FMO DATABASE

FMODB ID: LJ5M9

Calculation Name: 5LW6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LW6

Chain ID: A

ChEMBL ID:

UniProt ID: Q54B72

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2879353.510922
FMO2-HF: Nuclear repulsion	2790657.678598
FMO2-HF: Total energy	-88695.832324
FMO2-MP2: Total energy	-88956.811914

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:1:SER)

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

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.
-20.183	-12.376	3.64	-4.906	-6.54	-0.013

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : -0.005

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	3	ILE	0	0.023	0.024	3.849	-1.747	-0.644	-0.005	-0.481	-0.618	0.002
4	A	4	ILE	0	-0.083	-0.043	5.691	0.909	0.909	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.044	0.042	8.477	0.386	0.386	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.005	0.017	11.108	0.013	0.013	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.777	0.857	11.787	0.793	0.793	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.002	-0.004	15.228	0.038	0.038	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.871	0.923	18.346	0.250	0.250	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.881	0.964	21.348	0.258	0.258	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.855	0.915	21.685	0.224	0.224	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.915	0.960	27.135	0.148	0.148	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.013	0.019	30.736	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.018	-0.016	27.851	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.797	-0.885	29.233	-0.074	-0.074	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.065	0.023	29.794	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.006	-0.018	30.380	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.806	0.891	25.487	0.082	0.082	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.791	-0.832	25.840	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.735	0.819	22.363	0.236	0.236	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.028	-0.033	24.265	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.011	-0.022	17.775	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.023	0.017	22.238	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.005	-0.025	17.679	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.041	0.035	16.249	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.015	0.001	17.829	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.030	-0.009	11.859	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.004	-0.028	11.748	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.045	-0.018	14.581	0.055	0.055	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.030	-0.005	18.216	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.070	-0.043	17.841	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.039	-0.024	11.247	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.026	0.023	15.599	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.004	-0.004	11.573	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.071	0.041	16.300	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.087	0.021	18.685	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.889	-0.916	20.986	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.829	-0.907	17.092	-0.566	-0.566	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.027	-0.025	16.664	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.042	-0.048	17.643	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.831	-0.888	18.946	-0.567	-0.567	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.033	-0.015	13.780	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.013	0.013	17.342	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.007	-0.004	18.178	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.016	-0.003	19.516	0.058	0.058	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.013	0.000	16.089	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.023	-0.009	17.982	0.028	0.028	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.027	0.006	20.540	0.046	0.046	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.879	-0.905	17.072	-0.696	-0.696	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.027	-0.038	18.415	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.022	-0.028	20.547	0.040	0.040	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.024	0.017	24.192	0.039	0.039	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.009	0.009	22.117	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.699	0.846	20.439	0.355	0.355	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.738	-0.833	25.486	-0.170	-0.170	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.777	0.854	28.894	0.177	0.177	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.718	-0.823	25.783	-0.228	-0.228	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.848	-0.929	28.644	-0.173	-0.173	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.762	-0.851	26.667	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.059	-0.005	23.799	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.839	0.909	25.543	0.169	0.169	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.011	-0.001	21.071	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.817	0.891	23.769	0.188	0.188	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.009	0.016	20.447	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	MET	0	-0.007	-0.002	21.137	0.034	0.034	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.008	-0.011	22.099	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.803	-0.879	22.032	-0.172	-0.172	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.838	0.886	25.479	0.102	0.102	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.045	-0.026	26.058	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.016	0.012	22.693	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.015	-0.008	25.998	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.035	0.013	28.213	0.013	0.013	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.842	-0.934	30.539	-0.163	-0.163	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.012	-0.017	30.507	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	0.020	23.855	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.027	0.009	27.543	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.014	-0.022	29.542	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.021	0.026	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.018	0.006	21.679	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.955	0.979	26.776	0.174	0.174	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.957	0.989	28.434	0.268	0.268	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.048	-0.037	24.116	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.012	0.008	24.193	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.101	-0.052	28.457	0.025	0.025	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.895	-0.955	31.535	-0.178	-0.178	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.858	0.942	32.003	0.222	0.222	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.042	-0.028	28.214	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.753	-0.865	27.916	-0.224	-0.224	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.885	0.922	29.825	0.159	0.159	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.720	0.835	27.127	0.247	0.247	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.003	0.012	23.079	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.792	-0.870	26.878	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.007	0.001	25.099	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.008	-0.004	26.485	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.933	0.977	26.804	0.126	0.126	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.013	0.009	23.930	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.840	-0.908	28.075	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.005	-0.022	26.114	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.018	-0.013	21.459	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.061	-0.027	23.546	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.056	-0.040	25.912	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.081	0.020	28.046	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.847	-0.881	29.618	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.062	-0.056	23.489	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.005	-0.001	24.114	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.006	0.006	27.959	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.003	-0.004	26.365	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.050	0.035	29.745	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	CYS	0	-0.089	-0.049	24.635	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.953	0.990	25.419	0.115	0.115	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.055	-0.019	19.418	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.036	0.015	20.939	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.005	0.003	16.150	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.002	-0.003	16.379	0.025	0.025	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.809	-0.894	13.190	-0.475	-0.475	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.004	-0.016	12.205	0.126	0.126	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.043	0.010	10.202	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	TRP	0	0.090	0.029	7.953	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.919	0.962	9.141	-0.389	-0.389	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.043	-0.008	10.273	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.844	0.932	13.561	-0.387	-0.387	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.860	0.942	16.753	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.029	-0.023	15.701	0.019	0.019	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.001	-0.022	19.007	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.065	0.038	18.903	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.081	0.062	16.888	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.876	0.920	21.086	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.006	0.006	23.887	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.048	0.018	20.369	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.008	-0.013	17.571	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.813	-0.885	23.811	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.003	0.029	27.190	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.037	-0.001	22.141	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.782	-0.860	26.315	0.069	0.069	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.006	-0.013	22.932	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.043	0.034	23.584	0.015	0.015	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.048	-0.052	24.220	0.022	0.022	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.040	0.012	18.270	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.827	-0.918	19.438	0.178	0.178	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.874	0.940	19.198	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.006	0.002	19.998	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.018	-0.021	14.922	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.847	0.927	15.092	-0.452	-0.452	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.032	-0.029	16.290	0.059	0.059	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.009	0.013	15.510	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.027	-0.031	11.003	0.021	0.021	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.002	0.019	12.610	0.077	0.077	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.048	0.003	9.223	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.071	-0.025	8.907	0.233	0.233	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.029	0.015	7.336	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.808	0.896	2.490	-5.165	-3.101	1.758	-1.426	-2.396	0.017
152	A	152	ILE	0	0.069	0.023	3.093	-2.986	-1.973	0.150	-0.402	-0.760	0.001
153	A	153	GLY	0	0.036	0.026	2.242	-13.133	-10.284	1.700	-2.415	-2.134	-0.033
154	A	154	LYS	1	0.759	0.865	3.274	5.274	5.873	0.037	-0.153	-0.482	0.000
155	A	155	VAL	0	0.009	0.003	6.060	0.319	0.319	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.022	-0.010	6.014	0.214	0.214	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.030	0.030	11.876	0.026	0.026	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.002	0.011	15.396	0.060	0.060	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.000	0.012	18.250	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.011	-0.020	21.506	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.004	0.017	24.709	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.064	-0.005	22.785	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.054	-0.023	21.129	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.879	0.921	25.365	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.026	0.030	26.661	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.030	0.025	23.096	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.014	0.013	27.650	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.016	-0.030	29.764	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.018	0.003	28.560	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.076	0.038	30.514	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.027	-0.013	25.125	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.079	-0.046	27.994	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.879	0.954	29.396	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.873	-0.945	32.964	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.063	-0.043	29.808	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.007	0.026	29.920	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.030	-0.008	23.871	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.785	-0.904	24.915	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.057	-0.030	18.731	0.019	0.019	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.047	0.034	18.464	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.020	-0.018	13.708	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.025	-0.003	13.004	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.024	-0.005	10.939	-0.056	-0.056	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.039	-0.009	6.697	0.201	0.201	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.077	0.039	6.962	-0.610	-0.610	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.041	-0.008	7.268	0.114	0.114	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.023	0.017	9.159	0.098	0.098	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.035	0.026	11.788	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.002	0.010	14.414	0.092	0.092	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.048	0.005	16.291	0.038	0.038	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.079	-0.031	17.953	0.055	0.055	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.849	0.926	15.212	0.063	0.063	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.019	-0.028	12.141	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.879	-0.934	8.560	0.829	0.829	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.016	0.008	9.939	-0.149	-0.149	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.046	-0.027	5.747	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.961	0.967	11.904	0.091	0.091	0.000	0.000	0.000	0.000
198	A	198	DGL	-1	-0.898	-0.966	14.580	-0.410	-0.410	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.030	0.025	16.582	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.044	-0.015	10.659	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.883	-0.951	12.734	-0.564	-0.564	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.047	-0.033	6.008	-0.149	-0.149	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.011	0.019	8.712	-0.437	-0.437	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.870	0.895	10.293	0.407	0.407	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.002	-0.004	8.926	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.003	0.005	3.864	-0.648	-0.469	0.000	-0.029	-0.150	0.000
207	A	207	LEU	0	0.029	0.038	7.326	-0.137	-0.137	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.022	0.009	10.112	0.100	0.100	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.713	-0.835	5.458	-3.006	-3.006	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.036	-0.034	8.020	0.105	0.105	0.000	0.000	0.000	0.000
211	A	211	TYR	0	0.015	0.006	9.171	0.277	0.277	0.000	0.000	0.000	0.000
212	A	212	HIS	0	-0.012	-0.020	10.477	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.008	-0.002	7.610	0.175	0.175	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.009	-0.010	10.073	0.233	0.233	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.027	0.009	13.013	0.127	0.127	0.000	0.000	0.000	0.000
216	A	216	ASN	0	0.000	-0.006	10.842	0.188	0.188	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.027	-0.011	13.248	0.107	0.107	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.010	0.027	14.918	0.074	0.074	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.729	-0.856	17.588	-0.301	-0.301	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.125	-0.046	15.625	0.127	0.127	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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