FMO DATABASE

FMODB ID: YVN92

Calculation Name: 2I9D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I9D

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A336

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2666798.6915
FMO2-HF: Nuclear repulsion	2580866.12793
FMO2-HF: Total energy	-85932.56357
FMO2-MP2: Total energy	-86186.370944

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:MET)

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

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.
-12.238	-10.251	11.821	-7.437	-6.371	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.001

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	GLN	0	-0.060	-0.013	3.662	0.051	2.958	-0.004	-1.621	-1.282	0.004
4	A	4	ILE	0	0.017	-0.005	6.389	0.071	0.071	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.041	-0.002	9.320	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.861	-0.927	12.216	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.056	-0.049	15.217	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.868	-0.900	17.914	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.058	-0.035	17.945	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.040	0.003	16.160	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.916	-0.961	18.260	-0.429	-0.429	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.779	0.871	18.607	0.381	0.381	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.853	0.945	20.881	0.162	0.162	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.830	-0.936	21.664	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.039	-0.018	22.754	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.008	-0.008	18.674	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.014	-0.015	22.233	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.041	0.001	24.630	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.001	-0.019	24.241	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.885	0.958	20.220	0.111	0.111	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.054	0.022	24.844	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.024	-0.003	27.240	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.038	-0.014	27.520	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.089	0.032	27.065	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.021	0.016	23.419	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.001	0.011	22.357	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.014	24.141	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.008	-0.016	24.588	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.019	-0.005	25.076	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.000	-0.007	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.001	0.015	28.047	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.815	-0.887	29.445	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.019	0.027	26.133	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.800	-0.882	29.519	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.051	-0.028	28.854	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.013	0.005	30.280	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.047	0.014	31.166	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.028	-0.026	27.130	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.964	0.990	28.970	0.084	0.084	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.021	-0.014	31.702	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.884	0.936	26.164	0.158	0.158	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.013	0.027	28.850	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.952	0.974	30.325	0.065	0.065	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.056	-0.024	33.754	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.020	-0.005	29.994	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.007	0.011	31.478	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.004	0.012	26.332	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.038	0.009	26.103	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.019	-0.024	26.463	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.018	0.005	22.224	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.063	0.037	20.938	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.035	-0.024	21.547	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.007	-0.006	22.558	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.013	0.010	18.388	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.021	0.023	16.386	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.033	-0.015	17.618	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.019	0.002	17.737	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.002	0.015	12.057	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.805	0.906	13.644	0.322	0.322	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.020	-0.021	14.837	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.014	-0.004	13.607	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.011	-0.018	9.009	-0.399	-0.399	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.810	-0.890	11.548	-0.651	-0.651	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.044	-0.001	14.230	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.047	0.027	12.203	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.805	-0.932	12.694	-0.689	-0.689	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.060	-0.040	14.249	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.860	0.936	7.662	2.151	2.151	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.008	0.013	9.660	-0.225	-0.225	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.751	0.862	10.483	0.775	0.775	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.033	-0.011	12.753	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.710	-0.836	9.236	0.293	0.293	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.045	0.039	11.630	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.864	-0.913	12.796	0.388	0.388	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.035	-0.022	15.689	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.810	0.891	10.736	-0.552	-0.552	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.020	-0.003	13.109	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.005	0.000	8.175	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.011	0.000	8.119	0.079	0.079	0.000	0.000	0.000	0.000
80	A	80	TYR	0	0.029	0.010	4.873	-0.504	-0.504	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.867	-0.932	1.899	-17.391	-18.578	11.825	-5.771	-4.867	-0.059
82	A	82	THR	0	-0.084	-0.053	3.790	1.765	2.032	0.000	-0.045	-0.222	0.000
83	A	83	ILE	0	-0.042	0.001	5.459	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.745	-0.848	8.338	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.073	-0.039	10.347	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.055	0.041	14.106	0.058	0.058	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.020	-0.047	16.400	-0.035	-0.035	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.007	0.016	19.985	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.005	0.003	22.075	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.818	0.905	25.108	0.024	0.024	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.004	0.003	27.720	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.850	0.914	30.405	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.807	-0.909	34.000	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.054	-0.024	35.793	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.006	-0.002	33.266	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.794	0.912	30.463	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.047	0.014	25.227	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.007	-0.001	22.023	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.040	-0.026	19.289	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.004	0.000	18.822	0.036	0.036	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.798	0.868	7.840	-0.380	-0.380	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.056	-0.024	14.671	0.021	0.021	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.042	0.034	11.057	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.033	-0.009	9.625	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.038	0.017	10.770	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.009	-0.016	12.910	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.829	-0.892	14.404	-0.162	-0.162	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.038	-0.016	17.683	0.019	0.019	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.849	-0.924	19.699	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.065	-0.055	16.253	0.030	0.030	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.016	0.010	14.869	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.019	-0.010	17.306	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.072	-0.049	20.552	0.030	0.030	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.875	-0.952	15.692	0.112	0.112	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.007	-0.001	18.775	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.829	0.890	19.759	0.019	0.019	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.007	0.001	21.262	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.009	0.014	16.561	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.046	-0.042	21.062	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.887	-0.924	23.931	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.033	-0.007	23.107	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.065	-0.014	22.840	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.022	0.006	24.724	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.904	-0.956	27.691	0.038	0.038	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.852	-0.928	30.589	0.049	0.049	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.018	0.006	27.492	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.873	-0.939	25.261	0.103	0.103	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.023	-0.017	25.014	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.004	-0.013	22.811	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.015	0.032	21.575	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.041	0.021	17.771	0.023	0.023	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.827	-0.906	16.837	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.038	-0.031	17.237	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.959	-0.963	15.136	0.366	0.366	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.762	-0.875	11.577	0.469	0.469	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.076	-0.045	12.860	0.056	0.056	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.097	-0.045	15.099	0.036	0.036	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.934	-0.967	9.946	1.149	1.149	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.092	-0.036	10.686	0.207	0.207	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.793	-0.882	7.518	0.374	0.374	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.019	-0.041	9.114	-0.145	-0.145	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.041	0.011	7.096	-0.232	-0.232	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.018	-0.016	8.159	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.039	-0.023	11.099	-0.043	-0.043	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.038	0.037	14.471	0.039	0.039	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.014	-0.006	17.671	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.030	0.015	20.590	0.023	0.023	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.011	-0.007	24.016	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.023	0.002	26.629	0.011	0.011	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.022	0.007	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.855	-0.926	31.689	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.021	-0.009	33.382	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.045	-0.015	33.361	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.001	0.000	28.339	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.010	-0.016	33.537	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.021	-0.023	31.870	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.003	0.017	28.200	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.001	0.007	28.478	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.010	0.003	25.307	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.000	-0.006	25.432	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.050	-0.049	24.631	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.824	-0.887	20.391	0.067	0.067	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.858	0.917	18.609	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.914	0.952	24.416	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.021	0.013	19.937	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.017	-0.016	20.993	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.025	-0.035	19.739	0.045	0.045	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.011	0.017	14.991	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.015	-0.031	13.537	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.058	-0.031	14.509	0.042	0.042	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.013	0.031	17.360	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.012	-0.021	18.092	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.012	0.008	21.925	0.016	0.016	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.025	0.022	24.794	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.014	0.005	26.532	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.806	0.876	30.282	0.048	0.048	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.008	-0.010	31.707	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.058	-0.038	33.442	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.013	-0.006	36.713	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.879	0.921	36.602	0.093	0.093	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.927	-0.961	39.824	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.014	-0.008	41.962	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.803	0.881	35.640	0.107	0.107	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.045	-0.009	32.979	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.066	0.018	32.687	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.007	-0.007	26.731	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.025	0.023	29.956	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.028	-0.008	23.386	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.019	0.032	26.141	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	MET	0	-0.019	-0.010	19.970	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.027	0.020	22.094	0.016	0.016	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.003	0.014	18.884	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.102	0.054	18.876	0.012	0.012	0.000	0.000	0.000	0.000
194	A	194	HIS	1	0.894	0.937	20.464	0.175	0.175	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	-0.002	21.194	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.017	-0.006	15.745	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.018	0.024	16.907	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.812	-0.889	20.565	-0.225	-0.225	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.039	0.001	23.738	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.004	0.001	22.776	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.044	0.017	19.737	0.028	0.028	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.026	0.012	21.453	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.041	-0.016	23.291	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.009	0.003	21.594	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.030	0.007	17.638	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	TYR	0	0.018	-0.021	21.149	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.834	0.920	24.389	0.221	0.221	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.868	0.935	18.131	0.467	0.467	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.018	0.003	20.627	0.010	0.010	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.852	-0.929	22.753	-0.153	-0.153	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.858	-0.905	24.555	-0.215	-0.215	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.042	-0.019	18.952	0.022	0.022	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.013	0.008	24.276	0.022	0.022	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.901	0.985	26.948	0.216	0.216	0.000	0.000	0.000	0.000

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