FMO DATABASE

FMODB ID: 7297K

Calculation Name: 5LPH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LPH

Chain ID: A

ChEMBL ID:

UniProt ID: O60308

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	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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3273414.383557
FMO2-HF: Nuclear repulsion	3171114.654493
FMO2-HF: Total energy	-102299.729065
FMO2-MP2: Total energy	-102597.339103

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:414:LEU)

Summations of interaction energy for fragment #1(A:414: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.
-5.49	-2.05	1.253	-1.843	-2.851	-0.007

Interaction energy analysis for fragmet #1(A:414:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.030

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	416	GLU	-1	-0.914	-0.943	3.752	-2.946	-1.336	0.000	-0.739	-0.872	0.002
4	A	417	PRO	0	-0.013	-0.020	6.398	0.557	0.557	0.000	0.000	0.000	0.000
5	A	418	GLU	-1	-0.813	-0.874	8.534	0.251	0.251	0.000	0.000	0.000	0.000
6	A	419	PRO	0	0.047	0.019	11.389	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	420	LEU	0	0.003	0.002	14.729	0.051	0.051	0.000	0.000	0.000	0.000
8	A	421	THR	0	-0.004	-0.011	17.377	0.005	0.005	0.000	0.000	0.000	0.000
9	A	422	GLU	-1	-0.734	-0.853	20.167	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	423	LYS	1	0.930	0.953	23.682	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	424	ALA	0	-0.005	-0.008	20.093	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	425	LEU	0	0.042	0.038	20.883	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	426	ARG	1	0.856	0.899	22.812	0.042	0.042	0.000	0.000	0.000	0.000
14	A	427	GLU	-1	-0.935	-0.938	23.260	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	428	ALA	0	-0.016	-0.022	21.486	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	429	SER	0	0.022	0.017	23.244	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	430	SER	0	-0.002	0.005	25.213	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	431	ALA	0	-0.002	-0.021	21.674	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	432	ILE	0	0.014	0.010	19.880	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	433	ASP	-1	-0.888	-0.929	21.695	-0.133	-0.133	0.000	0.000	0.000	0.000
21	A	434	VAL	0	-0.077	-0.027	23.876	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	435	LEU	0	-0.105	-0.084	18.852	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	436	GLY	0	0.040	0.038	18.448	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	437	GLU	-1	-0.911	-0.975	16.499	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	438	THR	0	0.009	0.004	11.305	0.037	0.037	0.000	0.000	0.000	0.000
26	A	439	LEU	0	0.042	0.029	12.741	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	440	VAL	0	-0.014	-0.014	14.072	0.032	0.032	0.000	0.000	0.000	0.000
28	A	441	ALA	0	0.022	0.004	13.111	0.047	0.047	0.000	0.000	0.000	0.000
29	A	442	GLU	-1	-0.889	-0.946	8.667	-0.703	-0.703	0.000	0.000	0.000	0.000
30	A	443	ALA	0	-0.026	-0.012	11.118	0.089	0.089	0.000	0.000	0.000	0.000
31	A	444	TYR	0	-0.136	-0.116	13.926	0.057	0.057	0.000	0.000	0.000	0.000
32	A	445	CYS	0	-0.086	0.010	9.896	0.055	0.055	0.000	0.000	0.000	0.000
33	A	446	LYS	1	0.901	0.910	11.456	-0.260	-0.260	0.000	0.000	0.000	0.000
34	A	447	THR	0	0.000	0.011	5.372	0.153	0.153	0.000	0.000	0.000	0.000
35	A	448	TRP	0	0.002	-0.009	8.855	-0.160	-0.160	0.000	0.000	0.000	0.000
36	A	449	SER	0	0.049	0.018	5.206	-0.103	-0.103	0.000	0.000	0.000	0.000
37	A	450	TYR	0	0.013	-0.021	2.610	-1.937	-0.107	1.253	-1.104	-1.979	-0.009
38	A	451	ARG	1	0.756	0.856	7.636	-0.164	-0.164	0.000	0.000	0.000	0.000
39	A	452	GLU	-1	-0.958	-1.004	10.402	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	453	ASP	-1	-0.888	-0.945	7.899	-0.580	-0.580	0.000	0.000	0.000	0.000
41	A	454	ALA	0	0.070	0.046	9.920	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	455	LEU	0	-0.069	-0.038	12.219	0.021	0.021	0.000	0.000	0.000	0.000
43	A	456	LEU	0	-0.018	-0.021	12.127	0.019	0.019	0.000	0.000	0.000	0.000
44	A	457	ALA	0	0.047	0.028	12.151	0.015	0.015	0.000	0.000	0.000	0.000
45	A	458	LEU	0	-0.007	-0.007	14.187	0.018	0.018	0.000	0.000	0.000	0.000
46	A	459	SER	0	-0.029	-0.027	17.273	0.025	0.025	0.000	0.000	0.000	0.000
47	A	460	LYS	1	0.852	0.916	15.251	0.263	0.263	0.000	0.000	0.000	0.000
48	A	461	LYS	1	0.980	1.009	18.179	0.237	0.237	0.000	0.000	0.000	0.000
49	A	462	LEU	0	-0.017	-0.017	19.862	0.015	0.015	0.000	0.000	0.000	0.000
50	A	463	MET	0	-0.013	-0.020	22.419	0.015	0.015	0.000	0.000	0.000	0.000
51	A	464	GLU	-1	-0.884	-0.928	19.459	-0.211	-0.211	0.000	0.000	0.000	0.000
52	A	465	MET	0	-0.027	0.021	23.769	0.003	0.003	0.000	0.000	0.000	0.000
53	A	466	PRO	0	0.037	0.018	26.209	0.011	0.011	0.000	0.000	0.000	0.000
54	A	467	VAL	0	0.012	-0.014	29.435	0.002	0.002	0.000	0.000	0.000	0.000
55	A	468	GLY	0	-0.014	0.005	32.796	0.004	0.004	0.000	0.000	0.000	0.000
56	A	469	THR	0	-0.037	-0.021	29.114	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	470	PRO	0	0.060	0.037	32.080	0.006	0.006	0.000	0.000	0.000	0.000
58	A	471	LYS	1	0.952	0.960	32.715	0.056	0.056	0.000	0.000	0.000	0.000
59	A	472	GLU	-1	-0.798	-0.885	33.243	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	473	ASP	-1	-0.812	-0.897	29.113	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	474	LEU	0	-0.028	-0.005	28.581	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	475	LYS	1	0.825	0.895	28.958	0.059	0.059	0.000	0.000	0.000	0.000
63	A	476	ASN	0	0.015	0.010	28.291	0.006	0.006	0.000	0.000	0.000	0.000
64	A	477	THR	0	0.027	-0.001	23.465	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	478	LEU	0	-0.031	0.009	24.637	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	479	ARG	1	0.880	0.918	26.294	0.059	0.059	0.000	0.000	0.000	0.000
67	A	480	ALA	0	0.039	0.035	23.111	0.006	0.006	0.000	0.000	0.000	0.000
68	A	481	SER	0	0.025	-0.013	21.564	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	482	VAL	0	-0.045	-0.024	22.325	0.007	0.007	0.000	0.000	0.000	0.000
70	A	483	PHE	0	-0.048	-0.012	21.682	0.012	0.012	0.000	0.000	0.000	0.000
71	A	484	LEU	0	0.038	0.015	17.478	0.013	0.013	0.000	0.000	0.000	0.000
72	A	485	VAL	0	0.009	0.003	20.195	0.012	0.012	0.000	0.000	0.000	0.000
73	A	486	ARG	1	0.871	0.922	21.794	0.028	0.028	0.000	0.000	0.000	0.000
74	A	487	ARG	1	0.874	0.953	18.356	0.032	0.032	0.000	0.000	0.000	0.000
75	A	488	ALA	0	0.048	0.031	18.107	0.017	0.017	0.000	0.000	0.000	0.000
76	A	489	ILE	0	0.017	0.016	19.534	0.015	0.015	0.000	0.000	0.000	0.000
77	A	490	LYS	1	0.890	0.937	22.390	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	491	ASP	-1	-0.778	-0.844	16.314	0.102	0.102	0.000	0.000	0.000	0.000
79	A	492	ILE	0	0.020	0.002	16.391	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	493	VAL	0	-0.006	0.010	13.541	0.018	0.018	0.000	0.000	0.000	0.000
81	A	494	THR	0	0.002	-0.012	16.746	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	495	SER	0	0.021	0.007	13.756	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	496	VAL	0	0.040	0.041	13.110	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	497	PHE	0	0.006	0.003	15.708	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	498	GLN	0	-0.003	-0.007	18.587	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	499	ALA	0	0.035	0.027	15.816	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	500	SER	0	-0.042	-0.030	17.831	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	501	LEU	0	0.004	0.003	19.947	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	502	LYS	1	0.966	0.987	18.657	0.084	0.084	0.000	0.000	0.000	0.000
90	A	503	LEU	0	-0.011	0.002	18.544	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	504	LEU	0	-0.009	-0.002	21.558	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	505	LYS	1	0.829	0.889	24.825	0.030	0.030	0.000	0.000	0.000	0.000
93	A	506	MET	0	-0.045	0.015	22.063	0.002	0.002	0.000	0.000	0.000	0.000
94	A	507	ILE	0	0.015	-0.009	23.238	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	508	ILE	0	-0.013	-0.020	26.854	0.001	0.001	0.000	0.000	0.000	0.000
96	A	509	THR	0	-0.011	-0.005	29.401	0.002	0.002	0.000	0.000	0.000	0.000
97	A	510	GLN	0	-0.033	-0.021	26.306	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	511	TYR	0	-0.013	-0.019	26.267	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	512	ILE	0	0.007	0.003	28.928	0.000	0.000	0.000	0.000	0.000	0.000
100	A	513	PRO	0	0.001	0.006	31.828	0.001	0.001	0.000	0.000	0.000	0.000
101	A	514	LYS	1	0.824	0.933	27.543	0.109	0.109	0.000	0.000	0.000	0.000
102	A	515	HIS	0	0.002	0.005	28.258	0.005	0.005	0.000	0.000	0.000	0.000
103	A	516	LYS	1	0.912	0.963	33.752	0.058	0.058	0.000	0.000	0.000	0.000
104	A	517	LEU	0	0.001	0.002	31.881	0.002	0.002	0.000	0.000	0.000	0.000
105	A	518	SER	0	-0.015	-0.015	35.970	0.004	0.004	0.000	0.000	0.000	0.000
106	A	519	LYS	1	1.015	0.978	36.811	0.029	0.029	0.000	0.000	0.000	0.000
107	A	520	LEU	0	0.058	0.034	37.922	0.002	0.002	0.000	0.000	0.000	0.000
108	A	521	GLU	-1	-0.814	-0.882	32.881	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	522	THR	0	0.009	0.007	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	523	ALA	0	0.037	0.014	33.785	0.001	0.001	0.000	0.000	0.000	0.000
111	A	524	HIS	0	0.047	0.038	29.231	0.005	0.005	0.000	0.000	0.000	0.000
112	A	525	CYS	0	-0.047	-0.031	29.436	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	526	VAL	0	0.027	0.031	30.166	0.003	0.003	0.000	0.000	0.000	0.000
114	A	527	GLU	-1	-0.907	-0.958	32.581	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	528	ARG	1	0.895	0.953	29.172	0.032	0.032	0.000	0.000	0.000	0.000
116	A	529	THR	0	0.011	-0.008	26.550	0.004	0.004	0.000	0.000	0.000	0.000
117	A	530	ILE	0	0.031	0.029	28.963	0.006	0.006	0.000	0.000	0.000	0.000
118	A	531	PRO	0	0.024	0.013	31.607	0.005	0.005	0.000	0.000	0.000	0.000
119	A	532	VAL	0	-0.037	-0.019	26.299	0.005	0.005	0.000	0.000	0.000	0.000
120	A	533	LEU	0	0.027	0.025	26.517	0.007	0.007	0.000	0.000	0.000	0.000
121	A	534	LEU	0	0.040	0.014	28.961	0.005	0.005	0.000	0.000	0.000	0.000
122	A	535	THR	0	-0.072	-0.030	29.217	0.006	0.006	0.000	0.000	0.000	0.000
123	A	536	ARG	1	0.815	0.902	21.974	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	537	THR	0	-0.044	-0.029	28.589	0.004	0.004	0.000	0.000	0.000	0.000
125	A	538	GLY	0	-0.001	-0.001	31.543	0.000	0.000	0.000	0.000	0.000	0.000
126	A	539	ASP	-1	-0.813	-0.890	25.877	0.078	0.078	0.000	0.000	0.000	0.000
127	A	540	SER	0	0.061	0.024	28.204	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	541	SER	0	-0.034	-0.008	25.227	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	542	ALA	0	0.048	0.009	28.015	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	543	ARG	1	0.999	0.994	24.325	-0.078	-0.078	0.000	0.000	0.000	0.000
131	A	544	LEU	0	-0.012	0.011	23.038	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	545	ARG	1	0.894	0.947	26.450	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	546	VAL	0	0.013	0.009	30.047	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	547	THR	0	-0.024	-0.011	24.322	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	548	ALA	0	0.011	0.005	27.722	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	549	ALA	0	-0.002	-0.005	28.700	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	550	ASN	0	0.011	-0.010	30.322	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	551	PHE	0	0.029	0.012	26.327	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	552	ILE	0	-0.003	0.002	30.030	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	553	GLN	0	0.028	0.017	32.736	0.000	0.000	0.000	0.000	0.000	0.000
141	A	554	GLU	-1	-0.807	-0.888	29.845	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	555	MET	0	-0.030	-0.014	30.372	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	556	ALA	0	-0.046	-0.026	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	557	LEU	0	-0.007	-0.003	36.586	0.000	0.000	0.000	0.000	0.000	0.000
145	A	558	PHE	0	-0.007	0.015	30.494	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	559	LYS	1	0.989	0.994	36.402	0.029	0.029	0.000	0.000	0.000	0.000
147	A	560	GLU	-1	-0.896	-0.955	36.100	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	561	VAL	0	0.000	-0.011	34.038	0.000	0.000	0.000	0.000	0.000	0.000
149	A	562	LYS	1	0.962	0.991	37.440	0.015	0.015	0.000	0.000	0.000	0.000
150	A	563	SER	0	-0.076	-0.053	40.495	0.001	0.001	0.000	0.000	0.000	0.000
151	A	564	LEU	0	-0.053	-0.024	37.608	0.000	0.000	0.000	0.000	0.000	0.000
152	A	565	GLN	0	-0.013	0.005	41.662	0.001	0.001	0.000	0.000	0.000	0.000
153	A	566	ILE	0	0.005	0.007	37.241	0.002	0.002	0.000	0.000	0.000	0.000
154	A	567	ILE	0	-0.002	-0.014	34.583	0.002	0.002	0.000	0.000	0.000	0.000
155	A	568	PRO	0	0.029	0.007	38.533	0.002	0.002	0.000	0.000	0.000	0.000
156	A	569	SER	0	0.054	0.027	41.746	0.002	0.002	0.000	0.000	0.000	0.000
157	A	570	TYR	0	-0.049	-0.032	36.774	0.002	0.002	0.000	0.000	0.000	0.000
158	A	571	LEU	0	-0.031	-0.012	37.528	0.003	0.003	0.000	0.000	0.000	0.000
159	A	572	VAL	0	0.012	0.032	40.823	0.002	0.002	0.000	0.000	0.000	0.000
160	A	573	GLN	0	-0.011	0.009	40.025	0.001	0.001	0.000	0.000	0.000	0.000
161	A	574	PRO	0	0.013	-0.005	43.195	0.002	0.002	0.000	0.000	0.000	0.000
162	A	575	LEU	0	-0.008	0.012	41.525	0.001	0.001	0.000	0.000	0.000	0.000
163	A	576	LYS	1	0.992	0.993	40.307	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	577	ALA	0	0.092	0.062	43.113	0.002	0.002	0.000	0.000	0.000	0.000
165	A	578	ASN	0	-0.002	-0.007	39.535	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	579	SER	0	-0.026	-0.014	38.996	0.003	0.003	0.000	0.000	0.000	0.000
167	A	580	SER	0	0.038	0.012	34.906	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	581	VAL	0	0.087	0.029	38.047	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	582	HIS	0	0.010	0.005	33.169	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	583	LEU	0	0.005	0.006	34.005	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	584	ALA	0	0.018	0.016	36.301	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	585	MET	0	0.043	0.023	39.361	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	586	SER	0	-0.061	-0.035	34.525	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	587	GLN	0	-0.061	-0.032	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	588	MET	0	0.006	0.011	39.082	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	589	GLY	0	-0.010	-0.001	39.865	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	590	LEU	0	-0.048	-0.037	34.830	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	591	LEU	0	0.011	0.023	39.281	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	592	ALA	0	0.013	0.004	42.628	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	593	ARG	1	0.834	0.903	36.032	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	594	LEU	0	0.041	0.019	37.810	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	595	LEU	0	-0.017	0.002	42.208	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	596	LYS	1	0.857	0.913	45.593	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	597	ASP	-1	-0.861	-0.911	41.080	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	598	LEU	0	-0.108	-0.069	41.239	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	599	GLY	0	0.047	0.039	45.452	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	600	THR	0	-0.027	-0.003	48.184	0.000	0.000	0.000	0.000	0.000	0.000
188	A	601	GLY	0	0.043	0.025	50.841	0.000	0.000	0.000	0.000	0.000	0.000
189	A	602	SER	0	-0.016	-0.017	48.639	0.000	0.000	0.000	0.000	0.000	0.000
190	A	603	SER	0	-0.039	-0.030	45.422	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	604	GLY	0	0.077	0.037	44.531	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	605	PHE	0	-0.056	-0.016	42.546	0.001	0.001	0.000	0.000	0.000	0.000
193	A	606	THR	0	0.020	-0.010	47.675	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	607	ILE	0	0.045	0.015	51.278	0.001	0.001	0.000	0.000	0.000	0.000
195	A	608	ASP	-1	-0.848	-0.891	53.398	0.001	0.001	0.000	0.000	0.000	0.000
196	A	609	ASN	0	0.022	-0.007	47.863	0.002	0.002	0.000	0.000	0.000	0.000
197	A	610	VAL	0	0.036	0.012	47.969	0.001	0.001	0.000	0.000	0.000	0.000
198	A	611	MET	0	0.016	0.038	49.787	0.002	0.002	0.000	0.000	0.000	0.000
199	A	612	LYS	1	0.979	1.004	50.516	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	613	PHE	0	-0.064	-0.038	43.827	0.002	0.002	0.000	0.000	0.000	0.000
201	A	614	SER	0	-0.025	-0.037	48.939	0.002	0.002	0.000	0.000	0.000	0.000
202	A	615	VAL	0	0.036	0.009	50.414	0.001	0.001	0.000	0.000	0.000	0.000
203	A	616	SER	0	-0.059	-0.022	49.480	0.001	0.001	0.000	0.000	0.000	0.000
204	A	617	ALA	0	-0.030	-0.012	47.615	0.001	0.001	0.000	0.000	0.000	0.000
205	A	618	LEU	0	-0.037	-0.018	49.111	0.002	0.002	0.000	0.000	0.000	0.000
206	A	619	GLU	-1	-0.902	-0.938	51.714	0.018	0.018	0.000	0.000	0.000	0.000
207	A	620	HIS	0	-0.030	-0.011	43.150	0.002	0.002	0.000	0.000	0.000	0.000
208	A	621	ARG	1	0.907	0.939	41.194	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	622	VAL	0	-0.046	-0.018	43.169	0.001	0.001	0.000	0.000	0.000	0.000
210	A	623	TYR	0	-0.025	-0.037	46.583	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	624	GLU	-1	-0.842	-0.934	43.069	0.029	0.029	0.000	0.000	0.000	0.000
212	A	625	VAL	0	-0.028	-0.023	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	626	ARG	1	0.867	0.935	46.180	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	627	GLU	-1	-0.851	-0.908	49.127	0.020	0.020	0.000	0.000	0.000	0.000
215	A	628	THR	0	-0.035	-0.039	44.924	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	629	ALA	0	0.010	0.009	48.191	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	630	VAL	0	0.011	0.013	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	631	ARG	1	0.917	0.957	45.831	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	632	ILE	0	-0.004	0.005	46.236	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	633	ILE	0	0.022	0.013	50.725	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	634	LEU	0	-0.003	0.002	54.182	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	635	ASP	-1	-0.844	-0.907	50.638	0.007	0.007	0.000	0.000	0.000	0.000
223	A	636	MET	0	-0.033	-0.008	52.309	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	637	TYR	0	-0.068	-0.058	54.743	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	638	ARG	1	0.896	0.934	54.263	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	639	GLN	0	-0.099	-0.030	53.555	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	640	HIS	0	0.014	-0.014	53.480	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	641	GLN	0	-0.016	0.004	58.812	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	642	ALA	0	0.060	0.027	61.793	0.001	0.001	0.000	0.000	0.000	0.000
230	A	643	SER	0	0.014	0.001	59.844	0.000	0.000	0.000	0.000	0.000	0.000
231	A	644	ILE	0	0.016	-0.002	56.920	0.000	0.000	0.000	0.000	0.000	0.000
232	A	645	LEU	0	-0.018	-0.015	59.503	0.001	0.001	0.000	0.000	0.000	0.000
233	A	646	GLU	-1	-0.954	-0.958	60.840	0.001	0.001	0.000	0.000	0.000	0.000
234	A	647	TYR	0	-0.077	-0.061	56.055	0.000	0.000	0.000	0.000	0.000	0.000
235	A	648	LEU	0	-0.074	-0.031	57.430	0.001	0.001	0.000	0.000	0.000	0.000
236	A	649	PRO	0	0.009	0.000	60.159	0.000	0.000	0.000	0.000	0.000	0.000
237	A	650	PRO	0	0.033	0.026	63.408	0.000	0.000	0.000	0.000	0.000	0.000
238	A	651	ASP	-1	-0.803	-0.882	66.679	0.008	0.008	0.000	0.000	0.000	0.000
239	A	652	ASP	-1	-0.791	-0.900	67.643	0.008	0.008	0.000	0.000	0.000	0.000
240	A	653	SER	0	-0.004	-0.032	68.332	0.000	0.000	0.000	0.000	0.000	0.000
241	A	654	ASN	0	-0.037	-0.022	69.253	0.001	0.001	0.000	0.000	0.000	0.000
242	A	655	THR	0	0.013	0.013	63.858	0.001	0.001	0.000	0.000	0.000	0.000
243	A	656	ARG	1	0.806	0.869	64.200	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	657	ARG	1	0.915	0.977	64.864	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	658	ASN	0	0.002	0.012	58.105	0.001	0.001	0.000	0.000	0.000	0.000
246	A	659	ILE	0	0.063	0.009	58.887	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	660	LEU	0	-0.007	0.001	54.116	0.000	0.000	0.000	0.000	0.000	0.000
248	A	661	TYR	0	0.074	0.022	57.212	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	662	LYS	1	0.852	0.927	60.396	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	663	THR	0	-0.037	-0.024	57.058	0.000	0.000	0.000	0.000	0.000	0.000
251	A	664	ILE	0	-0.020	-0.003	56.106	0.000	0.000	0.000	0.000	0.000	0.000
252	A	665	PHE	0	0.042	0.022	59.540	0.000	0.000	0.000	0.000	0.000	0.000
253	A	666	GLU	-1	-0.888	-0.922	62.710	0.011	0.011	0.000	0.000	0.000	0.000
254	A	667	GLY	0	-0.036	-0.019	60.182	0.000	0.000	0.000	0.000	0.000	0.000
255	A	668	PHE	0	0.009	-0.027	58.562	0.000	0.000	0.000	0.000	0.000	0.000
256	A	669	ALA	0	0.006	0.003	62.736	0.000	0.000	0.000	0.000	0.000	0.000
257	A	670	LYS	1	0.888	0.952	60.921	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	671	ILE	0	-0.076	-0.033	58.979	0.000	0.000	0.000	0.000	0.000	0.000
259	A	672	ASP	-1	-0.826	-0.859	62.948	0.004	0.004	0.000	0.000	0.000	0.000
260	A	673	GLY	0	-0.028	-0.014	66.434	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:414:LEU)