FMO DATABASE

FMODB ID: NNQYQ

Calculation Name: 4DKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name: {(4z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: CR2

PDB ID: 4DKN

Chain ID: A

ChEMBL ID:

UniProt ID: C3YKQ3

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	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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2687936.502302
FMO2-HF: Nuclear repulsion	2601755.337493
FMO2-HF: Total energy	-86181.16481
FMO2-MP2: Total energy	-86431.164788

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:PRO)

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

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.
-6.114	-0.273	4.125	-3.814	-6.152	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.009

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	PRO	0	-0.003	-0.002	3.228	-3.218	-0.392	0.102	-1.545	-1.383	0.000
4	A	5	ALA	0	-0.032	-0.018	5.388	0.577	0.663	-0.001	-0.004	-0.080	0.000
5	A	6	THR	0	-0.040	-0.051	7.422	0.355	0.355	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.033	0.035	8.659	-0.401	-0.401	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.807	-0.875	11.288	-0.590	-0.590	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.003	-0.004	14.507	-0.048	-0.048	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.051	-0.037	17.247	0.032	0.032	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.010	-0.001	20.367	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	12	HIS	1	0.835	0.899	22.215	0.334	0.334	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.042	0.018	26.282	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.019	-0.024	29.254	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.035	0.003	30.584	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.029	-0.054	34.348	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.010	0.003	36.992	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.026	0.001	36.762	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.879	-0.935	31.840	-0.182	-0.182	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.087	-0.046	26.493	0.008	0.008	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.786	-0.877	26.340	-0.267	-0.267	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.050	-0.016	24.506	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.053	0.032	21.395	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.005	0.001	19.690	0.036	0.036	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.029	0.022	15.971	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.065	-0.020	14.407	0.085	0.085	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.968	0.995	11.730	0.362	0.362	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.036	0.008	11.157	0.106	0.106	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.853	-0.913	10.487	-0.497	-0.497	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.020	-0.001	6.508	0.108	0.108	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.059	-0.038	8.765	0.180	0.180	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.040	-0.022	11.546	0.081	0.081	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.013	0.008	13.283	0.045	0.045	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.089	-0.028	14.695	0.036	0.036	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.016	0.000	13.948	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.044	-0.022	15.571	0.084	0.084	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.013	0.003	16.149	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.016	0.019	18.282	0.049	0.049	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.004	0.017	20.349	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.908	0.925	22.678	0.241	0.241	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.048	-0.044	25.751	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.022	-0.036	26.242	0.013	0.013	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.893	0.954	29.206	0.183	0.183	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.016	0.018	32.557	0.010	0.010	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.027	-0.011	32.984	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.006	0.003	29.406	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.923	0.950	33.842	0.145	0.145	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.041	0.027	30.504	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.001	-0.008	33.959	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.024	0.006	30.359	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.010	-0.011	28.959	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.005	0.012	29.130	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.048	-0.033	25.239	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.035	0.012	24.409	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.029	0.002	22.798	0.021	0.021	0.000	0.000	0.000	0.000
55	A	56	HIS	0	0.002	-0.011	21.553	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.001	0.012	19.881	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	60	CR2	1	0.188	0.273	15.611	0.087	0.087	0.000	0.000	0.000	0.000
58	A	61	TYR	-1	0.026	-0.137	11.825	-0.699	-0.699	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.097	-0.081	13.512	0.011	0.011	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.031	-0.001	7.946	0.167	0.167	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.042	-0.053	8.974	-0.357	-0.357	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.038	0.001	11.164	0.166	0.166	0.000	0.000	0.000	0.000
63	A	66	PRO	0	-0.002	0.040	11.961	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.003	-0.042	13.036	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.078	-0.041	15.844	0.022	0.022	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.810	-0.871	17.427	0.043	0.043	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.030	0.034	13.344	0.064	0.064	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.016	0.014	8.885	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.020	-0.006	10.971	0.045	0.045	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.027	-0.005	11.261	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	74	PHE	0	0.014	-0.001	11.135	0.019	0.019	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.016	0.003	7.636	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.036	-0.015	6.482	-0.240	-0.240	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.010	0.013	7.510	0.120	0.120	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.012	0.012	3.640	0.562	0.990	0.003	-0.104	-0.327	0.000
76	A	79	LEU	0	-0.045	-0.015	2.237	-1.286	-1.259	2.966	-1.202	-1.791	-0.003
77	A	80	GLU	-1	-0.878	-0.926	3.901	2.348	2.574	-0.001	0.000	-0.225	0.000
78	A	81	GLY	0	-0.017	0.005	5.377	0.086	0.086	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.072	-0.030	6.750	0.013	0.013	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.060	0.014	8.719	-0.327	-0.327	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.016	-0.004	10.598	0.117	0.117	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.010	0.011	14.060	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.026	-0.015	16.580	0.035	0.035	0.000	0.000	0.000	0.000
84	A	87	TYR	0	0.005	0.006	19.104	0.004	0.004	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.854	0.919	19.415	0.363	0.363	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.019	0.015	25.284	0.004	0.004	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.029	-0.018	25.520	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.860	-0.933	30.806	-0.110	-0.110	0.000	0.000	0.000	0.000
89	A	92	PHE	0	-0.015	-0.019	31.561	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.803	-0.888	36.267	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.852	-0.912	39.431	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.023	0.012	40.146	0.003	0.003	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.000	0.025	37.371	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.811	0.901	34.572	0.114	0.114	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.009	-0.005	28.428	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.002	0.015	28.734	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.010	-0.019	23.435	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.842	-0.908	22.401	-0.240	-0.240	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.005	-0.007	17.595	0.008	0.008	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.918	0.954	16.351	0.323	0.323	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.008	-0.022	11.424	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.023	-0.002	10.789	0.094	0.094	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.003	-0.005	5.374	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.899	-0.939	6.565	-0.556	-0.556	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.032	0.022	3.039	-0.279	0.121	0.127	-0.157	-0.371	0.000
106	A	109	SER	0	-0.009	-0.009	2.691	-4.071	-2.076	0.863	-1.090	-1.769	-0.008
107	A	110	HIS	0	-0.043	-0.009	3.241	0.657	0.510	0.066	0.288	-0.206	0.000
108	A	111	ILE	0	0.006	0.001	6.843	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.853	0.911	9.004	0.942	0.942	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.010	0.002	12.530	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.868	-0.904	15.166	-0.310	-0.310	0.000	0.000	0.000	0.000
112	A	115	MET	0	-0.004	-0.014	17.144	0.028	0.028	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.854	0.922	21.163	0.258	0.258	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.026	-0.025	23.814	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	MET	0	0.006	0.014	27.346	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.028	0.003	30.845	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.054	-0.027	33.356	0.007	0.007	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.071	0.031	37.079	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.023	0.000	33.850	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.063	0.044	39.676	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.933	-0.966	42.213	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.896	-0.952	43.907	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.020	0.014	41.891	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.023	-0.014	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.029	0.018	34.687	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.015	0.005	37.122	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.002	0.005	39.326	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.085	-0.048	37.054	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.009	0.009	38.102	0.003	0.003	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.064	-0.025	32.934	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.000	0.001	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.835	-0.899	30.630	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.008	-0.009	27.893	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.729	-0.785	30.472	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.017	0.007	28.114	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	139	CYS	0	0.002	-0.007	26.659	0.010	0.010	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.005	-0.001	26.169	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.029	-0.002	23.239	0.001	0.001	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.941	0.977	24.858	0.096	0.096	0.000	0.000	0.000	0.000
140	A	143	LYN	0	-0.003	0.016	18.793	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.008	-0.013	23.391	0.022	0.022	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.006	0.001	18.292	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.005	0.010	23.171	0.012	0.012	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.017	-0.014	23.530	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.043	0.007	22.301	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.024	0.019	18.547	0.024	0.024	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.011	0.017	18.918	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.006	0.021	16.670	0.025	0.025	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.005	0.000	20.697	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.770	-0.853	22.082	-0.247	-0.247	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.031	-0.014	24.716	0.009	0.009	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.001	-0.023	24.328	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.825	-0.888	28.660	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	157	TRP	0	0.002	0.000	26.078	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.017	-0.049	30.955	0.010	0.010	0.000	0.000	0.000	0.000
156	A	159	TYR	0	-0.012	-0.004	29.008	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.036	-0.046	33.803	0.005	0.005	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.013	-0.004	36.259	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.037	0.018	38.992	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.040	-0.025	41.010	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.029	0.019	41.915	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.910	0.965	42.020	0.079	0.079	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.818	0.872	36.280	0.106	0.106	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.065	-0.058	35.514	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.884	0.907	35.295	0.090	0.090	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.009	0.013	32.033	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.867	0.939	32.181	0.116	0.116	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.020	-0.016	26.773	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.029	-0.005	27.641	0.008	0.008	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.009	-0.028	22.159	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.058	-0.031	22.655	0.032	0.032	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.023	-0.037	17.013	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.009	-0.003	18.665	0.032	0.032	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.016	-0.012	12.304	-0.052	-0.052	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.878	-0.932	13.349	-0.323	-0.323	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.784	0.883	11.399	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.029	-0.033	16.233	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.002	0.013	15.413	0.032	0.032	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.052	-0.018	17.693	0.027	0.027	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.029	0.005	19.937	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.828	-0.889	20.546	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.008	0.014	23.129	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.016	-0.017	26.355	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.798	0.871	18.311	0.014	0.014	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.886	0.930	20.460	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.005	0.023	22.374	-0.034	-0.034	0.000	0.000	0.000	0.000
187	A	190	PRO	0	-0.004	-0.026	24.904	0.011	0.011	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.022	0.004	19.606	0.012	0.012	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.017	-0.003	22.984	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.016	0.001	19.489	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	TYR	0	-0.001	0.016	22.476	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.823	0.876	18.144	0.331	0.331	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.837	0.917	23.186	0.200	0.200	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.037	-0.011	22.911	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	198	HIS	0	0.005	0.003	23.979	0.030	0.030	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.014	-0.004	24.817	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.950	0.988	26.418	0.218	0.218	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.011	0.007	27.599	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.039	0.026	29.947	0.015	0.015	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.930	0.947	31.434	0.131	0.131	0.000	0.000	0.000	0.000
201	A	204	THR	0	0.017	0.015	30.978	0.004	0.004	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.895	-0.921	25.834	-0.242	-0.242	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.004	0.005	25.246	0.018	0.018	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.004	-0.015	22.046	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.028	-0.014	20.256	0.032	0.032	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.827	-0.866	20.318	-0.319	-0.319	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.807	-0.913	18.649	-0.371	-0.371	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.812	0.858	18.754	0.237	0.237	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.726	-0.860	16.164	-0.472	-0.472	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.965	0.981	18.991	0.131	0.131	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.032	0.024	18.506	0.012	0.012	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.038	-0.040	20.405	0.020	0.020	0.000	0.000	0.000	0.000
213	A	216	TYR	0	-0.017	-0.042	18.537	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.946	-0.977	24.447	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.031	-0.019	26.542	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.006	0.021	29.636	0.002	0.002	0.000	0.000	0.000	0.000

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