FMO DATABASE

FMODB ID: N1KYQ

Calculation Name: 3KG4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KG4

Chain ID: A

ChEMBL ID:

UniProt ID: Q65TW5

Base Structure: X-ray

Registration Date: 2023-06-19

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2136720.280339
FMO2-HF: Nuclear repulsion	2060672.473604
FMO2-HF: Total energy	-76047.806735
FMO2-MP2: Total energy	-76268.958104

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(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-12.118	-6.129	2.271	-3.6	-4.659	0.022

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.003

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	A	2	ALA	0	0.011	0.015	2.933	-2.147	1.153	0.157	-1.733	-1.724	0.005
4	A	3	ASN	0	-0.060	-0.038	2.261	-6.222	-4.077	2.109	-1.623	-2.631	0.018
5	A	4	ARG	1	0.896	0.940	3.675	-1.583	-1.039	0.005	-0.244	-0.304	-0.001
6	A	5	ILE	0	-0.055	-0.016	5.778	0.746	0.746	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.920	0.945	9.515	1.046	1.046	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.022	0.001	12.193	0.134	0.134	0.000	0.000	0.000	0.000
9	A	8	HIS	0	0.066	0.040	15.661	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	9	ILE	0	-0.012	-0.018	18.812	0.045	0.045	0.000	0.000	0.000	0.000
11	A	10	TRP	0	0.012	-0.010	21.420	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	11	GLY	0	0.022	0.006	24.988	0.012	0.012	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.893	-0.936	28.379	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	13	TYR	0	-0.064	-0.044	31.188	0.003	0.003	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.008	-0.001	27.407	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	15	CYS	0	-0.010	-0.012	29.129	0.010	0.010	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.043	0.037	24.403	0.003	0.003	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.028	-0.020	27.815	0.002	0.002	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.905	0.947	29.634	0.153	0.153	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.002	0.010	29.430	0.011	0.011	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.781	-0.894	32.056	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.024	0.004	34.887	0.004	0.004	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.877	0.929	35.260	0.089	0.089	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.010	0.007	39.035	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.917	-0.960	39.159	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.879	0.944	33.994	0.102	0.102	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.080	0.025	34.102	0.001	0.001	0.000	0.000	0.000	0.000
28	A	27	SER	0	-0.012	-0.006	29.313	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	28	TYR	0	0.010	-0.007	26.766	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.817	-0.907	27.196	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	30	VAL	0	-0.022	-0.014	22.613	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	ILE	0	-0.034	-0.003	19.858	0.017	0.017	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.024	0.018	21.194	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	33	PRO	0	0.039	0.012	16.453	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.021	-0.012	17.942	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.019	-0.018	20.430	0.012	0.012	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.011	0.008	16.649	0.012	0.012	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.899	0.935	15.738	0.220	0.220	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.021	0.021	17.133	0.032	0.032	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.029	-0.014	18.964	0.029	0.029	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.023	-0.015	12.870	0.023	0.023	0.000	0.000	0.000	0.000
42	A	41	SER	0	-0.028	-0.042	16.903	0.045	0.045	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.031	0.001	18.644	0.036	0.036	0.000	0.000	0.000	0.000
44	A	43	ILE	0	0.014	0.019	18.130	0.031	0.031	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.042	-0.038	14.476	0.026	0.026	0.000	0.000	0.000	0.000
46	A	45	TRP	0	0.058	0.041	16.503	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	46	LYS	1	0.932	0.958	17.069	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.062	0.039	17.294	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	ALA	0	0.043	0.025	15.692	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.033	-0.012	11.871	0.038	0.038	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.019	0.010	12.867	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	51	TRP	0	-0.028	-0.022	9.708	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	52	VAL	0	-0.009	-0.019	9.357	0.099	0.099	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.015	-0.012	9.948	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.804	-0.878	7.259	-2.138	-2.138	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.822	0.884	9.611	1.249	1.249	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.020	-0.008	12.661	0.005	0.005	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.042	-0.037	11.449	0.071	0.071	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.018	-0.005	17.671	0.035	0.035	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.009	0.005	19.886	0.010	0.010	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.942	0.989	23.340	0.223	0.223	0.000	0.000	0.000	0.000
62	A	61	PRO	0	0.004	0.002	26.948	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	62	ILE	0	-0.063	-0.015	26.145	0.005	0.005	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.835	0.895	29.896	0.175	0.175	0.000	0.000	0.000	0.000
65	A	64	PHE	0	0.009	-0.001	31.291	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.777	-0.848	35.167	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	66	SER	0	0.001	0.006	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.025	0.017	37.308	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.928	0.947	40.466	0.062	0.062	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.935	0.959	37.918	0.082	0.082	0.000	0.000	0.000	0.000
71	A	70	ASN	0	0.038	0.026	40.946	0.006	0.006	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.987	0.992	42.127	0.064	0.064	0.000	0.000	0.000	0.000
73	A	105	ALA	0	-0.002	-0.003	41.878	0.000	0.000	0.000	0.000	0.000	0.000
74	A	106	ALA	0	-0.023	-0.007	36.482	0.001	0.001	0.000	0.000	0.000	0.000
75	A	107	THR	0	0.005	0.019	35.837	0.001	0.001	0.000	0.000	0.000	0.000
76	A	108	VAL	0	-0.055	-0.032	33.206	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	109	LEU	0	0.006	0.007	27.619	0.003	0.003	0.000	0.000	0.000	0.000
78	A	110	LYS	1	0.836	0.898	31.616	0.126	0.126	0.000	0.000	0.000	0.000
79	A	111	ASP	-1	-0.885	-0.943	30.755	-0.156	-0.156	0.000	0.000	0.000	0.000
80	A	112	VAL	0	0.000	0.016	25.872	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	113	ALA	0	-0.019	-0.038	23.725	0.010	0.010	0.000	0.000	0.000	0.000
82	A	114	TYR	0	0.018	-0.005	19.411	0.005	0.005	0.000	0.000	0.000	0.000
83	A	115	VAL	0	0.030	0.027	14.385	0.014	0.014	0.000	0.000	0.000	0.000
84	A	116	ILE	0	-0.025	0.002	13.460	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.744	-0.844	8.354	-2.018	-2.018	0.000	0.000	0.000	0.000
86	A	118	ALA	0	0.030	0.022	9.205	0.092	0.092	0.000	0.000	0.000	0.000
87	A	119	HIS	1	0.847	0.920	5.086	1.504	1.504	0.000	0.000	0.000	0.000
88	A	120	ALA	0	0.004	0.006	6.932	0.377	0.377	0.000	0.000	0.000	0.000
89	A	121	VAL	0	-0.004	0.002	7.317	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	122	MET	0	0.017	0.014	9.818	0.016	0.016	0.000	0.000	0.000	0.000
91	A	123	THR	0	-0.020	-0.012	12.220	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	124	SER	0	0.047	0.007	15.806	0.035	0.035	0.000	0.000	0.000	0.000
93	A	125	LYS	1	0.849	0.930	18.667	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	126	ALA	0	-0.037	-0.002	15.449	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	127	GLY	0	0.017	0.004	17.417	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	128	VAL	0	0.011	0.003	16.675	0.043	0.043	0.000	0.000	0.000	0.000
97	A	129	ASP	-1	-0.869	-0.927	15.903	0.431	0.431	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.911	-0.928	13.658	0.429	0.429	0.000	0.000	0.000	0.000
99	A	131	ASN	0	0.036	-0.001	8.846	-0.135	-0.135	0.000	0.000	0.000	0.000
100	A	132	THR	0	0.044	-0.004	5.551	0.082	0.082	0.000	0.000	0.000	0.000
101	A	133	THR	0	-0.004	0.019	7.655	-0.152	-0.152	0.000	0.000	0.000	0.000
102	A	134	LYS	1	0.911	0.937	9.181	-0.586	-0.586	0.000	0.000	0.000	0.000
103	A	135	HIS	0	-0.042	-0.024	11.274	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	136	ILE	0	0.032	0.024	6.818	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.824	-0.910	10.246	0.093	0.093	0.000	0.000	0.000	0.000
106	A	138	MET	0	-0.073	-0.032	12.630	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	139	PHE	0	-0.003	-0.008	12.837	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	140	LYS	1	0.906	0.952	10.486	0.019	0.019	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.887	0.939	14.866	-0.220	-0.220	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.877	0.923	17.836	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	143	ALA	0	0.062	0.031	17.148	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	144	LEU	0	0.004	0.001	16.927	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	145	LYS	1	0.837	0.929	20.219	0.036	0.036	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.039	0.032	22.658	0.005	0.005	0.000	0.000	0.000	0.000
115	A	147	GLN	0	-0.052	-0.013	22.972	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	148	CYS	0	-0.041	-0.030	22.308	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	149	PHE	0	-0.054	-0.016	22.942	0.018	0.018	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.004	0.005	24.520	0.010	0.010	0.000	0.000	0.000	0.000
119	A	151	GLN	0	0.005	-0.016	25.092	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	152	PRO	0	0.023	0.026	22.488	0.002	0.002	0.000	0.000	0.000	0.000
121	A	153	CYS	0	-0.029	-0.014	24.609	0.013	0.013	0.000	0.000	0.000	0.000
122	A	154	MET	0	0.020	0.024	23.438	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	155	GLY	0	0.004	-0.003	25.797	0.006	0.006	0.000	0.000	0.000	0.000
124	A	156	VAL	0	-0.067	-0.026	27.083	0.012	0.012	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.949	0.970	28.210	0.101	0.101	0.000	0.000	0.000	0.000
126	A	158	GLU	-1	-0.919	-0.970	31.449	-0.099	-0.099	0.000	0.000	0.000	0.000
127	A	159	PHE	0	-0.008	0.004	30.309	0.003	0.003	0.000	0.000	0.000	0.000
128	A	160	PRO	0	-0.008	0.003	28.642	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	161	ALA	0	-0.006	-0.006	23.598	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	162	HIS	0	0.036	0.018	25.243	0.012	0.012	0.000	0.000	0.000	0.000
131	A	163	PHE	0	-0.015	-0.030	20.300	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	164	ALA	0	0.012	0.013	20.298	0.032	0.032	0.000	0.000	0.000	0.000
133	A	165	LEU	0	-0.053	-0.023	13.648	-0.044	-0.044	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.029	-0.005	14.485	0.027	0.027	0.000	0.000	0.000	0.000
135	A	167	ASP	-1	-0.811	-0.914	13.457	-0.257	-0.257	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-0.907	-0.970	9.718	-1.030	-1.030	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.068	-0.038	12.524	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.872	-0.910	15.719	-0.235	-0.235	0.000	0.000	0.000	0.000
139	A	171	PRO	0	-0.044	-0.023	16.054	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	172	LEU	0	-0.019	-0.016	13.839	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	173	PRO	0	-0.003	-0.008	17.688	0.040	0.040	0.000	0.000	0.000	0.000
142	A	174	LEU	0	0.002	0.014	20.474	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	175	SER	0	0.011	-0.004	22.148	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	176	GLN	0	-0.083	-0.055	23.721	0.017	0.017	0.000	0.000	0.000	0.000
145	A	177	LEU	0	-0.013	0.002	23.640	0.015	0.015	0.000	0.000	0.000	0.000
146	A	178	SER	0	0.029	0.017	27.345	0.005	0.005	0.000	0.000	0.000	0.000
147	A	179	GLU	-1	-0.846	-0.921	28.506	-0.235	-0.235	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.036	-0.026	28.582	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	181	GLU	-1	-0.929	-0.981	27.522	-0.203	-0.203	0.000	0.000	0.000	0.000
150	A	182	PHE	0	0.014	0.015	21.795	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	183	ASN	0	-0.004	-0.004	23.411	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	184	ARG	1	0.915	0.955	24.628	0.233	0.233	0.000	0.000	0.000	0.000
153	A	185	ASP	-1	-0.755	-0.828	24.794	-0.229	-0.229	0.000	0.000	0.000	0.000
154	A	186	LEU	0	-0.025	-0.024	22.739	0.015	0.015	0.000	0.000	0.000	0.000
155	A	187	GLY	0	0.015	0.020	26.371	0.015	0.015	0.000	0.000	0.000	0.000
156	A	188	TRP	0	-0.031	-0.031	24.310	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	189	MET	0	-0.023	-0.011	23.283	0.007	0.007	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.016	-0.003	23.595	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	191	HIS	0	-0.030	-0.031	15.767	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	192	ASP	-1	-0.745	-0.879	19.124	-0.255	-0.255	0.000	0.000	0.000	0.000
161	A	193	ILE	0	-0.036	-0.016	21.515	0.012	0.012	0.000	0.000	0.000	0.000
162	A	194	ASP	-1	-0.848	-0.910	22.268	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	195	PHE	0	-0.012	-0.032	24.626	0.005	0.005	0.000	0.000	0.000	0.000
164	A	196	GLU	-1	-0.942	-0.972	24.544	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	197	HIS	0	-0.034	-0.004	27.693	0.004	0.004	0.000	0.000	0.000	0.000
166	A	198	GLY	0	0.007	-0.004	30.516	0.003	0.003	0.000	0.000	0.000	0.000
167	A	199	ASN	0	-0.049	-0.036	29.585	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	200	THR	0	0.004	0.013	27.013	0.004	0.004	0.000	0.000	0.000	0.000
169	A	201	PRO	0	-0.018	-0.009	26.031	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	202	HIS	0	0.043	0.049	20.201	0.020	0.020	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.008	-0.009	23.306	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	204	PHE	0	0.019	-0.004	18.580	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.780	0.862	21.823	0.206	0.206	0.000	0.000	0.000	0.000
174	A	206	ALA	0	-0.009	0.009	20.783	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.775	-0.885	20.374	-0.280	-0.280	0.000	0.000	0.000	0.000
176	A	208	LEU	0	-0.063	-0.013	19.849	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	209	LYS	1	0.857	0.889	18.292	0.377	0.377	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.012	-0.016	19.038	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.057	0.027	19.673	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	212	VAL	0	-0.064	-0.032	14.261	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	213	ILE	0	-0.010	0.016	17.089	0.042	0.042	0.000	0.000	0.000	0.000
182	A	214	ASP	-1	-0.792	-0.878	12.315	-1.000	-1.000	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.036	-0.021	13.261	0.118	0.118	0.000	0.000	0.000	0.000
184	A	216	PRO	0	-0.002	0.017	12.877	-0.077	-0.077	0.000	0.000	0.000	0.000
185	A	217	PRO	0	0.025	-0.011	11.779	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	PHE	0	-0.048	-0.005	14.007	0.028	0.028	0.000	0.000	0.000	0.000
187	A	219	TYR	0	-0.044	-0.024	16.262	0.028	0.028	0.000	0.000	0.000	0.000
188	A	220	ALA	0	0.016	0.020	17.783	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)