FMO DATABASE

FMODB ID: 6YLNZ

Calculation Name: 1ZBM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBM

Chain ID: A

ChEMBL ID:

UniProt ID: O28569

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3708027.061902
FMO2-HF: Nuclear repulsion	3602548.636693
FMO2-HF: Total energy	-105478.425209
FMO2-MP2: Total energy	-105785.625377

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-245.715	-234.146	8.103	-6.556	-13.115	-0.059

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.950

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	0	SER	0	-0.014	-0.027	3.778	-0.899	0.671	-0.023	-0.697	-0.850	0.003
4	A	1	HIS	0	0.020	0.018	2.542	0.445	1.497	0.336	-0.381	-1.008	-0.003
5	A	2	LYS	1	0.975	1.026	4.611	23.475	23.579	-0.001	-0.013	-0.089	0.000
6	A	3	ILE	0	-0.032	-0.014	8.269	1.145	1.145	0.000	0.000	0.000	0.000
7	A	4	ARG	1	0.895	0.943	10.814	16.787	16.787	0.000	0.000	0.000	0.000
8	A	5	VAL	0	-0.001	-0.001	13.350	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	6	ALA	0	-0.008	-0.007	15.991	0.591	0.591	0.000	0.000	0.000	0.000
10	A	7	HIS	1	0.779	0.846	18.945	14.756	14.756	0.000	0.000	0.000	0.000
11	A	8	THR	0	0.004	-0.002	22.394	0.107	0.107	0.000	0.000	0.000	0.000
12	A	9	PRO	0	-0.040	-0.001	26.023	-0.151	-0.151	0.000	0.000	0.000	0.000
13	A	10	ASP	-1	-0.811	-0.882	27.860	-9.776	-9.776	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.016	0.005	28.226	-0.384	-0.384	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.830	-0.932	28.546	-11.167	-11.167	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.716	-0.838	23.737	-13.806	-13.806	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.007	-0.022	24.114	-0.582	-0.582	0.000	0.000	0.000	0.000
18	A	15	PHE	0	-0.075	-0.036	24.469	-0.428	-0.428	0.000	0.000	0.000	0.000
19	A	16	MET	0	0.009	0.021	22.098	-0.642	-0.642	0.000	0.000	0.000	0.000
20	A	17	PHE	0	0.031	-0.003	17.348	-1.023	-1.023	0.000	0.000	0.000	0.000
21	A	18	TYR	0	-0.105	-0.047	20.156	-0.623	-0.623	0.000	0.000	0.000	0.000
22	A	19	ALA	0	0.037	0.016	19.075	-0.219	-0.219	0.000	0.000	0.000	0.000
23	A	20	MET	0	0.043	0.024	14.579	-0.600	-0.600	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.089	-0.052	16.439	-0.288	-0.288	0.000	0.000	0.000	0.000
25	A	22	HIS	1	0.803	0.907	18.957	14.287	14.287	0.000	0.000	0.000	0.000
26	A	23	GLY	0	0.027	0.016	15.950	0.357	0.357	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.882	0.956	16.456	14.374	14.374	0.000	0.000	0.000	0.000
28	A	25	VAL	0	0.004	0.023	12.712	0.107	0.107	0.000	0.000	0.000	0.000
29	A	26	ASP	-1	-0.931	-0.949	9.564	-29.189	-29.189	0.000	0.000	0.000	0.000
30	A	27	THR	0	0.010	0.009	8.124	-2.279	-2.279	0.000	0.000	0.000	0.000
31	A	28	TRP	0	-0.060	-0.032	2.480	-18.185	-13.279	7.337	-3.265	-8.978	-0.035
32	A	29	LEU	0	-0.034	-0.021	4.818	-2.728	-2.528	-0.001	-0.008	-0.190	0.000
33	A	30	GLU	-1	-0.966	-0.982	6.339	-23.152	-23.152	0.000	0.000	0.000	0.000
34	A	31	ILE	0	-0.014	-0.028	8.656	1.096	1.096	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.957	-0.970	11.542	-15.885	-15.885	0.000	0.000	0.000	0.000
36	A	33	HIS	0	0.021	0.019	14.801	0.778	0.778	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.003	0.005	17.780	0.557	0.557	0.000	0.000	0.000	0.000
38	A	35	ILE	0	-0.019	-0.007	20.672	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	36	GLU	-1	-0.815	-0.926	23.884	-11.632	-11.632	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.828	-0.923	26.568	-9.888	-9.888	0.000	0.000	0.000	0.000
41	A	38	ILE	0	0.066	0.020	27.042	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	39	GLU	-1	-0.794	-0.896	28.713	-9.674	-9.674	0.000	0.000	0.000	0.000
43	A	40	THR	0	-0.082	-0.046	27.243	0.098	0.098	0.000	0.000	0.000	0.000
44	A	41	LEU	0	-0.024	-0.010	22.983	-0.140	-0.140	0.000	0.000	0.000	0.000
45	A	42	ASN	0	0.019	0.000	25.627	-0.621	-0.621	0.000	0.000	0.000	0.000
46	A	43	ARG	1	0.924	0.961	27.982	9.139	9.139	0.000	0.000	0.000	0.000
47	A	44	LYS	1	0.888	0.944	24.539	11.910	11.910	0.000	0.000	0.000	0.000
48	A	45	ALA	0	0.032	0.032	23.449	-0.384	-0.384	0.000	0.000	0.000	0.000
49	A	46	PHE	0	-0.037	-0.018	24.447	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	47	ASN	0	-0.077	-0.034	24.907	0.340	0.340	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.046	-0.022	20.205	-0.391	-0.391	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.940	-0.954	19.712	-13.675	-13.675	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.036	-0.030	17.243	-0.596	-0.596	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.819	-0.894	11.595	-20.560	-20.560	0.000	0.000	0.000	0.000
55	A	52	VAL	0	0.013	0.000	13.384	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	53	THR	0	-0.025	-0.026	16.154	0.366	0.366	0.000	0.000	0.000	0.000
57	A	54	ALA	0	0.030	0.041	19.795	0.050	0.050	0.000	0.000	0.000	0.000
58	A	55	ILE	0	0.011	-0.014	22.684	0.188	0.188	0.000	0.000	0.000	0.000
59	A	56	SER	0	-0.036	-0.002	25.593	0.173	0.173	0.000	0.000	0.000	0.000
60	A	57	ALA	0	0.054	0.019	28.593	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	58	HIS	0	-0.060	-0.029	29.634	0.051	0.051	0.000	0.000	0.000	0.000
62	A	59	ALA	0	0.027	0.009	28.851	0.038	0.038	0.000	0.000	0.000	0.000
63	A	60	TYR	0	0.021	0.013	23.215	-0.379	-0.379	0.000	0.000	0.000	0.000
64	A	61	ALA	0	0.012	0.006	27.657	-0.185	-0.185	0.000	0.000	0.000	0.000
65	A	62	LEU	0	-0.075	-0.036	30.054	0.175	0.175	0.000	0.000	0.000	0.000
66	A	63	LEU	0	-0.021	-0.004	24.373	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	64	ASP	-1	-0.878	-0.923	24.498	-11.979	-11.979	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.843	-0.924	24.410	-12.323	-12.323	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.878	0.929	20.961	12.333	12.333	0.000	0.000	0.000	0.000
70	A	67	TYR	0	-0.052	-0.013	18.422	-0.792	-0.792	0.000	0.000	0.000	0.000
71	A	68	ARG	1	0.873	0.923	14.287	19.680	19.680	0.000	0.000	0.000	0.000
72	A	69	ILE	0	0.023	0.005	19.798	-0.531	-0.531	0.000	0.000	0.000	0.000
73	A	70	LEU	0	-0.071	-0.032	14.693	-0.539	-0.539	0.000	0.000	0.000	0.000
74	A	71	SER	0	0.003	-0.010	18.273	0.306	0.306	0.000	0.000	0.000	0.000
75	A	72	ALA	0	0.034	0.027	18.051	0.577	0.577	0.000	0.000	0.000	0.000
76	A	73	GLY	0	0.003	-0.032	19.593	-0.540	-0.540	0.000	0.000	0.000	0.000
77	A	74	ALA	0	-0.037	-0.007	21.788	0.392	0.392	0.000	0.000	0.000	0.000
78	A	75	SER	0	0.041	0.022	24.958	0.061	0.061	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.033	-0.038	28.344	0.123	0.123	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.031	0.022	31.094	0.037	0.037	0.000	0.000	0.000	0.000
81	A	78	ASP	-1	-0.864	-0.933	34.783	-8.962	-8.962	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.002	0.001	36.747	0.081	0.081	0.000	0.000	0.000	0.000
83	A	80	TYR	0	-0.046	-0.043	33.990	0.272	0.272	0.000	0.000	0.000	0.000
84	A	81	GLY	0	0.039	0.008	37.264	-0.241	-0.241	0.000	0.000	0.000	0.000
85	A	82	PRO	0	-0.073	-0.018	36.688	0.137	0.137	0.000	0.000	0.000	0.000
86	A	83	VAL	0	0.036	0.016	39.328	0.124	0.124	0.000	0.000	0.000	0.000
87	A	84	VAL	0	0.020	0.015	42.910	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	85	VAL	0	-0.043	-0.010	45.525	0.111	0.111	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.064	0.015	47.840	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	87	LYS	1	0.816	0.890	51.203	5.790	5.790	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.075	-0.030	54.066	0.124	0.124	0.000	0.000	0.000	0.000
92	A	89	GLU	-1	-0.862	-0.942	54.755	-5.962	-5.962	0.000	0.000	0.000	0.000
93	A	90	ILE	0	-0.054	-0.017	52.446	0.121	0.121	0.000	0.000	0.000	0.000
94	A	91	SER	0	-0.003	-0.018	54.644	-0.041	-0.041	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.019	0.005	48.653	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	93	ASP	-1	-0.877	-0.932	51.998	-6.096	-6.096	0.000	0.000	0.000	0.000
97	A	94	GLY	0	-0.056	-0.030	53.192	0.126	0.126	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.843	0.944	52.108	5.788	5.788	0.000	0.000	0.000	0.000
99	A	96	ARG	1	0.915	0.967	50.282	6.068	6.068	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.014	0.003	45.401	0.009	0.009	0.000	0.000	0.000	0.000
101	A	98	ALA	0	0.003	0.018	44.142	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	99	VAL	0	-0.027	-0.023	40.235	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	100	PRO	0	-0.017	-0.005	36.238	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	101	GLY	0	0.087	0.026	35.245	-0.166	-0.166	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.917	0.987	36.309	8.105	8.105	0.000	0.000	0.000	0.000
106	A	103	TYR	0	-0.023	-0.026	32.100	0.145	0.145	0.000	0.000	0.000	0.000
107	A	104	THR	0	0.047	0.028	32.631	-0.210	-0.210	0.000	0.000	0.000	0.000
108	A	105	THR	0	-0.002	-0.026	31.795	0.196	0.196	0.000	0.000	0.000	0.000
109	A	106	ALA	0	0.038	0.023	34.467	0.195	0.195	0.000	0.000	0.000	0.000
110	A	107	ASN	0	-0.018	-0.024	37.072	0.429	0.429	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.053	-0.008	35.694	0.211	0.211	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.043	0.005	37.309	0.168	0.168	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.025	0.026	40.392	0.178	0.178	0.000	0.000	0.000	0.000
114	A	111	LYS	1	0.888	0.936	39.146	8.174	8.174	0.000	0.000	0.000	0.000
115	A	112	LEU	0	-0.049	-0.012	39.940	0.092	0.092	0.000	0.000	0.000	0.000
116	A	113	ALA	0	-0.037	-0.007	44.126	0.124	0.124	0.000	0.000	0.000	0.000
117	A	114	VAL	0	-0.010	-0.005	46.473	0.169	0.169	0.000	0.000	0.000	0.000
118	A	115	GLU	-1	-0.960	-0.989	47.564	-6.536	-6.536	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.881	-0.952	49.029	-6.098	-6.098	0.000	0.000	0.000	0.000
120	A	117	PHE	0	-0.051	-0.021	44.272	0.048	0.048	0.000	0.000	0.000	0.000
121	A	118	GLU	-1	-0.934	-0.969	49.054	-6.143	-6.143	0.000	0.000	0.000	0.000
122	A	119	PRO	0	-0.029	-0.006	43.622	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.009	-0.019	45.367	0.024	0.024	0.000	0.000	0.000	0.000
124	A	121	GLU	-1	-0.914	-0.968	37.850	-8.321	-8.321	0.000	0.000	0.000	0.000
125	A	122	MET	0	-0.024	-0.007	40.511	0.150	0.150	0.000	0.000	0.000	0.000
126	A	123	PRO	0	0.015	0.026	37.495	-0.169	-0.169	0.000	0.000	0.000	0.000
127	A	124	PHE	0	0.108	0.011	34.511	0.196	0.196	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.997	-0.975	37.124	-8.111	-8.111	0.000	0.000	0.000	0.000
129	A	126	ARG	1	0.884	0.926	39.244	7.007	7.007	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.024	-0.006	40.736	0.212	0.212	0.000	0.000	0.000	0.000
131	A	128	ILE	0	0.003	-0.001	43.089	0.161	0.161	0.000	0.000	0.000	0.000
132	A	129	GLN	0	-0.004	-0.006	45.393	0.204	0.204	0.000	0.000	0.000	0.000
133	A	130	ALA	0	0.055	0.026	46.661	0.148	0.148	0.000	0.000	0.000	0.000
134	A	131	VAL	0	-0.004	0.014	47.241	0.144	0.144	0.000	0.000	0.000	0.000
135	A	132	LEU	0	-0.021	-0.014	49.278	0.159	0.159	0.000	0.000	0.000	0.000
136	A	133	ASP	-1	-0.940	-0.971	51.291	-5.969	-5.969	0.000	0.000	0.000	0.000
137	A	134	GLU	-1	-0.935	-0.961	52.993	-5.479	-5.479	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.889	-0.920	48.217	-6.511	-6.511	0.000	0.000	0.000	0.000
139	A	136	VAL	0	-0.083	-0.054	47.878	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	137	ASP	-1	-0.857	-0.925	51.126	-5.859	-5.859	0.000	0.000	0.000	0.000
141	A	138	ALA	0	-0.022	-0.018	48.718	0.026	0.026	0.000	0.000	0.000	0.000
142	A	139	GLY	0	0.027	0.018	45.342	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	140	LEU	0	-0.023	0.003	39.823	0.002	0.002	0.000	0.000	0.000	0.000
144	A	141	LEU	0	-0.051	-0.026	40.005	-0.152	-0.152	0.000	0.000	0.000	0.000
145	A	142	ILE	0	0.055	0.006	33.562	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	143	HIS	1	0.883	0.957	31.352	9.420	9.420	0.000	0.000	0.000	0.000
147	A	144	GLU	-1	-0.709	-0.855	35.676	-8.719	-8.719	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.030	-0.005	37.496	0.210	0.210	0.000	0.000	0.000	0.000
149	A	146	GLN	0	0.040	0.039	36.056	0.272	0.272	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.052	-0.020	38.501	0.123	0.123	0.000	0.000	0.000	0.000
151	A	148	THR	0	-0.095	-0.039	41.704	0.050	0.050	0.000	0.000	0.000	0.000
152	A	149	TYR	0	0.032	0.009	43.751	0.214	0.214	0.000	0.000	0.000	0.000
153	A	150	ALA	0	0.014	0.009	46.003	0.139	0.139	0.000	0.000	0.000	0.000
154	A	151	ASP	-1	-0.830	-0.902	45.823	-6.845	-6.845	0.000	0.000	0.000	0.000
155	A	152	TYR	0	-0.073	-0.032	43.464	0.107	0.107	0.000	0.000	0.000	0.000
156	A	153	GLY	0	-0.015	-0.007	50.064	0.103	0.103	0.000	0.000	0.000	0.000
157	A	154	LEU	0	-0.033	-0.003	47.753	0.097	0.097	0.000	0.000	0.000	0.000
158	A	155	LYS	1	0.937	0.950	50.426	5.867	5.867	0.000	0.000	0.000	0.000
159	A	156	CYS	0	-0.039	-0.005	47.001	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	157	VAL	0	0.000	0.005	48.996	0.117	0.117	0.000	0.000	0.000	0.000
161	A	158	LEU	0	0.026	0.006	45.313	0.062	0.062	0.000	0.000	0.000	0.000
162	A	159	ASP	-1	-0.815	-0.911	43.940	-7.519	-7.519	0.000	0.000	0.000	0.000
163	A	160	LEU	0	-0.002	-0.028	40.213	0.002	0.002	0.000	0.000	0.000	0.000
164	A	161	TRP	0	-0.014	0.021	37.527	-0.201	-0.201	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.869	-0.942	41.677	-7.036	-7.036	0.000	0.000	0.000	0.000
166	A	163	TRP	0	0.017	0.005	41.364	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	164	TRP	0	-0.009	-0.032	36.183	0.012	0.012	0.000	0.000	0.000	0.000
168	A	165	SER	0	-0.012	0.004	41.983	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	166	GLU	-1	-1.006	-0.999	43.079	-6.531	-6.531	0.000	0.000	0.000	0.000
170	A	167	GLN	0	-0.090	-0.024	42.204	0.106	0.106	0.000	0.000	0.000	0.000
171	A	168	VAL	0	-0.053	-0.042	38.531	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	169	LYS	1	0.835	0.925	40.963	7.151	7.151	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.019	-0.012	35.341	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	171	PRO	0	0.064	0.050	33.002	0.150	0.150	0.000	0.000	0.000	0.000
175	A	172	LEU	0	0.038	0.012	34.906	0.001	0.001	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.001	-0.001	30.055	-0.199	-0.199	0.000	0.000	0.000	0.000
177	A	174	LEU	0	-0.019	-0.001	30.681	0.268	0.268	0.000	0.000	0.000	0.000
178	A	175	GLY	0	0.023	0.020	28.103	0.059	0.059	0.000	0.000	0.000	0.000
179	A	176	LEU	0	-0.010	-0.003	24.287	-0.099	-0.099	0.000	0.000	0.000	0.000
180	A	177	ASN	0	0.077	0.049	18.582	0.526	0.526	0.000	0.000	0.000	0.000
181	A	178	ALA	0	-0.018	0.006	20.172	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	179	ILE	0	-0.019	-0.006	12.264	-0.587	-0.587	0.000	0.000	0.000	0.000
183	A	180	ARG	1	0.839	0.896	14.331	19.014	19.014	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.803	0.881	15.263	13.117	13.117	0.000	0.000	0.000	0.000
185	A	182	ASP	-1	-0.898	-0.921	14.252	-19.981	-19.981	0.000	0.000	0.000	0.000
186	A	183	LEU	0	0.011	0.026	10.421	-1.506	-1.506	0.000	0.000	0.000	0.000
187	A	184	SER	0	0.024	0.007	5.839	1.236	1.236	0.000	0.000	0.000	0.000
188	A	185	VAL	0	0.050	0.010	9.095	-0.291	-0.291	0.000	0.000	0.000	0.000
189	A	186	GLU	-1	-0.949	-0.981	2.798	-72.881	-69.144	0.455	-2.192	-2.000	-0.024
190	A	187	VAL	0	0.048	0.019	5.771	-1.618	-1.618	0.000	0.000	0.000	0.000
191	A	188	GLN	0	-0.029	0.001	7.122	3.544	3.544	0.000	0.000	0.000	0.000
192	A	189	GLU	-1	-0.931	-0.965	8.543	-22.879	-22.879	0.000	0.000	0.000	0.000
193	A	190	GLU	-1	-0.788	-0.878	5.856	-40.472	-40.472	0.000	0.000	0.000	0.000
194	A	191	PHE	0	0.052	0.007	8.054	2.643	2.643	0.000	0.000	0.000	0.000
195	A	192	LEU	0	-0.038	-0.002	10.790	2.304	2.304	0.000	0.000	0.000	0.000
196	A	193	ARG	1	0.809	0.871	8.113	33.072	33.072	0.000	0.000	0.000	0.000
197	A	194	ALA	0	0.030	0.010	11.197	1.509	1.509	0.000	0.000	0.000	0.000
198	A	195	MET	0	-0.052	-0.025	12.850	1.585	1.585	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.883	0.927	15.662	18.773	18.773	0.000	0.000	0.000	0.000
200	A	197	GLU	-1	-0.899	-0.947	14.102	-20.193	-20.193	0.000	0.000	0.000	0.000
201	A	198	SER	0	-0.019	-0.030	16.933	0.866	0.866	0.000	0.000	0.000	0.000
202	A	199	ILE	0	-0.032	-0.008	18.811	0.890	0.890	0.000	0.000	0.000	0.000
203	A	200	ALA	0	0.004	0.000	20.183	0.749	0.749	0.000	0.000	0.000	0.000
204	A	201	PHE	0	0.012	0.002	20.386	0.581	0.581	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.013	-0.003	22.270	0.598	0.598	0.000	0.000	0.000	0.000
206	A	203	ILE	0	-0.047	-0.022	25.042	0.605	0.605	0.000	0.000	0.000	0.000
207	A	204	GLU	-1	-0.966	-0.978	23.354	-12.811	-12.811	0.000	0.000	0.000	0.000
208	A	205	ASN	0	-0.092	-0.034	24.578	0.659	0.659	0.000	0.000	0.000	0.000
209	A	206	PRO	0	0.029	0.022	27.920	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	207	ASP	-1	-0.837	-0.949	30.147	-9.297	-9.297	0.000	0.000	0.000	0.000
211	A	208	GLU	-1	-0.833	-0.890	25.438	-12.424	-12.424	0.000	0.000	0.000	0.000
212	A	209	ALA	0	0.008	0.000	25.991	-0.057	-0.057	0.000	0.000	0.000	0.000
213	A	210	ILE	0	-0.034	-0.027	27.492	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.846	-0.912	30.492	-9.147	-9.147	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.017	-0.015	24.107	0.177	0.177	0.000	0.000	0.000	0.000
216	A	213	ALA	0	0.028	0.007	28.355	0.098	0.098	0.000	0.000	0.000	0.000
217	A	214	MET	0	-0.022	0.008	29.274	0.201	0.201	0.000	0.000	0.000	0.000
218	A	215	LYS	1	0.859	0.963	26.363	11.744	11.744	0.000	0.000	0.000	0.000
219	A	216	TYR	0	-0.039	-0.030	26.550	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	217	SER	0	-0.043	-0.032	32.175	0.159	0.159	0.000	0.000	0.000	0.000
221	A	218	ARG	1	0.772	0.839	32.339	9.495	9.495	0.000	0.000	0.000	0.000
222	A	219	GLY	0	-0.005	0.003	37.514	0.180	0.180	0.000	0.000	0.000	0.000
223	A	220	LEU	0	-0.031	0.001	36.555	0.155	0.155	0.000	0.000	0.000	0.000
224	A	221	ASP	-1	-0.835	-0.918	38.794	-7.844	-7.844	0.000	0.000	0.000	0.000
225	A	222	ARG	1	0.909	0.914	36.135	8.578	8.578	0.000	0.000	0.000	0.000
226	A	223	GLU	-1	-0.873	-0.921	37.007	-8.541	-8.541	0.000	0.000	0.000	0.000
227	A	224	ARG	1	0.821	0.912	38.461	7.206	7.206	0.000	0.000	0.000	0.000
228	A	225	ALA	0	0.010	0.009	34.458	-0.129	-0.129	0.000	0.000	0.000	0.000
229	A	226	LYS	1	0.864	0.926	33.310	8.661	8.661	0.000	0.000	0.000	0.000
230	A	227	ARG	1	0.933	0.974	34.003	7.703	7.703	0.000	0.000	0.000	0.000
231	A	228	PHE	0	-0.004	-0.006	32.542	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	229	ALA	0	0.029	0.011	29.995	-0.173	-0.173	0.000	0.000	0.000	0.000
233	A	230	MET	0	-0.002	-0.014	30.582	-0.324	-0.324	0.000	0.000	0.000	0.000
234	A	231	MET	0	-0.100	-0.020	31.989	0.109	0.109	0.000	0.000	0.000	0.000
235	A	232	TYR	0	-0.051	-0.046	30.004	0.054	0.054	0.000	0.000	0.000	0.000
236	A	233	VAL	0	-0.002	0.011	25.401	-0.472	-0.472	0.000	0.000	0.000	0.000
237	A	234	ASN	0	0.028	0.002	27.595	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	235	ASP	-1	-0.869	-0.943	26.122	-11.658	-11.658	0.000	0.000	0.000	0.000
239	A	236	TYR	0	-0.075	-0.056	25.571	-0.535	-0.535	0.000	0.000	0.000	0.000
240	A	237	THR	0	-0.011	0.027	23.356	-0.238	-0.238	0.000	0.000	0.000	0.000
241	A	238	TYR	0	-0.001	0.001	18.960	-1.095	-1.095	0.000	0.000	0.000	0.000
242	A	239	ASN	0	-0.009	-0.027	20.628	-1.676	-1.676	0.000	0.000	0.000	0.000
243	A	240	MET	0	0.001	0.019	22.557	0.578	0.578	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.022	0.005	24.890	-0.125	-0.125	0.000	0.000	0.000	0.000
245	A	242	GLU	-1	-0.807	-0.916	27.471	-11.171	-11.171	0.000	0.000	0.000	0.000
246	A	243	SER	0	-0.064	-0.035	29.437	0.099	0.099	0.000	0.000	0.000	0.000
247	A	244	VAL	0	0.053	0.018	28.379	0.294	0.294	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.849	-0.921	26.319	-12.034	-12.034	0.000	0.000	0.000	0.000
249	A	246	ALA	0	-0.085	-0.049	29.154	0.208	0.208	0.000	0.000	0.000	0.000
250	A	247	ALA	0	0.000	0.005	32.747	0.265	0.265	0.000	0.000	0.000	0.000
251	A	248	LEU	0	0.026	0.017	27.546	0.238	0.238	0.000	0.000	0.000	0.000
252	A	249	LYS	1	0.903	0.975	31.914	9.182	9.182	0.000	0.000	0.000	0.000
253	A	250	LYS	1	0.945	0.973	33.196	8.041	8.041	0.000	0.000	0.000	0.000
254	A	251	LEU	0	0.006	-0.006	33.080	0.225	0.225	0.000	0.000	0.000	0.000
255	A	252	TYR	0	-0.014	-0.026	29.321	0.030	0.030	0.000	0.000	0.000	0.000
256	A	253	GLU	-1	-0.894	-0.938	35.305	-8.339	-8.339	0.000	0.000	0.000	0.000
257	A	254	MET	0	-0.057	-0.034	38.135	0.181	0.181	0.000	0.000	0.000	0.000
258	A	255	ALA	0	0.018	0.020	37.209	0.182	0.182	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.889	-0.957	36.515	-8.669	-8.669	0.000	0.000	0.000	0.000
260	A	257	ALA	0	-0.072	-0.030	39.579	0.199	0.199	0.000	0.000	0.000	0.000
261	A	258	LYS	1	0.887	0.951	42.459	6.983	6.983	0.000	0.000	0.000	0.000
262	A	259	GLY	0	-0.040	-0.013	41.942	0.098	0.098	0.000	0.000	0.000	0.000
263	A	260	LEU	0	-0.064	-0.039	39.672	0.005	0.005	0.000	0.000	0.000	0.000
264	A	261	ILE	0	-0.051	-0.008	35.168	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)