FMO DATABASE

FMODB ID: 2JMZR

Calculation Name: 1F58-H-Xray372

Preferred Name:

Target Type:

Ligand Name: alpha-aminoisobutyric acid

Ligand 3-letter code: AIB

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F58

Chain ID: H

ChEMBL ID:

UniProt ID: P05877

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2359847.381607
FMO2-HF: Nuclear repulsion	2271461.979914
FMO2-HF: Total energy	-88385.401693
FMO2-MP2: Total energy	-88639.508095

3D Structure Molmil

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(H:1:ASP)

Summations of interaction energy for fragment #1(H:1:ASP)

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.
-19.954	-16.321	0.019	-1.899	-1.752	0.009

Interaction energy analysis for fragmet #1(H:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.850 / q_NPA : -0.916

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	H	3	GLN	0	-0.030	-0.019	3.576	-3.385	-0.479	0.020	-1.628	-1.298	0.008
4	H	4	LEU	0	0.010	0.007	6.107	-3.234	-3.234	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.004	-0.005	9.761	-1.129	-1.129	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.013	0.010	12.736	0.028	0.028	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.019	-0.006	16.359	-0.285	-0.285	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.023	0.000	19.377	-0.028	-0.028	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.032	0.000	23.177	0.012	0.012	0.000	0.000	0.000	0.000
10	H	10	ASP	-1	-0.821	-0.911	25.277	11.580	11.580	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.057	-0.022	26.358	-0.259	-0.259	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.003	0.002	29.053	-0.054	-0.054	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.814	0.890	31.860	-8.965	-8.965	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.057	0.011	35.361	0.097	0.097	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.084	-0.038	36.883	-0.255	-0.255	0.000	0.000	0.000	0.000
16	H	16	GLN	0	0.033	0.021	34.386	0.177	0.177	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.003	-0.018	31.377	-0.062	-0.062	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.021	0.013	25.165	-0.029	-0.029	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.027	-0.039	26.141	0.035	0.035	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.026	-0.006	20.932	0.032	0.032	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.003	-0.003	18.392	-0.204	-0.204	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.068	-0.013	13.964	0.108	0.108	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.019	0.012	12.790	-0.712	-0.712	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.014	0.013	8.741	1.364	1.364	0.000	0.000	0.000	0.000
25	H	25	THR	0	-0.018	-0.008	6.347	-3.027	-3.027	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.030	0.011	4.147	3.877	3.845	-0.001	-0.034	0.068	0.000
27	H	27	TYR	0	-0.036	-0.048	5.023	1.766	1.950	-0.001	-0.012	-0.171	0.000
28	H	28	SER	0	0.019	0.017	7.143	-1.868	-1.868	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.032	-0.006	10.975	0.717	0.717	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.066	-0.030	13.101	-0.434	-0.434	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.038	-0.010	10.511	-1.354	-1.354	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.026	0.028	10.983	0.352	0.352	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.013	0.006	11.568	-2.363	-2.363	0.000	0.000	0.000	0.000
34	H	34	SER	0	-0.033	-0.034	13.652	-2.591	-2.591	0.000	0.000	0.000	0.000
35	H	35	TRP	0	-0.020	0.014	8.649	2.713	2.713	0.000	0.000	0.000	0.000
36	H	35	HIS	0	0.033	-0.015	14.546	-2.355	-2.355	0.000	0.000	0.000	0.000
37	H	36	TRP	0	0.010	0.004	15.949	1.068	1.068	0.000	0.000	0.000	0.000
38	H	37	ILE	0	-0.045	-0.019	15.567	-0.894	-0.894	0.000	0.000	0.000	0.000
39	H	38	ARG	1	0.805	0.881	19.402	-11.740	-11.740	0.000	0.000	0.000	0.000
40	H	39	GLN	0	-0.019	-0.011	20.113	0.473	0.473	0.000	0.000	0.000	0.000
41	H	40	PHE	0	-0.002	0.020	22.812	-0.005	-0.005	0.000	0.000	0.000	0.000
42	H	41	PRO	0	0.029	0.001	25.905	0.271	0.271	0.000	0.000	0.000	0.000
43	H	42	GLY	0	0.021	0.015	27.875	-0.279	-0.279	0.000	0.000	0.000	0.000
44	H	43	ASN	0	-0.043	-0.020	23.496	0.057	0.057	0.000	0.000	0.000	0.000
45	H	44	LYS	1	0.886	0.949	23.592	-11.353	-11.353	0.000	0.000	0.000	0.000
46	H	45	LEU	0	0.066	0.027	19.130	0.014	0.014	0.000	0.000	0.000	0.000
47	H	46	GLU	-1	-0.811	-0.911	22.227	11.076	11.076	0.000	0.000	0.000	0.000
48	H	47	TRP	0	0.016	0.040	19.359	-0.164	-0.164	0.000	0.000	0.000	0.000
49	H	48	MET	0	-0.019	-0.006	21.504	-0.729	-0.729	0.000	0.000	0.000	0.000
50	H	49	GLY	0	0.038	0.001	21.529	-0.854	-0.854	0.000	0.000	0.000	0.000
51	H	50	TYR	0	-0.022	0.005	18.123	0.659	0.659	0.000	0.000	0.000	0.000
52	H	51	ILE	0	-0.037	-0.012	17.695	-0.991	-0.991	0.000	0.000	0.000	0.000
53	H	52	HIS	0	0.068	0.057	17.517	0.940	0.940	0.000	0.000	0.000	0.000
54	H	53	TYR	0	0.076	0.032	16.317	-0.394	-0.394	0.000	0.000	0.000	0.000
55	H	54	SER	0	-0.052	-0.051	17.832	-0.482	-0.482	0.000	0.000	0.000	0.000
56	H	55	ALA	0	-0.052	-0.022	20.589	-0.605	-0.605	0.000	0.000	0.000	0.000
57	H	56	GLY	0	0.021	0.028	21.990	-0.420	-0.420	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.033	-0.027	22.251	0.682	0.682	0.000	0.000	0.000	0.000
59	H	58	ASN	0	-0.014	-0.007	23.331	-0.970	-0.970	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.033	0.010	23.640	0.627	0.627	0.000	0.000	0.000	0.000
61	H	60	ASN	0	0.032	0.024	25.744	-0.830	-0.830	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.022	-0.004	27.325	-0.255	-0.255	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.027	-0.018	30.145	-0.402	-0.402	0.000	0.000	0.000	0.000
64	H	63	LEU	0	-0.024	-0.014	26.549	-0.146	-0.146	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.941	0.974	30.094	-10.139	-10.139	0.000	0.000	0.000	0.000
66	H	65	SER	0	-0.015	-0.001	31.001	0.015	0.015	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.806	0.875	31.603	-10.255	-10.255	0.000	0.000	0.000	0.000
68	H	67	ILE	0	-0.028	0.011	24.666	0.080	0.080	0.000	0.000	0.000	0.000
69	H	68	SER	0	-0.038	-0.025	26.938	-0.159	-0.159	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.029	0.024	20.353	0.296	0.296	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.011	0.003	22.147	-0.204	-0.204	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.899	0.934	17.833	-15.729	-15.729	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.806	-0.878	19.056	13.558	13.558	0.000	0.000	0.000	0.000
74	H	73	THR	0	0.018	-0.018	17.651	0.923	0.923	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.038	-0.005	17.337	0.282	0.282	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.849	0.911	17.382	-13.550	-13.550	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.018	-0.006	10.627	-0.045	-0.045	0.000	0.000	0.000	0.000
78	H	77	GLN	0	0.015	0.000	13.867	0.529	0.529	0.000	0.000	0.000	0.000
79	H	78	PHE	0	-0.003	-0.007	12.769	-0.702	-0.702	0.000	0.000	0.000	0.000
80	H	79	PHE	0	0.001	-0.007	17.770	0.409	0.409	0.000	0.000	0.000	0.000
81	H	80	LEU	0	-0.004	0.005	20.704	-0.017	-0.017	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.027	0.024	22.875	-0.231	-0.231	0.000	0.000	0.000	0.000
83	H	82	LEU	0	0.013	0.003	26.678	0.041	0.041	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.005	0.002	28.887	-0.228	-0.228	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.005	0.001	32.558	-0.002	-0.002	0.000	0.000	0.000	0.000
86	H	82	VAL	0	-0.030	0.004	30.384	-0.019	-0.019	0.000	0.000	0.000	0.000
87	H	83	THR	0	-0.020	-0.028	33.226	-0.412	-0.412	0.000	0.000	0.000	0.000
88	H	84	THR	0	0.040	-0.013	33.229	0.239	0.239	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.861	-0.905	32.861	9.248	9.248	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.763	-0.827	29.399	10.679	10.679	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.014	0.007	28.211	0.481	0.481	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.027	-0.011	24.733	-0.058	-0.058	0.000	0.000	0.000	0.000
93	H	89	THR	0	0.005	0.011	19.480	-0.213	-0.213	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.008	-0.030	20.411	0.155	0.155	0.000	0.000	0.000	0.000
95	H	91	TYR	0	-0.004	-0.021	14.896	0.362	0.362	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.033	0.009	11.303	1.581	1.581	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.816	0.884	3.751	-59.081	-58.674	0.001	-0.194	-0.213	0.001
98	H	95	GLU	-1	-0.902	-0.943	10.319	19.602	19.602	0.000	0.000	0.000	0.000
99	H	96	GLU	-1	-0.770	-0.864	7.351	34.440	34.440	0.000	0.000	0.000	0.000
100	H	97	ALA	0	-0.019	-0.019	10.612	-1.964	-1.964	0.000	0.000	0.000	0.000
101	H	98	MET	0	0.008	0.011	8.331	2.334	2.334	0.000	0.000	0.000	0.000
102	H	99	PRO	0	0.007	-0.007	10.986	-2.348	-2.348	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.012	-0.004	14.168	-0.307	-0.307	0.000	0.000	0.000	0.000
104	H	100	GLY	0	0.008	0.005	17.653	-0.682	-0.682	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.008	-0.006	20.192	0.610	0.610	0.000	0.000	0.000	0.000
106	H	100	GLN	0	-0.060	-0.039	19.324	-0.406	-0.406	0.000	0.000	0.000	0.000
107	H	100	ALA	0	0.031	0.035	19.585	-0.364	-0.364	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.006	-0.015	12.962	0.436	0.436	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.032	-0.012	15.482	-1.742	-1.742	0.000	0.000	0.000	0.000
110	H	100	TYR	0	-0.007	0.004	13.929	1.024	1.024	0.000	0.000	0.000	0.000
111	H	100	ALA	0	0.028	0.008	12.986	-1.326	-1.326	0.000	0.000	0.000	0.000
112	H	100	MET	0	-0.005	-0.009	12.002	1.603	1.603	0.000	0.000	0.000	0.000
113	H	101	ASP	-1	-0.778	-0.847	6.249	48.574	48.574	0.000	0.000	0.000	0.000
114	H	102	CYS	0	-0.012	0.011	4.168	-1.527	-1.359	0.000	-0.031	-0.138	0.000
115	H	103	TRP	0	-0.003	-0.026	7.274	-5.222	-5.222	0.000	0.000	0.000	0.000
116	H	104	GLY	0	0.028	0.023	9.187	2.090	2.090	0.000	0.000	0.000	0.000
117	H	105	GLN	0	-0.019	-0.041	9.913	-2.152	-2.152	0.000	0.000	0.000	0.000
118	H	106	GLY	0	0.018	0.019	13.457	-1.184	-1.184	0.000	0.000	0.000	0.000
119	H	107	THR	0	-0.023	-0.022	16.662	0.038	0.038	0.000	0.000	0.000	0.000
120	H	108	THR	0	-0.043	-0.016	19.852	-0.173	-0.173	0.000	0.000	0.000	0.000
121	H	109	VAL	0	-0.028	-0.005	23.402	-0.090	-0.090	0.000	0.000	0.000	0.000
122	H	110	THR	0	-0.018	-0.012	26.186	-0.199	-0.199	0.000	0.000	0.000	0.000
123	H	111	VAL	0	-0.013	-0.008	29.847	-0.072	-0.072	0.000	0.000	0.000	0.000
124	H	112	SER	0	0.041	-0.012	32.624	-0.223	-0.223	0.000	0.000	0.000	0.000
125	H	113	SER	0	0.012	0.001	36.139	0.107	0.107	0.000	0.000	0.000	0.000
126	H	114	ALA	0	-0.006	0.017	37.897	-0.164	-0.164	0.000	0.000	0.000	0.000
127	H	115	LYS	1	0.965	0.978	38.371	-7.279	-7.279	0.000	0.000	0.000	0.000
128	H	116	THR	0	0.006	0.008	36.350	0.041	0.041	0.000	0.000	0.000	0.000
129	H	117	THR	0	-0.041	-0.017	38.377	-0.296	-0.296	0.000	0.000	0.000	0.000
130	H	118	PRO	0	0.024	0.022	39.220	0.214	0.214	0.000	0.000	0.000	0.000
131	H	119	PRO	0	-0.017	-0.002	38.728	-0.117	-0.117	0.000	0.000	0.000	0.000
132	H	120	SER	0	0.009	0.010	41.219	-0.204	-0.204	0.000	0.000	0.000	0.000
133	H	121	VAL	0	-0.022	-0.016	41.713	0.093	0.093	0.000	0.000	0.000	0.000
134	H	122	TYR	0	-0.020	-0.017	44.392	-0.165	-0.165	0.000	0.000	0.000	0.000
135	H	123	PRO	0	0.018	0.014	45.750	0.151	0.151	0.000	0.000	0.000	0.000
136	H	124	LEU	0	-0.030	-0.016	44.527	-0.140	-0.140	0.000	0.000	0.000	0.000
137	H	125	ALA	0	0.015	0.001	47.970	0.060	0.060	0.000	0.000	0.000	0.000
138	H	126	PRO	0	0.001	-0.005	49.928	-0.043	-0.043	0.000	0.000	0.000	0.000
139	H	127	GLY	0	0.016	0.012	52.261	-0.085	-0.085	0.000	0.000	0.000	0.000
140	H	128	SER	0	0.020	0.011	55.071	-0.044	-0.044	0.000	0.000	0.000	0.000
141	H	129	ALA	0	-0.004	0.012	56.441	-0.105	-0.105	0.000	0.000	0.000	0.000
142	H	130	ALA	0	0.025	0.021	54.672	0.115	0.115	0.000	0.000	0.000	0.000
143	H	133	GLN	0	-0.007	-0.024	52.522	0.053	0.053	0.000	0.000	0.000	0.000
144	H	134	THR	0	-0.005	0.004	54.938	-0.032	-0.032	0.000	0.000	0.000	0.000
145	H	135	ASN	0	0.053	0.022	52.975	0.121	0.121	0.000	0.000	0.000	0.000
146	H	136	SER	0	0.031	0.000	50.327	-0.002	-0.002	0.000	0.000	0.000	0.000
147	H	137	MET	0	-0.055	0.013	44.699	0.045	0.045	0.000	0.000	0.000	0.000
148	H	138	VAL	0	0.015	0.017	48.407	-0.101	-0.101	0.000	0.000	0.000	0.000
149	H	139	THR	0	0.012	0.008	44.120	0.157	0.157	0.000	0.000	0.000	0.000
150	H	140	LEU	0	-0.030	-0.006	45.172	-0.190	-0.190	0.000	0.000	0.000	0.000
151	H	141	GLY	0	0.060	0.013	43.172	0.205	0.205	0.000	0.000	0.000	0.000
152	H	142	CYS	0	-0.069	0.006	40.868	-0.062	-0.062	0.000	0.000	0.000	0.000
153	H	143	LEU	0	-0.005	0.012	41.369	0.195	0.195	0.000	0.000	0.000	0.000
154	H	144	VAL	0	0.006	-0.002	37.835	-0.147	-0.147	0.000	0.000	0.000	0.000
155	H	145	LYS	1	0.959	0.963	39.917	-6.864	-6.864	0.000	0.000	0.000	0.000
156	H	146	GLY	0	0.008	0.009	41.573	-0.106	-0.106	0.000	0.000	0.000	0.000
157	H	147	TYR	0	-0.019	-0.032	34.150	-0.219	-0.219	0.000	0.000	0.000	0.000
158	H	148	PHE	0	0.041	0.016	34.482	0.144	0.144	0.000	0.000	0.000	0.000
159	H	149	PRO	0	0.020	0.019	31.744	-0.234	-0.234	0.000	0.000	0.000	0.000
160	H	150	GLU	-1	-0.771	-0.876	30.046	9.737	9.737	0.000	0.000	0.000	0.000
161	H	151	PRO	0	-0.010	0.007	27.748	0.120	0.120	0.000	0.000	0.000	0.000
162	H	152	VAL	0	0.003	-0.008	30.593	-0.245	-0.245	0.000	0.000	0.000	0.000
163	H	153	THR	0	-0.061	-0.037	31.045	0.397	0.397	0.000	0.000	0.000	0.000
164	H	154	VAL	0	-0.005	-0.008	32.938	-0.307	-0.307	0.000	0.000	0.000	0.000
165	H	156	THR	0	-0.022	-0.010	33.880	0.259	0.259	0.000	0.000	0.000	0.000
166	H	157	TRP	0	0.017	0.003	36.422	-0.366	-0.366	0.000	0.000	0.000	0.000
167	H	162	ASN	0	0.031	-0.001	39.068	0.113	0.113	0.000	0.000	0.000	0.000
168	H	163	SER	0	-0.015	-0.009	38.152	-0.059	-0.059	0.000	0.000	0.000	0.000
169	H	164	GLY	0	0.010	0.012	35.487	0.200	0.200	0.000	0.000	0.000	0.000
170	H	165	SER	0	-0.055	-0.034	36.195	0.098	0.098	0.000	0.000	0.000	0.000
171	H	166	LEU	0	-0.058	-0.016	38.958	-0.099	-0.099	0.000	0.000	0.000	0.000
172	H	167	SER	0	0.041	0.008	34.084	0.130	0.130	0.000	0.000	0.000	0.000
173	H	168	SER	0	0.034	0.009	35.652	0.145	0.145	0.000	0.000	0.000	0.000
174	H	169	GLY	0	0.019	0.008	37.197	-0.190	-0.190	0.000	0.000	0.000	0.000
175	H	171	VAL	0	-0.051	-0.014	35.697	-0.185	-0.185	0.000	0.000	0.000	0.000
176	H	172	HIS	0	0.000	0.014	35.478	0.374	0.374	0.000	0.000	0.000	0.000
177	H	173	THR	0	0.015	0.001	33.453	-0.389	-0.389	0.000	0.000	0.000	0.000
178	H	174	PHE	0	-0.021	0.006	33.415	0.287	0.287	0.000	0.000	0.000	0.000
179	H	175	PRO	0	0.025	-0.003	30.741	-0.007	-0.007	0.000	0.000	0.000	0.000
180	H	176	ALA	0	0.003	0.021	32.580	-0.307	-0.307	0.000	0.000	0.000	0.000
181	H	177	VAL	0	-0.027	-0.011	33.811	0.190	0.190	0.000	0.000	0.000	0.000
182	H	178	LEU	0	-0.007	0.000	34.718	-0.157	-0.157	0.000	0.000	0.000	0.000
183	H	179	GLN	0	0.002	-0.011	37.859	-0.225	-0.225	0.000	0.000	0.000	0.000
184	H	180	SER	0	-0.014	-0.014	41.689	-0.169	-0.169	0.000	0.000	0.000	0.000
185	H	183	ASP	-1	-0.836	-0.907	39.095	8.088	8.088	0.000	0.000	0.000	0.000
186	H	184	LEU	0	-0.046	0.003	38.672	0.186	0.186	0.000	0.000	0.000	0.000
187	H	185	TYR	0	0.028	0.010	31.791	-0.055	-0.055	0.000	0.000	0.000	0.000
188	H	186	THR	0	-0.051	-0.034	37.751	-0.344	-0.344	0.000	0.000	0.000	0.000
189	H	187	LEU	0	0.041	0.038	33.688	0.125	0.125	0.000	0.000	0.000	0.000
190	H	188	SER	0	-0.010	-0.017	37.604	-0.285	-0.285	0.000	0.000	0.000	0.000
191	H	189	SER	0	0.010	-0.001	36.904	0.191	0.191	0.000	0.000	0.000	0.000
192	H	190	SER	0	-0.010	-0.018	38.794	-0.291	-0.291	0.000	0.000	0.000	0.000
193	H	191	VAL	0	0.021	0.008	39.402	0.215	0.215	0.000	0.000	0.000	0.000
194	H	192	THR	0	-0.027	-0.014	41.539	-0.158	-0.158	0.000	0.000	0.000	0.000
195	H	193	VAL	0	0.006	0.006	43.037	0.132	0.132	0.000	0.000	0.000	0.000
196	H	194	PRO	0	0.070	0.002	45.306	-0.100	-0.100	0.000	0.000	0.000	0.000
197	H	195	SER	0	-0.021	-0.033	48.369	0.023	0.023	0.000	0.000	0.000	0.000
198	H	196	SER	0	0.010	0.018	51.673	-0.064	-0.064	0.000	0.000	0.000	0.000
199	H	198	PRO	0	0.038	0.030	48.005	-0.097	-0.097	0.000	0.000	0.000	0.000
200	H	199	ARG	1	0.851	0.954	49.437	-6.158	-6.158	0.000	0.000	0.000	0.000
201	H	200	PRO	0	-0.033	-0.037	51.619	-0.013	-0.013	0.000	0.000	0.000	0.000
202	H	202	SER	0	-0.031	-0.026	53.639	-0.056	-0.056	0.000	0.000	0.000	0.000
203	H	203	GLU	-1	-0.879	-0.931	49.238	6.333	6.333	0.000	0.000	0.000	0.000
204	H	204	THR	0	-0.068	-0.051	47.992	-0.022	-0.022	0.000	0.000	0.000	0.000
205	H	205	VAL	0	0.028	0.037	44.463	0.144	0.144	0.000	0.000	0.000	0.000
206	H	206	THR	0	-0.002	-0.018	43.681	-0.202	-0.202	0.000	0.000	0.000	0.000
207	H	209	ASN	0	0.042	0.009	38.425	-0.051	-0.051	0.000	0.000	0.000	0.000
208	H	210	VAL	0	0.001	-0.001	37.599	0.217	0.217	0.000	0.000	0.000	0.000
209	H	211	ALA	0	-0.011	-0.008	34.710	-0.177	-0.177	0.000	0.000	0.000	0.000
210	H	212	HIS	0	0.031	0.018	34.531	-0.032	-0.032	0.000	0.000	0.000	0.000
211	H	213	PRO	0	0.029	0.010	30.574	-0.188	-0.188	0.000	0.000	0.000	0.000
212	H	214	ALA	0	0.031	0.027	32.591	-0.098	-0.098	0.000	0.000	0.000	0.000
213	H	215	SER	0	-0.011	-0.027	33.861	-0.207	-0.207	0.000	0.000	0.000	0.000
214	H	216	SER	0	-0.040	-0.019	36.010	-0.182	-0.182	0.000	0.000	0.000	0.000
215	H	217	THR	0	-0.018	0.001	37.221	-0.222	-0.222	0.000	0.000	0.000	0.000
216	H	218	LYS	1	0.948	0.960	36.224	-8.118	-8.118	0.000	0.000	0.000	0.000
217	H	219	VAL	0	-0.016	-0.008	40.089	-0.234	-0.234	0.000	0.000	0.000	0.000
218	H	220	ASP	-1	-0.824	-0.893	41.757	7.611	7.611	0.000	0.000	0.000	0.000
219	H	221	LYS	1	0.879	0.929	44.030	-6.869	-6.869	0.000	0.000	0.000	0.000
220	H	222	LYS	1	1.002	1.013	45.950	-5.940	-5.940	0.000	0.000	0.000	0.000
221	H	223	ILE	0	-0.011	-0.005	45.382	-0.111	-0.111	0.000	0.000	0.000	0.000
222	H	226	VAL	0	0.002	-0.005	49.224	-0.057	-0.057	0.000	0.000	0.000	0.000
223	H	227	PRO	0	-0.025	-0.015	53.009	0.060	0.060	0.000	0.000	0.000	0.000
224	H	228	ARG	1	0.869	0.919	53.956	-5.759	-5.759	0.000	0.000	0.000	0.000
225	H	229	ASP	-1	-0.844	-0.903	56.770	5.085	5.085	0.000	0.000	0.000	0.000
226	H	230	CYS	0	-0.093	-0.042	59.969	0.056	0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:ASP)