721	-0.158	-0.158	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.830	0.907	20.063	0.124	0.124	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.845	-0.928	20.903	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.844	-0.919	16.999	-0.360	-0.360	0.000	0.000	0.000	0.000
50	A	54	LEU	0	-0.010	-0.006	15.879	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.053	-0.028	17.152	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.865	-0.935	16.603	-0.271	-0.271	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.001	-0.005	12.775	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	58	TRP	0	-0.059	-0.022	13.819	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	59	PHE	0	-0.050	-0.048	16.236	0.033	0.033	0.000	0.000	0.000	0.000
56	A	60	ASP	-1	-0.798	-0.889	12.825	-0.338	-0.338	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.781	0.912	10.565	0.428	0.428	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.006	-0.010	13.198	0.049	0.049	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.818	-0.897	15.573	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.026	-0.006	11.254	0.046	0.046	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.909	0.961	13.302	0.074	0.074	0.000	0.000	0.000	0.000
62	A	66	MET	0	-0.004	-0.003	15.027	0.036	0.036	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.008	0.004	12.759	0.015	0.015	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.832	0.907	10.812	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.910	-0.959	15.008	0.045	0.045	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.008	-0.003	18.610	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.877	-0.928	14.256	0.093	0.093	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.046	-0.016	19.040	0.019	0.019	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.015	-0.019	20.019	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.037	0.021	23.070	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	75	PHE	0	0.018	0.012	22.600	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.060	-0.051	23.644	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.907	-0.942	26.551	0.038	0.038	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.069	-0.018	26.441	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	79	VAL	0	0.031	0.020	29.969	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.040	0.013	31.127	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.021	0.006	31.090	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.965	-1.004	30.586	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.875	0.956	27.260	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.064	0.036	26.503	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	85	HIS	0	-0.076	-0.051	27.228	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.012	0.012	22.750	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.029	0.015	21.184	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.015	0.007	22.579	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	89	MET	0	-0.043	-0.024	24.120	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.004	0.020	18.624	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	91	TRP	0	-0.017	-0.027	19.210	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.011	-0.028	20.809	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.878	-0.938	21.720	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	94	ALA	0	-0.039	-0.015	17.066	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.024	-0.014	18.810	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.063	-0.030	20.677	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	97	VAL	0	-0.020	0.008	17.858	0.007	0.007	0.000	0.000	0.000	0.000
94	A	98	GLN	0	0.005	-0.003	20.855	0.012	0.012	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.880	0.957	22.852	0.048	0.048	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.842	0.925	25.630	0.086	0.086	0.000	0.000	0.000	0.000
97	A	101	VAL	0	0.021	0.016	22.243	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	THR	0	0.074	0.039	22.568	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.899	0.945	24.214	0.070	0.070	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.002	-0.006	27.240	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	105	MET	0	0.007	0.010	19.795	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.033	-0.015	24.997	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	107	MET	0	-0.064	-0.050	27.742	0.006	0.006	0.000	0.000	0.000	0.000
104	A	108	SER	0	0.027	0.032	27.857	0.003	0.003	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.859	0.959	24.029	0.158	0.158	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.012	0.029	29.987	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.883	-0.942	33.519	-0.062	-0.062	0.000	0.000	0.000	0.000
108	A	112	PHE	0	-0.081	-0.108	33.292	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.101	0.033	34.032	0.003	0.003	0.000	0.000	0.000	0.000
110	A	114	HIS	0	-0.120	0.022	30.124	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	ILE	0	0.030	-0.005	31.351	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	116	HIS	0	0.039	0.007	27.816	0.007	0.007	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.061	0.018	25.602	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	118	GLN	0	0.000	-0.015	27.152	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.034	0.001	28.604	0.001	0.001	0.000	0.000	0.000	0.000
116	A	120	PRO	0	-0.005	0.009	24.068	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.014	-0.001	24.873	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.010	0.023	25.924	0.003	0.003	0.000	0.000	0.000	0.000
119	A	123	MET	0	0.024	0.002	25.446	0.008	0.008	0.000	0.000	0.000	0.000
120	A	124	ARG	1	0.843	0.920	16.687	0.248	0.248	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.003	0.032	23.538	0.006	0.006	0.000	0.000	0.000	0.000
122	A	126	SER	0	0.019	0.021	26.046	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.994	1.009	18.741	0.134	0.134	0.000	0.000	0.000	0.000
124	A	128	THR	0	-0.011	-0.050	21.682	0.003	0.003	0.000	0.000	0.000	0.000
125	A	129	VAL	0	-0.004	-0.007	23.332	0.011	0.011	0.000	0.000	0.000	0.000
126	A	130	GLN	0	-0.071	-0.059	26.420	0.005	0.005	0.000	0.000	0.000	0.000
127	A	131	TRP	0	-0.001	0.011	18.674	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	VAL	0	0.003	-0.016	23.594	0.010	0.010	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.856	0.915	24.826	0.045	0.045	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.937	-0.973	25.620	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.042	-0.006	22.782	0.008	0.008	0.000	0.000	0.000	0.000
132	A	136	ALA	0	-0.020	-0.008	24.455	0.009	0.009	0.000	0.000	0.000	0.000
133	A	137	GLN	0	0.013	0.013	27.495	0.007	0.007	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.817	0.896	22.738	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	139	NME	0	0.030	0.044	28.867	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	145	ACE	0	0.026	0.003	37.765	0.000	0.000	0.000	0.000	0.000	0.000
137	A	146	ALA	0	-0.024	-0.021	34.307	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	LEU	0	0.038	0.025	33.245	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.878	-0.916	35.358	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.857	-0.938	32.097	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	150	SER	0	0.067	0.032	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	151	THR	0	-0.001	0.030	35.955	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	LEU	0	0.059	0.017	29.690	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	153	THR	0	0.020	0.009	31.085	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	154	THR	0	-0.052	-0.042	32.294	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	ILE	0	-0.014	-0.013	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	TYR	0	-0.010	0.014	23.658	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	LEU	0	0.036	0.012	29.594	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	158	MET	0	-0.011	-0.010	31.355	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	THR	0	-0.019	-0.035	30.267	0.003	0.003	0.000	0.000	0.000	0.000
151	A	160	PHE	0	-0.003	0.022	25.228	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	PHE	0	0.042	-0.011	29.427	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	PHE	0	-0.058	-0.019	32.018	0.001	0.001	0.000	0.000	0.000	0.000
154	A	163	TRP	0	0.066	0.014	24.478	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	MET	0	-0.052	-0.005	28.079	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.878	0.931	30.220	0.055	0.055	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.747	-0.845	31.949	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.884	-0.956	32.003	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	168	SER	0	-0.076	-0.029	33.986	0.004	0.004	0.000	0.000	0.000	0.000
160	A	169	GLU	-1	-0.731	-0.853	31.838	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	170	ASN	0	-0.068	-0.046	26.732	0.005	0.005	0.000	0.000	0.000	0.000
162	A	171	SER	0	0.047	0.026	28.767	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.880	0.914	30.697	0.011	0.011	0.000	0.000	0.000	0.000
164	A	173	HIS	0	-0.036	-0.011	33.363	0.003	0.003	0.000	0.000	0.000	0.000
165	A	174	THR	0	0.017	0.000	29.558	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	175	ARG	1	0.918	0.979	26.369	0.021	0.021	0.000	0.000	0.000	0.000
167	A	176	GLN	0	0.007	-0.017	31.910	0.003	0.003	0.000	0.000	0.000	0.000
168	A	177	PHE	0	0.006	0.006	33.952	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	LEU	0	0.037	0.026	29.136	0.001	0.001	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.971	1.001	32.817	0.011	0.011	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.953	1.013	34.860	0.018	0.018	0.000	0.000	0.000	0.000
172	A	181	HIS	0	-0.017	-0.008	36.177	0.001	0.001	0.000	0.000	0.000	0.000
173	A	182	LEU	0	-0.021	-0.006	31.015	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.041	-0.064	35.760	0.002	0.002	0.000	0.000	0.000	0.000
175	A	184	MET	0	-0.051	-0.033	38.469	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.001	0.000	37.965	0.000	0.000	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.009	0.003	37.655	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	TRP	0	-0.069	-0.038	39.473	0.001	0.001	0.000	0.000	0.000	0.000
179	A	188	LEU	0	-0.041	-0.005	42.895	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	NME	0	0.007	0.016	41.392	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )