FMO DATABASE

FMODB ID: JL149

Calculation Name: 4LK5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LK5

Chain ID: A

ChEMBL ID:

UniProt ID: Q73WM1

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	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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2669789.814254
FMO2-HF: Nuclear repulsion	2584244.801502
FMO2-HF: Total energy	-85545.012753
FMO2-MP2: Total energy	-85796.147462

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:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
-10.865	-3.919	6.943	-3.246	-10.643	-0.023

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.009

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	11	PRO	0	0.005	0.013	3.109	-2.817	-0.599	0.110	-1.078	-1.250	-0.002
4	A	12	VAL	0	0.036	0.000	5.309	0.433	0.510	-0.001	-0.004	-0.072	0.000
5	A	13	ALA	0	-0.033	-0.018	7.809	0.009	0.009	0.000	0.000	0.000	0.000
6	A	14	GLY	0	0.016	0.009	11.476	0.047	0.047	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.043	-0.024	6.635	0.074	0.074	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.845	-0.891	7.832	-0.839	-0.839	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.016	-0.019	2.241	-0.180	-0.212	1.438	-0.258	-1.147	0.001
10	A	18	THR	0	-0.051	-0.023	5.470	-0.145	-0.145	0.000	0.000	0.000	0.000
11	A	19	LEU	0	0.015	0.005	6.634	0.046	0.046	0.000	0.000	0.000	0.000
12	A	20	SER	0	-0.028	-0.023	8.146	0.000	0.000	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.907	-0.935	11.921	-0.313	-0.313	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.035	0.026	12.623	0.045	0.045	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.026	-0.021	12.245	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.055	0.020	2.789	-0.740	-0.174	0.262	-0.125	-0.703	0.001
17	A	25	SER	0	-0.001	-0.019	7.865	0.116	0.116	0.000	0.000	0.000	0.000
18	A	26	VAL	0	-0.014	-0.001	5.433	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	27	THR	0	0.004	-0.005	8.063	0.137	0.137	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.010	0.010	10.697	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	29	ASN	0	-0.058	-0.052	12.308	0.109	0.109	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.889	0.934	14.366	0.264	0.264	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.053	0.028	17.205	0.029	0.029	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.916	-0.959	20.226	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.094	-0.042	19.892	0.016	0.016	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.027	-0.019	21.599	0.004	0.004	0.000	0.000	0.000	0.000
27	A	35	ASN	0	0.024	-0.005	16.577	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	36	SER	0	0.025	0.045	17.269	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.025	0.013	13.119	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	38	THR	0	0.035	0.004	14.342	0.026	0.026	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.077	0.032	12.953	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	40	PRO	0	0.023	0.007	10.494	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.003	0.015	8.785	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.008	-0.005	8.841	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	43	THR	0	-0.009	-0.029	7.323	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	44	GLY	0	0.021	0.018	4.793	-0.064	-0.023	-0.001	-0.002	-0.038	0.000
37	A	45	ILE	0	-0.027	-0.024	4.128	-0.750	-0.580	0.000	-0.038	-0.132	0.000
38	A	46	ALA	0	0.004	0.007	6.175	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.812	-0.904	2.794	-0.592	-0.137	0.561	-0.251	-0.765	-0.001
40	A	48	ALA	0	-0.032	-0.018	2.306	-2.586	-0.835	2.932	-1.932	-2.752	-0.007
41	A	49	MET	0	-0.019	-0.010	3.104	1.627	0.207	0.051	1.718	-0.349	-0.001
42	A	50	GLU	-1	-0.824	-0.893	5.852	0.131	0.131	0.000	0.000	0.000	0.000
43	A	51	TYR	0	-0.081	-0.052	2.604	-3.863	-0.837	1.592	-1.261	-3.357	-0.014
44	A	52	ALA	0	0.035	0.012	4.630	0.100	0.194	-0.001	-0.015	-0.078	0.000
45	A	53	ALA	0	-0.036	-0.022	6.245	0.112	0.112	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.133	-0.071	7.259	0.162	0.162	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.788	-0.873	6.391	-0.739	-0.739	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.041	-0.024	8.479	0.026	0.026	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.863	-0.950	10.363	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.052	0.001	7.226	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.761	0.874	10.441	0.355	0.355	0.000	0.000	0.000	0.000
52	A	60	VAL	0	-0.042	-0.008	12.841	0.040	0.040	0.000	0.000	0.000	0.000
53	A	61	VAL	0	0.020	0.012	8.980	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.839	0.913	10.587	0.391	0.391	0.000	0.000	0.000	0.000
55	A	63	ILE	0	0.016	0.011	9.722	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.059	0.015	12.025	0.061	0.061	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.011	0.014	13.237	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.008	0.021	15.578	0.021	0.021	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.008	-0.002	17.175	0.020	0.020	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.952	0.959	21.013	0.141	0.141	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.057	0.020	21.225	0.017	0.017	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.035	0.032	15.379	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	71	SER	0	0.010	-0.034	16.930	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.024	-0.013	19.001	0.013	0.013	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.015	0.030	19.923	0.018	0.018	0.000	0.000	0.000	0.000
66	A	74	ALA	0	0.027	0.008	18.362	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.012	-0.012	18.728	0.006	0.006	0.000	0.000	0.000	0.000
68	A	76	ILE	0	-0.029	0.000	20.378	0.011	0.011	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.026	-0.012	23.171	0.007	0.007	0.000	0.000	0.000	0.000
70	A	88	PRO	0	0.018	-0.006	19.911	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	89	PRO	0	-0.004	-0.006	20.684	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.750	-0.849	21.658	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.902	-0.957	16.736	0.062	0.062	0.000	0.000	0.000	0.000
74	A	92	ILE	0	-0.026	-0.016	16.315	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	93	ILE	0	0.009	0.017	16.584	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	94	LEU	0	-0.017	-0.001	16.670	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.757	-0.857	10.430	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	96	ILE	0	-0.017	-0.007	12.625	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	97	ASN	0	0.002	-0.024	14.790	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	98	ARG	1	0.693	0.831	6.590	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	99	LEU	0	-0.003	-0.007	9.265	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.012	-0.010	11.430	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	101	ARG	1	0.810	0.873	14.462	0.028	0.028	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.005	0.015	9.460	0.004	0.004	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.012	-0.004	10.799	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.003	0.002	13.030	0.010	0.010	0.000	0.000	0.000	0.000
87	A	105	ALA	0	-0.003	-0.004	14.116	0.017	0.017	0.000	0.000	0.000	0.000
88	A	106	LEU	0	-0.001	0.013	9.544	0.016	0.016	0.000	0.000	0.000	0.000
89	A	107	PRO	0	-0.034	-0.005	11.992	0.006	0.006	0.000	0.000	0.000	0.000
90	A	108	HIS	0	-0.001	-0.011	10.778	0.035	0.035	0.000	0.000	0.000	0.000
91	A	109	PRO	0	-0.037	-0.027	14.343	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	110	VAL	0	0.009	0.011	12.091	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.022	-0.018	14.206	0.034	0.034	0.000	0.000	0.000	0.000
94	A	112	ALA	0	0.034	0.014	14.831	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	113	VAL	0	-0.052	-0.026	16.162	0.026	0.026	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.020	-0.015	17.980	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.075	0.023	19.288	0.022	0.022	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.015	-0.001	22.077	0.015	0.015	0.000	0.000	0.000	0.000
99	A	117	PRO	0	-0.083	-0.037	23.252	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	118	ALA	0	0.037	0.019	21.095	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.019	-0.020	22.026	0.016	0.016	0.000	0.000	0.000	0.000
102	A	120	GLY	0	0.028	0.016	21.707	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.041	0.003	16.735	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.011	0.016	17.606	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	123	VAL	0	-0.023	-0.014	18.537	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	124	SER	0	-0.012	-0.021	18.722	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	125	ILE	0	-0.009	-0.001	13.218	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.000	0.002	16.274	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.026	-0.027	18.073	0.002	0.002	0.000	0.000	0.000	0.000
110	A	128	ALA	0	0.012	0.020	16.289	0.014	0.014	0.000	0.000	0.000	0.000
111	A	129	CYS	0	-0.096	-0.036	15.154	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.767	-0.865	16.879	-0.186	-0.186	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.052	-0.028	18.442	0.018	0.018	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.016	0.014	18.652	-0.021	-0.021	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.003	0.002	20.149	0.018	0.018	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.008	-0.003	21.434	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	135	SER	0	0.026	0.018	24.046	0.011	0.011	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.885	-0.958	25.892	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.070	-0.038	25.801	0.014	0.014	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.073	-0.010	24.857	0.002	0.002	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.004	-0.024	26.346	0.011	0.011	0.000	0.000	0.000	0.000
122	A	140	PHE	0	0.034	0.017	22.436	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	141	MET	0	-0.020	-0.008	26.017	0.011	0.011	0.000	0.000	0.000	0.000
124	A	142	LEU	0	0.027	0.014	25.195	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.016	-0.034	26.586	0.007	0.007	0.000	0.000	0.000	0.000
126	A	144	PHE	0	0.022	0.035	22.260	0.003	0.003	0.000	0.000	0.000	0.000
127	A	145	THR	0	0.050	0.021	27.528	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	LYS	1	0.874	0.945	30.842	0.079	0.079	0.000	0.000	0.000	0.000
129	A	147	ILE	0	-0.024	-0.007	25.882	0.000	0.000	0.000	0.000	0.000	0.000
130	A	148	GLY	0	0.052	0.028	30.123	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	LEU	0	-0.060	-0.017	25.074	0.003	0.003	0.000	0.000	0.000	0.000
132	A	150	MET	0	-0.058	-0.020	26.522	0.002	0.002	0.000	0.000	0.000	0.000
133	A	151	PRO	0	-0.037	-0.041	25.249	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	152	ASP	-1	-0.779	-0.868	20.049	-0.082	-0.082	0.000	0.000	0.000	0.000
135	A	153	GLY	0	0.034	0.011	18.511	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.055	0.003	19.160	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.014	0.006	21.715	0.003	0.003	0.000	0.000	0.000	0.000
138	A	156	SER	0	-0.080	-0.079	23.738	0.004	0.004	0.000	0.000	0.000	0.000
139	A	157	ALA	0	-0.070	-0.032	25.004	0.007	0.007	0.000	0.000	0.000	0.000
140	A	158	LEU	0	0.006	0.001	19.755	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	VAL	0	0.023	0.018	24.372	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	160	ALA	0	-0.052	-0.034	26.933	0.003	0.003	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.017	-0.010	26.478	0.004	0.004	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.001	0.024	25.928	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.018	-0.008	28.035	0.002	0.002	0.000	0.000	0.000	0.000
146	A	164	GLY	0	0.023	0.019	31.238	0.005	0.005	0.000	0.000	0.000	0.000
147	A	165	ARG	1	0.971	0.964	33.252	0.038	0.038	0.000	0.000	0.000	0.000
148	A	166	ILE	0	-0.018	-0.016	34.566	0.000	0.000	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.980	1.021	33.028	0.071	0.071	0.000	0.000	0.000	0.000
150	A	168	ALA	0	0.052	0.029	30.415	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	169	MET	0	-0.057	-0.036	31.741	0.000	0.000	0.000	0.000	0.000	0.000
152	A	170	GLN	0	-0.033	-0.009	34.312	0.002	0.002	0.000	0.000	0.000	0.000
153	A	171	MET	0	-0.002	-0.002	28.060	0.000	0.000	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.021	0.012	30.191	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.033	-0.015	31.138	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.036	-0.011	34.569	0.003	0.003	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.008	0.026	30.815	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.917	-0.961	32.386	-0.066	-0.066	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.851	0.920	30.638	0.089	0.089	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.055	0.043	29.758	0.000	0.000	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.027	0.009	29.720	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	180	ALA	0	0.054	0.020	27.756	0.003	0.003	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.017	0.006	29.161	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	GLU	-1	-0.870	-0.928	32.353	-0.072	-0.072	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.017	-0.004	28.082	0.003	0.003	0.000	0.000	0.000	0.000
166	A	184	LEU	0	0.014	0.011	28.773	0.000	0.000	0.000	0.000	0.000	0.000
167	A	185	ALA	0	-0.038	-0.015	30.479	0.003	0.003	0.000	0.000	0.000	0.000
168	A	186	TRP	0	-0.113	-0.103	31.370	0.005	0.005	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.007	0.010	30.270	0.004	0.004	0.000	0.000	0.000	0.000
170	A	188	LEU	0	-0.042	-0.019	25.900	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.010	-0.006	24.122	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	190	THR	0	0.000	0.007	23.485	0.004	0.004	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.020	-0.016	25.314	0.008	0.008	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.020	-0.008	25.847	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	193	TYR	0	-0.003	-0.001	24.180	0.003	0.003	0.000	0.000	0.000	0.000
176	A	194	PRO	0	0.054	0.028	28.595	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	195	ALA	0	-0.041	-0.021	28.285	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.949	-0.968	28.110	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	197	GLU	-1	-0.907	-0.960	28.919	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	198	PHE	0	-0.029	-0.018	21.019	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.859	-0.945	21.049	-0.209	-0.209	0.000	0.000	0.000	0.000
182	A	200	ALA	0	0.002	0.012	22.373	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.801	-0.885	24.701	-0.138	-0.138	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.004	-0.006	18.988	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.812	-0.888	19.196	-0.278	-0.278	0.000	0.000	0.000	0.000
186	A	204	LYS	1	0.757	0.863	20.955	0.137	0.137	0.000	0.000	0.000	0.000
187	A	205	VAL	0	-0.031	-0.006	20.743	0.006	0.006	0.000	0.000	0.000	0.000
188	A	206	ILE	0	0.015	0.004	15.426	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	207	ALA	0	0.020	0.011	18.989	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.919	0.968	21.027	0.134	0.134	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.038	-0.023	17.989	0.011	0.011	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.012	-0.001	15.910	0.005	0.005	0.000	0.000	0.000	0.000
193	A	211	SER	0	-0.064	-0.036	18.944	0.010	0.010	0.000	0.000	0.000	0.000
194	A	212	GLY	0	0.005	0.012	21.620	0.017	0.017	0.000	0.000	0.000	0.000
195	A	213	PRO	0	-0.026	-0.015	21.775	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	214	ALA	0	0.104	0.051	17.669	0.008	0.008	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.019	0.001	19.430	0.002	0.002	0.000	0.000	0.000	0.000
198	A	216	ALA	0	-0.012	-0.014	20.999	0.012	0.012	0.000	0.000	0.000	0.000
199	A	217	PHE	0	0.007	0.010	19.751	0.009	0.009	0.000	0.000	0.000	0.000
200	A	218	ALA	0	0.077	0.052	17.776	0.002	0.002	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.863	0.928	18.952	0.082	0.082	0.000	0.000	0.000	0.000
202	A	220	THR	0	-0.030	-0.023	22.264	0.010	0.010	0.000	0.000	0.000	0.000
203	A	221	LYS	1	0.789	0.903	15.624	0.212	0.212	0.000	0.000	0.000	0.000
204	A	222	LEU	0	0.006	0.003	17.271	0.009	0.009	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.028	-0.012	20.956	0.010	0.010	0.000	0.000	0.000	0.000
206	A	224	ILE	0	0.021	0.005	23.689	0.008	0.008	0.000	0.000	0.000	0.000
207	A	225	ASN	0	0.020	0.017	18.871	0.009	0.009	0.000	0.000	0.000	0.000
208	A	226	ALA	0	-0.025	-0.014	22.953	0.007	0.007	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.058	-0.024	24.965	0.008	0.008	0.000	0.000	0.000	0.000
210	A	228	THR	0	-0.083	-0.059	25.791	0.002	0.002	0.000	0.000	0.000	0.000
211	A	229	LEU	0	0.007	0.011	21.174	0.000	0.000	0.000	0.000	0.000	0.000
212	A	230	THR	0	-0.007	-0.001	24.121	0.002	0.002	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.799	-0.883	26.431	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.014	0.014	18.960	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.799	-0.879	20.151	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	234	PRO	0	0.024	0.006	22.595	0.005	0.005	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.032	-0.008	24.240	0.003	0.003	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.012	-0.004	18.271	0.000	0.000	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.058	-0.011	22.022	0.003	0.003	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.863	0.892	24.490	0.030	0.030	0.000	0.000	0.000	0.000
221	A	239	GLU	-1	-0.750	-0.853	22.537	-0.075	-0.075	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.028	-0.007	21.391	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	ASP	-1	-0.906	-0.962	23.849	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	GLY	0	-0.019	-0.016	27.517	0.002	0.002	0.000	0.000	0.000	0.000
225	A	243	GLN	0	0.063	-0.008	23.414	0.008	0.008	0.000	0.000	0.000	0.000
226	A	244	SER	0	-0.045	-0.025	25.437	0.001	0.001	0.000	0.000	0.000	0.000
227	A	245	VAL	0	-0.003	-0.007	26.371	0.003	0.003	0.000	0.000	0.000	0.000
228	A	246	LEU	0	-0.015	0.017	28.494	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	LEU	0	0.002	-0.009	22.987	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	248	LYS	1	0.696	0.842	26.226	0.002	0.002	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.017	-0.016	30.017	0.005	0.005	0.000	0.000	0.000	0.000
232	A	250	PRO	0	-0.019	-0.017	32.601	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	251	ASP	-1	-0.873	-0.940	34.108	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	252	PHE	0	0.008	0.011	25.652	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.016	0.000	30.768	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.905	-0.953	32.550	-0.032	-0.032	0.000	0.000	0.000	0.000
237	A	255	GLY	0	-0.029	-0.010	31.931	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.028	-0.021	28.707	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	257	THR	0	-0.081	-0.037	30.236	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	258	ALA	0	-0.117	-0.051	32.550	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)