FMO DATABASE

FMODB ID: ZVGYN

Calculation Name: 1KF9-C-Xray372

Preferred Name: Growth hormone receptor

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1KF9

Chain ID: C

ChEMBL ID: CHEMBL1976

UniProt ID: P10912

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1940046.990641
FMO2-HF: Nuclear repulsion	1863989.658737
FMO2-HF: Total energy	-76057.331904
FMO2-MP2: Total energy	-76277.205692

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(C:533:PRO)

Summations of interaction energy for fragment #1(C:533: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.
-4.224	-0.186	5.44	-3.227	-6.251	-0.015

Interaction energy analysis for fragmet #1(C:533:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.013

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	C	535	PHE	0	0.061	0.039	3.452	-0.793	1.340	-0.032	-0.977	-1.124	0.000
4	C	536	THR	0	-0.136	-0.049	5.659	-0.249	-0.249	0.000	0.000	0.000	0.000
5	C	537	LYS	1	0.957	0.962	7.996	0.132	0.132	0.000	0.000	0.000	0.000
6	C	538	CYS	0	-0.103	-0.041	10.214	-0.010	-0.010	0.000	0.000	0.000	0.000
7	C	539	ARG	1	0.795	0.848	13.415	-0.016	-0.016	0.000	0.000	0.000	0.000
8	C	540	SER	0	-0.084	-0.120	17.005	0.022	0.022	0.000	0.000	0.000	0.000
9	C	541	PRO	0	-0.013	-0.011	20.241	-0.016	-0.016	0.000	0.000	0.000	0.000
10	C	542	GLU	-1	-0.720	-0.887	22.670	0.043	0.043	0.000	0.000	0.000	0.000
11	C	543	ARG	1	0.776	0.886	24.148	-0.021	-0.021	0.000	0.000	0.000	0.000
12	C	544	GLU	-1	-0.924	-0.955	25.211	0.048	0.048	0.000	0.000	0.000	0.000
13	C	545	THR	0	-0.016	-0.022	21.546	0.015	0.015	0.000	0.000	0.000	0.000
14	C	546	PHE	0	0.014	0.059	15.467	-0.018	-0.018	0.000	0.000	0.000	0.000
15	C	547	SER	0	0.020	0.030	14.809	0.023	0.023	0.000	0.000	0.000	0.000
16	C	549	HIS	0	0.115	0.080	8.914	0.078	0.078	0.000	0.000	0.000	0.000
17	C	550	TRP	0	0.038	-0.021	3.448	-0.191	0.211	0.005	-0.070	-0.337	0.000
18	C	551	THR	0	0.001	0.025	2.178	-1.696	-2.207	4.854	-1.445	-2.898	-0.019
19	C	564	ILE	0	-0.042	-0.029	2.926	-0.962	0.018	0.426	-0.373	-1.033	0.002
20	C	565	GLN	0	-0.001	-0.001	6.394	-0.172	-0.172	0.000	0.000	0.000	0.000
21	C	566	LEU	0	-0.014	-0.019	8.363	0.386	0.386	0.000	0.000	0.000	0.000
22	C	567	PHE	0	-0.003	0.006	10.347	-0.198	-0.198	0.000	0.000	0.000	0.000
23	C	568	TYR	0	-0.013	-0.023	12.671	-0.004	-0.004	0.000	0.000	0.000	0.000
24	C	569	THR	0	0.021	0.017	15.386	-0.031	-0.031	0.000	0.000	0.000	0.000
25	C	570	ARG	1	0.982	0.977	18.433	-0.162	-0.162	0.000	0.000	0.000	0.000
26	C	571	ARG	1	0.948	0.962	18.832	-0.110	-0.110	0.000	0.000	0.000	0.000
27	C	572	ASN	0	0.045	0.018	24.322	-0.013	-0.013	0.000	0.000	0.000	0.000
28	C	573	THR	0	-0.037	-0.011	27.009	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	574	GLN	0	0.031	0.008	25.164	0.017	0.017	0.000	0.000	0.000	0.000
30	C	575	GLU	-1	-0.843	-0.901	28.386	0.071	0.071	0.000	0.000	0.000	0.000
31	C	576	TRP	0	-0.049	-0.054	27.708	0.010	0.010	0.000	0.000	0.000	0.000
32	C	577	THR	0	-0.081	-0.045	22.634	0.008	0.008	0.000	0.000	0.000	0.000
33	C	578	GLN	0	-0.020	-0.003	18.758	0.025	0.025	0.000	0.000	0.000	0.000
34	C	579	GLU	-1	-0.893	-0.927	20.805	0.238	0.238	0.000	0.000	0.000	0.000
35	C	580	TRP	0	-0.092	-0.053	13.530	0.033	0.033	0.000	0.000	0.000	0.000
36	C	581	LYS	1	0.974	0.994	17.508	-0.265	-0.265	0.000	0.000	0.000	0.000
37	C	582	GLU	-1	-0.767	-0.851	14.011	0.707	0.707	0.000	0.000	0.000	0.000
38	C	583	CYS	0	-0.127	-0.015	10.655	-0.062	-0.062	0.000	0.000	0.000	0.000
39	C	584	PRO	0	-0.034	-0.019	15.089	-0.010	-0.010	0.000	0.000	0.000	0.000
40	C	585	ASP	-1	-0.795	-0.906	16.762	0.182	0.182	0.000	0.000	0.000	0.000
41	C	586	TYR	0	-0.034	-0.082	10.627	0.104	0.104	0.000	0.000	0.000	0.000
42	C	587	VAL	0	0.049	0.053	14.112	-0.002	-0.002	0.000	0.000	0.000	0.000
43	C	588	SER	0	-0.017	-0.007	16.921	-0.035	-0.035	0.000	0.000	0.000	0.000
44	C	589	ALA	0	-0.060	-0.015	14.990	-0.029	-0.029	0.000	0.000	0.000	0.000
45	C	590	GLY	0	-0.045	0.009	14.734	-0.026	-0.026	0.000	0.000	0.000	0.000
46	C	591	GLU	-1	-0.840	-0.935	10.955	0.309	0.309	0.000	0.000	0.000	0.000
47	C	592	ASN	0	-0.147	-0.068	5.659	-0.141	-0.141	0.000	0.000	0.000	0.000
48	C	593	SER	0	0.011	-0.053	8.496	-0.051	-0.051	0.000	0.000	0.000	0.000
49	C	595	TYR	0	0.034	-0.008	12.749	-0.060	-0.060	0.000	0.000	0.000	0.000
50	C	596	PHE	0	-0.026	-0.022	14.043	0.028	0.028	0.000	0.000	0.000	0.000
51	C	597	ASN	0	0.114	0.053	18.972	-0.017	-0.017	0.000	0.000	0.000	0.000
52	C	598	SER	0	0.082	0.049	22.604	0.003	0.003	0.000	0.000	0.000	0.000
53	C	599	SER	0	-0.077	-0.022	24.239	-0.003	-0.003	0.000	0.000	0.000	0.000
54	C	600	PHE	0	0.012	0.008	20.917	0.005	0.005	0.000	0.000	0.000	0.000
55	C	601	THR	0	-0.049	0.020	21.908	0.012	0.012	0.000	0.000	0.000	0.000
56	C	602	SER	0	-0.028	-0.012	23.268	-0.014	-0.014	0.000	0.000	0.000	0.000
57	C	603	ILE	0	0.034	0.003	24.231	0.005	0.005	0.000	0.000	0.000	0.000
58	C	604	TRP	0	-0.004	0.007	26.312	-0.006	-0.006	0.000	0.000	0.000	0.000
59	C	605	ILE	0	-0.061	-0.018	24.562	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	606	PRO	0	0.025	0.001	21.166	0.008	0.008	0.000	0.000	0.000	0.000
61	C	607	TYR	0	-0.059	-0.090	17.125	0.013	0.013	0.000	0.000	0.000	0.000
62	C	608	CYS	0	-0.174	-0.086	11.794	0.031	0.031	0.000	0.000	0.000	0.000
63	C	609	ILE	0	-0.026	-0.018	10.120	0.020	0.020	0.000	0.000	0.000	0.000
64	C	610	LYS	1	0.971	0.971	9.051	-0.452	-0.452	0.000	0.000	0.000	0.000
65	C	611	LEU	0	0.009	0.034	3.262	-0.774	0.260	0.187	-0.362	-0.859	0.002
66	C	621	LYS	1	0.952	1.000	10.611	-0.039	-0.039	0.000	0.000	0.000	0.000
67	C	623	PHE	0	0.051	0.029	14.004	-0.038	-0.038	0.000	0.000	0.000	0.000
68	C	624	SER	0	0.049	0.030	17.995	0.020	0.020	0.000	0.000	0.000	0.000
69	C	625	VAL	0	0.064	0.027	20.321	-0.012	-0.012	0.000	0.000	0.000	0.000
70	C	626	ASP	-1	-0.741	-0.870	21.331	0.011	0.011	0.000	0.000	0.000	0.000
71	C	627	GLU	-1	-0.952	-0.993	19.503	-0.010	-0.010	0.000	0.000	0.000	0.000
72	C	628	ILE	0	-0.110	-0.033	16.155	-0.016	-0.016	0.000	0.000	0.000	0.000
73	C	629	VAL	0	0.048	0.041	18.949	0.009	0.009	0.000	0.000	0.000	0.000
74	C	630	GLN	0	-0.042	-0.028	17.459	-0.015	-0.015	0.000	0.000	0.000	0.000
75	C	631	PRO	0	0.037	0.058	22.128	0.009	0.009	0.000	0.000	0.000	0.000
76	C	632	ASP	-1	-0.842	-0.908	23.469	-0.017	-0.017	0.000	0.000	0.000	0.000
77	C	633	PRO	0	0.003	-0.005	24.754	0.001	0.001	0.000	0.000	0.000	0.000
78	C	634	PRO	0	-0.052	-0.012	27.647	0.005	0.005	0.000	0.000	0.000	0.000
79	C	635	ILE	0	0.018	-0.001	31.103	-0.003	-0.003	0.000	0.000	0.000	0.000
80	C	636	ALA	0	-0.009	-0.019	33.359	0.000	0.000	0.000	0.000	0.000	0.000
81	C	637	LEU	0	0.005	0.016	34.217	0.001	0.001	0.000	0.000	0.000	0.000
82	C	638	ASN	0	-0.028	-0.021	37.602	0.000	0.000	0.000	0.000	0.000	0.000
83	C	639	TRP	0	0.059	0.025	41.076	0.001	0.001	0.000	0.000	0.000	0.000
84	C	640	THR	0	0.005	0.010	43.978	0.002	0.002	0.000	0.000	0.000	0.000
85	C	641	LEU	0	0.023	0.017	47.677	-0.001	-0.001	0.000	0.000	0.000	0.000
86	C	642	LEU	0	-0.068	0.002	48.647	0.001	0.001	0.000	0.000	0.000	0.000
87	C	643	ASN	0	0.021	-0.022	51.961	0.002	0.002	0.000	0.000	0.000	0.000
88	C	644	VAL	0	0.011	0.004	53.689	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	645	SER	0	-0.047	-0.006	55.213	0.001	0.001	0.000	0.000	0.000	0.000
90	C	646	LEU	0	0.114	0.027	57.145	0.000	0.000	0.000	0.000	0.000	0.000
91	C	647	THR	0	-0.072	-0.025	58.800	0.000	0.000	0.000	0.000	0.000	0.000
92	C	648	GLY	0	0.022	0.007	57.422	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	649	ILE	0	0.002	-0.008	53.630	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	650	HIS	0	-0.032	0.001	50.362	-0.003	-0.003	0.000	0.000	0.000	0.000
95	C	651	ALA	0	0.028	0.017	50.046	0.002	0.002	0.000	0.000	0.000	0.000
96	C	652	ASP	-1	-0.829	-0.883	48.928	-0.025	-0.025	0.000	0.000	0.000	0.000
97	C	653	ILE	0	0.004	-0.017	43.498	0.001	0.001	0.000	0.000	0.000	0.000
98	C	654	GLN	0	0.006	-0.020	44.978	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	655	VAL	0	-0.027	-0.004	39.073	0.000	0.000	0.000	0.000	0.000	0.000
100	C	656	ARG	1	0.892	0.939	41.285	0.016	0.016	0.000	0.000	0.000	0.000
101	C	657	TRP	0	-0.028	-0.017	35.439	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	658	GLU	-1	-0.887	-0.950	35.841	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	659	ALA	0	-0.003	-0.001	33.352	-0.003	-0.003	0.000	0.000	0.000	0.000
104	C	660	PRO	0	0.003	0.002	28.566	0.002	0.002	0.000	0.000	0.000	0.000
105	C	661	ARG	1	1.024	1.012	30.654	0.002	0.002	0.000	0.000	0.000	0.000
106	C	662	ASN	0	-0.034	0.003	25.412	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	663	ALA	0	-0.034	-0.035	29.404	0.004	0.004	0.000	0.000	0.000	0.000
108	C	664	ASP	-1	-0.846	-0.905	30.739	0.025	0.025	0.000	0.000	0.000	0.000
109	C	665	ILE	0	0.040	0.010	33.264	0.000	0.000	0.000	0.000	0.000	0.000
110	C	666	GLN	0	-0.060	-0.052	36.812	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	667	LYS	1	0.772	0.920	31.450	-0.034	-0.034	0.000	0.000	0.000	0.000
112	C	668	GLY	0	0.062	0.048	35.130	0.001	0.001	0.000	0.000	0.000	0.000
113	C	669	TRP	0	-0.056	-0.059	30.422	-0.003	-0.003	0.000	0.000	0.000	0.000
114	C	670	MET	0	0.062	0.056	26.173	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	671	VAL	0	-0.029	-0.010	31.017	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	672	LEU	0	-0.010	-0.028	28.908	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	673	GLU	-1	-0.920	-0.945	31.609	-0.026	-0.026	0.000	0.000	0.000	0.000
118	C	674	TYR	0	-0.008	-0.040	31.909	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	675	GLU	-1	-0.820	-0.899	30.747	-0.059	-0.059	0.000	0.000	0.000	0.000
120	C	676	LEU	0	0.005	0.010	32.630	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	677	GLN	0	-0.008	-0.018	30.772	-0.005	-0.005	0.000	0.000	0.000	0.000
122	C	678	TYR	0	0.024	-0.008	34.865	0.001	0.001	0.000	0.000	0.000	0.000
123	C	679	LYS	1	0.837	0.932	34.324	0.061	0.061	0.000	0.000	0.000	0.000
124	C	680	GLU	-1	-0.752	-0.854	38.368	-0.045	-0.045	0.000	0.000	0.000	0.000
125	C	681	VAL	0	0.038	0.000	38.455	-0.004	-0.004	0.000	0.000	0.000	0.000
126	C	682	ASN	0	-0.069	-0.044	37.913	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	683	GLU	-1	-0.921	-0.946	38.491	-0.052	-0.052	0.000	0.000	0.000	0.000
128	C	684	THR	0	0.015	-0.003	33.580	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	685	LYS	1	0.893	0.930	30.739	0.088	0.088	0.000	0.000	0.000	0.000
130	C	686	TRP	0	-0.002	0.002	31.632	0.004	0.004	0.000	0.000	0.000	0.000
131	C	687	LYS	1	0.903	0.976	35.003	0.044	0.044	0.000	0.000	0.000	0.000
132	C	688	MET	0	-0.046	-0.027	32.442	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	689	MET	0	-0.005	0.004	35.597	0.002	0.002	0.000	0.000	0.000	0.000
134	C	690	ASP	-1	-0.904	-0.948	35.986	-0.038	-0.038	0.000	0.000	0.000	0.000
135	C	691	PRO	0	-0.048	-0.028	33.569	0.002	0.002	0.000	0.000	0.000	0.000
136	C	692	ILE	0	0.012	0.036	35.680	0.003	0.003	0.000	0.000	0.000	0.000
137	C	693	LEU	0	0.030	-0.010	36.411	0.000	0.000	0.000	0.000	0.000	0.000
138	C	694	THR	0	-0.084	-0.042	38.204	0.002	0.002	0.000	0.000	0.000	0.000
139	C	695	THR	0	0.001	0.001	36.988	-0.002	-0.002	0.000	0.000	0.000	0.000
140	C	696	SER	0	0.002	-0.015	39.154	0.000	0.000	0.000	0.000	0.000	0.000
141	C	697	VAL	0	0.005	0.027	39.672	0.001	0.001	0.000	0.000	0.000	0.000
142	C	698	PRO	0	-0.005	-0.002	42.648	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	699	VAL	0	0.010	0.022	41.773	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	700	TYR	0	0.007	-0.015	44.361	0.002	0.002	0.000	0.000	0.000	0.000
145	C	701	SER	0	-0.020	-0.018	46.602	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	702	LEU	0	-0.002	0.020	43.789	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	703	LYS	1	0.876	0.911	47.429	0.034	0.034	0.000	0.000	0.000	0.000
148	C	704	VAL	0	0.033	0.005	48.462	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	705	ASP	-1	-0.894	-0.935	50.306	-0.029	-0.029	0.000	0.000	0.000	0.000
150	C	706	LYS	1	0.709	0.848	44.294	0.040	0.040	0.000	0.000	0.000	0.000
151	C	707	GLU	-1	-0.871	-0.922	41.580	-0.037	-0.037	0.000	0.000	0.000	0.000
152	C	708	TYR	0	-0.031	-0.020	40.960	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	709	GLU	-1	-0.829	-0.914	34.625	-0.059	-0.059	0.000	0.000	0.000	0.000
154	C	710	VAL	0	-0.020	-0.032	36.461	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	711	ARG	1	0.909	0.982	28.253	0.076	0.076	0.000	0.000	0.000	0.000
156	C	712	VAL	0	0.035	0.013	32.236	-0.001	-0.001	0.000	0.000	0.000	0.000
157	C	713	ARG	1	0.888	0.965	25.905	0.074	0.074	0.000	0.000	0.000	0.000
158	C	714	SER	0	0.028	0.003	27.909	0.005	0.005	0.000	0.000	0.000	0.000
159	C	715	LYS	1	0.835	0.899	26.561	0.027	0.027	0.000	0.000	0.000	0.000
160	C	716	GLN	0	0.080	0.056	26.937	0.004	0.004	0.000	0.000	0.000	0.000
161	C	717	ARG	1	0.984	1.000	28.891	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	718	ASN	0	-0.045	-0.049	30.370	0.003	0.003	0.000	0.000	0.000	0.000
163	C	719	SER	0	-0.028	0.009	25.926	0.002	0.002	0.000	0.000	0.000	0.000
164	C	720	GLY	0	0.102	0.074	22.742	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	721	ASN	0	-0.072	-0.047	20.898	-0.003	-0.003	0.000	0.000	0.000	0.000
166	C	722	TYR	0	0.003	-0.007	23.631	0.009	0.009	0.000	0.000	0.000	0.000
167	C	723	GLY	0	-0.004	0.009	22.738	-0.007	-0.007	0.000	0.000	0.000	0.000
168	C	724	GLU	-1	-0.949	-0.977	20.745	-0.121	-0.121	0.000	0.000	0.000	0.000
169	C	725	PHE	0	-0.072	-0.049	23.998	0.009	0.009	0.000	0.000	0.000	0.000
170	C	726	SER	0	0.009	0.000	27.245	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	727	GLU	-1	-0.944	-0.968	29.772	-0.044	-0.044	0.000	0.000	0.000	0.000
172	C	728	VAL	0	-0.047	-0.020	31.192	0.002	0.002	0.000	0.000	0.000	0.000
173	C	729	LEU	0	0.004	0.013	33.558	0.002	0.002	0.000	0.000	0.000	0.000
174	C	730	TYR	0	0.020	0.005	34.742	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	731	VAL	0	-0.041	-0.033	39.623	0.003	0.003	0.000	0.000	0.000	0.000
176	C	732	THR	0	0.046	-0.024	42.940	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	733	LEU	0	-0.050	0.032	46.167	0.002	0.002	0.000	0.000	0.000	0.000
178	C	734	PRO	0	0.022	0.019	49.216	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:533:PRO)