FMO DATABASE

FMODB ID: Z6J5N

Calculation Name: 5JBW-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5JBW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q1D5Y4

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3078752.611565
FMO2-HF: Nuclear repulsion	2982749.332393
FMO2-HF: Total energy	-96003.279172
FMO2-MP2: Total energy	-96285.442885

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:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-2.092	-0.381	-0.025	-0.688	-0.998	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.034

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	PRO	0	-0.004	0.005	3.763	-1.143	0.568	-0.025	-0.688	-0.998
4	A	3	GLU	-1	-0.919	-0.975	6.266	1.354	1.354	0.000	0.000	0.000
5	A	4	PHE	0	-0.052	-0.027	8.420	0.195	0.195	0.000	0.000	0.000
6	A	5	LYS	1	0.857	0.929	10.686	-0.843	-0.843	0.000	0.000	0.000
7	A	6	VAL	0	-0.005	-0.013	12.523	0.008	0.008	0.000	0.000	0.000
8	A	7	ASP	-1	-0.844	-0.894	15.310	0.189	0.189	0.000	0.000	0.000
9	A	8	ALA	0	0.011	-0.006	18.157	-0.010	-0.010	0.000	0.000	0.000
10	A	9	ARG	1	0.836	0.892	20.312	-0.150	-0.150	0.000	0.000	0.000
11	A	10	GLY	0	0.024	0.010	23.830	0.000	0.000	0.000	0.000	0.000
12	A	11	PRO	0	0.005	0.012	25.222	-0.010	-0.010	0.000	0.000	0.000
13	A	12	ILE	0	0.038	0.024	24.875	-0.002	-0.002	0.000	0.000	0.000
14	A	13	GLU	-1	-0.761	-0.835	19.468	-0.056	-0.056	0.000	0.000	0.000
15	A	14	ILE	0	0.005	0.006	19.504	0.007	0.007	0.000	0.000	0.000
16	A	15	TRP	0	-0.018	-0.025	16.373	0.000	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.016	-0.022	14.935	0.025	0.025	0.000	0.000	0.000
18	A	17	ILE	0	-0.011	-0.006	13.218	0.005	0.005	0.000	0.000	0.000
19	A	18	ASP	-1	-0.851	-0.922	9.076	1.106	1.106	0.000	0.000	0.000
20	A	19	GLY	0	0.044	0.006	9.887	0.226	0.226	0.000	0.000	0.000
21	A	20	GLU	-1	-0.879	-0.927	12.004	0.662	0.662	0.000	0.000	0.000
22	A	21	SER	0	-0.062	-0.037	11.435	-0.124	-0.124	0.000	0.000	0.000
23	A	22	ARG	1	0.912	0.952	7.918	-1.437	-1.437	0.000	0.000	0.000
24	A	23	ARG	1	0.917	0.953	14.732	-0.557	-0.557	0.000	0.000	0.000
25	A	24	ASN	0	-0.010	-0.013	14.282	-0.005	-0.005	0.000	0.000	0.000
26	A	25	ALA	0	0.004	0.010	15.160	-0.071	-0.071	0.000	0.000	0.000
27	A	26	ILE	0	-0.004	-0.020	14.091	0.031	0.031	0.000	0.000	0.000
28	A	27	SER	0	0.057	0.032	10.315	-0.089	-0.089	0.000	0.000	0.000
29	A	28	ARG	1	0.832	0.884	13.440	-0.046	-0.046	0.000	0.000	0.000
30	A	29	ALA	0	0.020	0.021	8.390	-0.088	-0.088	0.000	0.000	0.000
31	A	30	MET	0	0.022	0.030	10.516	-0.131	-0.131	0.000	0.000	0.000
32	A	31	LEU	0	-0.007	-0.015	11.682	-0.065	-0.065	0.000	0.000	0.000
33	A	32	LYS	1	0.831	0.894	11.755	0.516	0.516	0.000	0.000	0.000
34	A	33	GLU	-1	-0.753	-0.869	8.026	-0.474	-0.474	0.000	0.000	0.000
35	A	34	LEU	0	-0.019	-0.002	12.726	0.001	0.001	0.000	0.000	0.000
36	A	35	GLY	0	0.011	-0.003	15.844	-0.002	-0.002	0.000	0.000	0.000
37	A	36	GLU	-1	-0.855	-0.909	12.891	-0.501	-0.501	0.000	0.000	0.000
38	A	37	LEU	0	-0.010	0.003	13.955	-0.002	-0.002	0.000	0.000	0.000
39	A	38	VAL	0	0.013	0.003	17.456	0.015	0.015	0.000	0.000	0.000
40	A	39	THR	0	-0.030	-0.008	20.022	0.009	0.009	0.000	0.000	0.000
41	A	40	ARG	1	0.808	0.876	17.029	0.141	0.141	0.000	0.000	0.000
42	A	41	VAL	0	-0.004	-0.006	20.919	0.007	0.007	0.000	0.000	0.000
43	A	42	SER	0	-0.029	-0.014	23.206	0.020	0.020	0.000	0.000	0.000
44	A	43	SER	0	-0.106	-0.034	23.998	0.000	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.014	-0.011	26.222	0.000	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.940	0.968	27.986	0.056	0.056	0.000	0.000	0.000
47	A	46	ASP	-1	-0.926	-0.947	25.926	-0.067	-0.067	0.000	0.000	0.000
48	A	47	VAL	0	-0.048	-0.022	22.745	0.012	0.012	0.000	0.000	0.000
49	A	48	ARG	1	0.856	0.924	26.152	-0.002	-0.002	0.000	0.000	0.000
50	A	49	ALA	0	0.022	0.007	27.236	0.004	0.004	0.000	0.000	0.000
51	A	50	VAL	0	0.006	0.007	21.140	0.001	0.001	0.000	0.000	0.000
52	A	51	VAL	0	-0.016	-0.001	22.876	0.006	0.006	0.000	0.000	0.000
53	A	52	ILE	0	0.011	0.004	18.649	0.007	0.007	0.000	0.000	0.000
54	A	53	THR	0	-0.025	-0.024	18.965	0.010	0.010	0.000	0.000	0.000
55	A	54	GLY	0	0.014	0.027	17.094	0.004	0.004	0.000	0.000	0.000
56	A	55	ALA	0	-0.015	-0.005	14.523	-0.007	-0.007	0.000	0.000	0.000
57	A	56	GLY	0	0.028	0.016	16.540	0.017	0.017	0.000	0.000	0.000
58	A	57	ASP	-1	-0.864	-0.919	18.955	0.335	0.335	0.000	0.000	0.000
59	A	58	LYS	1	0.848	0.927	19.259	-0.559	-0.559	0.000	0.000	0.000
60	A	59	ALA	0	-0.025	-0.024	19.306	-0.029	-0.029	0.000	0.000	0.000
61	A	60	PHE	0	-0.009	0.033	19.862	0.031	0.031	0.000	0.000	0.000
62	A	61	CYS	0	-0.012	-0.004	17.695	0.005	0.005	0.000	0.000	0.000
63	A	62	ALA	0	-0.006	-0.005	19.002	-0.037	-0.037	0.000	0.000	0.000
64	A	63	GLY	0	0.021	0.012	19.849	-0.023	-0.023	0.000	0.000	0.000
65	A	64	ALA	0	-0.019	-0.011	18.472	0.030	0.030	0.000	0.000	0.000
66	A	65	ASP	-1	-0.828	-0.908	13.405	0.593	0.593	0.000	0.000	0.000
67	A	66	LEU	0	0.020	-0.012	16.800	-0.033	-0.033	0.000	0.000	0.000
68	A	67	LYS	1	0.924	0.964	12.676	-0.960	-0.960	0.000	0.000	0.000
69	A	68	GLU	-1	-0.757	-0.874	13.298	0.169	0.169	0.000	0.000	0.000
70	A	69	ARG	1	0.937	0.975	15.524	-0.191	-0.191	0.000	0.000	0.000
71	A	70	ALA	0	-0.015	-0.004	18.374	-0.039	-0.039	0.000	0.000	0.000
72	A	71	THR	0	-0.108	-0.059	14.690	-0.032	-0.032	0.000	0.000	0.000
73	A	72	MET	0	-0.066	-0.007	17.671	-0.022	-0.022	0.000	0.000	0.000
74	A	73	ALA	0	0.048	0.024	20.115	0.017	0.017	0.000	0.000	0.000
75	A	74	GLU	-1	-0.902	-0.966	23.443	-0.015	-0.015	0.000	0.000	0.000
76	A	75	ASP	-1	-0.899	-0.961	24.776	-0.092	-0.092	0.000	0.000	0.000
77	A	76	GLU	-1	-0.775	-0.884	19.069	-0.106	-0.106	0.000	0.000	0.000
78	A	77	VAL	0	-0.041	-0.019	21.232	0.015	0.015	0.000	0.000	0.000
79	A	78	ARG	1	0.909	0.957	22.753	0.033	0.033	0.000	0.000	0.000
80	A	79	ALA	0	0.021	0.008	21.939	0.002	0.002	0.000	0.000	0.000
81	A	80	PHE	0	-0.008	-0.002	16.832	-0.003	-0.003	0.000	0.000	0.000
82	A	81	LEU	0	-0.015	-0.016	20.602	0.008	0.008	0.000	0.000	0.000
83	A	82	ASP	-1	-0.913	-0.949	23.496	-0.067	-0.067	0.000	0.000	0.000
84	A	83	GLY	0	0.036	0.013	20.980	-0.004	-0.004	0.000	0.000	0.000
85	A	84	LEU	0	0.003	0.008	19.644	0.000	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.870	0.934	21.865	-0.001	-0.001	0.000	0.000	0.000
87	A	86	ARG	1	0.875	0.936	21.949	0.103	0.103	0.000	0.000	0.000
88	A	87	THR	0	0.018	0.013	19.512	-0.012	-0.012	0.000	0.000	0.000
89	A	88	PHE	0	-0.015	-0.011	21.966	0.002	0.002	0.000	0.000	0.000
90	A	89	ARG	1	0.878	0.930	25.097	0.010	0.010	0.000	0.000	0.000
91	A	90	ALA	0	-0.007	0.000	23.950	-0.002	-0.002	0.000	0.000	0.000
92	A	91	ILE	0	0.015	0.011	21.856	-0.002	-0.002	0.000	0.000	0.000
93	A	92	GLU	-1	-0.733	-0.830	25.814	0.016	0.016	0.000	0.000	0.000
94	A	93	LYS	1	0.915	0.948	29.145	0.036	0.036	0.000	0.000	0.000
95	A	94	SER	0	-0.020	0.002	26.334	-0.002	-0.002	0.000	0.000	0.000
96	A	95	ASP	-1	-0.855	-0.937	28.681	-0.030	-0.030	0.000	0.000	0.000
97	A	96	CYS	0	-0.083	-0.012	26.215	0.007	0.007	0.000	0.000	0.000
98	A	97	VAL	0	0.009	0.008	28.383	0.003	0.003	0.000	0.000	0.000
99	A	98	PHE	0	-0.003	-0.016	22.077	0.003	0.003	0.000	0.000	0.000
100	A	99	ILE	0	0.016	0.001	25.657	0.004	0.004	0.000	0.000	0.000
101	A	100	ALA	0	0.007	0.003	24.155	0.010	0.010	0.000	0.000	0.000
102	A	101	ALA	0	-0.003	-0.008	23.594	-0.004	-0.004	0.000	0.000	0.000
103	A	102	ILE	0	-0.003	-0.021	23.476	0.026	0.026	0.000	0.000	0.000
104	A	103	ASN	0	0.072	-0.005	20.347	-0.040	-0.040	0.000	0.000	0.000
105	A	104	GLY	0	0.022	0.018	23.887	0.017	0.017	0.000	0.000	0.000
106	A	105	ALA	0	-0.019	-0.014	24.215	-0.023	-0.023	0.000	0.000	0.000
107	A	106	ALA	0	-0.009	0.002	23.139	0.025	0.025	0.000	0.000	0.000
108	A	107	LEU	0	-0.008	-0.021	23.695	-0.015	-0.015	0.000	0.000	0.000
109	A	108	GLY	0	0.052	0.048	23.696	0.009	0.009	0.000	0.000	0.000
110	A	109	GLY	0	0.040	-0.001	22.401	-0.008	-0.008	0.000	0.000	0.000
111	A	110	GLY	0	0.044	0.006	21.551	-0.008	-0.008	0.000	0.000	0.000
112	A	111	THR	0	-0.046	-0.034	22.293	-0.001	-0.001	0.000	0.000	0.000
113	A	112	GLU	-1	-0.815	-0.917	25.333	0.069	0.069	0.000	0.000	0.000
114	A	113	LEU	0	0.010	0.016	19.643	-0.014	-0.014	0.000	0.000	0.000
115	A	114	ALA	0	0.016	0.004	23.839	-0.010	-0.010	0.000	0.000	0.000
116	A	115	LEU	0	-0.083	-0.044	25.916	-0.009	-0.009	0.000	0.000	0.000
117	A	116	ALA	0	-0.024	-0.004	25.844	-0.009	-0.009	0.000	0.000	0.000
118	A	117	CYS	0	-0.064	-0.008	24.817	-0.008	-0.008	0.000	0.000	0.000
119	A	118	ASP	-1	-0.719	-0.842	27.494	0.029	0.029	0.000	0.000	0.000
120	A	119	LEU	0	-0.057	-0.028	29.532	0.002	0.002	0.000	0.000	0.000
121	A	120	ARG	1	0.843	0.921	28.341	-0.076	-0.076	0.000	0.000	0.000
122	A	121	VAL	0	-0.018	-0.013	28.387	-0.006	-0.006	0.000	0.000	0.000
123	A	122	ALA	0	-0.002	0.010	28.178	0.012	0.012	0.000	0.000	0.000
124	A	123	ALA	0	0.037	0.022	27.265	-0.007	-0.007	0.000	0.000	0.000
125	A	124	PRO	0	0.020	0.000	29.257	-0.006	-0.006	0.000	0.000	0.000
126	A	125	ALA	0	0.010	0.009	26.991	-0.007	-0.007	0.000	0.000	0.000
127	A	126	ALA	0	-0.086	-0.018	27.489	0.007	0.007	0.000	0.000	0.000
128	A	127	GLU	-1	-0.894	-0.971	27.733	0.196	0.196	0.000	0.000	0.000
129	A	128	LEU	0	-0.025	-0.001	27.608	0.009	0.009	0.000	0.000	0.000
130	A	129	GLY	0	0.025	0.016	28.555	-0.009	-0.009	0.000	0.000	0.000
131	A	130	LEU	0	-0.010	0.000	28.571	0.006	0.006	0.000	0.000	0.000
132	A	131	THR	0	0.031	-0.003	29.472	-0.002	-0.002	0.000	0.000	0.000
133	A	132	GLU	-1	-0.858	-0.932	27.774	0.117	0.117	0.000	0.000	0.000
134	A	133	VAL	0	0.051	0.029	31.185	-0.002	-0.002	0.000	0.000	0.000
135	A	134	LYS	1	0.892	0.948	32.508	-0.131	-0.131	0.000	0.000	0.000
136	A	135	LEU	0	-0.073	-0.035	28.385	0.002	0.002	0.000	0.000	0.000
137	A	136	GLY	0	0.005	0.018	32.579	-0.005	-0.005	0.000	0.000	0.000
138	A	137	ILE	0	-0.030	-0.003	28.766	-0.009	-0.009	0.000	0.000	0.000
139	A	138	ILE	0	0.018	-0.003	32.805	0.004	0.004	0.000	0.000	0.000
140	A	139	PRO	0	-0.021	-0.015	29.683	0.000	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.048	0.032	28.464	-0.010	-0.010	0.000	0.000	0.000
142	A	141	GLY	0	-0.005	-0.016	26.484	-0.014	-0.014	0.000	0.000	0.000
143	A	142	GLY	0	-0.009	-0.016	27.469	0.000	0.000	0.000	0.000	0.000
144	A	143	GLY	0	0.014	0.010	29.882	-0.001	-0.001	0.000	0.000	0.000
145	A	144	THR	0	0.008	-0.007	30.955	0.002	0.002	0.000	0.000	0.000
146	A	145	GLN	0	-0.001	-0.006	34.454	0.002	0.002	0.000	0.000	0.000
147	A	146	ARG	1	0.823	0.882	28.711	-0.030	-0.030	0.000	0.000	0.000
148	A	147	LEU	0	0.038	0.032	33.360	0.002	0.002	0.000	0.000	0.000
149	A	148	ALA	0	-0.024	-0.017	34.696	0.000	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.868	0.935	36.156	-0.023	-0.023	0.000	0.000	0.000
151	A	150	LEU	0	0.010	0.034	33.354	-0.001	-0.001	0.000	0.000	0.000
152	A	151	VAL	0	-0.003	-0.003	36.640	0.001	0.001	0.000	0.000	0.000
153	A	152	GLY	0	0.026	0.014	39.297	0.000	0.000	0.000	0.000	0.000
154	A	153	PRO	0	0.014	-0.015	40.967	0.004	0.004	0.000	0.000	0.000
155	A	154	GLY	0	-0.005	-0.007	42.528	0.002	0.002	0.000	0.000	0.000
156	A	155	ARG	1	1.031	1.011	39.919	-0.066	-0.066	0.000	0.000	0.000
157	A	156	ALA	0	0.051	0.033	37.844	0.005	0.005	0.000	0.000	0.000
158	A	157	LYS	1	0.927	0.960	38.243	-0.040	-0.040	0.000	0.000	0.000
159	A	158	ASP	-1	-0.802	-0.869	40.275	0.087	0.087	0.000	0.000	0.000
160	A	159	LEU	0	0.022	0.021	34.638	0.004	0.004	0.000	0.000	0.000
161	A	160	ILE	0	-0.023	-0.013	34.309	0.005	0.005	0.000	0.000	0.000
162	A	161	LEU	0	-0.067	-0.041	36.286	0.000	0.000	0.000	0.000	0.000
163	A	162	THR	0	-0.031	-0.030	38.806	0.003	0.003	0.000	0.000	0.000
164	A	163	ALA	0	-0.046	-0.004	33.902	0.006	0.006	0.000	0.000	0.000
165	A	164	ARG	1	0.690	0.807	34.188	-0.088	-0.088	0.000	0.000	0.000
166	A	165	ARG	1	0.897	0.947	27.023	-0.209	-0.209	0.000	0.000	0.000
167	A	166	ILE	0	-0.022	0.005	32.793	-0.005	-0.005	0.000	0.000	0.000
168	A	167	ASN	0	0.053	0.020	32.441	0.005	0.005	0.000	0.000	0.000
169	A	168	ALA	0	0.101	0.043	32.008	-0.010	-0.010	0.000	0.000	0.000
170	A	169	ALA	0	0.008	0.005	33.583	-0.008	-0.008	0.000	0.000	0.000
171	A	170	GLU	-1	-0.781	-0.860	37.226	0.096	0.096	0.000	0.000	0.000
172	A	171	ALA	0	0.028	0.000	33.535	-0.008	-0.008	0.000	0.000	0.000
173	A	172	PHE	0	-0.013	0.000	35.528	-0.007	-0.007	0.000	0.000	0.000
174	A	173	SER	0	-0.074	-0.026	37.118	-0.008	-0.008	0.000	0.000	0.000
175	A	174	VAL	0	-0.071	-0.052	37.702	-0.007	-0.007	0.000	0.000	0.000
176	A	175	GLY	0	0.026	0.020	38.185	-0.005	-0.005	0.000	0.000	0.000
177	A	176	LEU	0	-0.040	-0.003	32.214	-0.002	-0.002	0.000	0.000	0.000
178	A	177	ALA	0	-0.013	-0.013	32.580	0.004	0.004	0.000	0.000	0.000
179	A	178	ASN	0	0.057	0.022	33.237	-0.002	-0.002	0.000	0.000	0.000
180	A	179	ARG	1	0.932	0.959	32.810	-0.089	-0.089	0.000	0.000	0.000
181	A	180	LEU	0	0.031	0.016	33.021	0.006	0.006	0.000	0.000	0.000
182	A	181	ALA	0	-0.015	0.000	30.327	-0.005	-0.005	0.000	0.000	0.000
183	A	182	PRO	0	0.008	-0.005	32.432	0.006	0.006	0.000	0.000	0.000
184	A	183	GLU	-1	-0.874	-0.954	29.900	0.248	0.248	0.000	0.000	0.000
185	A	184	GLY	0	0.030	0.033	27.421	-0.006	-0.006	0.000	0.000	0.000
186	A	185	HIS	0	-0.048	-0.029	27.715	0.003	0.003	0.000	0.000	0.000
187	A	186	LEU	0	-0.018	0.003	23.861	-0.013	-0.013	0.000	0.000	0.000
188	A	187	LEU	0	0.057	0.008	20.993	-0.018	-0.018	0.000	0.000	0.000
189	A	188	ALA	0	0.011	0.022	25.655	-0.014	-0.014	0.000	0.000	0.000
190	A	189	VAL	0	-0.012	-0.008	28.710	-0.015	-0.015	0.000	0.000	0.000
191	A	190	ALA	0	-0.017	-0.013	26.405	-0.012	-0.012	0.000	0.000	0.000
192	A	191	TYR	0	0.000	0.004	25.841	-0.013	-0.013	0.000	0.000	0.000
193	A	192	GLY	0	0.077	0.047	28.161	-0.012	-0.012	0.000	0.000	0.000
194	A	193	LEU	0	-0.078	-0.037	30.569	-0.010	-0.010	0.000	0.000	0.000
195	A	194	ALA	0	0.027	0.013	28.034	-0.010	-0.010	0.000	0.000	0.000
196	A	195	GLU	-1	-0.899	-0.969	30.145	0.079	0.079	0.000	0.000	0.000
197	A	196	SER	0	-0.076	-0.040	32.295	-0.008	-0.008	0.000	0.000	0.000
198	A	197	VAL	0	-0.018	-0.014	32.083	-0.006	-0.006	0.000	0.000	0.000
199	A	198	VAL	0	-0.028	-0.016	29.581	-0.009	-0.009	0.000	0.000	0.000
200	A	199	GLU	-1	-0.948	-0.958	33.015	0.040	0.040	0.000	0.000	0.000
201	A	200	ASN	0	-0.052	-0.019	36.229	-0.006	-0.006	0.000	0.000	0.000
202	A	201	ALA	0	-0.012	-0.016	36.202	-0.003	-0.003	0.000	0.000	0.000
203	A	202	PRO	0	0.008	0.003	33.049	0.000	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.043	0.008	34.749	-0.001	-0.001	0.000	0.000	0.000
205	A	204	ALA	0	0.004	0.009	36.688	0.000	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.013	0.007	33.703	0.002	0.002	0.000	0.000	0.000
207	A	206	ALA	0	0.002	0.020	33.515	0.002	0.002	0.000	0.000	0.000
208	A	207	THR	0	-0.009	-0.034	34.892	-0.001	-0.001	0.000	0.000	0.000
209	A	208	ALA	0	-0.013	-0.004	38.283	0.001	0.001	0.000	0.000	0.000
210	A	209	LYS	1	0.794	0.902	29.030	-0.005	-0.005	0.000	0.000	0.000
211	A	210	HIS	0	-0.007	-0.010	32.088	0.006	0.006	0.000	0.000	0.000
212	A	211	ALA	0	-0.022	-0.012	36.740	-0.001	-0.001	0.000	0.000	0.000
213	A	212	ILE	0	-0.032	-0.005	38.111	0.001	0.001	0.000	0.000	0.000
214	A	213	ASP	-1	-0.935	-0.966	34.086	0.020	0.020	0.000	0.000	0.000
215	A	214	GLU	-1	-0.944	-1.001	37.422	-0.018	-0.018	0.000	0.000	0.000
216	A	215	GLY	0	0.023	0.028	39.464	-0.002	-0.002	0.000	0.000	0.000
217	A	216	THR	0	-0.058	-0.035	40.019	0.003	0.003	0.000	0.000	0.000
218	A	217	GLY	0	-0.066	-0.038	41.804	-0.002	-0.002	0.000	0.000	0.000
219	A	218	LEU	0	-0.032	0.005	44.043	-0.002	-0.002	0.000	0.000	0.000
220	A	219	GLU	-1	-0.915	-0.957	46.583	0.004	0.004	0.000	0.000	0.000
221	A	220	LEU	0	0.005	-0.001	49.676	-0.001	-0.001	0.000	0.000	0.000
222	A	221	ASP	-1	-0.865	-0.940	50.897	0.002	0.002	0.000	0.000	0.000
223	A	222	ASP	-1	-0.912	-0.949	48.581	-0.007	-0.007	0.000	0.000	0.000
224	A	223	ALA	0	-0.045	-0.029	46.434	-0.002	-0.002	0.000	0.000	0.000
225	A	224	LEU	0	0.010	0.001	47.163	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	-0.004	0.001	49.523	-0.002	-0.002	0.000	0.000	0.000
227	A	226	LEU	0	-0.085	-0.040	42.156	-0.003	-0.003	0.000	0.000	0.000
228	A	227	GLU	-1	-0.935	-0.976	45.018	0.004	0.004	0.000	0.000	0.000
229	A	228	LEU	0	0.030	0.020	46.082	-0.001	-0.001	0.000	0.000	0.000
230	A	229	ARG	1	0.933	0.963	45.286	0.015	0.015	0.000	0.000	0.000
231	A	230	LYS	1	0.918	0.966	39.305	0.015	0.015	0.000	0.000	0.000
232	A	231	TYR	0	-0.004	0.001	44.075	0.000	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.890	-0.969	46.413	-0.013	-0.013	0.000	0.000	0.000
234	A	233	GLU	-1	-1.018	-1.003	41.571	-0.028	-0.028	0.000	0.000	0.000
235	A	234	ILE	0	-0.009	0.018	40.436	-0.002	-0.002	0.000	0.000	0.000
236	A	235	LEU	0	-0.016	-0.001	43.574	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.918	0.967	44.866	0.030	0.030	0.000	0.000	0.000
238	A	237	THR	0	-0.066	-0.021	40.607	-0.002	-0.002	0.000	0.000	0.000
239	A	238	GLU	-1	-0.848	-0.965	41.607	-0.021	-0.021	0.000	0.000	0.000
240	A	239	ASP	-1	-0.788	-0.921	38.021	-0.016	-0.016	0.000	0.000	0.000
241	A	240	ARG	1	0.947	0.986	41.692	0.015	0.015	0.000	0.000	0.000
242	A	241	LEU	0	-0.043	-0.022	44.606	0.003	0.003	0.000	0.000	0.000
243	A	242	GLU	-1	-0.780	-0.872	41.748	0.001	0.001	0.000	0.000	0.000
244	A	243	GLY	0	0.025	0.023	44.540	0.003	0.003	0.000	0.000	0.000
245	A	244	LEU	0	-0.045	-0.024	45.275	0.003	0.003	0.000	0.000	0.000
246	A	245	ARG	1	0.929	0.966	46.392	0.013	0.013	0.000	0.000	0.000
247	A	246	ALA	0	0.037	0.032	45.045	0.001	0.001	0.000	0.000	0.000
248	A	247	PHE	0	0.025	0.012	47.136	0.003	0.003	0.000	0.000	0.000
249	A	248	ALA	0	-0.044	-0.030	49.427	0.002	0.002	0.000	0.000	0.000
250	A	249	GLU	-1	-0.902	-0.948	49.107	0.003	0.003	0.000	0.000	0.000
251	A	250	LYS	1	0.768	0.901	49.967	-0.014	-0.014	0.000	0.000	0.000
252	A	251	ARG	1	0.800	0.882	43.939	-0.003	-0.003	0.000	0.000	0.000
253	A	252	ALA	0	0.037	0.018	41.075	-0.001	-0.001	0.000	0.000	0.000
254	A	253	PRO	0	-0.008	-0.011	40.752	-0.003	-0.003	0.000	0.000	0.000
255	A	254	VAL	0	-0.004	-0.001	37.348	0.002	0.002	0.000	0.000	0.000
256	A	255	TYR	0	-0.069	-0.027	36.898	-0.006	-0.006	0.000	0.000	0.000
257	A	256	LYS	1	0.908	0.943	35.647	0.024	0.024	0.000	0.000	0.000
258	A	257	GLY	0	0.023	0.010	34.288	-0.006	-0.006	0.000	0.000	0.000
259	A	258	ARG	1	0.949	0.994	35.352	0.032	0.032	0.000	0.000	0.000

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