FMO DATABASE

FMODB ID: QN1YY

Calculation Name: 2Q7F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q7F

Chain ID: A

ChEMBL ID:

UniProt ID: O34452

Base Structure: X-ray

Registration Date: 2023-09-26

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1968348.324117
FMO2-HF: Nuclear repulsion	1891316.834234
FMO2-HF: Total energy	-77031.489883
FMO2-MP2: Total energy	-77253.36686

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
-3.327	-0.331	0.133	-1.387	-1.742	-0.002

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.023

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	45	GLU	-1	-0.873	-0.903	3.802	-0.301	1.803	-0.029	-1.098	-0.977	0.000
4	A	46	ALA	0	0.004	0.028	6.254	0.300	0.300	0.000	0.000	0.000	0.000
5	A	47	PHE	0	-0.014	-0.024	4.358	-0.384	-0.292	-0.001	-0.008	-0.082	0.000
6	A	48	THR	0	0.008	-0.023	9.080	-0.146	-0.146	0.000	0.000	0.000	0.000
7	A	49	LYS	1	0.793	0.872	11.156	-0.202	-0.202	0.000	0.000	0.000	0.000
8	A	50	ALA	0	-0.019	-0.004	12.264	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	51	ILE	0	0.032	0.018	12.775	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	52	GLU	-1	-0.858	-0.907	15.486	0.114	0.114	0.000	0.000	0.000	0.000
11	A	53	GLU	-1	-1.011	-1.026	17.899	0.093	0.093	0.000	0.000	0.000	0.000
12	A	54	ASN	0	0.005	0.010	18.128	0.011	0.011	0.000	0.000	0.000	0.000
13	A	55	LYN	0	-0.052	0.006	19.733	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	56	GLU	-1	-0.842	-0.927	20.932	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.897	-0.948	18.702	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.061	0.022	18.673	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	59	ILE	0	-0.007	-0.011	14.931	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	60	PRO	0	-0.021	-0.001	13.036	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	61	TYR	0	-0.013	-0.028	12.305	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	62	ILE	0	-0.007	0.003	13.319	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	63	ASN	0	-0.042	-0.023	9.585	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	64	PHE	0	-0.002	0.002	7.732	-0.236	-0.236	0.000	0.000	0.000	0.000
23	A	65	ALA	0	0.039	0.027	9.019	-0.267	-0.267	0.000	0.000	0.000	0.000
24	A	66	ASN	0	0.016	0.008	9.590	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	67	LEU	0	-0.041	0.004	2.616	-0.840	-0.150	0.164	-0.262	-0.592	-0.002
26	A	68	LEU	0	0.006	0.001	6.549	-0.244	-0.244	0.000	0.000	0.000	0.000
27	A	69	SER	0	-0.008	-0.006	8.806	0.124	0.124	0.000	0.000	0.000	0.000
28	A	70	SER	0	-0.122	-0.054	6.388	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	71	VAL	0	-0.014	-0.017	4.098	-0.130	-0.020	-0.001	-0.019	-0.091	0.000
30	A	72	ASN	0	-0.054	-0.026	7.195	0.205	0.205	0.000	0.000	0.000	0.000
31	A	73	GLU	-1	-0.845	-0.903	9.174	-0.848	-0.848	0.000	0.000	0.000	0.000
32	A	74	LEU	0	0.052	0.018	11.741	0.012	0.012	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.847	-0.915	14.501	-0.360	-0.360	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.856	0.913	10.386	0.719	0.719	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.029	0.014	12.466	0.027	0.027	0.000	0.000	0.000	0.000
36	A	78	LEU	0	-0.011	-0.009	13.929	0.052	0.052	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.013	0.007	17.270	0.040	0.040	0.000	0.000	0.000	0.000
38	A	80	PHE	0	-0.036	-0.021	14.094	0.023	0.023	0.000	0.000	0.000	0.000
39	A	81	TYR	0	-0.003	-0.027	13.102	0.024	0.024	0.000	0.000	0.000	0.000
40	A	82	ASP	-1	-0.948	-0.964	17.591	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	83	LYS	1	0.869	0.935	18.480	0.132	0.132	0.000	0.000	0.000	0.000
42	A	84	ALA	0	-0.005	-0.012	17.555	0.024	0.024	0.000	0.000	0.000	0.000
43	A	85	LEU	0	-0.035	-0.015	19.649	0.023	0.023	0.000	0.000	0.000	0.000
44	A	86	GLU	-1	-0.922	-0.942	22.818	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	87	LEU	0	-0.077	-0.018	20.457	0.012	0.012	0.000	0.000	0.000	0.000
46	A	88	ASP	-1	-0.819	-0.916	22.785	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	89	SER	0	-0.002	0.012	23.693	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	90	SER	0	-0.068	-0.052	25.816	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	91	ALA	0	0.020	0.022	20.338	0.001	0.001	0.000	0.000	0.000	0.000
50	A	92	ALA	0	0.016	0.003	21.500	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	93	THR	0	0.010	-0.009	16.685	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	94	ALA	0	0.026	0.025	17.516	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	95	TYR	0	-0.032	-0.029	18.611	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	96	TYR	0	0.035	0.004	17.323	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	97	GLY	0	-0.003	0.002	15.917	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	98	ALA	0	0.040	0.003	16.563	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	99	GLY	0	0.011	0.004	18.722	0.002	0.002	0.000	0.000	0.000	0.000
58	A	100	ASN	0	-0.004	-0.019	16.824	0.015	0.015	0.000	0.000	0.000	0.000
59	A	101	VAL	0	-0.011	0.012	15.344	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	102	TYR	0	-0.009	-0.018	17.943	0.011	0.011	0.000	0.000	0.000	0.000
61	A	103	VAL	0	-0.003	0.005	20.762	0.019	0.019	0.000	0.000	0.000	0.000
62	A	104	VAL	0	-0.024	0.005	16.394	0.013	0.013	0.000	0.000	0.000	0.000
63	A	105	LYS	1	0.825	0.900	18.895	0.314	0.314	0.000	0.000	0.000	0.000
64	A	106	GLU	-1	-0.871	-0.898	21.660	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	107	MET	0	-0.077	-0.017	24.387	0.012	0.012	0.000	0.000	0.000	0.000
66	A	108	TYR	0	0.038	-0.050	25.959	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	109	LYS	1	0.966	0.991	27.885	0.114	0.114	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.868	-0.952	26.122	-0.142	-0.142	0.000	0.000	0.000	0.000
69	A	111	ALA	0	0.039	0.021	24.341	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	112	LYS	1	0.907	0.970	25.288	0.101	0.101	0.000	0.000	0.000	0.000
71	A	113	ASP	-1	-0.870	-0.912	28.094	-0.124	-0.124	0.000	0.000	0.000	0.000
72	A	114	MET	0	-0.034	-0.010	22.657	0.003	0.003	0.000	0.000	0.000	0.000
73	A	115	PHE	0	0.031	0.008	20.795	0.003	0.003	0.000	0.000	0.000	0.000
74	A	116	GLU	-1	-0.850	-0.928	25.372	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	117	LYS	1	0.774	0.874	26.555	0.138	0.138	0.000	0.000	0.000	0.000
76	A	118	ALA	0	0.020	0.015	23.210	0.006	0.006	0.000	0.000	0.000	0.000
77	A	119	LEU	0	0.006	0.003	24.938	0.009	0.009	0.000	0.000	0.000	0.000
78	A	120	ARG	1	0.797	0.886	27.789	0.104	0.104	0.000	0.000	0.000	0.000
79	A	121	ALA	0	-0.052	-0.015	25.649	0.008	0.008	0.000	0.000	0.000	0.000
80	A	122	GLY	0	0.000	0.006	27.272	0.006	0.006	0.000	0.000	0.000	0.000
81	A	123	MET	0	-0.095	-0.026	19.796	0.000	0.000	0.000	0.000	0.000	0.000
82	A	124	GLU	-1	-0.878	-0.952	25.051	-0.068	-0.068	0.000	0.000	0.000	0.000
83	A	125	ASN	0	-0.021	-0.023	21.310	0.005	0.005	0.000	0.000	0.000	0.000
84	A	126	GLY	0	0.042	0.019	25.622	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	127	ASP	-1	-0.855	-0.930	19.861	-0.164	-0.164	0.000	0.000	0.000	0.000
86	A	128	LEU	0	-0.037	-0.009	23.116	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	129	PHE	0	-0.038	-0.029	24.231	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	130	TYR	0	-0.011	-0.021	23.963	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	131	MET	0	-0.021	-0.001	20.876	0.003	0.003	0.000	0.000	0.000	0.000
90	A	132	LEU	0	-0.030	-0.012	24.945	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	GLY	0	0.031	0.003	27.758	0.005	0.005	0.000	0.000	0.000	0.000
92	A	134	THR	0	0.057	0.004	27.166	0.008	0.008	0.000	0.000	0.000	0.000
93	A	135	VAL	0	-0.050	-0.020	25.695	0.001	0.001	0.000	0.000	0.000	0.000
94	A	136	LEU	0	-0.083	-0.057	28.786	0.005	0.005	0.000	0.000	0.000	0.000
95	A	137	VAL	0	0.026	0.027	31.883	0.006	0.006	0.000	0.000	0.000	0.000
96	A	138	LYS	1	0.863	0.936	27.763	0.154	0.154	0.000	0.000	0.000	0.000
97	A	139	LEU	0	-0.088	-0.032	30.698	0.002	0.002	0.000	0.000	0.000	0.000
98	A	140	GLU	-1	-0.898	-0.943	34.086	-0.077	-0.077	0.000	0.000	0.000	0.000
99	A	141	GLN	0	-0.088	-0.055	35.741	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	142	PRO	0	0.206	0.105	37.055	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	143	LYS	1	0.893	0.961	37.876	0.059	0.059	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.116	-0.062	36.164	0.003	0.003	0.000	0.000	0.000	0.000
103	A	145	ALA	0	0.027	0.014	33.651	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	146	LEU	0	0.026	0.008	34.222	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	147	PRO	0	0.003	0.003	36.044	0.001	0.001	0.000	0.000	0.000	0.000
106	A	148	TYR	0	-0.007	-0.006	30.894	0.002	0.002	0.000	0.000	0.000	0.000
107	A	149	LEU	0	0.033	0.009	30.621	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	150	GLN	0	-0.071	-0.032	32.783	0.001	0.001	0.000	0.000	0.000	0.000
109	A	151	ARG	1	0.877	0.936	31.526	0.061	0.061	0.000	0.000	0.000	0.000
110	A	152	ALA	0	0.010	-0.009	28.707	0.002	0.002	0.000	0.000	0.000	0.000
111	A	153	VAL	0	0.008	0.021	30.058	0.000	0.000	0.000	0.000	0.000	0.000
112	A	154	GLU	-1	-0.842	-0.898	32.594	-0.052	-0.052	0.000	0.000	0.000	0.000
113	A	155	LEU	0	-0.119	-0.065	28.586	0.004	0.004	0.000	0.000	0.000	0.000
114	A	156	ASN	0	-0.025	-0.023	26.012	0.008	0.008	0.000	0.000	0.000	0.000
115	A	157	GLU	-1	-0.778	-0.849	29.735	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	158	ASN	0	-0.050	-0.028	29.051	0.006	0.006	0.000	0.000	0.000	0.000
117	A	159	ASP	-1	-0.896	-0.927	26.199	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	160	THR	0	0.032	-0.008	28.822	0.000	0.000	0.000	0.000	0.000	0.000
119	A	161	GLU	-1	-0.806	-0.876	26.835	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	162	ALA	0	0.030	0.014	28.465	0.001	0.001	0.000	0.000	0.000	0.000
121	A	163	ARG	1	0.764	0.847	30.051	0.062	0.062	0.000	0.000	0.000	0.000
122	A	164	PHE	0	-0.016	-0.014	32.233	0.007	0.007	0.000	0.000	0.000	0.000
123	A	165	GLN	0	-0.041	-0.028	30.014	0.005	0.005	0.000	0.000	0.000	0.000
124	A	166	PHE	0	0.005	-0.006	33.381	0.003	0.003	0.000	0.000	0.000	0.000
125	A	167	GLY	0	0.034	0.019	35.552	0.004	0.004	0.000	0.000	0.000	0.000
126	A	168	MET	0	-0.021	-0.012	36.299	0.002	0.002	0.000	0.000	0.000	0.000
127	A	169	CYS	0	-0.044	-0.002	36.399	0.001	0.001	0.000	0.000	0.000	0.000
128	A	170	LEU	0	-0.022	-0.014	38.509	0.003	0.003	0.000	0.000	0.000	0.000
129	A	171	ALA	0	-0.004	-0.010	41.268	0.003	0.003	0.000	0.000	0.000	0.000
130	A	172	ASN	0	-0.089	-0.037	41.039	0.002	0.002	0.000	0.000	0.000	0.000
131	A	173	GLU	-1	-0.878	-0.951	42.029	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	174	GLY	0	-0.029	-0.005	44.187	0.002	0.002	0.000	0.000	0.000	0.000
133	A	175	MET	0	-0.066	-0.023	44.174	0.002	0.002	0.000	0.000	0.000	0.000
134	A	176	LEU	0	0.064	0.020	44.805	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	177	ASP	-1	-0.823	-0.893	46.281	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	178	GLU	-1	-0.853	-0.940	43.319	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	179	ALA	0	0.024	0.020	41.623	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	180	LEU	0	-0.027	-0.009	41.660	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	181	SER	0	-0.072	-0.035	43.159	0.001	0.001	0.000	0.000	0.000	0.000
140	A	182	GLN	0	0.037	0.031	37.849	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	183	PHE	0	0.007	-0.023	38.066	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	184	ALA	0	-0.016	0.002	39.663	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	185	ALA	0	0.043	0.018	37.841	0.001	0.001	0.000	0.000	0.000	0.000
144	A	186	VAL	0	-0.023	-0.011	34.499	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	187	THR	0	-0.038	-0.011	36.126	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	188	GLU	-1	-1.015	-1.001	38.698	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	189	GLN	0	-0.071	-0.031	33.044	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	190	ASP	-1	-0.863	-0.942	32.463	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	191	PRO	0	-0.006	-0.001	34.482	0.000	0.000	0.000	0.000	0.000	0.000
150	A	192	GLY	0	-0.041	-0.021	35.271	0.002	0.002	0.000	0.000	0.000	0.000
151	A	193	HIS	0	0.044	0.027	32.206	0.001	0.001	0.000	0.000	0.000	0.000
152	A	194	ALA	0	0.014	-0.006	35.786	0.003	0.003	0.000	0.000	0.000	0.000
153	A	195	ASP	-1	-0.835	-0.918	34.571	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	196	ALA	0	0.017	0.031	36.878	0.002	0.002	0.000	0.000	0.000	0.000
155	A	197	PHE	0	0.015	0.006	38.486	0.004	0.004	0.000	0.000	0.000	0.000
156	A	198	TYR	0	0.014	0.003	39.577	0.004	0.004	0.000	0.000	0.000	0.000
157	A	199	ASN	0	-0.015	-0.027	38.062	0.002	0.002	0.000	0.000	0.000	0.000
158	A	200	ALA	0	0.018	0.028	41.692	0.002	0.002	0.000	0.000	0.000	0.000
159	A	201	GLY	0	-0.018	-0.017	43.939	0.003	0.003	0.000	0.000	0.000	0.000
160	A	202	VAL	0	-0.042	-0.031	44.018	0.002	0.002	0.000	0.000	0.000	0.000
161	A	203	THR	0	0.010	-0.004	44.083	0.001	0.001	0.000	0.000	0.000	0.000
162	A	204	TYR	0	0.006	-0.021	46.694	0.003	0.003	0.000	0.000	0.000	0.000
163	A	205	ALA	0	-0.033	-0.014	49.552	0.002	0.002	0.000	0.000	0.000	0.000
164	A	206	TYR	0	-0.009	0.002	47.811	0.001	0.001	0.000	0.000	0.000	0.000
165	A	207	LYS	1	0.759	0.878	49.518	0.038	0.038	0.000	0.000	0.000	0.000
166	A	208	GLU	-1	-0.987	-0.975	52.822	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	209	ASN	0	-0.005	-0.013	53.769	0.002	0.002	0.000	0.000	0.000	0.000
168	A	210	ARG	1	0.938	0.950	53.886	0.029	0.029	0.000	0.000	0.000	0.000
169	A	211	GLU	-1	-0.922	-0.953	55.526	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	212	LYS	1	0.860	0.910	50.854	0.031	0.031	0.000	0.000	0.000	0.000
171	A	213	ALA	0	0.003	0.018	49.702	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	214	LEU	0	-0.007	-0.013	49.282	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	215	GLU	-1	-0.814	-0.882	49.661	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	216	MET	0	-0.030	-0.023	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	LEU	0	0.012	0.014	45.014	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.823	-0.898	45.850	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	219	LYS	1	0.780	0.883	43.629	0.039	0.039	0.000	0.000	0.000	0.000
178	A	220	ALA	0	0.052	0.027	41.633	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	221	ILE	0	-0.040	-0.020	41.526	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	222	ASP	-1	-0.924	-0.947	43.367	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	223	ILE	0	-0.017	0.016	37.951	0.000	0.000	0.000	0.000	0.000	0.000
182	A	224	GLN	0	-0.050	-0.035	35.700	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	225	PRO	0	-0.007	-0.015	39.625	0.000	0.000	0.000	0.000	0.000	0.000
184	A	226	ASP	-1	-0.918	-0.948	37.773	-0.065	-0.065	0.000	0.000	0.000	0.000
185	A	227	HIS	0	0.047	0.026	37.738	0.000	0.000	0.000	0.000	0.000	0.000
186	A	228	MET	0	0.003	-0.023	40.089	0.004	0.004	0.000	0.000	0.000	0.000
187	A	229	LEU	0	0.001	0.012	39.095	0.003	0.003	0.000	0.000	0.000	0.000
188	A	230	ALA	0	0.055	0.030	42.370	0.003	0.003	0.000	0.000	0.000	0.000
189	A	231	LEU	0	-0.042	-0.021	44.063	0.003	0.003	0.000	0.000	0.000	0.000
190	A	232	HIS	0	-0.051	-0.044	44.598	0.004	0.004	0.000	0.000	0.000	0.000
191	A	233	ALA	0	-0.010	0.000	46.111	0.002	0.002	0.000	0.000	0.000	0.000
192	A	234	LYS	1	0.841	0.908	47.986	0.039	0.039	0.000	0.000	0.000	0.000
193	A	235	LYS	1	0.832	0.931	50.266	0.039	0.039	0.000	0.000	0.000	0.000
194	A	236	LEU	0	-0.008	0.005	50.376	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)