FMO DATABASE

FMODB ID: Z64VN

Calculation Name: 2H1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ILT8

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3798126.095796
FMO2-HF: Nuclear repulsion	3686003.510002
FMO2-HF: Total energy	-112122.585794
FMO2-MP2: Total energy	-112446.300716

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.
-20.103	-10.584	3.945	-5.617	-7.846	-0.017

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 : 0 / q_Mulliken : 0.040 / q_NPA : 0.023

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	4	LEU	0	-0.006	0.004	3.811	-3.909	-1.456	-0.016	-1.287	-1.150	0.007
4	A	5	LYS	1	0.953	0.976	6.388	0.681	0.681	0.000	0.000	0.000	0.000
5	A	6	ASN	0	0.020	-0.025	8.828	0.006	0.006	0.000	0.000	0.000	0.000
6	A	7	PRO	0	0.046	0.017	11.545	0.076	0.076	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.092	0.059	15.020	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.027	-0.019	10.831	0.050	0.050	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.001	-0.001	11.535	0.059	0.059	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.786	-0.882	14.536	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.894	0.956	16.125	-0.185	-0.185	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.024	-0.010	11.876	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.035	0.021	16.546	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.037	0.018	19.519	0.009	0.009	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.048	-0.036	19.078	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.012	0.004	19.568	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.792	0.917	21.506	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.047	0.036	20.675	0.003	0.003	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.877	0.937	25.204	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.112	0.059	27.533	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.017	0.009	29.110	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.852	-0.907	25.710	0.078	0.078	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.010	0.004	22.713	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.021	0.005	18.323	0.030	0.030	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.014	0.000	16.910	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.795	-0.896	12.344	0.034	0.034	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.031	-0.024	11.202	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	29	GLY	0	-0.001	-0.014	8.103	0.251	0.251	0.000	0.000	0.000	0.000
29	A	30	CYS	0	-0.062	-0.013	8.647	0.079	0.079	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.016	0.006	5.444	0.049	0.049	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.006	-0.011	6.445	-0.316	-0.316	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.064	0.026	9.031	0.032	0.032	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.046	-0.023	10.748	0.038	0.038	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.005	0.003	12.281	0.031	0.031	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.054	-0.011	13.090	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.001	0.001	15.130	0.034	0.034	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.785	0.889	16.805	0.116	0.116	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.052	-0.028	16.041	0.035	0.035	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.017	-0.002	18.263	0.016	0.016	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.035	0.039	21.330	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.054	-0.017	22.216	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.013	-0.012	22.570	0.016	0.016	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.888	0.953	24.517	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.807	0.885	23.146	0.022	0.022	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.004	0.016	17.085	0.034	0.034	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.004	0.000	18.093	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.012	-0.016	12.857	0.065	0.065	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.012	-0.003	12.554	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.807	-0.921	6.861	-0.468	-0.468	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.017	0.005	6.485	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.816	-0.907	6.878	-2.118	-2.118	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.022	0.004	8.756	0.023	0.023	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.923	0.956	10.078	1.461	1.461	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.006	0.004	3.926	-1.053	-0.849	0.001	-0.036	-0.168	0.000
55	A	56	ILE	0	0.018	0.009	8.988	0.261	0.261	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.049	-0.017	11.614	0.148	0.148	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.821	-0.899	11.138	-0.980	-0.980	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.012	0.018	10.483	0.128	0.128	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.899	0.946	13.330	0.439	0.439	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.901	0.938	15.675	0.920	0.920	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.835	0.909	13.241	0.665	0.665	0.000	0.000	0.000	0.000
62	A	63	CYS	0	-0.039	-0.028	16.022	0.071	0.071	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.011	-0.002	18.841	0.038	0.038	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.016	0.004	20.339	0.032	0.032	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.856	-0.930	18.481	-0.404	-0.404	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.020	0.023	22.722	0.030	0.030	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.045	-0.018	20.498	0.044	0.044	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.019	-0.013	22.493	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.063	-0.034	23.532	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.006	-0.004	15.750	0.019	0.019	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.838	-0.905	19.430	-0.085	-0.085	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.019	0.001	14.441	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.035	-0.024	17.298	0.033	0.033	0.000	0.000	0.000	0.000
74	A	75	GLH	0	-0.023	-0.015	11.686	0.071	0.071	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.048	0.028	13.330	0.033	0.033	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.893	-0.958	12.399	0.485	0.485	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.010	0.023	12.195	0.093	0.093	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.011	-0.016	14.318	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.962	0.992	16.600	-0.195	-0.195	0.000	0.000	0.000	0.000
80	A	81	THR	0	0.025	0.017	15.622	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.044	0.045	18.356	0.049	0.049	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.004	-0.013	16.761	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.062	0.039	20.214	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.884	0.940	23.282	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.003	-0.019	21.691	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.830	-0.917	24.219	0.094	0.094	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.040	0.017	20.757	0.018	0.018	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.042	0.004	17.365	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.022	-0.006	14.726	0.013	0.013	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.060	0.020	12.367	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.008	0.014	4.807	-0.268	-0.268	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.002	0.004	8.609	0.233	0.233	0.000	0.000	0.000	0.000
93	A	94	PRO	0	0.030	0.016	7.381	0.214	0.214	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.054	0.018	8.398	-0.576	-0.576	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.977	0.990	10.692	-1.510	-1.510	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.010	-0.010	11.683	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.010	0.006	12.363	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.021	-0.003	14.552	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.017	-0.011	16.690	-0.063	-0.063	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.043	0.033	14.581	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.003	0.002	17.370	-0.079	-0.079	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.006	-0.012	19.751	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.808	0.907	18.338	-0.402	-0.402	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.008	-0.009	18.197	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.028	-0.006	22.218	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.007	-0.014	25.075	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.007	0.017	23.889	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.856	0.931	26.007	-0.213	-0.213	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.020	0.003	27.992	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.008	0.007	27.992	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	PHE	0	-0.028	0.002	22.745	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.852	0.897	26.285	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.061	-0.034	22.991	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.038	0.029	18.839	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.029	-0.011	15.360	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.012	-0.002	13.839	0.029	0.029	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.010	0.009	6.371	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.032	0.004	10.225	0.180	0.180	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.042	-0.001	8.344	0.287	0.287	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.813	0.873	9.771	-1.028	-1.028	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.750	-0.859	12.399	1.158	1.158	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.037	-0.028	13.595	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.033	0.003	14.014	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.861	-0.920	15.790	0.581	0.581	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.943	0.973	18.331	-0.731	-0.731	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.085	-0.008	17.511	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.039	-0.028	18.284	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.019	0.017	21.688	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	130	ASN	0	0.007	-0.004	23.996	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.009	-0.001	27.535	0.011	0.011	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.035	0.028	30.586	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.797	-0.873	26.952	0.312	0.312	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.019	-0.039	27.811	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASN	0	-0.006	0.012	21.652	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.000	0.009	23.952	0.037	0.037	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.031	-0.036	24.084	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.936	0.951	26.104	-0.383	-0.383	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.036	-0.008	19.345	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.021	-0.010	23.530	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.008	0.013	24.747	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.007	-0.005	25.678	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.007	-0.006	21.444	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.869	0.937	24.787	-0.289	-0.289	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.017	0.034	27.484	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	146	PHE	0	0.039	0.014	26.860	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.069	0.001	24.796	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.963	1.003	26.695	-0.186	-0.186	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.032	0.007	20.854	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.012	-0.006	21.801	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.933	0.973	16.358	-0.460	-0.460	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.005	0.006	16.525	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.034	-0.035	13.565	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.035	0.022	13.590	0.113	0.113	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.029	0.006	8.040	-0.082	-0.082	0.000	0.000	0.000	0.000
155	A	156	ASN	0	0.032	0.034	9.202	0.070	0.070	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.933	0.935	6.532	-1.277	-1.277	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.002	-0.016	6.166	-0.256	-0.256	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.043	-0.008	8.074	-0.172	-0.172	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.046	-0.022	2.338	-1.485	0.198	0.837	-0.993	-1.527	0.002
160	A	161	ASN	0	-0.008	0.023	4.266	0.001	0.441	-0.001	-0.073	-0.366	0.000
161	A	162	PRO	0	0.051	0.004	2.122	-3.710	-1.537	2.698	-2.033	-2.838	-0.018
162	A	163	PRO	0	0.041	-0.002	2.755	-2.215	-0.604	0.263	-0.865	-1.008	-0.010
163	A	164	PRO	0	-0.005	0.029	2.747	-0.333	0.625	0.164	-0.326	-0.797	0.002
164	A	165	LYS	1	0.935	0.946	5.022	-2.507	-2.510	-0.001	-0.004	0.008	0.000
165	A	166	VAL	0	0.013	-0.003	6.264	-0.280	-0.280	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.783	-0.856	6.916	1.063	1.063	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.016	0.000	6.937	0.242	0.242	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.034	-0.022	9.263	-0.202	-0.202	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.018	0.019	11.247	0.090	0.090	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.017	0.009	13.672	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.949	0.973	16.956	-0.211	-0.211	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.005	0.002	19.630	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.014	-0.028	22.138	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	PRO	0	0.049	0.008	24.886	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.835	0.923	27.618	-0.240	-0.240	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.830	-0.934	31.128	0.150	0.150	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.029	0.009	33.559	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	-0.041	-0.030	31.935	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	PHE	0	-0.084	-0.047	27.956	0.010	0.010	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.019	0.033	33.686	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.077	-0.036	34.151	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	ASN	0	0.039	0.024	34.879	0.013	0.013	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.013	-0.017	27.055	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.843	-0.914	32.353	0.226	0.226	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.783	-0.867	33.750	0.161	0.161	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.012	-0.017	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.727	-0.830	28.802	0.350	0.350	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.014	-0.020	31.715	0.022	0.022	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.015	0.027	34.293	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.017	0.003	30.183	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.821	0.894	27.311	-0.318	-0.318	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.013	0.008	32.417	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	CYS	0	-0.043	-0.014	34.879	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.052	-0.046	29.606	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	SER	0	-0.029	0.020	31.455	0.011	0.011	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.918	0.950	33.304	-0.213	-0.213	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.912	0.950	27.037	-0.390	-0.390	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.925	0.956	31.029	-0.278	-0.278	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.892	0.957	35.705	-0.200	-0.200	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.021	-0.013	38.682	0.008	0.008	0.000	0.000	0.000	0.000
201	A	202	LEU	0	0.060	0.025	38.337	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	HIS	0	0.141	0.074	41.699	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.082	-0.055	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.083	-0.040	37.490	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.071	0.012	40.171	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.867	0.960	43.925	-0.149	-0.149	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.895	0.956	41.683	-0.183	-0.183	0.000	0.000	0.000	0.000
208	A	209	ASN	0	0.068	0.034	45.382	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.050	0.022	43.013	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.022	-0.001	40.765	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.023	0.000	43.361	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.029	0.014	46.633	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	214	MET	0	-0.020	-0.003	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.020	-0.023	41.915	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.846	-0.911	45.311	0.103	0.103	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.012	0.012	45.199	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.019	-0.016	41.693	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.004	0.008	46.158	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.921	0.942	48.975	-0.104	-0.104	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.021	0.007	46.337	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	222	TRP	0	0.009	0.011	45.585	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	CYS	0	-0.028	-0.007	49.212	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.026	0.016	52.526	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.045	-0.005	47.255	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.086	-0.056	48.960	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.925	0.964	52.972	-0.071	-0.071	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.004	-0.004	52.998	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.021	0.006	56.779	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.035	-0.026	55.343	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.019	0.011	55.293	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.002	0.002	57.775	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.013	-0.009	56.107	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.008	0.020	56.382	0.003	0.003	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.082	0.037	47.894	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.975	0.981	50.407	-0.117	-0.117	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.838	0.910	51.167	-0.098	-0.098	0.000	0.000	0.000	0.000
237	A	238	TYR	0	0.055	0.026	51.425	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.019	0.001	46.662	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.037	-0.044	47.608	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.776	-0.886	49.241	0.105	0.105	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.065	-0.012	45.563	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.042	-0.033	43.094	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.874	-0.953	46.700	0.108	0.108	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.012	0.009	48.625	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.023	-0.007	43.718	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.842	-0.892	46.122	0.121	0.121	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.111	-0.079	41.345	0.009	0.009	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.033	-0.004	43.592	0.008	0.008	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.787	-0.916	44.709	0.156	0.156	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.871	0.950	40.241	-0.145	-0.145	0.000	0.000	0.000	0.000
251	A	252	ARG	1	0.938	0.962	37.105	-0.181	-0.181	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.036	0.007	34.130	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.072	-0.035	29.428	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.012	-0.015	32.394	0.018	0.018	0.000	0.000	0.000	0.000
255	A	256	LEU	0	0.021	0.034	34.583	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.805	-0.898	32.673	0.224	0.224	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.820	-0.914	31.484	0.237	0.237	0.000	0.000	0.000	0.000
258	A	259	ASN	0	0.055	0.006	33.575	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.853	-0.908	36.822	0.166	0.166	0.000	0.000	0.000	0.000
260	A	261	PHE	0	-0.009	-0.028	33.899	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.008	0.012	35.627	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.848	0.913	38.255	-0.165	-0.165	0.000	0.000	0.000	0.000
263	A	264	LEU	0	0.020	0.013	39.006	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.016	-0.007	37.176	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.000	0.007	40.642	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.772	-0.887	43.363	0.108	0.108	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.027	-0.026	42.037	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.056	-0.042	41.918	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.859	0.936	45.353	-0.114	-0.114	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.846	0.935	48.395	-0.114	-0.114	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.035	0.031	48.474	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.064	-0.028	44.414	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	HIS	1	0.859	0.914	42.303	-0.130	-0.130	0.000	0.000	0.000	0.000
274	A	275	PHE	0	-0.047	-0.030	38.042	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.067	0.041	37.902	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:2:HIS)