FMO DATABASE

FMODB ID: 663YZ

Calculation Name: 4HVZ-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q44642

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	215
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1877302.312351
FMO2-HF: Nuclear repulsion	1796690.36396
FMO2-HF: Total energy	-80611.948391
FMO2-MP2: Total energy	-80844.115988

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:36:ACE )

Summations of interaction energy for fragment #1(A:36: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.
0.316	0.818	0	-0.311	-0.192	0

Interaction energy analysis for fragmet #1(A:36:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.011

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	38	ALA	0	0.016	0.013	3.857	0.023	0.453	-0.295	-0.135
4	A	39	ARG	1	0.979	0.968	4.315	0.264	0.336	-0.016	-0.057
5	A	40	ILE	0	0.010	0.021	8.199	0.018	0.018	0.000	0.000
6	A	41	ALA	0	-0.009	-0.009	10.148	0.059	0.059	0.000	0.000
7	A	42	VAL	0	0.014	0.008	12.006	0.001	0.001	0.000	0.000
8	A	43	THR	0	0.035	0.018	15.681	0.021	0.021	0.000	0.000
9	A	44	GLY	0	-0.078	-0.038	18.288	-0.018	-0.018	0.000	0.000
10	A	45	GLU	-1	-0.913	-0.952	21.705	0.017	0.017	0.000	0.000
11	A	46	GLY	0	-0.003	-0.022	25.001	-0.007	-0.007	0.000	0.000
12	A	47	MET	0	-0.039	-0.001	27.601	0.006	0.006	0.000	0.000
13	A	48	MET	0	-0.002	-0.010	31.135	-0.003	-0.003	0.000	0.000
14	A	49	THR	0	0.015	0.002	34.377	0.004	0.004	0.000	0.000
15	A	50	ALA	0	0.021	0.003	37.862	-0.001	-0.001	0.000	0.000
16	A	51	SER	0	0.033	0.021	40.922	0.001	0.001	0.000	0.000
17	A	52	PRO	0	-0.023	-0.007	44.174	0.001	0.001	0.000	0.000
18	A	53	ASP	-1	-0.886	-0.927	44.914	0.011	0.011	0.000	0.000
19	A	54	MET	0	-0.054	-0.048	47.316	0.000	0.000	0.000	0.000
20	A	55	ALA	0	0.053	0.031	49.170	0.000	0.000	0.000	0.000
21	A	56	ILE	0	-0.061	-0.026	46.997	0.000	0.000	0.000	0.000
22	A	57	LEU	0	0.055	0.037	50.551	0.000	0.000	0.000	0.000
23	A	58	ASN	0	-0.034	-0.017	51.096	0.000	0.000	0.000	0.000
24	A	59	LEU	0	0.030	0.019	53.062	-0.001	-0.001	0.000	0.000
25	A	60	SER	0	0.013	0.007	55.715	0.001	0.001	0.000	0.000
26	A	61	VAL	0	-0.004	-0.009	57.994	-0.001	-0.001	0.000	0.000
27	A	62	LEU	0	0.023	0.009	60.924	0.000	0.000	0.000	0.000
28	A	63	ARG	1	0.909	0.955	63.658	-0.013	-0.013	0.000	0.000
29	A	64	GLN	0	-0.001	-0.024	66.321	0.001	0.001	0.000	0.000
30	A	65	ALA	0	-0.012	0.006	68.696	-0.001	-0.001	0.000	0.000
31	A	66	LYS	1	0.970	0.978	70.878	-0.012	-0.012	0.000	0.000
32	A	67	THR	0	0.015	0.008	70.987	0.000	0.000	0.000	0.000
33	A	68	ALA	0	0.079	0.044	66.495	0.000	0.000	0.000	0.000
34	A	69	ARG	1	0.963	0.980	67.986	-0.016	-0.016	0.000	0.000
35	A	70	GLU	-1	-0.865	-0.951	69.312	0.014	0.014	0.000	0.000
36	A	71	ALA	0	0.007	0.017	67.110	0.000	0.000	0.000	0.000
37	A	72	MET	0	0.016	-0.004	62.317	0.000	0.000	0.000	0.000
38	A	73	THR	0	-0.010	-0.002	65.931	0.000	0.000	0.000	0.000
39	A	74	ALA	0	0.038	0.027	68.446	0.000	0.000	0.000	0.000
40	A	75	ASN	0	-0.021	-0.014	62.023	-0.001	-0.001	0.000	0.000
41	A	76	ASN	0	-0.009	-0.008	64.010	0.000	0.000	0.000	0.000
42	A	77	GLU	-1	-0.940	-0.987	65.622	0.013	0.013	0.000	0.000
43	A	78	ALA	0	-0.004	-0.023	67.188	0.000	0.000	0.000	0.000
44	A	79	MET	0	-0.017	0.000	60.945	0.000	0.000	0.000	0.000
45	A	80	THR	0	-0.035	-0.057	64.439	0.000	0.000	0.000	0.000
46	A	81	LYN	0	0.018	0.043	65.721	0.000	0.000	0.000	0.000
47	A	82	VAL	0	0.041	0.027	62.283	0.000	0.000	0.000	0.000
48	A	83	LEU	0	-0.002	0.021	60.127	0.000	0.000	0.000	0.000
49	A	84	ASP	-1	-0.923	-0.941	62.855	0.012	0.012	0.000	0.000
50	A	85	ALA	0	-0.019	-0.030	65.842	-0.001	-0.001	0.000	0.000
51	A	86	MET	0	0.013	-0.009	60.953	0.000	0.000	0.000	0.000
52	A	87	LYS	1	0.942	0.976	61.518	-0.014	-0.014	0.000	0.000
53	A	88	LYS	1	0.859	0.950	63.130	-0.010	-0.010	0.000	0.000
54	A	89	ALA	0	-0.045	-0.013	63.211	0.000	0.000	0.000	0.000
55	A	90	GLY	0	-0.059	-0.012	62.432	0.000	0.000	0.000	0.000
56	A	91	ILE	0	-0.038	-0.005	57.420	0.000	0.000	0.000	0.000
57	A	92	GLU	-1	-0.892	-0.962	56.049	0.013	0.013	0.000	0.000
58	A	93	ASP	-1	-0.879	-0.951	57.067	0.015	0.015	0.000	0.000
59	A	94	ARG	1	0.861	0.943	49.193	-0.016	-0.016	0.000	0.000
60	A	95	ASP	-1	-0.882	-0.952	52.099	0.016	0.016	0.000	0.000
61	A	96	LEU	0	0.019	0.009	53.698	0.000	0.000	0.000	0.000
62	A	97	GLN	0	0.004	0.009	50.586	0.001	0.001	0.000	0.000
63	A	98	THR	0	-0.005	0.008	53.760	-0.001	-0.001	0.000	0.000
64	A	99	GLY	0	0.013	0.010	53.314	0.001	0.001	0.000	0.000
65	A	100	GLY	0	0.000	-0.008	53.162	0.000	0.000	0.000	0.000
66	A	101	ILE	0	-0.021	-0.025	53.761	-0.001	-0.001	0.000	0.000
67	A	102	ASP	-1	-0.830	-0.914	55.943	0.021	0.021	0.000	0.000
68	A	103	ILE	0	0.024	-0.006	57.851	-0.001	-0.001	0.000	0.000
69	A	104	GLN	0	-0.011	-0.001	59.095	0.001	0.001	0.000	0.000
70	A	105	PRO	0	-0.025	-0.016	62.228	-0.001	-0.001	0.000	0.000
71	A	106	ILE	0	0.036	0.029	65.056	0.000	0.000	0.000	0.000
72	A	107	TYR	0	-0.033	-0.026	64.397	0.000	0.000	0.000	0.000
73	A	108	VAL	0	0.001	0.008	69.469	0.000	0.000	0.000	0.000
74	A	109	TYR	0	-0.019	-0.021	65.295	0.000	0.000	0.000	0.000
75	A	110	PRO	0	-0.036	-0.028	70.961	0.000	0.000	0.000	0.000
76	A	111	ASP	-1	-0.879	-0.930	73.411	0.011	0.011	0.000	0.000
77	A	112	ASP	-1	-0.851	-0.915	76.100	0.010	0.010	0.000	0.000
78	A	113	LYS	1	0.850	0.925	79.622	-0.009	-0.009	0.000	0.000
79	A	114	ASN	0	0.015	0.000	76.353	0.000	0.000	0.000	0.000
80	A	115	ASN	0	-0.044	-0.033	78.433	0.000	0.000	0.000	0.000
81	A	116	LEU	0	-0.063	0.016	73.936	0.000	0.000	0.000	0.000
82	A	117	LYS	1	0.937	0.975	72.021	-0.015	-0.015	0.000	0.000
83	A	118	GLU	-1	-0.866	-0.948	69.226	0.015	0.015	0.000	0.000
84	A	119	PRO	0	0.021	-0.013	67.466	0.000	0.000	0.000	0.000
85	A	120	THR	0	-0.045	-0.034	70.630	0.000	0.000	0.000	0.000
86	A	121	ILE	0	-0.009	-0.003	68.471	0.000	0.000	0.000	0.000
87	A	122	THR	0	-0.014	0.006	71.072	0.000	0.000	0.000	0.000
88	A	123	GLY	0	-0.028	-0.017	71.047	0.000	0.000	0.000	0.000
89	A	124	TYR	0	-0.037	-0.021	65.593	0.001	0.001	0.000	0.000
90	A	125	SER	0	-0.016	-0.019	63.909	-0.001	-0.001	0.000	0.000
91	A	126	VAL	0	-0.013	-0.011	61.919	0.001	0.001	0.000	0.000
92	A	127	SER	0	0.020	0.027	58.374	-0.001	-0.001	0.000	0.000
93	A	128	THR	0	-0.006	0.031	57.677	0.001	0.001	0.000	0.000
94	A	129	SER	0	-0.027	0.004	53.796	-0.001	-0.001	0.000	0.000
95	A	130	LEU	0	-0.012	-0.049	55.390	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.068	-0.014	50.720	-0.001	-0.001	0.000	0.000
97	A	132	VAL	0	0.064	0.031	53.712	0.000	0.000	0.000	0.000
98	A	133	ARG	1	0.860	0.940	47.209	-0.019	-0.019	0.000	0.000
99	A	134	VAL	0	0.024	0.013	52.617	0.000	0.000	0.000	0.000
100	A	135	ARG	1	0.935	0.944	50.009	-0.015	-0.015	0.000	0.000
101	A	136	GLU	-1	-0.928	-0.956	52.828	0.007	0.007	0.000	0.000
102	A	137	LEU	0	0.074	0.034	50.236	0.000	0.000	0.000	0.000
103	A	138	ALA	0	-0.019	-0.005	53.855	0.000	0.000	0.000	0.000
104	A	139	ASN	0	-0.026	-0.035	56.997	-0.001	-0.001	0.000	0.000
105	A	140	VAL	0	0.018	0.011	54.310	0.000	0.000	0.000	0.000
106	A	141	GLY	0	0.006	0.013	57.582	0.000	0.000	0.000	0.000
107	A	142	LYS	1	0.962	0.984	60.546	-0.007	-0.007	0.000	0.000
108	A	143	ILE	0	0.056	0.028	58.258	0.000	0.000	0.000	0.000
109	A	144	LEU	0	-0.059	-0.026	57.324	0.000	0.000	0.000	0.000
110	A	145	ASP	-1	-0.873	-0.885	59.912	0.009	0.009	0.000	0.000
111	A	146	GLU	-1	-0.916	-0.951	63.387	0.010	0.010	0.000	0.000
112	A	147	SER	0	-0.135	-0.127	60.283	0.000	0.000	0.000	0.000
113	A	148	VAL	0	0.050	0.030	61.879	0.000	0.000	0.000	0.000
114	A	149	THR	0	-0.107	-0.032	64.213	0.000	0.000	0.000	0.000
115	A	150	LEU	0	-0.001	-0.008	64.840	0.000	0.000	0.000	0.000
116	A	151	GLY	0	-0.080	-0.038	65.634	0.000	0.000	0.000	0.000
117	A	152	VAL	0	-0.012	-0.015	59.412	0.000	0.000	0.000	0.000
118	A	153	ASN	0	-0.094	-0.033	59.980	0.000	0.000	0.000	0.000
119	A	154	GLN	0	0.021	0.002	53.980	-0.001	-0.001	0.000	0.000
120	A	155	GLY	0	0.081	0.039	57.074	0.000	0.000	0.000	0.000
121	A	156	GLY	0	0.028	-0.001	54.646	0.001	0.001	0.000	0.000
122	A	157	ASP	-1	-0.921	-0.970	50.594	0.016	0.016	0.000	0.000
123	A	158	LEU	0	-0.094	-0.053	49.704	0.000	0.000	0.000	0.000
124	A	159	ASN	0	0.025	0.020	46.985	-0.001	-0.001	0.000	0.000
125	A	160	LEU	0	-0.006	-0.010	47.362	0.000	0.000	0.000	0.000
126	A	161	VAL	0	-0.020	0.005	43.635	0.001	0.001	0.000	0.000
127	A	162	ASN	0	0.021	-0.006	41.523	0.000	0.000	0.000	0.000
128	A	163	ASP	-1	-0.927	-0.957	42.877	0.022	0.022	0.000	0.000
129	A	164	ASN	0	-0.047	-0.040	38.868	0.001	0.001	0.000	0.000
130	A	165	PRO	0	0.053	0.045	36.794	-0.002	-0.002	0.000	0.000
131	A	166	SER	0	0.032	0.026	34.881	-0.002	-0.002	0.000	0.000
132	A	167	ALA	0	0.033	0.008	34.138	0.001	0.001	0.000	0.000
133	A	168	VAL	0	0.088	0.039	34.822	-0.001	-0.001	0.000	0.000
134	A	169	ILE	0	-0.020	-0.016	30.973	-0.001	-0.001	0.000	0.000
135	A	170	ASN	0	-0.058	-0.032	30.427	0.003	0.003	0.000	0.000
136	A	171	GLU	-1	-0.914	-0.957	30.006	0.000	0.000	0.000	0.000
137	A	172	ALA	0	0.025	0.006	30.151	-0.004	-0.004	0.000	0.000
138	A	173	ARG	1	0.895	0.910	25.123	-0.047	-0.047	0.000	0.000
139	A	174	LYS	1	0.909	0.961	25.690	-0.011	-0.011	0.000	0.000
140	A	175	ARG	1	0.851	0.947	26.317	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.060	0.035	23.958	-0.006	-0.006	0.000	0.000
142	A	177	VAL	0	-0.021	0.008	20.464	-0.006	-0.006	0.000	0.000
143	A	178	ALA	0	0.034	0.009	21.755	-0.011	-0.011	0.000	0.000
144	A	179	ASN	0	-0.023	0.001	23.420	-0.017	-0.017	0.000	0.000
145	A	180	ALA	0	0.054	0.006	18.858	-0.011	-0.011	0.000	0.000
146	A	181	ILE	0	0.001	-0.003	19.092	-0.017	-0.017	0.000	0.000
147	A	182	ALA	0	-0.109	-0.083	20.113	-0.019	-0.019	0.000	0.000
148	A	183	LYS	1	0.931	0.975	19.682	0.038	0.038	0.000	0.000
149	A	184	ALA	0	0.033	0.023	15.976	-0.013	-0.013	0.000	0.000
150	A	185	LYS	1	0.930	1.000	17.848	0.057	0.057	0.000	0.000
151	A	186	THR	0	0.005	0.013	20.479	-0.008	-0.008	0.000	0.000
152	A	187	LEU	0	-0.052	-0.034	16.447	-0.006	-0.006	0.000	0.000
153	A	188	ALA	0	0.005	-0.006	16.815	-0.018	-0.018	0.000	0.000
154	A	189	ASP	-1	-0.815	-0.902	17.690	-0.162	-0.162	0.000	0.000
155	A	190	ALA	0	-0.047	-0.021	21.132	-0.011	-0.011	0.000	0.000
156	A	191	ALA	0	-0.051	-0.024	17.135	0.001	0.001	0.000	0.000
157	A	192	GLY	0	-0.078	-0.013	18.459	-0.021	-0.021	0.000	0.000
158	A	193	VAL	0	-0.102	-0.062	14.221	-0.028	-0.028	0.000	0.000
159	A	194	GLY	0	0.056	0.032	16.950	0.035	0.035	0.000	0.000
160	A	195	LEU	0	-0.033	-0.011	14.896	-0.051	-0.051	0.000	0.000
161	A	196	GLY	0	0.047	0.017	13.997	0.035	0.035	0.000	0.000
162	A	197	ARG	1	0.926	0.951	13.065	0.139	0.139	0.000	0.000
163	A	198	VAL	0	0.028	0.010	13.056	-0.031	-0.031	0.000	0.000
164	A	199	VAL	0	-0.071	-0.029	8.069	0.025	0.025	0.000	0.000
165	A	200	GLU	-1	-0.937	-0.967	10.014	0.413	0.413	0.000	0.000
166	A	201	ILE	0	0.000	-0.006	12.291	-0.048	-0.048	0.000	0.000
167	A	202	SER	0	-0.036	-0.017	14.527	0.014	0.014	0.000	0.000
168	A	203	GLU	-1	-0.787	-0.875	17.026	0.039	0.039	0.000	0.000
169	A	204	LEU	0	0.023	-0.002	17.055	0.004	0.004	0.000	0.000
170	A	205	SER	0	-0.029	-0.004	20.853	0.001	0.001	0.000	0.000
171	A	206	ARG	1	0.944	0.977	23.198	-0.046	-0.046	0.000	0.000
172	A	207	PRO	0	0.042	0.004	26.755	-0.006	-0.006	0.000	0.000
173	A	208	PRO	0	-0.013	0.029	28.217	-0.003	-0.003	0.000	0.000
174	A	209	MET	0	0.004	-0.025	30.293	0.000	0.000	0.000	0.000
175	A	210	PRO	0	0.010	0.017	33.738	-0.002	-0.002	0.000	0.000
176	A	211	MET	0	-0.015	-0.004	33.871	0.000	0.000	0.000	0.000
177	A	212	PRO	0	0.055	0.048	37.058	-0.002	-0.002	0.000	0.000
178	A	213	ILE	0	-0.012	0.022	38.719	0.000	0.000	0.000	0.000
179	A	214	ALA	0	0.037	-0.002	41.267	-0.001	-0.001	0.000	0.000
180	A	215	ARG	1	0.969	0.968	42.931	-0.009	-0.009	0.000	0.000
181	A	216	GLY	0	0.017	0.009	42.360	-0.001	-0.001	0.000	0.000
182	A	217	GLN	0	0.025	0.012	36.547	-0.002	-0.002	0.000	0.000
183	A	218	PHE	0	-0.015	0.000	38.910	-0.001	-0.001	0.000	0.000
184	A	219	ARG	1	1.008	0.996	35.467	0.005	0.005	0.000	0.000
185	A	220	THR	0	-0.021	-0.032	34.652	-0.002	-0.002	0.000	0.000
186	A	221	MET	0	0.046	0.049	34.200	0.000	0.000	0.000	0.000
187	A	222	LEU	0	-0.009	-0.003	35.300	-0.001	-0.001	0.000	0.000
188	A	223	ALA	0	-0.050	-0.025	34.671	-0.002	-0.002	0.000	0.000
189	A	224	ALA	0	-0.018	-0.001	30.995	-0.003	-0.003	0.000	0.000
190	A	225	ALA	0	-0.053	-0.016	31.738	0.001	0.001	0.000	0.000
191	A	226	PRO	0	-0.043	-0.047	32.712	-0.002	-0.002	0.000	0.000
192	A	227	ASP	-1	-0.856	-0.902	33.701	-0.023	-0.023	0.000	0.000
193	A	228	ASN	0	-0.095	-0.059	36.124	-0.001	-0.001	0.000	0.000
194	A	229	SER	0	0.042	0.038	37.298	0.000	0.000	0.000	0.000
195	A	230	VAL	0	-0.052	-0.033	39.291	-0.001	-0.001	0.000	0.000
196	A	231	PRO	0	-0.004	-0.003	40.960	0.000	0.000	0.000	0.000
197	A	232	ILE	0	-0.028	-0.009	39.041	0.001	0.001	0.000	0.000
198	A	233	ALA	0	-0.077	-0.040	42.144	-0.001	-0.001	0.000	0.000
199	A	234	ALA	0	-0.021	-0.023	43.947	0.001	0.001	0.000	0.000
200	A	235	GLY	0	-0.013	0.001	44.534	0.000	0.000	0.000	0.000
201	A	236	GLU	-1	-0.782	-0.879	41.605	0.004	0.004	0.000	0.000
202	A	237	ASN	0	-0.014	-0.018	39.264	0.001	0.001	0.000	0.000
203	A	238	SER	0	-0.068	-0.056	35.694	-0.002	-0.002	0.000	0.000
204	A	239	TYR	0	-0.022	-0.022	33.011	0.004	0.004	0.000	0.000
205	A	240	ASN	0	0.032	0.004	29.314	-0.001	-0.001	0.000	0.000
206	A	241	VAL	0	-0.032	-0.004	24.633	0.006	0.006	0.000	0.000
207	A	242	SER	0	-0.031	-0.017	22.622	-0.006	-0.006	0.000	0.000
208	A	243	VAL	0	0.004	-0.008	18.694	0.011	0.011	0.000	0.000
209	A	244	ASN	0	0.012	0.004	14.507	-0.032	-0.032	0.000	0.000
210	A	245	VAL	0	-0.023	-0.015	14.548	0.023	0.023	0.000	0.000
211	A	246	VAL	0	0.023	0.023	8.394	-0.030	-0.030	0.000	0.000
212	A	247	PHE	0	0.027	-0.005	11.567	0.045	0.045	0.000	0.000
213	A	248	GLU	-1	-0.948	-0.973	8.851	-0.396	-0.396	0.000	0.000
214	A	249	ILE	0	-0.062	-0.012	9.531	0.078	0.078	0.000	0.000
215	A	250	LYS	0	0.040	0.013	11.021	0.009	0.009	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ACE )