FMO DATABASE

FMODB ID: 9GZK2

Calculation Name: 3HN5-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: 3HN5

Chain ID: A

ChEMBL ID:
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UniProt ID: Q5LIG1

Base Structure: X-ray

Registration Date: 2023-06-19

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2332557.863615
FMO2-HF: Nuclear repulsion	2250200.444212
FMO2-HF: Total energy	-82357.419403
FMO2-MP2: Total energy	-82595.662882

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:30:GLU)

Summations of interaction energy for fragment #1(A:30: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.
63.859	69.117	9.219	-4.205	-10.273	-0.003

Interaction energy analysis for fragmet #1(A:30:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.012 / q_NPA : -1.016

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	32	MET	0	-0.031	-0.020	3.494	2.599	4.324	0.013	-0.838	-0.900	0.002
4	A	33	LEU	0	0.020	0.024	6.249	-2.828	-2.828	0.000	0.000	0.000	0.000
5	A	34	THR	0	-0.078	-0.047	8.553	-0.256	-0.256	0.000	0.000	0.000	0.000
6	A	35	GLY	0	0.087	0.037	11.642	-0.502	-0.502	0.000	0.000	0.000	0.000
7	A	36	ARG	1	0.891	0.935	15.214	-13.754	-13.754	0.000	0.000	0.000	0.000
8	A	37	VAL	0	0.016	0.024	18.413	0.015	0.015	0.000	0.000	0.000	0.000
9	A	38	MET	0	-0.080	-0.047	20.593	-0.456	-0.456	0.000	0.000	0.000	0.000
10	A	39	TYR	0	0.058	0.017	23.793	-0.080	-0.080	0.000	0.000	0.000	0.000
11	A	40	ASN	0	-0.040	-0.013	27.384	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.007	0.007	26.776	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	42	GLU	-1	-0.966	-0.973	26.580	10.177	10.177	0.000	0.000	0.000	0.000
14	A	43	ALA	0	-0.024	-0.009	22.364	0.130	0.130	0.000	0.000	0.000	0.000
15	A	44	LEU	0	0.016	0.004	23.734	-0.481	-0.481	0.000	0.000	0.000	0.000
16	A	45	GLN	0	-0.018	-0.004	24.019	0.292	0.292	0.000	0.000	0.000	0.000
17	A	46	LEU	0	0.020	0.008	21.521	-0.395	-0.395	0.000	0.000	0.000	0.000
18	A	47	ARG	1	0.892	0.940	24.760	-12.184	-12.184	0.000	0.000	0.000	0.000
19	A	48	GLY	0	0.024	0.023	21.192	0.350	0.350	0.000	0.000	0.000	0.000
20	A	49	ASN	0	-0.063	-0.045	20.313	-0.716	-0.716	0.000	0.000	0.000	0.000
21	A	50	GLU	-1	-0.852	-0.943	16.935	17.371	17.371	0.000	0.000	0.000	0.000
22	A	51	ALA	0	-0.069	-0.026	19.266	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	52	VAL	0	0.024	0.016	19.989	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.024	-0.015	16.750	0.945	0.945	0.000	0.000	0.000	0.000
25	A	54	LEU	0	-0.027	-0.014	14.712	-1.094	-1.094	0.000	0.000	0.000	0.000
26	A	55	GLN	0	-0.010	-0.009	14.465	0.479	0.479	0.000	0.000	0.000	0.000
27	A	56	LEU	0	0.026	0.016	9.125	-0.923	-0.923	0.000	0.000	0.000	0.000
28	A	57	TYR	0	-0.027	-0.025	12.446	0.680	0.680	0.000	0.000	0.000	0.000
29	A	58	GLN	0	0.084	0.033	8.322	-0.165	-0.165	0.000	0.000	0.000	0.000
30	A	59	HIS	0	-0.054	-0.017	12.683	-0.318	-0.318	0.000	0.000	0.000	0.000
31	A	60	GLY	0	0.041	0.023	16.415	-1.168	-1.168	0.000	0.000	0.000	0.000
32	A	61	TYR	0	0.064	0.033	18.697	0.209	0.209	0.000	0.000	0.000	0.000
33	A	62	ALA	0	0.006	0.003	20.449	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	63	LYS	1	0.935	0.967	18.579	-15.318	-15.318	0.000	0.000	0.000	0.000
35	A	64	HIS	1	0.806	0.910	19.481	-14.170	-14.170	0.000	0.000	0.000	0.000
36	A	65	ASP	-1	-0.863	-0.942	15.328	19.059	19.059	0.000	0.000	0.000	0.000
37	A	66	PRO	0	-0.029	0.005	13.729	1.156	1.156	0.000	0.000	0.000	0.000
38	A	67	ILE	0	0.043	0.024	7.014	0.096	0.096	0.000	0.000	0.000	0.000
39	A	68	ASN	0	-0.040	-0.024	10.817	-2.946	-2.946	0.000	0.000	0.000	0.000
40	A	69	VAL	0	0.015	0.015	10.111	2.435	2.435	0.000	0.000	0.000	0.000
41	A	70	TYR	0	0.002	0.003	12.292	-2.048	-2.048	0.000	0.000	0.000	0.000
42	A	71	VAL	0	-0.011	0.002	14.415	0.735	0.735	0.000	0.000	0.000	0.000
43	A	72	ASN	0	0.015	0.008	17.134	-1.088	-1.088	0.000	0.000	0.000	0.000
44	A	73	GLN	0	0.051	-0.004	18.838	0.086	0.086	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.927	-0.963	21.182	12.138	12.138	0.000	0.000	0.000	0.000
46	A	75	GLY	0	0.041	0.038	20.737	-0.161	-0.161	0.000	0.000	0.000	0.000
47	A	76	MET	0	-0.038	-0.025	15.960	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	77	TYR	0	-0.009	-0.024	11.068	0.487	0.487	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.039	-0.040	9.460	0.434	0.434	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.013	0.014	7.203	-0.286	-0.286	0.000	0.000	0.000	0.000
51	A	80	ASN	0	-0.028	-0.006	2.811	-7.388	-6.682	0.135	-0.229	-0.612	0.002
52	A	81	LEU	0	0.011	0.010	2.556	5.617	7.703	2.373	-1.226	-3.233	0.005
53	A	82	PHE	0	0.047	0.019	2.476	-1.186	-0.325	6.676	-2.163	-5.374	-0.012
54	A	83	ASP	-1	-0.803	-0.869	3.354	30.098	29.978	0.022	0.251	-0.154	0.000
55	A	84	GLY	0	-0.026	-0.017	6.336	0.297	0.297	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.851	-0.850	9.634	19.183	19.183	0.000	0.000	0.000	0.000
57	A	86	TYR	0	-0.068	-0.059	6.132	1.379	1.379	0.000	0.000	0.000	0.000
58	A	87	GLN	0	-0.059	-0.023	12.810	-1.323	-1.323	0.000	0.000	0.000	0.000
59	A	88	MET	0	0.006	0.014	12.085	0.630	0.630	0.000	0.000	0.000	0.000
60	A	89	ILE	0	-0.004	0.002	15.579	-1.174	-1.174	0.000	0.000	0.000	0.000
61	A	90	THR	0	0.082	0.038	17.890	0.754	0.754	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.972	1.001	19.269	-15.170	-15.170	0.000	0.000	0.000	0.000
63	A	92	SER	0	-0.035	-0.032	20.874	-0.563	-0.563	0.000	0.000	0.000	0.000
64	A	93	GLY	0	0.003	-0.007	24.479	0.068	0.068	0.000	0.000	0.000	0.000
65	A	94	ASN	0	-0.091	-0.036	21.224	0.510	0.510	0.000	0.000	0.000	0.000
66	A	95	GLY	0	0.040	0.000	23.585	0.502	0.502	0.000	0.000	0.000	0.000
67	A	96	PRO	0	-0.070	0.001	25.163	-0.343	-0.343	0.000	0.000	0.000	0.000
68	A	97	TRP	0	0.002	-0.036	21.757	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	98	THR	0	0.025	0.032	28.587	0.142	0.142	0.000	0.000	0.000	0.000
70	A	99	SER	0	-0.021	-0.032	27.777	0.306	0.306	0.000	0.000	0.000	0.000
71	A	100	GLU	-1	-0.966	-0.985	28.726	9.631	9.631	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.030	0.016	28.128	0.246	0.246	0.000	0.000	0.000	0.000
73	A	102	ARG	1	0.778	0.896	21.781	-12.938	-12.938	0.000	0.000	0.000	0.000
74	A	103	ASP	-1	-0.852	-0.933	23.565	12.120	12.120	0.000	0.000	0.000	0.000
75	A	104	THR	0	-0.137	-0.067	19.554	0.630	0.630	0.000	0.000	0.000	0.000
76	A	105	ILE	0	0.029	0.022	17.438	-0.528	-0.528	0.000	0.000	0.000	0.000
77	A	106	ASN	0	-0.007	-0.020	16.931	1.207	1.207	0.000	0.000	0.000	0.000
78	A	107	VAL	0	0.000	-0.001	11.896	-0.416	-0.416	0.000	0.000	0.000	0.000
79	A	108	THR	0	-0.025	-0.070	12.429	0.437	0.437	0.000	0.000	0.000	0.000
80	A	109	VAL	0	-0.086	-0.038	6.383	-0.595	-0.595	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.013	0.001	8.591	0.736	0.736	0.000	0.000	0.000	0.000
82	A	111	GLY	0	0.036	0.024	6.516	-2.041	-2.041	0.000	0.000	0.000	0.000
83	A	112	ASN	0	-0.021	-0.022	6.850	2.598	2.598	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.030	-0.009	8.591	-2.135	-2.135	0.000	0.000	0.000	0.000
85	A	114	VAL	0	-0.010	-0.014	11.083	0.764	0.764	0.000	0.000	0.000	0.000
86	A	115	GLN	0	-0.016	-0.011	13.849	-0.348	-0.348	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.844	-0.897	15.484	15.804	15.804	0.000	0.000	0.000	0.000
88	A	117	VAL	0	-0.020	-0.014	17.256	0.019	0.019	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.818	-0.907	19.992	11.173	11.173	0.000	0.000	0.000	0.000
90	A	119	VAL	0	-0.030	-0.015	23.127	0.075	0.075	0.000	0.000	0.000	0.000
91	A	120	THR	0	0.061	0.021	25.853	-0.360	-0.360	0.000	0.000	0.000	0.000
92	A	121	PRO	0	0.008	0.008	28.722	0.002	0.002	0.000	0.000	0.000	0.000
93	A	122	TYR	0	0.014	0.012	30.357	-0.367	-0.367	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.046	-0.067	32.931	-0.267	-0.267	0.000	0.000	0.000	0.000
95	A	124	LEU	0	0.004	0.008	30.133	0.391	0.391	0.000	0.000	0.000	0.000
96	A	125	VAL	0	-0.027	-0.008	33.119	-0.328	-0.328	0.000	0.000	0.000	0.000
97	A	126	ARG	1	0.820	0.897	32.033	-8.907	-8.907	0.000	0.000	0.000	0.000
98	A	127	ASP	-1	-0.908	-0.964	36.823	7.597	7.597	0.000	0.000	0.000	0.000
99	A	128	ALA	0	-0.017	-0.002	35.882	-0.142	-0.142	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.023	-0.007	37.937	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	130	MET	0	-0.036	-0.010	37.531	0.031	0.031	0.000	0.000	0.000	0.000
102	A	131	THR	0	-0.003	0.008	40.656	0.026	0.026	0.000	0.000	0.000	0.000
103	A	132	LEU	0	-0.004	-0.004	42.309	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	133	GLU	-1	-0.882	-0.952	44.754	6.333	6.333	0.000	0.000	0.000	0.000
105	A	134	GLY	0	-0.010	-0.002	48.545	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	135	ASN	0	0.007	-0.004	47.480	0.237	0.237	0.000	0.000	0.000	0.000
107	A	136	LYS	1	0.886	0.922	47.376	-6.068	-6.068	0.000	0.000	0.000	0.000
108	A	137	VAL	0	0.001	0.010	41.532	0.064	0.064	0.000	0.000	0.000	0.000
109	A	138	ASN	0	0.026	0.036	44.925	-0.061	-0.061	0.000	0.000	0.000	0.000
110	A	139	ALA	0	0.000	0.002	40.751	0.126	0.126	0.000	0.000	0.000	0.000
111	A	140	SER	0	-0.007	-0.005	41.822	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	141	PHE	0	0.005	-0.006	38.702	0.223	0.223	0.000	0.000	0.000	0.000
113	A	142	LYS	1	0.969	0.991	39.894	-7.246	-7.246	0.000	0.000	0.000	0.000
114	A	143	VAL	0	0.012	0.022	38.902	0.288	0.288	0.000	0.000	0.000	0.000
115	A	144	GLU	-1	-0.842	-0.910	35.993	8.399	8.399	0.000	0.000	0.000	0.000
116	A	145	LYS	1	0.925	0.954	36.719	-7.162	-7.162	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.018	-0.005	32.792	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	147	ALA	0	-0.033	-0.011	33.699	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	148	GLY	0	-0.039	-0.015	35.711	-0.239	-0.239	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.029	0.007	36.961	0.200	0.200	0.000	0.000	0.000	0.000
121	A	150	GLY	0	0.002	0.006	39.288	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	151	ILE	0	-0.023	-0.018	38.637	0.267	0.267	0.000	0.000	0.000	0.000
123	A	152	ASP	-1	-0.963	-0.982	37.609	8.038	8.038	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.894	0.932	36.597	-8.378	-8.378	0.000	0.000	0.000	0.000
125	A	154	VAL	0	0.009	0.021	38.054	0.244	0.244	0.000	0.000	0.000	0.000
126	A	155	PHE	0	-0.016	-0.018	33.134	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	156	PHE	0	0.006	0.015	36.713	0.206	0.206	0.000	0.000	0.000	0.000
128	A	157	MET	0	-0.073	-0.019	32.974	0.076	0.076	0.000	0.000	0.000	0.000
129	A	158	LEU	0	0.019	0.003	35.926	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	159	SER	0	0.009	-0.021	31.543	0.090	0.090	0.000	0.000	0.000	0.000
131	A	160	THR	0	0.016	0.007	33.844	0.001	0.001	0.000	0.000	0.000	0.000
132	A	161	THR	0	-0.065	-0.033	28.796	0.158	0.158	0.000	0.000	0.000	0.000
133	A	162	GLN	0	0.049	0.012	24.159	-0.186	-0.186	0.000	0.000	0.000	0.000
134	A	163	PHE	0	-0.014	0.013	22.385	0.092	0.092	0.000	0.000	0.000	0.000
135	A	164	VAL	0	0.008	0.020	26.929	-0.206	-0.206	0.000	0.000	0.000	0.000
136	A	165	ASN	0	0.026	0.007	25.975	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.758	-0.899	29.060	10.587	10.587	0.000	0.000	0.000	0.000
138	A	167	ALA	0	-0.045	-0.018	28.415	-0.371	-0.371	0.000	0.000	0.000	0.000
139	A	168	GLU	-1	-0.922	-0.947	25.561	12.162	12.162	0.000	0.000	0.000	0.000
140	A	169	HIS	1	0.915	0.941	30.176	-9.367	-9.367	0.000	0.000	0.000	0.000
141	A	170	ASN	0	-0.032	-0.001	32.801	-0.428	-0.428	0.000	0.000	0.000	0.000
142	A	171	VAL	0	-0.021	0.000	34.998	-0.209	-0.209	0.000	0.000	0.000	0.000
143	A	172	ASP	-1	-0.741	-0.843	37.433	7.431	7.431	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.761	0.847	34.219	-8.586	-8.586	0.000	0.000	0.000	0.000
145	A	174	TYR	0	-0.064	-0.036	38.262	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	175	ASP	-1	-0.732	-0.843	38.920	8.461	8.461	0.000	0.000	0.000	0.000
147	A	176	GLU	-1	-0.759	-0.827	41.354	6.736	6.736	0.000	0.000	0.000	0.000
148	A	177	THR	0	0.030	-0.021	42.114	0.184	0.184	0.000	0.000	0.000	0.000
149	A	178	ASP	-1	-0.888	-0.910	44.480	6.453	6.453	0.000	0.000	0.000	0.000
150	A	179	ASN	0	-0.036	-0.042	47.332	0.022	0.022	0.000	0.000	0.000	0.000
151	A	180	LEU	0	0.015	0.017	41.735	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.948	-0.970	44.811	6.765	6.765	0.000	0.000	0.000	0.000
153	A	182	ALA	0	-0.004	0.005	46.440	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	183	TYR	0	-0.056	-0.045	44.093	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	184	ASP	-1	-0.813	-0.876	41.693	7.753	7.753	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.947	-0.977	43.478	6.951	6.951	0.000	0.000	0.000	0.000
157	A	186	THR	0	0.048	0.012	40.500	0.091	0.091	0.000	0.000	0.000	0.000
158	A	187	GLY	0	-0.036	-0.009	41.905	-0.183	-0.183	0.000	0.000	0.000	0.000
159	A	188	LYS	1	0.871	0.948	43.779	-6.770	-6.770	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.026	-0.015	43.558	0.177	0.177	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.018	-0.041	42.552	-0.124	-0.124	0.000	0.000	0.000	0.000
162	A	191	THR	0	-0.044	-0.041	43.914	0.120	0.120	0.000	0.000	0.000	0.000
163	A	192	PHE	0	-0.022	-0.003	39.677	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.012	0.016	45.389	-0.121	-0.121	0.000	0.000	0.000	0.000
165	A	194	THR	0	-0.052	-0.045	46.631	0.091	0.091	0.000	0.000	0.000	0.000
166	A	195	ARG	1	0.825	0.912	43.385	-7.254	-7.254	0.000	0.000	0.000	0.000
167	A	196	ASP	-1	-0.813	-0.854	47.032	6.337	6.337	0.000	0.000	0.000	0.000
168	A	197	TYR	0	-0.038	-0.065	42.398	0.036	0.036	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.031	-0.069	46.632	0.075	0.075	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.891	-0.936	48.892	6.302	6.302	0.000	0.000	0.000	0.000
171	A	200	ASN	0	-0.031	0.003	41.474	0.167	0.167	0.000	0.000	0.000	0.000
172	A	201	SER	0	0.056	0.010	43.541	0.021	0.021	0.000	0.000	0.000	0.000
173	A	202	MET	0	-0.017	-0.003	37.224	0.133	0.133	0.000	0.000	0.000	0.000
174	A	203	PHE	0	0.084	0.033	39.904	0.143	0.143	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.028	-0.011	41.660	0.022	0.022	0.000	0.000	0.000	0.000
176	A	205	THR	0	-0.098	-0.053	39.260	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.018	0.013	37.903	0.062	0.062	0.000	0.000	0.000	0.000
178	A	207	LEU	0	0.038	0.013	39.370	0.040	0.040	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.894	0.961	42.355	-7.009	-7.009	0.000	0.000	0.000	0.000
180	A	209	ARG	1	0.946	0.957	35.283	-8.583	-8.583	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.010	0.022	38.729	0.093	0.093	0.000	0.000	0.000	0.000
182	A	211	THR	0	-0.099	-0.065	34.588	0.130	0.130	0.000	0.000	0.000	0.000
183	A	212	LEU	0	0.027	0.029	36.490	0.044	0.044	0.000	0.000	0.000	0.000
184	A	213	PHE	0	-0.001	-0.002	30.924	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	214	GLY	0	0.039	0.006	34.473	-0.149	-0.149	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.765	0.877	26.088	-10.978	-10.978	0.000	0.000	0.000	0.000
187	A	216	ILE	0	0.070	0.028	33.747	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	217	CYS	0	-0.042	-0.001	32.374	0.366	0.366	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.041	0.032	33.828	-0.342	-0.342	0.000	0.000	0.000	0.000
190	A	219	TRP	0	-0.011	-0.017	30.309	0.358	0.358	0.000	0.000	0.000	0.000
191	A	220	PRO	0	-0.016	0.003	32.482	-0.314	-0.314	0.000	0.000	0.000	0.000
192	A	221	LYS	1	0.951	0.969	35.020	-7.297	-7.297	0.000	0.000	0.000	0.000
193	A	222	GLY	0	-0.007	-0.003	35.119	0.017	0.017	0.000	0.000	0.000	0.000
194	A	223	SER	0	-0.033	-0.015	30.363	0.372	0.372	0.000	0.000	0.000	0.000
195	A	224	ASP	-1	-0.786	-0.883	26.035	11.787	11.787	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.035	-0.028	25.369	0.259	0.259	0.000	0.000	0.000	0.000
197	A	226	GLY	0	0.048	0.048	28.841	-0.321	-0.321	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.021	-0.007	27.952	0.474	0.474	0.000	0.000	0.000	0.000
199	A	228	TYR	0	0.020	-0.014	28.044	-0.437	-0.437	0.000	0.000	0.000	0.000
200	A	229	SER	0	0.005	0.005	30.742	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	230	LYS	1	1.006	0.994	28.767	-9.896	-9.896	0.000	0.000	0.000	0.000
202	A	231	VAL	0	0.008	0.021	28.211	-0.343	-0.343	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.003	0.008	30.854	-0.052	-0.052	0.000	0.000	0.000	0.000
204	A	233	ARG	1	0.799	0.868	32.925	-8.872	-8.872	0.000	0.000	0.000	0.000
205	A	234	LEU	0	-0.011	-0.003	35.196	-0.143	-0.143	0.000	0.000	0.000	0.000
206	A	235	LYS	1	0.939	1.012	37.450	-7.290	-7.290	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:GLU)