FMO DATABASE

FMODB ID: 5N9RZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1639269.286724
FMO2-HF: Nuclear repulsion	1565342.987121
FMO2-HF: Total energy	-73926.299602
FMO2-MP2: Total energy	-74136.578417

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.
-9.595	-1.956	3.957	-3.626	-7.97	-0.011

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 : -0.022 / q_NPA : -0.021

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	-0.030	-0.023	3.836	-1.144	0.469	-0.009	-0.752	-0.852	0.001
4	B	6	HIS	0	-0.003	0.006	5.835	0.021	0.021	0.000	0.000	0.000	0.000
5	B	7	VAL	0	0.002	-0.013	9.668	0.018	0.018	0.000	0.000	0.000	0.000
6	B	8	GLU	-1	-0.924	-0.947	12.889	-0.189	-0.189	0.000	0.000	0.000	0.000
7	B	9	SER	0	-0.017	-0.021	15.157	0.017	0.017	0.000	0.000	0.000	0.000
8	B	10	THR	0	-0.026	-0.012	18.968	0.007	0.007	0.000	0.000	0.000	0.000
9	B	11	CYS	0	0.008	0.011	21.684	-0.002	-0.002	0.000	0.000	0.000	0.000
10	B	12	LEU	0	0.008	0.028	25.487	0.004	0.004	0.000	0.000	0.000	0.000
11	B	13	LEU	0	0.004	-0.008	28.153	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	14	ASP	-1	-0.759	-0.842	31.571	-0.032	-0.032	0.000	0.000	0.000	0.000
13	B	15	ASP	-1	-0.872	-0.948	34.831	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	16	ALA	0	-0.051	-0.016	37.122	0.001	0.001	0.000	0.000	0.000	0.000
15	B	17	GLY	0	-0.008	-0.002	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	18	THR	0	-0.078	-0.058	34.711	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	19	PRO	0	-0.048	-0.018	31.254	0.000	0.000	0.000	0.000	0.000	0.000
18	B	20	LYS	1	0.824	0.868	31.140	0.039	0.039	0.000	0.000	0.000	0.000
19	B	21	ASP	-1	-0.828	-0.904	25.197	-0.080	-0.080	0.000	0.000	0.000	0.000
20	B	22	PHE	0	-0.057	-0.032	22.541	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	23	THR	0	0.031	0.027	19.625	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	TYR	0	-0.004	-0.015	17.019	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	25	CYS	0	0.028	0.012	14.933	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.030	-0.015	10.089	-0.037	-0.037	0.000	0.000	0.000	0.000
25	B	27	SER	0	-0.006	0.002	9.117	0.085	0.085	0.000	0.000	0.000	0.000
26	B	28	PHE	0	0.005	-0.014	2.971	-4.470	-1.585	2.799	-1.315	-4.369	0.004
27	B	29	ASN	0	-0.020	-0.008	2.573	-4.167	-1.213	1.163	-1.522	-2.595	-0.016
28	B	30	LYS	1	0.918	0.961	3.865	0.355	0.542	0.004	-0.037	-0.154	0.000
29	B	31	ASP	-1	-0.876	-0.931	7.266	-0.085	-0.085	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.025	0.007	9.230	-0.060	-0.060	0.000	0.000	0.000	0.000
31	B	33	LEU	0	-0.015	-0.014	8.356	0.049	0.049	0.000	0.000	0.000	0.000
32	B	34	THR	0	-0.051	-0.051	12.285	0.028	0.028	0.000	0.000	0.000	0.000
33	B	36	TRP	0	0.065	0.008	17.862	0.003	0.003	0.000	0.000	0.000	0.000
34	B	37	ASP	-1	-0.803	-0.889	21.058	-0.078	-0.078	0.000	0.000	0.000	0.000
35	B	38	PRO	0	-0.015	-0.030	24.183	0.002	0.002	0.000	0.000	0.000	0.000
36	B	39	GLU	-1	-0.912	-0.934	27.294	-0.055	-0.055	0.000	0.000	0.000	0.000
37	B	40	GLU	-1	-0.944	-0.976	27.047	-0.065	-0.065	0.000	0.000	0.000	0.000
38	B	41	ASN	0	-0.115	-0.044	26.961	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	42	LYS	1	0.784	0.885	23.511	0.081	0.081	0.000	0.000	0.000	0.000
40	B	43	MET	0	-0.043	-0.009	16.430	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	44	ALA	0	0.039	0.017	19.618	0.010	0.010	0.000	0.000	0.000	0.000
42	B	45	PRO	0	-0.005	0.004	16.873	-0.013	-0.013	0.000	0.000	0.000	0.000
43	B	46	CYS	0	-0.030	0.007	14.776	0.012	0.012	0.000	0.000	0.000	0.000
44	B	47	ASN	0	0.099	0.027	12.562	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	48	SER	0	0.011	0.018	12.532	0.000	0.000	0.000	0.000	0.000	0.000
46	B	49	LEU	0	0.043	0.012	7.750	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	50	ALA	0	0.050	0.041	12.185	-0.029	-0.029	0.000	0.000	0.000	0.000
48	B	51	ASN	0	-0.015	-0.004	13.876	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	52	VAL	0	0.005	0.004	13.839	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	53	LEU	0	-0.008	-0.007	9.553	-0.016	-0.016	0.000	0.000	0.000	0.000
51	B	54	SER	0	0.012	-0.003	14.126	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	55	GLN	0	-0.045	-0.032	17.478	0.001	0.001	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.030	0.011	15.954	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	57	LEU	0	-0.001	-0.014	14.606	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	58	ASN	0	0.044	0.019	18.522	0.002	0.002	0.000	0.000	0.000	0.000
56	B	59	GLN	0	-0.023	-0.002	21.280	0.011	0.011	0.000	0.000	0.000	0.000
57	B	60	LYS	1	0.813	0.918	18.580	0.180	0.180	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.818	-0.903	22.972	-0.095	-0.095	0.000	0.000	0.000	0.000
59	B	62	THR	0	0.005	-0.008	24.333	0.000	0.000	0.000	0.000	0.000	0.000
60	B	63	LEU	0	-0.057	-0.018	18.806	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	64	MET	0	0.002	0.012	21.357	0.004	0.004	0.000	0.000	0.000	0.000
62	B	65	GLN	0	-0.014	0.005	25.177	0.008	0.008	0.000	0.000	0.000	0.000
63	B	66	ARG	1	0.913	0.974	19.640	0.168	0.168	0.000	0.000	0.000	0.000
64	B	67	LEU	0	0.004	0.010	20.391	0.006	0.006	0.000	0.000	0.000	0.000
65	B	68	ASN	0	-0.046	-0.045	28.042	0.006	0.006	0.000	0.000	0.000	0.000
66	B	69	GLY	0	0.064	0.037	26.194	0.003	0.003	0.000	0.000	0.000	0.000
67	B	70	LEU	0	0.033	0.010	26.924	0.001	0.001	0.000	0.000	0.000	0.000
68	B	71	GLN	0	0.049	0.023	29.634	0.005	0.005	0.000	0.000	0.000	0.000
69	B	72	ASN	0	-0.043	-0.007	27.140	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	74	ALA	0	0.050	0.044	28.603	0.004	0.004	0.000	0.000	0.000	0.000
71	B	75	THR	0	-0.060	-0.064	31.853	0.001	0.001	0.000	0.000	0.000	0.000
72	B	76	HIS	0	-0.018	0.002	26.316	0.000	0.000	0.000	0.000	0.000	0.000
73	B	77	THR	0	-0.013	-0.027	28.818	0.004	0.004	0.000	0.000	0.000	0.000
74	B	78	GLN	0	0.007	0.012	31.155	0.004	0.004	0.000	0.000	0.000	0.000
75	B	79	PRO	0	-0.039	-0.021	33.171	0.004	0.004	0.000	0.000	0.000	0.000
76	B	80	PHE	0	-0.015	-0.008	28.394	0.003	0.003	0.000	0.000	0.000	0.000
77	B	81	TRP	0	-0.004	0.001	29.027	0.002	0.002	0.000	0.000	0.000	0.000
78	B	82	GLY	0	0.080	0.048	34.123	0.003	0.003	0.000	0.000	0.000	0.000
79	B	83	SER	0	-0.077	-0.055	35.645	0.003	0.003	0.000	0.000	0.000	0.000
80	B	84	LEU	0	-0.076	-0.041	30.340	0.003	0.003	0.000	0.000	0.000	0.000
81	B	85	THR	0	0.037	0.014	34.401	0.002	0.002	0.000	0.000	0.000	0.000
82	B	86	ASN	0	-0.016	0.002	36.047	0.002	0.002	0.000	0.000	0.000	0.000
83	B	87	ARG	1	0.796	0.926	33.713	0.007	0.007	0.000	0.000	0.000	0.000
84	B	88	THR	0	0.038	0.015	37.035	0.001	0.001	0.000	0.000	0.000	0.000
85	B	89	ARG	1	0.877	0.925	37.646	0.001	0.001	0.000	0.000	0.000	0.000
86	B	90	PRO	0	0.067	0.044	39.790	0.001	0.001	0.000	0.000	0.000	0.000
87	B	91	PRO	0	-0.029	-0.001	40.774	0.001	0.001	0.000	0.000	0.000	0.000
88	B	92	SER	0	-0.007	0.005	41.403	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	93	VAL	0	0.024	-0.007	42.227	0.002	0.002	0.000	0.000	0.000	0.000
90	B	94	GLN	0	-0.002	-0.005	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	95	VAL	0	-0.004	0.010	45.567	0.001	0.001	0.000	0.000	0.000	0.000
92	B	96	ALA	0	-0.003	0.013	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	97	LYS	1	0.956	0.975	47.670	-0.028	-0.028	0.000	0.000	0.000	0.000
94	B	98	THR	0	-0.011	-0.003	42.543	0.002	0.002	0.000	0.000	0.000	0.000
95	B	99	THR	0	0.012	0.004	43.364	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	100	PRO	0	0.005	-0.003	44.185	0.001	0.001	0.000	0.000	0.000	0.000
97	B	101	PHE	0	0.019	0.004	39.379	0.002	0.002	0.000	0.000	0.000	0.000
98	B	102	ASN	0	-0.013	-0.015	41.595	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	103	THR	0	0.001	0.001	43.739	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	104	ARG	1	0.881	0.917	47.512	-0.025	-0.025	0.000	0.000	0.000	0.000
101	B	105	GLU	-1	-0.832	-0.865	50.669	0.023	0.023	0.000	0.000	0.000	0.000
102	B	106	PRO	0	-0.003	0.004	51.220	0.001	0.001	0.000	0.000	0.000	0.000
103	B	107	VAL	0	-0.038	-0.026	51.370	0.001	0.001	0.000	0.000	0.000	0.000
104	B	108	MET	0	-0.019	0.014	44.212	0.000	0.000	0.000	0.000	0.000	0.000
105	B	109	LEU	0	-0.023	0.001	47.932	0.001	0.001	0.000	0.000	0.000	0.000
106	B	110	ALA	0	0.018	0.002	42.738	0.001	0.001	0.000	0.000	0.000	0.000
107	B	111	CYS	0	-0.079	-0.028	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	112	TYR	0	0.009	0.001	39.818	0.002	0.002	0.000	0.000	0.000	0.000
109	B	113	VAL	0	0.051	0.002	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	114	TRP	0	0.017	-0.006	37.270	0.003	0.003	0.000	0.000	0.000	0.000
111	B	115	GLY	0	0.039	0.019	36.604	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	116	PHE	0	-0.041	-0.002	35.571	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	117	TYR	0	0.046	-0.008	30.646	0.001	0.001	0.000	0.000	0.000	0.000
114	B	118	PRO	0	0.057	0.028	33.978	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	119	ALA	0	0.025	0.024	31.706	0.003	0.003	0.000	0.000	0.000	0.000
116	B	120	GLU	-1	-0.887	-0.953	33.433	0.005	0.005	0.000	0.000	0.000	0.000
117	B	121	VAL	0	-0.024	-0.004	36.633	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	122	THR	0	-0.043	-0.055	39.277	0.001	0.001	0.000	0.000	0.000	0.000
119	B	123	ILE	0	-0.019	-0.023	40.301	0.001	0.001	0.000	0.000	0.000	0.000
120	B	124	THR	0	-0.025	-0.005	43.836	0.001	0.001	0.000	0.000	0.000	0.000
121	B	125	TRP	0	0.037	0.002	45.853	0.000	0.000	0.000	0.000	0.000	0.000
122	B	126	ARG	1	0.941	0.964	49.955	-0.011	-0.011	0.000	0.000	0.000	0.000
123	B	127	LYS	1	0.854	0.941	53.785	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	128	ASN	0	-0.002	-0.028	56.257	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	129	GLY	0	0.032	0.020	57.809	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	130	LYS	1	0.910	0.959	57.460	-0.011	-0.011	0.000	0.000	0.000	0.000
127	B	131	LEU	0	0.033	0.005	50.479	0.001	0.001	0.000	0.000	0.000	0.000
128	B	132	VAL	0	-0.040	-0.014	50.707	0.000	0.000	0.000	0.000	0.000	0.000
129	B	133	MET	0	-0.009	-0.011	47.939	0.001	0.001	0.000	0.000	0.000	0.000
130	B	134	HIS	0	0.023	0.022	46.946	0.000	0.000	0.000	0.000	0.000	0.000
131	B	135	SER	0	0.006	-0.002	43.882	0.001	0.001	0.000	0.000	0.000	0.000
132	B	136	SER	0	-0.014	-0.007	39.051	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	137	ALA	0	0.047	0.038	41.679	0.001	0.001	0.000	0.000	0.000	0.000
134	B	138	HIS	0	0.071	0.038	37.603	0.000	0.000	0.000	0.000	0.000	0.000
135	B	139	LYS	1	0.796	0.895	37.415	-0.020	-0.020	0.000	0.000	0.000	0.000
136	B	140	THR	0	0.043	0.032	31.788	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	141	ALA	0	-0.013	-0.006	32.010	0.001	0.001	0.000	0.000	0.000	0.000
138	B	142	GLN	0	-0.031	-0.007	26.378	0.003	0.003	0.000	0.000	0.000	0.000
139	B	143	PRO	0	0.017	0.001	26.067	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	144	ASN	0	-0.017	-0.018	28.005	0.013	0.013	0.000	0.000	0.000	0.000
141	B	145	GLY	0	-0.009	0.009	26.306	0.005	0.005	0.000	0.000	0.000	0.000
142	B	146	ASP	-1	-0.840	-0.911	27.067	0.015	0.015	0.000	0.000	0.000	0.000
143	B	147	TRP	0	-0.040	-0.022	26.846	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	148	THR	0	-0.031	-0.002	30.689	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	149	TYR	0	0.023	0.016	28.702	0.002	0.002	0.000	0.000	0.000	0.000
146	B	150	GLN	0	-0.071	-0.044	32.630	0.000	0.000	0.000	0.000	0.000	0.000
147	B	151	THR	0	-0.002	-0.013	33.935	0.002	0.002	0.000	0.000	0.000	0.000
148	B	152	LEU	0	-0.009	-0.002	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	153	SER	0	0.009	0.003	39.164	0.000	0.000	0.000	0.000	0.000	0.000
150	B	154	HIS	0	0.048	0.014	39.253	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	155	LEU	0	0.004	0.006	43.959	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	156	ALA	0	-0.031	-0.001	47.526	0.000	0.000	0.000	0.000	0.000	0.000
153	B	157	LEU	0	-0.010	-0.013	49.043	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	158	THR	0	0.056	0.004	52.881	0.001	0.001	0.000	0.000	0.000	0.000
155	B	159	PRO	0	-0.070	-0.025	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	160	SER	0	0.042	0.010	57.759	0.000	0.000	0.000	0.000	0.000	0.000
157	B	161	TYR	0	0.006	-0.008	60.905	0.000	0.000	0.000	0.000	0.000	0.000
158	B	162	GLY	0	0.016	0.027	62.795	0.000	0.000	0.000	0.000	0.000	0.000
159	B	163	ASP	-1	-0.818	-0.875	58.471	0.016	0.016	0.000	0.000	0.000	0.000
160	B	164	THR	0	-0.045	-0.021	57.202	0.000	0.000	0.000	0.000	0.000	0.000
161	B	165	TYR	0	-0.043	-0.037	52.818	0.000	0.000	0.000	0.000	0.000	0.000
162	B	166	THR	0	0.007	-0.017	52.497	0.001	0.001	0.000	0.000	0.000	0.000
163	B	168	VAL	0	-0.013	-0.015	48.270	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	169	VAL	0	0.006	0.003	42.846	0.001	0.001	0.000	0.000	0.000	0.000
165	B	170	GLU	-1	-0.856	-0.898	44.251	0.007	0.007	0.000	0.000	0.000	0.000
166	B	171	HIS	0	-0.014	-0.021	37.591	0.001	0.001	0.000	0.000	0.000	0.000
167	B	172	ILE	0	0.055	0.028	38.476	0.000	0.000	0.000	0.000	0.000	0.000
168	B	173	GLY	0	0.008	0.002	41.660	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	174	ALA	0	-0.076	-0.044	42.453	0.000	0.000	0.000	0.000	0.000	0.000
170	B	175	PRO	0	-0.030	-0.005	45.937	0.000	0.000	0.000	0.000	0.000	0.000
171	B	176	GLU	-1	-0.890	-0.948	49.149	0.003	0.003	0.000	0.000	0.000	0.000
172	B	177	PRO	0	-0.036	-0.014	48.501	0.001	0.001	0.000	0.000	0.000	0.000
173	B	178	ILE	0	-0.025	-0.006	45.847	0.000	0.000	0.000	0.000	0.000	0.000
174	B	179	LEU	0	0.002	0.000	48.772	0.001	0.001	0.000	0.000	0.000	0.000
175	B	180	ARG	1	0.856	0.913	48.279	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	181	ASP	-1	-0.826	-0.880	51.043	0.014	0.014	0.000	0.000	0.000	0.000
177	B	182	TRP	0	0.033	0.018	52.160	0.001	0.001	0.000	0.000	0.000	0.000
178	B	183	THR	0	0.022	-0.007	54.234	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	184	PRO	0	-0.036	-0.024	56.700	0.001	0.001	0.000	0.000	0.000	0.000
180	B	185	GLY	0	-0.011	0.012	56.913	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)