FMO DATABASE

FMODB ID: N9RYQ

Calculation Name: 1E2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E2T

Chain ID: A

ChEMBL ID:

UniProt ID: Q00267

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4059852.455674
FMO2-HF: Nuclear repulsion	3949270.540222
FMO2-HF: Total energy	-110581.915452
FMO2-MP2: Total energy	-110904.574812

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.
-2.791	2.08	0.767	-2.167	-3.473	0.005

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 : 0.035 / q_NPA : 0.013

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	THR	0	-0.015	-0.024	3.497	-2.679	0.862	0.331	-1.511	-2.361	0.005
4	A	3	SER	0	0.023	-0.007	4.355	-1.025	-0.951	0.000	-0.026	-0.048	0.000
5	A	4	PHE	0	-0.006	0.009	7.377	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.017	0.007	4.973	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	6	HIS	0	0.031	0.011	8.033	-0.299	-0.299	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.024	0.023	9.507	-0.200	-0.200	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.014	-0.029	11.354	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.034	0.003	6.488	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.026	-0.019	12.331	-0.067	-0.067	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.809	0.909	14.915	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	12	LEU	0	-0.046	-0.024	13.849	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.071	-0.023	16.895	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	14	CYS	0	-0.039	-0.015	12.046	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.012	-0.007	10.260	0.029	0.029	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.025	-0.002	6.579	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.033	-0.007	6.616	0.016	0.016	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.032	0.011	2.645	-0.922	-0.535	0.429	-0.392	-0.424	0.002
20	A	19	VAL	0	-0.027	-0.021	3.364	0.424	1.137	0.008	-0.213	-0.509	-0.002
21	A	20	PRO	0	-0.026	0.011	6.186	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	21	THR	0	0.044	0.013	8.980	0.051	0.051	0.000	0.000	0.000	0.000
23	A	22	VAL	0	0.038	0.001	12.259	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	23	GLU	-1	-0.900	-0.955	14.749	0.084	0.084	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.002	0.010	9.933	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.005	0.000	12.044	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	26	ARG	1	0.859	0.915	14.007	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	27	THR	0	-0.029	-0.019	14.103	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.029	0.017	9.886	0.011	0.011	0.000	0.000	0.000	0.000
30	A	29	HIS	0	-0.021	-0.010	14.565	0.019	0.019	0.000	0.000	0.000	0.000
31	A	30	LEU	0	0.015	0.006	17.668	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.031	0.014	16.391	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.077	0.038	17.212	0.016	0.016	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.002	-0.008	18.947	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	34	CYS	0	-0.049	-0.006	21.678	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.026	0.013	19.817	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	36	ILE	0	-0.018	-0.013	17.692	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.031	0.001	22.205	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	PHE	0	0.031	0.022	25.723	0.002	0.002	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.795	-0.904	27.559	0.058	0.058	0.000	0.000	0.000	0.000
41	A	40	ASN	0	0.028	-0.005	29.462	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	LEU	0	0.044	0.030	31.823	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	42	ASP	-1	-0.774	-0.862	29.537	0.053	0.053	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.029	-0.007	32.522	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.091	-0.023	34.892	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.010	0.000	33.279	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	46	PRO	0	-0.046	-0.023	35.220	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	ARG	1	0.804	0.888	30.193	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.857	-0.921	30.737	0.036	0.036	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.011	0.028	26.673	0.001	0.001	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.032	-0.016	24.135	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.010	-0.019	22.819	0.008	0.008	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.815	-0.898	19.816	0.087	0.087	0.000	0.000	0.000	0.000
54	A	53	GLU	-1	-0.839	-0.918	13.107	0.306	0.306	0.000	0.000	0.000	0.000
55	A	54	THR	0	-0.055	-0.035	15.226	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.029	0.014	17.375	0.006	0.006	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.026	-0.002	18.561	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.828	-0.881	13.125	0.309	0.309	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.786	-0.894	17.022	0.043	0.043	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.781	0.892	19.785	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.004	0.000	19.387	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.009	0.004	14.140	0.006	0.006	0.000	0.000	0.000	0.000
63	A	62	TYR	0	-0.038	-0.041	13.276	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	63	ALA	0	-0.004	0.014	19.617	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.775	0.866	21.866	-0.081	-0.081	0.000	0.000	0.000	0.000
66	A	65	ARG	1	0.736	0.832	23.240	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.066	0.028	23.681	0.012	0.012	0.000	0.000	0.000	0.000
68	A	67	GLY	0	-0.010	-0.004	25.494	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	68	TYR	0	-0.004	-0.020	26.260	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	69	CYS	0	-0.040	-0.026	25.174	0.007	0.007	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.002	-0.001	24.101	0.010	0.010	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.766	-0.862	22.508	0.095	0.095	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.022	0.004	20.604	0.022	0.022	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.029	-0.010	19.180	0.025	0.025	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.017	0.016	18.276	0.016	0.016	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.020	-0.011	15.583	0.033	0.033	0.000	0.000	0.000	0.000
77	A	76	PHE	0	0.023	0.004	14.478	0.056	0.056	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.746	-0.841	13.769	0.225	0.225	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.824	0.903	11.312	-0.344	-0.344	0.000	0.000	0.000	0.000
80	A	79	ALA	0	0.005	0.012	10.067	0.162	0.162	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.022	-0.014	8.892	0.044	0.044	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.842	0.893	9.113	-0.368	-0.368	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.826	-0.889	6.074	1.764	1.764	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.081	-0.034	4.235	0.357	0.513	-0.001	-0.025	-0.131	0.000
85	A	84	GLY	0	-0.004	0.005	5.621	-0.247	-0.247	0.000	0.000	0.000	0.000
86	A	85	PHE	0	-0.041	-0.024	7.130	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.058	-0.024	10.733	0.050	0.050	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.013	0.003	12.537	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.819	0.896	15.240	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.007	-0.013	18.217	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.059	-0.008	21.038	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	91	LEU	0	0.012	0.001	24.621	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	GLY	0	-0.004	0.006	27.778	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.859	0.923	30.611	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.023	0.004	32.644	0.001	0.001	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.017	-0.027	34.913	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	LEU	0	0.007	0.019	34.927	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	SER	0	-0.060	-0.027	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	HIS	0	-0.006	0.002	41.474	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.020	-0.002	40.228	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	ALA	0	0.024	0.015	43.518	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.013	-0.010	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.002	-0.007	38.666	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.025	0.033	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.034	0.022	35.787	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.783	0.866	30.580	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.030	-0.020	31.283	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	HIS	0	0.038	0.012	26.465	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.832	0.930	20.429	-0.133	-0.133	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.021	0.011	23.047	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.018	-0.013	16.730	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.001	0.009	20.409	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.023	-0.026	15.113	0.017	0.017	0.000	0.000	0.000	0.000
114	A	113	ASP	-1	-0.854	-0.902	16.405	0.145	0.145	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.002	-0.020	13.419	0.021	0.021	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.843	-0.928	15.226	0.145	0.145	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.920	-0.945	17.086	0.147	0.147	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.856	-0.899	19.584	0.090	0.090	0.000	0.000	0.000	0.000
119	A	118	GLN	0	-0.078	-0.054	19.667	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	TRP	0	-0.020	-0.012	19.044	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.019	-0.007	21.157	0.005	0.005	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.014	0.004	18.856	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.747	-0.851	20.787	0.096	0.096	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.016	-0.009	19.368	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.021	0.003	22.481	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	PHE	0	-0.040	-0.034	24.958	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.047	0.026	27.940	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.022	0.014	29.607	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	GLN	0	0.013	0.000	31.557	0.001	0.001	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.073	-0.022	24.989	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	LEU	0	0.042	0.032	23.913	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.012	-0.016	23.039	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.016	0.010	20.428	0.000	0.000	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.018	0.023	17.748	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.038	0.000	20.934	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.884	0.931	23.252	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	136	LEU	0	0.002	-0.001	24.463	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	137	GLN	0	-0.017	-0.024	26.505	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.036	0.027	29.574	0.000	0.000	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.860	-0.913	33.108	0.052	0.052	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.077	-0.042	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	141	ALA	0	0.014	0.007	31.872	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	GLN	0	-0.031	-0.002	26.245	0.004	0.004	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.014	-0.019	28.461	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	THR	0	0.023	0.005	25.034	0.005	0.005	0.000	0.000	0.000	0.000
146	A	145	PRO	0	-0.005	-0.011	23.380	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	146	HIS	1	0.788	0.904	25.643	-0.070	-0.070	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.013	0.018	29.250	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.804	-0.876	30.122	0.055	0.055	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.024	-0.048	29.389	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.840	0.896	31.544	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	151	LEU	0	-0.024	-0.006	27.726	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	MET	0	-0.015	0.008	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	GLN	0	0.027	-0.008	32.440	0.005	0.005	0.000	0.000	0.000	0.000
155	A	154	GLU	-1	-0.890	-0.942	35.613	0.039	0.039	0.000	0.000	0.000	0.000
156	A	155	GLY	0	-0.005	0.005	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.013	-0.020	33.564	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.102	-0.047	32.677	0.004	0.004	0.000	0.000	0.000	0.000
159	A	158	TRP	0	0.053	0.030	29.613	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.021	-0.021	32.856	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.015	0.030	28.322	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.000	-0.011	31.972	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	162	PHE	0	0.031	0.012	32.850	0.003	0.003	0.000	0.000	0.000	0.000
164	A	163	ARG	1	0.821	0.894	34.497	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	164	HIS	0	-0.013	-0.014	37.179	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.014	-0.014	40.022	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.865	-0.921	41.398	0.040	0.040	0.000	0.000	0.000	0.000
168	A	167	HIS	0	-0.054	-0.008	42.186	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	TRP	0	0.009	0.005	34.471	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	GLN	0	0.033	0.016	38.026	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	170	SER	0	0.025	0.013	36.356	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.055	-0.007	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	TYR	0	0.013	-0.048	26.894	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	CYS	0	-0.036	0.007	33.042	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	PHE	0	0.014	-0.002	27.345	0.000	0.000	0.000	0.000	0.000	0.000
176	A	175	ASP	-1	-0.754	-0.857	30.068	0.056	0.056	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.095	0.031	25.632	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	GLY	0	0.006	0.025	26.296	0.004	0.004	0.000	0.000	0.000	0.000
179	A	178	VAL	0	-0.019	-0.009	23.627	0.007	0.007	0.000	0.000	0.000	0.000
180	A	179	GLN	0	-0.010	-0.013	24.377	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	180	GLN	0	0.028	0.017	23.688	0.019	0.019	0.000	0.000	0.000	0.000
182	A	181	GLN	0	0.025	-0.011	21.000	0.007	0.007	0.000	0.000	0.000	0.000
183	A	182	SER	0	0.003	-0.011	24.170	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	ASP	-1	-0.813	-0.886	27.463	0.050	0.050	0.000	0.000	0.000	0.000
185	A	184	HIS	0	0.030	0.002	23.310	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.020	0.011	26.019	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	MET	0	-0.018	0.000	28.473	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	187	GLY	0	0.024	0.007	30.375	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.020	0.026	28.237	0.001	0.001	0.000	0.000	0.000	0.000
190	A	189	PHE	0	0.020	0.011	30.339	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.012	-0.016	33.454	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.029	-0.032	32.248	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	ALA	0	0.042	0.046	32.932	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	HIS	0	-0.023	-0.015	34.909	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	TRP	0	0.005	0.012	38.053	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	195	PRO	0	-0.002	-0.007	40.100	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	GLN	0	0.024	0.012	42.973	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	SER	0	-0.057	-0.033	36.530	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	HIS	0	0.057	0.011	35.019	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	199	PHE	0	-0.026	-0.014	31.934	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.901	0.928	36.618	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.047	-0.022	39.414	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	202	HIS	1	0.852	0.924	38.176	-0.040	-0.040	0.000	0.000	0.000	0.000
204	A	203	LEU	0	0.064	0.047	34.828	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.067	-0.033	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	MET	0	-0.001	0.009	30.714	0.003	0.003	0.000	0.000	0.000	0.000
207	A	206	CYS	0	-0.088	-0.037	29.886	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	207	ARG	1	0.857	0.939	24.667	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	208	HIS	0	0.003	-0.013	25.364	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.018	0.004	26.461	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	PRO	0	0.051	0.016	23.896	0.000	0.000	0.000	0.000	0.000	0.000
212	A	211	ASP	-1	-0.872	-0.925	25.651	0.060	0.060	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.006	-0.015	28.089	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	213	GLY	0	-0.006	-0.006	29.861	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	LYS	1	0.820	0.910	29.408	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	215	LEU	0	0.025	0.029	29.999	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	216	THR	0	-0.031	-0.039	32.017	0.003	0.003	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.021	0.022	34.601	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	THR	0	-0.035	-0.026	36.488	0.002	0.002	0.000	0.000	0.000	0.000
220	A	219	ASN	0	0.012	-0.003	39.205	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	PHE	0	0.083	0.039	40.346	0.001	0.001	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.034	0.006	41.191	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.027	0.006	34.929	0.003	0.003	0.000	0.000	0.000	0.000
224	A	223	THR	0	-0.063	-0.039	37.724	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	ARG	1	0.812	0.884	34.478	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	225	TYR	0	-0.007	-0.014	33.922	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	226	HIS	0	0.012	-0.005	32.800	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	GLN	0	-0.001	0.005	32.843	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	228	GLY	0	0.033	0.026	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	HIS	0	-0.026	-0.003	34.885	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.002	-0.004	37.636	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.054	-0.030	38.434	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.776	-0.859	39.125	0.039	0.039	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.016	-0.024	40.279	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	VAL	0	0.000	0.003	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	235	ASN	0	0.006	0.010	42.749	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.019	-0.016	40.756	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.026	-0.006	44.233	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	ASP	-1	-0.835	-0.918	45.400	0.023	0.023	0.000	0.000	0.000	0.000
240	A	239	VAL	0	0.046	0.012	41.540	0.002	0.002	0.000	0.000	0.000	0.000
241	A	240	PRO	0	0.038	0.027	41.379	0.002	0.002	0.000	0.000	0.000	0.000
242	A	241	SER	0	-0.016	-0.006	40.795	0.003	0.003	0.000	0.000	0.000	0.000
243	A	242	LEU	0	-0.013	-0.003	38.729	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	TYR	0	-0.001	-0.033	35.132	0.003	0.003	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.029	-0.006	35.877	0.001	0.001	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.013	-0.003	35.769	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.002	-0.015	32.951	0.004	0.004	0.000	0.000	0.000	0.000
248	A	247	GLN	0	-0.031	-0.009	31.236	0.005	0.005	0.000	0.000	0.000	0.000
249	A	248	GLN	0	-0.012	-0.009	30.917	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	GLN	0	-0.011	0.011	31.554	0.002	0.002	0.000	0.000	0.000	0.000
251	A	250	PHE	0	-0.009	-0.020	29.654	0.003	0.003	0.000	0.000	0.000	0.000
252	A	251	GLY	0	0.004	0.019	27.155	0.006	0.006	0.000	0.000	0.000	0.000
253	A	252	LEU	0	-0.042	-0.013	26.724	0.006	0.006	0.000	0.000	0.000	0.000
254	A	253	GLY	0	0.000	-0.010	26.586	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	254	VAL	0	-0.031	-0.012	27.571	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	ASN	0	-0.015	0.010	29.878	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.769	-0.918	24.483	0.058	0.058	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.026	-0.005	26.244	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.776	0.884	22.903	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	259	HIS	0	0.040	0.003	23.186	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.010	0.033	27.373	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	PHE	0	-0.005	-0.002	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	THR	0	0.017	-0.001	33.530	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.873	-0.957	36.891	0.024	0.024	0.000	0.000	0.000	0.000
265	A	264	ALA	0	0.043	0.012	39.358	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.796	-0.877	35.610	0.026	0.026	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.011	0.011	36.814	0.001	0.001	0.000	0.000	0.000	0.000
268	A	267	ALA	0	-0.001	0.000	39.301	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.009	-0.007	41.902	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	VAL	0	-0.023	-0.013	37.958	0.000	0.000	0.000	0.000	0.000	0.000
271	A	270	MET	0	-0.052	-0.021	41.131	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	ALA	0	-0.010	0.000	43.444	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	ALA	0	-0.034	-0.001	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.075	-0.034	40.955	0.000	0.000	0.000	0.000	0.000	0.000

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