FMO DATABASE

FMODB ID: K9583

Calculation Name: 4ZF4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: [(4z)-2-[(1r,2r)-1-amino-2-hydroxypropyl]-4-(3-chloro-4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1h-imidazol-1-yl]acetic acid

ligand 3-letter code: 4NT

PDB ID: 4ZF4

Chain ID: A

ChEMBL ID:

UniProt ID: P42212

Base Structure: X-ray

Registration Date: 2023-09-19

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2918623.5815
FMO2-HF: Nuclear repulsion	2829248.512972
FMO2-HF: Total energy	-89375.068528
FMO2-MP2: Total energy	-89638.300377

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:1:GLY)

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

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.
-2.05	-0.018000000000001	5.344	-3.486	-3.886	0

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.028

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	3	LEU	0	0.040	0.028	3.808	-1.173	0.505	-0.009	-0.900	-0.768	0.004
4	A	4	PRO	0	0.009	0.011	6.224	0.558	0.558	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.008	0.010	8.627	0.370	0.370	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.029	0.021	10.421	-0.260	-0.260	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.031	-0.012	7.127	0.239	0.239	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.064	0.029	12.717	0.060	0.060	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.061	-0.028	14.270	0.079	0.079	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.013	0.001	10.515	0.058	0.058	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.015	0.026	14.957	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.042	-0.039	17.433	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.036	-0.011	16.284	0.064	0.064	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.007	0.010	12.448	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	4NT	1	0.041	0.174	16.691	0.456	0.456	0.000	0.000	0.000	0.000
16	A	18	VAL	-1	-0.064	-0.147	21.070	-0.327	-0.327	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.006	-0.055	23.570	0.018	0.018	0.000	0.000	0.000	0.000
18	A	20	CYS	0	0.003	0.017	26.795	0.013	0.013	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.029	-0.001	24.462	0.016	0.016	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.036	-0.029	28.128	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.934	0.965	30.194	0.152	0.152	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.007	-0.033	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.012	-0.010	36.333	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.810	-0.917	39.475	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	27	HIS	0	-0.066	-0.030	42.349	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.075	-0.038	38.382	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.939	0.980	38.608	0.099	0.099	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.925	0.963	39.716	0.078	0.078	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.013	-0.007	39.080	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.759	-0.867	33.705	-0.153	-0.153	0.000	0.000	0.000	0.000
31	A	33	PHE	0	0.031	0.012	30.968	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	PHE	0	-0.014	0.003	28.572	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.832	0.902	31.392	0.153	0.153	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.055	-0.026	32.974	0.008	0.008	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.005	0.012	31.759	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.085	0.017	27.359	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.036	0.001	31.178	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.923	-0.983	29.966	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.059	0.010	28.478	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.016	-0.015	25.569	0.015	0.015	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.027	-0.006	25.238	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	44	GLN	0	0.019	0.011	22.713	0.027	0.027	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.848	-0.922	23.462	-0.187	-0.187	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.816	0.866	21.735	0.330	0.330	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.064	-0.025	23.154	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.016	-0.001	19.515	0.015	0.015	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.010	-0.016	22.056	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.017	-0.006	18.330	0.004	0.004	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.834	0.901	23.140	0.231	0.231	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.860	-0.927	25.435	-0.213	-0.213	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.777	-0.881	20.627	-0.368	-0.368	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.048	0.046	20.747	0.022	0.022	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.776	0.866	20.913	0.221	0.221	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.032	-0.002	14.731	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.903	0.955	19.179	0.242	0.242	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.006	-0.011	17.527	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.925	0.965	19.647	0.200	0.200	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.023	0.023	19.960	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.021	-0.011	21.156	0.030	0.030	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.018	0.014	22.086	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.954	0.978	24.128	0.126	0.126	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.038	0.023	25.041	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.915	-0.930	22.716	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.013	-0.012	25.931	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.881	-0.945	26.321	-0.104	-0.104	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.027	-0.012	21.493	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.042	-0.007	23.233	0.005	0.005	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.005	-0.015	19.571	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	71	ASN	0	0.031	0.006	18.834	0.031	0.031	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.801	0.894	17.136	0.126	0.126	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.032	-0.030	15.484	0.026	0.026	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.817	-0.880	15.290	-0.295	-0.295	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.032	-0.036	13.228	0.037	0.037	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.805	0.891	14.920	0.305	0.305	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.000	-0.008	15.998	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.026	-0.018	17.169	0.030	0.030	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.847	-0.922	19.799	-0.211	-0.211	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.018	0.007	17.678	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.867	0.932	19.718	0.250	0.250	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.813	-0.910	14.941	-0.400	-0.400	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.919	-0.951	16.419	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.036	0.017	18.966	0.014	0.014	0.000	0.000	0.000	0.000
83	A	85	ASN	0	0.001	-0.033	18.090	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.001	0.005	15.017	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.010	-0.002	12.776	-0.113	-0.113	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.014	0.017	13.318	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.160	-0.088	9.540	0.025	0.025	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.953	1.001	14.474	0.339	0.339	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.069	-0.027	16.894	0.046	0.046	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.818	-0.896	17.306	-0.368	-0.368	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.075	-0.061	13.490	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.089	-0.059	17.993	0.031	0.031	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.023	-0.010	19.677	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.041	-0.009	22.427	0.046	0.046	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.026	0.020	25.930	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.774	-0.852	25.671	-0.301	-0.301	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.006	0.000	29.016	0.008	0.008	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.033	-0.018	27.601	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	TYR	0	0.017	0.008	30.700	0.010	0.010	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.010	0.006	31.330	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.039	-0.024	34.443	0.011	0.011	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.060	0.028	35.944	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.861	-0.929	35.777	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	106	LYS	1	1.012	0.985	37.952	0.091	0.091	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.011	0.001	39.606	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.851	0.931	32.599	0.131	0.131	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.013	0.016	36.136	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.090	0.027	34.356	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.071	-0.011	30.941	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.849	0.908	31.895	0.131	0.131	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.010	-0.004	29.376	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.008	-0.010	30.012	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.014	0.002	24.492	0.004	0.004	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.027	-0.024	27.633	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.008	0.027	22.376	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.900	0.946	25.472	0.246	0.246	0.000	0.000	0.000	0.000
117	A	119	HIS	0	0.013	0.004	19.569	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	120	ASN	0	0.030	0.017	22.863	0.031	0.031	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.010	0.014	21.703	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.905	-0.957	19.323	-0.349	-0.349	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.884	-0.916	22.583	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	124	GLY	0	-0.023	-0.009	25.628	0.023	0.023	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.109	-0.064	26.107	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.010	-0.023	25.979	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.003	0.006	21.272	0.009	0.009	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.030	-0.022	24.043	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.040	0.011	22.025	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.840	-0.895	23.959	-0.209	-0.209	0.000	0.000	0.000	0.000
129	A	131	HIS	0	0.009	0.016	22.320	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.005	0.003	26.176	0.023	0.023	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.014	-0.012	26.479	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.053	-0.021	27.648	0.028	0.028	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.009	0.005	26.990	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	136	THR	0	0.011	0.001	29.696	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.043	0.020	30.494	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.095	-0.037	27.254	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.033	0.025	31.889	0.007	0.007	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.976	-0.990	35.013	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.026	0.005	38.167	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.052	-0.032	39.267	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.028	0.018	35.714	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.070	-0.028	37.951	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.036	-0.026	37.865	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.060	-0.010	36.375	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.894	-0.954	39.684	-0.090	-0.090	0.000	0.000	0.000	0.000
146	A	148	ASN	0	-0.035	-0.041	39.169	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	149	HIS	0	0.004	0.035	35.566	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.004	-0.006	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.015	0.009	29.524	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.007	-0.010	31.299	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.013	-0.024	26.477	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	GLN	0	-0.017	-0.014	27.412	0.013	0.013	0.000	0.000	0.000	0.000
153	A	155	THR	0	0.052	0.010	21.056	0.010	0.010	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.021	-0.006	21.798	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.002	0.005	16.629	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.019	-0.021	17.166	0.043	0.043	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.898	0.943	10.614	1.070	1.070	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.740	-0.860	13.592	-0.240	-0.240	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.025	-0.016	14.089	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.068	-0.035	15.396	0.066	0.066	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.786	-0.842	9.267	-0.349	-0.349	0.000	0.000	0.000	0.000
162	A	164	LYS	1	0.953	0.966	8.808	-0.438	-0.438	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.838	0.902	5.100	0.395	0.395	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.783	-0.882	4.595	-3.163	-3.008	-0.001	-0.025	-0.128	0.000
165	A	167	HIS	0	0.011	0.001	6.100	-0.143	-0.143	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.019	0.022	8.796	0.096	0.096	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.015	0.016	12.319	0.037	0.037	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.006	0.004	15.504	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.008	0.004	18.090	0.034	0.034	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.845	-0.914	21.815	-0.375	-0.375	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.019	0.019	23.992	0.017	0.017	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.027	0.013	26.585	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	THR	0	-0.032	-0.001	29.432	0.015	0.015	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.003	0.011	33.160	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.001	-0.022	35.161	0.008	0.008	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.033	0.004	38.148	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.017	0.006	40.572	0.004	0.004	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.001	0.003	41.168	0.002	0.002	0.000	0.000	0.000	0.000
179	A	195	SER	0	-0.052	-0.041	38.294	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	196	GLN	0	0.030	0.003	39.575	0.001	0.001	0.000	0.000	0.000	0.000
181	A	197	GLY	0	0.061	0.039	35.504	0.000	0.000	0.000	0.000	0.000	0.000
182	A	198	GLU	-1	-0.830	-0.926	34.691	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	199	GLU	-1	-0.879	-0.951	35.537	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.095	-0.038	32.287	0.002	0.002	0.000	0.000	0.000	0.000
185	A	201	PHE	0	-0.024	-0.031	27.959	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	202	THR	0	-0.029	-0.001	32.500	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	203	GLY	0	-0.010	0.004	33.045	0.002	0.002	0.000	0.000	0.000	0.000
188	A	204	VAL	0	-0.043	-0.018	27.072	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	205	VAL	0	-0.016	-0.009	26.130	0.009	0.009	0.000	0.000	0.000	0.000
190	A	206	PRO	0	0.025	0.030	22.973	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	207	ILE	0	-0.005	-0.010	19.254	0.000	0.000	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.045	-0.011	15.561	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	209	VAL	0	-0.046	-0.023	14.884	0.004	0.004	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.826	-0.921	13.067	-0.272	-0.272	0.000	0.000	0.000	0.000
195	A	211	LEU	0	-0.023	-0.012	10.895	0.053	0.053	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.809	-0.882	10.536	-0.540	-0.540	0.000	0.000	0.000	0.000
197	A	213	GLY	0	-0.009	-0.019	10.160	0.068	0.068	0.000	0.000	0.000	0.000
198	A	214	ASP	-1	-0.867	-0.905	10.600	-0.305	-0.305	0.000	0.000	0.000	0.000
199	A	215	VAL	0	0.009	0.004	11.999	0.062	0.062	0.000	0.000	0.000	0.000
200	A	216	ASN	0	-0.039	-0.042	13.360	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	217	GLY	0	0.004	0.016	14.294	0.037	0.037	0.000	0.000	0.000	0.000
202	A	218	HIS	0	-0.070	-0.038	9.404	0.038	0.038	0.000	0.000	0.000	0.000
203	A	219	LYS	1	0.845	0.892	9.096	0.021	0.021	0.000	0.000	0.000	0.000
204	A	220	PHE	0	-0.024	-0.030	5.662	-0.207	-0.207	0.000	0.000	0.000	0.000
205	A	221	SER	0	0.027	0.010	5.530	0.533	0.533	0.000	0.000	0.000	0.000
206	A	222	VAL	0	-0.073	-0.035	6.117	-0.831	-0.831	0.000	0.000	0.000	0.000
207	A	223	ARG	1	0.836	0.924	8.647	0.570	0.570	0.000	0.000	0.000	0.000
208	A	224	GLY	0	-0.010	-0.017	10.754	-0.148	-0.148	0.000	0.000	0.000	0.000
209	A	225	GLU	-1	-0.841	-0.902	13.501	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	226	GLY	0	0.018	-0.012	16.325	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-0.932	-0.965	19.450	-0.160	-0.160	0.000	0.000	0.000	0.000
212	A	228	GLY	0	0.022	-0.004	22.970	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	229	ASP	-1	-0.847	-0.931	25.512	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.035	0.012	29.064	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	231	THR	0	-0.018	0.007	30.882	0.005	0.005	0.000	0.000	0.000	0.000
216	A	232	ILE	0	-0.064	-0.046	30.411	0.005	0.005	0.000	0.000	0.000	0.000
217	A	233	GLY	0	-0.059	-0.009	30.136	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	234	LYS	1	0.884	0.955	25.166	0.193	0.193	0.000	0.000	0.000	0.000
219	A	235	LEU	0	0.012	0.005	21.857	0.003	0.003	0.000	0.000	0.000	0.000
220	A	236	THR	0	-0.016	-0.012	21.157	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	237	LEU	0	0.016	0.021	16.647	0.013	0.013	0.000	0.000	0.000	0.000
222	A	238	LYS	1	0.804	0.887	11.494	0.449	0.449	0.000	0.000	0.000	0.000
223	A	239	PHE	0	0.024	0.005	11.022	0.031	0.031	0.000	0.000	0.000	0.000
224	A	240	ILE	0	-0.039	-0.032	5.973	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	241	SER	0	0.018	-0.003	2.683	0.215	1.259	0.202	-0.582	-0.663	-0.002
226	A	242	THR	0	-0.066	-0.039	3.791	-0.734	-0.413	0.003	-0.161	-0.162	-0.001
227	A	243	THR	0	0.009	0.017	1.735	3.134	1.968	5.149	-1.818	-2.165	-0.001

Top

Graph

Overview

Highlights

Manual

Support

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