FMO DATABASE

FMODB ID: JQG59

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2688287.609428
FMO2-HF: Nuclear repulsion	2602106.098795
FMO2-HF: Total energy	-86181.510633
FMO2-MP2: Total energy	-86431.596564

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.
-7.736	-1.792	6.759	-4.6	-8.101	-0.027

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	-0.010	-0.004	2.910	-3.244	-0.198	0.307	-1.714	-1.639	-0.006
4	A	5	ALA	0	-0.025	-0.016	5.237	0.576	0.654	-0.001	-0.004	-0.072	0.000
5	A	6	THR	0	-0.039	-0.046	7.483	0.311	0.311	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.026	0.024	8.571	-0.388	-0.388	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.809	-0.883	11.156	-0.589	-0.589	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.009	0.011	14.217	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.053	-0.044	17.062	0.034	0.034	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.012	0.014	20.240	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	HIS	1	0.785	0.875	22.238	0.350	0.350	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.088	0.042	26.032	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.001	-0.034	29.186	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.025	-0.001	30.333	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.018	-0.041	34.219	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.001	0.010	36.656	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.026	-0.013	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.802	-0.877	31.721	-0.194	-0.194	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.038	-0.026	26.250	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.798	-0.882	26.078	-0.269	-0.269	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.043	-0.008	24.393	0.018	0.018	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.053	0.040	21.160	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	24	GLY	0	-0.001	-0.005	19.491	0.035	0.035	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.028	0.014	15.853	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.042	-0.016	14.357	0.079	0.079	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.955	0.991	11.783	0.332	0.332	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.030	0.007	11.197	0.096	0.096	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.838	-0.904	10.347	-0.485	-0.485	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.020	-0.003	6.435	0.090	0.090	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.066	-0.049	9.068	0.177	0.177	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.025	-0.010	11.723	0.075	0.075	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.016	0.019	13.473	0.035	0.035	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.067	-0.026	14.346	0.058	0.058	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.016	0.004	13.999	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.044	-0.021	15.593	0.081	0.081	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.023	0.006	16.108	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.005	0.014	18.162	0.048	0.048	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.012	0.016	20.057	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.902	0.932	22.490	0.234	0.234	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.046	-0.041	25.594	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.025	-0.032	26.234	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.788	0.885	29.125	0.206	0.206	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.006	0.008	32.414	0.009	0.009	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.002	0.006	32.917	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.016	0.000	29.296	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.881	0.940	33.704	0.153	0.153	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.062	0.035	30.532	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.013	-0.005	33.690	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.007	-0.002	30.365	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.017	-0.018	28.799	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.014	0.020	28.668	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.044	-0.026	24.844	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.024	0.007	23.974	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.042	0.012	22.488	0.023	0.023	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.024	-0.007	21.318	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.014	0.011	19.424	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	60	CR2	1	0.150	0.211	15.586	0.115	0.115	0.000	0.000	0.000	0.000
58	A	61	TYR	-1	0.004	-0.129	11.712	-0.708	-0.708	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.080	-0.066	12.934	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	63	GLN	0	0.028	-0.003	8.090	0.186	0.186	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.038	-0.048	9.134	-0.331	-0.331	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.035	-0.003	11.184	0.149	0.149	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.004	0.041	12.494	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	67	TYR	0	-0.011	-0.041	13.395	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	PRO	0	-0.089	-0.045	15.960	0.024	0.024	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.798	-0.869	17.651	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.017	0.024	13.757	0.063	0.063	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.024	0.019	9.079	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.019	-0.012	11.067	0.039	0.039	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.008	-0.012	10.952	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	74	PHE	0	0.011	-0.001	10.749	0.019	0.019	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.026	0.014	7.380	-0.108	-0.108	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.036	-0.016	6.129	-0.411	-0.411	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.016	0.017	7.091	0.114	0.114	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.010	0.014	3.004	0.398	1.161	0.048	-0.193	-0.618	-0.001
76	A	79	LEU	0	-0.049	-0.021	2.226	-2.144	-1.668	3.149	-1.529	-2.095	-0.004
77	A	80	GLU	-1	-0.858	-0.919	3.733	2.136	2.350	-0.001	0.027	-0.240	0.000
78	A	81	GLY	0	-0.032	-0.001	5.086	0.155	0.155	0.000	0.000	0.000	0.000
79	A	82	SER	0	-0.103	-0.059	6.503	0.046	0.046	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.009	-0.020	8.117	-0.426	-0.426	0.000	0.000	0.000	0.000
81	A	84	TYR	0	-0.009	-0.012	10.558	0.133	0.133	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.024	0.003	13.830	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.025	-0.012	16.593	0.042	0.042	0.000	0.000	0.000	0.000
84	A	87	TYR	0	0.021	0.007	18.996	0.013	0.013	0.000	0.000	0.000	0.000
85	A	88	ARG	1	0.837	0.918	19.283	0.395	0.395	0.000	0.000	0.000	0.000
86	A	89	VAL	0	0.013	0.011	25.255	0.005	0.005	0.000	0.000	0.000	0.000
87	A	90	PHE	0	-0.018	-0.008	25.071	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.854	-0.932	30.674	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	92	PHE	0	-0.005	-0.010	31.493	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.820	-0.895	36.584	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.819	-0.893	39.185	-0.118	-0.118	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.020	0.018	40.460	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.019	-0.005	37.347	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.804	0.899	34.552	0.124	0.124	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.003	-0.005	28.036	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.007	0.008	28.609	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.035	-0.027	23.848	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.836	-0.898	22.205	-0.260	-0.260	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.005	-0.004	17.522	0.015	0.015	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.890	0.933	16.331	0.334	0.334	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.012	-0.016	11.259	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.032	-0.008	10.359	0.115	0.115	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.014	-0.002	5.177	-0.145	-0.145	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.891	-0.941	6.321	-0.556	-0.556	0.000	0.000	0.000	0.000
105	A	108	GLY	0	0.031	0.020	3.079	-0.390	-0.018	0.123	-0.114	-0.381	0.000
106	A	109	SER	0	-0.013	-0.002	2.406	-4.390	-2.811	3.046	-1.787	-2.838	-0.016
107	A	110	HIS	0	-0.051	-0.011	3.138	1.002	0.418	0.088	0.714	-0.218	0.000
108	A	111	ILE	0	0.007	0.001	6.528	-0.275	-0.275	0.000	0.000	0.000	0.000
109	A	112	LYS	1	0.848	0.905	8.720	0.969	0.969	0.000	0.000	0.000	0.000
110	A	113	ALA	0	0.013	0.000	12.208	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	114	ASP	-1	-0.854	-0.902	14.903	-0.311	-0.311	0.000	0.000	0.000	0.000
112	A	115	MET	0	0.016	-0.004	16.777	0.007	0.007	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.870	0.933	20.862	0.279	0.279	0.000	0.000	0.000	0.000
114	A	117	LEU	0	-0.033	-0.014	23.246	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.009	0.011	26.740	0.007	0.007	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.029	0.009	30.400	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	120	SER	0	-0.053	-0.022	33.192	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.064	0.028	37.000	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	PHE	0	-0.014	0.005	33.539	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	PRO	0	0.038	0.035	39.474	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.944	-0.975	41.815	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.849	-0.940	43.493	-0.092	-0.092	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.059	0.044	41.764	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.047	-0.022	38.476	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.027	0.014	34.453	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	MET	0	0.002	0.014	36.699	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	THR	0	-0.004	-0.013	39.146	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	131	SER	0	-0.086	-0.041	36.918	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	GLN	0	0.000	0.000	37.941	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.043	-0.012	32.800	0.004	0.004	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.013	-0.003	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.809	-0.874	30.140	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	136	GLN	0	0.006	-0.009	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.722	-0.783	30.124	-0.137	-0.137	0.000	0.000	0.000	0.000
135	A	138	GLY	0	-0.020	0.005	28.195	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.022	0.000	26.837	0.011	0.011	0.000	0.000	0.000	0.000
137	A	140	VAL	0	0.010	-0.005	26.333	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.031	-0.004	23.197	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	142	LYS	1	0.949	0.981	24.802	0.115	0.115	0.000	0.000	0.000	0.000
140	A	143	LYN	0	0.010	0.027	18.399	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.020	-0.021	23.176	0.026	0.026	0.000	0.000	0.000	0.000
142	A	145	TYR	0	0.022	0.012	17.906	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	146	LEU	0	0.016	0.008	22.677	0.015	0.015	0.000	0.000	0.000	0.000
144	A	147	ASN	0	-0.019	-0.018	23.075	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ASN	0	0.030	0.007	22.225	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	149	ASN	0	0.044	0.035	18.251	0.028	0.028	0.000	0.000	0.000	0.000
147	A	150	THR	0	0.008	0.014	18.281	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.027	0.001	16.315	0.028	0.028	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.018	0.004	20.416	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.776	-0.859	22.122	-0.278	-0.278	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.014	0.001	24.483	0.014	0.014	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.001	-0.017	24.220	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.824	-0.893	28.685	-0.134	-0.134	0.000	0.000	0.000	0.000
154	A	157	TRP	0	0.000	0.008	25.675	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	158	SER	0	-0.006	-0.043	30.925	0.009	0.009	0.000	0.000	0.000	0.000
156	A	159	TYR	0	-0.004	0.000	28.696	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.035	-0.045	33.490	0.005	0.005	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.013	-0.003	35.984	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	162	GLN	0	0.038	0.012	38.784	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.049	-0.023	40.875	0.005	0.005	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.026	0.015	42.051	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.910	0.963	41.962	0.083	0.083	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.808	0.868	35.930	0.113	0.113	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.058	-0.057	35.310	0.003	0.003	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.876	0.910	34.976	0.098	0.098	0.000	0.000	0.000	0.000
166	A	169	ALA	0	0.000	0.002	31.886	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.878	0.939	31.444	0.133	0.133	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.019	-0.013	26.794	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.053	-0.033	27.264	0.010	0.010	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.001	-0.025	22.113	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.062	-0.035	22.386	0.035	0.035	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.026	-0.039	16.758	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.002	0.002	18.289	0.030	0.030	0.000	0.000	0.000	0.000
174	A	177	PHE	0	0.028	0.003	11.854	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.822	-0.880	12.600	-0.399	-0.399	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.813	0.903	11.038	0.036	0.036	0.000	0.000	0.000	0.000
177	A	180	PRO	0	-0.038	-0.040	16.040	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.005	0.006	15.277	0.027	0.027	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.031	-0.014	17.347	0.040	0.040	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.016	0.009	19.718	0.010	0.010	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.838	-0.891	20.417	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.011	0.016	23.014	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.005	-0.012	26.221	0.004	0.004	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.795	0.875	18.184	0.067	0.067	0.000	0.000	0.000	0.000
185	A	188	LYS	1	0.900	0.938	20.249	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	189	GLN	0	-0.014	0.000	22.306	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	190	PRO	0	-0.007	-0.018	24.806	0.012	0.012	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.019	0.000	19.719	0.014	0.014	0.000	0.000	0.000	0.000
189	A	192	PHE	0	-0.010	0.012	23.001	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	193	VAL	0	0.016	-0.002	19.608	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	194	TYR	0	0.012	0.020	22.634	0.002	0.002	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.829	0.878	18.192	0.356	0.356	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.781	0.878	23.187	0.215	0.215	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.018	-0.005	22.719	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	198	HIS	0	0.018	0.011	24.172	0.030	0.030	0.000	0.000	0.000	0.000
196	A	199	VAL	0	0.013	-0.003	24.695	-0.021	-0.021	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.934	0.972	25.990	0.222	0.222	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.036	0.018	27.359	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.033	0.019	29.738	0.016	0.016	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.880	0.932	31.237	0.135	0.135	0.000	0.000	0.000	0.000
201	A	204	THR	0	0.008	0.008	31.159	0.005	0.005	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.893	-0.932	25.810	-0.237	-0.237	0.000	0.000	0.000	0.000
203	A	206	VAL	0	-0.010	0.001	25.181	0.018	0.018	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.002	-0.013	22.213	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.031	-0.009	19.824	0.030	0.030	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.857	-0.896	20.354	-0.309	-0.309	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.780	-0.888	18.803	-0.391	-0.391	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.832	0.881	18.610	0.242	0.242	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.775	-0.876	15.958	-0.514	-0.514	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.944	0.966	18.878	0.155	0.155	0.000	0.000	0.000	0.000
211	A	214	ALA	0	0.039	0.025	18.562	0.017	0.017	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.050	-0.042	20.405	0.021	0.021	0.000	0.000	0.000	0.000
213	A	216	TYR	0	-0.020	-0.044	18.785	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.899	-0.929	24.703	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.034	-0.026	26.808	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	219	ALA	0	-0.046	-0.023	29.743	0.003	0.003	0.000	0.000	0.000	0.000

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