FMO DATABASE

FMODB ID: KRN43

Calculation Name: 3GKU-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2086648.249001
FMO2-HF: Nuclear repulsion	2003095.232335
FMO2-HF: Total energy	-83553.016666
FMO2-MP2: Total energy	-83796.601046

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:0:ACE )

Summations of interaction energy for fragment #1(A:0: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.
0.822	1.715	-0.014	-0.38	-0.499	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.010

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	2	ASP	-1	-0.854	-0.925	3.809	0.291	1.184	-0.014	-0.380	-0.499
4	A	3	MET	0	-0.061	-0.050	7.246	-0.148	-0.148	0.000	0.000	0.000
5	A	4	VAL	0	0.054	0.057	9.854	0.134	0.134	0.000	0.000	0.000
6	A	5	THR	0	-0.039	-0.022	13.261	0.004	0.004	0.000	0.000	0.000
7	A	6	VAL	0	0.008	0.015	15.698	0.022	0.022	0.000	0.000	0.000
8	A	7	THR	0	-0.017	-0.012	19.184	0.010	0.010	0.000	0.000	0.000
9	A	8	ALA	0	-0.031	-0.038	22.512	-0.001	-0.001	0.000	0.000	0.000
10	A	9	LYS	1	0.995	1.011	25.992	0.053	0.053	0.000	0.000	0.000
11	A	10	THR	0	0.048	0.038	28.199	0.001	0.001	0.000	0.000	0.000
12	A	11	VAL	0	0.050	0.008	22.922	-0.005	-0.005	0.000	0.000	0.000
13	A	12	GLU	-1	-0.926	-0.968	24.455	-0.098	-0.098	0.000	0.000	0.000
14	A	13	GLU	-1	-0.855	-0.942	26.177	-0.083	-0.083	0.000	0.000	0.000
15	A	14	ALA	0	-0.023	-0.001	21.973	-0.007	-0.007	0.000	0.000	0.000
16	A	15	VAL	0	0.045	0.016	21.251	-0.015	-0.015	0.000	0.000	0.000
17	A	16	THR	0	0.002	0.004	21.874	-0.013	-0.013	0.000	0.000	0.000
18	A	17	LYS	1	0.897	0.942	22.749	0.093	0.093	0.000	0.000	0.000
19	A	18	ALA	0	0.024	0.013	18.027	-0.003	-0.003	0.000	0.000	0.000
20	A	19	LEU	0	-0.002	-0.006	18.960	-0.022	-0.022	0.000	0.000	0.000
21	A	20	ILE	0	-0.040	-0.009	20.763	-0.005	-0.005	0.000	0.000	0.000
22	A	21	GLU	-1	-0.951	-0.987	17.340	-0.177	-0.177	0.000	0.000	0.000
23	A	22	LEU	0	-0.064	-0.030	13.421	-0.015	-0.015	0.000	0.000	0.000
24	A	23	GLN	0	-0.082	-0.030	16.930	-0.029	-0.029	0.000	0.000	0.000
25	A	24	THR	0	-0.017	0.001	17.009	-0.009	-0.009	0.000	0.000	0.000
26	A	25	THR	0	-0.018	-0.029	19.142	0.025	0.025	0.000	0.000	0.000
27	A	26	SER	0	0.054	0.014	20.649	-0.018	-0.018	0.000	0.000	0.000
28	A	27	ASP	-1	-0.883	-0.925	21.527	-0.219	-0.219	0.000	0.000	0.000
29	A	28	LYS	1	0.857	0.932	17.609	0.238	0.238	0.000	0.000	0.000
30	A	29	LEU	0	0.029	0.033	16.228	-0.050	-0.050	0.000	0.000	0.000
31	A	30	THR	0	-0.046	-0.017	13.237	0.005	0.005	0.000	0.000	0.000
32	A	31	TYR	0	-0.021	-0.026	14.966	-0.014	-0.014	0.000	0.000	0.000
33	A	32	GLU	-1	-0.878	-0.927	13.121	-0.235	-0.235	0.000	0.000	0.000
34	A	33	ILE	0	-0.031	-0.036	16.595	0.006	0.006	0.000	0.000	0.000
35	A	34	VAL	0	-0.049	-0.015	16.980	0.007	0.007	0.000	0.000	0.000
36	A	35	GLU	-1	-0.879	-0.959	19.557	-0.039	-0.039	0.000	0.000	0.000
37	A	36	LYS	1	0.940	0.983	23.267	0.078	0.078	0.000	0.000	0.000
38	A	37	GLY	0	0.046	0.016	26.046	0.005	0.005	0.000	0.000	0.000
39	A	38	SER	0	-0.004	-0.015	28.473	0.002	0.002	0.000	0.000	0.000
40	A	39	ALA	0	-0.002	-0.006	32.194	0.000	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.027	0.014	35.365	0.000	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.015	0.016	38.737	0.002	0.002	0.000	0.000	0.000
43	A	42	LEU	0	0.033	0.003	41.737	0.000	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.018	0.003	41.812	0.000	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.022	-0.036	37.440	0.000	0.000	0.000	0.000	0.000
46	A	45	GLY	0	0.055	0.053	36.528	-0.001	-0.001	0.000	0.000	0.000
47	A	46	SER	0	-0.099	-0.033	33.428	-0.003	-0.003	0.000	0.000	0.000
48	A	47	LYS	1	0.926	0.932	29.062	0.027	0.027	0.000	0.000	0.000
49	A	48	PRO	0	-0.024	0.044	25.558	-0.003	-0.003	0.000	0.000	0.000
50	A	49	ALA	0	0.055	0.020	24.872	0.002	0.002	0.000	0.000	0.000
51	A	50	ILE	0	-0.065	-0.034	19.031	-0.001	-0.001	0.000	0.000	0.000
52	A	51	ILE	0	-0.036	-0.013	18.144	0.002	0.002	0.000	0.000	0.000
53	A	52	ARG	1	0.947	0.980	12.219	0.149	0.149	0.000	0.000	0.000
54	A	53	ALA	0	0.036	-0.001	14.034	-0.001	-0.001	0.000	0.000	0.000
55	A	54	LYS	1	0.928	0.986	8.571	1.069	1.069	0.000	0.000	0.000
56	A	55	ARG	1	1.018	1.002	11.666	0.565	0.565	0.000	0.000	0.000
57	A	56	LYS	1	0.889	0.938	11.806	0.235	0.235	0.000	0.000	0.000
58	A	57	GLU	-1	-0.947	-0.988	8.692	-0.984	-0.984	0.000	0.000	0.000
59	A	58	THR	0	-0.071	-0.017	11.837	0.160	0.160	0.000	0.000	0.000
60	A	59	LEU	0	-0.003	-0.016	12.858	-0.042	-0.042	0.000	0.000	0.000
61	A	60	GLN	0	0.080	0.018	14.222	-0.007	-0.007	0.000	0.000	0.000
62	A	61	ASP	-1	-0.792	-0.900	9.409	-0.743	-0.743	0.000	0.000	0.000
63	A	62	LYS	1	0.930	0.968	9.657	0.430	0.430	0.000	0.000	0.000
64	A	63	ALA	0	-0.055	-0.019	11.380	0.060	0.060	0.000	0.000	0.000
65	A	64	ILE	0	0.001	-0.009	9.353	0.055	0.055	0.000	0.000	0.000
66	A	65	GLU	-1	-0.846	-0.904	5.452	-0.618	-0.618	0.000	0.000	0.000
67	A	66	PHE	0	-0.058	-0.030	8.240	0.160	0.160	0.000	0.000	0.000
68	A	67	LEU	0	-0.008	-0.026	11.301	0.071	0.071	0.000	0.000	0.000
69	A	68	GLU	-1	-0.919	-0.948	7.711	0.052	0.052	0.000	0.000	0.000
70	A	69	GLN	0	0.023	0.010	9.075	0.140	0.140	0.000	0.000	0.000
71	A	70	VAL	0	-0.041	-0.026	10.221	0.039	0.039	0.000	0.000	0.000
72	A	71	PHE	0	0.002	-0.044	13.594	0.008	0.008	0.000	0.000	0.000
73	A	72	ASP	-1	-0.917	-0.924	11.060	0.419	0.419	0.000	0.000	0.000
74	A	73	ALA	0	0.008	0.002	13.079	0.008	0.008	0.000	0.000	0.000
75	A	74	MET	0	-0.181	-0.094	15.095	-0.022	-0.022	0.000	0.000	0.000
76	A	75	ASN	0	-0.057	-0.015	16.371	0.007	0.007	0.000	0.000	0.000
77	A	76	MET	0	-0.095	-0.047	16.510	-0.021	-0.021	0.000	0.000	0.000
78	A	77	ALA	0	0.051	0.041	15.308	0.012	0.012	0.000	0.000	0.000
79	A	78	VAL	0	-0.090	-0.062	14.734	-0.027	-0.027	0.000	0.000	0.000
80	A	79	ASP	-1	-0.856	-0.917	14.349	0.042	0.042	0.000	0.000	0.000
81	A	80	ILE	0	-0.037	-0.023	12.092	-0.017	-0.017	0.000	0.000	0.000
82	A	81	SER	0	-0.024	-0.005	14.778	-0.012	-0.012	0.000	0.000	0.000
83	A	82	VAL	0	-0.010	-0.043	15.235	0.008	0.008	0.000	0.000	0.000
84	A	83	GLU	-1	-0.949	-0.942	17.904	-0.112	-0.112	0.000	0.000	0.000
85	A	84	TYR	0	-0.021	-0.022	19.248	0.007	0.007	0.000	0.000	0.000
86	A	85	ASN	0	0.005	0.015	21.202	-0.005	-0.005	0.000	0.000	0.000
87	A	86	GLU	-1	-0.857	-0.957	22.364	-0.185	-0.185	0.000	0.000	0.000
88	A	87	THR	0	-0.043	-0.027	24.611	0.003	0.003	0.000	0.000	0.000
89	A	88	GLU	-1	-0.902	-0.953	27.922	-0.081	-0.081	0.000	0.000	0.000
90	A	89	LYS	1	0.783	0.929	25.224	0.135	0.135	0.000	0.000	0.000
91	A	90	GLU	-1	-0.950	-0.994	24.517	-0.084	-0.084	0.000	0.000	0.000
92	A	91	MET	0	-0.043	-0.012	16.747	-0.008	-0.008	0.000	0.000	0.000
93	A	92	ASN	0	-0.032	-0.032	21.400	0.021	0.021	0.000	0.000	0.000
94	A	93	VAL	0	-0.010	-0.006	16.554	-0.006	-0.006	0.000	0.000	0.000
95	A	94	ASN	0	0.010	-0.015	19.463	0.022	0.022	0.000	0.000	0.000
96	A	95	LEU	0	0.002	0.011	17.271	-0.006	-0.006	0.000	0.000	0.000
97	A	96	LYS	1	0.959	0.973	19.341	0.025	0.025	0.000	0.000	0.000
98	A	97	GLY	0	0.066	0.014	19.175	0.004	0.004	0.000	0.000	0.000
99	A	98	ASP	-1	-0.912	-0.960	20.735	0.055	0.055	0.000	0.000	0.000
100	A	99	ASP	-1	-0.788	-0.899	19.897	0.095	0.095	0.000	0.000	0.000
101	A	100	MET	0	-0.095	-0.037	19.398	-0.010	-0.010	0.000	0.000	0.000
102	A	101	GLY	0	-0.044	-0.021	22.611	-0.010	-0.010	0.000	0.000	0.000
103	A	102	ILE	0	-0.004	0.006	23.824	-0.007	-0.007	0.000	0.000	0.000
104	A	103	LEU	0	0.026	0.009	23.018	-0.006	-0.006	0.000	0.000	0.000
105	A	104	ILE	0	0.016	0.000	27.266	-0.007	-0.007	0.000	0.000	0.000
106	A	105	GLY	0	-0.011	-0.006	30.305	-0.004	-0.004	0.000	0.000	0.000
107	A	106	LYS	1	0.909	0.938	28.011	-0.026	-0.026	0.000	0.000	0.000
108	A	107	ARG	1	1.028	1.033	25.880	-0.009	-0.009	0.000	0.000	0.000
109	A	108	GLY	0	-0.018	0.015	26.618	-0.005	-0.005	0.000	0.000	0.000
110	A	109	GLN	0	0.065	0.006	27.437	-0.001	-0.001	0.000	0.000	0.000
111	A	110	THR	0	-0.042	0.008	23.654	-0.004	-0.004	0.000	0.000	0.000
112	A	111	LEU	0	0.094	0.045	22.672	-0.004	-0.004	0.000	0.000	0.000
113	A	112	ASP	-1	-0.927	-0.965	23.592	-0.039	-0.039	0.000	0.000	0.000
114	A	113	SER	0	-0.072	-0.043	23.552	-0.006	-0.006	0.000	0.000	0.000
115	A	114	LEU	0	0.053	0.030	17.739	-0.008	-0.008	0.000	0.000	0.000
116	A	115	GLN	0	0.041	0.032	19.907	-0.017	-0.017	0.000	0.000	0.000
117	A	116	TYR	0	-0.064	-0.032	21.627	-0.014	-0.014	0.000	0.000	0.000
118	A	117	LEU	0	0.012	-0.004	18.813	-0.008	-0.008	0.000	0.000	0.000
119	A	118	VAL	0	0.083	0.034	15.719	-0.015	-0.015	0.000	0.000	0.000
120	A	119	SER	0	0.010	-0.003	17.905	-0.027	-0.027	0.000	0.000	0.000
121	A	120	LEU	0	-0.056	-0.012	20.339	-0.010	-0.010	0.000	0.000	0.000
122	A	121	VAL	0	-0.008	-0.004	14.088	-0.010	-0.010	0.000	0.000	0.000
123	A	122	VAL	0	0.032	-0.004	16.226	-0.020	-0.020	0.000	0.000	0.000
124	A	123	ASN	0	-0.045	-0.039	17.608	-0.011	-0.011	0.000	0.000	0.000
125	A	124	LYS	1	0.929	1.003	15.886	0.194	0.194	0.000	0.000	0.000
126	A	125	SER	0	-0.119	-0.059	16.016	-0.023	-0.023	0.000	0.000	0.000
127	A	126	SER	0	-0.014	-0.024	18.329	-0.027	-0.027	0.000	0.000	0.000
128	A	127	SER	0	-0.018	-0.001	21.261	0.010	0.010	0.000	0.000	0.000
129	A	128	ASP	-1	-0.840	-0.888	24.449	-0.119	-0.119	0.000	0.000	0.000
130	A	129	TYR	0	-0.014	-0.018	24.555	-0.006	-0.006	0.000	0.000	0.000
131	A	130	ILE	0	-0.001	0.000	21.169	0.001	0.001	0.000	0.000	0.000
132	A	131	ARG	1	0.931	0.972	24.214	0.084	0.084	0.000	0.000	0.000
133	A	132	VAL	0	0.014	0.027	19.407	-0.006	-0.006	0.000	0.000	0.000
134	A	133	LYS	1	0.850	0.930	22.565	0.087	0.087	0.000	0.000	0.000
135	A	134	LEU	0	0.027	0.017	18.787	-0.009	-0.009	0.000	0.000	0.000
136	A	135	ASP	-1	-0.865	-0.950	22.195	-0.027	-0.027	0.000	0.000	0.000
137	A	136	THR	0	0.043	0.026	22.327	-0.001	-0.001	0.000	0.000	0.000
138	A	137	GLU	-1	-0.823	-0.891	24.199	-0.021	-0.021	0.000	0.000	0.000
139	A	138	ASN	0	0.055	0.019	26.463	0.003	0.003	0.000	0.000	0.000
140	A	139	TYR	0	-0.024	-0.015	27.725	0.005	0.005	0.000	0.000	0.000
141	A	140	ARG	1	0.814	0.905	25.536	0.043	0.043	0.000	0.000	0.000
142	A	141	GLU	-1	-0.877	-0.921	30.576	-0.027	-0.027	0.000	0.000	0.000
143	A	142	ARG	1	0.855	0.922	28.709	0.015	0.015	0.000	0.000	0.000
144	A	143	ARG	1	0.842	0.902	32.302	0.007	0.007	0.000	0.000	0.000
145	A	144	LYS	1	0.919	0.949	34.380	0.025	0.025	0.000	0.000	0.000
146	A	145	GLU	-1	-0.864	-0.923	36.683	-0.012	-0.012	0.000	0.000	0.000
147	A	146	THR	0	-0.052	-0.017	36.714	0.003	0.003	0.000	0.000	0.000
148	A	147	LEU	0	0.012	-0.001	36.132	0.002	0.002	0.000	0.000	0.000
149	A	148	GLU	-1	-0.832	-0.927	40.033	-0.016	-0.016	0.000	0.000	0.000
150	A	149	THR	0	-0.086	-0.048	42.199	0.001	0.001	0.000	0.000	0.000
151	A	150	LEU	0	-0.017	0.003	41.519	0.001	0.001	0.000	0.000	0.000
152	A	151	ALA	0	0.003	0.005	44.046	0.001	0.001	0.000	0.000	0.000
153	A	152	LYS	1	0.959	0.974	45.245	0.010	0.010	0.000	0.000	0.000
154	A	153	ASN	0	-0.018	-0.003	46.095	0.000	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.021	-0.036	46.857	0.001	0.001	0.000	0.000	0.000
156	A	155	ALA	0	0.049	0.030	49.536	0.000	0.000	0.000	0.000	0.000
157	A	156	TYR	0	-0.036	-0.011	51.820	0.000	0.000	0.000	0.000	0.000
158	A	157	LYS	1	1.041	1.009	49.122	-0.003	-0.003	0.000	0.000	0.000
159	A	158	VAL	0	-0.019	0.045	52.403	0.000	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.903	0.948	54.892	0.005	0.005	0.000	0.000	0.000
161	A	160	ARG	1	0.928	0.957	56.958	0.000	0.000	0.000	0.000	0.000
162	A	161	THR	0	-0.043	-0.037	56.324	0.000	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.899	0.953	58.802	0.002	0.002	0.000	0.000	0.000
164	A	163	ARG	1	0.971	1.000	53.900	-0.004	-0.004	0.000	0.000	0.000
165	A	164	SER	0	-0.024	-0.026	53.245	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.026	-0.017	48.381	0.001	0.001	0.000	0.000	0.000
167	A	166	SER	0	-0.003	0.007	46.876	-0.001	-0.001	0.000	0.000	0.000
168	A	167	LEU	0	-0.037	-0.015	42.702	0.001	0.001	0.000	0.000	0.000
169	A	168	GLU	-1	-0.857	-0.930	38.772	0.005	0.005	0.000	0.000	0.000
170	A	169	PRO	0	-0.050	-0.035	37.934	-0.002	-0.002	0.000	0.000	0.000
171	A	170	MET	0	0.001	0.011	36.314	-0.001	-0.001	0.000	0.000	0.000
172	A	171	ASN	0	0.090	0.069	32.349	-0.003	-0.003	0.000	0.000	0.000
173	A	172	PRO	0	0.049	-0.003	34.121	0.000	0.000	0.000	0.000	0.000
174	A	173	TYR	0	0.018	0.008	31.441	-0.001	-0.001	0.000	0.000	0.000
175	A	174	GLU	-1	-0.828	-0.903	33.983	-0.007	-0.007	0.000	0.000	0.000
176	A	175	ARG	1	0.877	0.940	36.659	0.007	0.007	0.000	0.000	0.000
177	A	176	ARG	1	0.940	0.979	38.765	0.023	0.023	0.000	0.000	0.000
178	A	177	ILE	0	-0.003	0.001	36.074	0.000	0.000	0.000	0.000	0.000
179	A	178	ILE	0	0.041	0.020	40.310	0.000	0.000	0.000	0.000	0.000
180	A	179	HIS	0	-0.046	-0.030	43.013	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.017	-0.003	43.191	0.000	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.028	0.001	44.031	0.000	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.037	-0.028	45.768	0.001	0.001	0.000	0.000	0.000
184	A	183	GLN	0	-0.035	-0.005	46.863	0.000	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.028	-0.022	49.833	0.000	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.814	-0.895	52.603	-0.006	-0.006	0.000	0.000	0.000
187	A	186	LYS	1	0.921	0.948	54.325	0.010	0.010	0.000	0.000	0.000
188	A	187	TYR	0	-0.011	-0.020	56.888	0.000	0.000	0.000	0.000	0.000
189	A	188	VAL	0	-0.051	-0.014	52.317	0.001	0.001	0.000	0.000	0.000
190	A	189	VAL	0	-0.004	0.001	52.890	-0.001	-0.001	0.000	0.000	0.000
191	A	190	THR	0	-0.006	0.000	47.731	0.001	0.001	0.000	0.000	0.000
192	A	191	ARG	1	0.966	0.956	48.325	0.001	0.001	0.000	0.000	0.000
193	A	192	SER	0	-0.053	-0.015	43.774	0.001	0.001	0.000	0.000	0.000
194	A	193	ASP	-1	-0.857	-0.913	45.275	-0.001	-0.001	0.000	0.000	0.000
195	A	194	GLY	0	0.055	0.024	43.842	0.000	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.878	-0.929	41.385	-0.002	-0.002	0.000	0.000	0.000
197	A	196	GLU	-1	-0.851	-0.922	35.775	-0.004	-0.004	0.000	0.000	0.000
198	A	197	PRO	0	0.006	-0.009	34.522	0.001	0.001	0.000	0.000	0.000
199	A	198	PHE	0	-0.016	-0.034	36.592	0.001	0.001	0.000	0.000	0.000
200	A	199	ARG	1	0.875	0.953	39.239	0.004	0.004	0.000	0.000	0.000
201	A	200	HIS	0	0.009	-0.002	40.034	-0.001	-0.001	0.000	0.000	0.000
202	A	201	VAL	0	0.027	0.011	42.582	-0.001	-0.001	0.000	0.000	0.000
203	A	202	ILE	0	-0.083	-0.037	44.869	0.001	0.001	0.000	0.000	0.000
204	A	203	ILE	0	0.023	0.006	47.090	-0.001	-0.001	0.000	0.000	0.000
205	A	204	SER	0	-0.001	-0.008	50.543	0.001	0.001	0.000	0.000	0.000
206	A	205	LEU	0	-0.022	-0.005	54.347	-0.001	-0.001	0.000	0.000	0.000
207	A	206	LYS	1	0.950	0.985	56.544	0.008	0.008	0.000	0.000	0.000
208	A	207	ARG	1	0.945	0.957	58.558	0.003	0.003	0.000	0.000	0.000
209	A	208	GLU	-1	-0.943	-0.971	61.803	-0.006	-0.006	0.000	0.000	0.000
210	A	209	NME	0	0.002	0.019	64.829	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )