FMO DATABASE

FMODB ID: GNKM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2085237.863398
FMO2-HF: Nuclear repulsion	2008915.352596
FMO2-HF: Total energy	-76322.510801
FMO2-MP2: Total energy	-76548.263666

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.
0.623	2.31	-0.017	-0.863	-0.809	0.004

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 : 0.038 / q_NPA : 0.022

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	0.029	0.004	3.789	0.555	2.242	-0.017	-0.863	-0.809	0.004
4	B	2	LEU	0	-0.012	0.008	6.316	0.522	0.522	0.000	0.000	0.000	0.000
5	B	3	PRO	0	0.023	0.005	9.529	-0.125	-0.125	0.000	0.000	0.000	0.000
6	B	4	ASN	0	-0.013	-0.009	11.031	-0.003	-0.003	0.000	0.000	0.000	0.000
7	B	5	LEU	0	0.067	0.043	8.904	0.057	0.057	0.000	0.000	0.000	0.000
8	B	6	ASP	-1	-0.877	-0.945	12.238	-0.824	-0.824	0.000	0.000	0.000	0.000
9	B	7	ASN	0	-0.042	-0.026	14.999	0.095	0.095	0.000	0.000	0.000	0.000
10	B	8	LEU	0	0.000	0.004	14.006	0.051	0.051	0.000	0.000	0.000	0.000
11	B	9	LYS	1	0.885	0.938	15.703	0.619	0.619	0.000	0.000	0.000	0.000
12	B	10	GLU	-1	-0.888	-0.944	17.394	-0.378	-0.378	0.000	0.000	0.000	0.000
13	B	11	GLU	-1	-0.912	-0.958	20.155	-0.277	-0.277	0.000	0.000	0.000	0.000
14	B	12	TYR	0	-0.090	-0.060	19.438	0.020	0.020	0.000	0.000	0.000	0.000
15	B	13	GLN	0	-0.014	-0.018	20.752	0.043	0.043	0.000	0.000	0.000	0.000
16	B	14	LYS	1	0.995	1.013	23.229	0.260	0.260	0.000	0.000	0.000	0.000
17	B	15	LEU	0	-0.018	-0.011	23.638	0.028	0.028	0.000	0.000	0.000	0.000
18	B	16	GLU	-1	-0.800	-0.868	24.878	-0.269	-0.269	0.000	0.000	0.000	0.000
19	B	17	GLU	-1	-0.871	-0.921	26.925	-0.205	-0.205	0.000	0.000	0.000	0.000
20	B	18	LYS	1	0.815	0.875	29.216	0.213	0.213	0.000	0.000	0.000	0.000
21	B	19	LYS	1	0.840	0.928	28.199	0.252	0.252	0.000	0.000	0.000	0.000
22	B	20	GLN	0	-0.018	-0.016	31.247	0.008	0.008	0.000	0.000	0.000	0.000
23	B	21	GLU	-1	-0.811	-0.892	33.080	-0.151	-0.151	0.000	0.000	0.000	0.000
24	B	22	ILE	0	-0.035	-0.005	33.558	0.014	0.014	0.000	0.000	0.000	0.000
25	B	23	VAL	0	0.002	0.001	34.706	0.011	0.011	0.000	0.000	0.000	0.000
26	B	24	ASP	-1	-0.789	-0.875	37.160	-0.133	-0.133	0.000	0.000	0.000	0.000
27	B	25	ARG	1	0.799	0.860	36.464	0.149	0.149	0.000	0.000	0.000	0.000
28	B	26	SER	0	-0.012	-0.010	39.792	0.009	0.009	0.000	0.000	0.000	0.000
29	B	27	ILE	0	-0.006	0.012	40.182	0.007	0.007	0.000	0.000	0.000	0.000
30	B	28	ARG	1	0.826	0.885	40.649	0.127	0.127	0.000	0.000	0.000	0.000
31	B	29	MET	0	-0.028	-0.007	44.345	0.004	0.004	0.000	0.000	0.000	0.000
32	B	30	SER	0	-0.025	-0.020	46.159	0.006	0.006	0.000	0.000	0.000	0.000
33	B	31	LYS	1	0.893	0.942	47.853	0.082	0.082	0.000	0.000	0.000	0.000
34	B	32	LEU	0	-0.040	-0.026	48.687	0.004	0.004	0.000	0.000	0.000	0.000
35	B	33	SER	0	0.034	0.013	49.846	0.004	0.004	0.000	0.000	0.000	0.000
36	B	34	LYS	1	0.892	0.938	49.535	0.084	0.084	0.000	0.000	0.000	0.000
37	B	35	SER	0	-0.046	-0.008	53.915	0.002	0.002	0.000	0.000	0.000	0.000
38	B	36	LEU	0	-0.012	0.005	55.147	0.003	0.003	0.000	0.000	0.000	0.000
39	B	37	ILE	0	0.050	0.025	54.855	0.003	0.003	0.000	0.000	0.000	0.000
40	B	38	TYR	0	-0.006	-0.007	58.149	0.003	0.003	0.000	0.000	0.000	0.000
41	B	39	SER	0	-0.031	-0.040	59.362	0.002	0.002	0.000	0.000	0.000	0.000
42	B	40	MET	0	0.003	0.006	60.691	0.002	0.002	0.000	0.000	0.000	0.000
43	B	41	ILE	0	-0.033	0.004	61.303	0.002	0.002	0.000	0.000	0.000	0.000
44	B	42	ARG	1	0.747	0.846	64.566	0.049	0.049	0.000	0.000	0.000	0.000
45	B	43	GLU	-1	-0.817	-0.884	65.852	-0.041	-0.041	0.000	0.000	0.000	0.000
46	B	44	ASP	-1	-0.827	-0.884	64.342	-0.049	-0.049	0.000	0.000	0.000	0.000
47	B	45	TYR	0	0.000	-0.037	63.859	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	46	LYS	1	0.919	0.982	63.323	0.043	0.043	0.000	0.000	0.000	0.000
49	B	47	SER	0	-0.041	-0.051	60.342	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	48	ALA	0	0.031	0.026	59.241	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	49	ASP	-1	-0.746	-0.864	58.573	-0.055	-0.055	0.000	0.000	0.000	0.000
52	B	50	LYS	1	0.844	0.925	53.757	0.068	0.068	0.000	0.000	0.000	0.000
53	B	51	TYR	0	-0.031	-0.034	54.565	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	52	LYS	1	0.939	0.988	53.654	0.055	0.055	0.000	0.000	0.000	0.000
55	B	53	GLU	-1	-0.953	-0.952	53.706	-0.067	-0.067	0.000	0.000	0.000	0.000
56	B	54	GLU	-1	-0.849	-0.922	49.719	-0.082	-0.082	0.000	0.000	0.000	0.000
57	B	55	LEU	0	-0.005	0.005	48.647	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	56	THR	0	-0.007	-0.031	48.798	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	57	ASN	0	-0.018	-0.002	48.072	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	58	LEU	0	-0.007	0.003	43.957	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	59	ALA	0	0.019	0.010	44.073	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	60	LYS	1	0.908	0.956	44.574	0.073	0.073	0.000	0.000	0.000	0.000
63	B	61	THR	0	0.028	0.012	40.266	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	62	GLN	0	0.031	0.010	39.397	-0.009	-0.009	0.000	0.000	0.000	0.000
65	B	63	ILE	0	-0.043	-0.021	39.884	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	64	GLU	-1	-0.902	-0.942	39.156	-0.117	-0.117	0.000	0.000	0.000	0.000
67	B	65	GLU	-1	-0.801	-0.899	35.466	-0.160	-0.160	0.000	0.000	0.000	0.000
68	B	66	LEU	0	-0.030	-0.017	35.246	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	67	LYS	1	0.894	0.963	35.987	0.096	0.096	0.000	0.000	0.000	0.000
70	B	68	LYS	1	0.767	0.883	32.931	0.136	0.136	0.000	0.000	0.000	0.000
71	B	69	TYR	0	0.004	0.000	29.026	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	70	PRO	0	0.054	0.031	31.013	0.001	0.001	0.000	0.000	0.000	0.000
73	B	71	MET	0	-0.031	-0.002	26.726	0.011	0.011	0.000	0.000	0.000	0.000
74	B	72	PHE	0	0.021	-0.003	27.357	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	73	TYR	0	-0.010	-0.028	33.085	0.007	0.007	0.000	0.000	0.000	0.000
76	B	74	SER	0	-0.005	-0.011	34.704	0.004	0.004	0.000	0.000	0.000	0.000
77	B	75	ASN	0	-0.022	-0.014	33.330	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	76	GLY	0	0.051	0.022	36.798	0.002	0.002	0.000	0.000	0.000	0.000
79	B	77	PHE	0	-0.043	-0.005	39.421	0.006	0.006	0.000	0.000	0.000	0.000
80	B	78	ILE	0	0.053	0.015	41.747	0.005	0.005	0.000	0.000	0.000	0.000
81	B	79	GLY	0	0.059	0.033	43.037	0.004	0.004	0.000	0.000	0.000	0.000
82	B	80	LEU	0	-0.016	-0.013	42.231	0.005	0.005	0.000	0.000	0.000	0.000
83	B	81	GLN	0	-0.020	-0.018	45.669	0.001	0.001	0.000	0.000	0.000	0.000
84	B	82	GLU	-1	-0.733	-0.832	47.633	-0.081	-0.081	0.000	0.000	0.000	0.000
85	B	83	TYR	0	-0.049	-0.041	48.141	0.004	0.004	0.000	0.000	0.000	0.000
86	B	84	VAL	0	-0.041	-0.022	49.339	0.003	0.003	0.000	0.000	0.000	0.000
87	B	85	GLU	-1	-0.926	-0.954	51.733	-0.064	-0.064	0.000	0.000	0.000	0.000
88	B	86	ALA	0	0.017	0.000	53.283	0.003	0.003	0.000	0.000	0.000	0.000
89	B	87	LEU	0	-0.031	-0.026	52.898	0.003	0.003	0.000	0.000	0.000	0.000
90	B	88	ALA	0	0.009	0.006	55.736	0.003	0.003	0.000	0.000	0.000	0.000
91	B	89	LEU	0	0.005	0.010	57.619	0.003	0.003	0.000	0.000	0.000	0.000
92	B	90	TYR	0	-0.079	-0.091	58.683	0.003	0.003	0.000	0.000	0.000	0.000
93	B	91	TYR	0	0.018	-0.003	57.395	0.000	0.000	0.000	0.000	0.000	0.000
94	B	92	TYR	0	-0.045	-0.030	61.664	0.002	0.002	0.000	0.000	0.000	0.000
95	B	93	ILE	0	-0.035	-0.028	63.300	0.002	0.002	0.000	0.000	0.000	0.000
96	B	94	LYS	1	0.842	0.939	63.303	0.050	0.050	0.000	0.000	0.000	0.000
97	B	95	GLU	-1	-0.906	-0.965	63.954	-0.046	-0.046	0.000	0.000	0.000	0.000
98	B	96	ASN	0	-0.087	-0.031	66.631	0.001	0.001	0.000	0.000	0.000	0.000
99	B	97	ARG	1	0.806	0.886	60.478	0.049	0.049	0.000	0.000	0.000	0.000
100	B	98	ILE	0	0.021	0.002	58.581	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	99	PRO	0	-0.026	0.020	56.508	0.001	0.001	0.000	0.000	0.000	0.000
102	B	100	SER	0	0.045	-0.002	55.852	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	101	LYS	1	0.906	0.926	50.405	0.056	0.056	0.000	0.000	0.000	0.000
104	B	102	GLU	-1	-0.831	-0.889	51.465	-0.059	-0.059	0.000	0.000	0.000	0.000
105	B	103	GLU	-1	-0.818	-0.874	52.623	-0.053	-0.053	0.000	0.000	0.000	0.000
106	B	104	LEU	0	-0.010	0.004	51.415	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	105	GLY	0	0.001	0.013	48.941	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	106	VAL	0	-0.042	-0.013	46.549	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	107	ASP	-1	-0.769	-0.869	43.546	-0.084	-0.084	0.000	0.000	0.000	0.000
110	B	108	THR	0	0.041	-0.024	46.437	0.001	0.001	0.000	0.000	0.000	0.000
111	B	109	TRP	0	0.001	0.021	43.738	0.005	0.005	0.000	0.000	0.000	0.000
112	B	110	VAL	0	0.012	-0.009	44.286	0.001	0.001	0.000	0.000	0.000	0.000
113	B	111	TYR	0	-0.061	-0.041	46.779	0.001	0.001	0.000	0.000	0.000	0.000
114	B	112	LEU	0	0.032	0.014	50.125	0.002	0.002	0.000	0.000	0.000	0.000
115	B	113	PHE	0	-0.006	-0.006	46.390	0.001	0.001	0.000	0.000	0.000	0.000
116	B	114	GLY	0	0.049	0.028	49.846	0.000	0.000	0.000	0.000	0.000	0.000
117	B	115	ILE	0	-0.003	-0.008	51.463	0.002	0.002	0.000	0.000	0.000	0.000
118	B	116	GLY	0	-0.028	-0.017	53.477	0.002	0.002	0.000	0.000	0.000	0.000
119	B	117	ASP	-1	-0.792	-0.880	51.465	-0.068	-0.068	0.000	0.000	0.000	0.000
120	B	118	ILE	0	0.010	0.007	55.054	0.001	0.001	0.000	0.000	0.000	0.000
121	B	119	ALA	0	0.015	0.010	57.946	0.001	0.001	0.000	0.000	0.000	0.000
122	B	120	GLY	0	0.017	0.012	59.093	0.002	0.002	0.000	0.000	0.000	0.000
123	B	121	GLU	-1	-0.827	-0.939	57.977	-0.056	-0.056	0.000	0.000	0.000	0.000
124	B	122	ILE	0	-0.008	0.012	60.787	0.002	0.002	0.000	0.000	0.000	0.000
125	B	123	LEU	0	-0.010	0.011	63.440	0.002	0.002	0.000	0.000	0.000	0.000
126	B	124	ARG	1	0.857	0.945	61.694	0.052	0.052	0.000	0.000	0.000	0.000
127	B	125	LYS	1	0.816	0.889	64.635	0.044	0.044	0.000	0.000	0.000	0.000
128	B	126	SER	0	0.008	-0.021	66.414	0.002	0.002	0.000	0.000	0.000	0.000
129	B	127	SER	0	-0.040	-0.030	67.531	0.002	0.002	0.000	0.000	0.000	0.000
130	B	128	GLU	-1	-0.785	-0.870	66.665	-0.045	-0.045	0.000	0.000	0.000	0.000
131	B	129	GLU	-1	-0.798	-0.888	69.854	-0.038	-0.038	0.000	0.000	0.000	0.000
132	B	130	LEU	0	0.021	0.025	72.378	0.001	0.001	0.000	0.000	0.000	0.000
133	B	131	ILE	0	-0.036	-0.015	71.431	0.001	0.001	0.000	0.000	0.000	0.000
134	B	132	LYS	1	0.782	0.885	72.074	0.039	0.039	0.000	0.000	0.000	0.000
135	B	133	GLY	0	-0.025	-0.006	76.473	0.001	0.001	0.000	0.000	0.000	0.000
136	B	134	ASN	0	-0.029	-0.009	74.846	0.002	0.002	0.000	0.000	0.000	0.000
137	B	135	ILE	0	0.032	0.010	75.783	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	136	GLU	-1	-0.779	-0.888	76.367	-0.030	-0.030	0.000	0.000	0.000	0.000
139	B	137	TYR	0	0.034	0.021	67.886	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	138	ALA	0	0.053	0.018	71.628	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	139	LYS	1	0.816	0.890	72.192	0.029	0.029	0.000	0.000	0.000	0.000
142	B	140	LYS	1	0.831	0.909	70.329	0.037	0.037	0.000	0.000	0.000	0.000
143	B	141	ALA	0	0.067	0.037	68.165	0.000	0.000	0.000	0.000	0.000	0.000
144	B	142	LYS	1	0.802	0.879	68.400	0.032	0.032	0.000	0.000	0.000	0.000
145	B	143	GLN	0	-0.017	-0.004	69.545	0.000	0.000	0.000	0.000	0.000	0.000
146	B	144	ASP	-1	-0.757	-0.832	66.725	-0.039	-0.039	0.000	0.000	0.000	0.000
147	B	145	LEU	0	-0.005	-0.016	63.116	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	146	GLU	-1	-0.791	-0.874	64.986	-0.034	-0.034	0.000	0.000	0.000	0.000
149	B	147	SER	0	-0.016	-0.006	66.443	0.000	0.000	0.000	0.000	0.000	0.000
150	B	148	LEU	0	0.041	0.032	59.319	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	149	TYR	0	-0.030	-0.022	61.740	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	150	LEU	0	-0.016	-0.020	62.297	0.000	0.000	0.000	0.000	0.000	0.000
153	B	151	ASP	-1	-0.896	-0.944	60.981	-0.041	-0.041	0.000	0.000	0.000	0.000
154	B	152	LEU	0	-0.077	-0.054	56.186	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	153	LEU	0	-0.027	-0.015	58.257	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	154	TYR	0	-0.037	-0.013	59.977	0.000	0.000	0.000	0.000	0.000	0.000
157	B	155	ILE	0	-0.041	-0.012	54.384	0.000	0.000	0.000	0.000	0.000	0.000
158	B	156	GLU	-1	-0.908	-0.937	55.808	-0.040	-0.040	0.000	0.000	0.000	0.000
159	B	157	LEU	0	-0.003	-0.001	52.616	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	158	LYS	1	0.871	0.919	49.956	0.045	0.045	0.000	0.000	0.000	0.000
161	B	159	ASN	0	0.006	0.006	45.938	0.000	0.000	0.000	0.000	0.000	0.000
162	B	160	PHE	0	0.037	0.014	47.989	0.002	0.002	0.000	0.000	0.000	0.000
163	B	161	ASP	-1	-0.795	-0.898	46.310	-0.073	-0.073	0.000	0.000	0.000	0.000
164	B	162	LEU	0	0.008	0.009	49.299	0.001	0.001	0.000	0.000	0.000	0.000
165	B	163	ARG	1	0.954	0.974	51.752	0.051	0.051	0.000	0.000	0.000	0.000
166	B	164	ARG	1	0.853	0.927	48.565	0.068	0.068	0.000	0.000	0.000	0.000
167	B	165	LYS	1	0.747	0.853	49.720	0.071	0.071	0.000	0.000	0.000	0.000
168	B	166	LEU	0	0.016	0.022	55.224	0.001	0.001	0.000	0.000	0.000	0.000
169	B	167	ASP	-1	-0.878	-0.944	57.726	-0.044	-0.044	0.000	0.000	0.000	0.000
170	B	168	TYR	0	-0.050	-0.013	56.968	0.002	0.002	0.000	0.000	0.000	0.000
171	B	169	VAL	0	0.031	0.012	58.940	0.001	0.001	0.000	0.000	0.000	0.000
172	B	170	SER	0	0.028	0.025	61.292	0.002	0.002	0.000	0.000	0.000	0.000
173	B	171	ASN	0	-0.069	-0.046	61.313	0.002	0.002	0.000	0.000	0.000	0.000
174	B	172	ILE	0	-0.017	0.002	60.407	0.001	0.001	0.000	0.000	0.000	0.000
175	B	173	ILE	0	0.000	0.005	64.420	0.001	0.001	0.000	0.000	0.000	0.000
176	B	174	ASN	0	-0.044	-0.039	66.787	0.002	0.002	0.000	0.000	0.000	0.000
177	B	175	LYS	1	0.815	0.903	66.714	0.040	0.040	0.000	0.000	0.000	0.000
178	B	176	LEU	0	0.025	0.009	67.808	0.001	0.001	0.000	0.000	0.000	0.000
179	B	177	ILE	0	-0.015	-0.002	70.292	0.001	0.001	0.000	0.000	0.000	0.000
180	B	178	GLU	-1	-0.825	-0.883	70.816	-0.036	-0.036	0.000	0.000	0.000	0.000
181	B	179	PHE	0	-0.017	-0.031	68.637	0.001	0.001	0.000	0.000	0.000	0.000
182	B	180	ILE	0	-0.003	-0.011	73.489	0.001	0.001	0.000	0.000	0.000	0.000
183	B	181	ILE	0	-0.038	0.005	76.242	0.001	0.001	0.000	0.000	0.000	0.000
184	B	182	TRP	0	-0.026	-0.015	76.884	0.001	0.001	0.000	0.000	0.000	0.000
185	B	183	LYS	1	0.863	0.936	76.652	0.034	0.034	0.000	0.000	0.000	0.000
186	B	184	SER	0	-0.059	-0.028	79.711	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)