FMO DATABASE

FMODB ID: K2RK3

Calculation Name: 1HDM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HDM

Chain ID: B

ChEMBL ID:

UniProt ID: P28067

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1640258.099086
FMO2-HF: Nuclear repulsion	1566333.563838
FMO2-HF: Total energy	-73924.535247
FMO2-MP2: Total energy	-74135.001477

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(B:3:PHE)

Summations of interaction energy for fragment #1(B:3:PHE)

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.
-10.206	-4.42	8.262	-4.12	-9.928	-0.02

Interaction energy analysis for fragmet #1(B:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.024

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	B	5	ALA	0	-0.021	-0.016	3.404	-1.152	0.748	0.021	-0.915	-1.005	-0.001
4	B	6	HIS	0	0.015	0.004	5.649	0.005	0.005	0.000	0.000	0.000	0.000
5	B	7	VAL	0	0.012	-0.009	9.366	0.047	0.047	0.000	0.000	0.000	0.000
6	B	8	GLU	-1	-0.977	-0.974	12.720	-0.308	-0.308	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.019	-0.018	15.048	0.028	0.028	0.000	0.000	0.000	0.000
8	B	10	THR	0	-0.015	0.002	18.802	0.003	0.003	0.000	0.000	0.000	0.000
9	B	11	CYS	0	-0.015	-0.004	21.409	0.000	0.000	0.000	0.000	0.000	0.000
10	B	12	LEU	0	0.022	0.032	25.191	0.004	0.004	0.000	0.000	0.000	0.000
11	B	13	LEU	0	-0.001	-0.004	27.658	0.002	0.002	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.858	-0.925	31.004	-0.059	-0.059	0.000	0.000	0.000	0.000
13	B	15	ASP	-1	-0.849	-0.939	34.213	-0.053	-0.053	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.072	-0.034	36.456	0.001	0.001	0.000	0.000	0.000	0.000
15	B	17	GLY	0	-0.019	-0.005	34.074	0.000	0.000	0.000	0.000	0.000	0.000
16	B	18	THR	0	-0.077	-0.031	34.527	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	19	PRO	0	-0.060	-0.025	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	20	LYS	1	0.901	0.916	30.857	0.067	0.067	0.000	0.000	0.000	0.000
19	B	21	ASP	-1	-0.853	-0.926	25.764	-0.111	-0.111	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.053	-0.029	22.442	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.017	0.021	18.719	0.001	0.001	0.000	0.000	0.000	0.000
22	B	24	TYR	0	-0.008	-0.016	16.430	-0.023	-0.023	0.000	0.000	0.000	0.000
23	B	25	CYS	0	0.030	0.024	14.831	-0.023	-0.023	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.024	-0.009	10.130	-0.053	-0.053	0.000	0.000	0.000	0.000
25	B	27	SER	0	0.007	-0.003	8.782	0.111	0.111	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.001	-0.009	2.724	-4.782	-1.958	3.461	-1.307	-4.979	0.002
27	B	29	ASN	0	0.004	0.000	2.164	-4.454	-3.585	4.778	-1.858	-3.789	-0.021
28	B	30	LYS	1	0.912	0.955	4.049	0.443	0.636	0.002	-0.040	-0.155	0.000
29	B	31	ASP	-1	-0.891	-0.932	7.485	-0.065	-0.065	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.026	0.007	9.261	-0.042	-0.042	0.000	0.000	0.000	0.000
31	B	33	LEU	0	-0.017	-0.013	8.274	0.062	0.062	0.000	0.000	0.000	0.000
32	B	34	THR	0	0.002	-0.007	12.280	0.033	0.033	0.000	0.000	0.000	0.000
33	B	36	TRP	0	0.044	0.013	17.759	0.009	0.009	0.000	0.000	0.000	0.000
34	B	37	ASP	-1	-0.872	-0.932	20.913	-0.099	-0.099	0.000	0.000	0.000	0.000
35	B	38	PRO	0	-0.021	-0.033	24.006	0.002	0.002	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.904	-0.938	27.084	-0.075	-0.075	0.000	0.000	0.000	0.000
37	B	40	GLU	-1	-0.980	-0.996	26.247	-0.074	-0.074	0.000	0.000	0.000	0.000
38	B	41	ASN	0	-0.055	-0.016	26.842	-0.005	-0.005	0.000	0.000	0.000	0.000
39	B	42	LYS	1	0.879	0.934	23.577	0.096	0.096	0.000	0.000	0.000	0.000
40	B	43	MET	0	-0.097	-0.026	16.441	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	44	ALA	0	0.021	0.004	19.946	0.011	0.011	0.000	0.000	0.000	0.000
42	B	45	PRO	0	-0.026	-0.021	16.834	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	46	CYS	0	-0.018	0.003	15.546	0.014	0.014	0.000	0.000	0.000	0.000
44	B	47	ASN	0	0.089	0.030	12.558	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	48	SER	0	0.035	0.009	13.124	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	49	LEU	0	0.015	0.013	7.550	-0.023	-0.023	0.000	0.000	0.000	0.000
47	B	50	ALA	0	0.071	0.040	12.261	-0.040	-0.040	0.000	0.000	0.000	0.000
48	B	51	ASN	0	0.036	0.039	13.656	-0.028	-0.028	0.000	0.000	0.000	0.000
49	B	52	VAL	0	-0.013	-0.003	13.939	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	53	LEU	0	-0.028	-0.025	9.576	-0.024	-0.024	0.000	0.000	0.000	0.000
51	B	54	SER	0	0.000	-0.025	14.207	-0.023	-0.023	0.000	0.000	0.000	0.000
52	B	55	GLN	0	-0.049	-0.019	17.364	0.006	0.006	0.000	0.000	0.000	0.000
53	B	56	HIS	0	-0.046	-0.031	15.826	-0.020	-0.020	0.000	0.000	0.000	0.000
54	B	57	LEU	0	-0.024	-0.029	14.893	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	58	ASN	0	0.074	0.029	18.468	0.000	0.000	0.000	0.000	0.000	0.000
56	B	59	GLN	0	-0.029	-0.006	21.324	0.014	0.014	0.000	0.000	0.000	0.000
57	B	60	LYS	1	0.892	0.961	18.446	0.219	0.219	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.814	-0.916	23.017	-0.115	-0.115	0.000	0.000	0.000	0.000
59	B	62	THR	0	-0.016	-0.009	23.957	0.001	0.001	0.000	0.000	0.000	0.000
60	B	63	LEU	0	-0.046	-0.019	18.756	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	64	MET	0	0.005	0.032	21.471	0.003	0.003	0.000	0.000	0.000	0.000
62	B	65	GLN	0	0.019	0.022	25.100	0.002	0.002	0.000	0.000	0.000	0.000
63	B	66	ARG	1	0.935	0.978	19.276	0.233	0.233	0.000	0.000	0.000	0.000
64	B	67	LEU	0	0.036	0.025	20.457	0.004	0.004	0.000	0.000	0.000	0.000
65	B	68	ASN	0	-0.039	-0.024	27.891	0.010	0.010	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.001	-0.010	26.040	0.001	0.001	0.000	0.000	0.000	0.000
67	B	70	LEU	0	0.048	0.010	26.683	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	71	GLN	0	0.005	0.006	29.444	0.005	0.005	0.000	0.000	0.000	0.000
69	B	72	ASN	0	-0.025	-0.013	27.021	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	74	ALA	0	0.062	0.044	28.325	0.003	0.003	0.000	0.000	0.000	0.000
71	B	75	THR	0	0.017	-0.010	31.246	0.002	0.002	0.000	0.000	0.000	0.000
72	B	76	HIS	0	-0.058	-0.026	25.654	0.006	0.006	0.000	0.000	0.000	0.000
73	B	77	THR	0	-0.003	-0.018	28.232	0.004	0.004	0.000	0.000	0.000	0.000
74	B	78	GLN	0	-0.030	0.012	30.667	0.005	0.005	0.000	0.000	0.000	0.000
75	B	79	PRO	0	-0.029	-0.006	32.606	0.005	0.005	0.000	0.000	0.000	0.000
76	B	80	PHE	0	0.011	-0.002	28.112	0.004	0.004	0.000	0.000	0.000	0.000
77	B	81	TRP	0	0.031	0.013	28.301	0.001	0.001	0.000	0.000	0.000	0.000
78	B	82	GLY	0	0.071	0.043	33.586	0.002	0.002	0.000	0.000	0.000	0.000
79	B	83	SER	0	-0.061	-0.059	35.629	0.004	0.004	0.000	0.000	0.000	0.000
80	B	84	LEU	0	-0.100	-0.051	29.932	0.003	0.003	0.000	0.000	0.000	0.000
81	B	85	THR	0	0.029	0.020	33.581	0.002	0.002	0.000	0.000	0.000	0.000
82	B	86	ASN	0	0.011	0.020	35.558	0.002	0.002	0.000	0.000	0.000	0.000
83	B	87	ARG	1	0.822	0.940	33.986	0.047	0.047	0.000	0.000	0.000	0.000
84	B	88	THR	0	0.009	0.004	37.152	0.001	0.001	0.000	0.000	0.000	0.000
85	B	89	ARG	1	0.892	0.932	37.056	0.031	0.031	0.000	0.000	0.000	0.000
86	B	90	PRO	0	0.053	0.041	39.375	0.000	0.000	0.000	0.000	0.000	0.000
87	B	91	PRO	0	-0.032	0.003	40.154	0.001	0.001	0.000	0.000	0.000	0.000
88	B	92	SER	0	-0.012	0.008	41.243	0.001	0.001	0.000	0.000	0.000	0.000
89	B	93	VAL	0	0.046	-0.009	42.241	0.001	0.001	0.000	0.000	0.000	0.000
90	B	94	GLN	0	0.002	-0.003	44.451	0.000	0.000	0.000	0.000	0.000	0.000
91	B	95	VAL	0	-0.008	0.016	45.288	0.001	0.001	0.000	0.000	0.000	0.000
92	B	96	ALA	0	-0.002	0.009	46.341	0.000	0.000	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.941	0.969	47.177	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	98	THR	0	-0.001	0.007	42.280	0.001	0.001	0.000	0.000	0.000	0.000
95	B	99	THR	0	0.011	-0.003	43.130	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	100	PRO	0	0.000	-0.003	43.691	0.001	0.001	0.000	0.000	0.000	0.000
97	B	101	PHE	0	0.005	0.004	39.476	0.002	0.002	0.000	0.000	0.000	0.000
98	B	102	ASN	0	-0.013	0.000	41.503	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	103	THR	0	-0.007	-0.027	43.657	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	104	ARG	1	0.974	0.996	47.318	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.936	-0.966	50.420	0.012	0.012	0.000	0.000	0.000	0.000
102	B	106	PRO	0	-0.018	0.005	50.781	0.001	0.001	0.000	0.000	0.000	0.000
103	B	107	VAL	0	-0.015	-0.012	51.076	0.001	0.001	0.000	0.000	0.000	0.000
104	B	108	MET	0	-0.010	0.013	44.753	0.000	0.000	0.000	0.000	0.000	0.000
105	B	109	LEU	0	-0.041	-0.009	47.566	0.001	0.001	0.000	0.000	0.000	0.000
106	B	110	ALA	0	0.050	0.019	42.679	0.000	0.000	0.000	0.000	0.000	0.000
107	B	111	CYS	0	-0.125	-0.037	43.838	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	112	TYR	0	0.000	-0.012	39.509	0.000	0.000	0.000	0.000	0.000	0.000
109	B	113	VAL	0	0.062	0.021	39.602	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	114	TRP	0	0.005	-0.011	36.983	0.001	0.001	0.000	0.000	0.000	0.000
111	B	115	GLY	0	0.056	0.013	36.270	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	116	PHE	0	-0.043	0.007	35.382	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	117	TYR	0	0.022	-0.014	30.479	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	118	PRO	0	0.089	0.036	33.985	0.001	0.001	0.000	0.000	0.000	0.000
115	B	119	ALA	0	0.023	0.007	31.485	0.004	0.004	0.000	0.000	0.000	0.000
116	B	120	GLU	-1	-0.914	-0.943	33.567	-0.032	-0.032	0.000	0.000	0.000	0.000
117	B	121	VAL	0	-0.004	-0.001	36.324	0.001	0.001	0.000	0.000	0.000	0.000
118	B	122	THR	0	-0.032	-0.013	39.222	0.001	0.001	0.000	0.000	0.000	0.000
119	B	123	ILE	0	-0.002	-0.020	40.411	0.001	0.001	0.000	0.000	0.000	0.000
120	B	124	THR	0	-0.019	-0.005	43.866	0.001	0.001	0.000	0.000	0.000	0.000
121	B	125	TRP	0	0.039	0.013	45.387	0.000	0.000	0.000	0.000	0.000	0.000
122	B	126	ARG	1	0.948	0.967	49.799	0.004	0.004	0.000	0.000	0.000	0.000
123	B	127	LYS	1	0.963	1.010	53.554	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	128	ASN	0	-0.027	-0.032	56.094	0.000	0.000	0.000	0.000	0.000	0.000
125	B	129	GLY	0	0.031	0.009	57.622	0.000	0.000	0.000	0.000	0.000	0.000
126	B	130	LYS	1	0.940	0.978	57.385	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	131	LEU	0	0.001	0.001	49.992	0.001	0.001	0.000	0.000	0.000	0.000
128	B	132	VAL	0	-0.006	0.001	50.076	0.001	0.001	0.000	0.000	0.000	0.000
129	B	133	MET	0	0.045	0.019	48.198	0.000	0.000	0.000	0.000	0.000	0.000
130	B	134	HIS	0	0.016	0.010	46.719	0.000	0.000	0.000	0.000	0.000	0.000
131	B	135	SER	0	-0.044	-0.021	43.619	0.001	0.001	0.000	0.000	0.000	0.000
132	B	136	SER	0	0.004	0.004	39.369	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	137	ALA	0	0.046	0.041	41.046	0.001	0.001	0.000	0.000	0.000	0.000
134	B	138	HIS	0	0.065	0.048	37.487	0.000	0.000	0.000	0.000	0.000	0.000
135	B	139	LYS	1	0.817	0.886	37.182	0.002	0.002	0.000	0.000	0.000	0.000
136	B	140	THR	0	0.009	0.027	31.777	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	141	ALA	0	0.027	-0.007	32.038	0.003	0.003	0.000	0.000	0.000	0.000
138	B	142	GLN	0	0.005	0.005	26.292	0.002	0.002	0.000	0.000	0.000	0.000
139	B	143	PRO	0	-0.032	-0.022	25.863	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	144	ASN	0	0.019	-0.008	27.592	0.010	0.010	0.000	0.000	0.000	0.000
141	B	145	GLY	0	-0.019	0.001	25.819	0.003	0.003	0.000	0.000	0.000	0.000
142	B	146	ASP	-1	-0.844	-0.892	26.517	-0.027	-0.027	0.000	0.000	0.000	0.000
143	B	147	TRP	0	-0.056	-0.028	27.200	0.001	0.001	0.000	0.000	0.000	0.000
144	B	148	THR	0	-0.041	-0.027	30.657	0.003	0.003	0.000	0.000	0.000	0.000
145	B	149	TYR	0	0.005	0.003	27.867	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	150	GLN	0	-0.063	-0.049	32.551	0.003	0.003	0.000	0.000	0.000	0.000
147	B	151	THR	0	-0.001	0.002	33.833	0.000	0.000	0.000	0.000	0.000	0.000
148	B	152	LEU	0	0.006	-0.003	36.345	0.001	0.001	0.000	0.000	0.000	0.000
149	B	153	SER	0	-0.039	0.004	38.988	0.000	0.000	0.000	0.000	0.000	0.000
150	B	154	HIS	0	0.069	0.016	39.360	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	155	LEU	0	-0.011	0.003	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	156	ALA	0	-0.024	-0.014	47.335	0.001	0.001	0.000	0.000	0.000	0.000
153	B	157	LEU	0	-0.030	-0.013	48.936	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	158	THR	0	0.092	0.036	52.721	0.001	0.001	0.000	0.000	0.000	0.000
155	B	159	PRO	0	-0.094	-0.050	55.197	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	160	SER	0	0.084	0.029	57.627	0.000	0.000	0.000	0.000	0.000	0.000
157	B	161	TYR	0	-0.039	-0.028	60.707	0.000	0.000	0.000	0.000	0.000	0.000
158	B	162	GLY	0	0.020	0.036	62.384	0.000	0.000	0.000	0.000	0.000	0.000
159	B	163	ASP	-1	-0.905	-0.952	58.519	0.005	0.005	0.000	0.000	0.000	0.000
160	B	164	THR	0	0.020	0.023	56.998	0.000	0.000	0.000	0.000	0.000	0.000
161	B	165	TYR	0	-0.055	-0.029	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	166	THR	0	-0.009	-0.055	52.054	0.000	0.000	0.000	0.000	0.000	0.000
163	B	168	VAL	0	0.001	-0.022	48.294	0.000	0.000	0.000	0.000	0.000	0.000
164	B	169	VAL	0	0.001	-0.004	42.932	0.000	0.000	0.000	0.000	0.000	0.000
165	B	170	GLU	-1	-0.922	-0.952	44.290	-0.012	-0.012	0.000	0.000	0.000	0.000
166	B	171	HIS	0	-0.006	-0.012	37.533	0.001	0.001	0.000	0.000	0.000	0.000
167	B	172	ILE	0	0.090	0.043	38.767	0.001	0.001	0.000	0.000	0.000	0.000
168	B	173	GLY	0	-0.038	-0.030	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	174	ALA	0	-0.083	-0.051	42.289	0.001	0.001	0.000	0.000	0.000	0.000
170	B	175	PRO	0	-0.028	0.001	45.811	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	GLU	-1	-0.884	-0.941	48.995	-0.013	-0.013	0.000	0.000	0.000	0.000
172	B	177	PRO	0	-0.018	-0.001	48.409	0.000	0.000	0.000	0.000	0.000	0.000
173	B	178	ILE	0	-0.020	-0.007	45.397	0.001	0.001	0.000	0.000	0.000	0.000
174	B	179	LEU	0	-0.012	-0.015	48.796	0.001	0.001	0.000	0.000	0.000	0.000
175	B	180	ARG	1	0.847	0.919	47.739	0.003	0.003	0.000	0.000	0.000	0.000
176	B	181	ASP	-1	-0.799	-0.850	50.944	0.000	0.000	0.000	0.000	0.000	0.000
177	B	182	TRP	0	0.011	-0.008	51.821	0.001	0.001	0.000	0.000	0.000	0.000
178	B	183	THR	0	-0.003	-0.024	54.029	0.000	0.000	0.000	0.000	0.000	0.000
179	B	184	PRO	0	-0.053	-0.018	56.556	0.001	0.001	0.000	0.000	0.000	0.000
180	B	185	GLY	0	0.009	0.014	56.647	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE)