FMO DATABASE

FMODB ID: 5276Z

Calculation Name: 5KJP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5KJP

Chain ID: A

ChEMBL ID:

UniProt ID: P96404

Base Structure: X-ray

Registration Date: 2023-09-20

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2851299.283689
FMO2-HF: Nuclear repulsion	2759666.747987
FMO2-HF: Total energy	-91632.535702
FMO2-MP2: Total energy	-91901.685879

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:11:GLU)

Summations of interaction energy for fragment #1(A:11: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.
-16.335	-20.398	16.335	-6.845	-5.427	0.067

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.968

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	13	GLU	-1	-0.797	-0.909	3.334	34.930	36.774	0.035	-0.819	-1.060	0.001
4	A	14	VAL	0	-0.033	-0.006	5.914	-1.893	-1.893	0.000	0.000	0.000	0.000
5	A	15	LEU	0	-0.036	-0.011	2.840	-1.036	-0.447	0.100	-0.176	-0.513	0.001
6	A	16	VAL	0	0.018	-0.001	6.803	-2.724	-2.724	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.835	-0.901	10.144	24.231	24.231	0.000	0.000	0.000	0.000
8	A	18	GLN	0	-0.048	-0.022	12.222	-0.595	-0.595	0.000	0.000	0.000	0.000
9	A	19	ARG	1	0.850	0.916	13.788	-20.412	-20.412	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.864	-0.931	18.351	13.083	13.083	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.844	0.904	21.083	-11.641	-11.641	0.000	0.000	0.000	0.000
12	A	22	ILE	0	0.027	0.015	18.277	-0.340	-0.340	0.000	0.000	0.000	0.000
13	A	23	LEU	0	0.003	0.001	14.860	0.689	0.689	0.000	0.000	0.000	0.000
14	A	24	ILE	0	0.007	-0.002	12.798	-0.458	-0.458	0.000	0.000	0.000	0.000
15	A	25	ILE	0	0.005	0.001	11.566	1.795	1.795	0.000	0.000	0.000	0.000
16	A	26	THR	0	0.013	-0.006	8.146	-1.316	-1.316	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.031	-0.004	8.175	3.280	3.280	0.000	0.000	0.000	0.000
18	A	28	ASN	0	-0.058	-0.055	1.710	-19.731	-26.238	16.201	-5.849	-3.846	0.065
19	A	29	ARG	1	0.843	0.917	5.310	-21.610	-21.599	-0.001	-0.001	-0.008	0.000
20	A	30	PRO	0	0.101	0.063	5.800	-5.641	-5.641	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.921	0.943	7.655	-39.639	-39.639	0.000	0.000	0.000	0.000
22	A	32	ALA	0	-0.043	-0.012	10.212	-2.568	-2.568	0.000	0.000	0.000	0.000
23	A	33	LYS	1	0.946	0.964	12.019	-21.241	-21.241	0.000	0.000	0.000	0.000
24	A	34	ASN	0	-0.016	-0.023	9.329	1.349	1.349	0.000	0.000	0.000	0.000
25	A	35	ALA	0	0.011	0.018	11.594	-1.140	-1.140	0.000	0.000	0.000	0.000
26	A	36	VAL	0	0.034	0.007	13.072	1.637	1.637	0.000	0.000	0.000	0.000
27	A	37	ASN	0	-0.026	-0.010	10.276	-1.303	-1.303	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.030	0.006	14.045	-0.100	-0.100	0.000	0.000	0.000	0.000
29	A	39	ALA	0	-0.002	0.011	8.970	-0.414	-0.414	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.001	-0.004	9.896	0.279	0.279	0.000	0.000	0.000	0.000
31	A	41	SER	0	-0.019	-0.014	11.735	-0.534	-0.534	0.000	0.000	0.000	0.000
32	A	42	ARG	1	0.890	0.930	13.189	-17.853	-17.853	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.040	0.019	11.014	-0.356	-0.356	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.025	-0.021	11.980	-0.282	-0.282	0.000	0.000	0.000	0.000
35	A	45	ALA	0	-0.023	-0.007	14.298	-0.788	-0.788	0.000	0.000	0.000	0.000
36	A	46	ASP	-1	-0.822	-0.904	13.720	17.927	17.927	0.000	0.000	0.000	0.000
37	A	47	ALA	0	0.002	0.006	13.108	-0.495	-0.495	0.000	0.000	0.000	0.000
38	A	48	MET	0	-0.021	-0.012	15.040	-0.799	-0.799	0.000	0.000	0.000	0.000
39	A	49	ASP	-1	-0.837	-0.916	18.496	13.608	13.608	0.000	0.000	0.000	0.000
40	A	50	GLN	0	-0.016	-0.011	14.635	0.068	0.068	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.005	-0.010	18.505	-0.512	-0.512	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.769	-0.887	20.020	11.967	11.967	0.000	0.000	0.000	0.000
43	A	53	GLY	0	-0.049	-0.015	22.142	-0.605	-0.605	0.000	0.000	0.000	0.000
44	A	54	ASP	-1	-0.848	-0.909	20.563	13.510	13.510	0.000	0.000	0.000	0.000
45	A	55	ALA	0	-0.017	-0.021	22.994	-0.097	-0.097	0.000	0.000	0.000	0.000
46	A	56	GLY	0	-0.054	-0.025	23.882	-0.422	-0.422	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.027	0.008	18.310	0.331	0.331	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.056	-0.029	22.587	-0.562	-0.562	0.000	0.000	0.000	0.000
49	A	59	VAL	0	0.004	0.005	21.878	-0.401	-0.401	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.042	0.034	17.784	0.569	0.569	0.000	0.000	0.000	0.000
51	A	61	ILE	0	-0.012	-0.003	16.896	-0.713	-0.713	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.000	0.010	13.783	1.166	1.166	0.000	0.000	0.000	0.000
53	A	63	THR	0	-0.021	-0.023	12.204	-0.850	-0.850	0.000	0.000	0.000	0.000
54	A	64	GLY	0	0.007	0.019	11.437	1.303	1.303	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.020	0.000	8.155	-0.627	-0.627	0.000	0.000	0.000	0.000
56	A	66	GLY	0	-0.037	-0.031	9.235	-0.327	-0.327	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.031	0.026	10.432	-1.378	-1.378	0.000	0.000	0.000	0.000
58	A	68	SER	0	-0.034	-0.034	13.071	-2.063	-2.063	0.000	0.000	0.000	0.000
59	A	69	PHE	0	-0.057	0.007	13.262	1.869	1.869	0.000	0.000	0.000	0.000
60	A	70	CYS	0	0.007	0.016	13.993	0.864	0.864	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.008	-0.002	15.663	-1.271	-1.271	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.038	0.019	17.438	-0.969	-0.969	0.000	0.000	0.000	0.000
63	A	73	MET	0	0.002	0.001	17.358	1.071	1.071	0.000	0.000	0.000	0.000
64	A	74	ASP	-1	-0.824	-0.908	14.689	19.150	19.150	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.028	-0.005	17.596	-0.515	-0.515	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.925	0.971	17.137	-17.698	-17.698	0.000	0.000	0.000	0.000
67	A	77	ALA	0	0.001	0.001	15.507	-0.473	-0.473	0.000	0.000	0.000	0.000
68	A	78	PHE	0	0.025	0.001	17.454	-0.464	-0.464	0.000	0.000	0.000	0.000
69	A	79	ALA	0	-0.020	-0.007	20.718	-0.500	-0.500	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.830	0.923	14.622	-16.978	-16.978	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.007	0.009	20.661	0.017	0.017	0.000	0.000	0.000	0.000
72	A	82	GLU	-1	-0.846	-0.930	14.261	19.344	19.344	0.000	0.000	0.000	0.000
73	A	83	ASN	0	0.002	-0.003	17.912	-0.648	-0.648	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.024	-0.017	17.175	0.548	0.548	0.000	0.000	0.000	0.000
75	A	85	VAL	0	-0.004	0.000	18.771	0.396	0.396	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.013	0.009	19.040	-0.436	-0.436	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.888	-0.953	22.198	10.355	10.355	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.038	0.032	25.046	0.229	0.229	0.000	0.000	0.000	0.000
79	A	89	ARG	1	0.803	0.883	20.362	-14.027	-14.027	0.000	0.000	0.000	0.000
80	A	90	GLY	0	0.059	0.048	22.942	0.115	0.115	0.000	0.000	0.000	0.000
81	A	91	LEU	0	-0.040	-0.031	18.754	0.575	0.575	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.041	0.015	17.497	0.345	0.345	0.000	0.000	0.000	0.000
83	A	93	PHE	0	-0.009	-0.023	17.414	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.018	0.033	20.910	-0.354	-0.354	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.951	-0.985	23.496	10.715	10.715	0.000	0.000	0.000	0.000
86	A	96	ARG	1	0.892	0.953	23.274	-12.361	-12.361	0.000	0.000	0.000	0.000
87	A	97	PRO	0	0.001	0.002	23.564	0.485	0.485	0.000	0.000	0.000	0.000
88	A	98	PRO	0	-0.010	0.017	21.645	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	99	THR	0	-0.032	-0.038	23.943	-0.583	-0.583	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.764	0.886	23.741	-12.868	-12.868	0.000	0.000	0.000	0.000
91	A	101	PRO	0	-0.033	-0.011	24.682	0.186	0.186	0.000	0.000	0.000	0.000
92	A	102	LEU	0	0.005	0.008	18.496	0.550	0.550	0.000	0.000	0.000	0.000
93	A	103	ILE	0	0.001	0.004	21.075	-0.539	-0.539	0.000	0.000	0.000	0.000
94	A	104	ALA	0	-0.005	0.005	19.177	0.914	0.914	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.007	-0.002	17.141	-0.740	-0.740	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.006	-0.015	17.071	1.323	1.323	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.745	-0.871	16.027	16.315	16.315	0.000	0.000	0.000	0.000
98	A	108	GLY	0	0.025	0.017	17.608	0.544	0.544	0.000	0.000	0.000	0.000
99	A	109	TYR	0	-0.006	-0.013	18.236	-0.927	-0.927	0.000	0.000	0.000	0.000
100	A	110	ALA	0	0.030	0.022	18.059	1.121	1.121	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.021	0.010	19.978	-0.869	-0.869	0.000	0.000	0.000	0.000
102	A	112	ALA	0	0.024	0.013	21.089	0.637	0.637	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.051	0.023	21.079	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.008	-0.006	18.875	0.321	0.321	0.000	0.000	0.000	0.000
105	A	115	THR	0	0.005	-0.025	19.681	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.820	-0.922	23.027	11.960	11.960	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.036	-0.015	16.637	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.005	0.000	20.769	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.031	-0.019	22.196	-0.390	-0.390	0.000	0.000	0.000	0.000
110	A	120	ALA	0	-0.032	0.003	22.530	-0.528	-0.528	0.000	0.000	0.000	0.000
111	A	121	ALA	0	-0.028	0.001	21.573	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	122	ASP	-1	-0.810	-0.893	23.514	11.341	11.341	0.000	0.000	0.000	0.000
113	A	123	LEU	0	-0.061	-0.029	24.975	-0.472	-0.472	0.000	0.000	0.000	0.000
114	A	124	ILE	0	-0.007	0.001	22.929	0.689	0.689	0.000	0.000	0.000	0.000
115	A	125	VAL	0	-0.007	0.001	22.053	-0.603	-0.603	0.000	0.000	0.000	0.000
116	A	126	ALA	0	0.002	0.001	21.724	0.755	0.755	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.042	0.037	20.893	-0.579	-0.579	0.000	0.000	0.000	0.000
118	A	128	ARG	1	0.902	0.950	22.807	-10.888	-10.888	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.888	-0.940	22.451	13.861	13.861	0.000	0.000	0.000	0.000
120	A	130	SER	0	-0.074	-0.035	21.352	0.320	0.320	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.035	-0.033	22.418	-0.746	-0.746	0.000	0.000	0.000	0.000
122	A	132	PHE	0	0.010	0.004	22.802	0.753	0.753	0.000	0.000	0.000	0.000
123	A	133	GLY	0	0.058	0.028	24.955	-0.387	-0.387	0.000	0.000	0.000	0.000
124	A	134	ILE	0	-0.022	-0.003	25.426	0.583	0.583	0.000	0.000	0.000	0.000
125	A	135	PRO	0	0.025	0.013	25.628	-0.406	-0.406	0.000	0.000	0.000	0.000
126	A	136	GLU	-1	-0.811	-0.923	26.059	11.715	11.715	0.000	0.000	0.000	0.000
127	A	137	VAL	0	0.059	0.032	28.996	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	138	LYS	1	0.896	0.959	29.589	-10.622	-10.622	0.000	0.000	0.000	0.000
129	A	139	ARG	1	0.857	0.930	25.716	-11.864	-11.864	0.000	0.000	0.000	0.000
130	A	140	GLY	0	0.005	0.011	30.975	0.017	0.017	0.000	0.000	0.000	0.000
131	A	141	LEU	0	-0.066	-0.025	28.002	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	142	VAL	0	0.051	0.006	30.958	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	143	ALA	0	-0.011	0.007	28.101	0.256	0.256	0.000	0.000	0.000	0.000
134	A	144	GLY	0	-0.005	-0.011	28.678	-0.224	-0.224	0.000	0.000	0.000	0.000
135	A	145	GLY	0	0.019	0.019	25.319	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.004	-0.014	25.815	0.297	0.297	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.001	-0.003	27.883	-0.190	-0.190	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.012	-0.026	28.820	-0.251	-0.251	0.000	0.000	0.000	0.000
139	A	149	LEU	0	-0.030	-0.013	31.273	-0.273	-0.273	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.889	0.948	26.245	-11.425	-11.425	0.000	0.000	0.000	0.000
141	A	151	LEU	0	0.021	0.021	29.482	-0.081	-0.081	0.000	0.000	0.000	0.000
142	A	152	PRO	0	-0.031	-0.035	31.753	-0.131	-0.131	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.936	-0.961	33.928	8.850	8.850	0.000	0.000	0.000	0.000
144	A	154	ARG	1	0.817	0.912	26.326	-11.211	-11.211	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.011	0.019	32.092	0.027	0.027	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.009	0.002	34.929	-0.172	-0.172	0.000	0.000	0.000	0.000
147	A	157	TYR	0	0.084	0.028	37.645	0.080	0.080	0.000	0.000	0.000	0.000
148	A	158	ALA	0	0.002	-0.009	38.662	0.097	0.097	0.000	0.000	0.000	0.000
149	A	159	ILE	0	0.033	0.025	34.924	0.005	0.005	0.000	0.000	0.000	0.000
150	A	160	ALA	0	0.014	0.016	34.199	0.220	0.220	0.000	0.000	0.000	0.000
151	A	161	MET	0	-0.009	-0.005	34.853	0.186	0.186	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.926	-0.962	36.549	8.529	8.529	0.000	0.000	0.000	0.000
153	A	163	LEU	0	-0.005	-0.004	31.102	0.131	0.131	0.000	0.000	0.000	0.000
154	A	164	ALA	0	-0.019	-0.010	32.560	0.237	0.237	0.000	0.000	0.000	0.000
155	A	165	LEU	0	-0.066	-0.036	33.617	0.029	0.029	0.000	0.000	0.000	0.000
156	A	166	THR	0	-0.005	-0.001	34.721	0.047	0.047	0.000	0.000	0.000	0.000
157	A	167	GLY	0	-0.051	-0.023	30.979	0.111	0.111	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.951	-0.975	29.952	9.725	9.725	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.063	-0.045	26.052	0.318	0.318	0.000	0.000	0.000	0.000
160	A	170	LEU	0	0.004	-0.003	27.851	-0.396	-0.396	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.006	-0.002	27.467	0.487	0.487	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.057	0.027	25.284	-0.337	-0.337	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.873	-0.940	27.304	10.036	10.036	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.961	0.987	30.534	-8.987	-8.987	0.000	0.000	0.000	0.000
165	A	175	ALA	0	0.000	-0.017	28.475	-0.233	-0.233	0.000	0.000	0.000	0.000
166	A	176	HIS	0	-0.077	-0.034	29.965	-0.289	-0.289	0.000	0.000	0.000	0.000
167	A	177	GLU	-1	-0.917	-0.961	31.367	8.649	8.649	0.000	0.000	0.000	0.000
168	A	178	LEU	0	-0.104	-0.052	33.158	-0.291	-0.291	0.000	0.000	0.000	0.000
169	A	179	GLY	0	0.022	0.015	33.500	-0.134	-0.134	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.039	-0.004	27.231	0.109	0.109	0.000	0.000	0.000	0.000
171	A	181	VAL	0	-0.021	-0.013	25.965	0.391	0.391	0.000	0.000	0.000	0.000
172	A	182	ASN	0	0.006	0.005	27.648	-0.107	-0.107	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.002	-0.008	26.250	-0.354	-0.354	0.000	0.000	0.000	0.000
174	A	184	LEU	0	0.003	0.009	26.111	0.427	0.427	0.000	0.000	0.000	0.000
175	A	185	ALA	0	-0.032	-0.012	23.007	-0.233	-0.233	0.000	0.000	0.000	0.000
176	A	186	GLU	-1	-0.880	-0.949	24.670	11.463	11.463	0.000	0.000	0.000	0.000
177	A	187	PRO	0	0.005	0.007	21.789	0.605	0.605	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.027	-0.008	17.862	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	189	THR	0	-0.058	-0.042	18.149	0.434	0.434	0.000	0.000	0.000	0.000
180	A	190	ALA	0	0.030	0.010	18.752	-0.449	-0.449	0.000	0.000	0.000	0.000
181	A	191	LEU	0	0.002	-0.010	13.980	-0.362	-0.362	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.837	-0.925	17.994	15.909	15.909	0.000	0.000	0.000	0.000
183	A	193	ALA	0	-0.050	-0.017	20.461	-0.683	-0.683	0.000	0.000	0.000	0.000
184	A	194	ALA	0	-0.013	-0.018	19.876	-0.569	-0.569	0.000	0.000	0.000	0.000
185	A	195	ILE	0	0.018	0.010	17.557	-0.286	-0.286	0.000	0.000	0.000	0.000
186	A	196	ALA	0	0.029	0.031	21.656	-0.540	-0.540	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.061	-0.034	24.881	-0.615	-0.615	0.000	0.000	0.000	0.000
188	A	198	ALA	0	0.038	-0.003	22.314	-0.451	-0.451	0.000	0.000	0.000	0.000
189	A	199	GLU	-1	-0.899	-0.951	23.848	12.638	12.638	0.000	0.000	0.000	0.000
190	A	200	LYS	1	0.862	0.930	26.048	-10.637	-10.637	0.000	0.000	0.000	0.000
191	A	201	ILE	0	-0.012	0.000	26.507	-0.416	-0.416	0.000	0.000	0.000	0.000
192	A	202	THR	0	-0.065	-0.032	24.314	-0.185	-0.185	0.000	0.000	0.000	0.000
193	A	203	ALA	0	-0.015	0.007	27.586	-0.184	-0.184	0.000	0.000	0.000	0.000
194	A	204	ASN	0	-0.029	-0.001	30.761	-0.570	-0.570	0.000	0.000	0.000	0.000
195	A	205	GLY	0	0.043	0.019	31.784	0.167	0.167	0.000	0.000	0.000	0.000
196	A	206	PRO	0	0.029	0.022	29.678	0.020	0.020	0.000	0.000	0.000	0.000
197	A	207	LEU	0	0.027	0.000	31.257	0.083	0.083	0.000	0.000	0.000	0.000
198	A	208	ALA	0	0.018	0.012	33.788	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.006	0.007	29.148	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	210	VAL	0	0.033	0.014	28.726	0.049	0.049	0.000	0.000	0.000	0.000
201	A	211	ALA	0	-0.007	-0.004	31.269	-0.044	-0.044	0.000	0.000	0.000	0.000
202	A	212	THR	0	-0.025	-0.019	34.030	-0.234	-0.234	0.000	0.000	0.000	0.000
203	A	213	LYS	1	0.797	0.890	25.919	-11.868	-11.868	0.000	0.000	0.000	0.000
204	A	214	ARG	1	0.868	0.925	32.267	-8.739	-8.739	0.000	0.000	0.000	0.000
205	A	215	ILE	0	0.001	0.005	33.731	-0.132	-0.132	0.000	0.000	0.000	0.000
206	A	216	ILE	0	0.006	0.004	34.245	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.094	-0.052	30.688	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.797	-0.907	33.917	8.619	8.619	0.000	0.000	0.000	0.000
209	A	219	SER	0	-0.047	-0.017	36.498	-0.218	-0.218	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.909	0.953	30.819	-9.709	-9.709	0.000	0.000	0.000	0.000
211	A	221	GLY	0	-0.024	0.000	38.741	-0.105	-0.105	0.000	0.000	0.000	0.000
212	A	222	TRP	0	-0.024	0.001	39.582	-0.180	-0.180	0.000	0.000	0.000	0.000
213	A	223	SER	0	0.035	0.028	43.230	0.006	0.006	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.055	-0.011	46.741	0.016	0.016	0.000	0.000	0.000	0.000
215	A	225	ASP	-1	-0.900	-0.948	48.526	5.993	5.993	0.000	0.000	0.000	0.000
216	A	226	THR	0	-0.062	-0.039	46.865	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	227	MET	0	-0.006	0.019	44.390	0.107	0.107	0.000	0.000	0.000	0.000
218	A	228	PHE	0	0.029	0.004	44.825	0.119	0.119	0.000	0.000	0.000	0.000
219	A	229	ALA	0	-0.014	-0.009	46.715	0.034	0.034	0.000	0.000	0.000	0.000
220	A	230	GLU	-1	-0.866	-0.937	42.755	7.206	7.206	0.000	0.000	0.000	0.000
221	A	231	GLN	0	0.022	0.016	41.692	0.259	0.259	0.000	0.000	0.000	0.000
222	A	232	MET	0	-0.011	-0.004	42.508	0.138	0.138	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.853	0.921	42.678	-6.969	-6.969	0.000	0.000	0.000	0.000
224	A	234	ILE	0	-0.015	0.002	37.443	0.098	0.098	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.011	-0.004	39.851	0.104	0.104	0.000	0.000	0.000	0.000
226	A	236	VAL	0	0.013	0.010	42.078	0.027	0.027	0.000	0.000	0.000	0.000
227	A	237	PRO	0	0.000	-0.008	39.302	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.026	0.025	37.444	0.089	0.089	0.000	0.000	0.000	0.000
229	A	239	PHE	0	-0.012	0.002	39.938	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	240	THR	0	-0.072	-0.023	43.158	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	241	SER	0	-0.047	-0.026	38.783	0.037	0.037	0.000	0.000	0.000	0.000
232	A	242	ASN	0	0.024	-0.034	39.058	-0.283	-0.283	0.000	0.000	0.000	0.000
233	A	243	ASP	-1	-0.712	-0.862	35.019	8.847	8.847	0.000	0.000	0.000	0.000
234	A	244	ALA	0	0.001	0.020	38.651	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.961	0.981	41.509	-7.013	-7.013	0.000	0.000	0.000	0.000
236	A	246	GLU	-1	-0.783	-0.875	38.293	7.843	7.843	0.000	0.000	0.000	0.000
237	A	247	GLY	0	0.005	-0.006	40.175	0.009	0.009	0.000	0.000	0.000	0.000
238	A	248	ALA	0	-0.030	-0.011	40.885	-0.059	-0.059	0.000	0.000	0.000	0.000
239	A	249	ILE	0	-0.024	-0.014	43.890	-0.126	-0.126	0.000	0.000	0.000	0.000
240	A	250	ALA	0	-0.001	0.003	40.582	-0.084	-0.084	0.000	0.000	0.000	0.000
241	A	251	PHE	0	0.001	0.000	42.228	-0.038	-0.038	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.032	-0.010	43.919	-0.095	-0.095	0.000	0.000	0.000	0.000
243	A	253	GLU	-1	-0.912	-0.958	45.082	6.859	6.859	0.000	0.000	0.000	0.000
244	A	254	ARG	1	0.873	0.943	44.209	-6.556	-6.556	0.000	0.000	0.000	0.000
245	A	255	ARG	1	0.797	0.902	40.094	-7.562	-7.562	0.000	0.000	0.000	0.000
246	A	256	ARG	1	0.956	0.963	32.728	-9.393	-9.393	0.000	0.000	0.000	0.000
247	A	257	PRO	0	0.027	0.020	35.946	-0.116	-0.116	0.000	0.000	0.000	0.000
248	A	258	ARG	1	0.888	0.935	34.915	-8.344	-8.344	0.000	0.000	0.000	0.000
249	A	259	TRP	0	-0.050	-0.031	32.021	-0.295	-0.295	0.000	0.000	0.000	0.000
250	A	260	THR	0	-0.046	-0.022	33.247	0.120	0.120	0.000	0.000	0.000	0.000
251	A	261	GLY	0	0.014	0.005	31.995	0.197	0.197	0.000	0.000	0.000	0.000
252	A	262	THR	0	-0.040	-0.008	33.014	-0.171	-0.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)