FMO DATABASE

FMODB ID: 2NY4R

Calculation Name: 2EAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EAY

Chain ID: A

ChEMBL ID:

UniProt ID: O66837

Base Structure: X-ray

Registration Date: 2023-09-24

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2721246.336886
FMO2-HF: Nuclear repulsion	2635133.427146
FMO2-HF: Total energy	-86112.90974
FMO2-MP2: Total energy	-86369.550876

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: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.
-5.742	-0.576	3.981	-3.202	-5.945	-0.021

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 : -0.006 / q_NPA : -0.008

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	LYS	1	0.914	0.957	2.281	-2.651	0.514	2.772	-1.971	-3.967	-0.007
4	A	4	ASN	0	0.005	0.001	3.451	0.822	1.020	0.010	0.149	-0.357	0.000
5	A	5	LEU	0	0.016	0.019	6.840	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.006	0.019	9.486	0.140	0.140	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.026	-0.050	11.950	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.016	-0.007	15.249	0.052	0.052	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.967	0.983	18.904	0.273	0.273	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.969	-0.989	21.723	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.001	0.006	20.767	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.786	-0.864	23.796	-0.198	-0.198	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.007	-0.032	22.523	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.031	-0.005	16.961	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.046	0.032	17.116	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.955	-0.979	19.290	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.891	0.916	19.821	0.208	0.208	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.044	0.008	14.082	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.885	0.938	18.151	0.130	0.130	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.939	-0.934	21.076	-0.149	-0.149	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.004	-0.014	18.634	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.089	-0.054	16.613	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.040	0.034	12.499	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.026	0.009	10.664	0.059	0.059	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.048	0.006	7.938	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.019	-0.012	5.575	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.007	0.001	6.349	-0.947	-0.947	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.028	-0.005	8.753	0.256	0.256	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.023	-0.005	10.431	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.002	-0.015	11.978	0.053	0.053	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.024	0.006	14.939	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.824	-0.867	18.525	-0.419	-0.419	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.944	0.967	20.368	0.227	0.227	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.045	0.026	20.674	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.062	-0.032	24.491	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	1.000	1.006	27.226	0.129	0.129	0.000	0.000	0.000	0.000
37	A	49	GLU	-1	-0.933	-0.983	24.480	-0.243	-0.243	0.000	0.000	0.000	0.000
38	A	50	GLY	0	0.042	0.019	23.108	0.014	0.014	0.000	0.000	0.000	0.000
39	A	51	GLY	0	0.025	0.029	22.062	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.015	-0.007	14.178	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	53	TYR	0	-0.009	0.001	17.532	0.036	0.036	0.000	0.000	0.000	0.000
42	A	54	PHE	0	0.039	0.009	10.449	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	55	SER	0	0.024	0.004	13.820	0.075	0.075	0.000	0.000	0.000	0.000
44	A	56	PHE	0	-0.013	-0.017	9.332	-0.162	-0.162	0.000	0.000	0.000	0.000
45	A	57	LEU	0	-0.020	0.004	11.033	0.118	0.118	0.000	0.000	0.000	0.000
46	A	58	LEU	0	-0.004	0.001	8.933	0.096	0.096	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.043	0.012	11.525	-0.160	-0.160	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.018	-0.010	13.287	0.045	0.045	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.952	0.972	16.384	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.939	-0.956	11.600	0.788	0.788	0.000	0.000	0.000	0.000
51	A	63	PHE	0	-0.057	-0.038	10.273	0.047	0.047	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.888	-0.941	16.222	0.167	0.167	0.000	0.000	0.000	0.000
53	A	65	ASN	0	-0.027	0.009	19.264	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	66	LEU	0	0.010	-0.022	18.233	0.019	0.019	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.003	0.015	20.271	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	68	GLN	0	-0.023	-0.029	18.901	0.018	0.018	0.000	0.000	0.000	0.000
57	A	69	LEU	0	0.002	0.011	12.881	0.011	0.011	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.021	-0.001	15.418	0.010	0.010	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.037	0.039	17.198	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.004	0.006	12.569	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.036	-0.015	11.035	0.008	0.008	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.076	0.032	13.572	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.013	0.001	15.451	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.002	-0.002	10.643	0.024	0.024	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.011	0.010	12.736	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.030	-0.024	14.293	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.877	-0.950	13.698	0.164	0.164	0.000	0.000	0.000	0.000
68	A	80	ALA	0	-0.001	0.002	11.907	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	81	LEU	0	0.012	-0.006	13.951	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.898	-0.922	17.228	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.940	-0.967	14.047	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	84	ILE	0	-0.084	-0.030	13.879	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.064	-0.066	17.665	0.010	0.010	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.940	-0.964	20.736	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.053	-0.016	22.433	0.016	0.016	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.002	0.013	22.034	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.013	-0.029	20.681	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.025	-0.025	22.597	0.013	0.013	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.054	-0.029	18.832	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	92	LYS	1	0.930	0.992	22.749	0.025	0.025	0.000	0.000	0.000	0.000
81	A	93	TRP	0	-0.030	0.005	24.040	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.010	-0.031	23.544	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.040	-0.049	20.323	0.008	0.008	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.791	-0.876	20.407	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	97	VAL	0	-0.027	-0.017	17.878	0.018	0.018	0.000	0.000	0.000	0.000
86	A	98	TYR	0	0.033	-0.007	21.240	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	99	PHE	0	0.046	0.042	24.188	0.005	0.005	0.000	0.000	0.000	0.000
88	A	100	GLN	0	-0.006	-0.009	26.273	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.841	-0.940	29.045	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	102	LYS	1	0.812	0.926	29.045	0.062	0.062	0.000	0.000	0.000	0.000
91	A	103	LYS	1	0.908	0.965	23.036	0.084	0.084	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.008	-0.005	20.855	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	105	SER	0	-0.054	-0.049	17.938	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	106	GLY	0	-0.023	-0.006	19.713	0.026	0.026	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.025	-0.005	15.835	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.017	0.018	17.569	0.021	0.021	0.000	0.000	0.000	0.000
97	A	109	CYS	0	-0.042	-0.012	16.688	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.842	-0.917	18.176	-0.079	-0.079	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.008	0.006	19.150	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	SER	0	-0.005	-0.008	20.717	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.922	0.948	21.745	0.048	0.048	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.895	-0.943	19.563	0.056	0.056	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.869	0.945	17.192	0.153	0.153	0.000	0.000	0.000	0.000
104	A	116	LEU	0	0.008	0.027	14.578	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	117	ILE	0	-0.025	-0.030	14.637	0.008	0.008	0.000	0.000	0.000	0.000
106	A	118	VAL	0	0.012	0.009	12.330	0.028	0.028	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.044	0.021	14.066	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	120	ILE	0	-0.031	-0.018	12.184	0.051	0.051	0.000	0.000	0.000	0.000
109	A	121	GLY	0	0.006	0.007	16.012	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.014	0.003	14.728	0.030	0.030	0.000	0.000	0.000	0.000
111	A	123	ASN	0	-0.037	-0.015	19.123	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.001	-0.001	18.326	0.009	0.009	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.029	-0.003	21.033	0.028	0.028	0.000	0.000	0.000	0.000
114	A	126	GLN	0	-0.001	0.000	24.210	0.001	0.001	0.000	0.000	0.000	0.000
115	A	127	ARG	1	0.781	0.855	26.796	0.166	0.166	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.912	-0.946	30.395	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	129	ILE	0	-0.034	-0.003	29.900	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	130	PRO	0	-0.044	-0.035	32.308	0.006	0.006	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.830	-0.932	35.282	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-1.001	-0.990	36.514	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	133	ILE	0	-0.053	-0.031	30.404	0.001	0.001	0.000	0.000	0.000	0.000
122	A	134	LYN	0	0.125	0.080	32.738	0.000	0.000	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.926	-0.969	33.717	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	136	ARG	1	0.965	0.989	30.768	0.065	0.065	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.058	-0.036	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	138	THR	0	0.061	0.027	26.268	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.006	-0.014	24.759	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	140	LEU	0	0.050	0.021	19.379	0.008	0.008	0.000	0.000	0.000	0.000
129	A	141	TYR	0	-0.005	0.019	24.078	0.010	0.010	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.952	-0.966	26.451	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.062	-0.013	24.807	0.008	0.008	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.031	-0.038	24.246	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	GLY	0	0.016	0.012	27.537	0.005	0.005	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.883	0.941	24.330	0.142	0.142	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.793	-0.860	23.660	-0.194	-0.194	0.000	0.000	0.000	0.000
136	A	148	TRP	0	-0.026	-0.031	18.956	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.822	-0.914	15.462	-0.513	-0.513	0.000	0.000	0.000	0.000
138	A	150	ARG	1	0.857	0.880	15.994	0.352	0.352	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.969	0.995	10.099	0.960	0.960	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.923	-0.964	11.196	-0.894	-0.894	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.001	0.001	11.796	-0.032	-0.032	0.000	0.000	0.000	0.000
142	A	154	LEU	0	-0.012	-0.006	9.621	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.023	-0.016	6.052	-0.195	-0.195	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.894	0.972	7.520	0.063	0.063	0.000	0.000	0.000	0.000
145	A	157	VAL	0	0.037	0.005	9.436	0.122	0.122	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.041	-0.022	5.700	0.123	0.123	0.000	0.000	0.000	0.000
147	A	159	LYN	0	0.013	0.008	4.739	0.059	0.218	-0.001	-0.008	-0.150	0.000
148	A	160	ARG	1	0.921	0.977	5.802	0.311	0.311	0.000	0.000	0.000	0.000
149	A	161	ILE	0	-0.004	0.000	6.772	0.240	0.240	0.000	0.000	0.000	0.000
150	A	162	SER	0	-0.062	-0.044	2.540	-1.736	-0.137	1.201	-1.356	-1.443	-0.014
151	A	163	GLU	-1	-0.965	-0.969	4.540	1.031	1.076	-0.001	-0.016	-0.028	0.000
152	A	164	ASN	0	-0.033	-0.047	7.175	0.057	0.057	0.000	0.000	0.000	0.000
153	A	165	LEU	0	0.007	-0.002	7.366	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.837	0.936	5.683	-1.088	-1.088	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.962	0.984	8.333	-0.580	-0.580	0.000	0.000	0.000	0.000
156	A	168	PHE	0	-0.090	-0.043	11.603	-0.117	-0.117	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.913	0.964	7.325	-1.769	-1.769	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.897	-0.936	10.830	0.738	0.738	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.904	0.963	13.780	-0.431	-0.431	0.000	0.000	0.000	0.000
160	A	172	SER	0	0.058	0.020	16.660	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.090	0.034	17.930	0.010	0.010	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.891	0.963	19.253	-0.185	-0.185	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.916	-0.953	16.995	0.273	0.273	0.000	0.000	0.000	0.000
164	A	176	PHE	0	-0.038	-0.037	13.048	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.820	0.919	18.709	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	178	GLY	0	0.060	0.030	22.163	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.974	0.980	16.848	-0.223	-0.223	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.008	0.006	18.167	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.785	-0.903	21.614	0.082	0.082	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.081	-0.035	23.669	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.958	0.976	18.553	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	184	MET	0	-0.040	0.003	24.380	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.010	0.018	26.132	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	186	TYR	0	-0.046	-0.041	28.581	0.003	0.003	0.000	0.000	0.000	0.000
175	A	187	LEU	0	0.008	0.025	28.918	0.003	0.003	0.000	0.000	0.000	0.000
176	A	188	GLY	0	-0.057	-0.041	31.424	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.938	-0.971	34.505	0.006	0.006	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.908	-0.955	36.350	0.022	0.022	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.033	-0.024	33.884	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.919	0.950	36.952	0.008	0.008	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.020	-0.014	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	LEU	0	-0.037	-0.008	33.880	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.026	0.019	36.576	0.000	0.000	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.932	-0.975	36.527	0.007	0.007	0.000	0.000	0.000	0.000
185	A	197	GLY	0	-0.020	-0.019	40.155	0.002	0.002	0.000	0.000	0.000	0.000
186	A	198	LYS	1	0.913	0.965	41.857	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	199	ILE	0	-0.040	-0.024	36.938	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	THR	0	0.038	0.004	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.034	0.010	39.278	0.002	0.002	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.983	1.028	36.606	-0.035	-0.035	0.000	0.000	0.000	0.000
191	A	203	LEU	0	0.000	0.013	29.767	0.005	0.005	0.000	0.000	0.000	0.000
192	A	204	VAL	0	-0.043	-0.031	33.370	0.000	0.000	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.052	0.032	29.305	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.037	-0.016	23.746	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.044	-0.045	27.890	0.007	0.007	0.000	0.000	0.000	0.000
196	A	208	GLU	-1	-0.904	-0.976	26.063	0.149	0.149	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.871	0.936	24.606	-0.078	-0.078	0.000	0.000	0.000	0.000
198	A	210	GLY	0	0.043	0.013	23.584	0.006	0.006	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.030	0.025	24.482	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	212	ALA	0	0.017	0.027	27.777	0.004	0.004	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.037	-0.020	29.517	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	214	ILE	0	0.030	0.023	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.014	-0.013	35.758	0.002	0.002	0.000	0.000	0.000	0.000
204	A	216	THR	0	-0.067	-0.057	38.887	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	217	GLU	-1	-0.894	-0.966	41.635	0.021	0.021	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.956	-0.961	44.552	0.027	0.027	0.000	0.000	0.000	0.000
207	A	219	GLY	0	-0.001	0.012	42.397	0.002	0.002	0.000	0.000	0.000	0.000
208	A	220	ILE	0	-0.031	-0.016	35.713	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.900	0.968	37.186	-0.027	-0.027	0.000	0.000	0.000	0.000
210	A	222	GLU	-1	-0.793	-0.885	30.087	0.084	0.084	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.037	-0.011	31.212	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.003	-0.027	28.409	0.007	0.007	0.000	0.000	0.000	0.000
213	A	225	SER	0	-0.043	-0.017	28.086	0.001	0.001	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.066	0.034	29.210	0.000	0.000	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.918	-0.954	29.342	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	228	PHE	0	0.015	-0.001	30.182	0.001	0.001	0.000	0.000	0.000	0.000
217	A	229	SER	0	-0.014	-0.017	32.211	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	230	LEU	0	0.114	0.051	34.696	0.004	0.004	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.893	0.964	37.064	-0.009	-0.009	0.000	0.000	0.000	0.000

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