FMO DATABASE

FMODB ID: 2NNKR

Calculation Name: 3PP8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PP8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQ30

Base Structure: X-ray

Registration Date: 2023-09-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4437759.856877
FMO2-HF: Nuclear repulsion	4316043.194503
FMO2-HF: Total energy	-121716.662374
FMO2-MP2: Total energy	-122074.636648

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
8.298	-5.216	0.304	15.248	-2.038	0

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / 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].
3	A	0	ALA	0	-0.031	0.001	2.769	10.051	-3.613	0.305	15.266	-1.908
4	A	1	MET	0	0.033	0.039	4.368	-1.236	-1.086	-0.001	-0.018	-0.130
5	A	2	GLU	-1	-0.865	-0.937	5.665	0.221	0.221	0.000	0.000	0.000
6	A	3	ILE	0	0.007	0.012	8.063	-0.071	-0.071	0.000	0.000	0.000
7	A	4	ILE	0	-0.019	-0.006	11.829	0.017	0.017	0.000	0.000	0.000
8	A	5	PHE	0	0.012	-0.002	14.350	0.008	0.008	0.000	0.000	0.000
9	A	6	TYR	0	0.014	0.003	18.044	-0.004	-0.004	0.000	0.000	0.000
10	A	7	HIS	0	0.061	0.012	21.259	0.000	0.000	0.000	0.000	0.000
11	A	8	PRO	0	-0.029	0.009	24.900	0.002	0.002	0.000	0.000	0.000
12	A	9	THR	0	0.007	-0.007	28.039	0.001	0.001	0.000	0.000	0.000
13	A	10	PHE	0	-0.009	0.011	26.544	0.004	0.004	0.000	0.000	0.000
14	A	11	ASN	0	0.032	0.006	27.035	0.004	0.004	0.000	0.000	0.000
15	A	12	ALA	0	0.069	0.032	21.947	0.007	0.007	0.000	0.000	0.000
16	A	13	ALA	0	0.028	0.016	22.042	0.008	0.008	0.000	0.000	0.000
17	A	14	TRP	0	-0.015	-0.009	22.762	0.013	0.013	0.000	0.000	0.000
18	A	15	TRP	0	0.020	-0.012	21.848	0.009	0.009	0.000	0.000	0.000
19	A	16	VAL	0	0.021	0.017	17.126	0.007	0.007	0.000	0.000	0.000
20	A	17	ASN	0	0.048	0.026	18.568	0.032	0.032	0.000	0.000	0.000
21	A	18	ALA	0	-0.066	-0.035	20.450	0.016	0.016	0.000	0.000	0.000
22	A	19	LEU	0	0.004	-0.008	17.021	0.008	0.008	0.000	0.000	0.000
23	A	20	GLU	-1	-0.916	-0.951	15.508	0.208	0.208	0.000	0.000	0.000
24	A	21	LYS	1	0.887	0.942	17.152	-0.100	-0.100	0.000	0.000	0.000
25	A	22	ALA	0	-0.031	0.002	19.421	0.007	0.007	0.000	0.000	0.000
26	A	23	LEU	0	-0.041	-0.027	13.987	0.005	0.005	0.000	0.000	0.000
27	A	24	PRO	0	0.029	0.019	14.453	0.028	0.028	0.000	0.000	0.000
28	A	25	HIS	0	-0.040	-0.017	10.924	0.004	0.004	0.000	0.000	0.000
29	A	26	ALA	0	-0.030	-0.010	10.011	0.176	0.176	0.000	0.000	0.000
30	A	27	ARG	1	0.899	0.956	5.729	-1.000	-1.000	0.000	0.000	0.000
31	A	28	VAL	0	0.008	0.010	10.523	-0.096	-0.096	0.000	0.000	0.000
32	A	29	ARG	1	0.786	0.886	9.444	0.211	0.211	0.000	0.000	0.000
33	A	30	GLU	-1	-0.923	-0.970	14.948	-0.005	-0.005	0.000	0.000	0.000
34	A	31	TRP	0	-0.033	-0.022	15.885	0.007	0.007	0.000	0.000	0.000
35	A	32	LYS	1	0.945	0.964	17.886	0.007	0.007	0.000	0.000	0.000
36	A	33	VAL	0	0.048	0.003	19.317	-0.014	-0.014	0.000	0.000	0.000
37	A	34	GLY	0	-0.003	0.004	20.024	0.008	0.008	0.000	0.000	0.000
38	A	35	ASP	-1	-0.841	-0.886	13.884	-0.150	-0.150	0.000	0.000	0.000
39	A	36	ASN	0	0.008	-0.012	14.666	-0.004	-0.004	0.000	0.000	0.000
40	A	37	ASN	0	0.011	0.014	9.959	-0.067	-0.067	0.000	0.000	0.000
41	A	38	PRO	0	0.041	0.004	6.645	0.063	0.063	0.000	0.000	0.000
42	A	39	ALA	0	-0.005	-0.010	8.675	0.096	0.096	0.000	0.000	0.000
43	A	40	ASP	-1	-0.833	-0.902	6.559	-1.011	-1.011	0.000	0.000	0.000
44	A	41	TYR	0	-0.048	-0.086	9.593	0.043	0.043	0.000	0.000	0.000
45	A	42	ALA	0	0.018	0.014	13.074	-0.005	-0.005	0.000	0.000	0.000
46	A	43	LEU	0	-0.013	0.008	15.876	0.016	0.016	0.000	0.000	0.000
47	A	44	VAL	0	0.014	-0.007	18.933	-0.004	-0.004	0.000	0.000	0.000
48	A	45	TRP	0	0.011	0.006	21.829	0.005	0.005	0.000	0.000	0.000
49	A	46	GLN	0	-0.031	-0.025	25.553	-0.003	-0.003	0.000	0.000	0.000
50	A	47	PRO	0	0.044	0.040	22.431	0.001	0.001	0.000	0.000	0.000
51	A	48	PRO	0	0.039	0.007	23.024	0.000	0.000	0.000	0.000	0.000
52	A	49	VAL	0	0.053	-0.002	23.000	-0.006	-0.006	0.000	0.000	0.000
53	A	50	GLU	-1	-0.919	-0.961	21.620	-0.084	-0.084	0.000	0.000	0.000
54	A	51	MET	0	-0.034	0.008	17.512	-0.008	-0.008	0.000	0.000	0.000
55	A	52	LEU	0	-0.027	-0.033	17.442	-0.023	-0.023	0.000	0.000	0.000
56	A	53	ALA	0	0.037	0.022	18.493	-0.018	-0.018	0.000	0.000	0.000
57	A	54	GLY	0	-0.009	0.002	18.084	-0.012	-0.012	0.000	0.000	0.000
58	A	55	ARG	1	0.811	0.926	11.592	0.238	0.238	0.000	0.000	0.000
59	A	56	ARG	1	0.888	0.943	11.608	0.373	0.373	0.000	0.000	0.000
60	A	57	LEU	0	-0.013	-0.014	11.402	-0.079	-0.079	0.000	0.000	0.000
61	A	58	LYS	1	0.935	0.963	7.473	-0.142	-0.142	0.000	0.000	0.000
62	A	59	ALA	0	0.010	0.003	13.196	0.044	0.044	0.000	0.000	0.000
63	A	60	VAL	0	-0.007	0.009	15.784	-0.017	-0.017	0.000	0.000	0.000
64	A	61	PHE	0	0.009	-0.006	16.817	0.014	0.014	0.000	0.000	0.000
65	A	62	VAL	0	-0.006	-0.011	20.718	-0.005	-0.005	0.000	0.000	0.000
66	A	63	LEU	0	-0.024	-0.015	21.935	0.009	0.009	0.000	0.000	0.000
67	A	64	GLY	0	0.015	-0.004	25.234	0.001	0.001	0.000	0.000	0.000
68	A	65	ALA	0	-0.007	0.008	28.348	-0.002	-0.002	0.000	0.000	0.000
69	A	66	GLY	0	-0.025	-0.024	31.042	-0.001	-0.001	0.000	0.000	0.000
70	A	67	VAL	0	0.026	0.003	27.682	-0.001	-0.001	0.000	0.000	0.000
71	A	68	ASP	-1	-0.828	-0.926	30.258	-0.014	-0.014	0.000	0.000	0.000
72	A	69	ALA	0	0.009	0.006	31.167	-0.003	-0.003	0.000	0.000	0.000
73	A	70	ILE	0	0.026	0.011	24.667	-0.003	-0.003	0.000	0.000	0.000
74	A	71	LEU	0	0.055	0.025	27.882	-0.007	-0.007	0.000	0.000	0.000
75	A	72	SER	0	0.003	0.011	29.619	-0.004	-0.004	0.000	0.000	0.000
76	A	73	LYS	1	0.906	0.967	27.027	0.046	0.046	0.000	0.000	0.000
77	A	74	LEU	0	0.007	-0.024	23.830	-0.004	-0.004	0.000	0.000	0.000
78	A	75	ASN	0	-0.019	-0.005	27.598	-0.006	-0.006	0.000	0.000	0.000
79	A	76	ALA	0	-0.042	-0.009	30.782	0.000	0.000	0.000	0.000	0.000
80	A	77	HIS	1	0.805	0.913	27.463	0.061	0.061	0.000	0.000	0.000
81	A	78	PRO	0	0.037	0.021	26.913	-0.006	-0.006	0.000	0.000	0.000
82	A	79	GLU	-1	-0.893	-0.951	24.723	-0.093	-0.093	0.000	0.000	0.000
83	A	80	MET	0	-0.054	-0.010	23.017	-0.010	-0.010	0.000	0.000	0.000
84	A	81	LEU	0	0.003	-0.013	18.460	-0.006	-0.006	0.000	0.000	0.000
85	A	82	ASP	-1	-0.774	-0.834	18.828	-0.142	-0.142	0.000	0.000	0.000
86	A	83	ALA	0	-0.009	-0.033	20.759	0.004	0.004	0.000	0.000	0.000
87	A	84	SER	0	-0.079	-0.053	18.951	0.008	0.008	0.000	0.000	0.000
88	A	85	ILE	0	-0.050	-0.020	16.450	0.007	0.007	0.000	0.000	0.000
89	A	86	PRO	0	0.001	0.017	17.227	0.011	0.011	0.000	0.000	0.000
90	A	87	LEU	0	-0.007	-0.002	19.588	-0.006	-0.006	0.000	0.000	0.000
91	A	88	PHE	0	0.026	0.004	18.966	0.009	0.009	0.000	0.000	0.000
92	A	89	ARG	1	0.876	0.939	23.437	-0.020	-0.020	0.000	0.000	0.000
93	A	90	LEU	0	0.004	0.021	24.553	0.005	0.005	0.000	0.000	0.000
94	A	91	GLU	-1	-0.834	-0.938	27.364	0.046	0.046	0.000	0.000	0.000
95	A	92	ASP	-1	-0.889	-0.929	29.833	0.033	0.033	0.000	0.000	0.000
96	A	93	THR	0	-0.153	-0.074	32.907	-0.005	-0.005	0.000	0.000	0.000
97	A	94	GLY	0	0.077	0.037	33.007	-0.002	-0.002	0.000	0.000	0.000
98	A	95	MET	0	-0.026	-0.019	33.985	0.002	0.002	0.000	0.000	0.000
99	A	96	GLY	0	-0.016	-0.017	36.610	-0.002	-0.002	0.000	0.000	0.000
100	A	97	LEU	0	0.034	0.026	39.532	-0.001	-0.001	0.000	0.000	0.000
101	A	98	GLN	0	0.009	-0.001	35.201	-0.001	-0.001	0.000	0.000	0.000
102	A	99	MET	0	0.015	0.015	39.306	-0.002	-0.002	0.000	0.000	0.000
103	A	100	GLN	0	-0.043	-0.026	42.482	0.000	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.904	-0.947	42.170	0.028	0.028	0.000	0.000	0.000
105	A	102	TYR	0	-0.023	-0.039	43.226	-0.001	-0.001	0.000	0.000	0.000
106	A	103	ALA	0	0.013	-0.008	45.911	-0.001	-0.001	0.000	0.000	0.000
107	A	104	VAL	0	-0.001	-0.003	48.315	-0.001	-0.001	0.000	0.000	0.000
108	A	105	SER	0	-0.029	-0.010	49.238	-0.001	-0.001	0.000	0.000	0.000
109	A	106	GLN	0	0.068	0.023	50.151	0.000	0.000	0.000	0.000	0.000
110	A	107	VAL	0	0.000	0.005	51.864	-0.001	-0.001	0.000	0.000	0.000
111	A	108	LEU	0	-0.011	-0.007	53.832	-0.001	-0.001	0.000	0.000	0.000
112	A	109	HIS	0	-0.008	0.006	54.191	0.000	0.000	0.000	0.000	0.000
113	A	110	TRP	0	-0.009	-0.013	52.321	0.000	0.000	0.000	0.000	0.000
114	A	111	PHE	0	-0.040	-0.004	57.823	0.000	0.000	0.000	0.000	0.000
115	A	112	ARG	1	0.886	0.933	59.468	-0.013	-0.013	0.000	0.000	0.000
116	A	113	ARG	1	0.842	0.905	60.954	-0.008	-0.008	0.000	0.000	0.000
117	A	114	PHE	0	0.005	0.001	56.857	0.000	0.000	0.000	0.000	0.000
118	A	115	ASP	-1	-0.858	-0.933	57.755	0.009	0.009	0.000	0.000	0.000
119	A	116	ASP	-1	-0.782	-0.871	59.444	0.007	0.007	0.000	0.000	0.000
120	A	117	TYR	0	-0.005	-0.009	62.603	0.000	0.000	0.000	0.000	0.000
121	A	118	GLN	0	-0.011	0.011	56.031	0.000	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.009	-0.004	61.429	0.000	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.007	-0.012	63.529	0.000	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.967	0.988	61.013	-0.011	-0.011	0.000	0.000	0.000
125	A	122	ASN	0	-0.077	-0.044	60.292	0.000	0.000	0.000	0.000	0.000
126	A	123	GLN	0	-0.025	0.000	64.609	0.000	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.049	-0.016	67.651	0.000	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.010	0.000	69.307	0.000	0.000	0.000	0.000	0.000
129	A	126	TRP	0	-0.005	-0.001	69.855	0.000	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.961	0.960	70.401	-0.007	-0.007	0.000	0.000	0.000
131	A	128	PRO	0	0.011	0.009	69.944	0.000	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.029	-0.018	66.427	-0.001	-0.001	0.000	0.000	0.000
133	A	130	PRO	0	-0.015	-0.011	69.801	0.000	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.924	-0.963	66.555	0.010	0.010	0.000	0.000	0.000
135	A	132	TYR	0	-0.036	-0.006	62.917	0.000	0.000	0.000	0.000	0.000
136	A	133	THR	0	0.054	0.038	65.649	0.000	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.857	0.882	59.775	-0.013	-0.013	0.000	0.000	0.000
138	A	135	GLU	-1	-0.893	-0.946	62.709	0.009	0.009	0.000	0.000	0.000
139	A	136	GLU	-1	-0.841	-0.908	64.222	0.007	0.007	0.000	0.000	0.000
140	A	137	PHE	0	-0.038	-0.030	57.730	0.000	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.008	-0.047	59.460	0.001	0.001	0.000	0.000	0.000
142	A	139	VAL	0	0.007	0.001	52.835	0.000	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.053	0.017	54.296	0.000	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.033	-0.013	47.810	0.000	0.000	0.000	0.000	0.000
145	A	142	MET	0	-0.018	0.003	48.900	-0.001	-0.001	0.000	0.000	0.000
146	A	143	GLY	0	0.025	0.005	45.295	0.000	0.000	0.000	0.000	0.000
147	A	144	ALA	0	0.008	-0.011	44.071	0.001	0.001	0.000	0.000	0.000
148	A	145	GLY	0	-0.007	-0.007	41.094	0.000	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.047	0.007	37.705	0.000	0.000	0.000	0.000	0.000
150	A	147	LEU	0	0.042	0.037	37.923	0.001	0.001	0.000	0.000	0.000
151	A	148	GLY	0	0.074	0.034	41.638	0.000	0.000	0.000	0.000	0.000
152	A	149	ALA	0	-0.005	0.000	44.058	0.000	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.958	0.977	40.205	-0.027	-0.027	0.000	0.000	0.000
154	A	151	VAL	0	0.016	0.007	44.557	0.000	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.042	0.001	46.937	0.000	0.000	0.000	0.000	0.000
156	A	153	GLU	-1	-0.952	-0.968	46.734	0.022	0.022	0.000	0.000	0.000
157	A	154	SER	0	-0.047	-0.021	47.800	0.000	0.000	0.000	0.000	0.000
158	A	155	LEU	0	0.031	0.004	49.878	0.000	0.000	0.000	0.000	0.000
159	A	156	GLN	0	-0.019	-0.018	52.355	-0.001	-0.001	0.000	0.000	0.000
160	A	157	ALA	0	0.000	0.012	52.971	0.000	0.000	0.000	0.000	0.000
161	A	158	TRP	0	-0.045	-0.011	52.607	0.000	0.000	0.000	0.000	0.000
162	A	159	GLY	0	0.020	0.014	56.914	-0.001	-0.001	0.000	0.000	0.000
163	A	160	PHE	0	-0.043	-0.004	55.897	-0.001	-0.001	0.000	0.000	0.000
164	A	161	PRO	0	0.026	0.026	57.960	0.000	0.000	0.000	0.000	0.000
165	A	162	LEU	0	0.004	0.003	52.466	0.000	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.913	0.980	55.339	-0.007	-0.007	0.000	0.000	0.000
167	A	164	CYS	0	-0.048	-0.012	50.290	0.000	0.000	0.000	0.000	0.000
168	A	165	TRP	0	0.040	0.017	49.248	-0.001	-0.001	0.000	0.000	0.000
169	A	166	SER	0	-0.040	-0.037	47.369	0.000	0.000	0.000	0.000	0.000
170	A	167	ARG	1	0.926	0.948	42.786	0.003	0.003	0.000	0.000	0.000
171	A	168	SER	0	-0.003	0.004	46.075	0.000	0.000	0.000	0.000	0.000
172	A	169	ARG	1	0.976	0.993	48.270	-0.003	-0.003	0.000	0.000	0.000
173	A	170	LYS	1	0.909	0.961	43.409	-0.009	-0.009	0.000	0.000	0.000
174	A	171	SER	0	0.025	-0.009	49.412	-0.001	-0.001	0.000	0.000	0.000
175	A	172	TRP	0	-0.023	0.008	45.681	0.001	0.001	0.000	0.000	0.000
176	A	173	PRO	0	0.047	0.009	49.960	-0.001	-0.001	0.000	0.000	0.000
177	A	174	GLY	0	0.043	0.031	52.983	0.000	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.048	-0.014	51.946	0.000	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.934	-0.953	55.071	0.007	0.007	0.000	0.000	0.000
180	A	177	SER	0	-0.053	-0.048	52.413	0.000	0.000	0.000	0.000	0.000
181	A	178	TYR	0	0.003	0.006	54.014	0.000	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.053	-0.045	51.540	0.000	0.000	0.000	0.000	0.000
183	A	180	GLY	0	0.069	0.045	52.240	0.000	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.890	0.939	50.173	0.004	0.004	0.000	0.000	0.000
185	A	182	GLU	-1	-0.887	-0.946	55.090	-0.001	-0.001	0.000	0.000	0.000
186	A	183	GLU	-1	-0.830	-0.911	56.771	0.003	0.003	0.000	0.000	0.000
187	A	184	LEU	0	-0.032	-0.007	53.674	0.001	0.001	0.000	0.000	0.000
188	A	185	ARG	1	0.971	0.993	56.797	0.000	0.000	0.000	0.000	0.000
189	A	186	ALA	0	0.011	0.008	60.213	0.000	0.000	0.000	0.000	0.000
190	A	187	PHE	0	0.013	0.017	53.222	0.000	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.030	-0.004	55.109	0.001	0.001	0.000	0.000	0.000
192	A	189	ASN	0	-0.019	-0.030	58.695	0.000	0.000	0.000	0.000	0.000
193	A	190	GLN	0	-0.013	0.000	61.153	0.000	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.058	0.005	55.763	0.001	0.001	0.000	0.000	0.000
195	A	192	ARG	1	0.832	0.934	59.159	-0.007	-0.007	0.000	0.000	0.000
196	A	193	VAL	0	0.006	-0.007	53.570	0.000	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.020	0.012	52.052	0.000	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.001	-0.010	47.599	0.000	0.000	0.000	0.000	0.000
199	A	196	ASN	0	-0.023	-0.026	45.549	0.000	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.001	-0.026	42.403	0.001	0.001	0.000	0.000	0.000
201	A	198	LEU	0	-0.015	-0.002	42.919	0.000	0.000	0.000	0.000	0.000
202	A	199	PRO	0	0.008	0.007	38.505	-0.001	-0.001	0.000	0.000	0.000
203	A	200	ASN	0	-0.005	-0.005	39.047	0.001	0.001	0.000	0.000	0.000
204	A	201	THR	0	0.004	-0.001	40.397	0.000	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.070	0.027	42.113	0.000	0.000	0.000	0.000	0.000
206	A	203	GLN	0	0.046	0.022	43.642	0.001	0.001	0.000	0.000	0.000
207	A	204	THR	0	0.006	-0.002	44.649	0.001	0.001	0.000	0.000	0.000
208	A	205	VAL	0	-0.028	0.000	43.521	0.001	0.001	0.000	0.000	0.000
209	A	206	GLY	0	0.019	0.007	46.144	0.000	0.000	0.000	0.000	0.000
210	A	207	ILE	0	-0.074	-0.029	48.434	0.000	0.000	0.000	0.000	0.000
211	A	208	ILE	0	-0.011	-0.008	49.095	0.001	0.001	0.000	0.000	0.000
212	A	209	ASN	0	0.048	0.024	51.840	0.000	0.000	0.000	0.000	0.000
213	A	210	SER	0	0.026	0.001	54.339	0.001	0.001	0.000	0.000	0.000
214	A	211	GLU	-1	-0.930	-0.934	57.229	-0.003	-0.003	0.000	0.000	0.000
215	A	212	LEU	0	-0.057	-0.030	52.828	0.000	0.000	0.000	0.000	0.000
216	A	213	LEU	0	-0.020	-0.034	55.011	0.001	0.001	0.000	0.000	0.000
217	A	214	ASP	-1	-0.896	-0.954	58.225	0.000	0.000	0.000	0.000	0.000
218	A	215	GLN	0	-0.059	-0.036	59.836	0.001	0.001	0.000	0.000	0.000
219	A	216	LEU	0	-0.012	0.020	56.304	0.000	0.000	0.000	0.000	0.000
220	A	217	PRO	0	-0.015	0.019	60.769	0.000	0.000	0.000	0.000	0.000
221	A	218	ASP	-1	-0.843	-0.932	62.635	0.003	0.003	0.000	0.000	0.000
222	A	219	GLY	0	-0.047	-0.011	63.262	0.000	0.000	0.000	0.000	0.000
223	A	220	ALA	0	0.006	0.023	58.736	0.001	0.001	0.000	0.000	0.000
224	A	221	TYR	0	0.010	-0.001	55.566	0.000	0.000	0.000	0.000	0.000
225	A	222	VAL	0	0.017	0.014	50.867	0.000	0.000	0.000	0.000	0.000
226	A	223	LEU	0	0.005	0.011	47.940	0.000	0.000	0.000	0.000	0.000
227	A	224	ASN	0	-0.017	-0.023	45.250	0.000	0.000	0.000	0.000	0.000
228	A	225	LEU	0	0.036	0.006	42.978	0.001	0.001	0.000	0.000	0.000
229	A	226	ALA	0	-0.007	0.022	41.234	0.001	0.001	0.000	0.000	0.000
230	A	227	ARG	1	0.861	0.924	35.787	0.002	0.002	0.000	0.000	0.000
231	A	228	GLY	0	0.075	0.040	41.293	0.000	0.000	0.000	0.000	0.000
232	A	229	VAL	0	0.021	0.004	41.553	0.000	0.000	0.000	0.000	0.000
233	A	230	HIS	0	-0.051	-0.008	42.462	0.000	0.000	0.000	0.000	0.000
234	A	231	VAL	0	-0.014	-0.006	46.127	0.000	0.000	0.000	0.000	0.000
235	A	232	GLN	0	0.036	0.037	48.424	0.000	0.000	0.000	0.000	0.000
236	A	233	GLU	-1	-0.838	-0.953	46.680	-0.001	-0.001	0.000	0.000	0.000
237	A	234	ALA	0	-0.007	0.001	51.391	0.001	0.001	0.000	0.000	0.000
238	A	235	ASP	-1	-0.785	-0.906	54.562	-0.002	-0.002	0.000	0.000	0.000
239	A	236	LEU	0	-0.039	-0.010	51.434	0.001	0.001	0.000	0.000	0.000
240	A	237	LEU	0	0.002	-0.011	53.680	0.001	0.001	0.000	0.000	0.000
241	A	238	ALA	0	0.039	0.041	56.716	0.000	0.000	0.000	0.000	0.000
242	A	239	ALA	0	0.019	0.002	58.107	0.000	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.053	-0.022	55.221	0.000	0.000	0.000	0.000	0.000
244	A	241	ASP	-1	-0.881	-0.926	59.713	0.002	0.002	0.000	0.000	0.000
245	A	242	SER	0	-0.062	-0.022	62.392	0.000	0.000	0.000	0.000	0.000
246	A	243	GLY	0	0.001	0.010	63.365	0.000	0.000	0.000	0.000	0.000
247	A	244	LYS	1	0.836	0.913	60.687	-0.002	-0.002	0.000	0.000	0.000
248	A	245	LEU	0	-0.034	-0.022	56.005	0.000	0.000	0.000	0.000	0.000
249	A	246	LYS	1	0.874	0.931	60.074	-0.007	-0.007	0.000	0.000	0.000
250	A	247	GLY	0	0.009	-0.011	57.236	0.000	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.003	0.006	52.415	0.000	0.000	0.000	0.000	0.000
252	A	249	MET	0	-0.050	-0.008	47.399	0.000	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.011	-0.005	46.786	0.000	0.000	0.000	0.000	0.000
254	A	251	ASP	-1	-0.713	-0.828	40.753	0.013	0.013	0.000	0.000	0.000
255	A	252	VAL	0	-0.048	-0.014	39.996	0.000	0.000	0.000	0.000	0.000
256	A	253	PHE	0	0.016	-0.008	41.694	0.000	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.044	-0.018	41.726	-0.001	-0.001	0.000	0.000	0.000
258	A	255	GLN	0	-0.022	-0.015	40.514	-0.001	-0.001	0.000	0.000	0.000
259	A	256	GLU	-1	-0.809	-0.872	37.870	0.003	0.003	0.000	0.000	0.000
260	A	257	PRO	0	0.006	-0.031	36.757	-0.001	-0.001	0.000	0.000	0.000
261	A	258	LEU	0	-0.008	0.028	39.893	-0.001	-0.001	0.000	0.000	0.000
262	A	259	PRO	0	0.044	0.019	43.502	0.001	0.001	0.000	0.000	0.000
263	A	260	GLN	0	0.039	0.013	44.955	0.000	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.898	-0.950	47.430	-0.002	-0.002	0.000	0.000	0.000
265	A	262	SER	0	-0.034	-0.007	48.374	0.000	0.000	0.000	0.000	0.000
266	A	263	PRO	0	0.004	-0.023	50.145	0.001	0.001	0.000	0.000	0.000
267	A	264	LEU	0	0.025	0.016	48.527	0.001	0.001	0.000	0.000	0.000
268	A	265	TRP	0	-0.056	-0.039	44.369	0.002	0.002	0.000	0.000	0.000
269	A	266	ARG	1	0.878	0.943	51.010	0.000	0.000	0.000	0.000	0.000
270	A	267	HIS	0	-0.015	-0.021	54.423	0.001	0.001	0.000	0.000	0.000
271	A	268	PRO	0	-0.010	-0.005	55.382	0.001	0.001	0.000	0.000	0.000
272	A	269	ARG	1	0.810	0.903	57.352	-0.004	-0.004	0.000	0.000	0.000
273	A	270	VAL	0	0.018	0.021	51.066	0.000	0.000	0.000	0.000	0.000
274	A	271	ALA	0	0.008	0.009	50.676	0.000	0.000	0.000	0.000	0.000
275	A	272	MET	0	-0.040	-0.023	46.346	-0.001	-0.001	0.000	0.000	0.000
276	A	273	THR	0	-0.019	-0.004	43.079	0.001	0.001	0.000	0.000	0.000
277	A	274	PRO	0	-0.001	0.005	39.614	-0.001	-0.001	0.000	0.000	0.000
278	A	275	HIS	1	0.832	0.899	36.989	-0.006	-0.006	0.000	0.000	0.000
279	A	276	ILE	0	-0.087	-0.061	37.119	0.001	0.001	0.000	0.000	0.000
280	A	277	ALA	0	-0.034	-0.009	38.611	0.002	0.002	0.000	0.000	0.000
281	A	278	ALA	0	-0.006	-0.026	37.197	0.002	0.002	0.000	0.000	0.000
282	A	279	VAL	0	0.017	0.023	31.719	-0.001	-0.001	0.000	0.000	0.000
283	A	280	THR	0	-0.009	-0.004	28.504	0.002	0.002	0.000	0.000	0.000
284	A	281	ARG	1	0.997	0.996	30.501	-0.038	-0.038	0.000	0.000	0.000
285	A	282	PRO	0	0.031	0.016	26.645	0.003	0.003	0.000	0.000	0.000
286	A	283	ALA	0	0.013	0.009	25.978	0.005	0.005	0.000	0.000	0.000
287	A	284	GLU	-1	-0.899	-0.942	26.516	0.058	0.058	0.000	0.000	0.000
288	A	285	ALA	0	-0.017	-0.014	25.257	0.003	0.003	0.000	0.000	0.000
289	A	286	ILE	0	-0.021	-0.018	21.050	0.001	0.001	0.000	0.000	0.000
290	A	287	ASP	-1	-0.832	-0.889	21.828	0.119	0.119	0.000	0.000	0.000
291	A	288	TYR	0	-0.028	-0.028	23.069	0.007	0.007	0.000	0.000	0.000
292	A	289	ILE	0	-0.014	-0.011	18.217	0.005	0.005	0.000	0.000	0.000
293	A	290	SER	0	-0.009	-0.007	17.865	0.009	0.009	0.000	0.000	0.000
294	A	291	ARG	1	0.878	0.927	18.126	-0.070	-0.070	0.000	0.000	0.000
295	A	292	THR	0	-0.021	-0.026	19.384	0.009	0.009	0.000	0.000	0.000
296	A	293	ILE	0	0.000	-0.004	13.397	0.001	0.001	0.000	0.000	0.000
297	A	294	THR	0	-0.032	-0.008	14.949	0.046	0.046	0.000	0.000	0.000
298	A	295	GLN	0	0.019	0.003	16.299	0.013	0.013	0.000	0.000	0.000
299	A	296	LEU	0	-0.016	0.005	15.030	-0.004	-0.004	0.000	0.000	0.000
300	A	297	GLU	-1	-0.871	-0.892	9.679	0.498	0.498	0.000	0.000	0.000
301	A	298	LYS	1	0.885	0.939	13.101	-0.230	-0.230	0.000	0.000	0.000
302	A	299	GLY	0	-0.013	0.012	15.848	-0.020	-0.020	0.000	0.000	0.000
303	A	300	GLU	-1	-0.980	-0.990	17.683	0.149	0.149	0.000	0.000	0.000
304	A	301	PRO	0	-0.028	-0.028	20.675	-0.009	-0.009	0.000	0.000	0.000
305	A	302	VAL	0	0.020	0.030	19.866	0.006	0.006	0.000	0.000	0.000
306	A	303	THR	0	-0.028	-0.024	23.123	-0.010	-0.010	0.000	0.000	0.000
307	A	304	GLY	0	0.062	0.039	24.819	0.003	0.003	0.000	0.000	0.000
308	A	305	GLN	0	-0.028	-0.013	22.955	-0.014	-0.014	0.000	0.000	0.000
309	A	306	VAL	0	-0.049	-0.037	25.379	0.002	0.002	0.000	0.000	0.000
310	A	307	ASP	-1	-0.877	-0.938	26.470	-0.027	-0.027	0.000	0.000	0.000
311	A	308	ARG	1	0.803	0.903	21.913	0.075	0.075	0.000	0.000	0.000
312	A	309	ALA	0	0.007	0.014	28.623	-0.005	-0.005	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)