FMO DATABASE

FMODB ID: 858LY

Calculation Name: 4R9P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R9P

Chain ID: A

ChEMBL ID:

UniProt ID: A1Z8R1

Base Structure: X-ray

Registration Date: 2023-06-21

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2654624.314055
FMO2-HF: Nuclear repulsion	2568824.553724
FMO2-HF: Total energy	-85799.760331
FMO2-MP2: Total energy	-86047.118682

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:27:GLU)

Summations of interaction energy for fragment #1(A:27:GLU)

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.
-79.279	-74.937	0.154	-2.083	-2.412	0.006

Interaction energy analysis for fragmet #1(A:27:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.005 / q_NPA : -0.998

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	29	ASP	-1	-0.895	-0.931	3.302	27.460	30.655	-0.010	-1.654	-1.532	0.003
4	A	30	ILE	0	-0.024	-0.022	3.307	-4.024	-2.978	0.166	-0.397	-0.815	0.003
5	A	31	TRP	0	-0.035	-0.015	5.740	-1.448	-1.486	-0.001	-0.003	0.043	0.000
6	A	32	PHE	0	0.046	0.004	5.708	-1.382	-1.382	0.000	0.000	0.000	0.000
7	A	33	GLN	0	-0.005	-0.009	10.356	-2.210	-2.210	0.000	0.000	0.000	0.000
8	A	34	LYS	1	1.007	1.004	12.876	-14.010	-14.010	0.000	0.000	0.000	0.000
9	A	35	ASP	-1	-0.816	-0.911	15.212	14.765	14.765	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.900	0.944	9.864	-22.906	-22.906	0.000	0.000	0.000	0.000
11	A	37	LEU	0	0.052	0.055	11.539	0.060	0.060	0.000	0.000	0.000	0.000
12	A	38	TYR	0	0.013	0.003	12.813	-0.247	-0.247	0.000	0.000	0.000	0.000
13	A	39	LYS	1	0.970	0.987	15.099	-16.972	-16.972	0.000	0.000	0.000	0.000
14	A	40	GLU	-1	-0.838	-0.910	9.281	25.559	25.559	0.000	0.000	0.000	0.000
15	A	41	HIS	0	0.021	-0.003	11.427	0.184	0.184	0.000	0.000	0.000	0.000
16	A	42	ILE	0	-0.005	-0.001	15.247	-0.631	-0.631	0.000	0.000	0.000	0.000
17	A	43	GLN	0	-0.006	-0.021	15.748	0.145	0.145	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.848	-0.916	11.847	21.477	21.477	0.000	0.000	0.000	0.000
19	A	45	VAL	0	-0.013	-0.017	16.317	-0.385	-0.385	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.052	-0.036	19.735	-0.655	-0.655	0.000	0.000	0.000	0.000
21	A	47	ASP	-1	-0.927	-0.961	17.225	14.978	14.978	0.000	0.000	0.000	0.000
22	A	48	LYS	1	0.890	0.956	14.805	-17.468	-17.468	0.000	0.000	0.000	0.000
23	A	49	TRP	0	-0.025	-0.006	20.902	-0.196	-0.196	0.000	0.000	0.000	0.000
24	A	50	THR	0	-0.014	-0.021	24.118	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	51	GLN	0	-0.019	-0.003	21.725	0.105	0.105	0.000	0.000	0.000	0.000
26	A	52	ILE	0	-0.097	-0.037	21.446	0.288	0.288	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.845	-0.928	24.754	9.975	9.975	0.000	0.000	0.000	0.000
28	A	54	ASP	-1	-0.856	-0.934	27.848	9.602	9.602	0.000	0.000	0.000	0.000
29	A	55	GLU	-1	-0.871	-0.913	30.134	9.544	9.544	0.000	0.000	0.000	0.000
30	A	56	ILE	0	-0.143	-0.076	24.063	0.233	0.233	0.000	0.000	0.000	0.000
31	A	57	TRP	0	0.011	-0.020	27.547	0.145	0.145	0.000	0.000	0.000	0.000
32	A	58	ALA	0	-0.021	-0.027	24.162	0.075	0.075	0.000	0.000	0.000	0.000
33	A	59	LYS	1	0.918	0.990	15.489	-17.377	-17.377	0.000	0.000	0.000	0.000
34	A	60	VAL	0	-0.019	-0.018	19.450	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.046	-0.021	13.288	0.504	0.504	0.000	0.000	0.000	0.000
36	A	62	VAL	0	-0.003	0.006	15.043	-0.788	-0.788	0.000	0.000	0.000	0.000
37	A	63	PHE	0	0.020	-0.003	10.898	1.736	1.736	0.000	0.000	0.000	0.000
38	A	64	GLU	-1	-0.725	-0.833	12.180	19.726	19.726	0.000	0.000	0.000	0.000
39	A	65	ARG	1	0.791	0.886	11.755	-16.797	-16.797	0.000	0.000	0.000	0.000
40	A	66	ASN	0	0.007	-0.007	9.040	-0.752	-0.752	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.955	0.979	4.268	-48.126	-47.987	-0.001	-0.029	-0.108	0.000
42	A	68	ARG	1	0.769	0.880	8.063	-31.157	-31.157	0.000	0.000	0.000	0.000
43	A	69	VAL	0	0.003	-0.003	8.769	1.933	1.933	0.000	0.000	0.000	0.000
44	A	70	ALA	0	0.016	0.014	11.254	-0.753	-0.753	0.000	0.000	0.000	0.000
45	A	71	LYS	1	0.853	0.929	12.018	-21.877	-21.877	0.000	0.000	0.000	0.000
46	A	72	ALA	0	0.018	0.020	15.792	-0.282	-0.282	0.000	0.000	0.000	0.000
47	A	73	TYR	0	0.005	0.002	18.359	0.255	0.255	0.000	0.000	0.000	0.000
48	A	74	ALA	0	-0.009	-0.006	22.344	-0.229	-0.229	0.000	0.000	0.000	0.000
49	A	75	ARG	1	0.917	0.958	25.649	-11.094	-11.094	0.000	0.000	0.000	0.000
50	A	76	ALA	0	0.043	0.023	28.950	-0.325	-0.325	0.000	0.000	0.000	0.000
51	A	77	PRO	0	0.050	0.040	30.272	0.217	0.217	0.000	0.000	0.000	0.000
52	A	78	VAL	0	-0.056	-0.040	31.817	0.046	0.046	0.000	0.000	0.000	0.000
53	A	79	LEU	0	0.027	0.030	24.072	0.070	0.070	0.000	0.000	0.000	0.000
54	A	80	THR	0	-0.057	-0.029	28.305	-0.292	-0.292	0.000	0.000	0.000	0.000
55	A	81	ILE	0	0.018	0.018	22.719	0.338	0.338	0.000	0.000	0.000	0.000
56	A	82	ASN	0	0.019	-0.002	24.886	0.022	0.022	0.000	0.000	0.000	0.000
57	A	83	GLY	0	0.041	0.011	24.007	0.552	0.552	0.000	0.000	0.000	0.000
58	A	84	SER	0	-0.028	0.004	25.096	0.133	0.133	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.897	-0.965	22.756	12.915	12.915	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.863	-0.937	23.022	11.980	11.980	0.000	0.000	0.000	0.000
61	A	87	GLY	0	-0.006	0.021	20.707	0.223	0.223	0.000	0.000	0.000	0.000
62	A	88	PHE	0	-0.059	-0.037	21.037	-0.433	-0.433	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.788	-0.895	22.736	11.200	11.200	0.000	0.000	0.000	0.000
64	A	90	GLY	0	0.003	0.008	25.453	-0.419	-0.419	0.000	0.000	0.000	0.000
65	A	91	MET	0	-0.040	-0.034	27.012	-0.239	-0.239	0.000	0.000	0.000	0.000
66	A	92	ARG	1	0.889	0.939	25.657	-11.832	-11.832	0.000	0.000	0.000	0.000
67	A	93	ILE	0	-0.009	-0.003	20.514	0.284	0.284	0.000	0.000	0.000	0.000
68	A	94	GLY	0	-0.021	-0.016	22.844	-0.347	-0.347	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.019	-0.028	19.055	0.664	0.664	0.000	0.000	0.000	0.000
70	A	96	CYS	0	-0.066	-0.032	18.784	1.192	1.192	0.000	0.000	0.000	0.000
71	A	97	GLY	0	0.058	0.051	20.116	0.045	0.045	0.000	0.000	0.000	0.000
72	A	98	PHE	0	-0.086	-0.031	14.706	0.097	0.097	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.847	-0.914	13.065	20.596	20.596	0.000	0.000	0.000	0.000
74	A	100	ASN	0	-0.051	-0.069	10.061	3.764	3.764	0.000	0.000	0.000	0.000
75	A	101	PRO	0	0.013	0.023	8.339	-1.769	-1.769	0.000	0.000	0.000	0.000
76	A	102	MET	0	-0.030	-0.025	6.941	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.808	0.895	10.293	-21.318	-21.318	0.000	0.000	0.000	0.000
78	A	104	ASP	-1	-0.761	-0.850	13.502	19.218	19.218	0.000	0.000	0.000	0.000
79	A	105	GLN	0	0.037	-0.018	15.739	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	106	LYS	1	0.964	0.976	19.305	-14.030	-14.030	0.000	0.000	0.000	0.000
81	A	107	THR	0	-0.027	-0.034	15.750	-0.766	-0.766	0.000	0.000	0.000	0.000
82	A	108	ASP	-1	-0.864	-0.917	18.581	14.967	14.967	0.000	0.000	0.000	0.000
83	A	109	GLU	-1	-0.886	-0.936	20.078	12.671	12.671	0.000	0.000	0.000	0.000
84	A	110	MET	0	-0.078	-0.047	21.377	-0.803	-0.803	0.000	0.000	0.000	0.000
85	A	111	LYS	1	0.854	0.899	16.739	-18.370	-18.370	0.000	0.000	0.000	0.000
86	A	112	ARG	1	0.877	0.940	22.224	-14.300	-14.300	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.026	-0.004	25.367	-0.591	-0.591	0.000	0.000	0.000	0.000
88	A	114	ILE	0	-0.005	0.024	21.629	-0.370	-0.370	0.000	0.000	0.000	0.000
89	A	115	GLY	0	0.008	0.005	26.211	-0.395	-0.395	0.000	0.000	0.000	0.000
90	A	116	GLN	0	0.026	-0.017	28.437	0.195	0.195	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.008	0.016	27.467	0.011	0.011	0.000	0.000	0.000	0.000
92	A	118	VAL	0	0.022	0.000	26.653	-0.411	-0.411	0.000	0.000	0.000	0.000
93	A	119	LYS	1	0.902	0.965	28.855	-9.475	-9.475	0.000	0.000	0.000	0.000
94	A	120	ILE	0	0.005	-0.003	25.810	-0.158	-0.158	0.000	0.000	0.000	0.000
95	A	121	LYS	1	0.970	0.978	30.023	-8.435	-8.435	0.000	0.000	0.000	0.000
96	A	122	MET	0	-0.013	0.039	29.739	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	123	ASP	-1	-0.860	-0.915	32.804	8.263	8.263	0.000	0.000	0.000	0.000
98	A	124	ASP	-1	-0.837	-0.933	36.015	7.903	7.903	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.093	-0.040	38.311	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.058	0.026	34.018	0.056	0.056	0.000	0.000	0.000	0.000
101	A	127	ASN	0	-0.114	-0.078	32.843	0.328	0.328	0.000	0.000	0.000	0.000
102	A	128	ILE	0	0.022	0.022	27.514	0.059	0.059	0.000	0.000	0.000	0.000
103	A	129	LEU	0	-0.038	-0.036	31.558	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	130	ILE	0	0.002	-0.006	27.866	0.297	0.297	0.000	0.000	0.000	0.000
105	A	131	ARG	1	0.927	0.977	31.795	-8.566	-8.566	0.000	0.000	0.000	0.000
106	A	132	ARG	1	0.852	0.935	31.239	-9.293	-9.293	0.000	0.000	0.000	0.000
107	A	133	TYR	0	0.052	0.007	31.859	-0.267	-0.267	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.054	0.003	29.583	-0.160	-0.160	0.000	0.000	0.000	0.000
109	A	135	LYS	1	1.018	0.999	31.687	-9.246	-9.246	0.000	0.000	0.000	0.000
110	A	136	SER	0	-0.044	-0.023	28.490	-0.190	-0.190	0.000	0.000	0.000	0.000
111	A	137	ASN	0	0.008	-0.005	29.224	-0.336	-0.336	0.000	0.000	0.000	0.000
112	A	138	VAL	0	0.028	0.010	26.168	0.395	0.395	0.000	0.000	0.000	0.000
113	A	139	TYR	0	-0.028	-0.013	25.320	-0.396	-0.396	0.000	0.000	0.000	0.000
114	A	140	VAL	0	0.026	0.026	25.306	0.478	0.478	0.000	0.000	0.000	0.000
115	A	141	LYS	1	0.907	0.956	22.024	-12.857	-12.857	0.000	0.000	0.000	0.000
116	A	142	SER	0	0.004	-0.006	24.400	0.035	0.035	0.000	0.000	0.000	0.000
117	A	143	THR	0	-0.002	-0.010	20.964	0.270	0.270	0.000	0.000	0.000	0.000
118	A	144	ALA	0	-0.025	0.008	22.001	0.272	0.272	0.000	0.000	0.000	0.000
119	A	145	SER	0	-0.031	-0.024	20.267	0.374	0.374	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.125	-0.142	22.071	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	147	PRO	0	0.005	-0.015	25.062	-0.137	-0.137	0.000	0.000	0.000	0.000
122	A	148	ASN	0	-0.043	-0.022	27.661	0.032	0.032	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.770	-0.786	24.941	11.657	11.657	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.818	-0.932	29.287	8.594	8.594	0.000	0.000	0.000	0.000
125	A	151	THR	0	0.007	0.023	28.724	0.254	0.254	0.000	0.000	0.000	0.000
126	A	152	SER	0	0.016	-0.028	28.373	-0.330	-0.330	0.000	0.000	0.000	0.000
127	A	153	ILE	0	0.062	0.061	27.350	-0.125	-0.125	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.048	0.033	31.167	-0.296	-0.296	0.000	0.000	0.000	0.000
129	A	155	ALA	0	-0.006	-0.027	34.534	0.086	0.086	0.000	0.000	0.000	0.000
130	A	156	GLU	-1	-0.920	-0.972	37.177	7.908	7.908	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.008	0.011	30.588	0.017	0.017	0.000	0.000	0.000	0.000
132	A	158	LEU	0	-0.041	-0.023	31.679	0.046	0.046	0.000	0.000	0.000	0.000
133	A	159	LYS	1	0.913	0.960	34.291	-7.584	-7.584	0.000	0.000	0.000	0.000
134	A	160	LEU	0	-0.023	0.013	33.913	-0.146	-0.146	0.000	0.000	0.000	0.000
135	A	161	PRO	0	0.047	0.001	34.158	0.219	0.219	0.000	0.000	0.000	0.000
136	A	162	ASN	0	-0.026	0.001	28.379	0.247	0.247	0.000	0.000	0.000	0.000
137	A	163	GLN	0	-0.037	-0.019	28.366	0.149	0.149	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.003	0.002	29.763	0.343	0.343	0.000	0.000	0.000	0.000
139	A	165	LEU	0	0.010	0.008	29.573	-0.342	-0.342	0.000	0.000	0.000	0.000
140	A	166	GLU	-1	-0.837	-0.927	32.648	7.999	7.999	0.000	0.000	0.000	0.000
141	A	167	SER	0	-0.019	-0.023	35.627	0.182	0.182	0.000	0.000	0.000	0.000
142	A	168	GLU	-1	-0.970	-0.990	35.984	7.976	7.976	0.000	0.000	0.000	0.000
143	A	169	LYS	1	0.908	0.969	37.100	-7.915	-7.915	0.000	0.000	0.000	0.000
144	A	170	ILE	0	-0.045	-0.023	36.091	0.265	0.265	0.000	0.000	0.000	0.000
145	A	171	VAL	0	0.038	0.030	33.296	-0.160	-0.160	0.000	0.000	0.000	0.000
146	A	172	LYS	1	0.912	0.948	34.078	-8.037	-8.037	0.000	0.000	0.000	0.000
147	A	173	LEU	0	0.014	0.006	26.123	0.001	0.001	0.000	0.000	0.000	0.000
148	A	174	PHE	0	0.002	-0.002	28.630	0.160	0.160	0.000	0.000	0.000	0.000
149	A	175	ASP	-1	-0.876	-0.957	30.799	8.134	8.134	0.000	0.000	0.000	0.000
150	A	176	MET	0	0.076	0.042	32.143	0.083	0.083	0.000	0.000	0.000	0.000
151	A	177	LYS	1	0.958	0.986	34.916	-7.492	-7.492	0.000	0.000	0.000	0.000
152	A	178	LYS	1	0.804	0.902	34.324	-9.005	-9.005	0.000	0.000	0.000	0.000
153	A	179	PHE	0	0.045	0.029	28.931	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	180	GLN	0	0.029	0.007	33.502	0.019	0.019	0.000	0.000	0.000	0.000
155	A	181	SER	0	-0.077	-0.036	36.192	-0.197	-0.197	0.000	0.000	0.000	0.000
156	A	182	ASN	0	-0.003	-0.003	32.386	-0.387	-0.387	0.000	0.000	0.000	0.000
157	A	183	VAL	0	0.023	0.023	32.191	0.014	0.014	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.045	-0.029	34.524	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	185	ARG	1	0.856	0.897	36.865	-8.246	-8.246	0.000	0.000	0.000	0.000
160	A	186	GLU	-1	-0.792	-0.900	31.793	9.207	9.207	0.000	0.000	0.000	0.000
161	A	187	LEU	0	-0.039	-0.011	35.140	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.907	0.953	36.638	-7.505	-7.505	0.000	0.000	0.000	0.000
163	A	189	ARG	1	0.811	0.928	34.445	-8.788	-8.788	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.019	0.005	37.951	0.014	0.014	0.000	0.000	0.000	0.000
165	A	191	TYR	0	-0.032	-0.019	33.356	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	192	PRO	0	-0.018	0.012	33.104	0.239	0.239	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.794	-0.865	26.841	11.153	11.153	0.000	0.000	0.000	0.000
168	A	194	ARG	1	0.910	0.943	25.002	-11.000	-11.000	0.000	0.000	0.000	0.000
169	A	195	ARG	1	0.860	0.886	22.292	-11.669	-11.669	0.000	0.000	0.000	0.000
170	A	196	ARG	1	0.983	1.002	24.449	-10.226	-10.226	0.000	0.000	0.000	0.000
171	A	197	LEU	0	-0.035	-0.011	26.715	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	198	GLU	-1	-0.821	-0.932	22.742	12.508	12.508	0.000	0.000	0.000	0.000
173	A	199	THR	0	0.013	0.015	21.252	0.145	0.145	0.000	0.000	0.000	0.000
174	A	200	GLN	0	0.024	0.029	23.339	-0.119	-0.119	0.000	0.000	0.000	0.000
175	A	201	CYS	0	-0.047	-0.003	24.228	-0.381	-0.381	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.035	0.001	19.086	0.317	0.317	0.000	0.000	0.000	0.000
177	A	203	SER	0	-0.016	-0.009	22.797	-0.591	-0.591	0.000	0.000	0.000	0.000
178	A	204	ALA	0	0.038	0.026	20.550	0.612	0.612	0.000	0.000	0.000	0.000
179	A	205	VAL	0	-0.023	-0.007	21.527	-0.686	-0.686	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.022	0.009	21.341	0.704	0.704	0.000	0.000	0.000	0.000
181	A	207	PHE	0	0.012	-0.006	21.618	-0.910	-0.910	0.000	0.000	0.000	0.000
182	A	208	VAL	0	-0.009	0.023	23.069	0.373	0.373	0.000	0.000	0.000	0.000
183	A	209	LYS	1	0.837	0.881	22.759	-13.375	-13.375	0.000	0.000	0.000	0.000
184	A	210	SER	0	-0.022	-0.005	22.813	0.441	0.441	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.862	-0.924	20.204	13.582	13.582	0.000	0.000	0.000	0.000
186	A	212	ASN	0	-0.047	-0.036	22.744	-0.167	-0.167	0.000	0.000	0.000	0.000
187	A	213	ASP	-1	-0.804	-0.895	17.845	16.685	16.685	0.000	0.000	0.000	0.000
188	A	214	ILE	0	0.004	-0.012	16.502	0.143	0.143	0.000	0.000	0.000	0.000
189	A	215	LEU	0	-0.027	-0.016	12.317	0.577	0.577	0.000	0.000	0.000	0.000
190	A	216	GLU	-1	-0.891	-0.937	14.148	17.567	17.567	0.000	0.000	0.000	0.000
191	A	217	CYS	0	-0.103	-0.019	16.765	-0.942	-0.942	0.000	0.000	0.000	0.000
192	A	218	PRO	0	0.013	0.009	16.486	0.987	0.987	0.000	0.000	0.000	0.000
193	A	219	ILE	0	0.015	0.004	16.602	0.837	0.837	0.000	0.000	0.000	0.000
194	A	220	TRP	0	-0.052	-0.032	14.126	-1.895	-1.895	0.000	0.000	0.000	0.000
195	A	221	VAL	0	-0.001	0.013	17.205	0.809	0.809	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.004	-0.002	16.210	-0.620	-0.620	0.000	0.000	0.000	0.000
197	A	223	ILE	0	-0.016	-0.018	18.784	0.132	0.132	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.011	0.006	19.117	-0.217	-0.217	0.000	0.000	0.000	0.000
199	A	225	ASN	0	0.040	0.014	22.121	-0.203	-0.203	0.000	0.000	0.000	0.000
200	A	226	VAL	0	0.061	0.011	23.973	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	227	VAL	0	0.087	0.043	26.288	-0.209	-0.209	0.000	0.000	0.000	0.000
202	A	228	ALA	0	-0.036	-0.016	27.862	-0.241	-0.241	0.000	0.000	0.000	0.000
203	A	229	MET	0	-0.033	-0.033	22.030	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	230	ASP	-1	-0.852	-0.931	27.277	9.525	9.525	0.000	0.000	0.000	0.000
205	A	231	MET	0	-0.044	-0.030	29.934	-0.288	-0.288	0.000	0.000	0.000	0.000
206	A	232	LEU	0	-0.005	0.007	27.130	-0.224	-0.224	0.000	0.000	0.000	0.000
207	A	233	LYS	1	0.865	0.948	26.145	-11.008	-11.008	0.000	0.000	0.000	0.000
208	A	234	SER	0	0.009	0.015	30.411	-0.214	-0.214	0.000	0.000	0.000	0.000
209	A	235	LYS	1	0.827	0.914	33.209	-8.492	-8.492	0.000	0.000	0.000	0.000
210	A	236	LEU	0	0.019	0.027	31.977	0.076	0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:GLU)