FMO DATABASE

FMODB ID: LZKM9

Calculation Name: 1W45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W45

Chain ID: A

ChEMBL ID:

UniProt ID: P13928

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	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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4746345.687632
FMO2-HF: Nuclear repulsion	4619093.11085
FMO2-HF: Total energy	-127252.576782
FMO2-MP2: Total energy	-127619.379782

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:8:ILE)

Summations of interaction energy for fragment #1(A:8:ILE)

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.
18.583	-41.281	96.319	-8.839	-27.614	-0.071

Interaction energy analysis for fragmet #1(A:8:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.026

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	10	GLN	0	0.019	-0.023	3.843	-1.042	1.700	-0.030	-1.314	-1.398	-0.001
4	A	11	GLU	-1	-0.848	-0.934	4.995	-1.260	-1.260	0.000	0.000	0.000	0.000
5	A	12	GLY	0	0.040	0.004	6.518	-0.350	-0.350	0.000	0.000	0.000	0.000
6	A	13	VAL	0	0.020	0.018	8.889	0.012	0.012	0.000	0.000	0.000	0.000
7	A	14	THR	0	0.002	0.006	9.933	0.039	0.039	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.044	-0.021	12.631	0.023	0.023	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.020	0.001	13.919	0.029	0.029	0.000	0.000	0.000	0.000
10	A	17	SER	0	0.070	0.033	9.931	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.062	-0.037	8.521	-0.167	-0.167	0.000	0.000	0.000	0.000
12	A	19	SER	0	-0.022	-0.022	10.074	0.153	0.153	0.000	0.000	0.000	0.000
13	A	20	HIS	0	-0.016	-0.001	11.013	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	21	PHE	0	0.011	0.000	9.143	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	22	ASN	0	0.032	0.022	11.653	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	23	PRO	0	0.027	0.015	9.929	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.822	-0.899	12.042	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	25	PRO	0	0.002	-0.007	15.361	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.737	-0.853	13.075	-0.341	-0.341	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.017	-0.002	13.390	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.930	-0.974	14.770	-0.137	-0.137	0.000	0.000	0.000	0.000
22	A	29	THR	0	-0.047	-0.017	17.541	0.019	0.019	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.026	0.010	12.723	0.010	0.010	0.000	0.000	0.000	0.000
24	A	31	TYR	0	0.054	0.047	17.370	0.025	0.025	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.896	0.933	19.769	0.162	0.162	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.061	-0.016	19.850	0.014	0.014	0.000	0.000	0.000	0.000
27	A	34	MET	0	0.047	0.022	16.699	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.853	0.939	22.125	0.143	0.143	0.000	0.000	0.000	0.000
29	A	36	GLY	0	-0.039	-0.013	24.628	0.007	0.007	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.001	-0.001	27.874	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	38	GLY	0	-0.016	-0.004	28.578	0.005	0.005	0.000	0.000	0.000	0.000
32	A	39	THR	0	0.050	0.025	22.421	0.001	0.001	0.000	0.000	0.000	0.000
33	A	40	ASN	0	-0.040	-0.016	23.337	0.000	0.000	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.823	-0.938	21.256	-0.221	-0.221	0.000	0.000	0.000	0.000
35	A	42	GLN	0	-0.032	-0.015	20.354	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	43	ALA	0	-0.001	0.016	20.010	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.007	0.003	15.724	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	45	ILE	0	-0.011	-0.007	15.571	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.914	-0.950	16.012	-0.288	-0.288	0.000	0.000	0.000	0.000
40	A	47	VAL	0	-0.042	-0.014	12.358	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.013	-0.007	10.565	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	49	THR	0	-0.062	-0.040	10.936	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.901	0.955	13.040	0.329	0.329	0.000	0.000	0.000	0.000
44	A	51	ARG	1	0.776	0.866	8.923	0.496	0.496	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.078	0.038	5.495	-0.268	-0.268	0.000	0.000	0.000	0.000
46	A	53	ASN	0	0.014	-0.028	2.076	-4.545	-5.737	9.631	-3.539	-4.901	-0.037
47	A	54	THR	0	-0.005	-0.024	1.664	0.401	-25.264	52.383	-16.863	-9.855	-0.016
48	A	55	GLN	0	0.035	0.004	2.288	19.318	0.036	0.330	19.729	-0.777	-0.003
49	A	56	ARG	1	0.792	0.879	5.414	2.084	2.084	0.000	0.000	0.000	0.000
50	A	57	GLN	0	-0.056	-0.038	1.978	0.767	0.037	4.789	-1.220	-2.839	-0.005
51	A	58	GLN	0	-0.056	-0.035	3.366	-0.029	0.313	0.007	-0.076	-0.273	0.000
52	A	59	ILE	0	-0.007	-0.002	6.794	0.115	0.115	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.018	0.022	8.131	0.112	0.112	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.914	0.953	6.481	0.203	0.203	0.000	0.000	0.000	0.000
55	A	62	SER	0	-0.017	-0.004	10.500	0.042	0.042	0.000	0.000	0.000	0.000
56	A	63	PHE	0	0.014	0.001	12.702	0.034	0.034	0.000	0.000	0.000	0.000
57	A	64	LYS	1	0.954	0.973	13.437	0.270	0.270	0.000	0.000	0.000	0.000
58	A	65	ALA	0	-0.062	-0.032	14.854	0.030	0.030	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.066	-0.030	16.019	0.036	0.036	0.000	0.000	0.000	0.000
60	A	67	PHE	0	-0.027	-0.014	17.583	0.018	0.018	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.024	0.000	18.987	0.006	0.006	0.000	0.000	0.000	0.000
62	A	69	LYS	1	0.914	0.946	18.515	0.178	0.178	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.863	-0.946	13.149	-0.436	-0.436	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.056	0.014	10.556	0.008	0.008	0.000	0.000	0.000	0.000
65	A	72	THR	0	0.056	0.026	10.457	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.942	-0.959	13.364	-0.271	-0.271	0.000	0.000	0.000	0.000
67	A	74	THR	0	-0.054	-0.031	16.731	0.042	0.042	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.014	-0.009	12.859	0.016	0.016	0.000	0.000	0.000	0.000
69	A	76	LYS	1	0.925	0.960	15.602	0.321	0.321	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.100	-0.035	18.386	0.031	0.031	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.939	-0.972	20.386	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.031	0.005	17.645	0.010	0.010	0.000	0.000	0.000	0.000
73	A	80	SER	0	0.059	0.017	21.632	0.010	0.010	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.027	-0.016	22.711	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.848	0.901	20.975	0.162	0.162	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.053	0.026	18.665	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.823	-0.903	17.804	-0.366	-0.366	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.946	0.966	16.504	0.215	0.215	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.043	-0.014	14.122	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	87	ILE	0	0.038	0.018	13.151	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.015	0.002	12.036	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	89	ALA	0	-0.046	-0.024	10.772	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	90	LEU	0	0.013	0.017	8.739	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.019	0.004	7.075	-0.440	-0.440	0.000	0.000	0.000	0.000
85	A	92	TYR	0	0.006	0.035	6.250	-0.210	-0.210	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.010	0.019	2.231	-1.069	-0.853	2.271	-0.905	-1.581	0.003
87	A	94	PRO	0	0.026	0.001	1.922	8.158	-8.346	26.938	-4.532	-5.901	-0.012
88	A	95	TYR	0	-0.009	0.007	4.385	-0.109	0.154	0.001	-0.107	-0.156	0.000
89	A	96	ARG	1	0.837	0.874	5.616	0.235	0.235	0.000	0.000	0.000	0.000
90	A	97	TYR	0	0.001	0.017	7.204	0.048	0.048	0.000	0.000	0.000	0.000
91	A	98	GLU	-1	-0.790	-0.907	8.818	-0.276	-0.276	0.000	0.000	0.000	0.000
92	A	99	ALA	0	0.019	0.018	10.693	0.032	0.032	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.951	0.996	11.765	0.377	0.377	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.920	-0.964	13.396	-0.279	-0.279	0.000	0.000	0.000	0.000
95	A	102	LEU	0	-0.039	-0.025	14.613	0.026	0.026	0.000	0.000	0.000	0.000
96	A	103	HIS	0	-0.003	0.021	16.337	0.010	0.010	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.887	-0.979	17.314	-0.236	-0.236	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.138	-0.075	19.374	0.012	0.012	0.000	0.000	0.000	0.000
99	A	106	MET	0	0.057	0.033	20.412	0.013	0.013	0.000	0.000	0.000	0.000
100	A	107	LYS	1	0.913	0.998	20.313	0.162	0.162	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.062	-0.027	23.306	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.026	-0.012	25.766	0.008	0.008	0.000	0.000	0.000	0.000
103	A	110	GLY	0	-0.028	-0.018	28.770	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	111	THR	0	0.079	0.031	24.955	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	LYS	1	0.829	0.914	22.154	0.156	0.156	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.823	-0.938	23.269	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	114	GLY	0	0.015	0.016	23.961	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.108	-0.054	18.312	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	116	ILE	0	0.070	0.036	19.237	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.027	0.015	20.277	0.011	0.011	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.771	-0.851	17.566	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.013	0.016	14.380	0.007	0.007	0.000	0.000	0.000	0.000
113	A	120	LEU	0	0.022	0.004	16.712	0.019	0.019	0.000	0.000	0.000	0.000
114	A	121	ALA	0	0.017	0.021	18.664	0.021	0.021	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.083	-0.062	16.728	0.010	0.010	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.779	0.881	11.599	0.159	0.159	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.029	0.023	13.263	0.005	0.005	0.000	0.000	0.000	0.000
118	A	125	LYS	1	0.921	1.001	15.018	-0.142	-0.142	0.000	0.000	0.000	0.000
119	A	126	ASN	0	-0.020	-0.039	12.761	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	127	GLN	0	0.043	0.039	9.739	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.052	0.023	11.132	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.953	0.975	13.334	-0.224	-0.224	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.951	-0.965	8.044	0.275	0.275	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.036	-0.011	9.588	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.000	-0.003	11.247	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.951	0.988	10.113	-0.137	-0.137	0.000	0.000	0.000	0.000
127	A	134	ALA	0	-0.050	-0.034	8.913	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	135	TYR	0	-0.063	-0.051	10.858	-0.046	-0.046	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.930	-0.956	14.099	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.961	-0.992	11.588	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	138	ASP	-1	-0.870	-0.889	10.739	-0.279	-0.279	0.000	0.000	0.000	0.000
132	A	139	TYR	0	-0.056	-0.041	13.609	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	140	GLY	0	-0.046	0.003	17.437	0.006	0.006	0.000	0.000	0.000	0.000
134	A	141	SER	0	-0.028	-0.019	19.947	0.010	0.010	0.000	0.000	0.000	0.000
135	A	142	SER	0	0.084	0.037	19.383	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	143	LEU	0	0.012	-0.004	16.105	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	144	GLU	-1	-0.929	-0.980	19.599	0.010	0.010	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.912	-0.961	22.436	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	146	ASP	-1	-0.806	-0.887	21.890	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.036	-0.027	20.805	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	148	GLN	0	-0.050	-0.016	24.383	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.043	-0.017	27.481	0.001	0.001	0.000	0.000	0.000	0.000
143	A	150	ASP	-1	-0.857	-0.903	26.100	-0.074	-0.074	0.000	0.000	0.000	0.000
144	A	151	THR	0	-0.084	-0.045	26.544	0.000	0.000	0.000	0.000	0.000	0.000
145	A	152	SER	0	0.023	0.000	29.218	0.004	0.004	0.000	0.000	0.000	0.000
146	A	153	GLY	0	-0.007	-0.006	32.173	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	TYR	0	-0.001	-0.024	33.025	0.003	0.003	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.009	0.009	27.173	0.004	0.004	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.863	-0.929	27.880	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	157	ARG	1	0.989	0.993	27.671	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	ILE	0	-0.008	-0.009	26.657	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.023	0.001	23.278	0.005	0.005	0.000	0.000	0.000	0.000
153	A	160	VAL	0	0.049	0.020	23.351	0.005	0.005	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.125	-0.055	24.295	0.012	0.012	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.041	-0.038	21.618	0.010	0.010	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.002	0.000	18.371	0.010	0.010	0.000	0.000	0.000	0.000
157	A	164	GLN	0	0.006	0.019	20.257	0.015	0.015	0.000	0.000	0.000	0.000
158	A	165	GLY	0	-0.061	-0.063	20.852	0.015	0.015	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.011	-0.031	21.456	0.002	0.002	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.977	1.018	18.634	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.931	-0.995	18.541	0.158	0.158	0.000	0.000	0.000	0.000
162	A	169	ASP	-1	-0.973	-0.978	20.506	0.150	0.150	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.009	0.021	22.454	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	171	SER	0	0.025	-0.005	24.683	0.010	0.010	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.107	-0.045	24.629	0.007	0.007	0.000	0.000	0.000	0.000
166	A	173	PHE	0	0.028	0.020	26.766	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.023	-0.015	30.140	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-0.811	-0.893	32.696	0.052	0.052	0.000	0.000	0.000	0.000
169	A	176	PRO	0	-0.028	-0.033	35.744	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.016	0.007	38.206	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.016	0.001	34.869	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.004	-0.015	35.328	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.011	-0.009	36.699	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	181	GLN	0	-0.068	-0.023	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.710	-0.845	34.875	0.037	0.037	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.017	0.012	37.971	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	184	GLN	0	0.014	0.011	39.218	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	185	ASP	-1	-0.906	-0.951	39.667	0.022	0.022	0.000	0.000	0.000	0.000
179	A	186	LEU	0	-0.049	-0.031	35.339	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	187	TYR	0	-0.038	-0.027	39.872	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	ALA	0	0.000	-0.001	43.003	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	189	ALA	0	-0.003	-0.006	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	GLY	0	-0.013	0.016	43.630	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	191	GLU	-1	-0.983	-0.984	45.044	0.005	0.005	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.828	0.923	45.783	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.023	-0.013	46.645	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	ARG	1	0.925	0.973	40.417	0.013	0.013	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.064	0.024	40.860	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	196	THR	0	-0.134	-0.060	41.139	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	ASP	-1	-0.783	-0.915	40.570	0.009	0.009	0.000	0.000	0.000	0.000
191	A	198	GLU	-1	-0.895	-0.946	36.309	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	199	MET	0	0.004	0.000	33.196	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	LYS	1	0.944	0.974	35.076	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	201	PHE	0	0.038	0.016	34.202	0.004	0.004	0.000	0.000	0.000	0.000
195	A	202	ILE	0	0.019	0.016	29.768	0.003	0.003	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.014	-0.015	30.354	0.004	0.004	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.013	0.014	30.880	0.006	0.006	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.013	-0.018	28.822	0.005	0.005	0.000	0.000	0.000	0.000
199	A	207	THR	0	-0.018	-0.019	25.987	0.007	0.007	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.790	0.902	28.104	-0.036	-0.036	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.043	0.009	25.276	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.099	0.037	23.316	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	211	THR	0	0.007	-0.007	25.387	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	212	HIS	0	-0.055	-0.044	27.658	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.007	-0.007	26.752	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	214	LEU	0	-0.026	-0.003	26.581	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.930	0.980	30.564	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	216	VAL	0	0.005	0.006	33.349	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	217	PHE	0	-0.009	-0.019	29.016	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.908	-0.943	34.687	0.035	0.035	0.000	0.000	0.000	0.000
211	A	219	GLU	-1	-0.884	-0.963	36.812	0.032	0.032	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.005	-0.008	37.803	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.942	-0.957	37.495	0.010	0.010	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.791	0.894	40.389	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.054	-0.019	42.157	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	224	ALA	0	0.013	0.011	42.733	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	ASN	0	-0.076	-0.032	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.931	0.973	41.429	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.057	0.035	36.414	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	ILE	0	0.014	-0.013	32.618	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.874	-0.959	32.463	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	ASP	-1	-0.903	-0.943	34.946	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	231	SER	0	-0.050	-0.033	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.002	0.010	32.951	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.957	0.981	35.532	0.019	0.019	0.000	0.000	0.000	0.000
226	A	234	SER	0	-0.113	-0.049	37.965	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.884	-0.950	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	236	THR	0	-0.080	-0.027	35.305	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	HIS	0	0.014	-0.004	36.790	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	238	GLY	0	0.028	0.011	34.621	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	SER	0	0.080	0.036	29.456	0.003	0.003	0.000	0.000	0.000	0.000
232	A	240	LEU	0	0.035	0.013	29.719	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.872	-0.936	31.100	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.943	-0.978	26.735	-0.063	-0.063	0.000	0.000	0.000	0.000
235	A	243	ALA	0	0.000	0.001	26.540	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.006	0.002	26.928	0.006	0.006	0.000	0.000	0.000	0.000
237	A	245	LEU	0	0.013	-0.005	28.861	0.005	0.005	0.000	0.000	0.000	0.000
238	A	246	THR	0	-0.077	-0.037	23.143	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.022	0.014	24.166	0.003	0.003	0.000	0.000	0.000	0.000
240	A	248	VAL	0	0.009	0.025	25.325	0.009	0.009	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.888	0.935	25.328	0.040	0.040	0.000	0.000	0.000	0.000
242	A	250	CYS	0	-0.072	-0.037	21.116	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	THR	0	-0.062	-0.027	22.107	0.016	0.016	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.049	-0.010	24.598	0.005	0.005	0.000	0.000	0.000	0.000
245	A	253	ASN	0	-0.024	-0.032	23.235	0.006	0.006	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.073	0.051	16.317	-0.014	-0.014	0.000	0.000	0.000	0.000
247	A	255	HIS	0	-0.022	-0.021	17.036	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.021	-0.018	20.386	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	257	TYR	0	0.088	0.039	19.838	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.039	0.012	15.876	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.010	0.007	20.324	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	260	GLU	-1	-0.841	-0.911	22.804	-0.054	-0.054	0.000	0.000	0.000	0.000
253	A	261	ARG	1	0.853	0.910	21.215	0.104	0.104	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.058	-0.025	18.334	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	263	TYR	0	0.002	0.001	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.012	-0.023	26.140	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	ALA	0	-0.058	-0.011	23.024	0.001	0.001	0.000	0.000	0.000	0.000
258	A	266	MET	0	-0.024	-0.009	23.526	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	267	LYS	1	0.948	1.003	27.223	0.069	0.069	0.000	0.000	0.000	0.000
260	A	268	GLY	0	-0.065	-0.025	30.403	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.019	0.001	32.760	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	270	GLY	0	-0.019	-0.002	31.299	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	271	THR	0	0.092	0.055	24.800	0.003	0.003	0.000	0.000	0.000	0.000
264	A	272	ARG	1	0.911	0.950	22.227	0.155	0.155	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.791	-0.916	21.599	-0.192	-0.192	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.062	-0.035	19.166	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	275	THR	0	0.010	0.016	18.162	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	276	LEU	0	0.034	0.029	18.531	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	277	ILE	0	-0.021	-0.017	14.520	-0.013	-0.013	0.000	0.000	0.000	0.000
270	A	278	ARG	1	0.848	0.910	13.824	0.173	0.173	0.000	0.000	0.000	0.000
271	A	279	ASN	0	-0.069	-0.037	13.297	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	280	ILE	0	0.018	0.012	13.959	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	VAL	0	0.000	0.019	9.273	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.032	-0.006	9.104	-0.111	-0.111	0.000	0.000	0.000	0.000
275	A	283	ARG	1	0.843	0.901	9.599	0.114	0.114	0.000	0.000	0.000	0.000
276	A	284	SER	0	-0.085	-0.054	9.099	0.054	0.054	0.000	0.000	0.000	0.000
277	A	285	GLU	-1	-0.861	-0.893	5.664	-2.324	-2.378	-0.001	-0.012	0.067	0.000
278	A	286	ILE	0	-0.021	0.012	8.793	0.234	0.234	0.000	0.000	0.000	0.000
279	A	287	ASP	-1	-0.771	-0.881	10.843	0.008	0.008	0.000	0.000	0.000	0.000
280	A	288	LEU	0	0.066	0.045	13.877	0.018	0.018	0.000	0.000	0.000	0.000
281	A	289	ASN	0	-0.004	-0.022	15.617	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.019	-0.006	17.614	0.012	0.012	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.022	0.021	16.210	0.004	0.004	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.880	0.960	18.376	0.152	0.152	0.000	0.000	0.000	0.000
285	A	293	CYS	0	-0.052	-0.024	21.701	0.007	0.007	0.000	0.000	0.000	0.000
286	A	294	HIS	0	0.007	-0.015	22.462	0.011	0.011	0.000	0.000	0.000	0.000
287	A	295	PHE	0	0.003	0.006	23.484	0.002	0.002	0.000	0.000	0.000	0.000
288	A	296	LYS	1	0.950	0.983	25.484	0.054	0.054	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.886	0.940	27.952	0.011	0.011	0.000	0.000	0.000	0.000
290	A	298	MET	0	-0.016	0.012	27.365	0.004	0.004	0.000	0.000	0.000	0.000
291	A	299	TYR	0	0.051	0.036	26.523	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	GLY	0	-0.020	0.016	31.160	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.910	0.937	30.052	0.068	0.068	0.000	0.000	0.000	0.000
294	A	302	THR	0	0.008	-0.002	25.883	0.002	0.002	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.071	0.041	19.535	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	SER	0	0.009	-0.024	22.871	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	305	SER	0	-0.041	-0.012	24.165	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	MET	0	0.032	0.008	26.274	0.004	0.004	0.000	0.000	0.000	0.000
299	A	307	ILE	0	0.014	0.002	21.299	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	308	MET	0	-0.103	-0.062	24.928	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	309	GLU	-1	-0.984	-0.980	27.552	-0.082	-0.082	0.000	0.000	0.000	0.000
302	A	310	ASP	-1	-0.857	-0.903	27.217	-0.108	-0.108	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.099	-0.057	23.414	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	312	SER	0	-0.007	-0.035	26.237	0.004	0.004	0.000	0.000	0.000	0.000
305	A	313	GLY	0	0.017	0.003	25.251	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.822	-0.918	22.121	-0.205	-0.205	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.019	-0.026	19.019	-0.027	-0.027	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.923	0.983	20.597	0.124	0.124	0.000	0.000	0.000	0.000
309	A	317	ASN	0	0.036	-0.002	21.863	0.002	0.002	0.000	0.000	0.000	0.000
310	A	318	ALA	0	0.031	0.036	16.861	-0.007	-0.007	0.000	0.000	0.000	0.000
311	A	319	LEU	0	0.021	0.010	17.066	-0.033	-0.033	0.000	0.000	0.000	0.000
312	A	320	LEU	0	-0.043	-0.012	18.077	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.055	-0.025	17.111	0.030	0.030	0.000	0.000	0.000	0.000
314	A	322	LEU	0	0.009	0.006	11.498	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	323	VAL	0	-0.044	-0.013	15.085	0.005	0.005	0.000	0.000	0.000	0.000
316	A	324	GLY	0	0.040	0.025	17.477	0.024	0.024	0.000	0.000	0.000	0.000
317	A	325	SER	0	-0.060	-0.051	18.895	0.018	0.018	0.000	0.000	0.000	0.000
318	A	326	ASP	-1	-0.791	-0.895	21.988	-0.110	-0.110	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.038	-0.008	23.670	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ILE)