FMO DATABASE

FMODB ID: 3J6RL

Calculation Name: 3CYG-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: 3CYG

Chain ID: A

ChEMBL ID:
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UniProt ID: A7HM60

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2627750.01111
FMO2-HF: Nuclear repulsion	2540181.500548
FMO2-HF: Total energy	-87568.510562
FMO2-MP2: Total energy	-87828.255144

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:36:LEU)

Summations of interaction energy for fragment #1(A:36: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.
-1.782	0.465	0.018	-1.004	-1.261	0.004

Interaction energy analysis for fragmet #1(A:36:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.032

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	38	MET	0	0.024	0.030	3.595	-2.092	0.155	0.018	-1.004	-1.261	0.004
4	A	39	LYS	1	0.785	0.892	5.492	1.019	1.019	0.000	0.000	0.000	0.000
5	A	40	VAL	0	0.039	0.009	7.171	0.039	0.039	0.000	0.000	0.000	0.000
6	A	41	PHE	0	0.007	0.000	10.173	0.098	0.098	0.000	0.000	0.000	0.000
7	A	42	GLU	-1	-0.833	-0.890	10.131	-0.574	-0.574	0.000	0.000	0.000	0.000
8	A	43	ILE	0	0.035	0.013	12.213	0.041	0.041	0.000	0.000	0.000	0.000
9	A	44	VAL	0	-0.004	0.005	14.733	0.000	0.000	0.000	0.000	0.000	0.000
10	A	45	LYS	1	0.835	0.912	15.219	0.141	0.141	0.000	0.000	0.000	0.000
11	A	46	SER	0	-0.049	-0.017	18.969	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	47	SER	0	0.016	0.006	22.576	0.004	0.004	0.000	0.000	0.000	0.000
13	A	48	THR	0	-0.051	-0.022	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	49	GLU	-1	-0.791	-0.884	29.752	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	50	ASN	0	-0.018	-0.009	32.583	0.002	0.002	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.927	-0.963	36.415	-0.028	-0.028	0.000	0.000	0.000	0.000
17	A	52	ILE	0	0.055	0.050	38.822	0.002	0.002	0.000	0.000	0.000	0.000
18	A	53	VAL	0	-0.043	-0.025	33.950	0.000	0.000	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.792	0.873	29.086	0.034	0.034	0.000	0.000	0.000	0.000
20	A	55	ILE	0	-0.045	-0.018	28.454	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	56	HIS	0	-0.021	-0.023	24.665	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	57	VAL	0	0.013	0.001	23.135	0.001	0.001	0.000	0.000	0.000	0.000
23	A	58	GLU	-1	-0.793	-0.883	18.267	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	59	LEU	0	0.037	0.028	20.026	0.003	0.003	0.000	0.000	0.000	0.000
25	A	60	PRO	0	-0.028	-0.004	16.557	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	61	ARG	1	0.897	0.933	15.744	0.323	0.323	0.000	0.000	0.000	0.000
27	A	62	LEU	0	-0.019	-0.008	14.576	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	63	LYS	1	0.821	0.904	10.158	0.719	0.719	0.000	0.000	0.000	0.000
29	A	64	TYR	0	-0.004	-0.014	11.331	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	65	LEU	0	-0.001	-0.001	14.329	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	66	LYS	1	0.784	0.884	16.221	0.248	0.248	0.000	0.000	0.000	0.000
32	A	67	ASP	-1	-0.826	-0.912	18.312	-0.171	-0.171	0.000	0.000	0.000	0.000
33	A	68	SER	0	-0.009	-0.010	20.572	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	69	ASN	0	-0.006	-0.007	21.750	0.013	0.013	0.000	0.000	0.000	0.000
35	A	70	PHE	0	-0.006	-0.009	19.335	0.009	0.009	0.000	0.000	0.000	0.000
36	A	71	GLU	-1	-0.861	-0.940	17.247	-0.369	-0.369	0.000	0.000	0.000	0.000
37	A	72	GLU	-1	-0.893	-0.938	20.579	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	73	LYS	1	0.811	0.906	23.450	0.141	0.141	0.000	0.000	0.000	0.000
39	A	74	PHE	0	-0.004	0.004	19.804	0.010	0.010	0.000	0.000	0.000	0.000
40	A	75	ASN	0	-0.004	-0.014	18.663	0.006	0.006	0.000	0.000	0.000	0.000
41	A	76	SER	0	0.007	-0.009	22.245	0.013	0.013	0.000	0.000	0.000	0.000
42	A	77	GLU	-1	-0.809	-0.888	25.821	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	78	VAL	0	-0.015	-0.007	21.224	0.010	0.010	0.000	0.000	0.000	0.000
44	A	79	GLU	-1	-0.883	-0.960	24.141	-0.145	-0.145	0.000	0.000	0.000	0.000
45	A	80	GLU	-1	-0.897	-0.945	25.387	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	81	LYS	1	0.825	0.907	26.672	0.107	0.107	0.000	0.000	0.000	0.000
47	A	82	ILE	0	-0.012	0.001	23.613	0.007	0.007	0.000	0.000	0.000	0.000
48	A	83	LYS	1	0.841	0.911	27.084	0.117	0.117	0.000	0.000	0.000	0.000
49	A	84	LYS	1	0.841	0.919	29.666	0.070	0.070	0.000	0.000	0.000	0.000
50	A	85	PHE	0	0.063	0.027	29.018	0.005	0.005	0.000	0.000	0.000	0.000
51	A	86	VAL	0	0.020	0.007	28.164	0.005	0.005	0.000	0.000	0.000	0.000
52	A	87	ASN	0	-0.018	-0.017	31.377	0.006	0.006	0.000	0.000	0.000	0.000
53	A	88	GLU	-1	-0.861	-0.908	34.652	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	89	VAL	0	0.006	0.004	33.097	0.004	0.004	0.000	0.000	0.000	0.000
55	A	90	LYS	1	0.874	0.933	33.060	0.070	0.070	0.000	0.000	0.000	0.000
56	A	91	GLY	0	-0.003	0.007	36.622	0.002	0.002	0.000	0.000	0.000	0.000
57	A	92	ILE	0	0.007	0.001	38.202	0.002	0.002	0.000	0.000	0.000	0.000
58	A	93	ALA	0	0.002	0.000	38.065	0.002	0.002	0.000	0.000	0.000	0.000
59	A	94	GLN	0	-0.071	-0.041	40.124	0.001	0.001	0.000	0.000	0.000	0.000
60	A	95	GLU	-1	-0.841	-0.897	42.364	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	96	ASP	-1	-0.802	-0.892	43.238	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	97	HIS	0	-0.042	-0.021	43.672	0.003	0.003	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.866	-0.922	45.489	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	99	LYS	1	0.672	0.819	46.321	0.030	0.030	0.000	0.000	0.000	0.000
65	A	100	ASP	-1	-0.972	-0.974	49.082	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	101	VAL	0	-0.025	-0.016	47.744	0.001	0.001	0.000	0.000	0.000	0.000
67	A	102	GLN	0	-0.014	-0.015	39.878	0.001	0.001	0.000	0.000	0.000	0.000
68	A	103	HIS	0	-0.080	-0.047	44.706	0.002	0.002	0.000	0.000	0.000	0.000
69	A	104	THR	0	-0.056	-0.028	39.598	0.002	0.002	0.000	0.000	0.000	0.000
70	A	105	PRO	0	0.014	0.012	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	106	TYR	0	-0.075	-0.044	36.857	0.001	0.001	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.811	-0.906	31.321	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	108	ALA	0	-0.002	-0.002	30.054	0.001	0.001	0.000	0.000	0.000	0.000
74	A	109	TYR	0	-0.043	-0.041	20.887	0.001	0.001	0.000	0.000	0.000	0.000
75	A	110	VAL	0	-0.007	0.012	22.794	0.002	0.002	0.000	0.000	0.000	0.000
76	A	111	SER	0	0.003	-0.008	20.456	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	112	VAL	0	-0.012	-0.002	15.744	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	113	ASP	-1	-0.811	-0.858	16.439	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	114	VAL	0	-0.017	-0.018	11.741	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	115	ARG	1	0.767	0.832	14.003	0.055	0.055	0.000	0.000	0.000	0.000
81	A	116	TYR	0	-0.059	-0.056	12.023	0.026	0.026	0.000	0.000	0.000	0.000
82	A	117	GLU	-1	-0.747	-0.843	6.253	-0.447	-0.447	0.000	0.000	0.000	0.000
83	A	118	GLY	0	0.030	0.006	8.802	0.070	0.070	0.000	0.000	0.000	0.000
84	A	119	LYS	1	0.782	0.874	9.234	0.073	0.073	0.000	0.000	0.000	0.000
85	A	120	ASP	-1	-0.768	-0.881	10.036	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	121	PHE	0	0.029	0.012	12.763	0.008	0.008	0.000	0.000	0.000	0.000
87	A	122	LEU	0	-0.052	-0.013	11.794	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	123	SER	0	0.012	-0.005	14.260	0.016	0.016	0.000	0.000	0.000	0.000
89	A	124	PHE	0	-0.025	-0.022	15.666	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	125	VAL	0	0.055	0.037	17.583	0.004	0.004	0.000	0.000	0.000	0.000
91	A	126	VAL	0	-0.024	-0.013	19.527	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	127	TYR	0	-0.035	-0.040	20.945	0.010	0.010	0.000	0.000	0.000	0.000
93	A	128	TYR	0	-0.018	-0.047	24.576	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	129	TYR	0	-0.053	-0.023	27.401	0.006	0.006	0.000	0.000	0.000	0.000
95	A	130	GLN	0	0.011	-0.003	29.177	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	131	PHE	0	-0.043	-0.014	32.503	0.004	0.004	0.000	0.000	0.000	0.000
97	A	132	THR	0	0.047	0.006	35.180	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	133	GLY	0	0.053	0.046	38.609	0.001	0.001	0.000	0.000	0.000	0.000
99	A	134	GLY	0	-0.017	-0.008	39.710	0.000	0.000	0.000	0.000	0.000	0.000
100	A	135	ALA	0	-0.013	-0.019	40.548	0.000	0.000	0.000	0.000	0.000	0.000
101	A	136	HIS	1	0.838	0.915	35.586	0.020	0.020	0.000	0.000	0.000	0.000
102	A	137	GLY	0	0.087	0.060	33.973	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	138	ILE	0	-0.048	-0.015	34.127	0.003	0.003	0.000	0.000	0.000	0.000
104	A	139	THR	0	0.045	0.000	27.800	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	140	PHE	0	-0.017	0.017	29.657	0.004	0.004	0.000	0.000	0.000	0.000
106	A	141	PHE	0	-0.006	-0.025	25.283	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	142	GLU	-1	-0.753	-0.797	25.016	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	143	THR	0	-0.038	-0.039	22.561	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	144	TYR	0	-0.030	-0.044	20.031	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	145	ASN	0	0.009	0.018	19.101	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	146	ILE	0	0.004	-0.007	17.174	0.002	0.002	0.000	0.000	0.000	0.000
112	A	147	ASP	-1	-0.714	-0.810	16.860	-0.131	-0.131	0.000	0.000	0.000	0.000
113	A	148	LEU	0	0.001	-0.007	12.115	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	149	LYS	1	0.818	0.916	16.034	0.071	0.071	0.000	0.000	0.000	0.000
115	A	150	ASN	0	-0.040	-0.040	17.575	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	151	SER	0	-0.017	0.012	19.475	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	152	LYS	1	0.866	0.930	20.712	0.097	0.097	0.000	0.000	0.000	0.000
118	A	153	VAL	0	0.000	0.004	21.382	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	154	LEU	0	-0.051	-0.028	21.294	0.008	0.008	0.000	0.000	0.000	0.000
120	A	155	LYS	1	0.881	0.922	24.456	0.074	0.074	0.000	0.000	0.000	0.000
121	A	156	LEU	0	0.054	0.035	27.029	0.001	0.001	0.000	0.000	0.000	0.000
122	A	157	TYR	0	0.061	0.034	28.512	0.002	0.002	0.000	0.000	0.000	0.000
123	A	158	ASP	-1	-0.840	-0.929	26.910	-0.073	-0.073	0.000	0.000	0.000	0.000
124	A	159	ILE	0	-0.048	-0.027	23.434	0.001	0.001	0.000	0.000	0.000	0.000
125	A	160	ILE	0	0.000	-0.003	27.181	0.005	0.005	0.000	0.000	0.000	0.000
126	A	161	LYS	1	0.824	0.913	30.216	0.018	0.018	0.000	0.000	0.000	0.000
127	A	162	GLU	-1	-0.730	-0.863	33.979	-0.033	-0.033	0.000	0.000	0.000	0.000
128	A	163	GLU	-1	-0.893	-0.961	36.241	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	164	ALA	0	-0.033	-0.010	32.645	0.003	0.003	0.000	0.000	0.000	0.000
130	A	165	GLU	-1	-0.793	-0.898	34.707	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	166	ASP	-1	-0.883	-0.939	36.213	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	167	THR	0	-0.069	-0.035	33.644	0.003	0.003	0.000	0.000	0.000	0.000
133	A	168	ILE	0	0.008	-0.003	30.618	0.003	0.003	0.000	0.000	0.000	0.000
134	A	169	LYS	1	0.820	0.909	33.625	0.020	0.020	0.000	0.000	0.000	0.000
135	A	170	SER	0	-0.031	-0.013	36.668	0.002	0.002	0.000	0.000	0.000	0.000
136	A	171	ASN	0	-0.026	0.007	30.723	0.003	0.003	0.000	0.000	0.000	0.000
137	A	172	ILE	0	0.072	0.021	31.543	0.002	0.002	0.000	0.000	0.000	0.000
138	A	173	LEU	0	-0.017	-0.006	34.263	0.001	0.001	0.000	0.000	0.000	0.000
139	A	174	LYS	1	0.862	0.936	35.725	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	175	GLN	0	-0.055	-0.049	29.495	0.001	0.001	0.000	0.000	0.000	0.000
141	A	176	ILE	0	-0.018	0.010	34.305	0.000	0.000	0.000	0.000	0.000	0.000
142	A	177	GLU	-1	-0.932	-0.968	36.803	0.010	0.010	0.000	0.000	0.000	0.000
143	A	178	GLN	0	-0.071	-0.057	35.790	0.003	0.003	0.000	0.000	0.000	0.000
144	A	179	ASN	0	-0.055	-0.034	33.621	0.003	0.003	0.000	0.000	0.000	0.000
145	A	180	ASN	0	0.004	0.004	37.541	0.000	0.000	0.000	0.000	0.000	0.000
146	A	181	THR	0	-0.089	-0.066	38.508	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	182	ASP	-1	-0.839	-0.870	35.153	0.008	0.008	0.000	0.000	0.000	0.000
148	A	183	PHE	0	0.003	-0.004	33.444	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	184	PHE	0	-0.024	-0.010	38.713	0.001	0.001	0.000	0.000	0.000	0.000
150	A	185	PRO	0	0.013	-0.003	41.880	0.000	0.000	0.000	0.000	0.000	0.000
151	A	186	ASP	-1	-0.883	-0.935	44.099	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	187	ALA	0	0.026	0.025	38.842	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	188	PRO	0	0.030	0.002	40.176	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	189	MET	0	0.001	-0.001	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	190	ASN	0	-0.007	-0.016	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	191	ILE	0	0.043	0.024	35.388	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	192	LEU	0	-0.050	-0.025	38.903	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	193	LYS	1	0.841	0.910	41.760	0.013	0.013	0.000	0.000	0.000	0.000
159	A	194	ASP	-1	-0.796	-0.855	35.314	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	195	ASP	-1	-0.799	-0.854	36.253	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	196	ILE	0	-0.005	-0.022	31.929	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	197	PHE	0	-0.060	-0.032	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	198	SER	0	-0.107	-0.076	32.077	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	199	ARG	1	0.781	0.890	30.940	0.028	0.028	0.000	0.000	0.000	0.000
165	A	200	GLU	-1	-0.752	-0.838	26.966	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	201	PHE	0	-0.011	-0.015	23.799	0.005	0.005	0.000	0.000	0.000	0.000
167	A	202	THR	0	0.006	0.007	20.000	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	203	ILE	0	-0.003	-0.008	18.304	0.009	0.009	0.000	0.000	0.000	0.000
169	A	204	SER	0	0.036	0.010	16.017	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	205	LYS	1	0.816	0.880	14.419	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	206	ASP	-1	-0.813	-0.892	16.612	0.057	0.057	0.000	0.000	0.000	0.000
172	A	207	GLY	0	0.016	-0.006	19.603	0.003	0.003	0.000	0.000	0.000	0.000
173	A	208	LEU	0	0.004	0.021	21.067	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	209	ILE	0	-0.028	-0.010	20.315	0.008	0.008	0.000	0.000	0.000	0.000
175	A	210	ILE	0	0.021	0.021	24.464	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	211	MET	0	-0.034	0.001	23.361	0.001	0.001	0.000	0.000	0.000	0.000
177	A	212	TYR	0	-0.037	-0.051	28.070	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	213	PRO	0	0.005	0.012	30.136	0.000	0.000	0.000	0.000	0.000	0.000
179	A	214	HIS	0	0.068	0.014	30.903	0.005	0.005	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.026	-0.023	34.150	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	216	ASP	-1	-0.814	-0.892	35.194	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	217	LEU	0	-0.026	-0.013	34.245	0.001	0.001	0.000	0.000	0.000	0.000
183	A	218	ALA	0	0.052	0.028	35.368	0.003	0.003	0.000	0.000	0.000	0.000
184	A	219	PRO	0	-0.009	0.009	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	220	TYR	0	-0.005	-0.025	33.486	0.001	0.001	0.000	0.000	0.000	0.000
186	A	221	ALA	0	-0.058	-0.026	34.271	0.000	0.000	0.000	0.000	0.000	0.000
187	A	222	SER	0	-0.013	-0.015	33.893	0.002	0.002	0.000	0.000	0.000	0.000
188	A	223	GLY	0	-0.031	0.002	30.484	0.001	0.001	0.000	0.000	0.000	0.000
189	A	224	MET	0	-0.049	-0.025	27.088	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	225	PRO	0	0.017	0.014	28.529	0.001	0.001	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.771	-0.859	23.811	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	227	PHE	0	0.008	0.003	27.763	0.005	0.005	0.000	0.000	0.000	0.000
193	A	228	VAL	0	0.007	0.010	23.530	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	229	ILE	0	-0.019	-0.007	25.636	0.003	0.003	0.000	0.000	0.000	0.000
195	A	230	PRO	0	0.008	0.005	24.314	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	231	TRP	0	0.063	0.024	19.955	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	232	ASN	0	-0.006	-0.009	24.905	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	233	VAL	0	-0.058	-0.026	27.462	0.000	0.000	0.000	0.000	0.000	0.000
199	A	234	ILE	0	0.003	-0.003	26.100	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	235	GLU	-1	-0.908	-0.945	26.276	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	236	LYS	1	0.951	0.974	28.806	0.000	0.000	0.000	0.000	0.000	0.000
202	A	237	PHE	0	0.012	-0.002	31.502	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	238	LEU	0	-0.011	0.022	25.376	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	239	LYS	1	0.727	0.854	28.842	0.041	0.041	0.000	0.000	0.000	0.000
205	A	240	TYR	0	-0.072	-0.038	21.264	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	241	ASP	-1	-0.800	-0.898	20.829	-0.042	-0.042	0.000	0.000	0.000	0.000
207	A	242	ILE	0	0.059	0.021	20.657	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	243	LEU	0	-0.063	-0.032	18.331	0.007	0.007	0.000	0.000	0.000	0.000
209	A	244	SER	0	-0.042	-0.064	16.486	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	245	LEU	0	0.016	0.027	15.001	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	246	LEU	0	-0.054	0.014	14.042	0.022	0.022	0.000	0.000	0.000	0.000
212	A	247	LYS	1	0.874	0.920	7.193	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	248	GLU	-1	-0.878	-0.928	11.048	0.207	0.207	0.000	0.000	0.000	0.000
214	A	249	GLY	0	0.029	0.025	13.073	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	250	HIS	1	0.854	0.922	15.429	-0.132	-0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LEU)