FMO DATABASE

FMODB ID: 89MYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2685556.710656
FMO2-HF: Nuclear repulsion	2599376.190773
FMO2-HF: Total energy	-86180.519883
FMO2-MP2: Total energy	-86430.455981

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.
-4.763	0.033	3.6	-2.901	-5.497	-0.009

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 : 0.005 / q_NPA : -0.018

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	-0.005	-0.004	3.108	-3.127	-0.585	0.119	-1.381	-1.281	-0.002
4	A	5	ALA	0	-0.037	-0.020	5.623	0.646	0.646	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.045	-0.055	7.531	0.355	0.355	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.025	0.039	8.839	-0.393	-0.393	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.803	-0.888	11.456	-0.601	-0.601	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.009	-0.007	14.643	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.041	-0.035	17.379	0.030	0.030	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.019	-0.008	20.473	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	HIS	1	0.823	0.895	22.840	0.308	0.308	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.034	0.021	26.381	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.006	-0.001	29.373	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.010	0.011	30.910	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.040	-0.059	34.473	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.010	0.005	37.065	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.026	-0.004	36.873	0.000	0.000	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.889	-0.960	32.290	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.089	-0.044	26.614	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.793	-0.877	26.385	-0.258	-0.258	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.052	-0.022	24.658	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.049	0.032	21.555	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.003	-0.002	19.825	0.035	0.035	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.028	0.020	16.138	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.057	-0.014	14.596	0.082	0.082	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.964	0.990	11.967	0.375	0.375	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.037	0.009	11.185	0.110	0.110	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.877	-0.923	10.403	-0.512	-0.512	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.012	-0.006	6.472	0.117	0.117	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.000	-0.001	9.503	0.091	0.091	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.084	-0.043	11.526	0.087	0.087	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.009	0.003	13.230	0.050	0.050	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.087	-0.026	14.559	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.038	0.014	13.944	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.047	-0.020	15.556	0.084	0.084	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.025	0.009	16.375	-0.087	-0.087	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.004	0.006	18.496	0.041	0.041	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.007	0.004	20.531	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.986	0.977	22.853	0.231	0.231	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.055	-0.049	25.900	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.024	-0.036	26.383	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.896	0.949	29.326	0.171	0.171	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.016	0.017	32.676	0.010	0.010	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.032	-0.011	33.132	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.004	0.005	29.583	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.920	0.950	34.001	0.137	0.137	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.044	0.030	30.555	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.004	-0.004	33.995	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.020	0.003	30.543	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.029	0.010	29.149	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.011	0.010	29.323	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.029	-0.022	25.401	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.054	0.005	24.561	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.025	-0.010	22.945	0.019	0.019	0.000	0.000	0.000	0.000
55	A	56	HIS	0	0.005	-0.014	21.740	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.010	0.015	20.064	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	60	CR2	1	0.190	0.279	15.621	0.082	0.082	0.000	0.000	0.000	0.000
58	A	61	TYR	-1	0.028	-0.127	12.001	-0.651	-0.651	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.100	-0.081	13.528	0.018	0.018	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.038	0.007	7.894	0.145	0.145	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.039	-0.055	8.974	-0.350	-0.350	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.018	0.008	11.092	0.153	0.153	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.005	0.045	11.941	0.015	0.015	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.005	-0.042	13.023	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.091	-0.049	15.834	0.018	0.018	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.871	-0.915	17.435	0.079	0.079	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.031	0.033	13.334	0.063	0.063	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.009	0.013	8.911	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.018	-0.008	10.963	0.045	0.045	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.013	-0.013	11.299	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	PHE	0	0.016	0.001	11.254	0.042	0.042	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.001	-0.009	7.560	0.005	0.005	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.013	0.001	6.606	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.013	-0.005	7.686	0.249	0.249	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.020	0.020	3.521	0.534	0.983	0.004	-0.116	-0.337	0.000
76	A	79	LEU	0	-0.050	-0.016	2.326	-0.640	-1.014	2.779	-0.620	-1.786	-0.002
77	A	80	GLU	-1	-0.942	-0.977	4.094	2.538	2.759	-0.001	-0.003	-0.217	0.000
78	A	81	GLY	0	-0.023	0.003	5.516	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.043	-0.010	6.853	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.033	-0.001	8.773	-0.301	-0.301	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.026	-0.017	10.654	0.095	0.095	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.000	0.017	14.100	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.023	-0.015	16.521	0.035	0.035	0.000	0.000	0.000	0.000
84	A	87	TYR	0	0.007	0.010	19.100	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.857	0.920	19.556	0.322	0.322	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.017	0.016	25.273	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.033	-0.020	25.778	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.913	-0.969	30.779	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	92	PHE	0	-0.015	-0.020	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.824	-0.914	36.231	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.843	-0.903	39.500	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.004	0.007	40.104	0.002	0.002	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.016	0.013	37.313	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.900	0.950	34.532	0.101	0.101	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.014	0.000	28.273	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.009	0.008	28.697	0.001	0.001	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.014	-0.019	23.610	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.915	-0.968	22.363	-0.211	-0.211	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.015	-0.003	17.450	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.981	0.980	16.318	0.305	0.305	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.018	-0.030	11.501	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.038	-0.003	11.117	0.089	0.089	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.014	-0.008	5.723	-0.138	-0.138	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.875	-0.922	6.714	-0.605	-0.605	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.004	-0.001	3.027	-0.215	0.184	0.105	-0.157	-0.346	0.000
106	A	109	SER	0	-0.025	-0.014	2.863	-3.397	-1.859	0.553	-0.749	-1.343	-0.005
107	A	110	HIS	0	-0.007	0.012	3.393	0.457	0.478	0.041	0.125	-0.187	0.000
108	A	111	ILE	0	0.003	-0.004	6.953	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.851	0.929	9.107	0.928	0.928	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.006	-0.004	12.601	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.860	-0.901	15.256	-0.297	-0.297	0.000	0.000	0.000	0.000
112	A	115	MET	0	-0.015	-0.020	17.341	0.029	0.029	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.908	0.971	21.244	0.241	0.241	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.019	-0.025	23.964	0.003	0.003	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.006	0.014	27.278	0.006	0.006	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.031	0.003	30.774	0.002	0.002	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.047	-0.021	33.285	0.006	0.006	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.057	0.023	37.012	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.018	0.004	33.738	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.055	0.038	39.705	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.922	-0.965	42.375	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.896	-0.946	44.065	-0.082	-0.082	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.012	0.009	42.063	0.001	0.001	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.029	-0.016	38.585	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.039	0.022	35.041	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.015	0.004	37.300	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.012	0.002	39.496	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.106	-0.063	37.345	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.003	0.008	38.296	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.063	-0.025	33.128	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.027	-0.012	35.117	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.887	-0.932	31.144	-0.156	-0.156	0.000	0.000	0.000	0.000
133	A	136	GLN	0	-0.011	-0.006	28.142	0.001	0.001	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.730	-0.804	30.519	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.049	-0.012	28.021	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.047	-0.028	26.821	0.007	0.007	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.033	0.011	26.169	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.029	-0.005	23.282	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.933	0.975	24.902	0.075	0.075	0.000	0.000	0.000	0.000
140	A	143	LYN	0	0.010	0.029	18.580	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.035	-0.023	23.467	0.021	0.021	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.010	-0.004	18.033	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.014	0.010	23.287	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.022	-0.012	23.650	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.049	0.007	21.886	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.025	0.021	18.637	0.025	0.025	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.024	0.027	19.022	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.012	0.015	16.981	0.023	0.023	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.000	0.001	20.787	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.796	-0.880	22.255	-0.208	-0.208	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.028	-0.009	24.767	0.007	0.007	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.014	-0.032	24.228	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.846	-0.915	28.673	-0.104	-0.104	0.000	0.000	0.000	0.000
154	A	157	TRP	0	-0.007	-0.010	26.050	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.017	-0.047	30.928	0.009	0.009	0.000	0.000	0.000	0.000
156	A	159	TYR	0	-0.009	0.004	29.294	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.041	-0.039	34.010	0.003	0.003	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.008	-0.005	36.477	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.042	0.019	39.207	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.028	-0.012	41.232	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.030	0.016	42.064	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.901	0.955	42.155	0.073	0.073	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.813	0.879	36.440	0.096	0.096	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.059	-0.056	35.724	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.896	0.925	35.252	0.082	0.082	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.020	0.018	31.930	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.912	0.982	32.466	0.099	0.099	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.014	-0.014	26.674	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.032	-0.007	27.692	0.007	0.007	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.015	-0.006	22.158	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.050	-0.029	22.696	0.029	0.029	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.023	-0.036	17.070	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.004	0.003	18.705	0.033	0.033	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.000	-0.020	12.523	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.881	-0.941	13.733	-0.249	-0.249	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.846	0.937	11.747	-0.222	-0.222	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.044	-0.045	16.375	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	181	PHE	0	-0.004	0.015	15.155	0.038	0.038	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.045	-0.023	17.864	0.026	0.026	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.041	0.026	19.933	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.829	-0.896	20.744	0.039	0.039	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.008	0.012	23.333	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.023	-0.022	26.440	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.802	0.880	18.548	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.943	0.969	20.922	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.030	0.045	22.372	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	190	PRO	0	-0.017	-0.033	24.901	0.008	0.008	0.000	0.000	0.000	0.000
188	A	191	VAL	0	0.002	0.017	19.564	0.011	0.011	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.016	-0.004	22.978	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.020	0.004	19.577	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	TYR	0	0.003	0.015	22.465	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.844	0.891	18.301	0.295	0.295	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.882	0.941	23.095	0.182	0.182	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.009	0.002	22.985	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	198	HIS	0	0.000	0.009	23.799	0.029	0.029	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.031	0.003	24.988	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.945	0.988	26.692	0.212	0.212	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.013	0.004	27.819	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.052	0.035	30.161	0.015	0.015	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.970	0.967	31.627	0.122	0.122	0.000	0.000	0.000	0.000
201	A	204	THR	0	-0.002	0.002	31.165	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.930	-0.948	25.878	-0.243	-0.243	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.011	0.002	25.352	0.017	0.017	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.018	0.009	22.240	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.032	-0.014	20.319	0.033	0.033	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.838	-0.884	20.396	-0.321	-0.321	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.818	-0.941	18.793	-0.365	-0.365	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.814	0.884	18.663	0.230	0.230	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.772	-0.889	16.064	-0.447	-0.447	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.960	0.980	18.931	0.117	0.117	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.032	0.023	18.551	0.011	0.011	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.032	-0.036	20.393	0.018	0.018	0.000	0.000	0.000	0.000
213	A	216	TYR	0	-0.024	-0.038	18.540	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.947	-0.980	24.439	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.030	-0.017	26.700	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.004	0.020	29.624	0.001	0.001	0.000	0.000	0.000	0.000

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