FMO DATABASE

FMODB ID: 177RZ

Calculation Name: 5HXN-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: 5HXN

Chain ID: A

ChEMBL ID:
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UniProt ID: B8XA40

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2738285.479832
FMO2-HF: Nuclear repulsion	2649395.879444
FMO2-HF: Total energy	-88889.600388
FMO2-MP2: Total energy	-89146.897899

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:76:LEU)

Summations of interaction energy for fragment #1(A:76:LEU)

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.
-4.439	-0.714	1.467	-1.84	-3.353	0

Interaction energy analysis for fragmet #1(A:76:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.024

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	78	PRO	0	-0.002	0.012	3.438	-1.245	0.425	0.018	-0.648	-1.041
4	A	79	LYS	1	0.947	0.980	6.071	1.689	1.689	0.000	0.000	0.000
5	A	80	HIS	0	-0.018	0.009	7.256	0.414	0.414	0.000	0.000	0.000
6	A	81	ILE	0	0.026	0.021	10.126	-0.141	-0.141	0.000	0.000	0.000
7	A	82	ALA	0	0.000	0.001	12.594	0.131	0.131	0.000	0.000	0.000
8	A	83	LEU	0	0.045	0.005	15.714	-0.012	-0.012	0.000	0.000	0.000
9	A	84	ILE	0	-0.055	-0.026	18.146	0.039	0.039	0.000	0.000	0.000
10	A	85	MET	0	-0.001	0.020	21.178	0.006	0.006	0.000	0.000	0.000
11	A	86	ASP	-1	-0.855	-0.914	23.049	-0.144	-0.144	0.000	0.000	0.000
12	A	87	GLY	0	0.023	-0.005	24.817	0.002	0.002	0.000	0.000	0.000
13	A	88	ASN	0	0.094	0.042	27.405	0.015	0.015	0.000	0.000	0.000
14	A	89	ARG	1	0.804	0.847	29.519	0.116	0.116	0.000	0.000	0.000
15	A	90	ARG	1	0.878	0.942	30.612	0.080	0.080	0.000	0.000	0.000
16	A	91	TRP	0	0.083	0.057	28.979	0.008	0.008	0.000	0.000	0.000
17	A	92	ALA	0	0.019	0.009	31.610	0.007	0.007	0.000	0.000	0.000
18	A	93	LYS	1	0.873	0.930	35.003	0.082	0.082	0.000	0.000	0.000
19	A	94	ASP	-1	-0.879	-0.947	32.599	-0.066	-0.066	0.000	0.000	0.000
20	A	95	LYS	1	0.860	0.947	31.575	0.063	0.063	0.000	0.000	0.000
21	A	96	GLY	0	-0.021	0.004	37.461	0.004	0.004	0.000	0.000	0.000
22	A	97	LEU	0	-0.008	0.002	36.447	0.002	0.002	0.000	0.000	0.000
23	A	98	ASP	-1	-0.839	-0.918	39.029	-0.067	-0.067	0.000	0.000	0.000
24	A	99	VAL	0	-0.050	-0.045	35.223	-0.002	-0.002	0.000	0.000	0.000
25	A	100	SER	0	-0.037	-0.028	35.433	-0.006	-0.006	0.000	0.000	0.000
26	A	101	GLU	-1	-0.899	-0.952	35.796	-0.061	-0.061	0.000	0.000	0.000
27	A	102	GLY	0	-0.024	-0.006	32.341	-0.001	-0.001	0.000	0.000	0.000
28	A	103	HIS	0	-0.080	-0.080	31.156	-0.011	-0.011	0.000	0.000	0.000
29	A	104	LYS	1	1.004	0.999	31.396	0.058	0.058	0.000	0.000	0.000
30	A	105	HIS	0	0.010	0.020	28.198	-0.001	-0.001	0.000	0.000	0.000
31	A	106	LEU	0	-0.069	-0.023	25.670	-0.008	-0.008	0.000	0.000	0.000
32	A	107	PHE	0	0.056	0.014	25.699	-0.017	-0.017	0.000	0.000	0.000
33	A	108	PRO	0	0.034	0.022	25.308	-0.009	-0.009	0.000	0.000	0.000
34	A	109	LYS	1	0.827	0.926	22.031	0.108	0.108	0.000	0.000	0.000
35	A	110	LEU	0	-0.002	-0.008	19.920	-0.016	-0.016	0.000	0.000	0.000
36	A	111	LYS	1	0.920	0.959	20.425	0.086	0.086	0.000	0.000	0.000
37	A	112	GLU	-1	-0.836	-0.892	20.558	-0.095	-0.095	0.000	0.000	0.000
38	A	113	ILE	0	-0.006	-0.010	16.387	-0.006	-0.006	0.000	0.000	0.000
39	A	114	CYS	0	-0.044	-0.006	16.153	-0.055	-0.055	0.000	0.000	0.000
40	A	115	ASP	-1	-0.916	-0.953	15.982	-0.140	-0.140	0.000	0.000	0.000
41	A	116	ILE	0	-0.040	-0.024	14.202	0.010	0.010	0.000	0.000	0.000
42	A	117	SER	0	-0.007	-0.030	12.206	-0.023	-0.023	0.000	0.000	0.000
43	A	118	SER	0	-0.032	-0.015	11.125	-0.045	-0.045	0.000	0.000	0.000
44	A	119	LYS	1	0.907	0.958	12.132	0.056	0.056	0.000	0.000	0.000
45	A	120	LEU	0	-0.032	-0.011	8.925	0.099	0.099	0.000	0.000	0.000
46	A	121	GLY	0	0.009	0.011	7.509	-0.061	-0.061	0.000	0.000	0.000
47	A	122	ILE	0	-0.038	-0.011	7.674	-0.117	-0.117	0.000	0.000	0.000
48	A	123	GLN	0	-0.020	-0.025	7.301	0.164	0.164	0.000	0.000	0.000
49	A	124	VAL	0	-0.030	-0.012	10.774	0.115	0.115	0.000	0.000	0.000
50	A	125	ILE	0	0.035	0.024	12.582	-0.112	-0.112	0.000	0.000	0.000
51	A	126	THR	0	-0.009	-0.018	15.323	0.082	0.082	0.000	0.000	0.000
52	A	127	ALA	0	0.005	-0.002	18.215	-0.026	-0.026	0.000	0.000	0.000
53	A	128	PHE	0	-0.072	-0.035	20.722	0.027	0.027	0.000	0.000	0.000
54	A	129	ALA	0	0.005	0.003	23.878	0.012	0.012	0.000	0.000	0.000
55	A	130	PHE	0	-0.027	-0.026	26.810	0.019	0.019	0.000	0.000	0.000
56	A	131	SER	0	0.048	0.036	28.848	-0.002	-0.002	0.000	0.000	0.000
57	A	132	THR	0	0.028	-0.006	30.087	0.009	0.009	0.000	0.000	0.000
58	A	133	GLU	-1	-0.879	-0.936	31.246	-0.157	-0.157	0.000	0.000	0.000
59	A	134	ASN	0	-0.083	-0.040	30.867	0.003	0.003	0.000	0.000	0.000
60	A	135	TRP	0	0.053	0.011	34.213	0.011	0.011	0.000	0.000	0.000
61	A	136	LYS	1	0.902	0.959	36.175	0.128	0.128	0.000	0.000	0.000
62	A	137	ARG	1	0.864	0.956	31.872	0.128	0.128	0.000	0.000	0.000
63	A	138	ALA	0	0.047	0.020	38.752	0.002	0.002	0.000	0.000	0.000
64	A	139	LYS	1	0.986	0.984	41.088	0.078	0.078	0.000	0.000	0.000
65	A	140	GLY	0	0.066	0.042	42.543	-0.001	-0.001	0.000	0.000	0.000
66	A	141	GLU	-1	-0.737	-0.811	35.928	-0.099	-0.099	0.000	0.000	0.000
67	A	142	VAL	0	-0.009	-0.014	37.705	-0.003	-0.003	0.000	0.000	0.000
68	A	143	ASP	-1	-0.885	-0.946	38.410	-0.082	-0.082	0.000	0.000	0.000
69	A	144	PHE	0	-0.002	-0.007	35.694	0.000	0.000	0.000	0.000	0.000
70	A	145	LEU	0	-0.033	-0.022	32.997	-0.002	-0.002	0.000	0.000	0.000
71	A	146	MET	0	-0.024	-0.006	34.537	-0.005	-0.005	0.000	0.000	0.000
72	A	147	GLN	0	0.009	0.004	36.482	-0.001	-0.001	0.000	0.000	0.000
73	A	148	MET	0	0.010	0.021	31.273	0.001	0.001	0.000	0.000	0.000
74	A	149	PHE	0	-0.011	-0.026	30.452	-0.005	-0.005	0.000	0.000	0.000
75	A	150	GLU	-1	-0.871	-0.915	32.090	-0.092	-0.092	0.000	0.000	0.000
76	A	151	GLU	-1	-0.918	-0.962	32.668	-0.085	-0.085	0.000	0.000	0.000
77	A	152	LEU	0	-0.025	-0.009	26.548	-0.002	-0.002	0.000	0.000	0.000
78	A	153	TYR	0	0.000	-0.008	28.945	-0.003	-0.003	0.000	0.000	0.000
79	A	154	ASP	-1	-0.908	-0.968	30.325	-0.075	-0.075	0.000	0.000	0.000
80	A	155	GLU	-1	-0.966	-0.972	27.528	-0.099	-0.099	0.000	0.000	0.000
81	A	156	PHE	0	0.015	-0.014	22.261	-0.004	-0.004	0.000	0.000	0.000
82	A	157	SER	0	-0.023	0.006	25.707	-0.003	-0.003	0.000	0.000	0.000
83	A	158	ARG	1	0.906	0.942	27.737	0.069	0.069	0.000	0.000	0.000
84	A	159	SER	0	-0.005	-0.010	22.982	0.002	0.002	0.000	0.000	0.000
85	A	160	GLY	0	0.009	0.010	22.092	0.002	0.002	0.000	0.000	0.000
86	A	161	VAL	0	-0.008	0.000	18.828	-0.013	-0.013	0.000	0.000	0.000
87	A	162	ARG	1	0.935	0.981	17.883	0.276	0.276	0.000	0.000	0.000
88	A	163	VAL	0	0.012	-0.002	20.259	-0.032	-0.032	0.000	0.000	0.000
89	A	164	SER	0	-0.023	-0.024	21.779	0.022	0.022	0.000	0.000	0.000
90	A	165	ILE	0	-0.048	-0.019	23.525	-0.012	-0.012	0.000	0.000	0.000
91	A	166	ILE	0	-0.047	-0.013	22.277	0.001	0.001	0.000	0.000	0.000
92	A	167	GLY	0	0.010	-0.014	26.151	0.000	0.000	0.000	0.000	0.000
93	A	168	CYS	0	-0.054	-0.004	29.178	0.007	0.007	0.000	0.000	0.000
94	A	169	LYS	1	0.944	0.946	28.453	0.178	0.178	0.000	0.000	0.000
95	A	170	THR	0	0.005	-0.005	33.712	0.004	0.004	0.000	0.000	0.000
96	A	171	ASP	-1	-0.894	-0.930	36.533	-0.112	-0.112	0.000	0.000	0.000
97	A	172	LEU	0	-0.066	-0.024	32.573	0.003	0.003	0.000	0.000	0.000
98	A	173	PRO	0	0.044	0.024	37.292	0.004	0.004	0.000	0.000	0.000
99	A	174	MET	0	0.036	0.015	38.391	-0.004	-0.004	0.000	0.000	0.000
100	A	175	THR	0	-0.055	-0.059	39.000	-0.002	-0.002	0.000	0.000	0.000
101	A	176	LEU	0	0.065	0.048	32.790	-0.002	-0.002	0.000	0.000	0.000
102	A	177	GLN	0	-0.050	-0.046	34.499	-0.007	-0.007	0.000	0.000	0.000
103	A	178	LYS	1	0.917	0.953	34.695	0.072	0.072	0.000	0.000	0.000
104	A	179	CYS	0	0.020	0.039	32.231	0.000	0.000	0.000	0.000	0.000
105	A	180	ILE	0	-0.003	0.015	29.291	-0.004	-0.004	0.000	0.000	0.000
106	A	181	ALA	0	-0.009	-0.006	30.332	-0.005	-0.005	0.000	0.000	0.000
107	A	182	LEU	0	-0.016	-0.002	31.648	-0.001	-0.001	0.000	0.000	0.000
108	A	183	THR	0	0.035	-0.014	27.064	0.003	0.003	0.000	0.000	0.000
109	A	184	GLU	-1	-0.828	-0.894	26.442	-0.181	-0.181	0.000	0.000	0.000
110	A	185	GLU	-1	-0.879	-0.932	27.227	-0.108	-0.108	0.000	0.000	0.000
111	A	186	THR	0	-0.044	-0.036	29.158	-0.001	-0.001	0.000	0.000	0.000
112	A	187	THR	0	-0.033	0.002	23.983	-0.003	-0.003	0.000	0.000	0.000
113	A	188	LYS	1	0.842	0.918	23.707	0.103	0.103	0.000	0.000	0.000
114	A	189	GLY	0	-0.012	-0.007	23.616	-0.007	-0.007	0.000	0.000	0.000
115	A	190	ASN	0	-0.048	-0.019	21.073	0.020	0.020	0.000	0.000	0.000
116	A	191	LYS	1	0.893	0.921	18.148	0.113	0.113	0.000	0.000	0.000
117	A	192	GLY	0	0.001	0.027	15.640	-0.004	-0.004	0.000	0.000	0.000
118	A	193	LEU	0	0.014	0.012	12.968	-0.019	-0.019	0.000	0.000	0.000
119	A	194	HIS	0	-0.048	-0.008	14.915	0.070	0.070	0.000	0.000	0.000
120	A	195	LEU	0	0.023	0.000	16.310	-0.053	-0.053	0.000	0.000	0.000
121	A	196	VAL	0	0.011	0.000	18.522	0.035	0.035	0.000	0.000	0.000
122	A	197	ILE	0	0.003	-0.007	20.592	-0.019	-0.019	0.000	0.000	0.000
123	A	198	ALA	0	-0.011	-0.002	23.456	0.013	0.013	0.000	0.000	0.000
124	A	199	LEU	0	0.022	-0.008	25.051	0.007	0.007	0.000	0.000	0.000
125	A	200	ASN	0	-0.017	0.001	28.663	0.005	0.005	0.000	0.000	0.000
126	A	201	TYR	0	-0.020	-0.033	24.142	-0.004	-0.004	0.000	0.000	0.000
127	A	202	GLY	0	0.037	0.001	27.590	0.007	0.007	0.000	0.000	0.000
128	A	203	GLY	0	0.031	0.020	25.885	-0.001	-0.001	0.000	0.000	0.000
129	A	204	TYR	0	-0.043	-0.035	26.611	0.006	0.006	0.000	0.000	0.000
130	A	205	TYR	0	-0.077	-0.067	28.926	0.012	0.012	0.000	0.000	0.000
131	A	206	ASP	-1	-0.679	-0.815	24.599	-0.266	-0.266	0.000	0.000	0.000
132	A	207	ILE	0	0.042	0.020	25.785	0.004	0.004	0.000	0.000	0.000
133	A	208	LEU	0	-0.043	-0.020	28.918	0.013	0.013	0.000	0.000	0.000
134	A	209	GLN	0	-0.091	-0.045	27.941	0.022	0.022	0.000	0.000	0.000
135	A	210	ALA	0	0.070	0.040	28.138	0.008	0.008	0.000	0.000	0.000
136	A	211	THR	0	-0.014	-0.023	30.233	0.007	0.007	0.000	0.000	0.000
137	A	212	LYS	1	0.910	0.949	32.912	0.138	0.138	0.000	0.000	0.000
138	A	213	SER	0	-0.061	-0.049	31.530	0.012	0.012	0.000	0.000	0.000
139	A	214	ILE	0	0.052	0.025	29.561	0.007	0.007	0.000	0.000	0.000
140	A	215	VAL	0	-0.003	-0.005	33.864	0.007	0.007	0.000	0.000	0.000
141	A	216	ASN	0	-0.017	-0.019	37.279	0.011	0.011	0.000	0.000	0.000
142	A	217	LYS	1	0.904	0.961	30.975	0.158	0.158	0.000	0.000	0.000
143	A	218	ALA	0	0.024	0.034	37.213	0.005	0.005	0.000	0.000	0.000
144	A	219	MET	0	-0.080	-0.047	38.910	0.006	0.006	0.000	0.000	0.000
145	A	220	ASN	0	-0.119	-0.068	40.346	0.009	0.009	0.000	0.000	0.000
146	A	221	GLY	0	0.015	0.016	41.622	0.002	0.002	0.000	0.000	0.000
147	A	222	LEU	0	-0.077	-0.045	36.499	0.000	0.000	0.000	0.000	0.000
148	A	223	LEU	0	-0.083	-0.030	32.885	-0.006	-0.006	0.000	0.000	0.000
149	A	224	ASP	-1	-0.839	-0.915	36.525	-0.094	-0.094	0.000	0.000	0.000
150	A	225	VAL	0	-0.055	-0.054	35.823	-0.007	-0.007	0.000	0.000	0.000
151	A	226	GLU	-1	-0.996	-0.999	34.831	-0.121	-0.121	0.000	0.000	0.000
152	A	227	ASP	-1	-0.771	-0.866	32.329	-0.129	-0.129	0.000	0.000	0.000
153	A	228	ILE	0	-0.111	-0.052	30.764	-0.014	-0.014	0.000	0.000	0.000
154	A	229	ASN	0	0.019	0.004	26.840	-0.015	-0.015	0.000	0.000	0.000
155	A	230	LYS	1	0.900	0.927	18.196	0.406	0.406	0.000	0.000	0.000
156	A	231	ASN	0	0.026	0.006	21.404	-0.039	-0.039	0.000	0.000	0.000
157	A	232	LEU	0	0.012	0.025	23.537	-0.005	-0.005	0.000	0.000	0.000
158	A	233	PHE	0	0.046	0.008	25.081	0.001	0.001	0.000	0.000	0.000
159	A	234	ASP	-1	-0.804	-0.900	20.251	-0.378	-0.378	0.000	0.000	0.000
160	A	235	GLN	0	-0.092	-0.042	22.379	0.003	0.003	0.000	0.000	0.000
161	A	236	GLU	-1	-0.848	-0.891	24.549	-0.168	-0.168	0.000	0.000	0.000
162	A	237	LEU	0	-0.057	-0.006	23.023	0.008	0.008	0.000	0.000	0.000
163	A	238	GLU	-1	-0.793	-0.889	24.207	-0.209	-0.209	0.000	0.000	0.000
164	A	239	SER	0	-0.067	-0.020	19.469	-0.020	-0.020	0.000	0.000	0.000
165	A	240	LYS	1	0.918	0.970	19.185	0.262	0.262	0.000	0.000	0.000
166	A	241	CYS	0	-0.017	0.011	15.507	-0.056	-0.056	0.000	0.000	0.000
167	A	242	PRO	0	-0.041	-0.026	11.111	0.044	0.044	0.000	0.000	0.000
168	A	243	ASN	0	0.069	0.020	13.248	0.045	0.045	0.000	0.000	0.000
169	A	244	PRO	0	-0.051	-0.022	12.040	-0.113	-0.113	0.000	0.000	0.000
170	A	245	ASP	-1	-0.801	-0.882	7.478	-1.986	-1.986	0.000	0.000	0.000
171	A	246	LEU	0	0.002	-0.002	8.601	-0.021	-0.021	0.000	0.000	0.000
172	A	247	LEU	0	-0.039	-0.019	10.704	0.112	0.112	0.000	0.000	0.000
173	A	248	ILE	0	0.007	0.012	12.287	0.028	0.028	0.000	0.000	0.000
174	A	249	ARG	1	0.810	0.894	15.533	0.256	0.256	0.000	0.000	0.000
175	A	250	THR	0	0.006	-0.005	19.191	0.006	0.006	0.000	0.000	0.000
176	A	251	GLY	0	-0.016	-0.022	21.199	-0.002	-0.002	0.000	0.000	0.000
177	A	252	GLY	0	-0.063	-0.021	22.960	0.015	0.015	0.000	0.000	0.000
178	A	253	ASP	-1	-0.863	-0.923	24.200	-0.163	-0.163	0.000	0.000	0.000
179	A	254	GLN	0	-0.022	-0.010	21.399	-0.015	-0.015	0.000	0.000	0.000
180	A	255	ARG	1	0.852	0.919	23.046	0.163	0.163	0.000	0.000	0.000
181	A	256	VAL	0	0.111	0.050	20.132	-0.007	-0.007	0.000	0.000	0.000
182	A	257	SER	0	-0.055	-0.027	22.746	-0.001	-0.001	0.000	0.000	0.000
183	A	258	ASN	0	0.023	0.003	26.347	-0.007	-0.007	0.000	0.000	0.000
184	A	259	PHE	0	0.084	0.052	19.394	0.006	0.006	0.000	0.000	0.000
185	A	260	LEU	0	0.026	0.013	18.349	0.016	0.016	0.000	0.000	0.000
186	A	261	LEU	0	-0.050	-0.032	20.664	-0.030	-0.030	0.000	0.000	0.000
187	A	262	TRP	0	-0.016	-0.005	20.989	-0.005	-0.005	0.000	0.000	0.000
188	A	263	GLN	0	0.009	-0.013	17.761	-0.021	-0.021	0.000	0.000	0.000
189	A	264	LEU	0	-0.024	-0.017	16.429	-0.066	-0.066	0.000	0.000	0.000
190	A	265	ALA	0	-0.047	-0.008	17.357	-0.014	-0.014	0.000	0.000	0.000
191	A	266	TYR	0	-0.027	-0.028	13.570	0.051	0.051	0.000	0.000	0.000
192	A	267	THR	0	-0.040	-0.009	12.412	-0.066	-0.066	0.000	0.000	0.000
193	A	268	GLU	-1	-0.885	-0.933	8.682	-0.732	-0.732	0.000	0.000	0.000
194	A	269	PHE	0	-0.052	-0.031	11.742	0.016	0.016	0.000	0.000	0.000
195	A	270	TYR	0	-0.006	0.008	12.390	0.007	0.007	0.000	0.000	0.000
196	A	271	PHE	0	-0.011	-0.009	14.466	0.006	0.006	0.000	0.000	0.000
197	A	272	THR	0	0.058	0.036	17.887	0.033	0.033	0.000	0.000	0.000
198	A	273	LYS	1	0.966	0.951	19.632	0.088	0.088	0.000	0.000	0.000
199	A	274	THR	0	0.015	0.030	21.058	0.008	0.008	0.000	0.000	0.000
200	A	275	LEU	0	0.013	0.011	22.795	-0.025	-0.025	0.000	0.000	0.000
201	A	276	PHE	0	0.015	0.001	20.721	0.005	0.005	0.000	0.000	0.000
202	A	277	PRO	0	0.000	-0.017	23.820	-0.002	-0.002	0.000	0.000	0.000
203	A	278	ASP	-1	-0.909	-0.953	25.109	-0.060	-0.060	0.000	0.000	0.000
204	A	279	PHE	0	-0.039	-0.005	15.542	0.008	0.008	0.000	0.000	0.000
205	A	280	GLY	0	0.049	0.004	20.194	-0.007	-0.007	0.000	0.000	0.000
206	A	281	GLU	-1	-0.899	-0.962	15.807	0.010	0.010	0.000	0.000	0.000
207	A	282	GLU	-1	-0.946	-0.989	15.531	0.132	0.132	0.000	0.000	0.000
208	A	283	ASP	-1	-0.801	-0.872	15.743	-0.065	-0.065	0.000	0.000	0.000
209	A	284	LEU	0	-0.034	-0.017	12.393	-0.051	-0.051	0.000	0.000	0.000
210	A	285	LYS	1	0.933	0.955	11.256	-0.300	-0.300	0.000	0.000	0.000
211	A	286	GLU	-1	-0.884	-0.936	10.464	0.009	0.009	0.000	0.000	0.000
212	A	287	ALA	0	-0.005	-0.001	11.353	0.001	0.001	0.000	0.000	0.000
213	A	288	ILE	0	-0.005	-0.009	6.286	-0.215	-0.215	0.000	0.000	0.000
214	A	289	ILE	0	-0.024	-0.010	6.136	-0.130	-0.130	0.000	0.000	0.000
215	A	290	ASN	0	-0.011	-0.004	7.344	0.059	0.059	0.000	0.000	0.000
216	A	291	PHE	0	0.028	0.003	3.803	0.029	0.321	0.000	-0.075	-0.218
217	A	292	GLN	0	-0.025	-0.020	2.102	-1.988	-0.694	1.449	-1.070	-1.673
218	A	293	GLN	0	-0.080	-0.033	3.906	0.496	0.664	-0.001	-0.006	-0.161
219	A	294	ARG	1	0.866	0.947	6.550	0.510	0.510	0.000	0.000	0.000
220	A	295	HIS	0	-0.029	-0.003	4.090	-1.155	-0.854	0.001	-0.041	-0.260

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:LEU)