FMO DATABASE

FMODB ID: LJMV9

Calculation Name: 4FBD-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FBD

Chain ID: A

ChEMBL ID:

UniProt ID:

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	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2152913.84235
FMO2-HF: Nuclear repulsion	2073194.068502
FMO2-HF: Total energy	-79719.773848
FMO2-MP2: Total energy	-79952.285778

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:13:ACE )

Summations of interaction energy for fragment #1(A:13: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.
0.874	1.897	-0.005	-0.449	-0.568	-0.001

Interaction energy analysis for fragmet #1(A:13:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.008

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	15	PRO	0	0.066	0.035	3.860	0.212	1.235	-0.005	-0.449	-0.568	-0.001
4	A	16	ALA	0	0.026	0.016	5.542	0.382	0.382	0.000	0.000	0.000	0.000
5	A	17	PRO	0	0.033	0.011	6.535	0.033	0.033	0.000	0.000	0.000	0.000
6	A	18	ALA	0	0.011	0.014	9.422	0.019	0.019	0.000	0.000	0.000	0.000
7	A	19	ASP	-1	-0.999	-0.996	9.089	-0.570	-0.570	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.073	-0.031	9.127	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	21	PRO	0	0.023	0.016	12.457	0.042	0.042	0.000	0.000	0.000	0.000
10	A	22	LEU	0	-0.012	-0.021	12.526	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	23	GLY	0	0.068	0.017	15.715	0.041	0.041	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.063	-0.044	19.215	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	25	ASP	-1	-0.822	-0.910	21.999	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	26	PRO	0	0.014	-0.054	24.330	0.003	0.003	0.000	0.000	0.000	0.000
15	A	27	PHE	0	-0.097	-0.018	27.640	0.009	0.009	0.000	0.000	0.000	0.000
16	A	28	CYS	0	0.020	0.016	25.810	0.001	0.001	0.000	0.000	0.000	0.000
17	A	29	TYR	0	-0.006	0.003	25.396	0.008	0.008	0.000	0.000	0.000	0.000
18	A	30	NME	0	-0.040	0.016	25.148	0.010	0.010	0.000	0.000	0.000	0.000
19	A	39	ACE	0	0.052	0.021	27.131	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.062	-0.051	27.143	0.004	0.004	0.000	0.000	0.000	0.000
21	A	41	ARG	1	0.996	1.009	28.809	0.074	0.074	0.000	0.000	0.000	0.000
22	A	42	ILE	0	0.011	0.021	26.439	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	SER	0	-0.024	-0.030	29.804	0.003	0.003	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.001	-0.004	31.829	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	45	VAL	0	0.035	0.032	27.981	0.002	0.002	0.000	0.000	0.000	0.000
26	A	46	THR	0	0.018	0.017	29.756	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	47	LYS	1	0.939	0.962	26.937	0.090	0.090	0.000	0.000	0.000	0.000
28	A	48	GLU	-1	-0.855	-0.931	25.343	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	49	GLU	-1	-0.918	-0.961	24.844	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	50	PHE	0	-0.044	-0.022	22.214	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	51	LEU	0	0.007	0.001	19.372	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.940	-0.957	20.016	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	53	LYS	1	1.053	1.010	20.449	0.062	0.062	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.062	-0.015	16.880	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	55	ASN	0	0.004	-0.011	15.798	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	56	GLU	-1	-0.927	-0.936	15.749	-0.059	-0.059	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.077	-0.067	17.046	0.015	0.015	0.000	0.000	0.000	0.000
38	A	58	VAL	0	-0.062	-0.026	11.277	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	59	THR	0	-0.041	-0.031	11.965	0.014	0.014	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.906	0.974	13.225	0.087	0.087	0.000	0.000	0.000	0.000
41	A	61	ASP	-1	-0.898	-0.940	13.780	0.007	0.007	0.000	0.000	0.000	0.000
42	A	62	ALA	0	0.006	-0.009	9.491	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	63	GLY	0	-0.025	-0.008	8.860	0.019	0.019	0.000	0.000	0.000	0.000
44	A	64	ILE	0	-0.064	-0.022	11.045	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	65	GLU	-1	-0.943	-0.960	8.067	-0.312	-0.312	0.000	0.000	0.000	0.000
46	A	66	PHE	0	0.025	-0.003	7.497	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	67	PHE	0	-0.015	-0.029	8.620	-0.136	-0.136	0.000	0.000	0.000	0.000
48	A	68	GLN	0	-0.084	-0.069	10.802	0.030	0.030	0.000	0.000	0.000	0.000
49	A	69	GLY	0	0.034	0.023	12.049	0.063	0.063	0.000	0.000	0.000	0.000
50	A	70	TYR	0	0.006	-0.006	15.707	0.042	0.042	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.028	0.043	17.522	0.015	0.015	0.000	0.000	0.000	0.000
52	A	72	PRO	0	-0.007	-0.019	13.983	-0.040	-0.040	0.000	0.000	0.000	0.000
53	A	73	PHE	0	0.010	0.011	14.164	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	74	CYS	0	0.001	0.028	16.049	0.009	0.009	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.906	0.946	7.332	1.172	1.172	0.000	0.000	0.000	0.000
56	A	76	HIS	1	0.831	0.920	13.135	0.370	0.370	0.000	0.000	0.000	0.000
57	A	77	LEU	0	0.058	0.052	12.036	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	78	TYR	0	-0.006	0.013	13.821	0.042	0.042	0.000	0.000	0.000	0.000
59	A	79	ILE	0	0.035	0.024	15.303	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	80	PRO	0	0.036	-0.004	17.602	0.009	0.009	0.000	0.000	0.000	0.000
61	A	81	ASN	0	-0.031	-0.024	20.904	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	82	PHE	0	-0.005	-0.005	21.652	0.012	0.012	0.000	0.000	0.000	0.000
63	A	83	VAL	0	-0.015	-0.002	25.358	0.005	0.005	0.000	0.000	0.000	0.000
64	A	84	GLY	0	0.000	0.009	27.742	0.005	0.005	0.000	0.000	0.000	0.000
65	A	85	ALA	0	0.001	0.011	27.264	0.003	0.003	0.000	0.000	0.000	0.000
66	A	86	LEU	0	0.041	0.016	29.163	0.001	0.001	0.000	0.000	0.000	0.000
67	A	87	PRO	0	-0.016	0.007	29.009	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	88	GLY	0	-0.003	-0.004	29.785	0.004	0.004	0.000	0.000	0.000	0.000
69	A	89	SER	0	-0.085	-0.055	30.799	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	LEU	0	0.052	0.033	32.677	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	PRO	0	0.013	0.000	33.331	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	92	ILE	0	-0.046	-0.006	35.175	0.002	0.002	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.039	-0.035	38.333	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	ALA	0	0.040	0.004	40.431	0.000	0.000	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.866	-0.923	43.558	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.060	-0.040	39.289	0.001	0.001	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.908	-0.949	43.091	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	98	HIS	0	-0.018	-0.019	44.027	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	99	LEU	0	-0.024	-0.010	44.443	0.000	0.000	0.000	0.000	0.000	0.000
80	A	100	LEU	0	-0.078	-0.016	40.169	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	101	ARG	1	0.879	0.954	43.903	0.033	0.033	0.000	0.000	0.000	0.000
82	A	102	SER	0	-0.018	-0.025	43.863	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	103	GLY	0	0.061	0.016	44.666	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	TYR	0	0.002	0.003	44.491	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	105	ILE	0	0.029	0.017	41.695	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.058	0.036	41.954	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	107	ARG	1	0.758	0.832	33.195	0.075	0.075	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.962	0.979	34.932	0.072	0.072	0.000	0.000	0.000	0.000
89	A	109	PRO	0	0.006	0.002	40.929	0.001	0.001	0.000	0.000	0.000	0.000
90	A	110	ASN	0	-0.016	-0.015	40.640	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	GLU	-1	-0.770	-0.834	37.661	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.009	-0.024	42.443	0.002	0.002	0.000	0.000	0.000	0.000
93	A	113	PRO	0	-0.028	-0.006	42.669	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	VAL	0	-0.024	-0.023	39.318	0.001	0.001	0.000	0.000	0.000	0.000
95	A	115	LEU	0	-0.028	0.005	42.650	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	THR	0	-0.065	-0.028	38.662	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	117	ARG	1	0.910	0.937	37.795	0.046	0.046	0.000	0.000	0.000	0.000
98	A	118	TRP	0	-0.054	-0.036	39.140	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	119	PHE	0	0.043	0.020	37.926	0.003	0.003	0.000	0.000	0.000	0.000
100	A	120	PRO	0	0.030	0.015	40.768	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	121	MET	0	0.060	0.016	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	122	SER	0	-0.082	-0.042	43.010	0.001	0.001	0.000	0.000	0.000	0.000
103	A	123	TYR	0	0.039	0.023	39.996	0.001	0.001	0.000	0.000	0.000	0.000
104	A	124	ALA	0	0.020	-0.005	38.736	0.000	0.000	0.000	0.000	0.000	0.000
105	A	125	LYS	1	0.821	0.917	39.517	0.030	0.030	0.000	0.000	0.000	0.000
106	A	126	ASP	-1	-0.874	-0.924	41.067	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	127	ALA	0	-0.051	-0.027	38.732	0.001	0.001	0.000	0.000	0.000	0.000
108	A	128	LEU	0	-0.070	-0.038	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	129	MET	0	0.033	0.017	33.294	0.002	0.002	0.000	0.000	0.000	0.000
110	A	130	PRO	0	-0.037	-0.028	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	131	ALA	0	-0.034	0.002	26.338	0.002	0.002	0.000	0.000	0.000	0.000
112	A	132	ALA	0	0.038	0.013	24.230	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	PHE	0	-0.053	-0.036	19.918	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	134	LEU	0	0.026	0.012	20.636	0.007	0.007	0.000	0.000	0.000	0.000
115	A	135	ASP	-1	-0.839	-0.911	17.929	-0.256	-0.256	0.000	0.000	0.000	0.000
116	A	136	LEU	0	-0.002	-0.011	16.675	0.019	0.019	0.000	0.000	0.000	0.000
117	A	137	ILE	0	-0.005	-0.017	16.723	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.013	-0.012	12.880	0.011	0.011	0.000	0.000	0.000	0.000
119	A	139	TYR	0	0.048	0.005	16.735	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	140	SER	0	0.008	0.013	15.990	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	ARG	1	0.943	0.975	16.250	0.260	0.260	0.000	0.000	0.000	0.000
122	A	142	GLU	-1	-0.901	-0.964	17.700	-0.233	-0.233	0.000	0.000	0.000	0.000
123	A	143	GLN	0	-0.048	-0.041	20.013	0.033	0.033	0.000	0.000	0.000	0.000
124	A	144	ILE	0	0.087	0.055	20.548	0.015	0.015	0.000	0.000	0.000	0.000
125	A	145	ALA	0	-0.003	0.034	23.222	0.018	0.018	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.923	0.949	22.901	0.174	0.174	0.000	0.000	0.000	0.000
127	A	147	GLU	-1	-0.905	-0.951	25.042	-0.145	-0.145	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.013	-0.006	26.698	0.010	0.010	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.035	-0.019	29.098	0.009	0.009	0.000	0.000	0.000	0.000
130	A	150	ALA	0	-0.011	-0.008	30.245	0.008	0.008	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.970	-0.978	31.430	-0.081	-0.081	0.000	0.000	0.000	0.000
132	A	152	SER	0	-0.052	-0.024	33.235	0.007	0.007	0.000	0.000	0.000	0.000
133	A	153	ASN	0	-0.108	-0.067	34.445	0.005	0.005	0.000	0.000	0.000	0.000
134	A	154	THR	0	-0.029	0.003	33.908	0.006	0.006	0.000	0.000	0.000	0.000
135	A	155	ALA	0	-0.002	-0.003	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	156	VAL	0	-0.010	-0.013	27.163	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	157	VAL	0	-0.013	0.000	28.698	0.002	0.002	0.000	0.000	0.000	0.000
138	A	158	ILE	0	-0.021	-0.016	22.193	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	159	ASP	-1	-0.821	-0.904	24.179	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	160	PRO	0	-0.047	-0.030	21.130	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	161	ASN	0	-0.025	-0.022	19.819	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.012	0.015	20.690	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	163	PRO	0	0.042	0.015	16.969	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	164	ALA	0	0.005	0.010	13.072	0.001	0.001	0.000	0.000	0.000	0.000
145	A	165	TRP	0	-0.043	-0.021	10.616	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	166	SER	0	0.007	0.001	15.231	0.033	0.033	0.000	0.000	0.000	0.000
147	A	167	ILE	0	0.001	-0.016	18.115	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	168	ILE	0	0.039	0.024	19.657	0.021	0.021	0.000	0.000	0.000	0.000
149	A	169	ALA	0	-0.015	-0.010	21.502	0.021	0.021	0.000	0.000	0.000	0.000
150	A	170	VAL	0	0.015	0.008	21.409	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.904	0.959	22.459	0.134	0.134	0.000	0.000	0.000	0.000
152	A	172	ALA	0	0.040	0.033	23.217	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	173	GLN	0	-0.106	-0.080	21.727	0.004	0.004	0.000	0.000	0.000	0.000
154	A	174	ASN	0	0.057	0.026	24.323	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	175	GLU	-1	-0.828	-0.882	23.152	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	176	LYS	1	0.923	0.976	14.986	0.133	0.133	0.000	0.000	0.000	0.000
157	A	177	TYR	0	0.024	0.008	17.900	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	178	SER	0	0.030	0.011	19.121	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	179	LEU	0	0.013	0.019	20.712	0.012	0.012	0.000	0.000	0.000	0.000
160	A	180	PRO	0	-0.018	0.012	24.398	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	181	MET	0	0.039	0.027	26.342	0.007	0.007	0.000	0.000	0.000	0.000
162	A	182	ALA	0	0.032	0.029	28.706	0.005	0.005	0.000	0.000	0.000	0.000
163	A	183	PRO	0	0.057	0.015	32.359	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	184	ILE	0	0.080	0.033	34.027	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	185	THR	0	-0.036	-0.015	31.377	0.002	0.002	0.000	0.000	0.000	0.000
166	A	186	MET	0	-0.016	-0.004	29.817	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	187	LEU	0	-0.013	0.003	32.636	0.001	0.001	0.000	0.000	0.000	0.000
168	A	188	ARG	1	1.011	1.020	35.016	0.067	0.067	0.000	0.000	0.000	0.000
169	A	189	ASN	0	-0.006	-0.006	30.264	0.002	0.002	0.000	0.000	0.000	0.000
170	A	190	THR	0	-0.085	-0.047	33.810	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	191	LEU	0	0.007	0.010	35.619	0.003	0.003	0.000	0.000	0.000	0.000
172	A	192	ILE	0	0.053	0.024	36.297	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.995	-0.996	38.217	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.830	-0.884	39.939	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	195	GLY	0	-0.058	0.004	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	196	GLY	0	-0.022	-0.037	32.941	0.000	0.000	0.000	0.000	0.000	0.000
177	A	197	SER	0	-0.049	-0.051	29.283	0.002	0.002	0.000	0.000	0.000	0.000
178	A	198	GLY	0	0.065	0.044	32.119	0.003	0.003	0.000	0.000	0.000	0.000
179	A	199	VAL	0	-0.086	-0.037	29.322	0.003	0.003	0.000	0.000	0.000	0.000
180	A	200	ALA	0	0.008	-0.004	32.532	0.001	0.001	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.011	-0.002	31.779	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	202	ASP	-1	-0.808	-0.887	26.663	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	203	ARG	1	0.956	0.940	30.208	0.045	0.045	0.000	0.000	0.000	0.000
184	A	204	GLU	-1	-0.918	-0.953	28.203	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.032	0.031	26.543	0.000	0.000	0.000	0.000	0.000	0.000
186	A	206	TYR	0	-0.015	-0.022	28.028	0.000	0.000	0.000	0.000	0.000	0.000
187	A	207	LYS	1	0.925	0.956	31.491	0.043	0.043	0.000	0.000	0.000	0.000
188	A	208	ALA	0	0.035	0.029	26.978	0.002	0.002	0.000	0.000	0.000	0.000
189	A	209	SER	0	-0.020	-0.042	29.119	0.002	0.002	0.000	0.000	0.000	0.000
190	A	210	VAL	0	-0.013	-0.021	30.037	0.003	0.003	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.047	-0.033	30.573	0.003	0.003	0.000	0.000	0.000	0.000
192	A	212	TYR	0	-0.023	-0.029	27.667	0.003	0.003	0.000	0.000	0.000	0.000
193	A	213	TRP	0	-0.023	-0.013	29.641	0.006	0.006	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.927	0.975	33.659	0.041	0.041	0.000	0.000	0.000	0.000
195	A	215	THR	0	0.009	-0.004	33.347	0.002	0.002	0.000	0.000	0.000	0.000
196	A	216	HIS	1	0.899	0.953	30.511	0.060	0.060	0.000	0.000	0.000	0.000
197	A	217	ALA	0	0.000	0.009	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.021	0.011	33.357	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.025	0.022	35.480	0.004	0.004	0.000	0.000	0.000	0.000
200	A	220	MET	0	-0.040	-0.030	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	221	ASP	-1	-0.935	-0.959	40.042	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	222	LYS	1	0.949	0.970	42.936	0.042	0.042	0.000	0.000	0.000	0.000
203	A	223	GLU	-1	-0.773	-0.871	45.678	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	224	SER	0	-0.030	-0.019	48.238	0.001	0.001	0.000	0.000	0.000	0.000
205	A	225	SER	0	-0.044	-0.029	48.289	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	226	LEU	0	-0.066	-0.027	49.308	0.000	0.000	0.000	0.000	0.000	0.000
207	A	227	GLU	-2	-1.889	-1.925	51.221	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ACE )