FMO DATABASE

FMODB ID: 858ZY

Calculation Name: 5CDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CDD

Chain ID: A

ChEMBL ID:

UniProt ID: D1FK67

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2237437.22148
FMO2-HF: Nuclear repulsion	2153475.052819
FMO2-HF: Total energy	-83962.168661
FMO2-MP2: Total energy	-84206.599494

3D Structure Molmil

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.
-2.582	1.824	0.177	-1.642	-2.942	-0.002

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 : -0.003 / q_NPA : -0.007

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	ILE	0	0.022	0.001	2.924	-2.881	0.095	0.145	-1.216	-1.905	0.000
4	A	4	GLY	0	-0.004	0.005	4.839	0.192	0.321	-0.001	-0.009	-0.119	0.000
5	A	5	ASN	0	-0.038	-0.004	8.430	0.227	0.227	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.993	1.001	8.923	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.013	-0.001	8.842	0.139	0.139	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.026	-0.015	10.164	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.892	-0.945	13.070	0.210	0.210	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.057	-0.017	16.088	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.002	-0.003	14.244	0.063	0.063	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.016	0.008	17.357	-0.047	-0.047	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.022	-0.012	18.982	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.037	-0.020	20.634	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.009	-0.013	23.523	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.881	-0.917	25.408	0.151	0.151	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.074	-0.054	23.065	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.015	-0.022	24.020	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.839	-0.887	22.832	0.125	0.125	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.036	-0.041	19.706	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.940	-0.980	18.603	0.136	0.136	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.017	0.009	21.334	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.037	0.020	24.729	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.009	0.004	19.265	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.022	-0.013	23.297	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.884	-0.955	24.948	0.072	0.072	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.022	-0.010	25.501	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.015	-0.010	22.380	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.020	-0.002	26.653	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.873	0.939	29.837	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.015	-0.001	29.697	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.118	-0.033	25.028	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.012	0.009	28.273	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.968	-0.981	24.577	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.019	-0.014	18.731	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.000	0.008	17.856	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.041	0.031	15.379	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.005	0.000	13.497	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.096	0.039	11.523	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.929	0.959	13.227	0.232	0.232	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.007	-0.014	16.608	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.036	0.016	17.319	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.060	-0.026	15.943	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.822	0.927	20.102	0.119	0.119	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.018	0.002	23.212	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.019	0.009	24.467	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.907	0.954	23.956	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.009	0.001	26.890	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.011	-0.010	25.354	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.002	-0.014	27.832	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.867	-0.933	31.319	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.062	-0.048	34.432	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.019	0.020	34.056	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.006	36.160	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.016	0.010	36.796	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.004	0.006	40.599	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.009	-0.004	43.490	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.020	-0.026	45.714	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.033	0.021	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.853	0.936	39.718	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.062	0.022	34.973	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.016	0.021	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.018	0.009	28.236	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.030	0.017	27.052	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.864	-0.929	28.477	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.067	-0.027	29.155	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.068	-0.051	24.228	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.014	0.000	24.458	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.006	0.014	24.202	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.007	-0.011	24.528	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.857	-0.926	20.368	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.008	0.030	19.644	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.026	-0.010	20.486	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.054	0.032	19.527	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.888	0.952	20.235	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.775	-0.875	21.772	-0.061	-0.061	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.073	0.010	19.129	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.040	-0.015	17.838	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.013	-0.003	17.492	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.003	0.019	15.545	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.001	-0.017	13.391	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.085	-0.050	12.458	-0.066	-0.066	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.012	-0.027	12.449	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	0.016	8.286	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.053	-0.016	7.285	-0.275	-0.275	0.000	0.000	0.000	0.000
86	A	86	ARG	1	1.022	1.025	8.994	0.601	0.601	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.022	-0.007	10.538	0.079	0.079	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.007	-0.012	12.937	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.935	0.963	15.689	0.222	0.222	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.051	0.035	18.375	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.040	0.019	21.643	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.882	0.942	20.019	0.147	0.147	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.889	0.956	25.394	0.082	0.082	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.014	0.001	26.370	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.811	0.881	30.287	0.044	0.044	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.011	-0.002	32.777	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.025	0.009	33.295	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.042	0.003	37.984	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.073	-0.057	39.774	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.007	0.004	42.609	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.005	-0.001	45.160	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	0.011	47.293	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.973	0.989	50.636	0.015	0.015	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.069	0.030	53.948	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.067	-0.024	56.379	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.015	-0.021	51.628	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.041	0.024	51.439	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.056	-0.015	46.474	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.018	0.000	45.245	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.008	0.000	39.543	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.910	0.958	41.426	0.041	0.041	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.001	0.006	35.879	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.026	-0.006	36.787	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.033	0.009	31.595	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.038	-0.009	32.193	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.019	0.025	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.889	0.918	23.644	0.144	0.144	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.039	-0.038	24.801	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.014	0.022	29.103	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.039	0.025	32.696	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.009	-0.016	35.555	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.975	-0.990	38.050	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.856	-0.923	35.085	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.046	-0.031	36.293	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.030	-0.009	38.881	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.028	-0.034	39.951	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.897	-0.930	41.292	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.025	-0.013	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.028	-0.030	36.227	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.023	-0.011	38.407	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.021	0.026	37.560	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.023	-0.034	40.131	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.049	-0.006	40.751	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.079	0.025	43.680	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.031	0.013	43.452	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.012	-0.019	45.415	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.020	-0.008	47.438	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.027	-0.021	41.203	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.009	0.002	42.203	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.022	0.024	36.718	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.024	0.036	36.345	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.820	-0.901	34.544	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.004	0.001	32.688	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.850	-0.950	28.767	-0.089	-0.089	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.030	-0.006	27.953	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.039	0.016	27.461	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.001	-0.011	21.051	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.001	0.007	25.852	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.024	-0.015	22.840	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.031	0.028	25.819	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.025	0.003	20.842	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.938	0.967	18.168	0.267	0.267	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.899	0.945	13.177	0.432	0.432	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.047	0.043	17.447	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.019	-0.017	14.863	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.003	-0.018	12.541	0.044	0.044	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.002	0.008	15.839	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.040	-0.016	18.529	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.025	0.015	19.248	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.011	-0.013	21.743	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.872	-0.964	22.058	-0.167	-0.167	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.908	0.973	23.936	0.105	0.105	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.011	0.006	27.719	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.038	0.013	23.116	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.762	-0.874	23.816	-0.163	-0.163	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.006	0.009	26.187	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.022	-0.013	27.046	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.018	-0.008	29.020	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.023	-0.002	31.654	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.027	-0.034	34.873	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.009	0.015	36.922	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.062	0.039	40.708	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.018	0.007	43.647	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.013	0.008	46.472	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.039	-0.027	44.672	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.043	-0.024	40.747	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.108	0.059	40.145	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.021	0.018	37.163	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.055	0.057	33.713	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.002	0.006	30.231	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.017	0.013	29.166	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.741	0.851	21.872	0.088	0.088	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.019	0.002	23.652	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.036	0.018	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.003	-0.008	23.122	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.901	-0.973	23.502	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.921	-0.946	22.035	-0.141	-0.141	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.129	-0.042	17.945	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.018	-0.012	14.328	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.022	0.019	11.897	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.007	-0.015	10.241	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.034	-0.037	5.671	0.179	0.179	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.006	0.006	4.128	-0.514	-0.046	0.006	-0.077	-0.398	0.000
194	A	194	ILE	0	-0.050	-0.021	3.434	-1.307	-0.589	0.028	-0.332	-0.414	-0.002
195	A	195	GLY	0	-0.001	0.005	4.858	-0.149	-0.034	-0.001	-0.008	-0.106	0.000
196	A	196	PRO	0	0.000	-0.004	6.051	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.013	0.019	9.245	0.059	0.059	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.011	-0.014	12.549	0.041	0.041	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.004	-0.002	15.057	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.001	0.006	17.434	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.011	0.008	21.196	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.950	-0.979	23.526	0.070	0.070	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.024	-0.016	27.247	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.956	0.974	29.507	-0.079	-0.079	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.023	0.024	33.104	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.067	-0.058	34.566	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.094	-0.049	37.339	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.156	0.103	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000

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