FMO DATABASE

FMODB ID: R8K58

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1938873.38363
FMO2-HF: Nuclear repulsion	1862813.860918
FMO2-HF: Total energy	-76059.522712
FMO2-MP2: Total energy	-76279.15216

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.
-5.572	-0.059	4.073	-3.246	-6.337	-0.008

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 : 0.026 / q_NPA : -0.001

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	0.055	0.039	3.694	-0.738	1.592	-0.040	-1.065	-1.225	0.000
4	C	536	THR	0	-0.094	-0.058	6.225	-0.663	-0.663	0.000	0.000	0.000	0.000
5	C	537	LYS	1	0.884	0.934	8.364	-0.357	-0.357	0.000	0.000	0.000	0.000
6	C	538	CYS	0	-0.092	-0.027	10.962	0.042	0.042	0.000	0.000	0.000	0.000
7	C	539	ARG	1	0.770	0.841	14.000	-0.236	-0.236	0.000	0.000	0.000	0.000
8	C	540	SER	0	-0.021	-0.032	17.558	0.015	0.015	0.000	0.000	0.000	0.000
9	C	541	PRO	0	-0.028	-0.012	20.777	-0.018	-0.018	0.000	0.000	0.000	0.000
10	C	542	GLU	-1	-0.691	-0.856	23.183	0.166	0.166	0.000	0.000	0.000	0.000
11	C	543	ARG	1	0.811	0.902	24.730	-0.121	-0.121	0.000	0.000	0.000	0.000
12	C	544	GLU	-1	-0.927	-0.945	25.713	0.120	0.120	0.000	0.000	0.000	0.000
13	C	545	THR	0	-0.106	-0.086	22.310	0.016	0.016	0.000	0.000	0.000	0.000
14	C	546	PHE	0	0.019	0.010	15.972	-0.007	-0.007	0.000	0.000	0.000	0.000
15	C	547	SER	0	0.023	0.027	15.054	0.019	0.019	0.000	0.000	0.000	0.000
16	C	549	HIS	0	0.106	0.067	9.409	0.077	0.077	0.000	0.000	0.000	0.000
17	C	550	TRP	0	0.006	-0.015	4.040	-0.003	0.339	0.001	-0.054	-0.289	0.000
18	C	551	THR	0	-0.006	0.019	2.290	-2.790	-1.772	2.586	-1.301	-2.302	-0.013
19	C	564	ILE	0	-0.006	0.005	2.565	-1.095	-0.379	1.005	-0.412	-1.308	0.001
20	C	565	GLN	0	-0.030	-0.036	6.092	0.029	0.029	0.000	0.000	0.000	0.000
21	C	566	LEU	0	-0.019	0.003	8.001	0.444	0.444	0.000	0.000	0.000	0.000
22	C	567	PHE	0	0.020	0.007	10.400	-0.216	-0.216	0.000	0.000	0.000	0.000
23	C	568	TYR	0	-0.027	-0.026	12.643	0.041	0.041	0.000	0.000	0.000	0.000
24	C	569	THR	0	0.018	0.002	15.357	-0.056	-0.056	0.000	0.000	0.000	0.000
25	C	570	ARG	1	0.944	0.967	18.409	-0.213	-0.213	0.000	0.000	0.000	0.000
26	C	571	ARG	1	0.969	0.962	18.942	-0.197	-0.197	0.000	0.000	0.000	0.000
27	C	572	ASN	0	0.035	0.024	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
28	C	573	THR	0	-0.010	-0.005	26.927	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	574	GLN	0	0.005	-0.011	25.044	0.013	0.013	0.000	0.000	0.000	0.000
30	C	575	GLU	-1	-0.819	-0.898	28.511	0.079	0.079	0.000	0.000	0.000	0.000
31	C	576	TRP	0	-0.034	-0.039	27.567	0.009	0.009	0.000	0.000	0.000	0.000
32	C	577	THR	0	-0.104	-0.048	22.668	0.006	0.006	0.000	0.000	0.000	0.000
33	C	578	GLN	0	0.002	0.006	18.676	0.023	0.023	0.000	0.000	0.000	0.000
34	C	579	GLU	-1	-0.832	-0.888	20.746	0.224	0.224	0.000	0.000	0.000	0.000
35	C	580	TRP	0	-0.022	-0.012	13.697	0.044	0.044	0.000	0.000	0.000	0.000
36	C	581	LYS	1	0.837	0.906	17.453	-0.279	-0.279	0.000	0.000	0.000	0.000
37	C	582	GLU	-1	-0.765	-0.841	13.581	0.606	0.606	0.000	0.000	0.000	0.000
38	C	583	CYS	0	-0.118	-0.013	11.125	-0.133	-0.133	0.000	0.000	0.000	0.000
39	C	584	PRO	0	-0.004	-0.005	15.297	-0.027	-0.027	0.000	0.000	0.000	0.000
40	C	585	ASP	-1	-0.809	-0.880	17.120	0.273	0.273	0.000	0.000	0.000	0.000
41	C	586	TYR	0	-0.007	-0.048	10.733	0.141	0.141	0.000	0.000	0.000	0.000
42	C	587	VAL	0	0.020	0.035	14.168	0.015	0.015	0.000	0.000	0.000	0.000
43	C	588	SER	0	-0.015	-0.039	16.904	-0.018	-0.018	0.000	0.000	0.000	0.000
44	C	589	ALA	0	-0.064	-0.022	15.424	-0.031	-0.031	0.000	0.000	0.000	0.000
45	C	590	GLY	0	-0.034	0.007	15.106	0.019	0.019	0.000	0.000	0.000	0.000
46	C	591	GLU	-1	-0.843	-0.940	11.068	0.495	0.495	0.000	0.000	0.000	0.000
47	C	592	ASN	0	-0.134	-0.062	5.945	0.211	0.211	0.000	0.000	0.000	0.000
48	C	593	SER	0	0.022	-0.036	8.847	0.137	0.137	0.000	0.000	0.000	0.000
49	C	595	TYR	0	0.031	-0.002	13.304	-0.036	-0.036	0.000	0.000	0.000	0.000
50	C	596	PHE	0	-0.018	-0.018	14.629	0.000	0.000	0.000	0.000	0.000	0.000
51	C	597	ASN	0	0.098	0.065	19.543	-0.019	-0.019	0.000	0.000	0.000	0.000
52	C	598	SER	0	0.087	0.027	23.201	0.010	0.010	0.000	0.000	0.000	0.000
53	C	599	SER	0	-0.085	-0.045	24.967	-0.007	-0.007	0.000	0.000	0.000	0.000
54	C	600	PHE	0	0.006	0.002	21.351	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	601	THR	0	-0.063	0.009	22.289	0.027	0.027	0.000	0.000	0.000	0.000
56	C	602	SER	0	0.012	0.017	23.838	-0.020	-0.020	0.000	0.000	0.000	0.000
57	C	603	ILE	0	-0.001	-0.010	24.796	0.014	0.014	0.000	0.000	0.000	0.000
58	C	604	TRP	0	-0.001	0.006	26.796	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	605	ILE	0	-0.029	-0.003	24.252	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	606	PRO	0	0.003	-0.003	21.081	0.015	0.015	0.000	0.000	0.000	0.000
61	C	607	TYR	0	-0.038	-0.054	17.367	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	608	CYS	0	-0.169	-0.082	11.785	0.018	0.018	0.000	0.000	0.000	0.000
63	C	609	ILE	0	-0.001	-0.005	10.679	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	610	LYS	1	0.897	0.939	9.036	-0.420	-0.420	0.000	0.000	0.000	0.000
65	C	611	LEU	0	-0.016	-0.006	3.146	-1.232	-0.125	0.521	-0.414	-1.213	0.004
66	C	621	LYS	1	0.976	1.007	10.522	-0.338	-0.338	0.000	0.000	0.000	0.000
67	C	623	PHE	0	0.014	0.004	14.028	-0.024	-0.024	0.000	0.000	0.000	0.000
68	C	624	SER	0	0.047	-0.004	18.139	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	625	VAL	0	0.030	0.011	20.972	-0.001	-0.001	0.000	0.000	0.000	0.000
70	C	626	ASP	-1	-0.700	-0.841	21.984	0.120	0.120	0.000	0.000	0.000	0.000
71	C	627	GLU	-1	-0.901	-0.917	19.871	0.163	0.163	0.000	0.000	0.000	0.000
72	C	628	ILE	0	-0.113	-0.039	16.682	-0.003	-0.003	0.000	0.000	0.000	0.000
73	C	629	VAL	0	0.044	0.044	19.523	0.018	0.018	0.000	0.000	0.000	0.000
74	C	630	GLN	0	-0.005	-0.009	18.329	0.001	0.001	0.000	0.000	0.000	0.000
75	C	631	PRO	0	0.049	0.063	22.602	0.015	0.015	0.000	0.000	0.000	0.000
76	C	632	ASP	-1	-0.800	-0.873	23.369	0.134	0.134	0.000	0.000	0.000	0.000
77	C	633	PRO	0	0.021	0.006	25.058	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	634	PRO	0	-0.066	-0.018	27.982	0.002	0.002	0.000	0.000	0.000	0.000
79	C	635	ILE	0	0.024	0.000	31.412	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	636	ALA	0	0.007	-0.010	33.670	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	637	LEU	0	0.023	0.028	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	638	ASN	0	-0.016	-0.016	37.865	-0.003	-0.003	0.000	0.000	0.000	0.000
83	C	639	TRP	0	0.033	0.016	41.315	0.001	0.001	0.000	0.000	0.000	0.000
84	C	640	THR	0	-0.019	0.000	44.212	0.001	0.001	0.000	0.000	0.000	0.000
85	C	641	LEU	0	0.035	0.030	47.918	0.000	0.000	0.000	0.000	0.000	0.000
86	C	642	LEU	0	-0.045	0.005	49.210	0.001	0.001	0.000	0.000	0.000	0.000
87	C	643	ASN	0	-0.007	-0.033	52.208	0.000	0.000	0.000	0.000	0.000	0.000
88	C	644	VAL	0	0.008	0.003	53.755	0.000	0.000	0.000	0.000	0.000	0.000
89	C	645	SER	0	-0.023	0.004	55.374	0.000	0.000	0.000	0.000	0.000	0.000
90	C	646	LEU	0	0.097	0.029	57.314	0.000	0.000	0.000	0.000	0.000	0.000
91	C	647	THR	0	-0.079	-0.032	58.885	0.000	0.000	0.000	0.000	0.000	0.000
92	C	648	GLY	0	0.022	0.007	57.540	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	649	ILE	0	-0.011	-0.008	53.802	0.000	0.000	0.000	0.000	0.000	0.000
94	C	650	HIS	0	0.022	0.029	50.792	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	651	ALA	0	0.027	0.017	50.303	0.000	0.000	0.000	0.000	0.000	0.000
96	C	652	ASP	-1	-0.842	-0.894	49.144	0.010	0.010	0.000	0.000	0.000	0.000
97	C	653	ILE	0	0.014	-0.009	43.764	0.000	0.000	0.000	0.000	0.000	0.000
98	C	654	GLN	0	0.015	0.002	45.411	0.002	0.002	0.000	0.000	0.000	0.000
99	C	655	VAL	0	-0.008	-0.007	39.303	0.000	0.000	0.000	0.000	0.000	0.000
100	C	656	ARG	1	0.891	0.926	41.648	-0.025	-0.025	0.000	0.000	0.000	0.000
101	C	657	TRP	0	-0.038	-0.023	35.523	-0.002	-0.002	0.000	0.000	0.000	0.000
102	C	658	GLU	-1	-0.894	-0.950	36.435	0.048	0.048	0.000	0.000	0.000	0.000
103	C	659	ALA	0	-0.002	-0.002	33.891	0.001	0.001	0.000	0.000	0.000	0.000
104	C	660	PRO	0	0.012	0.007	28.912	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	661	ARG	1	1.013	1.010	30.953	-0.062	-0.062	0.000	0.000	0.000	0.000
106	C	662	ASN	0	-0.052	-0.029	25.646	-0.010	-0.010	0.000	0.000	0.000	0.000
107	C	663	ALA	0	-0.037	-0.030	29.879	0.004	0.004	0.000	0.000	0.000	0.000
108	C	664	ASP	-1	-0.848	-0.922	31.234	0.087	0.087	0.000	0.000	0.000	0.000
109	C	665	ILE	0	0.038	0.022	33.801	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	666	GLN	0	-0.053	-0.044	37.348	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	667	LYS	1	0.750	0.873	31.780	-0.107	-0.107	0.000	0.000	0.000	0.000
112	C	668	GLY	0	0.056	0.051	35.692	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	669	TRP	0	-0.050	-0.053	29.996	-0.004	-0.004	0.000	0.000	0.000	0.000
114	C	670	MET	0	0.023	0.045	26.562	0.004	0.004	0.000	0.000	0.000	0.000
115	C	671	VAL	0	-0.030	-0.005	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
116	C	672	LEU	0	-0.004	-0.018	29.449	0.003	0.003	0.000	0.000	0.000	0.000
117	C	673	GLU	-1	-0.823	-0.890	31.973	0.051	0.051	0.000	0.000	0.000	0.000
118	C	674	TYR	0	-0.008	-0.033	32.333	0.006	0.006	0.000	0.000	0.000	0.000
119	C	675	GLU	-1	-0.766	-0.849	31.402	0.024	0.024	0.000	0.000	0.000	0.000
120	C	676	LEU	0	0.004	0.012	32.926	0.001	0.001	0.000	0.000	0.000	0.000
121	C	677	GLN	0	-0.004	-0.027	30.728	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	678	TYR	0	0.035	0.003	35.066	0.001	0.001	0.000	0.000	0.000	0.000
123	C	679	LYS	1	0.809	0.914	34.312	0.003	0.003	0.000	0.000	0.000	0.000
124	C	680	GLU	-1	-0.760	-0.860	38.456	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	681	VAL	0	0.057	0.018	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	682	ASN	0	-0.074	-0.056	37.884	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	683	GLU	-1	-0.845	-0.892	38.437	-0.004	-0.004	0.000	0.000	0.000	0.000
128	C	684	THR	0	0.004	-0.009	33.815	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	685	LYS	1	0.895	0.934	30.482	0.020	0.020	0.000	0.000	0.000	0.000
130	C	686	TRP	0	0.026	0.004	31.520	0.002	0.002	0.000	0.000	0.000	0.000
131	C	687	LYS	1	0.834	0.935	35.103	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	688	MET	0	-0.027	-0.022	32.647	0.002	0.002	0.000	0.000	0.000	0.000
133	C	689	MET	0	-0.006	0.008	35.813	-0.002	-0.002	0.000	0.000	0.000	0.000
134	C	690	ASP	-1	-0.899	-0.946	36.285	0.020	0.020	0.000	0.000	0.000	0.000
135	C	691	PRO	0	-0.047	-0.025	33.907	0.001	0.001	0.000	0.000	0.000	0.000
136	C	692	ILE	0	0.010	0.026	36.052	0.000	0.000	0.000	0.000	0.000	0.000
137	C	693	LEU	0	0.028	-0.009	36.830	0.004	0.004	0.000	0.000	0.000	0.000
138	C	694	THR	0	-0.061	-0.021	38.651	0.002	0.002	0.000	0.000	0.000	0.000
139	C	695	THR	0	0.005	0.000	37.432	0.001	0.001	0.000	0.000	0.000	0.000
140	C	696	SER	0	-0.012	-0.033	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	697	VAL	0	-0.012	0.012	39.916	0.000	0.000	0.000	0.000	0.000	0.000
142	C	698	PRO	0	-0.020	0.001	42.977	0.000	0.000	0.000	0.000	0.000	0.000
143	C	699	VAL	0	0.013	0.019	41.601	0.000	0.000	0.000	0.000	0.000	0.000
144	C	700	TYR	0	0.016	-0.014	44.597	0.000	0.000	0.000	0.000	0.000	0.000
145	C	701	SER	0	-0.042	-0.027	46.784	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	702	LEU	0	-0.008	0.017	43.829	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	703	LYS	1	0.875	0.906	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	704	VAL	0	0.037	0.007	48.539	0.000	0.000	0.000	0.000	0.000	0.000
149	C	705	ASP	-1	-0.925	-0.952	50.368	0.000	0.000	0.000	0.000	0.000	0.000
150	C	706	LYS	1	0.751	0.869	45.039	0.004	0.004	0.000	0.000	0.000	0.000
151	C	707	GLU	-1	-0.861	-0.924	41.846	0.005	0.005	0.000	0.000	0.000	0.000
152	C	708	TYR	0	-0.035	-0.019	41.021	-0.002	-0.002	0.000	0.000	0.000	0.000
153	C	709	GLU	-1	-0.827	-0.913	34.845	0.003	0.003	0.000	0.000	0.000	0.000
154	C	710	VAL	0	-0.026	-0.033	36.711	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	711	ARG	1	0.869	0.968	28.180	-0.014	-0.014	0.000	0.000	0.000	0.000
156	C	712	VAL	0	0.010	0.006	32.468	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	713	ARG	1	0.807	0.900	26.551	-0.032	-0.032	0.000	0.000	0.000	0.000
158	C	714	SER	0	0.018	0.000	28.275	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	715	LYS	1	0.864	0.904	27.005	-0.061	-0.061	0.000	0.000	0.000	0.000
160	C	716	GLN	0	0.087	0.034	27.436	-0.008	-0.008	0.000	0.000	0.000	0.000
161	C	717	ARG	1	0.946	0.982	29.405	-0.066	-0.066	0.000	0.000	0.000	0.000
162	C	718	ASN	0	-0.080	-0.051	30.859	0.001	0.001	0.000	0.000	0.000	0.000
163	C	719	SER	0	-0.033	-0.026	27.134	0.000	0.000	0.000	0.000	0.000	0.000
164	C	720	GLY	0	0.059	0.059	23.265	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	721	ASN	0	-0.068	-0.050	20.620	-0.003	-0.003	0.000	0.000	0.000	0.000
166	C	722	TYR	0	-0.037	-0.029	24.067	0.005	0.005	0.000	0.000	0.000	0.000
167	C	723	GLY	0	0.007	0.018	23.112	0.009	0.009	0.000	0.000	0.000	0.000
168	C	724	GLU	-1	-0.927	-0.975	21.088	0.043	0.043	0.000	0.000	0.000	0.000
169	C	725	PHE	0	-0.046	-0.038	24.269	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	726	SER	0	0.023	0.020	27.465	0.002	0.002	0.000	0.000	0.000	0.000
171	C	727	GLU	-1	-0.937	-0.964	29.961	0.031	0.031	0.000	0.000	0.000	0.000
172	C	728	VAL	0	-0.067	-0.045	31.363	0.000	0.000	0.000	0.000	0.000	0.000
173	C	729	LEU	0	-0.012	0.014	33.695	0.000	0.000	0.000	0.000	0.000	0.000
174	C	730	TYR	0	0.025	0.012	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	731	VAL	0	-0.051	-0.036	39.727	0.001	0.001	0.000	0.000	0.000	0.000
176	C	732	THR	0	0.057	0.025	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	733	LEU	0	-0.040	-0.007	46.254	0.001	0.001	0.000	0.000	0.000	0.000
178	C	734	PRO	0	0.014	0.016	49.327	-0.001	-0.001	0.000	0.000	0.000	0.000

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