FMO DATABASE

FMODB ID: 72KQK

Calculation Name: 5LEM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: {2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CRO

PDB ID: 5LEM

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-06-22

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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4133844.023177
FMO2-HF: Nuclear repulsion	4014122.244615
FMO2-HF: Total energy	-119721.778561
FMO2-MP2: Total energy	-120077.909625

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:6:HIS)

Summations of interaction energy for fragment #1(A:6: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.
-13.616	-27.867	46.037	-17.675	-14.112	-0.093

Interaction energy analysis for fragmet #1(A:6:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.032

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	8	HIS	0	-0.024	-0.026	2.573	-1.066	0.818	0.222	-1.029	-1.078	0.005
4	A	9	HIS	0	-0.002	-0.017	6.351	-0.405	-0.405	0.000	0.000	0.000	0.000
5	A	10	HIS	0	-0.100	-0.036	8.772	0.164	0.164	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.080	0.027	11.917	-0.113	-0.113	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.036	-0.025	15.504	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.928	-0.969	17.966	0.324	0.324	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.025	0.000	18.560	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.043	0.032	15.674	0.003	0.003	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.953	0.969	16.369	-0.418	-0.418	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.928	0.966	18.619	-0.327	-0.327	0.000	0.000	0.000	0.000
13	A	18	LEU	0	0.024	0.030	14.060	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.012	-0.004	12.916	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.920	-0.972	16.658	0.142	0.142	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.001	0.004	19.803	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.004	-0.014	16.429	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.887	0.957	18.342	-0.230	-0.230	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.023	-0.009	19.565	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.052	0.019	21.376	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	26	GLN	0	-0.028	0.000	22.423	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	27	ASH	0	-0.029	-0.051	21.720	0.030	0.030	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.927	-0.974	22.118	0.108	0.108	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.953	-0.979	23.098	0.205	0.205	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.052	0.021	17.472	0.033	0.033	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.936	0.971	19.398	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.035	-0.019	21.131	0.020	0.020	0.000	0.000	0.000	0.000
28	A	33	LEU	0	-0.009	-0.003	19.170	0.021	0.021	0.000	0.000	0.000	0.000
29	A	34	MET	0	-0.018	0.016	15.060	0.053	0.053	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.015	-0.002	18.484	0.028	0.028	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.113	-0.061	21.558	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.006	0.008	19.225	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.085	-0.035	16.910	0.057	0.057	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.833	-0.916	11.129	1.359	1.359	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.030	-0.005	10.472	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	41	ASN	0	0.002	0.012	6.559	-0.278	-0.278	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.034	-0.010	8.493	0.135	0.135	0.000	0.000	0.000	0.000
38	A	43	ALA	0	0.036	0.019	8.911	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.858	-0.932	10.926	0.423	0.423	0.000	0.000	0.000	0.000
40	A	45	ASN	0	-0.100	-0.057	13.666	0.033	0.033	0.000	0.000	0.000	0.000
41	A	46	THR	0	-0.021	-0.019	14.148	0.002	0.002	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.057	0.026	10.117	-0.036	-0.036	0.000	0.000	0.000	0.000
43	A	48	THR	0	-0.022	-0.003	9.206	0.002	0.002	0.000	0.000	0.000	0.000
44	A	49	THR	0	0.031	0.007	6.887	0.041	0.041	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.011	-0.026	10.318	-0.137	-0.137	0.000	0.000	0.000	0.000
46	A	51	LEU	0	0.037	0.024	7.983	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	52	HIS	0	0.024	0.021	6.908	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.017	-0.013	11.763	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.030	0.046	14.514	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.000	0.002	13.241	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	56	TYR	0	-0.054	-0.031	15.203	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	57	SER	0	-0.054	-0.058	17.253	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	58	GLY	0	0.011	0.017	18.891	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.022	0.018	19.790	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.049	0.020	17.895	0.018	0.018	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.913	-0.948	18.881	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.027	-0.006	16.018	0.018	0.018	0.000	0.000	0.000	0.000
58	A	63	VAL	0	0.018	0.010	13.647	0.044	0.044	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.882	-0.951	14.302	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.084	-0.034	15.591	0.020	0.020	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.009	-0.004	11.672	0.049	0.049	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.053	0.034	9.660	0.127	0.127	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.904	0.953	11.841	0.084	0.084	0.000	0.000	0.000	0.000
64	A	69	HIS	0	-0.111	-0.060	13.415	0.036	0.036	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.012	0.002	10.122	0.072	0.072	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.061	-0.026	7.810	0.400	0.400	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.798	-0.888	1.653	6.327	-14.489	40.670	-12.585	-7.269	-0.080
68	A	73	VAL	0	-0.030	-0.010	4.017	-0.041	0.155	-0.001	-0.028	-0.167	0.000
69	A	74	ASP	-1	-0.816	-0.895	2.538	-11.806	-9.831	4.252	-2.565	-3.662	-0.008
70	A	75	ALA	0	-0.038	-0.006	2.658	-1.856	0.421	0.890	-1.487	-1.680	-0.010
71	A	76	SER	0	-0.019	-0.029	3.532	-0.448	-0.215	0.004	0.019	-0.256	0.000
72	A	77	ASP	-1	-0.840	-0.917	5.489	0.246	0.246	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.031	-0.018	8.670	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	79	PHE	0	-0.057	-0.038	11.293	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.029	0.020	8.751	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.034	-0.015	9.161	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	82	THR	0	0.098	0.042	6.567	0.135	0.135	0.000	0.000	0.000	0.000
78	A	83	PRO	0	-0.016	-0.022	7.091	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.035	0.021	9.713	0.031	0.031	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.028	0.028	10.076	0.079	0.079	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.021	-0.001	12.651	0.026	0.026	0.000	0.000	0.000	0.000
82	A	87	ALA	0	0.021	0.008	13.927	0.021	0.021	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.016	0.006	15.607	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	89	TYR	0	-0.053	-0.050	16.905	0.029	0.029	0.000	0.000	0.000	0.000
85	A	90	TRP	0	-0.074	-0.041	17.794	0.036	0.036	0.000	0.000	0.000	0.000
86	A	91	GLY	0	-0.014	0.008	20.430	0.013	0.013	0.000	0.000	0.000	0.000
87	A	92	HIS	0	0.002	0.004	18.604	0.011	0.011	0.000	0.000	0.000	0.000
88	A	93	LEU	0	0.030	0.006	18.880	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.908	-0.966	19.078	-0.282	-0.282	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.048	-0.016	14.988	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	96	VAL	0	-0.025	-0.020	14.630	-0.065	-0.065	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.891	-0.939	14.523	-0.684	-0.684	0.000	0.000	0.000	0.000
93	A	98	VAL	0	-0.030	-0.018	13.832	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.005	0.006	9.972	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.029	0.024	9.338	-0.270	-0.270	0.000	0.000	0.000	0.000
96	A	101	LYS	1	0.887	0.951	10.975	0.479	0.479	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.121	-0.079	8.754	0.118	0.118	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.014	0.001	7.127	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	104	ALA	0	0.026	0.017	5.240	-1.071	-1.071	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.916	-0.989	5.034	-2.366	-2.366	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.036	-0.016	6.863	0.689	0.689	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.073	-0.047	9.982	0.490	0.490	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.102	0.071	8.278	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	109	MET	0	-0.055	-0.049	9.806	0.186	0.186	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.807	-0.899	9.691	-0.243	-0.243	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.076	-0.035	11.688	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.961	-0.975	13.623	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.022	-0.028	14.564	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	114	MET	0	-0.068	-0.029	15.457	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.011	0.014	13.735	-0.032	-0.032	0.000	0.000	0.000	0.000
111	A	116	PRO	0	0.046	0.010	12.236	0.116	0.116	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.045	0.024	15.269	0.082	0.082	0.000	0.000	0.000	0.000
113	A	118	HIS	0	0.042	0.001	18.040	0.034	0.034	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.021	0.000	15.663	0.058	0.058	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.024	0.012	19.396	0.041	0.041	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.024	-0.007	21.161	0.026	0.026	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.911	0.962	22.895	0.179	0.179	0.000	0.000	0.000	0.000
118	A	123	TRP	0	-0.047	-0.035	21.599	0.034	0.034	0.000	0.000	0.000	0.000
119	A	124	GLY	0	0.006	0.018	25.334	0.014	0.014	0.000	0.000	0.000	0.000
120	A	125	TYR	0	-0.024	-0.007	22.285	0.018	0.018	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.001	-0.012	23.715	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.894	-0.949	23.813	-0.277	-0.277	0.000	0.000	0.000	0.000
123	A	128	ILE	0	0.015	0.008	18.112	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.017	0.000	19.431	-0.059	-0.059	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.918	-0.966	20.404	-0.372	-0.372	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.036	-0.006	16.971	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.004	-0.010	14.472	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.031	-0.023	16.650	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.914	0.972	18.958	0.477	0.477	0.000	0.000	0.000	0.000
130	A	135	HIS	0	-0.062	-0.032	13.786	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	136	GLY	0	0.055	0.025	13.893	-0.170	-0.170	0.000	0.000	0.000	0.000
132	A	137	ALA	0	-0.034	-0.009	14.598	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	138	LEU	0	0.013	0.031	14.545	0.121	0.121	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.038	0.007	17.388	0.030	0.030	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.889	0.947	20.586	0.404	0.404	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.049	0.029	16.943	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.877	0.932	18.623	0.349	0.349	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.782	-0.879	18.047	-0.309	-0.309	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.967	0.991	19.027	0.122	0.122	0.000	0.000	0.000	0.000
140	A	145	PHE	0	-0.110	-0.068	20.383	0.023	0.023	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.020	-0.008	22.456	0.010	0.010	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.922	0.962	23.146	0.170	0.170	0.000	0.000	0.000	0.000
143	A	148	THR	0	0.013	0.010	22.172	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	149	PRO	0	0.072	0.031	20.194	0.037	0.037	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.854	0.939	23.003	0.298	0.298	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.944	-0.988	26.356	-0.184	-0.184	0.000	0.000	0.000	0.000
147	A	152	LEU	0	0.028	0.041	22.444	0.022	0.022	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.007	0.001	26.402	0.017	0.017	0.000	0.000	0.000	0.000
149	A	154	ARG	1	0.894	0.945	27.912	0.196	0.196	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.960	-0.974	28.976	-0.159	-0.159	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.084	-0.050	27.410	0.027	0.027	0.000	0.000	0.000	0.000
152	A	157	GLY	0	-0.015	0.011	30.663	0.007	0.007	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.025	0.001	27.676	0.016	0.016	0.000	0.000	0.000	0.000
154	A	159	GLN	0	0.000	-0.029	30.798	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.018	0.006	30.387	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	161	ILE	0	0.053	0.032	25.818	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	162	TYR	0	0.002	0.001	28.148	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.958	-0.981	29.681	-0.198	-0.198	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.034	-0.005	26.320	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.051	0.027	23.999	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.957	-0.975	26.585	-0.231	-0.231	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.900	0.945	29.251	0.237	0.237	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.037	0.020	24.534	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	GLU	-1	-0.849	-0.955	24.824	-0.334	-0.334	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.076	-0.032	26.574	0.005	0.005	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.018	-0.004	27.374	0.012	0.012	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.865	-0.932	22.167	-0.484	-0.484	0.000	0.000	0.000	0.000
168	A	173	LYS	1	0.916	0.951	26.212	0.270	0.270	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.001	0.005	29.059	0.012	0.012	0.000	0.000	0.000	0.000
170	A	175	LEU	0	0.003	0.017	24.566	0.015	0.015	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.013	-0.003	25.371	0.010	0.010	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.972	-0.976	28.962	-0.200	-0.200	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.017	0.008	31.340	0.012	0.012	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.022	0.012	28.962	0.011	0.011	0.000	0.000	0.000	0.000
175	A	180	ARG	1	0.892	0.944	31.021	0.253	0.253	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.958	-0.996	33.058	-0.180	-0.180	0.000	0.000	0.000	0.000
177	A	182	GLY	0	-0.009	-0.012	34.341	0.010	0.010	0.000	0.000	0.000	0.000
178	A	183	HIS	0	-0.079	-0.033	35.085	0.003	0.003	0.000	0.000	0.000	0.000
179	A	184	ARG	1	1.041	1.008	33.095	0.205	0.205	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.897	-0.966	33.254	-0.216	-0.216	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.974	0.985	34.089	0.182	0.182	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.018	0.015	28.525	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.955	-0.977	29.073	-0.292	-0.292	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-1.000	-1.000	29.913	-0.239	-0.239	0.000	0.000	0.000	0.000
185	A	190	PHE	0	-0.026	-0.029	28.548	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	191	ILE	0	0.046	0.027	24.031	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	192	LYS	1	0.901	0.945	25.452	0.330	0.330	0.000	0.000	0.000	0.000
188	A	193	ARG	1	0.891	0.952	27.909	0.272	0.272	0.000	0.000	0.000	0.000
189	A	194	GLY	0	-0.015	0.012	23.761	0.007	0.007	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.038	-0.013	23.758	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.858	-0.936	17.817	-0.802	-0.802	0.000	0.000	0.000	0.000
192	A	197	VAL	0	0.002	-0.015	19.888	0.042	0.042	0.000	0.000	0.000	0.000
193	A	198	ASN	0	-0.051	-0.020	16.422	0.073	0.073	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.040	0.037	18.355	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.012	-0.013	20.274	0.041	0.041	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.920	-0.966	21.894	-0.324	-0.324	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.974	-0.986	24.112	-0.279	-0.279	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.023	-0.003	25.606	0.011	0.011	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.001	-0.023	22.196	0.005	0.005	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.041	-0.013	22.541	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	206	THR	0	0.054	0.026	20.093	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	207	PRO	0	0.000	-0.029	23.151	0.036	0.036	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.023	0.025	21.455	0.031	0.031	0.000	0.000	0.000	0.000
204	A	209	HIS	0	0.041	0.015	21.987	0.029	0.029	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.064	-0.024	26.624	0.031	0.031	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.032	0.013	28.338	0.021	0.021	0.000	0.000	0.000	0.000
207	A	212	ALA	0	0.019	0.017	27.988	0.014	0.014	0.000	0.000	0.000	0.000
208	A	213	GLN	0	-0.001	-0.021	30.020	0.017	0.017	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.841	0.926	32.339	0.221	0.221	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.031	0.041	33.564	0.011	0.011	0.000	0.000	0.000	0.000
211	A	216	HIS	0	-0.035	0.004	32.887	0.012	0.012	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.029	-0.003	31.416	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.944	-0.962	31.323	-0.215	-0.215	0.000	0.000	0.000	0.000
214	A	219	ILE	0	-0.011	-0.014	28.918	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	220	VAL	0	-0.005	0.001	26.791	-0.029	-0.029	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.820	-0.923	26.061	-0.319	-0.319	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.075	-0.028	25.540	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.009	0.007	23.500	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.037	0.008	21.435	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.878	0.953	20.895	0.314	0.314	0.000	0.000	0.000	0.000
221	A	226	CYS	0	-0.130	-0.071	21.228	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	227	GLY	0	0.014	0.021	17.517	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.043	-0.012	17.237	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.883	-0.942	15.062	-0.842	-0.842	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.007	-0.008	17.454	0.074	0.074	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.031	-0.012	16.991	0.122	0.122	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.069	0.047	17.862	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.012	-0.017	19.315	0.063	0.063	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.759	-0.858	20.910	-0.306	-0.306	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.002	-0.017	22.876	0.004	0.004	0.000	0.000	0.000	0.000
231	A	236	TRP	0	-0.121	-0.057	24.393	0.025	0.025	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.046	0.029	22.661	0.021	0.021	0.000	0.000	0.000	0.000
233	A	238	GLN	0	-0.094	-0.055	23.728	0.020	0.020	0.000	0.000	0.000	0.000
234	A	239	THR	0	0.040	0.023	21.916	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	240	PRO	0	0.019	0.002	22.592	0.042	0.042	0.000	0.000	0.000	0.000
236	A	241	LEU	0	0.021	0.014	24.988	0.025	0.025	0.000	0.000	0.000	0.000
237	A	242	HIS	0	0.006	0.001	25.384	0.015	0.015	0.000	0.000	0.000	0.000
238	A	243	LEU	0	-0.009	0.008	28.132	0.022	0.022	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.023	0.018	29.567	0.014	0.014	0.000	0.000	0.000	0.000
240	A	245	ALA	0	0.004	0.001	31.202	0.014	0.014	0.000	0.000	0.000	0.000
241	A	246	THR	0	-0.059	-0.062	32.156	0.013	0.013	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.042	-0.017	34.278	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	GLY	0	0.002	0.001	35.262	0.010	0.010	0.000	0.000	0.000	0.000
244	A	249	HIS	0	-0.022	-0.010	34.081	0.010	0.010	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.047	0.018	34.049	-0.014	-0.014	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.874	-0.949	33.818	-0.177	-0.177	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.020	-0.015	29.296	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.004	0.007	29.356	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.970	-0.979	29.068	-0.190	-0.190	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.044	-0.025	26.783	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.015	0.006	24.623	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	257	LEU	0	0.008	0.004	24.018	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	258	LYS	1	0.868	0.932	24.456	0.208	0.208	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.057	-0.025	20.489	-0.042	-0.042	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.004	0.015	19.990	-0.050	-0.050	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.026	-0.015	19.918	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	262	ASP	-1	-0.904	-0.956	19.952	-0.268	-0.268	0.000	0.000	0.000	0.000
258	A	263	VAL	0	0.024	-0.004	21.909	0.012	0.012	0.000	0.000	0.000	0.000
259	A	264	ASN	0	-0.062	-0.038	22.753	0.033	0.033	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.024	0.030	22.624	0.011	0.011	0.000	0.000	0.000	0.000
261	A	266	ARG	1	0.929	0.943	23.466	0.165	0.165	0.000	0.000	0.000	0.000
262	A	267	ASP	-1	-0.724	-0.829	24.220	-0.189	-0.189	0.000	0.000	0.000	0.000
263	A	268	ASN	0	-0.027	-0.039	24.693	0.006	0.006	0.000	0.000	0.000	0.000
264	A	269	ILE	0	-0.132	-0.063	26.900	0.020	0.020	0.000	0.000	0.000	0.000
265	A	270	GLY	0	-0.018	-0.023	27.735	0.016	0.016	0.000	0.000	0.000	0.000
266	A	271	HIS	1	0.868	0.931	28.796	0.148	0.148	0.000	0.000	0.000	0.000
267	A	272	THR	0	0.077	0.031	27.791	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	273	PRO	0	0.007	0.002	27.141	0.009	0.009	0.000	0.000	0.000	0.000
269	A	274	LEU	0	0.043	0.016	29.979	0.005	0.005	0.000	0.000	0.000	0.000
270	A	275	HIS	0	-0.020	-0.013	32.021	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.034	-0.012	30.455	0.008	0.008	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.018	0.019	34.426	0.005	0.005	0.000	0.000	0.000	0.000
273	A	278	ALA	0	0.020	0.004	36.269	0.006	0.006	0.000	0.000	0.000	0.000
274	A	279	TRP	0	-0.023	-0.005	37.434	0.007	0.007	0.000	0.000	0.000	0.000
275	A	280	ALA	0	-0.036	-0.026	38.418	0.006	0.006	0.000	0.000	0.000	0.000
276	A	281	GLY	0	-0.014	0.009	40.144	0.001	0.001	0.000	0.000	0.000	0.000
277	A	282	HIS	0	-0.029	0.006	37.220	0.005	0.005	0.000	0.000	0.000	0.000
278	A	283	LEU	0	0.005	-0.020	40.150	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	284	GLU	-1	-0.886	-0.942	39.291	-0.121	-0.121	0.000	0.000	0.000	0.000
280	A	285	ILE	0	-0.006	-0.001	34.516	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	286	VAL	0	0.001	0.002	35.448	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.937	-0.968	36.308	-0.097	-0.097	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.052	-0.020	32.595	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	LEU	0	0.013	0.001	29.964	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	290	LEU	0	0.001	0.007	31.739	0.000	0.000	0.000	0.000	0.000	0.000
286	A	291	LYS	1	0.920	0.978	33.440	0.148	0.148	0.000	0.000	0.000	0.000
287	A	292	HIS	0	-0.071	-0.040	25.433	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	293	GLY	0	-0.042	-0.011	28.821	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.023	0.014	28.821	-0.009	-0.009	0.000	0.000	0.000	0.000
290	A	295	ASP	-1	-0.926	-0.973	27.663	-0.090	-0.090	0.000	0.000	0.000	0.000
291	A	296	VAL	0	-0.004	0.000	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	ASN	0	-0.055	-0.025	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.002	0.010	30.331	0.005	0.005	0.000	0.000	0.000	0.000
294	A	299	GLN	0	-0.022	-0.026	31.549	0.003	0.003	0.000	0.000	0.000	0.000
295	A	300	ASP	-1	-0.805	-0.888	30.957	-0.095	-0.095	0.000	0.000	0.000	0.000
296	A	301	LYS	1	0.886	0.939	30.484	0.107	0.107	0.000	0.000	0.000	0.000
297	A	302	PHE	0	-0.119	-0.074	32.065	0.008	0.008	0.000	0.000	0.000	0.000
298	A	303	GLY	0	-0.045	-0.005	34.580	0.006	0.006	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.935	0.974	35.889	0.071	0.071	0.000	0.000	0.000	0.000
300	A	305	THR	0	-0.009	-0.001	35.940	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	306	PRO	0	0.010	-0.017	34.674	0.000	0.000	0.000	0.000	0.000	0.000
302	A	307	PHE	0	0.007	0.010	37.446	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.821	-0.917	40.353	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	309	LEU	0	-0.049	-0.031	36.312	0.000	0.000	0.000	0.000	0.000	0.000
305	A	310	ALA	0	-0.003	0.016	40.936	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.009	0.015	43.263	0.002	0.002	0.000	0.000	0.000	0.000
307	A	312	ASP	-1	-0.935	-0.963	43.639	-0.064	-0.064	0.000	0.000	0.000	0.000
308	A	313	ASN	0	-0.095	-0.042	42.063	0.004	0.004	0.000	0.000	0.000	0.000
309	A	314	GLY	0	-0.053	-0.016	46.030	0.000	0.000	0.000	0.000	0.000	0.000
310	A	315	ASN	0	-0.073	-0.048	42.924	0.002	0.002	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.927	-0.979	46.538	-0.055	-0.055	0.000	0.000	0.000	0.000
312	A	317	ASP	-1	-0.862	-0.930	47.244	-0.070	-0.070	0.000	0.000	0.000	0.000
313	A	318	ILE	0	-0.021	-0.014	41.323	0.000	0.000	0.000	0.000	0.000	0.000
314	A	319	ALA	0	0.024	0.010	43.064	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.988	-0.977	44.277	-0.055	-0.055	0.000	0.000	0.000	0.000
316	A	321	VAL	0	-0.019	-0.021	41.243	0.002	0.002	0.000	0.000	0.000	0.000
317	A	322	LEU	0	-0.022	-0.008	37.756	0.000	0.000	0.000	0.000	0.000	0.000
318	A	323	GLN	0	-0.022	-0.002	41.324	0.002	0.002	0.000	0.000	0.000	0.000
319	A	324	LYS	1	0.870	0.943	43.789	0.062	0.062	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.025	-0.007	38.745	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:HIS)