FMO DATABASE

FMODB ID: LN6K9

Calculation Name: 2DYO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DYO

Chain ID: A

ChEMBL ID:

UniProt ID: Q03818

Base Structure: X-ray

Registration Date: 2023-09-23

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3955813.753293
FMO2-HF: Nuclear repulsion	3844635.411798
FMO2-HF: Total energy	-111178.341495
FMO2-MP2: Total energy	-111503.086142

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-23.249	-18.334	10.187	-7.38	-7.723	-0.05

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.049

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	2	ASN	0	-0.001	-0.010	3.246	-5.806	-2.272	0.032	-1.811	-1.755	0.011
4	A	3	ASP	-1	-0.802	-0.897	1.954	-17.386	-16.874	10.148	-5.353	-5.308	-0.061
5	A	4	ILE	0	0.004	0.003	3.303	1.221	1.938	0.008	-0.200	-0.525	0.000
6	A	5	LYS	1	0.903	0.950	5.437	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.021	0.002	7.356	0.113	0.113	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.012	-0.019	6.215	0.274	0.274	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.009	0.004	9.533	0.163	0.163	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.100	-0.049	11.600	0.076	0.076	0.000	0.000	0.000	0.000
11	A	10	ASN	0	0.009	0.000	12.302	0.034	0.034	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.039	0.041	13.958	0.053	0.053	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.879	-0.924	15.135	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.009	0.004	18.876	0.023	0.023	0.000	0.000	0.000	0.000
15	A	14	ASN	0	0.013	0.008	21.967	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.005	-0.003	25.418	0.014	0.014	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.037	-0.011	28.167	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.034	0.013	31.614	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.004	0.004	33.987	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.014	-0.013	37.243	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	ASP	-1	-0.789	-0.886	40.158	0.013	0.013	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.021	-0.004	42.817	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	22	SER	0	0.001	0.005	45.486	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	23	PHE	0	0.036	0.030	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.003	0.021	43.791	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	MET	0	0.037	0.019	47.740	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	LYS	1	0.824	0.896	50.022	0.008	0.008	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.065	0.031	51.370	0.000	0.000	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.038	0.001	47.410	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.010	0.011	46.596	0.003	0.003	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.999	0.970	43.634	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.758	-0.821	38.807	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.017	-0.008	40.468	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.027	0.027	40.921	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.012	-0.008	36.464	0.005	0.005	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.022	-0.010	33.609	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.806	0.870	31.787	0.027	0.027	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.012	0.001	28.365	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.838	0.900	19.722	0.079	0.079	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.001	-0.010	23.544	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.026	0.019	18.599	0.022	0.022	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.866	0.905	16.202	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.729	-0.843	15.110	0.040	0.040	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.032	0.013	18.570	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	44	TYR	0	0.032	0.016	22.306	0.016	0.016	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.055	0.022	25.855	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.027	0.009	28.539	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	47	ASN	0	-0.025	-0.016	25.353	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	TYR	0	0.023	0.008	25.023	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	MET	0	-0.001	0.019	30.736	0.004	0.004	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.016	-0.011	32.607	0.003	0.003	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.001	0.007	31.391	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	ILE	0	0.032	0.011	33.792	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	TRP	0	0.043	0.017	36.748	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	ASN	0	-0.016	-0.001	37.138	0.003	0.003	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.798	0.899	37.418	0.035	0.035	0.000	0.000	0.000	0.000
57	A	56	ILE	0	0.011	-0.009	40.287	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.913	0.964	41.549	0.068	0.068	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.029	-0.018	44.826	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	PHE	0	-0.007	-0.022	45.582	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.005	0.019	44.121	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.105	-0.072	47.835	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.036	0.032	44.896	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	ASP	-1	-0.793	-0.906	49.747	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.046	-0.037	45.889	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.090	-0.049	46.570	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.065	-0.035	49.544	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.922	-0.969	51.314	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.036	-0.013	50.089	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.841	-0.893	49.349	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.754	0.860	46.784	0.010	0.010	0.000	0.000	0.000	0.000
72	A	71	TYR	0	0.013	0.012	42.441	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	72	PHE	0	0.039	-0.002	40.056	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	TRP	0	-0.023	-0.031	37.227	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	74	PHE	0	0.020	0.002	32.235	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.755	-0.865	35.470	0.029	0.029	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.021	-0.027	31.126	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	ASN	0	-0.022	-0.020	34.059	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.796	0.878	37.033	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	79	THR	0	0.034	0.046	35.441	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	PRO	0	-0.022	-0.021	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.010	-0.006	29.073	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	PRO	0	0.015	0.008	30.874	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	83	TRP	0	-0.009	-0.009	29.379	0.001	0.001	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.042	-0.017	28.309	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	85	TYR	0	0.046	0.013	25.066	0.003	0.003	0.000	0.000	0.000	0.000
87	A	86	PRO	0	0.014	0.009	20.281	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.025	0.015	22.397	0.024	0.024	0.000	0.000	0.000	0.000
89	A	88	GLY	0	-0.003	-0.008	19.403	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.000	0.014	19.974	0.028	0.028	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.021	-0.012	21.973	0.012	0.012	0.000	0.000	0.000	0.000
92	A	91	PHE	0	-0.004	-0.007	21.719	0.004	0.004	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.738	-0.860	19.260	0.235	0.235	0.000	0.000	0.000	0.000
94	A	93	CYS	0	-0.086	0.004	22.815	0.005	0.005	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.010	0.002	26.107	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	ALA	0	0.033	0.023	24.148	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.036	0.027	25.945	0.006	0.006	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.883	0.918	24.342	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.054	-0.029	24.193	0.019	0.019	0.000	0.000	0.000	0.000
100	A	99	ALA	0	-0.051	-0.013	19.263	0.025	0.025	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.018	-0.004	36.471	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.890	0.931	34.636	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	111	ASP	-1	-0.812	-0.891	28.253	0.103	0.103	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.027	-0.011	26.807	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.012	-0.010	26.744	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.029	0.025	22.470	0.006	0.006	0.000	0.000	0.000	0.000
107	A	115	PHE	0	-0.084	-0.051	25.341	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.044	0.034	25.767	0.012	0.012	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.955	0.977	28.000	-0.048	-0.048	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.007	0.008	29.590	0.005	0.005	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.026	-0.007	33.068	0.003	0.003	0.000	0.000	0.000	0.000
112	A	120	LEU	0	-0.010	0.003	36.338	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	VAL	0	-0.028	-0.019	37.859	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	MET	0	-0.012	-0.009	40.947	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	123	GLY	0	0.022	0.011	43.668	0.004	0.004	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.797	-0.877	46.106	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.027	-0.019	46.754	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.021	-0.001	40.169	0.002	0.002	0.000	0.000	0.000	0.000
119	A	127	PRO	0	0.009	0.011	39.936	0.003	0.003	0.000	0.000	0.000	0.000
120	A	128	PRO	0	0.052	0.028	40.610	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.067	-0.050	36.254	0.007	0.007	0.000	0.000	0.000	0.000
122	A	130	ILE	0	-0.024	0.000	35.279	0.000	0.000	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.021	0.010	32.854	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	132	PRO	0	0.016	0.021	35.831	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	ILE	0	-0.008	-0.013	34.912	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	134	ALA	0	-0.017	-0.004	36.871	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	SER	0	0.061	0.027	38.002	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	SER	0	0.009	0.009	37.777	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	137	LYS	1	1.021	1.002	35.454	0.114	0.114	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.058	-0.037	32.796	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	139	GLN	0	0.004	-0.004	32.661	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.022	0.014	28.605	0.004	0.004	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.834	-0.899	28.132	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	142	LYS	1	0.844	0.898	28.685	0.118	0.118	0.000	0.000	0.000	0.000
135	A	143	PHE	0	0.031	0.023	27.221	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	144	TRP	0	0.006	0.005	20.350	0.005	0.005	0.000	0.000	0.000	0.000
137	A	145	PHE	0	0.010	-0.008	24.610	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	146	HIS	0	0.036	0.014	25.875	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.058	-0.015	23.712	0.005	0.005	0.000	0.000	0.000	0.000
140	A	148	TRP	0	0.070	0.033	15.958	0.007	0.007	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.876	0.929	22.152	0.096	0.096	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.033	-0.022	24.640	0.009	0.009	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.005	0.020	18.410	0.007	0.007	0.000	0.000	0.000	0.000
144	A	152	CYS	0	-0.074	-0.002	20.122	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	153	PHE	0	-0.049	-0.017	21.157	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	154	ILE	0	0.026	0.012	20.571	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	LEU	0	-0.016	-0.002	15.458	0.015	0.015	0.000	0.000	0.000	0.000
148	A	156	ASN	0	0.014	-0.003	18.000	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	157	GLY	0	-0.008	0.008	20.371	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.001	-0.003	23.500	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.038	0.004	23.613	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	160	LYS	1	0.978	0.979	24.592	0.207	0.207	0.000	0.000	0.000	0.000
153	A	161	ALA	0	0.049	0.035	20.023	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	162	ILE	0	0.059	0.012	22.177	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.056	-0.014	23.210	0.009	0.009	0.000	0.000	0.000	0.000
156	A	164	SER	0	-0.036	-0.019	23.727	0.008	0.008	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.020	0.014	20.447	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.025	0.021	24.430	0.032	0.032	0.000	0.000	0.000	0.000
159	A	167	VAL	0	0.055	0.009	26.747	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	168	ASN	0	0.013	-0.003	28.453	0.017	0.017	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.787	-0.868	21.521	-0.436	-0.436	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.032	0.016	23.536	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.896	0.933	25.121	0.195	0.195	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.828	0.925	19.079	0.559	0.559	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.012	0.013	17.657	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	174	TRP	0	0.030	0.016	21.474	0.004	0.004	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.027	0.008	23.789	0.009	0.009	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.041	-0.014	18.630	0.003	0.003	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.002	0.005	20.272	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.054	-0.016	21.476	0.016	0.016	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.040	-0.051	22.198	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	180	ARG	1	0.826	0.905	16.981	0.241	0.241	0.000	0.000	0.000	0.000
173	A	181	ASN	0	0.025	0.018	17.590	-0.100	-0.100	0.000	0.000	0.000	0.000
174	A	182	PHE	0	0.032	0.012	8.774	0.010	0.010	0.000	0.000	0.000	0.000
175	A	183	GLN	0	0.049	0.016	12.235	0.061	0.061	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.829	-0.921	14.366	-0.546	-0.546	0.000	0.000	0.000	0.000
177	A	185	PHE	0	-0.001	0.005	13.640	0.035	0.035	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.014	0.005	9.636	0.070	0.070	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.850	-0.907	12.883	-0.650	-0.650	0.000	0.000	0.000	0.000
180	A	188	ILE	0	-0.006	-0.011	14.534	0.023	0.023	0.000	0.000	0.000	0.000
181	A	189	SER	0	-0.021	-0.022	14.193	0.057	0.057	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.014	-0.005	9.375	0.232	0.232	0.000	0.000	0.000	0.000
183	A	191	LYS	1	0.817	0.906	13.080	0.491	0.491	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.045	-0.008	16.257	0.043	0.043	0.000	0.000	0.000	0.000
185	A	193	SER	0	-0.031	-0.051	15.101	0.034	0.034	0.000	0.000	0.000	0.000
186	A	194	SER	0	-0.005	-0.001	10.733	0.010	0.010	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.059	-0.003	10.965	-0.120	-0.120	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.824	0.876	12.244	-0.206	-0.206	0.000	0.000	0.000	0.000
189	A	197	PRO	0	-0.012	-0.004	12.701	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.897	0.957	15.884	0.073	0.073	0.000	0.000	0.000	0.000
191	A	199	HIS	0	0.046	0.019	19.474	0.039	0.039	0.000	0.000	0.000	0.000
192	A	200	ILE	0	0.017	-0.002	15.222	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	201	PRO	0	-0.021	0.004	17.355	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.017	0.011	19.371	0.027	0.027	0.000	0.000	0.000	0.000
195	A	203	ILE	0	-0.032	-0.017	20.935	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	204	ILE	0	0.033	0.021	22.742	0.033	0.033	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.009	-0.007	23.943	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	206	THR	0	0.041	0.041	26.304	0.021	0.021	0.000	0.000	0.000	0.000
199	A	207	SER	0	0.009	-0.011	28.153	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	208	ARG	1	0.864	0.898	27.813	-0.105	-0.105	0.000	0.000	0.000	0.000
201	A	209	THR	0	-0.043	-0.012	30.504	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	210	SER	0	-0.041	-0.021	31.547	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.032	0.018	33.241	0.008	0.008	0.000	0.000	0.000	0.000
204	A	212	THR	0	-0.014	-0.008	35.823	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	213	PHE	0	-0.005	-0.003	29.110	0.007	0.007	0.000	0.000	0.000	0.000
206	A	214	ARG	1	0.850	0.899	31.030	-0.186	-0.186	0.000	0.000	0.000	0.000
207	A	215	ILE	0	-0.012	-0.014	27.584	0.010	0.010	0.000	0.000	0.000	0.000
208	A	216	SER	0	0.004	0.007	28.304	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.020	-0.007	24.796	0.002	0.002	0.000	0.000	0.000	0.000
210	A	218	PRO	0	0.006	0.035	24.056	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	219	THR	0	-0.027	-0.022	24.392	0.001	0.001	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.045	0.031	20.741	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	221	SER	0	0.013	-0.002	20.982	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	MET	0	-0.006	-0.008	14.929	0.051	0.051	0.000	0.000	0.000	0.000
215	A	223	THR	0	-0.030	-0.015	18.170	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	224	GLY	0	0.002	0.008	19.215	0.002	0.002	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.011	0.026	19.183	0.020	0.020	0.000	0.000	0.000	0.000
218	A	226	ASN	0	0.002	0.001	12.966	-0.047	-0.047	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.046	0.043	16.491	0.068	0.068	0.000	0.000	0.000	0.000
220	A	228	THR	0	-0.031	-0.048	16.623	0.083	0.083	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.006	-0.010	17.712	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	230	LYS	1	0.824	0.892	20.125	-0.416	-0.416	0.000	0.000	0.000	0.000
223	A	231	ASP	-1	-0.849	-0.892	20.521	0.462	0.462	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.026	-0.006	20.733	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.780	-0.869	23.784	0.309	0.309	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.008	0.002	26.235	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	235	ASP	-1	-0.913	-0.962	25.207	0.214	0.214	0.000	0.000	0.000	0.000
228	A	236	ILE	0	-0.110	-0.059	22.442	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.042	-0.009	26.886	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	238	ASP	-1	-0.777	-0.859	30.126	0.155	0.155	0.000	0.000	0.000	0.000
231	A	239	VAL	0	0.019	-0.015	33.639	0.006	0.006	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.791	0.876	35.045	-0.173	-0.173	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.823	-0.892	31.829	0.201	0.201	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.033	-0.008	33.742	0.008	0.008	0.000	0.000	0.000	0.000
235	A	243	ILE	0	0.026	0.003	30.764	0.011	0.011	0.000	0.000	0.000	0.000
236	A	244	ASN	0	-0.039	-0.013	32.281	0.013	0.013	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.012	0.009	32.232	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	246	ASN	0	-0.044	-0.038	26.159	0.025	0.025	0.000	0.000	0.000	0.000
239	A	247	ASP	-1	-0.769	-0.872	29.374	0.226	0.226	0.000	0.000	0.000	0.000
240	A	248	VAL	0	-0.001	0.012	25.612	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	249	MET	0	0.010	0.018	21.708	0.031	0.031	0.000	0.000	0.000	0.000
242	A	250	VAL	0	0.024	0.007	19.260	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	251	ILE	0	0.006	0.011	18.866	0.053	0.053	0.000	0.000	0.000	0.000
244	A	252	CYS	0	-0.059	-0.038	15.418	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	253	GLN	0	-0.056	-0.048	13.320	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	254	GLY	0	-0.028	-0.009	14.965	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.031	-0.010	11.718	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.889	-0.957	16.064	0.567	0.567	0.000	0.000	0.000	0.000
249	A	257	ILE	0	-0.059	-0.026	13.495	0.121	0.121	0.000	0.000	0.000	0.000
250	A	258	PRO	0	0.046	0.014	14.828	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	259	TRP	0	0.056	0.016	17.367	0.060	0.060	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.018	0.011	15.278	-0.116	-0.116	0.000	0.000	0.000	0.000
253	A	261	MET	0	-0.048	-0.012	9.780	0.162	0.162	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.026	0.007	11.246	-0.161	-0.161	0.000	0.000	0.000	0.000
255	A	263	LEU	0	0.052	0.016	13.173	0.126	0.126	0.000	0.000	0.000	0.000
256	A	264	TYR	0	0.021	0.007	7.999	-0.052	-0.052	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.822	-0.887	7.859	2.559	2.559	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.032	0.018	9.663	0.154	0.154	0.000	0.000	0.000	0.000
259	A	267	TYR	0	0.012	-0.011	12.427	-0.119	-0.119	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.063	-0.055	8.287	0.095	0.095	0.000	0.000	0.000	0.000
261	A	269	LYS	1	0.797	0.864	4.646	-5.700	-5.548	-0.001	-0.016	-0.135	0.000
262	A	270	LEU	0	0.052	0.014	8.809	-0.285	-0.285	0.000	0.000	0.000	0.000
263	A	271	ARG	1	0.831	0.943	11.719	-0.098	-0.098	0.000	0.000	0.000	0.000
264	A	272	SER	0	0.001	0.003	14.149	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	273	PHE	0	-0.004	-0.029	16.771	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	274	ASP	-1	-0.816	-0.892	18.142	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	275	GLY	0	0.035	0.016	17.423	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	276	PHE	0	0.019	0.004	17.736	0.035	0.035	0.000	0.000	0.000	0.000
269	A	277	LEU	0	-0.027	-0.002	15.183	0.007	0.007	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.026	-0.041	18.016	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	279	ILE	0	0.009	0.007	18.374	0.047	0.047	0.000	0.000	0.000	0.000
272	A	280	THR	0	-0.026	-0.015	20.732	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	281	LEU	0	-0.002	0.015	22.890	0.029	0.029	0.000	0.000	0.000	0.000
274	A	282	VAL	0	-0.008	-0.011	24.342	-0.034	-0.034	0.000	0.000	0.000	0.000
275	A	283	PRO	0	0.025	0.010	26.795	0.021	0.021	0.000	0.000	0.000	0.000
276	A	284	ILE	0	-0.011	0.018	25.769	0.003	0.003	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.839	0.907	28.306	-0.234	-0.234	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)