FMO DATABASE

FMODB ID: GNL51

Calculation Name: 3PLT-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PLT

Chain ID: A

ChEMBL ID:

UniProt ID: Q12230

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	216
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2034826.031202
FMO2-HF: Nuclear repulsion	1950893.276475
FMO2-HF: Total energy	-83932.754727
FMO2-MP2: Total energy	-84180.745695

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:50:ACE )

Summations of interaction energy for fragment #1(A:50: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.
-0.892	-0.087	2.56	-1.86	-1.506	0

Interaction energy analysis for fragmet #1(A:50:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.020

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].
3	A	52	PRO	0	0.029	0.007	3.854	0.836	1.766	-0.006	-0.474	-0.451
4	A	53	GLU	-1	-0.836	-0.933	7.162	-0.078	-0.078	0.000	0.000	0.000
5	A	54	LEU	0	-0.050	-0.019	8.656	0.017	0.017	0.000	0.000	0.000
6	A	55	ALA	0	0.019	0.032	8.244	0.020	0.020	0.000	0.000	0.000
7	A	56	ARG	1	0.939	0.976	2.083	-2.569	-2.694	2.566	-1.386	-1.055
8	A	57	LYS	1	1.001	0.992	7.794	0.068	0.068	0.000	0.000	0.000
9	A	58	LEU	0	0.098	0.082	10.998	0.034	0.034	0.000	0.000	0.000
10	A	59	SER	0	-0.040	-0.037	8.308	-0.047	-0.047	0.000	0.000	0.000
11	A	60	GLN	0	-0.043	-0.027	7.430	0.016	0.016	0.000	0.000	0.000
12	A	61	LEU	0	0.042	0.037	10.744	0.044	0.044	0.000	0.000	0.000
13	A	62	VAL	0	0.030	0.014	13.199	0.015	0.015	0.000	0.000	0.000
14	A	63	LYS	1	0.871	0.933	10.478	0.201	0.201	0.000	0.000	0.000
15	A	64	THR	0	0.021	-0.002	13.512	0.038	0.038	0.000	0.000	0.000
16	A	65	GLU	-1	-0.681	-0.774	15.903	-0.095	-0.095	0.000	0.000	0.000
17	A	66	LYS	1	0.838	0.929	15.882	0.239	0.239	0.000	0.000	0.000
18	A	67	GLY	0	-0.034	-0.011	17.733	0.012	0.012	0.000	0.000	0.000
19	A	68	VAL	0	0.043	0.027	19.273	0.012	0.012	0.000	0.000	0.000
20	A	69	LEU	0	0.021	0.022	21.714	0.004	0.004	0.000	0.000	0.000
21	A	70	ARG	1	0.954	0.959	18.603	0.118	0.118	0.000	0.000	0.000
22	A	71	ALA	0	-0.007	0.005	23.445	0.008	0.008	0.000	0.000	0.000
23	A	72	MET	0	-0.028	-0.010	25.366	0.007	0.007	0.000	0.000	0.000
24	A	73	GLU	-1	-0.891	-0.943	25.417	-0.081	-0.081	0.000	0.000	0.000
25	A	74	VAL	0	-0.024	-0.001	27.212	0.004	0.004	0.000	0.000	0.000
26	A	75	VAL	0	-0.030	-0.004	29.732	0.004	0.004	0.000	0.000	0.000
27	A	76	ALA	0	0.011	0.013	31.681	0.003	0.003	0.000	0.000	0.000
28	A	77	SER	0	-0.006	-0.013	32.410	0.002	0.002	0.000	0.000	0.000
29	A	78	GLU	-1	-0.924	-0.967	33.131	-0.019	-0.019	0.000	0.000	0.000
30	A	79	ARG	1	0.897	0.953	34.862	0.029	0.029	0.000	0.000	0.000
31	A	80	ARG	1	0.904	0.968	34.148	0.044	0.044	0.000	0.000	0.000
32	A	81	GLU	-1	-0.935	-0.970	38.137	-0.023	-0.023	0.000	0.000	0.000
33	A	82	ALA	0	-0.044	-0.023	39.703	0.002	0.002	0.000	0.000	0.000
34	A	83	ALA	0	-0.021	0.002	41.559	0.001	0.001	0.000	0.000	0.000
35	A	84	LYS	1	0.966	0.981	40.890	0.027	0.027	0.000	0.000	0.000
36	A	85	GLN	0	-0.011	-0.011	41.380	0.002	0.002	0.000	0.000	0.000
37	A	86	LEU	0	-0.020	0.010	45.578	0.001	0.001	0.000	0.000	0.000
38	A	87	SER	0	0.046	0.005	47.400	0.001	0.001	0.000	0.000	0.000
39	A	88	LEU	0	-0.044	-0.039	47.384	0.001	0.001	0.000	0.000	0.000
40	A	89	TRP	0	-0.047	-0.012	49.585	0.001	0.001	0.000	0.000	0.000
41	A	90	GLY	0	0.025	0.004	51.251	0.001	0.001	0.000	0.000	0.000
42	A	91	ALA	0	-0.029	-0.015	53.052	0.000	0.000	0.000	0.000	0.000
43	A	92	ASP	-1	-1.008	-0.995	54.984	-0.008	-0.008	0.000	0.000	0.000
44	A	93	ASN	0	-0.056	-0.033	55.901	0.001	0.001	0.000	0.000	0.000
45	A	94	ASP	-1	-0.884	-0.933	58.521	-0.006	-0.006	0.000	0.000	0.000
46	A	95	ASP	-1	-0.924	-0.973	59.619	-0.009	-0.009	0.000	0.000	0.000
47	A	96	ASP	-1	-0.839	-0.921	60.115	-0.008	-0.008	0.000	0.000	0.000
48	A	97	VAL	0	-0.028	-0.020	54.902	-0.001	-0.001	0.000	0.000	0.000
49	A	98	SER	0	-0.020	-0.008	55.300	-0.001	-0.001	0.000	0.000	0.000
50	A	99	ASP	-1	-0.760	-0.857	55.498	-0.014	-0.014	0.000	0.000	0.000
51	A	100	VAL	0	-0.012	-0.013	52.952	-0.001	-0.001	0.000	0.000	0.000
52	A	101	THR	0	-0.057	-0.026	50.217	-0.001	-0.001	0.000	0.000	0.000
53	A	102	ASP	-1	-0.896	-0.925	50.420	-0.017	-0.017	0.000	0.000	0.000
54	A	103	LYS	1	0.867	0.915	50.461	0.014	0.014	0.000	0.000	0.000
55	A	104	LEU	0	-0.029	-0.016	47.912	-0.001	-0.001	0.000	0.000	0.000
56	A	105	GLY	0	0.011	0.010	46.393	-0.001	-0.001	0.000	0.000	0.000
57	A	106	VAL	0	-0.001	-0.003	45.742	-0.002	-0.002	0.000	0.000	0.000
58	A	107	LEU	0	-0.007	-0.003	45.353	-0.002	-0.002	0.000	0.000	0.000
59	A	108	ILE	0	-0.028	-0.023	41.247	-0.002	-0.002	0.000	0.000	0.000
60	A	109	TYR	0	-0.007	-0.005	41.130	-0.002	-0.002	0.000	0.000	0.000
61	A	110	GLU	-1	-0.852	-0.920	40.662	-0.036	-0.036	0.000	0.000	0.000
62	A	111	LEU	0	-0.068	-0.024	38.464	-0.003	-0.003	0.000	0.000	0.000
63	A	112	GLY	0	-0.019	-0.004	36.559	-0.003	-0.003	0.000	0.000	0.000
64	A	113	GLU	-1	-0.855	-0.934	35.922	-0.045	-0.045	0.000	0.000	0.000
65	A	114	LEU	0	-0.017	-0.022	36.404	-0.004	-0.004	0.000	0.000	0.000
66	A	115	GLN	0	-0.046	-0.038	30.971	-0.003	-0.003	0.000	0.000	0.000
67	A	116	ASP	-1	-0.851	-0.954	31.854	-0.062	-0.062	0.000	0.000	0.000
68	A	117	GLN	0	0.003	0.013	31.981	-0.006	-0.006	0.000	0.000	0.000
69	A	118	PHE	0	-0.047	-0.027	28.328	-0.006	-0.006	0.000	0.000	0.000
70	A	119	ILE	0	0.012	0.007	26.892	-0.009	-0.009	0.000	0.000	0.000
71	A	120	ASP	-1	-0.901	-0.931	27.629	-0.092	-0.092	0.000	0.000	0.000
72	A	121	LYS	1	0.925	0.956	28.282	0.053	0.053	0.000	0.000	0.000
73	A	122	TYR	0	-0.080	-0.110	22.507	-0.008	-0.008	0.000	0.000	0.000
74	A	123	ASP	-1	-0.897	-0.950	23.064	-0.166	-0.166	0.000	0.000	0.000
75	A	124	GLN	0	-0.009	-0.018	23.288	-0.016	-0.016	0.000	0.000	0.000
76	A	125	TYR	0	-0.024	-0.019	21.522	-0.017	-0.017	0.000	0.000	0.000
77	A	126	ARG	1	0.958	0.980	16.396	0.197	0.197	0.000	0.000	0.000
78	A	127	VAL	0	-0.077	-0.048	19.222	-0.044	-0.044	0.000	0.000	0.000
79	A	128	THR	0	0.030	0.025	19.976	-0.027	-0.027	0.000	0.000	0.000
80	A	129	LEU	0	0.035	0.019	17.800	-0.022	-0.022	0.000	0.000	0.000
81	A	130	LYS	1	0.883	0.939	15.307	0.271	0.271	0.000	0.000	0.000
82	A	131	SER	0	-0.090	-0.053	16.080	-0.049	-0.049	0.000	0.000	0.000
83	A	132	ILE	0	0.054	0.026	17.279	-0.012	-0.012	0.000	0.000	0.000
84	A	133	ARG	1	0.935	0.950	11.153	0.645	0.645	0.000	0.000	0.000
85	A	134	ASN	0	-0.056	-0.029	13.533	-0.139	-0.139	0.000	0.000	0.000
86	A	135	ILE	0	0.009	0.020	14.825	-0.016	-0.016	0.000	0.000	0.000
87	A	136	GLU	-1	-0.866	-0.936	13.731	-0.311	-0.311	0.000	0.000	0.000
88	A	137	ALA	0	-0.078	-0.034	11.300	-0.041	-0.041	0.000	0.000	0.000
89	A	138	SER	0	-0.093	-0.058	12.567	0.025	0.025	0.000	0.000	0.000
90	A	139	VAL	0	0.069	0.029	15.596	0.032	0.032	0.000	0.000	0.000
91	A	140	GLN	0	-0.015	-0.007	10.333	0.044	0.044	0.000	0.000	0.000
92	A	141	PRO	0	0.015	0.020	13.123	0.055	0.055	0.000	0.000	0.000
93	A	142	SER	0	-0.062	-0.028	15.287	0.046	0.046	0.000	0.000	0.000
94	A	143	ARG	1	0.916	0.953	14.722	0.196	0.196	0.000	0.000	0.000
95	A	144	ASP	-1	-0.828	-0.929	12.266	-0.234	-0.234	0.000	0.000	0.000
96	A	145	ARG	1	0.906	0.956	15.402	0.167	0.167	0.000	0.000	0.000
97	A	146	LYS	1	0.976	0.998	18.800	0.092	0.092	0.000	0.000	0.000
98	A	147	GLU	-1	-0.940	-0.968	15.474	0.007	0.007	0.000	0.000	0.000
99	A	148	LYS	1	0.972	0.992	17.374	0.070	0.070	0.000	0.000	0.000
100	A	149	ILE	0	0.017	0.007	19.623	0.011	0.011	0.000	0.000	0.000
101	A	150	THR	0	-0.029	-0.019	22.018	0.007	0.007	0.000	0.000	0.000
102	A	151	ASP	-1	-0.883	-0.949	19.273	0.025	0.025	0.000	0.000	0.000
103	A	152	GLU	-1	-1.001	-1.005	22.585	-0.020	-0.020	0.000	0.000	0.000
104	A	153	ILE	0	-0.016	-0.004	24.743	0.005	0.005	0.000	0.000	0.000
105	A	154	ALA	0	-0.022	0.003	25.098	0.004	0.004	0.000	0.000	0.000
106	A	155	HIS	0	-0.023	-0.011	25.101	0.009	0.009	0.000	0.000	0.000
107	A	156	LEU	0	-0.054	-0.031	27.199	0.002	0.002	0.000	0.000	0.000
108	A	157	LYS	1	0.879	0.907	30.196	0.006	0.006	0.000	0.000	0.000
109	A	158	TYR	0	-0.069	-0.015	29.091	0.003	0.003	0.000	0.000	0.000
110	A	159	LYS	1	0.901	0.937	28.730	-0.039	-0.039	0.000	0.000	0.000
111	A	160	ASP	-1	-0.898	-0.949	32.473	0.006	0.006	0.000	0.000	0.000
112	A	161	PRO	0	-0.007	0.004	34.610	-0.003	-0.003	0.000	0.000	0.000
113	A	162	GLN	0	0.004	0.002	36.246	-0.003	-0.003	0.000	0.000	0.000
114	A	163	SER	0	-0.012	0.012	33.949	-0.003	-0.003	0.000	0.000	0.000
115	A	164	THR	0	0.048	0.011	36.565	-0.001	-0.001	0.000	0.000	0.000
116	A	165	LYS	1	0.945	0.966	28.397	0.016	0.016	0.000	0.000	0.000
117	A	166	ILE	0	0.040	0.021	32.148	-0.002	-0.002	0.000	0.000	0.000
118	A	167	PRO	0	0.024	0.031	32.943	-0.002	-0.002	0.000	0.000	0.000
119	A	168	VAL	0	-0.013	-0.008	32.251	-0.003	-0.003	0.000	0.000	0.000
120	A	169	LEU	0	0.036	0.018	27.262	-0.004	-0.004	0.000	0.000	0.000
121	A	170	GLU	-1	-0.838	-0.916	29.211	-0.016	-0.016	0.000	0.000	0.000
122	A	171	GLN	0	-0.035	-0.015	31.014	-0.002	-0.002	0.000	0.000	0.000
123	A	172	GLU	-1	-0.957	-1.010	25.986	-0.061	-0.061	0.000	0.000	0.000
124	A	173	LEU	0	0.023	0.017	24.949	-0.008	-0.008	0.000	0.000	0.000
125	A	174	VAL	0	-0.013	0.006	27.048	-0.005	-0.005	0.000	0.000	0.000
126	A	175	ARG	1	0.933	0.964	28.690	0.057	0.057	0.000	0.000	0.000
127	A	176	ALA	0	0.047	0.030	23.396	-0.007	-0.007	0.000	0.000	0.000
128	A	177	GLU	-1	-0.903	-0.969	24.053	-0.062	-0.062	0.000	0.000	0.000
129	A	178	ALA	0	-0.044	-0.013	25.484	-0.005	-0.005	0.000	0.000	0.000
130	A	179	GLU	-1	-0.971	-0.996	23.954	-0.103	-0.103	0.000	0.000	0.000
131	A	180	SER	0	-0.015	0.000	20.317	-0.009	-0.009	0.000	0.000	0.000
132	A	181	LEU	0	0.014	0.007	22.681	-0.008	-0.008	0.000	0.000	0.000
133	A	182	VAL	0	-0.002	0.011	25.145	-0.005	-0.005	0.000	0.000	0.000
134	A	183	ALA	0	-0.011	-0.002	20.943	-0.007	-0.007	0.000	0.000	0.000
135	A	184	GLU	-1	-0.858	-0.930	18.927	-0.173	-0.173	0.000	0.000	0.000
136	A	185	ALA	0	-0.020	-0.012	22.124	0.000	0.000	0.000	0.000	0.000
137	A	186	GLN	0	-0.032	-0.034	24.127	0.009	0.009	0.000	0.000	0.000
138	A	187	LEU	0	0.031	0.025	17.691	-0.003	-0.003	0.000	0.000	0.000
139	A	188	SER	0	-0.004	-0.006	21.730	0.000	0.000	0.000	0.000	0.000
140	A	189	ASN	0	-0.027	-0.020	23.731	0.009	0.009	0.000	0.000	0.000
141	A	190	ILE	0	0.016	0.029	21.866	0.001	0.001	0.000	0.000	0.000
142	A	191	THR	0	-0.025	-0.019	20.454	-0.008	-0.008	0.000	0.000	0.000
143	A	192	ARG	1	0.951	0.977	22.370	0.095	0.095	0.000	0.000	0.000
144	A	193	GLU	-1	-0.923	-0.956	25.610	-0.100	-0.100	0.000	0.000	0.000
145	A	194	LYS	1	0.950	0.977	22.377	0.177	0.177	0.000	0.000	0.000
146	A	195	LEU	0	-0.003	0.002	22.011	0.001	0.001	0.000	0.000	0.000
147	A	196	LYS	1	0.952	0.972	24.119	0.078	0.078	0.000	0.000	0.000
148	A	197	ALA	0	0.002	-0.018	27.438	0.006	0.006	0.000	0.000	0.000
149	A	198	ALA	0	-0.012	-0.002	23.790	0.002	0.002	0.000	0.000	0.000
150	A	199	TYR	0	0.004	-0.015	21.319	0.000	0.000	0.000	0.000	0.000
151	A	200	SER	0	-0.029	0.004	26.915	0.008	0.008	0.000	0.000	0.000
152	A	201	TYR	0	0.011	0.022	28.476	0.006	0.006	0.000	0.000	0.000
153	A	202	MET	0	0.003	0.004	25.350	0.007	0.007	0.000	0.000	0.000
154	A	203	PHE	0	0.010	-0.020	27.963	0.005	0.005	0.000	0.000	0.000
155	A	204	ASP	-1	-0.872	-0.917	31.315	-0.053	-0.053	0.000	0.000	0.000
156	A	205	SER	0	-0.043	-0.025	31.271	0.003	0.003	0.000	0.000	0.000
157	A	206	LEU	0	-0.032	-0.022	29.983	0.003	0.003	0.000	0.000	0.000
158	A	207	ARG	1	0.846	0.927	32.756	0.045	0.045	0.000	0.000	0.000
159	A	208	GLU	-1	-0.876	-0.933	36.031	-0.047	-0.047	0.000	0.000	0.000
160	A	209	LEU	0	-0.050	-0.015	32.645	0.003	0.003	0.000	0.000	0.000
161	A	210	SER	0	-0.037	-0.033	34.862	0.004	0.004	0.000	0.000	0.000
162	A	211	GLU	-1	-0.879	-0.946	37.437	-0.030	-0.030	0.000	0.000	0.000
163	A	212	LYS	1	0.977	0.991	39.956	0.042	0.042	0.000	0.000	0.000
164	A	213	PHE	0	-0.027	-0.017	36.228	0.002	0.002	0.000	0.000	0.000
165	A	214	ALA	0	-0.045	-0.018	40.719	0.002	0.002	0.000	0.000	0.000
166	A	215	LEU	0	-0.007	0.008	43.098	0.002	0.002	0.000	0.000	0.000
167	A	216	ILE	0	0.051	0.032	42.425	0.002	0.002	0.000	0.000	0.000
168	A	217	ALA	0	-0.033	-0.002	43.577	0.002	0.002	0.000	0.000	0.000
169	A	218	GLY	0	-0.022	-0.010	45.456	0.002	0.002	0.000	0.000	0.000
170	A	219	TYR	0	0.036	0.007	48.536	0.001	0.001	0.000	0.000	0.000
171	A	220	GLY	0	0.034	-0.001	47.993	0.001	0.001	0.000	0.000	0.000
172	A	221	LYS	1	0.878	0.928	49.019	0.011	0.011	0.000	0.000	0.000
173	A	222	ALA	0	0.011	0.007	50.860	0.001	0.001	0.000	0.000	0.000
174	A	223	LEU	0	0.025	0.004	51.075	0.001	0.001	0.000	0.000	0.000
175	A	224	LEU	0	-0.048	-0.024	49.948	0.001	0.001	0.000	0.000	0.000
176	A	225	GLU	-1	-0.986	-0.981	54.255	-0.009	-0.009	0.000	0.000	0.000
177	A	226	LEU	0	-0.072	-0.032	56.996	0.000	0.000	0.000	0.000	0.000
178	A	227	LEU	0	-0.048	-0.009	54.916	0.000	0.000	0.000	0.000	0.000
179	A	228	ASP	-1	-0.824	-0.892	58.512	-0.005	-0.005	0.000	0.000	0.000
180	A	229	ASP	-1	-0.949	-0.976	58.499	-0.005	-0.005	0.000	0.000	0.000
181	A	230	SER	0	-0.069	-0.055	60.590	0.001	0.001	0.000	0.000	0.000
182	A	231	PRO	0	-0.096	-0.052	63.407	0.000	0.000	0.000	0.000	0.000
183	A	232	VAL	0	0.068	0.043	65.096	0.000	0.000	0.000	0.000	0.000
184	A	233	THR	0	-0.057	-0.027	67.543	0.001	0.001	0.000	0.000	0.000
185	A	234	PRO	0	-0.030	-0.030	68.686	0.000	0.000	0.000	0.000	0.000
186	A	235	GLY	0	-0.015	-0.007	70.411	0.000	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.992	-0.986	72.624	-0.003	-0.003	0.000	0.000	0.000
188	A	237	ALA	0	-0.013	-0.002	69.986	0.000	0.000	0.000	0.000	0.000
189	A	238	ARG	1	0.902	0.948	62.087	0.006	0.006	0.000	0.000	0.000
190	A	239	PRO	0	-0.019	-0.016	67.127	0.000	0.000	0.000	0.000	0.000
191	A	240	ALA	0	-0.018	0.000	67.902	0.000	0.000	0.000	0.000	0.000
192	A	241	TYR	0	-0.009	-0.025	59.622	0.000	0.000	0.000	0.000	0.000
193	A	242	ASP	-1	-0.948	-0.984	65.606	-0.010	-0.010	0.000	0.000	0.000
194	A	243	GLY	0	0.030	0.023	61.808	0.000	0.000	0.000	0.000	0.000
195	A	244	TYR	0	0.022	0.010	60.397	-0.001	-0.001	0.000	0.000	0.000
196	A	245	GLU	-1	-0.976	-0.989	60.524	-0.013	-0.013	0.000	0.000	0.000
197	A	246	ALA	0	0.012	0.003	60.562	-0.001	-0.001	0.000	0.000	0.000
198	A	247	SER	0	0.034	0.022	56.521	-0.001	-0.001	0.000	0.000	0.000
199	A	248	ARG	1	0.904	0.940	56.032	0.015	0.015	0.000	0.000	0.000
200	A	249	GLN	0	-0.072	-0.040	56.547	-0.001	-0.001	0.000	0.000	0.000
201	A	250	ILE	0	0.053	0.036	52.661	-0.001	-0.001	0.000	0.000	0.000
202	A	251	ILE	0	-0.027	-0.010	51.361	-0.001	-0.001	0.000	0.000	0.000
203	A	252	MET	0	0.003	-0.002	52.024	-0.001	-0.001	0.000	0.000	0.000
204	A	253	ASP	-1	-0.846	-0.906	53.830	-0.019	-0.019	0.000	0.000	0.000
205	A	254	ALA	0	-0.041	-0.025	48.665	-0.001	-0.001	0.000	0.000	0.000
206	A	255	GLU	-1	-0.987	-0.999	48.738	-0.027	-0.027	0.000	0.000	0.000
207	A	256	SER	0	0.022	0.021	49.600	-0.001	-0.001	0.000	0.000	0.000
208	A	257	ALA	0	-0.038	-0.030	49.012	-0.001	-0.001	0.000	0.000	0.000
209	A	258	LEU	0	-0.050	-0.038	43.443	-0.002	-0.002	0.000	0.000	0.000
210	A	259	GLU	-1	-0.974	-0.972	45.450	-0.031	-0.031	0.000	0.000	0.000
211	A	260	SER	0	-0.092	-0.047	47.411	-0.001	-0.001	0.000	0.000	0.000
212	A	261	TRP	0	-0.032	-0.006	39.491	-0.001	-0.001	0.000	0.000	0.000
213	A	262	THR	0	-0.020	-0.026	44.018	-0.002	-0.002	0.000	0.000	0.000
214	A	263	LEU	0	-0.039	-0.018	37.992	0.001	0.001	0.000	0.000	0.000
215	A	264	ASP	-1	-0.910	-0.954	41.894	-0.039	-0.039	0.000	0.000	0.000
216	A	265	NME	0	-0.020	0.001	44.376	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ACE )