FMO DATABASE

FMODB ID: LZ7Y9

Calculation Name: 4FGP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FGP

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZXA4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2110757.579318
FMO2-HF: Nuclear repulsion	2036935.784844
FMO2-HF: Total energy	-73821.794474
FMO2-MP2: Total energy	-74038.823374

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:56:ALA)

Summations of interaction energy for fragment #1(A:56: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.
0.937	2.725	0.003	-0.743	-1.051	0.005

Interaction energy analysis for fragmet #1(A:56:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.029

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	58	LEU	0	0.011	-0.012	3.830	-0.278	1.064	-0.018	-0.646	-0.679	0.005
4	A	59	ILE	0	0.005	0.015	6.580	0.449	0.449	0.000	0.000	0.000	0.000
5	A	60	SER	0	-0.027	-0.024	10.127	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	61	VAL	0	0.065	0.029	12.492	0.038	0.038	0.000	0.000	0.000	0.000
7	A	62	GLU	-1	-0.865	-0.934	15.420	-0.529	-0.529	0.000	0.000	0.000	0.000
8	A	63	LYS	1	0.865	0.929	8.220	1.786	1.786	0.000	0.000	0.000	0.000
9	A	64	ILE	0	0.017	0.020	14.713	0.054	0.054	0.000	0.000	0.000	0.000
10	A	65	GLN	0	0.010	0.000	17.090	0.045	0.045	0.000	0.000	0.000	0.000
11	A	66	LYS	1	0.922	0.957	17.323	0.487	0.487	0.000	0.000	0.000	0.000
12	A	67	LEU	0	0.038	0.030	15.278	0.036	0.036	0.000	0.000	0.000	0.000
13	A	68	ALA	0	0.017	0.035	19.427	0.041	0.041	0.000	0.000	0.000	0.000
14	A	69	GLN	0	-0.022	-0.006	22.562	0.023	0.023	0.000	0.000	0.000	0.000
15	A	70	SER	0	-0.069	-0.050	21.662	0.017	0.017	0.000	0.000	0.000	0.000
16	A	71	TYR	0	0.055	0.038	19.810	0.029	0.029	0.000	0.000	0.000	0.000
17	A	72	GLN	0	0.000	-0.027	25.626	0.008	0.008	0.000	0.000	0.000	0.000
18	A	73	GLY	0	0.016	0.004	28.646	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	74	ASP	-1	-0.836	-0.935	29.283	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	75	THR	0	0.018	0.013	23.836	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	76	ARG	1	0.870	0.951	24.320	0.176	0.176	0.000	0.000	0.000	0.000
22	A	77	LYS	1	0.930	0.952	24.878	0.136	0.136	0.000	0.000	0.000	0.000
23	A	78	ARG	1	0.894	0.967	23.106	0.185	0.185	0.000	0.000	0.000	0.000
24	A	79	PHE	0	0.029	0.020	17.594	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	80	THR	0	-0.039	-0.023	20.799	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	81	ALA	0	-0.017	-0.006	22.770	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	82	TRP	0	0.033	0.014	13.498	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	83	GLY	0	0.029	0.008	18.065	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	84	ASN	0	0.022	-0.004	19.129	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	85	LEU	0	-0.028	0.007	18.408	0.010	0.010	0.000	0.000	0.000	0.000
31	A	86	ILE	0	0.007	-0.007	13.960	0.009	0.009	0.000	0.000	0.000	0.000
32	A	87	ASP	-1	-0.834	-0.934	17.516	-0.385	-0.385	0.000	0.000	0.000	0.000
33	A	88	SER	0	-0.141	-0.063	19.758	0.029	0.029	0.000	0.000	0.000	0.000
34	A	89	LEU	0	0.006	-0.010	18.587	0.032	0.032	0.000	0.000	0.000	0.000
35	A	90	LYS	1	0.973	1.005	14.937	0.518	0.518	0.000	0.000	0.000	0.000
36	A	91	LYS	1	0.913	0.946	18.556	0.279	0.279	0.000	0.000	0.000	0.000
37	A	92	LYS	1	0.888	0.980	20.353	0.238	0.238	0.000	0.000	0.000	0.000
38	A	93	PRO	0	0.033	0.007	20.866	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	94	VAL	0	0.116	0.058	18.251	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	95	LYS	1	0.953	0.985	20.253	0.075	0.075	0.000	0.000	0.000	0.000
41	A	96	ILE	0	0.015	0.004	22.819	0.000	0.000	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.025	-0.020	17.098	0.007	0.007	0.000	0.000	0.000	0.000
43	A	98	LEU	0	0.030	0.009	17.247	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	99	GLU	-1	-0.901	-0.962	19.635	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	100	LYS	1	0.919	0.959	22.023	0.170	0.170	0.000	0.000	0.000	0.000
46	A	101	VAL	0	0.027	0.026	15.993	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	102	ASN	0	0.031	0.017	19.343	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	103	SER	0	-0.027	-0.032	21.136	0.004	0.004	0.000	0.000	0.000	0.000
49	A	104	PHE	0	-0.019	0.001	20.501	0.006	0.006	0.000	0.000	0.000	0.000
50	A	105	PHE	0	0.036	-0.018	17.059	0.001	0.001	0.000	0.000	0.000	0.000
51	A	106	ASN	0	0.048	0.032	21.599	0.002	0.002	0.000	0.000	0.000	0.000
52	A	107	GLN	0	-0.088	-0.020	24.416	0.021	0.021	0.000	0.000	0.000	0.000
53	A	108	PHE	0	-0.077	-0.030	22.153	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	109	ASN	0	0.022	0.017	25.562	0.016	0.016	0.000	0.000	0.000	0.000
55	A	110	TYR	0	0.023	0.000	24.616	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	111	GLU	-1	-0.901	-0.958	24.303	-0.103	-0.103	0.000	0.000	0.000	0.000
57	A	112	THR	0	-0.017	-0.021	26.136	0.001	0.001	0.000	0.000	0.000	0.000
58	A	113	ASP	-1	-0.756	-0.871	27.669	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	114	PRO	0	-0.086	-0.040	29.144	0.002	0.002	0.000	0.000	0.000	0.000
60	A	115	ILE	0	-0.078	-0.042	32.168	0.003	0.003	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.039	-0.028	29.247	0.002	0.002	0.000	0.000	0.000	0.000
62	A	117	GLY	0	-0.004	0.014	31.599	0.002	0.002	0.000	0.000	0.000	0.000
63	A	118	ALA	0	-0.034	-0.025	27.363	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	119	SER	0	-0.075	-0.035	22.295	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	120	ASP	-1	-0.863	-0.939	23.173	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	121	ASP	-1	-0.962	-0.983	21.965	0.035	0.035	0.000	0.000	0.000	0.000
67	A	122	TYR	0	-0.134	-0.096	17.207	0.026	0.026	0.000	0.000	0.000	0.000
68	A	123	TRP	0	0.014	0.013	13.030	0.009	0.009	0.000	0.000	0.000	0.000
69	A	124	LYS	1	0.793	0.871	15.432	0.128	0.128	0.000	0.000	0.000	0.000
70	A	125	SER	0	-0.029	-0.024	11.763	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	126	PRO	0	0.018	-0.015	11.121	0.031	0.031	0.000	0.000	0.000	0.000
72	A	127	VAL	0	0.029	0.000	13.633	0.041	0.041	0.000	0.000	0.000	0.000
73	A	128	GLU	-1	-0.722	-0.831	15.638	-0.185	-0.185	0.000	0.000	0.000	0.000
74	A	129	PHE	0	0.057	0.054	16.995	0.021	0.021	0.000	0.000	0.000	0.000
75	A	130	ILE	0	-0.038	-0.021	17.878	0.026	0.026	0.000	0.000	0.000	0.000
76	A	131	VAL	0	-0.040	-0.037	19.863	0.025	0.025	0.000	0.000	0.000	0.000
77	A	132	ASP	-1	-0.820	-0.888	21.531	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	133	GLY	0	-0.090	-0.034	22.809	0.016	0.016	0.000	0.000	0.000	0.000
79	A	134	GLY	0	0.002	-0.016	22.607	0.012	0.012	0.000	0.000	0.000	0.000
80	A	135	GLY	0	0.011	0.015	21.179	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	136	ASP	-1	-0.648	-0.793	20.683	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	137	CYS	0	-0.037	-0.021	21.114	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	138	GLU	-1	-0.865	-0.959	17.701	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	139	ASP	-1	-0.756	-0.880	16.737	-0.154	-0.154	0.000	0.000	0.000	0.000
85	A	140	PHE	0	-0.098	-0.046	16.868	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	141	ALA	0	-0.050	-0.018	16.293	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	142	ILE	0	0.036	0.016	11.501	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	143	ILE	0	-0.026	0.001	12.153	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	144	LYS	1	0.804	0.901	13.709	0.096	0.096	0.000	0.000	0.000	0.000
90	A	145	TYR	0	0.016	0.000	6.409	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	146	PHE	0	0.052	0.005	5.439	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	147	THR	0	-0.050	-0.024	9.781	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	148	LEU	0	-0.010	-0.015	12.779	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	149	VAL	0	0.036	0.029	6.166	0.022	0.022	0.000	0.000	0.000	0.000
95	A	150	ALA	0	-0.048	-0.014	9.633	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	151	VAL	0	-0.101	-0.046	10.967	0.054	0.054	0.000	0.000	0.000	0.000
97	A	152	GLY	0	-0.045	-0.027	12.308	0.063	0.063	0.000	0.000	0.000	0.000
98	A	153	VAL	0	-0.044	-0.008	12.926	0.063	0.063	0.000	0.000	0.000	0.000
99	A	154	PRO	0	0.023	0.013	10.647	-0.090	-0.090	0.000	0.000	0.000	0.000
100	A	155	SER	0	0.009	-0.015	6.468	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.900	-0.946	8.642	0.064	0.064	0.000	0.000	0.000	0.000
102	A	157	GLN	0	-0.058	-0.028	10.800	0.013	0.013	0.000	0.000	0.000	0.000
103	A	158	LEU	0	-0.050	-0.015	10.750	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	159	ARG	1	0.928	0.973	11.182	-0.114	-0.114	0.000	0.000	0.000	0.000
105	A	160	ILE	0	0.052	0.028	11.026	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	161	THR	0	-0.034	-0.024	14.248	0.056	0.056	0.000	0.000	0.000	0.000
107	A	162	TYR	0	0.064	0.044	17.678	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	163	ALA	0	0.013	-0.016	20.023	0.015	0.015	0.000	0.000	0.000	0.000
109	A	164	ALA	0	0.027	0.022	23.508	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	165	SER	0	0.038	0.026	27.082	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	166	LEU	0	-0.065	-0.054	29.116	0.003	0.003	0.000	0.000	0.000	0.000
112	A	167	THR	0	-0.014	-0.011	32.209	0.001	0.001	0.000	0.000	0.000	0.000
113	A	168	LEU	0	0.010	0.004	29.221	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	169	ASN	0	-0.072	-0.018	32.653	0.003	0.003	0.000	0.000	0.000	0.000
115	A	170	GLN	0	0.038	0.023	28.518	0.005	0.005	0.000	0.000	0.000	0.000
116	A	171	ALA	0	-0.039	-0.019	24.199	0.000	0.000	0.000	0.000	0.000	0.000
117	A	172	HIS	0	0.007	-0.022	24.292	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	173	MET	0	-0.030	0.007	17.328	0.007	0.007	0.000	0.000	0.000	0.000
119	A	174	VAL	0	-0.008	0.005	19.449	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	175	LEU	0	-0.021	-0.009	13.339	0.006	0.006	0.000	0.000	0.000	0.000
121	A	176	SER	0	-0.044	-0.023	16.325	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	177	PHE	0	0.019	-0.006	15.803	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	178	TYR	0	0.002	-0.014	16.165	0.019	0.019	0.000	0.000	0.000	0.000
124	A	179	PRO	0	-0.045	-0.018	17.600	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	180	THR	0	0.046	0.041	19.328	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	181	PRO	0	0.031	0.007	17.028	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	182	GLU	-1	-0.902	-0.957	19.215	0.072	0.072	0.000	0.000	0.000	0.000
128	A	183	SER	0	-0.090	-0.042	22.000	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	184	GLU	-1	-0.812	-0.889	22.519	0.000	0.000	0.000	0.000	0.000	0.000
130	A	185	PRO	0	-0.016	0.002	19.879	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	186	LEU	0	-0.058	-0.044	20.814	0.001	0.001	0.000	0.000	0.000	0.000
132	A	187	ILE	0	0.005	0.003	20.399	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	188	LEU	0	-0.022	-0.022	17.720	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	189	ASP	-1	-0.725	-0.849	20.325	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	190	SER	0	-0.022	-0.033	22.495	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	191	LEU	0	-0.007	0.013	24.137	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	192	GLU	-1	-0.866	-0.934	26.795	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	193	SER	0	-0.036	-0.019	26.440	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	194	LYS	1	0.864	0.939	26.927	0.045	0.045	0.000	0.000	0.000	0.000
140	A	195	ILE	0	0.006	0.020	21.842	0.000	0.000	0.000	0.000	0.000	0.000
141	A	196	LEU	0	-0.038	-0.021	25.237	0.004	0.004	0.000	0.000	0.000	0.000
142	A	197	LYS	1	0.973	0.984	25.176	0.024	0.024	0.000	0.000	0.000	0.000
143	A	198	ALA	0	0.072	0.035	24.337	0.001	0.001	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.068	-0.060	26.112	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	ALA	0	-0.103	-0.049	29.136	0.001	0.001	0.000	0.000	0.000	0.000
146	A	201	ARG	1	0.766	0.860	26.195	0.033	0.033	0.000	0.000	0.000	0.000
147	A	202	PRO	0	0.033	0.025	28.770	0.005	0.005	0.000	0.000	0.000	0.000
148	A	203	ASP	-1	-0.822	-0.899	29.975	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	204	LEU	0	-0.006	0.010	24.245	0.002	0.002	0.000	0.000	0.000	0.000
150	A	205	LYS	1	0.975	0.986	27.136	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	206	PRO	0	-0.017	-0.011	21.789	0.005	0.005	0.000	0.000	0.000	0.000
152	A	207	VAL	0	-0.026	-0.001	22.258	0.007	0.007	0.000	0.000	0.000	0.000
153	A	208	TYR	0	-0.039	-0.024	16.029	0.021	0.021	0.000	0.000	0.000	0.000
154	A	209	SER	0	-0.016	-0.001	15.633	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	210	PHE	0	0.052	0.005	10.779	0.061	0.061	0.000	0.000	0.000	0.000
156	A	211	ASN	0	0.024	0.019	8.089	0.033	0.033	0.000	0.000	0.000	0.000
157	A	212	ALA	0	0.031	0.009	3.265	-0.099	0.105	0.022	-0.065	-0.162	0.000
158	A	213	GLU	-1	-0.874	-0.917	4.220	0.609	0.851	-0.001	-0.032	-0.210	0.000
159	A	214	GLY	0	0.011	0.002	6.487	0.122	0.122	0.000	0.000	0.000	0.000
160	A	215	LEU	0	0.003	0.009	10.165	-0.097	-0.097	0.000	0.000	0.000	0.000
161	A	216	TRP	0	-0.033	-0.020	10.751	0.002	0.002	0.000	0.000	0.000	0.000
162	A	217	LEU	0	0.021	0.009	16.730	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	218	ALA	0	0.032	0.020	20.252	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	219	LYS	1	0.767	0.914	22.069	-0.120	-0.120	0.000	0.000	0.000	0.000
165	A	220	THR	0	0.028	0.016	25.254	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	221	ARG	1	0.899	0.959	21.324	-0.166	-0.166	0.000	0.000	0.000	0.000
167	A	222	GLY	0	0.035	-0.010	26.774	0.001	0.001	0.000	0.000	0.000	0.000
168	A	223	GLU	-1	-0.782	-0.930	24.829	0.114	0.114	0.000	0.000	0.000	0.000
169	A	224	SER	0	-0.038	-0.026	20.312	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	225	SER	0	-0.037	-0.013	19.043	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	226	LEU	0	-0.010	-0.001	17.899	0.010	0.010	0.000	0.000	0.000	0.000
172	A	227	MET	0	-0.043	0.002	9.915	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	228	GLY	0	0.005	0.009	14.670	0.035	0.035	0.000	0.000	0.000	0.000
174	A	229	ASP	-1	-0.815	-0.931	9.975	1.267	1.267	0.000	0.000	0.000	0.000
175	A	230	SER	0	0.003	0.012	7.083	-0.098	-0.098	0.000	0.000	0.000	0.000
176	A	231	LYS	1	0.896	0.934	5.989	-2.064	-2.064	0.000	0.000	0.000	0.000
177	A	232	SER	0	-0.075	-0.030	10.118	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	233	LEU	0	0.000	0.013	12.261	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	234	GLY	0	0.041	0.011	12.369	0.021	0.021	0.000	0.000	0.000	0.000
180	A	235	LYS	1	0.925	0.962	13.358	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	236	TRP	0	0.011	0.003	7.610	-0.147	-0.147	0.000	0.000	0.000	0.000
182	A	237	ASP	-1	-0.793	-0.900	8.433	0.842	0.842	0.000	0.000	0.000	0.000
183	A	238	ALA	0	-0.023	-0.013	8.887	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	239	LEU	0	-0.027	0.004	9.108	-0.106	-0.106	0.000	0.000	0.000	0.000
185	A	240	MET	0	-0.011	-0.024	4.900	-0.160	-0.160	0.000	0.000	0.000	0.000
186	A	241	LYS	1	0.864	0.932	6.681	-0.923	-0.923	0.000	0.000	0.000	0.000
187	A	242	ARG	1	0.824	0.919	8.257	0.020	0.020	0.000	0.000	0.000	0.000
188	A	243	MET	0	-0.099	-0.027	7.339	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	244	GLU	-1	-1.046	-1.005	5.038	-0.328	-0.328	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ALA)