FMO DATABASE

FMODB ID: 82Z1Y

Calculation Name: 5JR9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JR9

Chain ID: B

ChEMBL ID:

UniProt ID: Q74ML9

Base Structure: X-ray

Registration Date: 2023-06-20

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2094800.882525
FMO2-HF: Nuclear repulsion	2018478.164939
FMO2-HF: Total energy	-76322.717586
FMO2-MP2: Total energy	-76548.587264

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:-1:GLY)

Summations of interaction energy for fragment #1(B:-1:GLY)

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.
0.546	2.247	-0.012	-0.929	-0.76	0.003

Interaction energy analysis for fragmet #1(B:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.026

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	1	MET	0	0.028	0.010	3.863	0.327	2.028	-0.012	-0.929	-0.760	0.003
4	B	2	LEU	0	-0.011	0.003	6.720	0.530	0.530	0.000	0.000	0.000	0.000
5	B	3	PRO	0	0.035	0.009	9.486	-0.098	-0.098	0.000	0.000	0.000	0.000
6	B	4	ASN	0	-0.028	-0.021	11.167	-0.018	-0.018	0.000	0.000	0.000	0.000
7	B	5	LEU	0	0.027	0.032	8.847	0.051	0.051	0.000	0.000	0.000	0.000
8	B	6	ASP	-1	-0.801	-0.897	12.237	-0.728	-0.728	0.000	0.000	0.000	0.000
9	B	7	ASN	0	-0.011	-0.001	14.737	0.071	0.071	0.000	0.000	0.000	0.000
10	B	8	LEU	0	0.013	0.005	14.088	0.048	0.048	0.000	0.000	0.000	0.000
11	B	9	LYS	1	0.804	0.883	15.343	0.629	0.629	0.000	0.000	0.000	0.000
12	B	10	GLU	-1	-0.860	-0.921	17.513	-0.380	-0.380	0.000	0.000	0.000	0.000
13	B	11	GLU	-1	-0.865	-0.935	20.288	-0.247	-0.247	0.000	0.000	0.000	0.000
14	B	12	TYR	0	-0.071	-0.045	19.572	0.017	0.017	0.000	0.000	0.000	0.000
15	B	13	GLN	0	-0.014	-0.010	20.986	0.044	0.044	0.000	0.000	0.000	0.000
16	B	14	LYS	1	0.910	0.952	23.447	0.272	0.272	0.000	0.000	0.000	0.000
17	B	15	LEU	0	-0.025	-0.015	23.738	0.027	0.027	0.000	0.000	0.000	0.000
18	B	16	GLU	-1	-0.794	-0.866	25.057	-0.282	-0.282	0.000	0.000	0.000	0.000
19	B	17	GLU	-1	-0.872	-0.919	27.110	-0.195	-0.195	0.000	0.000	0.000	0.000
20	B	18	LYS	1	0.807	0.876	29.432	0.205	0.205	0.000	0.000	0.000	0.000
21	B	19	LYS	1	0.833	0.918	27.905	0.268	0.268	0.000	0.000	0.000	0.000
22	B	20	GLN	0	-0.024	-0.018	31.423	0.006	0.006	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.808	-0.887	33.299	-0.145	-0.145	0.000	0.000	0.000	0.000
24	B	22	ILE	0	-0.038	-0.004	33.621	0.013	0.013	0.000	0.000	0.000	0.000
25	B	23	VAL	0	0.025	0.017	35.250	0.011	0.011	0.000	0.000	0.000	0.000
26	B	24	ASP	-1	-0.779	-0.873	37.404	-0.134	-0.134	0.000	0.000	0.000	0.000
27	B	25	ARG	1	0.769	0.857	36.052	0.151	0.151	0.000	0.000	0.000	0.000
28	B	26	SER	0	0.003	-0.017	40.102	0.009	0.009	0.000	0.000	0.000	0.000
29	B	27	ILE	0	-0.007	0.008	40.225	0.007	0.007	0.000	0.000	0.000	0.000
30	B	28	ARG	1	0.805	0.875	40.717	0.127	0.127	0.000	0.000	0.000	0.000
31	B	29	MET	0	-0.019	0.002	44.226	0.004	0.004	0.000	0.000	0.000	0.000
32	B	30	SER	0	-0.020	-0.015	46.248	0.006	0.006	0.000	0.000	0.000	0.000
33	B	31	LYS	1	0.898	0.939	47.821	0.083	0.083	0.000	0.000	0.000	0.000
34	B	32	LEU	0	-0.075	-0.043	48.688	0.005	0.005	0.000	0.000	0.000	0.000
35	B	33	SER	0	0.022	0.004	49.934	0.004	0.004	0.000	0.000	0.000	0.000
36	B	34	LYS	1	0.883	0.926	49.676	0.088	0.088	0.000	0.000	0.000	0.000
37	B	35	SER	0	-0.046	-0.007	53.982	0.002	0.002	0.000	0.000	0.000	0.000
38	B	36	LEU	0	-0.005	0.022	55.080	0.003	0.003	0.000	0.000	0.000	0.000
39	B	37	ILE	0	0.052	0.031	54.916	0.003	0.003	0.000	0.000	0.000	0.000
40	B	38	TYR	0	0.018	0.009	58.384	0.004	0.004	0.000	0.000	0.000	0.000
41	B	39	SER	0	-0.036	-0.045	59.288	0.002	0.002	0.000	0.000	0.000	0.000
42	B	40	MET	0	0.000	0.006	60.600	0.002	0.002	0.000	0.000	0.000	0.000
43	B	41	ILE	0	-0.024	-0.004	61.342	0.002	0.002	0.000	0.000	0.000	0.000
44	B	42	ARG	1	0.759	0.846	64.506	0.050	0.050	0.000	0.000	0.000	0.000
45	B	43	GLU	-1	-0.793	-0.853	65.699	-0.042	-0.042	0.000	0.000	0.000	0.000
46	B	44	ASP	-1	-0.805	-0.859	64.376	-0.048	-0.048	0.000	0.000	0.000	0.000
47	B	45	TYR	0	-0.013	-0.056	63.767	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	46	LYS	1	0.861	0.936	63.130	0.044	0.044	0.000	0.000	0.000	0.000
49	B	47	SER	0	-0.043	-0.047	60.176	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	48	ALA	0	0.032	0.025	59.074	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	49	ASP	-1	-0.723	-0.840	58.346	-0.055	-0.055	0.000	0.000	0.000	0.000
52	B	50	LYS	1	0.858	0.926	53.935	0.067	0.067	0.000	0.000	0.000	0.000
53	B	51	TYR	0	-0.023	-0.027	54.580	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	52	LYS	1	0.920	0.975	53.524	0.055	0.055	0.000	0.000	0.000	0.000
55	B	53	GLU	-1	-0.935	-0.946	53.462	-0.066	-0.066	0.000	0.000	0.000	0.000
56	B	54	GLU	-1	-0.842	-0.908	49.865	-0.081	-0.081	0.000	0.000	0.000	0.000
57	B	55	LEU	0	-0.003	0.003	48.683	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	56	THR	0	0.002	-0.023	48.639	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	57	ASN	0	-0.043	-0.019	47.874	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	58	LEU	0	-0.015	0.008	43.862	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	59	ALA	0	0.035	0.011	43.962	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	60	LYS	1	0.862	0.916	44.531	0.072	0.072	0.000	0.000	0.000	0.000
63	B	61	THR	0	0.008	0.000	40.392	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	62	GLN	0	0.007	-0.010	39.260	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	63	ILE	0	-0.039	-0.018	39.960	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	64	GLU	-1	-0.896	-0.936	38.909	-0.114	-0.114	0.000	0.000	0.000	0.000
67	B	65	GLU	-1	-0.776	-0.889	35.292	-0.161	-0.161	0.000	0.000	0.000	0.000
68	B	66	LEU	0	-0.009	-0.001	35.321	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	67	LYS	1	0.876	0.949	36.041	0.096	0.096	0.000	0.000	0.000	0.000
70	B	68	LYS	1	0.775	0.893	33.142	0.135	0.135	0.000	0.000	0.000	0.000
71	B	69	TYR	0	-0.011	-0.009	28.973	-0.016	-0.016	0.000	0.000	0.000	0.000
72	B	70	PRO	0	0.045	0.025	31.555	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	71	MET	0	-0.036	-0.006	27.007	0.010	0.010	0.000	0.000	0.000	0.000
74	B	72	PHE	0	0.031	0.007	27.615	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	73	TYR	0	-0.011	-0.034	33.375	0.008	0.008	0.000	0.000	0.000	0.000
76	B	74	SER	0	0.002	-0.007	34.931	0.006	0.006	0.000	0.000	0.000	0.000
77	B	75	ASN	0	-0.016	-0.006	33.658	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	76	GLY	0	0.050	0.031	37.074	0.003	0.003	0.000	0.000	0.000	0.000
79	B	77	PHE	0	-0.037	-0.010	39.655	0.006	0.006	0.000	0.000	0.000	0.000
80	B	78	ILE	0	0.056	0.018	42.032	0.005	0.005	0.000	0.000	0.000	0.000
81	B	79	GLY	0	0.040	0.024	43.138	0.005	0.005	0.000	0.000	0.000	0.000
82	B	80	LEU	0	-0.025	-0.022	42.456	0.005	0.005	0.000	0.000	0.000	0.000
83	B	81	GLN	0	-0.020	-0.016	45.874	0.001	0.001	0.000	0.000	0.000	0.000
84	B	82	GLU	-1	-0.718	-0.830	47.967	-0.083	-0.083	0.000	0.000	0.000	0.000
85	B	83	TYR	0	-0.037	-0.035	48.258	0.004	0.004	0.000	0.000	0.000	0.000
86	B	84	VAL	0	-0.036	-0.016	49.608	0.004	0.004	0.000	0.000	0.000	0.000
87	B	85	GLU	-1	-0.924	-0.961	51.940	-0.068	-0.068	0.000	0.000	0.000	0.000
88	B	86	ALA	0	0.017	0.003	53.479	0.003	0.003	0.000	0.000	0.000	0.000
89	B	87	LEU	0	-0.038	-0.026	52.881	0.003	0.003	0.000	0.000	0.000	0.000
90	B	88	ALA	0	0.010	0.005	55.860	0.003	0.003	0.000	0.000	0.000	0.000
91	B	89	LEU	0	0.000	0.007	57.796	0.003	0.003	0.000	0.000	0.000	0.000
92	B	90	TYR	0	-0.062	-0.084	58.763	0.003	0.003	0.000	0.000	0.000	0.000
93	B	91	TYR	0	0.004	-0.007	57.126	0.001	0.001	0.000	0.000	0.000	0.000
94	B	92	TYR	0	-0.040	-0.032	61.756	0.002	0.002	0.000	0.000	0.000	0.000
95	B	93	ILE	0	-0.044	-0.030	63.540	0.002	0.002	0.000	0.000	0.000	0.000
96	B	94	LYS	1	0.810	0.905	63.096	0.051	0.051	0.000	0.000	0.000	0.000
97	B	95	GLU	-1	-0.872	-0.945	63.514	-0.047	-0.047	0.000	0.000	0.000	0.000
98	B	96	ASN	0	-0.062	-0.022	66.484	0.002	0.002	0.000	0.000	0.000	0.000
99	B	97	ARG	1	0.769	0.867	60.347	0.051	0.051	0.000	0.000	0.000	0.000
100	B	98	ILE	0	0.033	0.014	58.566	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	99	PRO	0	-0.024	0.012	56.410	0.001	0.001	0.000	0.000	0.000	0.000
102	B	100	SER	0	0.027	-0.017	55.688	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	101	LYS	1	0.919	0.930	50.313	0.061	0.061	0.000	0.000	0.000	0.000
104	B	102	GLU	-1	-0.827	-0.875	51.272	-0.063	-0.063	0.000	0.000	0.000	0.000
105	B	103	GLU	-1	-0.796	-0.860	52.486	-0.055	-0.055	0.000	0.000	0.000	0.000
106	B	104	LEU	0	0.013	0.012	51.130	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	105	GLY	0	0.011	0.031	48.726	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	106	VAL	0	-0.039	-0.018	46.451	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	107	ASP	-1	-0.767	-0.865	43.722	-0.089	-0.089	0.000	0.000	0.000	0.000
110	B	108	THR	0	0.038	-0.021	46.507	0.001	0.001	0.000	0.000	0.000	0.000
111	B	109	TRP	0	0.006	0.022	44.144	0.005	0.005	0.000	0.000	0.000	0.000
112	B	110	VAL	0	0.017	-0.003	44.275	0.001	0.001	0.000	0.000	0.000	0.000
113	B	111	TYR	0	-0.062	-0.039	46.905	0.001	0.001	0.000	0.000	0.000	0.000
114	B	112	LEU	0	0.020	0.002	50.483	0.002	0.002	0.000	0.000	0.000	0.000
115	B	113	PHE	0	-0.011	-0.014	46.748	0.001	0.001	0.000	0.000	0.000	0.000
116	B	114	GLY	0	0.052	0.037	50.066	0.001	0.001	0.000	0.000	0.000	0.000
117	B	115	ILE	0	-0.025	-0.019	51.692	0.002	0.002	0.000	0.000	0.000	0.000
118	B	116	GLY	0	0.006	0.009	53.808	0.003	0.003	0.000	0.000	0.000	0.000
119	B	117	ASP	-1	-0.767	-0.858	51.764	-0.073	-0.073	0.000	0.000	0.000	0.000
120	B	118	ILE	0	0.015	0.001	55.301	0.002	0.002	0.000	0.000	0.000	0.000
121	B	119	ALA	0	0.032	0.023	58.078	0.002	0.002	0.000	0.000	0.000	0.000
122	B	120	GLY	0	0.022	0.022	59.339	0.002	0.002	0.000	0.000	0.000	0.000
123	B	121	GLU	-1	-0.842	-0.953	58.120	-0.058	-0.058	0.000	0.000	0.000	0.000
124	B	122	ILE	0	0.005	0.022	61.005	0.002	0.002	0.000	0.000	0.000	0.000
125	B	123	LEU	0	0.010	0.025	63.732	0.002	0.002	0.000	0.000	0.000	0.000
126	B	124	ARG	1	0.844	0.937	61.653	0.055	0.055	0.000	0.000	0.000	0.000
127	B	125	LYS	1	0.795	0.878	64.749	0.046	0.046	0.000	0.000	0.000	0.000
128	B	126	SER	0	0.011	-0.024	66.514	0.002	0.002	0.000	0.000	0.000	0.000
129	B	127	SER	0	-0.044	-0.031	67.849	0.002	0.002	0.000	0.000	0.000	0.000
130	B	128	GLU	-1	-0.782	-0.864	66.634	-0.047	-0.047	0.000	0.000	0.000	0.000
131	B	129	GLU	-1	-0.797	-0.879	69.840	-0.040	-0.040	0.000	0.000	0.000	0.000
132	B	130	LEU	0	0.019	0.022	72.482	0.001	0.001	0.000	0.000	0.000	0.000
133	B	131	ILE	0	-0.043	-0.022	71.159	0.001	0.001	0.000	0.000	0.000	0.000
134	B	132	LYS	1	0.801	0.895	71.997	0.041	0.041	0.000	0.000	0.000	0.000
135	B	133	GLY	0	0.000	0.011	76.567	0.001	0.001	0.000	0.000	0.000	0.000
136	B	134	ASN	0	-0.059	-0.025	74.470	0.002	0.002	0.000	0.000	0.000	0.000
137	B	135	ILE	0	0.035	0.000	75.479	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	136	GLU	-1	-0.784	-0.879	76.273	-0.032	-0.032	0.000	0.000	0.000	0.000
139	B	137	TYR	0	0.041	0.025	67.778	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	138	ALA	0	0.040	0.017	71.587	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	139	LYS	1	0.821	0.886	72.279	0.031	0.031	0.000	0.000	0.000	0.000
142	B	140	LYS	1	0.812	0.916	70.037	0.040	0.040	0.000	0.000	0.000	0.000
143	B	141	ALA	0	0.064	0.025	68.070	0.000	0.000	0.000	0.000	0.000	0.000
144	B	142	LYS	1	0.790	0.876	68.343	0.035	0.035	0.000	0.000	0.000	0.000
145	B	143	GLN	0	-0.004	-0.007	69.433	0.000	0.000	0.000	0.000	0.000	0.000
146	B	144	ASP	-1	-0.766	-0.828	66.663	-0.042	-0.042	0.000	0.000	0.000	0.000
147	B	145	LEU	0	-0.001	-0.009	63.045	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	146	GLU	-1	-0.792	-0.886	65.070	-0.038	-0.038	0.000	0.000	0.000	0.000
149	B	147	SER	0	-0.030	-0.020	66.722	0.000	0.000	0.000	0.000	0.000	0.000
150	B	148	LEU	0	0.035	0.022	59.314	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	149	TYR	0	-0.031	-0.021	61.641	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	150	LEU	0	-0.001	-0.010	62.538	0.000	0.000	0.000	0.000	0.000	0.000
153	B	151	ASP	-1	-0.909	-0.950	61.158	-0.045	-0.045	0.000	0.000	0.000	0.000
154	B	152	LEU	0	-0.050	-0.046	56.254	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	153	LEU	0	-0.024	-0.009	58.293	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	154	TYR	0	-0.030	-0.005	60.271	0.000	0.000	0.000	0.000	0.000	0.000
157	B	155	ILE	0	-0.051	-0.020	54.890	0.000	0.000	0.000	0.000	0.000	0.000
158	B	156	GLU	-1	-0.865	-0.913	55.885	-0.048	-0.048	0.000	0.000	0.000	0.000
159	B	157	LEU	0	-0.004	0.009	52.943	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	158	LYS	1	0.817	0.881	50.417	0.052	0.052	0.000	0.000	0.000	0.000
161	B	159	ASN	0	-0.017	-0.023	46.550	0.001	0.001	0.000	0.000	0.000	0.000
162	B	160	PHE	0	0.032	0.012	48.425	0.002	0.002	0.000	0.000	0.000	0.000
163	B	161	ASP	-1	-0.777	-0.875	47.098	-0.081	-0.081	0.000	0.000	0.000	0.000
164	B	162	LEU	0	0.032	0.016	49.524	0.002	0.002	0.000	0.000	0.000	0.000
165	B	163	ARG	1	0.941	0.983	52.273	0.060	0.060	0.000	0.000	0.000	0.000
166	B	164	ARG	1	0.847	0.919	48.762	0.077	0.077	0.000	0.000	0.000	0.000
167	B	165	LYS	1	0.750	0.856	49.943	0.077	0.077	0.000	0.000	0.000	0.000
168	B	166	LEU	0	0.024	0.025	55.556	0.001	0.001	0.000	0.000	0.000	0.000
169	B	167	ASP	-1	-0.882	-0.953	58.237	-0.050	-0.050	0.000	0.000	0.000	0.000
170	B	168	TYR	0	-0.081	-0.031	57.378	0.002	0.002	0.000	0.000	0.000	0.000
171	B	169	VAL	0	0.033	0.009	59.299	0.001	0.001	0.000	0.000	0.000	0.000
172	B	170	SER	0	0.003	0.014	61.696	0.002	0.002	0.000	0.000	0.000	0.000
173	B	171	ASN	0	-0.058	-0.039	62.083	0.002	0.002	0.000	0.000	0.000	0.000
174	B	172	ILE	0	-0.011	0.007	60.765	0.001	0.001	0.000	0.000	0.000	0.000
175	B	173	ILE	0	-0.005	0.008	64.879	0.001	0.001	0.000	0.000	0.000	0.000
176	B	174	ASN	0	-0.045	-0.035	67.441	0.003	0.003	0.000	0.000	0.000	0.000
177	B	175	LYS	1	0.805	0.892	66.930	0.044	0.044	0.000	0.000	0.000	0.000
178	B	176	LEU	0	0.022	0.007	67.746	0.001	0.001	0.000	0.000	0.000	0.000
179	B	177	ILE	0	-0.009	-0.002	70.597	0.001	0.001	0.000	0.000	0.000	0.000
180	B	178	GLU	-1	-0.825	-0.886	71.295	-0.040	-0.040	0.000	0.000	0.000	0.000
181	B	179	PHE	0	-0.012	-0.029	68.842	0.001	0.001	0.000	0.000	0.000	0.000
182	B	180	ILE	0	-0.003	-0.006	73.699	0.001	0.001	0.000	0.000	0.000	0.000
183	B	181	ILE	0	-0.022	0.012	76.352	0.001	0.001	0.000	0.000	0.000	0.000
184	B	182	TRP	0	-0.012	-0.011	76.925	0.001	0.001	0.000	0.000	0.000	0.000
185	B	183	LYS	1	0.831	0.920	76.804	0.035	0.035	0.000	0.000	0.000	0.000
186	B	184	SER	0	-0.065	-0.028	79.836	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY)