FMO DATABASE

FMODB ID: 6YY3Z

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	OptHSide
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	-4439783.29394
FMO2-HF: Nuclear repulsion	4318065.242872
FMO2-HF: Total energy	-121718.051069
FMO2-MP2: Total energy	-122076.028129

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.
4.673	-5.495	0.278	11.885	-1.996	0.003

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 : -0.017 / q_NPA : -0.004

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	0	ALA	0	-0.034	-0.006	2.914	6.080	-4.248	0.279	11.906	-1.858	0.003
4	A	1	MET	0	0.035	0.041	4.316	-1.180	-1.020	-0.001	-0.021	-0.138	0.000
5	A	2	GLU	-1	-0.804	-0.880	5.706	0.552	0.552	0.000	0.000	0.000	0.000
6	A	3	ILE	0	0.000	0.005	8.019	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.005	0.007	11.777	0.015	0.015	0.000	0.000	0.000	0.000
8	A	5	PHE	0	0.012	-0.004	14.311	0.001	0.001	0.000	0.000	0.000	0.000
9	A	6	TYR	0	0.015	0.004	18.006	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	7	HIS	0	0.066	0.019	21.222	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	8	PRO	0	-0.028	0.009	24.861	0.002	0.002	0.000	0.000	0.000	0.000
12	A	9	THR	0	0.009	-0.010	28.006	0.000	0.000	0.000	0.000	0.000	0.000
13	A	10	PHE	0	-0.007	0.011	26.273	0.003	0.003	0.000	0.000	0.000	0.000
14	A	11	ASN	0	0.031	0.008	26.787	0.006	0.006	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.076	0.029	21.967	0.009	0.009	0.000	0.000	0.000	0.000
16	A	13	ALA	0	0.030	0.019	22.037	0.013	0.013	0.000	0.000	0.000	0.000
17	A	14	TRP	0	-0.009	-0.009	22.768	0.017	0.017	0.000	0.000	0.000	0.000
18	A	15	TRP	0	0.023	-0.011	21.821	0.010	0.010	0.000	0.000	0.000	0.000
19	A	16	VAL	0	0.018	0.014	17.070	0.012	0.012	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.026	0.022	18.561	0.013	0.013	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.045	-0.027	20.444	0.020	0.020	0.000	0.000	0.000	0.000
22	A	19	LEU	0	0.017	-0.003	16.957	0.008	0.008	0.000	0.000	0.000	0.000
23	A	20	GLU	-1	-0.875	-0.932	15.706	0.296	0.296	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.839	0.915	17.144	-0.147	-0.147	0.000	0.000	0.000	0.000
25	A	22	ALA	0	-0.031	0.004	19.394	0.004	0.004	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.036	-0.020	14.261	0.003	0.003	0.000	0.000	0.000	0.000
27	A	24	PRO	0	0.029	0.015	14.427	0.050	0.050	0.000	0.000	0.000	0.000
28	A	25	HIS	0	-0.045	-0.017	10.854	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	26	ALA	0	-0.031	-0.014	9.982	0.237	0.237	0.000	0.000	0.000	0.000
30	A	27	ARG	1	0.843	0.915	5.351	-1.494	-1.494	0.000	0.000	0.000	0.000
31	A	28	VAL	0	0.005	0.005	10.532	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	29	ARG	1	0.764	0.852	9.415	0.071	0.071	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.823	-0.899	14.956	0.035	0.035	0.000	0.000	0.000	0.000
34	A	31	TRP	0	-0.044	-0.032	15.816	0.007	0.007	0.000	0.000	0.000	0.000
35	A	32	LYS	1	0.831	0.891	17.878	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	33	VAL	0	0.046	0.004	19.324	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.010	0.011	20.039	0.008	0.008	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.805	-0.864	13.821	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	36	ASN	0	0.001	-0.010	14.664	0.005	0.005	0.000	0.000	0.000	0.000
40	A	37	ASN	0	-0.020	-0.004	9.992	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	38	PRO	0	0.038	0.018	6.622	0.071	0.071	0.000	0.000	0.000	0.000
42	A	39	ALA	0	0.006	-0.001	8.652	0.128	0.128	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.803	-0.884	6.631	-0.457	-0.457	0.000	0.000	0.000	0.000
44	A	41	TYR	0	-0.022	-0.052	9.486	0.002	0.002	0.000	0.000	0.000	0.000
45	A	42	ALA	0	0.012	0.009	12.977	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	LEU	0	-0.013	0.009	15.796	0.009	0.009	0.000	0.000	0.000	0.000
47	A	44	VAL	0	0.017	-0.008	18.862	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	45	TRP	0	0.016	0.012	21.761	0.003	0.003	0.000	0.000	0.000	0.000
49	A	46	GLN	0	-0.022	-0.020	25.487	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	47	PRO	0	0.056	0.049	22.302	0.001	0.001	0.000	0.000	0.000	0.000
51	A	48	PRO	0	0.030	0.023	22.833	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	49	VAL	0	0.046	0.001	22.945	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	50	GLU	-1	-0.876	-0.948	21.687	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	51	MET	0	-0.035	0.008	17.447	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	52	LEU	0	-0.033	-0.037	17.381	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.035	0.024	18.415	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	54	GLY	0	-0.008	0.003	18.014	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	55	ARG	1	0.803	0.916	11.616	0.173	0.173	0.000	0.000	0.000	0.000
59	A	56	ARG	1	0.887	0.942	11.602	0.372	0.372	0.000	0.000	0.000	0.000
60	A	57	LEU	0	-0.010	-0.013	11.298	-0.069	-0.069	0.000	0.000	0.000	0.000
61	A	58	LYS	1	0.836	0.896	7.712	-0.365	-0.365	0.000	0.000	0.000	0.000
62	A	59	ALA	0	-0.005	-0.003	13.319	0.037	0.037	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.022	0.000	15.674	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	61	PHE	0	0.012	-0.005	16.498	0.009	0.009	0.000	0.000	0.000	0.000
65	A	62	VAL	0	-0.006	-0.011	20.620	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	63	LEU	0	-0.029	-0.018	21.731	0.009	0.009	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.019	0.001	25.158	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.007	0.009	28.255	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	66	GLY	0	-0.004	-0.010	30.947	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	67	VAL	0	0.041	-0.001	27.515	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	ASP	-1	-0.785	-0.863	30.156	0.001	0.001	0.000	0.000	0.000	0.000
72	A	69	ALA	0	0.022	0.009	31.104	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	70	ILE	0	0.026	0.008	24.617	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	71	LEU	0	0.062	0.031	27.944	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.001	0.004	29.515	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	73	LYS	1	0.870	0.928	27.169	0.026	0.026	0.000	0.000	0.000	0.000
77	A	74	LEU	0	0.003	-0.021	23.556	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	75	ASN	0	-0.028	-0.010	27.502	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	76	ALA	0	-0.042	-0.011	30.680	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	HIS	1	0.782	0.885	27.436	0.052	0.052	0.000	0.000	0.000	0.000
81	A	78	PRO	0	0.032	0.019	26.823	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	79	GLU	-1	-0.853	-0.916	24.633	-0.082	-0.082	0.000	0.000	0.000	0.000
83	A	80	MET	0	-0.051	-0.011	22.948	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	81	LEU	0	-0.002	-0.019	18.192	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	82	ASP	-1	-0.786	-0.845	18.684	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	83	ALA	0	0.009	-0.024	20.640	0.008	0.008	0.000	0.000	0.000	0.000
87	A	84	SER	0	-0.069	-0.042	19.026	0.009	0.009	0.000	0.000	0.000	0.000
88	A	85	ILE	0	-0.056	-0.021	16.451	0.009	0.009	0.000	0.000	0.000	0.000
89	A	86	PRO	0	0.004	0.024	17.336	0.011	0.011	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.015	0.002	19.542	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	88	PHE	0	0.035	0.004	19.201	0.006	0.006	0.000	0.000	0.000	0.000
92	A	89	ARG	1	0.780	0.890	23.332	-0.043	-0.043	0.000	0.000	0.000	0.000
93	A	90	LEU	0	0.009	0.019	24.352	0.006	0.006	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.799	-0.924	27.266	0.077	0.077	0.000	0.000	0.000	0.000
95	A	92	ASP	-1	-0.870	-0.911	29.784	0.053	0.053	0.000	0.000	0.000	0.000
96	A	93	THR	0	-0.088	-0.043	32.588	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	94	GLY	0	0.054	0.021	32.904	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	95	MET	0	-0.036	-0.022	33.809	0.004	0.004	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.000	-0.005	36.530	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	97	LEU	0	0.033	0.026	39.344	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	98	GLN	0	0.014	-0.003	34.925	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	99	MET	0	0.020	0.016	39.251	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	100	GLN	0	-0.064	-0.043	42.393	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	GLU	-1	-0.892	-0.943	41.835	0.043	0.043	0.000	0.000	0.000	0.000
105	A	102	TYR	0	-0.009	-0.020	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	103	ALA	0	0.013	-0.010	45.840	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	104	VAL	0	-0.010	-0.006	48.236	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	105	SER	0	0.008	0.004	49.167	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	106	GLN	0	0.017	0.000	50.055	0.000	0.000	0.000	0.000	0.000	0.000
110	A	107	VAL	0	0.011	0.010	51.803	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.012	-0.006	53.673	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	109	HIS	0	-0.010	0.005	54.237	0.000	0.000	0.000	0.000	0.000	0.000
113	A	110	TRP	0	-0.028	-0.023	52.086	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	PHE	0	-0.020	0.004	57.752	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	112	ARG	1	0.894	0.938	59.399	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	113	ARG	1	0.857	0.915	60.900	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	114	PHE	0	0.021	0.009	56.694	0.000	0.000	0.000	0.000	0.000	0.000
118	A	115	ASP	-1	-0.823	-0.905	57.798	0.016	0.016	0.000	0.000	0.000	0.000
119	A	116	ASP	-1	-0.773	-0.877	59.386	0.014	0.014	0.000	0.000	0.000	0.000
120	A	117	TYR	0	-0.004	-0.008	62.506	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	118	GLN	0	-0.013	0.006	55.908	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	119	ALA	0	-0.004	-0.001	61.382	0.000	0.000	0.000	0.000	0.000	0.000
123	A	120	LEU	0	-0.002	-0.008	63.481	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.925	0.965	60.852	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	122	ASN	0	-0.060	-0.036	60.148	0.000	0.000	0.000	0.000	0.000	0.000
126	A	123	GLN	0	-0.009	0.008	64.572	0.000	0.000	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.049	-0.018	67.615	0.000	0.000	0.000	0.000	0.000	0.000
128	A	125	LEU	0	-0.005	0.003	69.264	0.000	0.000	0.000	0.000	0.000	0.000
129	A	126	TRP	0	-0.002	0.002	69.589	0.001	0.001	0.000	0.000	0.000	0.000
130	A	127	LYS	1	0.953	0.958	70.356	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	128	PRO	0	0.013	0.011	69.884	0.000	0.000	0.000	0.000	0.000	0.000
132	A	129	LEU	0	-0.021	-0.009	66.333	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	130	PRO	0	-0.015	-0.012	69.735	0.000	0.000	0.000	0.000	0.000	0.000
134	A	131	GLU	-1	-0.951	-0.964	66.345	0.016	0.016	0.000	0.000	0.000	0.000
135	A	132	TYR	0	-0.032	-0.010	62.949	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	133	THR	0	0.035	0.018	65.570	0.001	0.001	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.893	0.916	59.663	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	135	GLU	-1	-0.902	-0.954	62.618	0.015	0.015	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.811	-0.878	64.127	0.013	0.013	0.000	0.000	0.000	0.000
140	A	137	PHE	0	-0.029	-0.026	57.677	0.000	0.000	0.000	0.000	0.000	0.000
141	A	138	SER	0	0.001	-0.018	59.380	0.001	0.001	0.000	0.000	0.000	0.000
142	A	139	VAL	0	0.010	-0.002	52.774	0.000	0.000	0.000	0.000	0.000	0.000
143	A	140	GLY	0	0.054	0.016	54.197	0.000	0.000	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.036	-0.015	47.772	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	MET	0	-0.020	0.004	48.792	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	143	GLY	0	0.027	0.001	45.187	0.001	0.001	0.000	0.000	0.000	0.000
147	A	144	ALA	0	-0.033	-0.011	44.448	0.001	0.001	0.000	0.000	0.000	0.000
148	A	145	GLY	0	0.017	-0.004	41.065	0.000	0.000	0.000	0.000	0.000	0.000
149	A	146	VAL	0	0.053	0.006	37.730	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	147	LEU	0	0.039	0.038	37.738	0.000	0.000	0.000	0.000	0.000	0.000
151	A	148	GLY	0	0.076	0.033	41.537	0.000	0.000	0.000	0.000	0.000	0.000
152	A	149	ALA	0	0.001	0.003	44.095	0.000	0.000	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.797	0.881	41.414	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	151	VAL	0	0.032	0.019	44.455	0.000	0.000	0.000	0.000	0.000	0.000
155	A	152	ALA	0	0.045	0.006	46.843	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	153	GLU	-1	-0.817	-0.889	46.329	0.035	0.035	0.000	0.000	0.000	0.000
157	A	154	SER	0	-0.031	-0.023	47.775	0.000	0.000	0.000	0.000	0.000	0.000
158	A	155	LEU	0	0.020	-0.003	49.788	0.000	0.000	0.000	0.000	0.000	0.000
159	A	156	GLN	0	-0.019	-0.015	52.476	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	157	ALA	0	-0.003	0.014	52.903	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	158	TRP	0	-0.049	-0.016	52.378	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	159	GLY	0	0.020	0.009	56.827	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	160	PHE	0	-0.044	-0.004	55.832	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	161	PRO	0	0.021	0.016	57.863	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	LEU	0	-0.002	0.012	52.369	0.000	0.000	0.000	0.000	0.000	0.000
166	A	163	ARG	1	0.819	0.903	55.246	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	164	CYS	0	-0.019	-0.005	50.186	0.001	0.001	0.000	0.000	0.000	0.000
168	A	165	TRP	0	0.024	0.013	49.132	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	166	SER	0	-0.024	-0.017	47.342	0.001	0.001	0.000	0.000	0.000	0.000
170	A	167	ARG	1	0.922	0.946	42.979	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	168	SER	0	-0.001	0.004	46.108	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	169	ARG	1	0.915	0.949	48.420	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	170	LYS	1	0.932	0.959	43.664	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	171	SER	0	0.017	0.003	49.617	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	172	TRP	0	-0.022	0.003	45.520	0.001	0.001	0.000	0.000	0.000	0.000
176	A	173	PRO	0	0.038	0.003	50.214	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	174	GLY	0	0.027	0.024	53.216	0.001	0.001	0.000	0.000	0.000	0.000
178	A	175	VAL	0	-0.036	-0.008	51.933	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	GLU	-1	-0.808	-0.844	55.128	0.012	0.012	0.000	0.000	0.000	0.000
180	A	177	SER	0	-0.011	-0.023	52.228	0.000	0.000	0.000	0.000	0.000	0.000
181	A	178	TYR	0	-0.032	-0.036	54.042	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	VAL	0	-0.059	-0.054	51.531	0.001	0.001	0.000	0.000	0.000	0.000
183	A	180	GLY	0	0.063	0.039	52.218	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.901	0.946	50.042	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.881	-0.944	54.975	0.004	0.004	0.000	0.000	0.000	0.000
186	A	183	GLU	-1	-0.812	-0.889	56.680	0.009	0.009	0.000	0.000	0.000	0.000
187	A	184	LEU	0	-0.028	-0.005	53.551	0.001	0.001	0.000	0.000	0.000	0.000
188	A	185	ARG	1	0.969	0.991	56.686	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	186	ALA	0	0.009	0.007	60.105	0.000	0.000	0.000	0.000	0.000	0.000
190	A	187	PHE	0	0.018	0.013	52.926	0.001	0.001	0.000	0.000	0.000	0.000
191	A	188	LEU	0	-0.025	-0.005	55.058	0.001	0.001	0.000	0.000	0.000	0.000
192	A	189	ASN	0	-0.008	-0.026	58.593	0.000	0.000	0.000	0.000	0.000	0.000
193	A	190	GLN	0	-0.025	-0.002	61.083	0.001	0.001	0.000	0.000	0.000	0.000
194	A	191	THR	0	-0.057	-0.003	55.652	0.001	0.001	0.000	0.000	0.000	0.000
195	A	192	ARG	1	0.810	0.911	59.062	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	193	VAL	0	0.010	-0.009	53.542	0.000	0.000	0.000	0.000	0.000	0.000
197	A	194	LEU	0	0.011	0.010	52.068	0.000	0.000	0.000	0.000	0.000	0.000
198	A	195	ILE	0	-0.005	-0.010	47.551	0.000	0.000	0.000	0.000	0.000	0.000
199	A	196	ASN	0	-0.019	-0.027	45.480	0.000	0.000	0.000	0.000	0.000	0.000
200	A	197	LEU	0	-0.005	-0.026	42.567	0.001	0.001	0.000	0.000	0.000	0.000
201	A	198	LEU	0	-0.022	0.004	42.817	0.001	0.001	0.000	0.000	0.000	0.000
202	A	199	PRO	0	0.024	0.015	38.410	0.000	0.000	0.000	0.000	0.000	0.000
203	A	200	ASN	0	0.012	0.001	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.019	-0.026	40.287	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	202	ALA	0	0.071	0.028	42.003	0.000	0.000	0.000	0.000	0.000	0.000
206	A	203	GLN	0	0.027	0.018	43.535	0.001	0.001	0.000	0.000	0.000	0.000
207	A	204	THR	0	0.027	0.025	44.208	0.001	0.001	0.000	0.000	0.000	0.000
208	A	205	VAL	0	-0.040	-0.010	43.423	0.001	0.001	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.040	0.019	46.047	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	207	ILE	0	-0.058	-0.021	48.272	0.000	0.000	0.000	0.000	0.000	0.000
211	A	208	ILE	0	-0.008	-0.004	49.020	0.000	0.000	0.000	0.000	0.000	0.000
212	A	209	ASN	0	0.010	-0.004	51.749	0.000	0.000	0.000	0.000	0.000	0.000
213	A	210	SER	0	0.034	-0.010	54.251	0.001	0.001	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.944	-0.944	57.040	0.002	0.002	0.000	0.000	0.000	0.000
215	A	212	LEU	0	-0.061	-0.036	52.751	0.000	0.000	0.000	0.000	0.000	0.000
216	A	213	LEU	0	-0.015	-0.029	54.837	0.001	0.001	0.000	0.000	0.000	0.000
217	A	214	ASP	-1	-0.889	-0.954	58.135	0.005	0.005	0.000	0.000	0.000	0.000
218	A	215	GLN	0	-0.097	-0.049	59.673	0.000	0.000	0.000	0.000	0.000	0.000
219	A	216	LEU	0	-0.012	0.015	56.229	0.001	0.001	0.000	0.000	0.000	0.000
220	A	217	PRO	0	-0.020	0.010	60.675	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	218	ASP	-1	-0.828	-0.921	62.547	0.008	0.008	0.000	0.000	0.000	0.000
222	A	219	GLY	0	-0.037	-0.009	63.188	0.000	0.000	0.000	0.000	0.000	0.000
223	A	220	ALA	0	-0.001	0.013	58.683	0.001	0.001	0.000	0.000	0.000	0.000
224	A	221	TYR	0	0.000	-0.010	55.522	0.000	0.000	0.000	0.000	0.000	0.000
225	A	222	VAL	0	0.015	0.014	50.832	0.000	0.000	0.000	0.000	0.000	0.000
226	A	223	LEU	0	0.008	0.013	47.436	0.001	0.001	0.000	0.000	0.000	0.000
227	A	224	ASN	0	-0.022	-0.025	45.158	0.000	0.000	0.000	0.000	0.000	0.000
228	A	225	LEU	0	0.039	0.007	42.975	0.001	0.001	0.000	0.000	0.000	0.000
229	A	226	ALA	0	-0.006	0.022	41.152	0.002	0.002	0.000	0.000	0.000	0.000
230	A	227	ARG	1	0.790	0.854	35.864	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	228	GLY	0	0.070	0.038	41.210	0.000	0.000	0.000	0.000	0.000	0.000
232	A	229	VAL	0	0.028	0.006	41.465	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	230	HIS	0	-0.063	-0.020	42.474	0.000	0.000	0.000	0.000	0.000	0.000
234	A	231	VAL	0	-0.019	-0.008	46.037	0.000	0.000	0.000	0.000	0.000	0.000
235	A	232	GLN	0	0.033	0.033	48.345	0.000	0.000	0.000	0.000	0.000	0.000
236	A	233	GLU	-1	-0.810	-0.919	46.587	0.008	0.008	0.000	0.000	0.000	0.000
237	A	234	ALA	0	0.003	0.006	51.319	0.001	0.001	0.000	0.000	0.000	0.000
238	A	235	ASP	-1	-0.781	-0.885	54.444	0.003	0.003	0.000	0.000	0.000	0.000
239	A	236	LEU	0	-0.022	-0.004	51.350	0.000	0.000	0.000	0.000	0.000	0.000
240	A	237	LEU	0	0.006	-0.006	53.478	0.000	0.000	0.000	0.000	0.000	0.000
241	A	238	ALA	0	0.048	0.041	56.648	0.000	0.000	0.000	0.000	0.000	0.000
242	A	239	ALA	0	0.023	0.014	58.009	0.000	0.000	0.000	0.000	0.000	0.000
243	A	240	LEU	0	-0.056	-0.022	55.111	0.000	0.000	0.000	0.000	0.000	0.000
244	A	241	ASP	-1	-0.881	-0.919	59.643	0.008	0.008	0.000	0.000	0.000	0.000
245	A	242	SER	0	-0.070	-0.037	62.326	0.000	0.000	0.000	0.000	0.000	0.000
246	A	243	GLY	0	-0.015	0.003	63.293	0.000	0.000	0.000	0.000	0.000	0.000
247	A	244	LYS	1	0.827	0.921	60.633	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	245	LEU	0	-0.036	-0.022	55.949	0.001	0.001	0.000	0.000	0.000	0.000
249	A	246	LYS	1	0.832	0.912	59.997	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	247	GLY	0	0.008	-0.006	57.167	0.000	0.000	0.000	0.000	0.000	0.000
251	A	248	ALA	0	0.007	0.006	52.397	0.000	0.000	0.000	0.000	0.000	0.000
252	A	249	MET	0	-0.053	-0.007	47.278	0.000	0.000	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.011	-0.003	46.697	0.000	0.000	0.000	0.000	0.000	0.000
254	A	251	ASP	-1	-0.714	-0.818	40.622	0.028	0.028	0.000	0.000	0.000	0.000
255	A	252	VAL	0	-0.047	-0.018	40.142	0.001	0.001	0.000	0.000	0.000	0.000
256	A	253	PHE	0	0.012	-0.016	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.059	-0.040	41.656	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	255	GLN	0	-0.029	-0.020	40.412	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	256	GLU	-1	-0.807	-0.862	37.835	0.018	0.018	0.000	0.000	0.000	0.000
260	A	257	PRO	0	0.013	-0.027	36.786	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	258	LEU	0	-0.016	0.023	39.847	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	259	PRO	0	0.035	0.017	43.353	0.001	0.001	0.000	0.000	0.000	0.000
263	A	260	GLN	0	0.040	0.014	44.914	0.000	0.000	0.000	0.000	0.000	0.000
264	A	261	GLU	-1	-0.880	-0.948	47.187	0.007	0.007	0.000	0.000	0.000	0.000
265	A	262	SER	0	-0.006	0.008	48.214	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	263	PRO	0	0.005	-0.018	50.097	0.001	0.001	0.000	0.000	0.000	0.000
267	A	264	LEU	0	0.028	0.020	48.500	0.001	0.001	0.000	0.000	0.000	0.000
268	A	265	TRP	0	-0.062	-0.042	44.223	0.002	0.002	0.000	0.000	0.000	0.000
269	A	266	ARG	1	0.854	0.920	50.966	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	267	HIS	0	-0.030	-0.015	54.380	0.001	0.001	0.000	0.000	0.000	0.000
271	A	268	PRO	0	-0.009	-0.005	55.332	0.001	0.001	0.000	0.000	0.000	0.000
272	A	269	ARG	1	0.792	0.876	57.277	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	270	VAL	0	0.013	0.017	51.013	0.000	0.000	0.000	0.000	0.000	0.000
274	A	271	ALA	0	0.008	0.010	50.697	0.000	0.000	0.000	0.000	0.000	0.000
275	A	272	MET	0	-0.035	-0.022	46.594	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	273	THR	0	-0.012	-0.026	42.971	0.001	0.001	0.000	0.000	0.000	0.000
277	A	274	PRO	0	-0.017	-0.004	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	275	HIS	1	0.819	0.893	37.300	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	276	ILE	0	-0.068	-0.053	36.929	0.002	0.002	0.000	0.000	0.000	0.000
280	A	277	ALA	0	-0.033	-0.006	38.551	0.002	0.002	0.000	0.000	0.000	0.000
281	A	278	ALA	0	-0.011	-0.027	37.206	0.002	0.002	0.000	0.000	0.000	0.000
282	A	279	VAL	0	0.012	0.024	31.797	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	280	THR	0	0.022	0.014	29.345	0.001	0.001	0.000	0.000	0.000	0.000
284	A	281	ARG	1	0.921	0.960	30.438	-0.059	-0.059	0.000	0.000	0.000	0.000
285	A	282	PRO	0	0.032	0.015	26.567	0.004	0.004	0.000	0.000	0.000	0.000
286	A	283	ALA	0	0.010	0.007	25.922	0.008	0.008	0.000	0.000	0.000	0.000
287	A	284	GLU	-1	-0.856	-0.921	26.454	0.082	0.082	0.000	0.000	0.000	0.000
288	A	285	ALA	0	0.006	-0.003	25.251	0.005	0.005	0.000	0.000	0.000	0.000
289	A	286	ILE	0	-0.023	-0.019	21.079	0.004	0.004	0.000	0.000	0.000	0.000
290	A	287	ASP	-1	-0.818	-0.879	21.757	0.163	0.163	0.000	0.000	0.000	0.000
291	A	288	TYR	0	-0.003	-0.020	23.110	0.009	0.009	0.000	0.000	0.000	0.000
292	A	289	ILE	0	-0.031	-0.013	18.111	0.006	0.006	0.000	0.000	0.000	0.000
293	A	290	SER	0	-0.002	-0.013	17.818	0.013	0.013	0.000	0.000	0.000	0.000
294	A	291	ARG	1	0.842	0.932	18.383	-0.096	-0.096	0.000	0.000	0.000	0.000
295	A	292	THR	0	-0.014	-0.024	19.737	0.006	0.006	0.000	0.000	0.000	0.000
296	A	293	ILE	0	-0.006	-0.008	13.661	0.001	0.001	0.000	0.000	0.000	0.000
297	A	294	THR	0	-0.037	-0.021	15.198	0.049	0.049	0.000	0.000	0.000	0.000
298	A	295	GLN	0	-0.002	-0.002	16.548	0.012	0.012	0.000	0.000	0.000	0.000
299	A	296	LEU	0	-0.010	0.010	15.195	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	297	GLU	-1	-0.832	-0.885	9.716	0.604	0.604	0.000	0.000	0.000	0.000
301	A	298	LYS	1	0.775	0.872	13.322	-0.236	-0.236	0.000	0.000	0.000	0.000
302	A	299	GLY	0	-0.012	0.011	16.057	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	300	GLU	-1	-0.886	-0.926	17.854	0.194	0.194	0.000	0.000	0.000	0.000
304	A	301	PRO	0	-0.013	-0.023	20.871	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	302	VAL	0	0.015	0.026	20.064	0.008	0.008	0.000	0.000	0.000	0.000
306	A	303	THR	0	0.016	-0.001	23.333	-0.011	-0.011	0.000	0.000	0.000	0.000
307	A	304	GLY	0	0.023	0.016	25.036	0.006	0.006	0.000	0.000	0.000	0.000
308	A	305	GLN	0	-0.037	-0.014	22.564	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	306	VAL	0	-0.061	-0.037	25.464	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	307	ASP	-1	-0.864	-0.934	26.561	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	308	ARG	1	0.775	0.885	21.669	0.062	0.062	0.000	0.000	0.000	0.000
312	A	309	ALA	0	0.004	0.016	28.626	-0.006	-0.006	0.000	0.000	0.000	0.000

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