FMO DATABASE

FMODB ID: QV41Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1936502.800408
FMO2-HF: Nuclear repulsion	1860441.950367
FMO2-HF: Total energy	-76060.85004
FMO2-MP2: Total energy	-76280.323294

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.
-14.185	-23.203	24.386	-8.485	-6.883	0.024

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 : 0.036 / q_NPA : 0.023

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	0.073	0.036	3.873	0.677	2.420	-0.021	-0.844	-0.878	0.001
4	C	536	THR	0	-0.074	-0.032	7.014	-0.651	-0.651	0.000	0.000	0.000	0.000
5	C	537	LYS	1	0.876	0.922	9.071	-0.779	-0.779	0.000	0.000	0.000	0.000
6	C	538	CYS	0	-0.070	-0.028	11.406	0.067	0.067	0.000	0.000	0.000	0.000
7	C	539	ARG	1	0.763	0.848	14.694	-0.403	-0.403	0.000	0.000	0.000	0.000
8	C	540	SER	0	0.010	-0.003	18.449	0.017	0.017	0.000	0.000	0.000	0.000
9	C	541	PRO	0	-0.025	0.004	21.738	-0.015	-0.015	0.000	0.000	0.000	0.000
10	C	542	GLU	-1	-0.694	-0.847	24.244	0.233	0.233	0.000	0.000	0.000	0.000
11	C	543	ARG	1	0.802	0.901	25.695	-0.145	-0.145	0.000	0.000	0.000	0.000
12	C	544	GLU	-1	-0.919	-0.949	26.348	0.144	0.144	0.000	0.000	0.000	0.000
13	C	545	THR	0	-0.116	-0.089	23.078	0.010	0.010	0.000	0.000	0.000	0.000
14	C	546	PHE	0	0.003	-0.009	16.059	-0.006	-0.006	0.000	0.000	0.000	0.000
15	C	547	SER	0	0.013	0.023	15.993	0.029	0.029	0.000	0.000	0.000	0.000
16	C	549	HIS	0	0.081	0.036	10.413	0.153	0.153	0.000	0.000	0.000	0.000
17	C	550	TRP	0	-0.036	-0.018	4.818	-1.011	-0.835	-0.001	-0.029	-0.145	0.000
18	C	551	THR	0	0.011	-0.012	1.749	-14.061	-26.085	23.345	-7.169	-4.153	0.027
19	C	564	ILE	0	0.008	0.008	2.474	-1.066	-0.552	0.861	-0.281	-1.094	-0.004
20	C	565	GLN	0	-0.025	-0.028	6.089	0.300	0.300	0.000	0.000	0.000	0.000
21	C	566	LEU	0	-0.012	0.017	7.855	0.085	0.085	0.000	0.000	0.000	0.000
22	C	567	PHE	0	0.014	0.005	9.909	-0.108	-0.108	0.000	0.000	0.000	0.000
23	C	568	TYR	0	-0.032	-0.032	12.259	0.005	0.005	0.000	0.000	0.000	0.000
24	C	569	THR	0	0.030	0.001	15.061	-0.035	-0.035	0.000	0.000	0.000	0.000
25	C	570	ARG	1	0.920	0.943	18.333	-0.144	-0.144	0.000	0.000	0.000	0.000
26	C	571	ARG	1	0.910	0.953	19.136	-0.070	-0.070	0.000	0.000	0.000	0.000
27	C	572	ASN	0	0.046	0.006	24.270	0.003	0.003	0.000	0.000	0.000	0.000
28	C	573	THR	0	-0.021	0.015	27.037	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	574	GLN	0	0.026	-0.008	25.138	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	575	GLU	-1	-0.823	-0.895	28.859	0.005	0.005	0.000	0.000	0.000	0.000
31	C	576	TRP	0	-0.027	-0.036	27.744	0.003	0.003	0.000	0.000	0.000	0.000
32	C	577	THR	0	-0.112	-0.056	23.128	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	578	GLN	0	-0.007	-0.002	19.017	-0.014	-0.014	0.000	0.000	0.000	0.000
34	C	579	GLU	-1	-0.809	-0.877	21.088	0.083	0.083	0.000	0.000	0.000	0.000
35	C	580	TRP	0	-0.027	-0.001	13.488	0.007	0.007	0.000	0.000	0.000	0.000
36	C	581	LYS	1	0.814	0.893	17.335	-0.133	-0.133	0.000	0.000	0.000	0.000
37	C	582	GLU	-1	-0.764	-0.840	13.555	0.381	0.381	0.000	0.000	0.000	0.000
38	C	583	CYS	0	-0.081	-0.021	11.592	-0.151	-0.151	0.000	0.000	0.000	0.000
39	C	584	PRO	0	-0.032	-0.011	15.079	-0.020	-0.020	0.000	0.000	0.000	0.000
40	C	585	ASP	-1	-0.779	-0.859	17.233	0.394	0.394	0.000	0.000	0.000	0.000
41	C	586	TYR	0	-0.009	-0.054	10.648	0.090	0.090	0.000	0.000	0.000	0.000
42	C	587	VAL	0	0.006	0.025	14.522	0.073	0.073	0.000	0.000	0.000	0.000
43	C	588	SER	0	-0.041	-0.061	17.258	-0.009	-0.009	0.000	0.000	0.000	0.000
44	C	589	ALA	0	-0.057	-0.021	15.696	-0.030	-0.030	0.000	0.000	0.000	0.000
45	C	590	GLY	0	-0.037	-0.012	15.809	0.071	0.071	0.000	0.000	0.000	0.000
46	C	591	GLU	-1	-0.822	-0.920	11.213	1.032	1.032	0.000	0.000	0.000	0.000
47	C	592	ASN	0	-0.113	-0.063	6.489	1.009	1.009	0.000	0.000	0.000	0.000
48	C	593	SER	0	-0.014	-0.010	9.173	0.319	0.319	0.000	0.000	0.000	0.000
49	C	595	TYR	0	-0.003	-0.014	13.907	-0.023	-0.023	0.000	0.000	0.000	0.000
50	C	596	PHE	0	-0.014	-0.011	14.543	-0.027	-0.027	0.000	0.000	0.000	0.000
51	C	597	ASN	0	0.122	0.070	19.773	-0.032	-0.032	0.000	0.000	0.000	0.000
52	C	598	SER	0	0.081	0.029	23.452	0.001	0.001	0.000	0.000	0.000	0.000
53	C	599	SER	0	-0.059	-0.024	25.462	-0.012	-0.012	0.000	0.000	0.000	0.000
54	C	600	PHE	0	0.002	-0.007	20.974	-0.009	-0.009	0.000	0.000	0.000	0.000
55	C	601	THR	0	-0.040	0.018	21.965	0.016	0.016	0.000	0.000	0.000	0.000
56	C	602	SER	0	-0.007	0.000	23.670	-0.017	-0.017	0.000	0.000	0.000	0.000
57	C	603	ILE	0	-0.006	-0.006	24.862	0.003	0.003	0.000	0.000	0.000	0.000
58	C	604	TRP	0	0.019	0.010	26.720	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	605	ILE	0	-0.034	0.001	24.284	-0.012	-0.012	0.000	0.000	0.000	0.000
60	C	606	PRO	0	-0.019	-0.003	21.390	0.017	0.017	0.000	0.000	0.000	0.000
61	C	607	TYR	0	0.015	-0.037	17.414	-0.021	-0.021	0.000	0.000	0.000	0.000
62	C	608	CYS	0	-0.156	-0.083	12.194	-0.019	-0.019	0.000	0.000	0.000	0.000
63	C	609	ILE	0	0.009	0.010	10.434	0.011	0.011	0.000	0.000	0.000	0.000
64	C	610	LYS	1	0.881	0.939	9.026	-0.061	-0.061	0.000	0.000	0.000	0.000
65	C	611	LEU	0	-0.021	-0.014	2.770	-0.893	-0.320	0.202	-0.162	-0.613	0.000
66	C	621	LYS	1	0.939	0.978	10.801	-0.199	-0.199	0.000	0.000	0.000	0.000
67	C	623	PHE	0	0.002	0.002	14.178	0.001	0.001	0.000	0.000	0.000	0.000
68	C	624	SER	0	0.023	0.008	18.282	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	625	VAL	0	0.058	0.012	20.949	0.014	0.014	0.000	0.000	0.000	0.000
70	C	626	ASP	-1	-0.699	-0.840	22.143	0.149	0.149	0.000	0.000	0.000	0.000
71	C	627	GLU	-1	-0.856	-0.913	19.297	0.128	0.128	0.000	0.000	0.000	0.000
72	C	628	ILE	0	-0.051	-0.018	17.045	0.005	0.005	0.000	0.000	0.000	0.000
73	C	629	VAL	0	0.009	0.020	20.192	0.030	0.030	0.000	0.000	0.000	0.000
74	C	630	GLN	0	0.020	0.008	18.953	0.028	0.028	0.000	0.000	0.000	0.000
75	C	631	PRO	0	0.055	0.050	23.325	0.027	0.027	0.000	0.000	0.000	0.000
76	C	632	ASP	-1	-0.788	-0.869	24.051	0.303	0.303	0.000	0.000	0.000	0.000
77	C	633	PRO	0	0.019	0.006	25.500	-0.016	-0.016	0.000	0.000	0.000	0.000
78	C	634	PRO	0	-0.048	-0.005	28.578	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	635	ILE	0	0.006	-0.007	31.882	0.004	0.004	0.000	0.000	0.000	0.000
80	C	636	ALA	0	0.028	0.007	34.346	-0.007	-0.007	0.000	0.000	0.000	0.000
81	C	637	LEU	0	-0.009	0.013	34.627	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	638	ASN	0	-0.008	-0.003	38.188	-0.007	-0.007	0.000	0.000	0.000	0.000
83	C	639	TRP	0	0.041	0.013	41.886	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	640	THR	0	-0.042	-0.019	44.692	0.000	0.000	0.000	0.000	0.000	0.000
85	C	641	LEU	0	0.023	0.023	48.482	0.000	0.000	0.000	0.000	0.000	0.000
86	C	642	LEU	0	-0.057	-0.010	49.801	0.000	0.000	0.000	0.000	0.000	0.000
87	C	643	ASN	0	-0.009	-0.017	52.783	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	644	VAL	0	0.008	0.002	53.881	0.001	0.001	0.000	0.000	0.000	0.000
89	C	645	SER	0	-0.005	-0.006	55.821	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	646	LEU	0	0.048	0.015	57.832	0.000	0.000	0.000	0.000	0.000	0.000
91	C	647	THR	0	-0.033	-0.008	58.752	0.000	0.000	0.000	0.000	0.000	0.000
92	C	648	GLY	0	0.021	0.022	57.795	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	649	ILE	0	-0.010	-0.030	54.000	0.002	0.002	0.000	0.000	0.000	0.000
94	C	650	HIS	0	0.009	0.027	51.405	0.001	0.001	0.000	0.000	0.000	0.000
95	C	651	ALA	0	0.034	0.019	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	652	ASP	-1	-0.828	-0.897	49.639	0.041	0.041	0.000	0.000	0.000	0.000
97	C	653	ILE	0	0.005	-0.007	43.917	0.000	0.000	0.000	0.000	0.000	0.000
98	C	654	GLN	0	0.018	0.022	45.884	0.002	0.002	0.000	0.000	0.000	0.000
99	C	655	VAL	0	0.020	0.006	39.767	0.001	0.001	0.000	0.000	0.000	0.000
100	C	656	ARG	1	0.893	0.921	41.883	-0.070	-0.070	0.000	0.000	0.000	0.000
101	C	657	TRP	0	-0.025	-0.003	36.233	0.001	0.001	0.000	0.000	0.000	0.000
102	C	658	GLU	-1	-0.798	-0.883	37.047	0.110	0.110	0.000	0.000	0.000	0.000
103	C	659	ALA	0	0.030	0.006	34.832	0.004	0.004	0.000	0.000	0.000	0.000
104	C	660	PRO	0	0.023	0.012	29.686	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	661	ARG	1	0.842	0.894	31.704	-0.132	-0.132	0.000	0.000	0.000	0.000
106	C	662	ASN	0	-0.035	-0.022	26.434	-0.015	-0.015	0.000	0.000	0.000	0.000
107	C	663	ALA	0	-0.016	-0.009	30.751	0.002	0.002	0.000	0.000	0.000	0.000
108	C	664	ASP	-1	-0.839	-0.924	32.148	0.118	0.118	0.000	0.000	0.000	0.000
109	C	665	ILE	0	0.024	0.008	34.561	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	666	GLN	0	-0.024	-0.012	37.954	-0.006	-0.006	0.000	0.000	0.000	0.000
111	C	667	LYS	1	0.750	0.871	32.565	-0.148	-0.148	0.000	0.000	0.000	0.000
112	C	668	GLY	0	0.000	0.013	36.641	-0.004	-0.004	0.000	0.000	0.000	0.000
113	C	669	TRP	0	-0.027	-0.035	29.852	-0.008	-0.008	0.000	0.000	0.000	0.000
114	C	670	MET	0	0.008	0.030	27.881	0.002	0.002	0.000	0.000	0.000	0.000
115	C	671	VAL	0	-0.020	-0.002	32.385	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	672	LEU	0	-0.001	-0.006	30.317	0.001	0.001	0.000	0.000	0.000	0.000
117	C	673	GLU	-1	-0.844	-0.914	32.363	0.083	0.083	0.000	0.000	0.000	0.000
118	C	674	TYR	0	0.012	-0.017	32.677	0.015	0.015	0.000	0.000	0.000	0.000
119	C	675	GLU	-1	-0.716	-0.815	31.861	0.084	0.084	0.000	0.000	0.000	0.000
120	C	676	LEU	0	-0.001	0.008	33.290	0.008	0.008	0.000	0.000	0.000	0.000
121	C	677	GLN	0	-0.007	-0.018	30.538	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	678	TYR	0	0.030	0.005	35.186	0.003	0.003	0.000	0.000	0.000	0.000
123	C	679	LYS	1	0.783	0.897	34.395	-0.072	-0.072	0.000	0.000	0.000	0.000
124	C	680	GLU	-1	-0.750	-0.849	38.847	0.048	0.048	0.000	0.000	0.000	0.000
125	C	681	VAL	0	0.046	0.031	38.278	0.001	0.001	0.000	0.000	0.000	0.000
126	C	682	ASN	0	-0.064	-0.056	37.846	0.002	0.002	0.000	0.000	0.000	0.000
127	C	683	GLU	-1	-0.835	-0.883	38.292	0.044	0.044	0.000	0.000	0.000	0.000
128	C	684	THR	0	0.017	-0.002	33.366	0.003	0.003	0.000	0.000	0.000	0.000
129	C	685	LYS	1	0.876	0.930	30.694	-0.048	-0.048	0.000	0.000	0.000	0.000
130	C	686	TRP	0	0.062	0.026	31.655	0.000	0.000	0.000	0.000	0.000	0.000
131	C	687	LYS	1	0.806	0.899	35.152	-0.051	-0.051	0.000	0.000	0.000	0.000
132	C	688	MET	0	-0.033	-0.018	33.046	0.005	0.005	0.000	0.000	0.000	0.000
133	C	689	MET	0	-0.029	-0.002	36.064	-0.006	-0.006	0.000	0.000	0.000	0.000
134	C	690	ASP	-1	-0.896	-0.946	36.882	0.056	0.056	0.000	0.000	0.000	0.000
135	C	691	PRO	0	-0.040	-0.009	34.360	0.002	0.002	0.000	0.000	0.000	0.000
136	C	692	ILE	0	0.000	0.001	36.503	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	693	LEU	0	0.032	-0.010	37.424	0.006	0.006	0.000	0.000	0.000	0.000
138	C	694	THR	0	-0.058	-0.018	39.165	0.002	0.002	0.000	0.000	0.000	0.000
139	C	695	THR	0	-0.012	-0.012	37.886	0.002	0.002	0.000	0.000	0.000	0.000
140	C	696	SER	0	-0.002	-0.032	40.077	0.001	0.001	0.000	0.000	0.000	0.000
141	C	697	VAL	0	-0.018	0.010	40.503	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	698	PRO	0	-0.009	0.009	43.520	0.001	0.001	0.000	0.000	0.000	0.000
143	C	699	VAL	0	0.005	-0.003	42.014	0.001	0.001	0.000	0.000	0.000	0.000
144	C	700	TYR	0	0.014	0.000	45.248	0.000	0.000	0.000	0.000	0.000	0.000
145	C	701	SER	0	-0.052	-0.036	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	702	LEU	0	-0.018	0.010	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	703	LYS	1	0.890	0.916	47.732	-0.034	-0.034	0.000	0.000	0.000	0.000
148	C	704	VAL	0	0.045	0.017	48.889	0.002	0.002	0.000	0.000	0.000	0.000
149	C	705	ASP	-1	-0.947	-0.965	50.748	0.034	0.034	0.000	0.000	0.000	0.000
150	C	706	LYS	1	0.785	0.880	45.359	-0.039	-0.039	0.000	0.000	0.000	0.000
151	C	707	GLU	-1	-0.863	-0.927	42.173	0.064	0.064	0.000	0.000	0.000	0.000
152	C	708	TYR	0	-0.027	-0.022	41.491	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	709	GLU	-1	-0.817	-0.897	35.331	0.085	0.085	0.000	0.000	0.000	0.000
154	C	710	VAL	0	-0.015	-0.022	37.080	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	711	ARG	1	0.855	0.953	28.571	-0.109	-0.109	0.000	0.000	0.000	0.000
156	C	712	VAL	0	0.011	0.006	33.073	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	713	ARG	1	0.788	0.888	27.011	-0.109	-0.109	0.000	0.000	0.000	0.000
158	C	714	SER	0	0.015	0.003	28.937	-0.011	-0.011	0.000	0.000	0.000	0.000
159	C	715	LYS	1	0.845	0.913	27.980	-0.095	-0.095	0.000	0.000	0.000	0.000
160	C	716	GLN	0	0.083	0.029	28.469	-0.010	-0.010	0.000	0.000	0.000	0.000
161	C	717	ARG	1	0.954	0.983	30.359	-0.082	-0.082	0.000	0.000	0.000	0.000
162	C	718	ASN	0	-0.062	-0.038	31.863	-0.001	-0.001	0.000	0.000	0.000	0.000
163	C	719	SER	0	-0.077	-0.043	27.511	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	720	GLY	0	0.060	0.040	24.089	0.002	0.002	0.000	0.000	0.000	0.000
165	C	721	ASN	0	-0.085	-0.047	20.992	0.010	0.010	0.000	0.000	0.000	0.000
166	C	722	TYR	0	-0.051	-0.045	24.561	0.004	0.004	0.000	0.000	0.000	0.000
167	C	723	GLY	0	0.022	0.023	23.613	0.019	0.019	0.000	0.000	0.000	0.000
168	C	724	GLU	-1	-0.888	-0.961	21.964	0.217	0.217	0.000	0.000	0.000	0.000
169	C	725	PHE	0	-0.058	-0.045	24.811	-0.018	-0.018	0.000	0.000	0.000	0.000
170	C	726	SER	0	-0.014	-0.006	27.938	0.009	0.009	0.000	0.000	0.000	0.000
171	C	727	GLU	-1	-0.936	-0.965	30.525	0.139	0.139	0.000	0.000	0.000	0.000
172	C	728	VAL	0	-0.044	-0.018	32.004	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	729	LEU	0	0.004	0.012	34.233	-0.002	-0.002	0.000	0.000	0.000	0.000
174	C	730	TYR	0	-0.009	-0.018	35.295	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	731	VAL	0	-0.047	-0.029	40.131	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	732	THR	0	0.041	0.024	43.460	-0.002	-0.002	0.000	0.000	0.000	0.000
177	C	733	LEU	0	-0.027	-0.007	46.394	0.000	0.000	0.000	0.000	0.000	0.000
178	C	734	PRO	0	-0.003	0.005	49.409	-0.002	-0.002	0.000	0.000	0.000	0.000

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