FMO DATABASE

FMODB ID: 72K8K

Calculation Name: 1F58-H-Xray372

Preferred Name:

Target Type:

Ligand Name: alpha-aminoisobutyric acid

ligand 3-letter code: AIB

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:

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2358762.882953
FMO2-HF: Nuclear repulsion	2270377.936326
FMO2-HF: Total energy	-88384.946627
FMO2-MP2: Total energy	-88638.985584

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(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.
-10.808	-7.442	-0.012	-1.678	-1.675	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 : -0.869 / q_NPA : -0.927

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	-0.017	-0.014	3.817	-1.063	2.013	-0.008	-1.627	-1.441	0.009
4	H	4	LEU	0	0.010	-0.001	6.209	-3.968	-3.968	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.012	-0.008	9.880	-0.918	-0.918	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.020	0.037	12.764	-0.158	-0.158	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.021	-0.008	16.395	-0.307	-0.307	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.026	0.000	19.285	-0.053	-0.053	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.035	-0.006	22.999	0.051	0.051	0.000	0.000	0.000	0.000
10	H	10	ASP	-1	-0.844	-0.919	25.064	11.814	11.814	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.047	-0.020	26.395	-0.298	-0.298	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.007	0.001	29.072	-0.049	-0.049	0.000	0.000	0.000	0.000
13	H	13	LYS	1	0.826	0.907	31.896	-8.982	-8.982	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.060	0.008	35.075	0.124	0.124	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.088	-0.047	36.409	-0.271	-0.271	0.000	0.000	0.000	0.000
16	H	16	GLN	0	0.005	0.021	34.284	0.141	0.141	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.005	-0.030	31.237	-0.060	-0.060	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.024	0.010	24.830	-0.009	-0.009	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.009	-0.022	25.892	0.035	0.035	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.032	-0.002	20.807	0.068	0.068	0.000	0.000	0.000	0.000
21	H	21	THR	0	0.006	0.002	17.908	-0.246	-0.246	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.066	-0.007	13.799	0.362	0.362	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.018	0.005	12.416	-0.769	-0.769	0.000	0.000	0.000	0.000
24	H	24	VAL	0	0.009	0.010	8.765	1.550	1.550	0.000	0.000	0.000	0.000
25	H	25	THR	0	-0.006	0.001	6.313	-2.872	-2.872	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.036	0.009	3.996	3.890	3.843	-0.001	-0.026	0.075	0.000
27	H	27	TYR	0	-0.033	-0.054	4.717	2.793	2.935	-0.001	-0.014	-0.128	0.000
28	H	28	SER	0	0.009	0.025	7.338	-1.409	-1.409	0.000	0.000	0.000	0.000
29	H	29	ILE	0	0.041	-0.011	11.067	0.652	0.652	0.000	0.000	0.000	0.000
30	H	30	THR	0	-0.071	-0.039	13.312	-0.118	-0.118	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.024	-0.004	11.020	-1.412	-1.412	0.000	0.000	0.000	0.000
32	H	32	GLY	0	0.022	0.039	11.519	0.748	0.748	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.011	0.003	12.182	-2.238	-2.238	0.000	0.000	0.000	0.000
34	H	34	SER	0	-0.038	-0.038	14.014	-2.381	-2.381	0.000	0.000	0.000	0.000
35	H	35	TRP	0	-0.039	-0.009	8.990	2.379	2.379	0.000	0.000	0.000	0.000
36	H	35	HIS	0	0.032	-0.019	14.748	-2.218	-2.218	0.000	0.000	0.000	0.000
37	H	36	TRP	0	0.031	0.024	16.191	1.045	1.045	0.000	0.000	0.000	0.000
38	H	37	ILE	0	-0.049	-0.023	15.819	-0.886	-0.886	0.000	0.000	0.000	0.000
39	H	38	ARG	1	0.833	0.896	19.349	-11.618	-11.618	0.000	0.000	0.000	0.000
40	H	39	GLN	0	-0.022	-0.012	19.826	0.314	0.314	0.000	0.000	0.000	0.000
41	H	40	PHE	0	0.005	0.013	22.409	-0.057	-0.057	0.000	0.000	0.000	0.000
42	H	41	PRO	0	0.032	0.012	25.635	0.263	0.263	0.000	0.000	0.000	0.000
43	H	42	GLY	0	0.011	0.003	27.142	-0.312	-0.312	0.000	0.000	0.000	0.000
44	H	43	ASN	0	-0.060	-0.037	23.286	0.074	0.074	0.000	0.000	0.000	0.000
45	H	44	LYS	1	0.937	0.990	23.592	-11.310	-11.310	0.000	0.000	0.000	0.000
46	H	45	LEU	0	0.048	0.017	18.986	0.059	0.059	0.000	0.000	0.000	0.000
47	H	46	GLU	-1	-0.862	-0.939	22.703	11.147	11.147	0.000	0.000	0.000	0.000
48	H	47	TRP	0	-0.002	0.020	19.567	-0.182	-0.182	0.000	0.000	0.000	0.000
49	H	48	MET	0	-0.010	-0.006	21.597	-0.636	-0.636	0.000	0.000	0.000	0.000
50	H	49	GLY	0	0.039	0.008	21.495	-0.840	-0.840	0.000	0.000	0.000	0.000
51	H	50	TYR	0	-0.024	-0.006	18.337	0.595	0.595	0.000	0.000	0.000	0.000
52	H	51	ILE	0	-0.029	-0.006	18.082	-0.933	-0.933	0.000	0.000	0.000	0.000
53	H	52	HIS	0	0.075	0.051	18.021	0.810	0.810	0.000	0.000	0.000	0.000
54	H	53	TYR	0	0.063	0.032	17.005	-0.421	-0.421	0.000	0.000	0.000	0.000
55	H	54	SER	0	-0.059	-0.048	18.618	-0.448	-0.448	0.000	0.000	0.000	0.000
56	H	55	ALA	0	-0.066	-0.036	21.232	-0.558	-0.558	0.000	0.000	0.000	0.000
57	H	56	GLY	0	0.020	0.036	22.562	-0.475	-0.475	0.000	0.000	0.000	0.000
58	H	57	THR	0	-0.037	-0.030	22.721	0.640	0.640	0.000	0.000	0.000	0.000
59	H	58	ASN	0	-0.011	-0.001	23.575	-0.961	-0.961	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.022	0.003	23.936	0.607	0.607	0.000	0.000	0.000	0.000
61	H	60	ASN	0	0.030	0.020	25.789	-0.751	-0.751	0.000	0.000	0.000	0.000
62	H	61	PRO	0	0.012	-0.014	27.365	-0.234	-0.234	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.013	-0.004	30.198	-0.383	-0.383	0.000	0.000	0.000	0.000
64	H	63	LEU	0	-0.016	-0.013	26.430	-0.161	-0.161	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.942	0.980	30.188	-9.963	-9.963	0.000	0.000	0.000	0.000
66	H	65	SER	0	-0.025	-0.011	31.122	0.067	0.067	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.797	0.879	31.457	-10.270	-10.270	0.000	0.000	0.000	0.000
68	H	67	ILE	0	0.008	0.024	24.630	0.172	0.172	0.000	0.000	0.000	0.000
69	H	68	SER	0	-0.037	-0.018	26.980	-0.119	-0.119	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.030	0.021	20.464	0.322	0.322	0.000	0.000	0.000	0.000
71	H	70	THR	0	-0.008	0.007	22.530	-0.168	-0.168	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.938	0.952	18.358	-15.065	-15.065	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.814	-0.878	18.996	13.503	13.503	0.000	0.000	0.000	0.000
74	H	73	THR	0	0.003	-0.031	17.470	0.856	0.856	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.058	-0.002	16.690	0.406	0.406	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.891	0.920	16.661	-13.255	-13.255	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.019	-0.002	10.478	0.015	0.015	0.000	0.000	0.000	0.000
78	H	77	GLN	0	0.012	-0.005	13.710	0.581	0.581	0.000	0.000	0.000	0.000
79	H	78	PHE	0	-0.011	-0.002	12.991	-0.792	-0.792	0.000	0.000	0.000	0.000
80	H	79	PHE	0	-0.020	-0.026	18.079	0.366	0.366	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.002	0.014	20.946	-0.158	-0.158	0.000	0.000	0.000	0.000
82	H	81	GLN	0	0.028	0.015	22.957	-0.243	-0.243	0.000	0.000	0.000	0.000
83	H	82	LEU	0	-0.002	-0.001	26.713	-0.035	-0.035	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.019	0.009	28.787	-0.059	-0.059	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.016	-0.002	32.530	0.033	0.033	0.000	0.000	0.000	0.000
86	H	82	VAL	0	-0.023	0.007	30.116	-0.023	-0.023	0.000	0.000	0.000	0.000
87	H	83	THR	0	0.004	-0.002	33.185	-0.403	-0.403	0.000	0.000	0.000	0.000
88	H	84	THR	0	0.024	-0.009	33.024	0.229	0.229	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.871	-0.930	32.582	9.339	9.339	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.770	-0.838	29.123	10.727	10.727	0.000	0.000	0.000	0.000
91	H	87	THR	0	0.001	0.022	27.862	0.482	0.482	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.027	-0.015	24.375	-0.074	-0.074	0.000	0.000	0.000	0.000
93	H	89	THR	0	-0.005	0.006	19.085	-0.216	-0.216	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.028	-0.043	20.058	0.156	0.156	0.000	0.000	0.000	0.000
95	H	91	TYR	0	0.015	-0.004	14.553	0.372	0.372	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.031	0.003	11.611	1.490	1.490	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.841	0.906	4.601	-51.045	-50.971	-0.001	-0.005	-0.067	0.000
98	H	95	GLU	-1	-0.885	-0.925	10.752	19.735	19.735	0.000	0.000	0.000	0.000
99	H	96	GLU	-1	-0.798	-0.881	7.778	31.314	31.314	0.000	0.000	0.000	0.000
100	H	97	ALA	0	-0.046	-0.027	10.903	-1.631	-1.631	0.000	0.000	0.000	0.000
101	H	98	MET	0	0.000	-0.002	8.507	2.205	2.205	0.000	0.000	0.000	0.000
102	H	99	PRO	0	0.006	-0.006	11.405	-2.093	-2.093	0.000	0.000	0.000	0.000
103	H	100	TYR	0	0.008	-0.003	14.656	-0.259	-0.259	0.000	0.000	0.000	0.000
104	H	100	GLY	0	-0.005	-0.004	17.983	-0.605	-0.605	0.000	0.000	0.000	0.000
105	H	100	ASN	0	-0.022	-0.016	20.902	0.515	0.515	0.000	0.000	0.000	0.000
106	H	100	GLN	0	-0.031	-0.018	19.638	-0.545	-0.545	0.000	0.000	0.000	0.000
107	H	100	ALA	0	0.023	0.031	19.786	-0.414	-0.414	0.000	0.000	0.000	0.000
108	H	100	TYR	0	0.009	-0.005	13.358	0.452	0.452	0.000	0.000	0.000	0.000
109	H	100	TYR	0	-0.036	-0.013	15.762	-1.634	-1.634	0.000	0.000	0.000	0.000
110	H	100	TYR	0	0.007	0.010	14.133	1.017	1.017	0.000	0.000	0.000	0.000
111	H	100	ALA	0	0.024	0.008	13.003	-1.339	-1.339	0.000	0.000	0.000	0.000
112	H	100	MET	0	-0.017	-0.015	12.037	1.395	1.395	0.000	0.000	0.000	0.000
113	H	101	ASP	-1	-0.796	-0.868	6.589	44.792	44.792	0.000	0.000	0.000	0.000
114	H	102	CYS	0	-0.006	0.012	4.592	0.644	0.765	-0.001	-0.006	-0.114	0.000
115	H	103	TRP	0	0.006	-0.010	7.602	-5.262	-5.262	0.000	0.000	0.000	0.000
116	H	104	GLY	0	0.032	0.015	9.166	2.287	2.287	0.000	0.000	0.000	0.000
117	H	105	GLN	0	0.002	-0.027	9.639	-2.175	-2.175	0.000	0.000	0.000	0.000
118	H	106	GLY	0	-0.017	-0.001	13.062	-0.989	-0.989	0.000	0.000	0.000	0.000
119	H	107	THR	0	-0.012	-0.012	16.316	-0.161	-0.161	0.000	0.000	0.000	0.000
120	H	108	THR	0	-0.029	-0.013	19.554	-0.116	-0.116	0.000	0.000	0.000	0.000
121	H	109	VAL	0	-0.016	0.003	22.967	-0.171	-0.171	0.000	0.000	0.000	0.000
122	H	110	THR	0	-0.003	-0.005	25.856	-0.161	-0.161	0.000	0.000	0.000	0.000
123	H	111	VAL	0	-0.012	-0.003	29.424	-0.091	-0.091	0.000	0.000	0.000	0.000
124	H	112	SER	0	0.073	0.016	32.194	-0.245	-0.245	0.000	0.000	0.000	0.000
125	H	113	SER	0	0.004	0.001	35.531	0.111	0.111	0.000	0.000	0.000	0.000
126	H	114	ALA	0	0.007	0.026	37.674	-0.230	-0.230	0.000	0.000	0.000	0.000
127	H	115	LYS	1	0.969	0.978	38.205	-7.358	-7.358	0.000	0.000	0.000	0.000
128	H	116	THR	0	0.006	0.001	36.361	0.045	0.045	0.000	0.000	0.000	0.000
129	H	117	THR	0	-0.046	-0.015	38.323	-0.305	-0.305	0.000	0.000	0.000	0.000
130	H	118	PRO	0	0.023	0.016	39.216	0.225	0.225	0.000	0.000	0.000	0.000
131	H	119	PRO	0	0.005	0.011	38.608	-0.114	-0.114	0.000	0.000	0.000	0.000
132	H	120	SER	0	-0.029	-0.004	41.175	-0.210	-0.210	0.000	0.000	0.000	0.000
133	H	121	VAL	0	-0.012	-0.017	41.461	0.081	0.081	0.000	0.000	0.000	0.000
134	H	122	TYR	0	-0.008	-0.020	44.129	-0.163	-0.163	0.000	0.000	0.000	0.000
135	H	123	PRO	0	0.007	0.009	45.627	0.144	0.144	0.000	0.000	0.000	0.000
136	H	124	LEU	0	-0.025	-0.006	44.318	-0.113	-0.113	0.000	0.000	0.000	0.000
137	H	125	ALA	0	0.015	0.008	47.692	0.070	0.070	0.000	0.000	0.000	0.000
138	H	126	PRO	0	0.016	-0.001	49.808	-0.044	-0.044	0.000	0.000	0.000	0.000
139	H	127	GLY	0	0.030	0.016	51.740	-0.092	-0.092	0.000	0.000	0.000	0.000
140	H	128	SER	0	-0.007	-0.007	54.206	-0.049	-0.049	0.000	0.000	0.000	0.000
141	H	129	ALA	0	0.010	0.007	55.869	-0.106	-0.106	0.000	0.000	0.000	0.000
142	H	130	ALA	0	0.018	0.023	54.421	0.091	0.091	0.000	0.000	0.000	0.000
143	H	133	GLN	0	-0.028	-0.035	52.485	0.070	0.070	0.000	0.000	0.000	0.000
144	H	134	THR	0	-0.003	0.008	54.370	-0.040	-0.040	0.000	0.000	0.000	0.000
145	H	135	ASN	0	0.012	0.007	52.252	0.085	0.085	0.000	0.000	0.000	0.000
146	H	136	SER	0	0.048	0.005	49.153	0.014	0.014	0.000	0.000	0.000	0.000
147	H	137	MET	0	-0.005	0.023	44.068	-0.022	-0.022	0.000	0.000	0.000	0.000
148	H	138	VAL	0	0.043	0.037	47.767	-0.094	-0.094	0.000	0.000	0.000	0.000
149	H	139	THR	0	-0.033	-0.024	43.428	0.099	0.099	0.000	0.000	0.000	0.000
150	H	140	LEU	0	-0.048	-0.022	44.727	-0.195	-0.195	0.000	0.000	0.000	0.000
151	H	141	GLY	0	0.063	0.005	42.944	0.199	0.199	0.000	0.000	0.000	0.000
152	H	142	CYS	0	-0.060	0.008	40.688	-0.045	-0.045	0.000	0.000	0.000	0.000
153	H	143	LEU	0	-0.003	0.004	41.282	0.184	0.184	0.000	0.000	0.000	0.000
154	H	144	VAL	0	-0.004	0.004	37.964	-0.167	-0.167	0.000	0.000	0.000	0.000
155	H	145	LYS	1	0.947	0.948	39.918	-6.949	-6.949	0.000	0.000	0.000	0.000
156	H	146	GLY	0	0.028	0.015	41.323	-0.102	-0.102	0.000	0.000	0.000	0.000
157	H	147	TYR	0	-0.016	-0.016	33.773	-0.222	-0.222	0.000	0.000	0.000	0.000
158	H	148	PHE	0	0.032	0.037	34.264	0.151	0.151	0.000	0.000	0.000	0.000
159	H	149	PRO	0	0.011	-0.007	31.823	-0.250	-0.250	0.000	0.000	0.000	0.000
160	H	150	GLU	-1	-0.769	-0.870	29.867	9.926	9.926	0.000	0.000	0.000	0.000
161	H	151	PRO	0	0.001	-0.005	27.692	0.097	0.097	0.000	0.000	0.000	0.000
162	H	152	VAL	0	-0.002	-0.021	30.789	-0.221	-0.221	0.000	0.000	0.000	0.000
163	H	153	THR	0	-0.042	-0.013	30.937	0.359	0.359	0.000	0.000	0.000	0.000
164	H	154	VAL	0	-0.009	-0.018	32.620	-0.310	-0.310	0.000	0.000	0.000	0.000
165	H	156	THR	0	-0.017	-0.011	33.606	0.256	0.256	0.000	0.000	0.000	0.000
166	H	157	TRP	0	0.018	0.004	36.150	-0.374	-0.374	0.000	0.000	0.000	0.000
167	H	162	ASN	0	0.018	-0.004	38.883	0.059	0.059	0.000	0.000	0.000	0.000
168	H	163	SER	0	-0.020	-0.021	38.015	-0.041	-0.041	0.000	0.000	0.000	0.000
169	H	164	GLY	0	0.006	0.010	35.272	0.175	0.175	0.000	0.000	0.000	0.000
170	H	165	SER	0	-0.048	-0.024	35.859	0.106	0.106	0.000	0.000	0.000	0.000
171	H	166	LEU	0	-0.051	-0.014	38.500	-0.035	-0.035	0.000	0.000	0.000	0.000
172	H	167	SER	0	0.032	0.011	33.730	0.066	0.066	0.000	0.000	0.000	0.000
173	H	168	SER	0	-0.004	-0.004	35.053	0.185	0.185	0.000	0.000	0.000	0.000
174	H	169	GLY	0	0.015	-0.001	36.843	-0.188	-0.188	0.000	0.000	0.000	0.000
175	H	171	VAL	0	-0.024	-0.008	35.190	-0.218	-0.218	0.000	0.000	0.000	0.000
176	H	172	HIS	0	0.002	0.014	34.687	0.382	0.382	0.000	0.000	0.000	0.000
177	H	173	THR	0	0.018	0.011	32.817	-0.386	-0.386	0.000	0.000	0.000	0.000
178	H	174	PHE	0	-0.038	-0.011	32.911	0.259	0.259	0.000	0.000	0.000	0.000
179	H	175	PRO	0	0.034	0.002	30.531	0.016	0.016	0.000	0.000	0.000	0.000
180	H	176	ALA	0	-0.005	0.016	32.250	-0.311	-0.311	0.000	0.000	0.000	0.000
181	H	177	VAL	0	-0.018	-0.004	33.467	0.193	0.193	0.000	0.000	0.000	0.000
182	H	178	LEU	0	-0.001	-0.003	34.344	-0.138	-0.138	0.000	0.000	0.000	0.000
183	H	179	GLN	0	0.006	-0.007	37.533	-0.184	-0.184	0.000	0.000	0.000	0.000
184	H	180	SER	0	-0.031	-0.030	41.281	-0.126	-0.126	0.000	0.000	0.000	0.000
185	H	183	ASP	-1	-0.894	-0.952	38.987	7.986	7.986	0.000	0.000	0.000	0.000
186	H	184	LEU	0	-0.051	0.005	38.788	0.133	0.133	0.000	0.000	0.000	0.000
187	H	185	TYR	0	0.009	0.003	31.503	-0.032	-0.032	0.000	0.000	0.000	0.000
188	H	186	THR	0	-0.033	-0.023	37.421	-0.232	-0.232	0.000	0.000	0.000	0.000
189	H	187	LEU	0	0.040	0.041	33.518	0.127	0.127	0.000	0.000	0.000	0.000
190	H	188	SER	0	0.000	-0.011	37.401	-0.272	-0.272	0.000	0.000	0.000	0.000
191	H	189	SER	0	0.011	0.000	36.482	0.188	0.188	0.000	0.000	0.000	0.000
192	H	190	SER	0	-0.004	-0.012	38.419	-0.285	-0.285	0.000	0.000	0.000	0.000
193	H	191	VAL	0	0.032	0.017	38.924	0.221	0.221	0.000	0.000	0.000	0.000
194	H	192	THR	0	-0.001	0.005	41.109	-0.241	-0.241	0.000	0.000	0.000	0.000
195	H	193	VAL	0	0.008	0.011	42.584	0.135	0.135	0.000	0.000	0.000	0.000
196	H	194	PRO	0	0.031	0.004	45.213	-0.098	-0.098	0.000	0.000	0.000	0.000
197	H	195	SER	0	-0.007	-0.021	48.196	-0.048	-0.048	0.000	0.000	0.000	0.000
198	H	196	SER	0	-0.008	-0.008	51.383	-0.061	-0.061	0.000	0.000	0.000	0.000
199	H	198	PRO	0	0.033	0.030	47.733	-0.058	-0.058	0.000	0.000	0.000	0.000
200	H	199	ARG	1	0.943	1.032	49.074	-6.266	-6.266	0.000	0.000	0.000	0.000
201	H	200	PRO	0	-0.061	-0.057	51.149	-0.013	-0.013	0.000	0.000	0.000	0.000
202	H	202	SER	0	-0.005	-0.013	53.517	-0.062	-0.062	0.000	0.000	0.000	0.000
203	H	203	GLU	-1	-0.906	-0.950	49.188	6.383	6.383	0.000	0.000	0.000	0.000
204	H	204	THR	0	-0.072	-0.041	47.984	-0.025	-0.025	0.000	0.000	0.000	0.000
205	H	205	VAL	0	0.032	0.017	44.009	0.118	0.118	0.000	0.000	0.000	0.000
206	H	206	THR	0	-0.002	-0.017	43.235	-0.181	-0.181	0.000	0.000	0.000	0.000
207	H	209	ASN	0	0.019	-0.001	38.009	-0.051	-0.051	0.000	0.000	0.000	0.000
208	H	210	VAL	0	0.008	-0.004	37.300	0.218	0.218	0.000	0.000	0.000	0.000
209	H	211	ALA	0	-0.006	-0.001	34.233	-0.188	-0.188	0.000	0.000	0.000	0.000
210	H	212	HIS	0	0.038	0.031	34.427	0.011	0.011	0.000	0.000	0.000	0.000
211	H	213	PRO	0	0.013	-0.008	30.536	-0.215	-0.215	0.000	0.000	0.000	0.000
212	H	214	ALA	0	0.014	0.022	32.818	-0.119	-0.119	0.000	0.000	0.000	0.000
213	H	215	SER	0	-0.019	-0.033	33.914	-0.184	-0.184	0.000	0.000	0.000	0.000
214	H	216	SER	0	-0.031	-0.009	36.101	-0.177	-0.177	0.000	0.000	0.000	0.000
215	H	217	THR	0	-0.019	-0.001	37.262	-0.270	-0.270	0.000	0.000	0.000	0.000
216	H	218	LYS	1	0.969	0.973	35.891	-8.232	-8.232	0.000	0.000	0.000	0.000
217	H	219	VAL	0	-0.023	-0.008	39.729	-0.237	-0.237	0.000	0.000	0.000	0.000
218	H	220	ASP	-1	-0.810	-0.892	41.410	7.762	7.762	0.000	0.000	0.000	0.000
219	H	221	LYS	1	0.874	0.945	43.642	-6.907	-6.907	0.000	0.000	0.000	0.000
220	H	222	LYS	1	0.994	1.005	45.617	-6.023	-6.023	0.000	0.000	0.000	0.000
221	H	223	ILE	0	-0.023	-0.015	45.276	-0.118	-0.118	0.000	0.000	0.000	0.000
222	H	226	VAL	0	-0.025	-0.016	49.001	-0.037	-0.037	0.000	0.000	0.000	0.000
223	H	227	PRO	0	-0.045	-0.034	52.757	0.056	0.056	0.000	0.000	0.000	0.000
224	H	228	ARG	1	0.914	0.939	53.674	-5.816	-5.816	0.000	0.000	0.000	0.000
225	H	229	ASP	-1	-0.916	-0.937	56.625	5.155	5.155	0.000	0.000	0.000	0.000
226	H	230	CYS	0	-0.025	-0.006	60.149	0.012	0.012	0.000	0.000	0.000	0.000

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