FMO DATABASE

FMODB ID: 17Q3Z

Calculation Name: 5DKM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DKM

Chain ID: A

ChEMBL ID:

UniProt ID: Q54137

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2557265.669286
FMO2-HF: Nuclear repulsion	2472691.19676
FMO2-HF: Total energy	-84574.472526
FMO2-MP2: Total energy	-84816.688184

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:1:ILE)

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

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.
-27.784	-26.261	47.346	-19.625	-29.238	-0.114

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.056

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	3	GLY	0	0.015	0.002	3.309	-0.459	1.635	0.116	-0.881	-1.330	0.002
4	A	4	GLY	0	-0.023	-0.007	2.515	-0.592	0.313	0.923	-0.731	-1.097	0.000
5	A	5	GLU	-1	-0.992	-0.990	3.269	0.494	0.079	0.025	0.603	-0.212	0.000
6	A	6	ASP	-1	-0.827	-0.905	5.450	1.104	1.104	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.058	-0.045	6.708	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.022	0.009	8.397	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.048	0.014	10.368	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.023	-0.033	11.254	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.909	-0.943	11.836	0.325	0.325	0.000	0.000	0.000	0.000
12	A	12	HIS	0	-0.072	-0.036	9.310	0.045	0.045	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.005	0.009	11.093	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.044	0.017	9.099	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.000	0.004	6.873	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.041	-0.021	9.891	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.026	0.015	9.628	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.044	-0.019	10.933	0.011	0.011	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.036	0.004	12.568	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.044	0.022	15.126	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.039	-0.024	18.091	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.949	-0.971	20.766	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.039	-0.019	18.027	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.087	-0.033	12.122	0.039	0.039	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.012	0.001	7.325	0.048	0.048	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.001	-0.009	10.471	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.095	-0.030	8.864	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.039	0.031	7.376	0.108	0.108	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.014	8.412	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.001	0.002	9.769	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.062	-0.016	11.810	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.035	0.012	15.262	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.011	-0.019	17.636	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.026	0.010	19.737	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.032	0.018	21.394	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.843	0.936	19.866	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.028	0.013	13.717	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.000	0.009	13.574	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.009	-0.013	11.497	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.042	0.023	11.676	0.014	0.014	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.025	-0.009	13.438	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.007	-0.005	12.588	0.028	0.028	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.016	-0.026	14.753	0.014	0.014	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.011	0.003	18.092	0.020	0.020	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.053	-0.023	20.803	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	SER	0	-0.009	0.011	20.632	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.128	-0.062	22.877	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.003	-0.019	22.980	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.022	-0.013	22.890	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.813	-0.894	21.305	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	52	ILE	0	-0.022	-0.008	16.872	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.035	-0.014	18.124	0.009	0.009	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.019	0.004	14.757	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.007	0.001	13.859	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.011	-0.006	13.577	0.020	0.020	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.030	0.010	14.553	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.840	0.923	13.901	-0.166	-0.166	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.037	0.024	10.214	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.035	0.030	10.260	0.113	0.113	0.000	0.000	0.000	0.000
60	A	61	MET	0	0.000	0.001	10.148	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.061	-0.050	12.790	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.074	-0.034	15.739	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.028	-0.045	17.395	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.945	-0.959	17.688	0.186	0.186	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.009	0.007	17.524	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.045	-0.025	18.195	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.012	-0.001	18.261	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.013	-0.009	19.337	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.942	0.974	20.463	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.028	0.025	19.269	0.008	0.008	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.045	-0.026	22.398	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.053	-0.050	23.815	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.052	0.033	20.223	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	TRP	0	0.012	0.031	20.010	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.034	0.011	20.326	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	HIS	0	0.032	0.034	20.672	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.024	-0.020	22.464	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.931	-0.980	24.844	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.038	-0.006	17.483	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.076	-0.041	22.309	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.873	-0.968	19.320	-0.215	-0.215	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.044	0.042	14.662	0.015	0.015	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.014	0.013	16.778	0.016	0.016	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.865	0.924	18.067	0.149	0.149	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.021	0.019	18.638	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.020	-0.009	19.593	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.776	-0.862	14.034	-0.202	-0.202	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.037	-0.021	14.757	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.016	-0.012	16.172	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.011	-0.010	16.671	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.010	0.021	16.037	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.008	0.002	19.466	0.015	0.015	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.003	0.005	18.413	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.886	-0.964	22.426	0.032	0.032	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.024	-0.016	24.517	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.074	-0.034	23.491	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.031	0.026	18.415	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.905	0.946	20.707	-0.135	-0.135	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.883	-0.939	16.049	0.156	0.156	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.001	0.000	18.133	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.021	-0.002	16.528	0.017	0.017	0.000	0.000	0.000	0.000
102	A	103	ILE	0	-0.025	-0.006	12.377	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.952	-0.977	16.755	0.078	0.078	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.012	-0.009	16.020	0.015	0.015	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.028	0.022	16.767	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.987	0.986	18.443	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.048	0.013	20.795	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.988	-0.982	22.265	0.046	0.046	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.844	-0.915	18.309	0.116	0.116	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.013	-0.017	20.404	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.026	-0.014	16.461	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.044	-0.043	15.288	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.026	0.006	17.642	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.006	-0.011	17.574	0.014	0.014	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.918	-0.952	16.177	0.059	0.059	0.000	0.000	0.000	0.000
116	A	117	THR	0	-0.091	-0.050	14.308	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.032	-0.010	12.147	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.016	0.003	9.318	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.047	-0.023	6.761	0.058	0.058	0.000	0.000	0.000	0.000
120	A	121	ILE	0	0.000	0.010	2.553	-1.533	-0.447	1.029	-0.332	-1.783	0.003
121	A	122	LEU	0	-0.008	-0.020	3.019	-1.017	0.267	0.398	-0.415	-1.266	-0.003
122	A	123	GLY	0	-0.006	-0.001	2.589	-2.175	-1.175	1.665	-0.628	-2.037	-0.007
123	A	124	TRP	0	-0.020	-0.018	3.138	0.925	1.585	0.219	-0.022	-0.858	-0.003
124	A	125	GLY	0	0.017	0.017	3.354	-0.128	0.271	0.020	-0.139	-0.281	0.000
125	A	126	ASN	0	-0.014	-0.032	3.215	1.355	2.674	0.265	-0.651	-0.933	-0.002
126	A	127	THR	0	0.034	0.024	1.874	-6.342	-9.665	9.508	-3.492	-2.693	-0.024
127	A	128	SER	0	-0.037	-0.029	3.856	0.247	0.355	0.000	-0.011	-0.096	0.000
128	A	129	GLU	-1	-0.713	-0.837	6.348	-0.760	-0.760	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.041	-0.020	8.209	0.189	0.189	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.039	-0.006	8.027	0.181	0.181	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.049	-0.035	7.779	0.100	0.100	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.035	-0.014	5.701	-0.182	-0.182	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.004	0.017	5.145	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.793	-0.881	6.944	0.205	0.205	0.000	0.000	0.000	0.000
135	A	136	HIS	0	-0.051	-0.030	8.312	-0.204	-0.204	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.033	0.006	4.928	0.366	0.366	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.015	-0.016	2.217	-1.482	-1.258	3.321	-1.121	-2.423	0.001
138	A	139	LYS	1	0.899	0.952	2.800	-3.219	-1.375	0.595	-0.901	-1.538	-0.011
139	A	140	ALA	0	0.050	0.017	2.560	-0.755	-0.031	1.328	-0.449	-1.602	-0.001
140	A	141	THR	0	-0.037	-0.018	3.848	-0.364	-0.246	0.004	0.018	-0.141	0.000
141	A	142	VAL	0	0.010	0.009	5.714	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.004	0.014	8.415	0.007	0.007	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.032	0.006	12.139	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.041	-0.036	13.520	-0.042	-0.042	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.028	0.011	16.001	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.751	-0.882	19.127	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.954	-0.980	20.789	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.056	-0.029	17.534	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	150	CYS	0	-0.022	0.002	12.103	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.862	0.930	18.041	0.057	0.057	0.000	0.000	0.000	0.000
151	A	152	GLN	0	-0.073	-0.030	21.268	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.030	0.015	16.765	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.018	-0.012	12.613	-0.035	-0.035	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.022	0.011	19.401	0.017	0.017	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.905	-0.961	19.357	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.055	-0.040	16.357	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.002	-0.016	19.511	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.022	0.018	19.805	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.944	-0.972	20.884	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.038	-0.018	19.436	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.075	-0.011	15.621	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.003	0.003	12.668	0.015	0.015	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.031	0.015	9.231	0.034	0.034	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.037	0.024	9.171	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.004	0.015	10.141	0.025	0.025	0.000	0.000	0.000	0.000
166	A	168	PRO	0	0.012	0.005	12.188	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.905	-0.968	13.203	-0.052	-0.052	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.029	-0.002	10.962	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.035	-0.036	9.060	0.076	0.076	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.036	-0.029	4.575	-0.156	-0.076	-0.001	-0.008	-0.070	0.000
171	A	173	ASP	-1	-0.804	-0.888	3.844	-0.710	-0.386	0.000	-0.071	-0.252	0.000
172	A	174	THR	0	-0.046	-0.006	2.259	-2.508	-1.112	5.680	-3.128	-3.948	-0.015
173	A	175	CYS	0	-0.075	-0.031	3.147	-0.106	0.546	0.056	0.163	-0.870	0.002
174	A	176	GLN	0	0.064	0.000	4.677	-0.227	-0.099	-0.001	-0.004	-0.122	0.000
175	A	177	GLY	0	0.029	0.026	5.472	-0.343	-0.343	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.745	-0.863	1.704	-10.470	-19.618	22.197	-7.419	-5.630	-0.056
177	A	179	SER	0	-0.011	-0.015	4.951	0.432	0.496	-0.001	-0.006	-0.056	0.000
178	A	180	GLY	0	0.005	-0.017	8.265	0.041	0.041	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.013	0.000	5.826	0.090	0.090	0.000	0.000	0.000	0.000
180	A	182	PRO	0	-0.050	-0.014	5.698	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	183	MET	0	0.047	0.034	5.595	0.193	0.193	0.000	0.000	0.000	0.000
182	A	184	VAL	0	-0.047	-0.027	7.983	-0.106	-0.106	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.065	0.030	10.600	0.041	0.041	0.000	0.000	0.000	0.000
184	A	186	ASN	0	-0.054	-0.030	13.431	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.025	-0.022	14.659	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.893	0.972	15.229	-0.128	-0.128	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.010	0.000	10.332	0.030	0.030	0.000	0.000	0.000	0.000
188	A	190	ILE	0	0.032	0.006	11.856	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.011	0.013	10.960	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	192	VAL	0	-0.019	0.008	9.457	0.048	0.048	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.022	0.005	4.828	0.057	0.057	0.000	0.000	0.000	0.000
192	A	194	SER	0	-0.032	-0.039	7.884	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.001	-0.016	10.720	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.064	0.029	10.765	0.035	0.035	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.908	-0.939	11.943	-0.320	-0.320	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.046	-0.020	11.361	0.005	0.005	0.000	0.000	0.000	0.000
197	A	200	ALA	0	-0.016	-0.004	6.553	0.023	0.023	0.000	0.000	0.000	0.000
198	A	201	ARG	1	0.776	0.863	8.293	0.584	0.584	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.002	-0.010	12.025	0.041	0.041	0.000	0.000	0.000	0.000
200	A	203	GLY	0	-0.040	-0.013	14.709	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.778	0.895	13.152	0.234	0.234	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.000	0.020	11.082	-0.061	-0.061	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.126	0.086	8.241	-0.067	-0.067	0.000	0.000	0.000	0.000
204	A	207	VAL	0	-0.033	-0.031	9.283	0.112	0.112	0.000	0.000	0.000	0.000
205	A	208	TYR	0	0.008	-0.003	5.131	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.032	0.012	11.263	0.007	0.007	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.894	0.953	13.415	0.018	0.018	0.000	0.000	0.000	0.000
208	A	211	VAL	0	0.017	0.006	13.615	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.002	-0.005	16.380	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.041	-0.019	19.210	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	TYR	0	-0.006	-0.002	17.800	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	215	TYR	0	0.015	0.012	20.554	0.000	0.000	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.886	-0.957	21.572	0.020	0.020	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.020	-0.008	22.180	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	LEU	0	0.022	0.008	17.333	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	MET	0	-0.012	-0.012	21.324	0.006	0.006	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.987	-0.976	23.457	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	GLN	0	0.006	-0.002	22.421	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	ILE	0	-0.044	-0.029	18.831	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	ASN	0	0.004	-0.008	22.898	0.007	0.007	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.010	0.021	26.367	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	GLY	0	-0.038	-0.023	28.386	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.004	0.004	28.254	0.001	0.001	0.000	0.000	0.000	0.000
224	A	227	VAL	0	-0.065	-0.030	30.347	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	SER	0	0.027	0.002	33.717	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.053	-0.015	36.231	0.002	0.002	0.000	0.000	0.000	0.000
227	A	230	ARG	1	1.001	1.002	34.721	-0.037	-0.037	0.000	0.000	0.000	0.000

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