FMO DATABASE

FMODB ID: 37Q4L

Calculation Name: 3IEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IEG

Chain ID: A

ChEMBL ID:

UniProt ID: Q91YW3

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	357
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5045998.165612
FMO2-HF: Nuclear repulsion	4901188.192151
FMO2-HF: Total energy	-144809.973462
FMO2-MP2: Total energy	-145230.562887

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:35:ALA)

Summations of interaction energy for fragment #1(A:35:ALA)

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.
-0.985	2.078	0.083	-1.312	-1.836	0.004

Interaction energy analysis for fragmet #1(A:35:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.010

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	37	VAL	0	0.009	0.015	3.262	-1.478	0.452	0.030	-0.893	-1.068	0.004
4	A	38	GLU	-1	-0.859	-0.935	3.369	-0.632	0.165	0.054	-0.254	-0.598	0.000
5	A	39	LYS	1	0.900	0.956	4.141	0.170	0.506	-0.001	-0.165	-0.170	0.000
6	A	40	HIS	1	0.887	0.927	6.092	0.108	0.108	0.000	0.000	0.000	0.000
7	A	41	LEU	0	0.039	0.034	7.144	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	42	GLU	-1	-0.774	-0.863	8.441	0.034	0.034	0.000	0.000	0.000	0.000
9	A	43	LEU	0	-0.044	-0.031	10.122	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	44	GLY	0	0.064	0.028	11.940	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	45	LYS	1	0.841	0.908	13.034	-0.162	-0.162	0.000	0.000	0.000	0.000
12	A	46	LYS	1	0.838	0.902	12.752	0.000	0.000	0.000	0.000	0.000	0.000
13	A	47	LEU	0	0.005	0.005	15.300	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	48	LEU	0	0.003	0.003	17.574	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	49	ALA	0	-0.036	-0.017	18.906	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	50	ALA	0	-0.027	-0.005	20.457	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	51	GLY	0	0.029	0.020	22.388	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	52	GLN	0	-0.052	-0.030	20.688	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	53	LEU	0	0.008	-0.014	20.538	0.009	0.009	0.000	0.000	0.000	0.000
20	A	54	ALA	0	0.007	0.002	20.893	0.015	0.015	0.000	0.000	0.000	0.000
21	A	55	ASP	-1	-0.821	-0.904	18.338	0.020	0.020	0.000	0.000	0.000	0.000
22	A	56	ALA	0	-0.005	-0.008	16.346	0.007	0.007	0.000	0.000	0.000	0.000
23	A	57	LEU	0	-0.017	-0.002	15.992	0.037	0.037	0.000	0.000	0.000	0.000
24	A	58	SER	0	-0.028	-0.008	16.685	0.028	0.028	0.000	0.000	0.000	0.000
25	A	59	GLN	0	0.004	0.004	11.735	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	60	PHE	0	0.009	-0.014	11.844	0.078	0.078	0.000	0.000	0.000	0.000
27	A	61	HIS	0	0.055	0.039	13.145	0.099	0.099	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.018	0.018	10.714	0.046	0.046	0.000	0.000	0.000	0.000
29	A	63	ALA	0	-0.067	-0.028	8.343	0.080	0.080	0.000	0.000	0.000	0.000
30	A	64	VAL	0	-0.003	-0.005	8.993	0.219	0.219	0.000	0.000	0.000	0.000
31	A	65	ASP	-1	-0.920	-0.967	11.519	0.278	0.278	0.000	0.000	0.000	0.000
32	A	66	GLY	0	-0.059	-0.022	7.486	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	67	ASP	-1	-0.889	-0.953	6.867	1.807	1.807	0.000	0.000	0.000	0.000
34	A	68	PRO	0	0.051	0.027	8.842	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	69	ASP	-1	-0.812	-0.880	11.903	0.270	0.270	0.000	0.000	0.000	0.000
36	A	70	ASN	0	-0.029	-0.025	8.000	-0.322	-0.322	0.000	0.000	0.000	0.000
37	A	71	TYR	0	0.042	0.009	11.500	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	72	ILE	0	0.005	-0.001	9.860	-0.096	-0.096	0.000	0.000	0.000	0.000
39	A	73	ALA	0	0.005	0.010	10.474	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	74	TYR	0	-0.025	-0.039	12.547	-0.119	-0.119	0.000	0.000	0.000	0.000
41	A	75	TYR	0	0.016	0.005	16.015	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	76	ARG	1	0.915	0.968	13.052	-0.420	-0.420	0.000	0.000	0.000	0.000
43	A	77	ARG	1	0.838	0.888	16.115	-0.318	-0.318	0.000	0.000	0.000	0.000
44	A	78	ALA	0	0.043	0.024	17.709	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	79	THR	0	-0.059	-0.040	18.942	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	80	VAL	0	-0.005	0.001	18.463	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	81	PHE	0	-0.015	-0.019	21.044	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	82	LEU	0	0.004	-0.010	23.852	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	83	ALA	0	-0.008	0.011	23.812	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	84	MET	0	-0.016	0.017	22.741	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	85	GLY	0	0.041	0.026	27.110	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.819	0.902	26.269	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	87	SER	0	0.053	0.018	27.239	0.010	0.010	0.000	0.000	0.000	0.000
54	A	88	LYS	1	0.893	0.933	28.255	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	89	ALA	0	-0.019	-0.001	24.596	0.000	0.000	0.000	0.000	0.000	0.000
56	A	90	ALA	0	0.015	0.003	23.488	0.015	0.015	0.000	0.000	0.000	0.000
57	A	91	LEU	0	0.023	0.021	23.874	0.016	0.016	0.000	0.000	0.000	0.000
58	A	92	PRO	0	0.032	0.021	23.511	0.008	0.008	0.000	0.000	0.000	0.000
59	A	93	ASP	-1	-0.720	-0.820	19.504	0.265	0.265	0.000	0.000	0.000	0.000
60	A	94	LEU	0	-0.011	-0.013	20.654	0.024	0.024	0.000	0.000	0.000	0.000
61	A	95	THR	0	-0.058	-0.045	22.862	0.000	0.000	0.000	0.000	0.000	0.000
62	A	96	LYS	1	0.857	0.941	16.870	-0.324	-0.324	0.000	0.000	0.000	0.000
63	A	97	VAL	0	-0.028	-0.020	17.971	0.023	0.023	0.000	0.000	0.000	0.000
64	A	98	ILE	0	-0.026	-0.014	19.667	0.005	0.005	0.000	0.000	0.000	0.000
65	A	99	ALA	0	-0.036	-0.021	21.914	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	100	LEU	0	-0.063	-0.014	15.741	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	101	LYS	1	0.808	0.899	17.363	-0.257	-0.257	0.000	0.000	0.000	0.000
68	A	102	MET	0	0.035	0.035	20.352	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	103	ASP	-1	-0.809	-0.890	22.104	0.204	0.204	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.001	-0.008	18.277	0.001	0.001	0.000	0.000	0.000	0.000
71	A	105	THR	0	0.000	-0.034	22.715	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	106	ALA	0	0.051	0.035	22.523	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	107	ALA	0	-0.022	-0.022	21.698	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	108	ARG	1	0.829	0.933	23.823	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	109	LEU	0	0.020	0.022	27.054	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	110	GLN	0	0.009	-0.001	25.391	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	111	ARG	1	0.819	0.877	26.896	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	112	GLY	0	0.076	0.037	28.624	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	113	HIS	0	-0.014	-0.011	30.394	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.088	-0.041	27.762	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	115	LEU	0	-0.049	-0.017	31.543	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	116	LEU	0	0.058	0.026	34.217	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	117	LYS	1	0.982	0.996	34.437	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	118	GLN	0	-0.047	-0.019	32.407	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	119	GLY	0	0.050	0.030	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	120	LYS	1	0.830	0.937	34.880	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	121	LEU	0	-0.002	0.002	37.510	0.005	0.005	0.000	0.000	0.000	0.000
88	A	122	ASP	-1	-0.792	-0.885	39.015	0.062	0.062	0.000	0.000	0.000	0.000
89	A	123	GLU	-1	-0.918	-0.974	34.325	0.086	0.086	0.000	0.000	0.000	0.000
90	A	124	ALA	0	-0.009	-0.011	34.427	0.007	0.007	0.000	0.000	0.000	0.000
91	A	125	GLU	-1	-0.841	-0.910	35.340	0.063	0.063	0.000	0.000	0.000	0.000
92	A	126	ASP	-1	-0.848	-0.903	33.790	0.094	0.094	0.000	0.000	0.000	0.000
93	A	127	ASP	-1	-0.764	-0.873	30.173	0.128	0.128	0.000	0.000	0.000	0.000
94	A	128	PHE	0	0.014	-0.008	32.262	0.005	0.005	0.000	0.000	0.000	0.000
95	A	129	LYS	1	0.894	0.931	34.239	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	130	LYS	1	0.760	0.865	31.012	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	131	VAL	0	-0.020	-0.003	29.135	0.005	0.005	0.000	0.000	0.000	0.000
98	A	132	LEU	0	-0.010	0.003	30.948	0.003	0.003	0.000	0.000	0.000	0.000
99	A	133	LYS	1	0.874	0.940	32.482	-0.080	-0.080	0.000	0.000	0.000	0.000
100	A	134	SER	0	-0.048	-0.021	27.211	0.002	0.002	0.000	0.000	0.000	0.000
101	A	135	ASN	0	-0.058	-0.033	27.663	0.010	0.010	0.000	0.000	0.000	0.000
102	A	136	PRO	0	0.039	0.048	27.841	0.008	0.008	0.000	0.000	0.000	0.000
103	A	137	SER	0	-0.029	-0.058	27.394	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.803	-0.899	29.314	0.066	0.066	0.000	0.000	0.000	0.000
105	A	139	GLN	0	-0.041	-0.025	30.009	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	140	GLU	-1	-0.778	-0.854	26.251	0.137	0.137	0.000	0.000	0.000	0.000
107	A	141	GLU	-1	-0.923	-0.961	30.672	0.074	0.074	0.000	0.000	0.000	0.000
108	A	142	LYS	1	0.849	0.907	33.739	-0.073	-0.073	0.000	0.000	0.000	0.000
109	A	143	GLU	-1	-0.873	-0.921	31.055	0.092	0.092	0.000	0.000	0.000	0.000
110	A	144	ALA	0	-0.001	-0.009	33.124	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	145	GLU	-1	-0.872	-0.944	34.926	0.061	0.061	0.000	0.000	0.000	0.000
112	A	146	SER	0	-0.085	-0.034	37.841	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	147	GLN	0	-0.030	-0.030	34.749	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	148	LEU	0	-0.007	0.002	37.548	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	149	VAL	0	-0.001	0.005	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	150	LYS	1	0.938	0.970	38.991	-0.062	-0.062	0.000	0.000	0.000	0.000
117	A	151	ALA	0	-0.019	-0.015	39.895	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.919	-0.946	42.035	0.046	0.046	0.000	0.000	0.000	0.000
119	A	153	GLU	-1	-0.926	-0.965	45.256	0.042	0.042	0.000	0.000	0.000	0.000
120	A	154	MET	0	-0.058	-0.023	42.747	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	155	GLN	0	-0.006	-0.022	43.152	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	156	ARG	1	0.917	0.957	46.259	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	157	LEU	0	-0.016	-0.019	48.541	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	158	ARG	1	0.869	0.907	43.944	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	159	SER	0	-0.023	-0.018	48.873	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	160	GLN	0	0.023	0.017	51.420	0.000	0.000	0.000	0.000	0.000	0.000
127	A	161	ALA	0	-0.007	-0.003	51.138	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	162	LEU	0	-0.035	-0.014	49.278	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	163	ASP	-1	-0.938	-0.960	53.609	0.028	0.028	0.000	0.000	0.000	0.000
130	A	164	ALA	0	0.013	0.009	56.789	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	165	PHE	0	-0.058	-0.033	55.397	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	166	ASP	-1	-0.926	-0.970	56.270	0.030	0.030	0.000	0.000	0.000	0.000
133	A	167	GLY	0	-0.062	-0.028	58.792	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	168	ALA	0	-0.063	-0.037	60.856	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	169	ASP	-1	-0.811	-0.869	61.641	0.023	0.023	0.000	0.000	0.000	0.000
136	A	170	TYR	0	0.047	-0.013	58.249	0.001	0.001	0.000	0.000	0.000	0.000
137	A	171	THR	0	0.009	0.009	58.735	0.001	0.001	0.000	0.000	0.000	0.000
138	A	172	ALA	0	0.000	0.006	59.226	0.001	0.001	0.000	0.000	0.000	0.000
139	A	173	ALA	0	0.010	0.003	55.729	0.001	0.001	0.000	0.000	0.000	0.000
140	A	174	ILE	0	-0.012	-0.021	54.481	0.002	0.002	0.000	0.000	0.000	0.000
141	A	175	THR	0	-0.047	-0.010	54.094	0.001	0.001	0.000	0.000	0.000	0.000
142	A	176	PHE	0	-0.004	-0.022	52.782	0.001	0.001	0.000	0.000	0.000	0.000
143	A	177	LEU	0	0.017	-0.003	49.822	0.002	0.002	0.000	0.000	0.000	0.000
144	A	178	ASP	-1	-0.850	-0.918	49.237	0.033	0.033	0.000	0.000	0.000	0.000
145	A	179	LYS	1	0.856	0.926	48.919	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	180	ILE	0	0.028	0.025	45.294	0.002	0.002	0.000	0.000	0.000	0.000
147	A	181	LEU	0	-0.033	-0.018	44.843	0.003	0.003	0.000	0.000	0.000	0.000
148	A	182	GLU	-1	-0.951	-0.964	44.302	0.039	0.039	0.000	0.000	0.000	0.000
149	A	183	VAL	0	-0.059	-0.026	40.902	0.002	0.002	0.000	0.000	0.000	0.000
150	A	184	CYS	0	-0.070	-0.025	40.272	0.004	0.004	0.000	0.000	0.000	0.000
151	A	185	VAL	0	0.002	-0.002	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	186	TRP	0	-0.073	-0.065	32.918	0.003	0.003	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.757	-0.856	39.341	0.053	0.053	0.000	0.000	0.000	0.000
154	A	188	ALA	0	0.002	-0.013	41.186	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	189	GLU	-1	-0.798	-0.887	42.283	0.047	0.047	0.000	0.000	0.000	0.000
156	A	190	LEU	0	0.022	0.009	45.189	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	191	ARG	1	0.820	0.909	44.914	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	192	GLU	-1	-0.889	-0.951	45.515	0.038	0.038	0.000	0.000	0.000	0.000
159	A	193	LEU	0	0.018	0.024	49.004	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	194	ARG	1	0.848	0.908	49.637	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	195	ALA	0	-0.018	-0.012	51.421	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	196	GLU	-1	-0.831	-0.913	53.126	0.025	0.025	0.000	0.000	0.000	0.000
163	A	197	CYS	0	-0.024	0.000	54.715	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	198	PHE	0	0.021	0.002	53.593	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	199	ILE	0	-0.085	-0.043	56.943	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	200	LYS	1	0.825	0.931	58.640	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	201	GLU	-1	-0.879	-0.949	60.720	0.022	0.022	0.000	0.000	0.000	0.000
168	A	202	GLY	0	-0.003	0.016	62.522	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	203	GLU	-1	-0.822	-0.891	59.843	0.021	0.021	0.000	0.000	0.000	0.000
170	A	204	PRO	0	0.055	0.016	58.603	0.001	0.001	0.000	0.000	0.000	0.000
171	A	205	ARG	1	0.892	0.905	57.125	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	206	LYS	1	0.825	0.912	55.310	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	207	ALA	0	0.022	0.020	53.664	0.001	0.001	0.000	0.000	0.000	0.000
174	A	208	ILE	0	-0.019	-0.012	52.527	0.002	0.002	0.000	0.000	0.000	0.000
175	A	209	SER	0	0.008	0.011	50.561	0.001	0.001	0.000	0.000	0.000	0.000
176	A	210	ASP	-1	-0.763	-0.861	48.938	0.035	0.035	0.000	0.000	0.000	0.000
177	A	211	LEU	0	0.006	0.004	47.793	0.002	0.002	0.000	0.000	0.000	0.000
178	A	212	LYS	1	0.831	0.894	47.020	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	213	ALA	0	-0.068	-0.021	44.836	0.001	0.001	0.000	0.000	0.000	0.000
180	A	214	ALA	0	0.053	0.018	43.275	0.002	0.002	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.058	-0.030	42.453	0.002	0.002	0.000	0.000	0.000	0.000
182	A	216	LYS	1	0.911	0.963	40.075	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	217	LEU	0	-0.079	-0.007	38.154	0.004	0.004	0.000	0.000	0.000	0.000
184	A	218	LYS	1	0.816	0.887	37.486	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	219	SER	0	-0.052	-0.033	36.499	0.001	0.001	0.000	0.000	0.000	0.000
186	A	220	ASP	-1	-0.876	-0.931	38.871	0.037	0.037	0.000	0.000	0.000	0.000
187	A	221	ASN	0	0.030	-0.004	41.442	0.001	0.001	0.000	0.000	0.000	0.000
188	A	222	THR	0	0.020	0.015	44.405	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	223	GLU	-1	-0.728	-0.846	47.016	0.026	0.026	0.000	0.000	0.000	0.000
190	A	224	ALA	0	0.032	0.020	47.050	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.005	-0.010	44.867	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	226	TYR	0	0.039	0.002	50.028	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	227	LYS	1	0.858	0.927	52.308	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	228	ILE	0	0.035	0.005	51.411	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	229	SER	0	-0.017	0.002	53.934	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	230	THR	0	-0.016	-0.001	55.708	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	231	LEU	0	0.010	0.002	55.448	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	232	TYR	0	-0.013	-0.020	53.739	0.000	0.000	0.000	0.000	0.000	0.000
199	A	233	TYR	0	-0.087	-0.073	59.153	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	234	GLN	0	0.018	-0.005	61.754	0.000	0.000	0.000	0.000	0.000	0.000
201	A	235	LEU	0	-0.030	-0.010	59.726	0.000	0.000	0.000	0.000	0.000	0.000
202	A	236	GLY	0	0.062	0.051	63.578	0.000	0.000	0.000	0.000	0.000	0.000
203	A	237	ASP	-1	-0.829	-0.881	59.738	0.017	0.017	0.000	0.000	0.000	0.000
204	A	238	HIS	0	-0.011	-0.046	60.070	0.001	0.001	0.000	0.000	0.000	0.000
205	A	239	GLU	-1	-0.932	-0.960	58.432	0.014	0.014	0.000	0.000	0.000	0.000
206	A	240	LEU	0	0.031	0.017	55.443	0.001	0.001	0.000	0.000	0.000	0.000
207	A	241	SER	0	-0.022	-0.028	55.384	0.001	0.001	0.000	0.000	0.000	0.000
208	A	242	LEU	0	-0.021	-0.009	56.152	0.001	0.001	0.000	0.000	0.000	0.000
209	A	243	SER	0	-0.032	-0.018	52.642	0.000	0.000	0.000	0.000	0.000	0.000
210	A	244	GLU	-1	-0.757	-0.875	49.942	0.026	0.026	0.000	0.000	0.000	0.000
211	A	245	VAL	0	-0.014	-0.009	51.215	0.001	0.001	0.000	0.000	0.000	0.000
212	A	246	ARG	1	0.919	0.960	51.091	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	247	GLU	-1	-0.782	-0.876	46.179	0.025	0.025	0.000	0.000	0.000	0.000
214	A	248	CYS	0	-0.022	0.011	46.938	0.001	0.001	0.000	0.000	0.000	0.000
215	A	249	LEU	0	-0.043	-0.027	47.811	0.001	0.001	0.000	0.000	0.000	0.000
216	A	250	LYS	1	0.747	0.864	44.030	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	251	LEU	0	-0.049	-0.017	41.684	0.001	0.001	0.000	0.000	0.000	0.000
218	A	252	ASP	-1	-0.849	-0.938	44.139	0.029	0.029	0.000	0.000	0.000	0.000
219	A	253	GLN	0	-0.043	-0.024	45.969	0.000	0.000	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.925	-0.951	49.319	0.020	0.020	0.000	0.000	0.000	0.000
221	A	255	HIS	0	0.044	0.035	49.430	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	256	LYS	1	0.946	0.952	51.683	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	257	ARG	1	0.804	0.890	53.434	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	259	PHE	0	0.070	0.026	54.815	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	260	ALA	0	-0.069	-0.049	56.320	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	261	HIS	0	0.029	0.016	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	262	TYR	0	0.042	0.028	56.173	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LYS	1	0.848	0.934	58.299	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	264	GLN	0	0.015	0.015	61.383	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	265	VAL	0	0.058	0.020	58.774	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	266	LYS	1	0.855	0.935	59.004	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	267	LYS	1	0.845	0.920	61.985	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	268	LEU	0	0.049	0.035	64.942	0.000	0.000	0.000	0.000	0.000	0.000
234	A	269	ASN	0	0.049	0.026	62.181	0.000	0.000	0.000	0.000	0.000	0.000
235	A	270	LYS	1	0.804	0.873	62.154	-0.011	-0.011	0.000	0.000	0.000	0.000
236	A	271	LEU	0	-0.062	-0.021	66.251	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	272	ILE	0	0.078	0.040	66.984	0.000	0.000	0.000	0.000	0.000	0.000
238	A	273	GLU	-1	-0.808	-0.874	64.086	0.010	0.010	0.000	0.000	0.000	0.000
239	A	274	SER	0	-0.019	-0.038	67.679	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	275	ALA	0	-0.001	0.007	70.620	0.000	0.000	0.000	0.000	0.000	0.000
241	A	276	GLU	-1	-0.722	-0.814	69.837	0.009	0.009	0.000	0.000	0.000	0.000
242	A	277	GLU	-1	-0.893	-0.920	69.699	0.007	0.007	0.000	0.000	0.000	0.000
243	A	278	LEU	0	-0.049	-0.029	71.856	0.000	0.000	0.000	0.000	0.000	0.000
244	A	279	ILE	0	-0.028	-0.008	74.040	0.000	0.000	0.000	0.000	0.000	0.000
245	A	280	ARG	1	0.710	0.825	70.002	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	281	ASP	-1	-0.886	-0.916	75.000	0.006	0.006	0.000	0.000	0.000	0.000
247	A	282	GLY	0	0.029	0.016	77.269	0.000	0.000	0.000	0.000	0.000	0.000
248	A	283	ARG	1	0.815	0.910	76.825	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	284	TYR	0	0.091	0.034	79.058	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	THR	0	0.050	0.028	81.277	0.000	0.000	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.865	-0.911	78.814	0.006	0.006	0.000	0.000	0.000	0.000
252	A	287	ALA	0	0.025	0.006	76.638	0.000	0.000	0.000	0.000	0.000	0.000
253	A	288	THR	0	0.009	0.006	77.179	0.000	0.000	0.000	0.000	0.000	0.000
254	A	289	SER	0	-0.034	-0.011	79.029	0.000	0.000	0.000	0.000	0.000	0.000
255	A	290	LYS	1	0.842	0.923	72.324	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	291	TYR	0	0.065	0.004	71.814	0.001	0.001	0.000	0.000	0.000	0.000
257	A	292	GLU	-1	-0.890	-0.939	75.691	0.009	0.009	0.000	0.000	0.000	0.000
258	A	293	SER	0	-0.118	-0.081	74.506	0.000	0.000	0.000	0.000	0.000	0.000
259	A	294	VAL	0	0.016	0.018	70.593	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	MET	0	0.021	0.015	72.544	0.000	0.000	0.000	0.000	0.000	0.000
261	A	296	LYS	1	0.892	0.946	75.100	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	297	THR	0	-0.105	-0.067	69.877	0.000	0.000	0.000	0.000	0.000	0.000
263	A	298	GLU	-1	-0.772	-0.813	67.797	0.015	0.015	0.000	0.000	0.000	0.000
264	A	299	PRO	0	-0.004	0.012	70.689	0.000	0.000	0.000	0.000	0.000	0.000
265	A	300	SER	0	-0.095	-0.062	70.089	0.000	0.000	0.000	0.000	0.000	0.000
266	A	301	VAL	0	-0.022	-0.019	66.151	0.000	0.000	0.000	0.000	0.000	0.000
267	A	302	ALA	0	0.037	0.009	69.422	0.000	0.000	0.000	0.000	0.000	0.000
268	A	303	GLU	-1	-0.781	-0.858	67.951	0.013	0.013	0.000	0.000	0.000	0.000
269	A	304	TYR	0	-0.033	-0.030	64.221	0.000	0.000	0.000	0.000	0.000	0.000
270	A	305	THR	0	-0.070	-0.033	70.842	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	306	VAL	0	0.047	0.026	73.881	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	307	ARG	1	0.763	0.837	70.402	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	308	SER	0	-0.027	-0.040	73.340	0.000	0.000	0.000	0.000	0.000	0.000
274	A	309	LYS	1	0.832	0.895	75.102	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	310	GLU	-1	-0.772	-0.849	74.500	0.010	0.010	0.000	0.000	0.000	0.000
276	A	311	ARG	1	0.795	0.870	73.159	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	312	ILE	0	0.014	-0.004	76.726	0.000	0.000	0.000	0.000	0.000	0.000
278	A	313	CYS	0	-0.045	-0.006	79.935	0.000	0.000	0.000	0.000	0.000	0.000
279	A	314	HIS	0	-0.032	-0.032	77.552	0.000	0.000	0.000	0.000	0.000	0.000
280	A	315	CYS	0	-0.054	-0.021	79.341	0.000	0.000	0.000	0.000	0.000	0.000
281	A	316	PHE	0	-0.007	-0.011	81.437	0.000	0.000	0.000	0.000	0.000	0.000
282	A	317	SER	0	-0.050	-0.036	83.859	0.000	0.000	0.000	0.000	0.000	0.000
283	A	318	LYS	1	0.801	0.880	80.590	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	319	ASP	-1	-0.883	-0.930	84.045	0.006	0.006	0.000	0.000	0.000	0.000
285	A	320	GLU	-1	-0.978	-0.987	85.995	0.005	0.005	0.000	0.000	0.000	0.000
286	A	321	LYS	1	0.776	0.890	87.479	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	322	PRO	0	0.075	0.041	89.281	0.000	0.000	0.000	0.000	0.000	0.000
288	A	323	VAL	0	0.035	0.017	90.642	0.000	0.000	0.000	0.000	0.000	0.000
289	A	324	GLU	-1	-0.909	-0.967	88.352	0.006	0.006	0.000	0.000	0.000	0.000
290	A	325	ALA	0	0.037	0.019	86.243	0.000	0.000	0.000	0.000	0.000	0.000
291	A	326	ILE	0	0.047	0.010	86.523	0.000	0.000	0.000	0.000	0.000	0.000
292	A	327	ARG	1	0.809	0.939	88.508	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	328	ILE	0	0.017	0.007	83.021	0.000	0.000	0.000	0.000	0.000	0.000
294	A	330	SER	0	0.027	-0.005	83.462	0.000	0.000	0.000	0.000	0.000	0.000
295	A	331	GLU	-1	-0.884	-0.928	82.994	0.009	0.009	0.000	0.000	0.000	0.000
296	A	332	VAL	0	0.010	0.010	78.124	0.000	0.000	0.000	0.000	0.000	0.000
297	A	333	LEU	0	-0.006	0.003	80.145	0.000	0.000	0.000	0.000	0.000	0.000
298	A	334	GLN	0	-0.070	-0.030	82.387	0.000	0.000	0.000	0.000	0.000	0.000
299	A	335	MET	0	-0.096	-0.042	77.926	0.000	0.000	0.000	0.000	0.000	0.000
300	A	336	GLU	-1	-0.810	-0.876	74.252	0.012	0.012	0.000	0.000	0.000	0.000
301	A	337	PRO	0	0.001	0.009	78.199	0.000	0.000	0.000	0.000	0.000	0.000
302	A	338	ASP	-1	-0.886	-0.944	76.884	0.011	0.011	0.000	0.000	0.000	0.000
303	A	339	ASN	0	-0.079	-0.055	75.501	0.000	0.000	0.000	0.000	0.000	0.000
304	A	340	VAL	0	0.064	0.019	76.181	0.000	0.000	0.000	0.000	0.000	0.000
305	A	341	ASN	0	-0.083	-0.044	73.474	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	342	ALA	0	0.048	0.001	77.933	0.000	0.000	0.000	0.000	0.000	0.000
307	A	343	LEU	0	-0.001	0.014	80.717	0.000	0.000	0.000	0.000	0.000	0.000
308	A	344	LYS	1	0.821	0.903	77.285	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	345	ASP	-1	-0.759	-0.868	80.208	0.007	0.007	0.000	0.000	0.000	0.000
310	A	346	ARG	1	0.820	0.885	83.278	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	347	ALA	0	0.014	0.016	85.833	0.000	0.000	0.000	0.000	0.000	0.000
312	A	348	GLU	-1	-0.906	-0.952	83.291	0.006	0.006	0.000	0.000	0.000	0.000
313	A	349	ALA	0	0.010	0.003	87.368	0.000	0.000	0.000	0.000	0.000	0.000
314	A	350	TYR	0	-0.002	-0.023	89.174	0.000	0.000	0.000	0.000	0.000	0.000
315	A	351	LEU	0	-0.065	-0.032	89.437	0.000	0.000	0.000	0.000	0.000	0.000
316	A	352	ILE	0	-0.044	-0.006	89.674	0.000	0.000	0.000	0.000	0.000	0.000
317	A	353	GLU	-1	-0.935	-0.973	93.748	0.006	0.006	0.000	0.000	0.000	0.000
318	A	354	GLU	-1	-0.929	-0.938	96.072	0.005	0.005	0.000	0.000	0.000	0.000
319	A	355	MET	0	-0.026	0.017	94.598	0.000	0.000	0.000	0.000	0.000	0.000
320	A	356	TYR	0	-0.073	-0.096	94.167	0.000	0.000	0.000	0.000	0.000	0.000
321	A	357	ASP	-1	-0.922	-0.961	93.851	0.006	0.006	0.000	0.000	0.000	0.000
322	A	358	GLU	-1	-0.864	-0.949	92.354	0.006	0.006	0.000	0.000	0.000	0.000
323	A	359	ALA	0	-0.011	-0.003	89.912	0.000	0.000	0.000	0.000	0.000	0.000
324	A	360	ILE	0	-0.081	-0.042	88.972	0.000	0.000	0.000	0.000	0.000	0.000
325	A	361	GLN	0	0.004	0.017	88.913	0.000	0.000	0.000	0.000	0.000	0.000
326	A	362	ASP	-1	-0.775	-0.858	86.095	0.008	0.008	0.000	0.000	0.000	0.000
327	A	363	TYR	0	-0.023	-0.020	84.007	0.000	0.000	0.000	0.000	0.000	0.000
328	A	364	GLU	-1	-0.944	-0.987	84.132	0.007	0.007	0.000	0.000	0.000	0.000
329	A	365	ALA	0	-0.016	-0.007	84.315	0.000	0.000	0.000	0.000	0.000	0.000
330	A	366	ALA	0	-0.014	-0.007	80.506	0.000	0.000	0.000	0.000	0.000	0.000
331	A	367	GLN	0	-0.083	-0.063	79.736	0.000	0.000	0.000	0.000	0.000	0.000
332	A	368	GLU	-1	-0.899	-0.929	80.216	0.009	0.009	0.000	0.000	0.000	0.000
333	A	369	HIS	0	-0.034	-0.023	75.782	0.000	0.000	0.000	0.000	0.000	0.000
334	A	370	ASN	0	-0.088	-0.052	73.607	0.000	0.000	0.000	0.000	0.000	0.000
335	A	371	GLU	-1	-0.815	-0.886	76.926	0.008	0.008	0.000	0.000	0.000	0.000
336	A	372	ASN	0	-0.038	-0.028	72.585	0.000	0.000	0.000	0.000	0.000	0.000
337	A	373	ASP	-1	-0.784	-0.887	76.342	0.008	0.008	0.000	0.000	0.000	0.000
338	A	374	GLN	0	-0.101	-0.070	77.231	0.000	0.000	0.000	0.000	0.000	0.000
339	A	375	GLN	0	0.038	0.025	77.102	0.000	0.000	0.000	0.000	0.000	0.000
340	A	376	ILE	0	0.020	0.011	78.712	0.000	0.000	0.000	0.000	0.000	0.000
341	A	377	ARG	1	0.874	0.953	78.905	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	378	GLU	-1	-0.880	-0.933	81.218	0.006	0.006	0.000	0.000	0.000	0.000
343	A	379	GLY	0	-0.009	0.004	84.237	0.000	0.000	0.000	0.000	0.000	0.000
344	A	380	LEU	0	0.043	0.026	85.878	0.000	0.000	0.000	0.000	0.000	0.000
345	A	381	GLU	-1	-0.886	-0.948	86.501	0.005	0.005	0.000	0.000	0.000	0.000
346	A	382	LYS	1	0.913	0.958	88.084	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	383	ALA	0	0.054	0.028	90.056	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	GLN	0	0.074	0.027	91.463	0.000	0.000	0.000	0.000	0.000	0.000
349	A	385	ARG	1	0.791	0.897	88.236	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	386	LEU	0	0.034	0.018	92.950	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	LEU	0	0.072	0.059	96.001	0.000	0.000	0.000	0.000	0.000	0.000
352	A	388	LYS	1	0.863	0.931	95.556	-0.005	-0.005	0.000	0.000	0.000	0.000
353	A	389	GLN	0	-0.074	-0.046	96.946	0.000	0.000	0.000	0.000	0.000	0.000
354	A	390	SER	0	0.011	0.012	100.440	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	GLN	0	0.032	0.017	101.189	0.000	0.000	0.000	0.000	0.000	0.000
356	A	392	LYS	1	0.927	0.980	104.052	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	393	ARG	1	0.838	0.911	105.869	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ALA)