FMO DATABASE

FMODB ID: 4J75N

Calculation Name: 4IMH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IMH

Chain ID: A

ChEMBL ID:

UniProt ID: O68880

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:

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5335546.03581
FMO2-HF: Nuclear repulsion	5202549.940401
FMO2-HF: Total energy	-132996.095409
FMO2-MP2: Total energy	-133390.56872

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:8:SER)

Summations of interaction energy for fragment #1(A:8: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.
0.442	2.309	-0.017	-0.939	-0.911	0.004

Interaction energy analysis for fragmet #1(A:8: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 : -0.009

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	10	SER	0	-0.053	-0.049	3.849	2.338	4.205	-0.017	-0.939	-0.911	0.004
4	A	11	PRO	0	0.071	0.005	6.393	-0.168	-0.168	0.000	0.000	0.000	0.000
5	A	12	ALA	0	0.008	0.011	9.492	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.855	-0.896	6.000	-3.260	-3.260	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.022	0.025	7.561	0.020	0.020	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.033	0.012	9.264	0.080	0.080	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.832	0.893	12.557	0.837	0.837	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.023	0.014	10.181	0.063	0.063	0.000	0.000	0.000	0.000
11	A	18	TRP	0	0.029	0.007	12.270	0.119	0.119	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.014	-0.006	14.086	0.089	0.089	0.000	0.000	0.000	0.000
13	A	20	ASP	-1	-0.835	-0.905	15.162	-0.607	-0.607	0.000	0.000	0.000	0.000
14	A	21	LEU	0	0.007	0.004	13.630	0.057	0.057	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.814	0.893	17.390	0.255	0.255	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.042	-0.013	20.048	0.034	0.034	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.961	-0.977	18.668	-0.338	-0.338	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.886	0.943	19.185	0.274	0.274	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.051	0.029	22.055	0.005	0.005	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.035	-0.015	24.126	0.005	0.005	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.086	-0.023	17.173	0.016	0.016	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.998	1.002	21.180	0.061	0.061	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.019	-0.001	17.610	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.835	0.904	16.449	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.848	-0.942	16.595	-0.087	-0.087	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.013	-0.016	15.398	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.014	0.010	12.247	-0.072	-0.072	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.038	0.022	11.429	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.057	-0.034	12.468	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.041	-0.010	9.173	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.100	-0.039	7.104	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.017	-0.001	6.466	0.099	0.099	0.000	0.000	0.000	0.000
33	A	40	SER	0	-0.001	-0.028	8.981	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.825	-0.940	12.105	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.012	0.008	14.745	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.817	-0.878	7.819	0.882	0.882	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.011	0.003	11.435	-0.050	-0.050	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.017	-0.005	12.549	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.001	0.008	12.636	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.109	-0.073	11.264	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.761	0.828	13.124	0.027	0.027	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.027	-0.011	16.270	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	50	GLY	0	-0.039	-0.008	17.275	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.090	-0.036	16.405	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.804	-0.878	20.463	-0.119	-0.119	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.020	-0.003	19.438	0.014	0.014	0.000	0.000	0.000	0.000
47	A	54	VAL	0	0.011	0.003	21.176	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.882	0.926	16.024	-0.287	-0.287	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.012	-0.002	21.172	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.849	0.896	22.960	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.011	0.023	22.809	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.855	-0.920	25.208	0.090	0.090	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.057	0.011	23.828	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.002	-0.004	30.317	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.004	0.015	32.178	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.006	-0.020	27.512	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.013	-0.015	30.276	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.005	-0.002	33.345	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.035	0.032	33.906	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.017	0.001	30.493	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.023	0.019	34.657	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.890	-0.942	37.612	0.023	0.023	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.018	-0.005	32.815	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	GLY	0	0.004	0.016	37.388	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	PRO	0	-0.041	-0.025	38.466	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	ILE	0	-0.006	0.027	33.981	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.009	0.012	30.310	0.002	0.002	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.002	0.017	31.534	0.002	0.002	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.031	0.003	26.398	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.012	-0.019	27.842	0.010	0.010	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.849	0.925	23.469	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	79	ASN	0	0.010	0.002	25.432	0.006	0.006	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.785	-0.873	21.420	0.002	0.002	0.000	0.000	0.000	0.000
74	A	81	HIS	0	-0.026	-0.020	24.875	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	82	CYS	0	-0.033	0.004	28.318	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	83	VAL	0	-0.019	-0.013	27.531	0.007	0.007	0.000	0.000	0.000	0.000
77	A	84	HIS	0	0.057	0.035	30.112	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.882	-0.950	30.915	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	86	ARG	1	0.784	0.877	33.577	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.864	0.936	35.857	0.016	0.016	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.110	0.041	38.187	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.034	-0.013	38.287	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.004	-0.016	31.666	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.851	0.932	37.515	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.868	-0.943	40.338	0.024	0.024	0.000	0.000	0.000	0.000
86	A	93	VAL	0	0.001	-0.010	35.992	0.002	0.002	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.042	-0.015	38.543	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.038	0.007	34.146	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.028	-0.020	36.441	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.055	0.019	37.123	0.003	0.003	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.026	-0.010	35.501	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.041	0.016	33.219	0.008	0.008	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.059	-0.032	30.062	0.011	0.011	0.000	0.000	0.000	0.000
94	A	101	MET	0	-0.018	-0.002	32.122	0.002	0.002	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.031	0.020	34.053	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.053	-0.026	35.032	0.000	0.000	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.006	0.006	35.331	0.000	0.000	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.022	0.020	38.186	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.007	-0.012	41.202	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	107	PRO	0	-0.029	-0.027	43.076	0.001	0.001	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.863	-0.907	41.196	0.007	0.007	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.020	0.008	35.949	0.001	0.001	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.768	-0.849	37.727	0.034	0.034	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.043	-0.029	32.298	0.001	0.001	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.756	0.852	34.546	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.036	0.020	30.837	0.003	0.003	0.000	0.000	0.000	0.000
107	A	114	PHE	0	-0.001	-0.010	29.506	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.010	-0.001	28.229	0.009	0.009	0.000	0.000	0.000	0.000
109	A	116	GLY	0	-0.001	0.012	27.066	0.010	0.010	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.020	-0.008	23.912	0.017	0.017	0.000	0.000	0.000	0.000
111	A	118	TRP	0	-0.059	-0.040	22.444	0.012	0.012	0.000	0.000	0.000	0.000
112	A	119	ASN	0	-0.072	-0.041	17.370	0.001	0.001	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.002	-0.001	18.193	0.004	0.004	0.000	0.000	0.000	0.000
114	A	121	VAL	0	-0.022	-0.013	20.145	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.022	0.014	16.277	0.002	0.002	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.006	0.010	22.003	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.018	-0.013	20.554	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.006	-0.012	24.089	0.004	0.004	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.781	-0.854	23.018	-0.129	-0.129	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.853	-0.907	25.669	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.026	-0.019	27.052	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.012	-0.024	29.740	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	ARG	1	0.904	0.955	32.317	0.070	0.070	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.059	0.025	32.670	0.007	0.007	0.000	0.000	0.000	0.000
125	A	132	THR	0	-0.042	-0.027	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	133	GLN	0	-0.035	-0.011	27.507	0.002	0.002	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.888	0.948	27.608	0.028	0.028	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.003	0.003	25.589	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.015	0.023	25.775	0.002	0.002	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.015	-0.022	21.677	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	VAL	0	0.039	0.021	22.114	0.014	0.014	0.000	0.000	0.000	0.000
132	A	139	PHE	0	0.016	0.008	17.674	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.697	-0.843	18.497	0.226	0.226	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.011	0.000	17.771	0.061	0.061	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.053	-0.039	15.154	0.026	0.026	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.054	0.030	14.278	0.019	0.019	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.028	-0.023	15.353	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.033	-0.014	17.952	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.025	0.000	20.669	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	147	HIS	0	0.002	-0.015	23.816	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.809	0.897	20.667	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.023	0.025	26.662	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	150	PHE	0	-0.011	-0.018	25.602	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	LEU	0	0.005	0.000	30.508	0.002	0.002	0.000	0.000	0.000	0.000
145	A	152	ALA	0	-0.017	-0.024	33.082	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.942	-0.968	35.787	-0.029	-0.029	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.023	-0.018	39.024	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.005	-0.006	36.438	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.799	-0.869	38.512	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.015	-0.013	34.968	0.003	0.003	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.786	0.862	36.632	0.007	0.007	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.013	0.012	37.501	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	TRP	0	0.011	0.007	27.442	0.006	0.006	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.839	-0.926	31.490	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.002	-0.004	32.723	0.005	0.005	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.009	0.006	30.556	0.006	0.006	0.000	0.000	0.000	0.000
157	A	164	VAL	0	0.030	0.000	27.232	0.009	0.009	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.888	-0.934	29.015	0.030	0.030	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.806	0.904	30.789	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.012	-0.016	28.533	0.008	0.008	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.888	0.964	25.312	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.047	-0.033	22.037	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	ALA	0	-0.013	-0.011	23.883	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.918	-0.953	18.662	0.145	0.145	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.082	-0.053	19.125	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.848	-0.885	13.991	0.285	0.285	0.000	0.000	0.000	0.000
167	A	174	ALA	0	0.005	-0.003	13.353	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	175	VAL	0	-0.053	-0.041	8.274	0.004	0.004	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.035	0.023	11.038	-0.062	-0.062	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.021	-0.008	11.271	0.159	0.159	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.020	-0.003	10.972	-0.113	-0.113	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.017	-0.005	13.945	0.059	0.059	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.929	-0.952	15.347	0.445	0.445	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.010	-0.001	16.246	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.939	0.972	19.409	-0.168	-0.168	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.004	-0.008	22.891	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	184	PRO	0	0.027	0.027	23.164	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	185	ALA	0	-0.047	-0.025	26.160	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.016	0.007	29.734	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.014	0.015	30.921	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.004	0.006	33.334	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.034	0.014	36.921	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.755	-0.860	38.843	0.048	0.048	0.000	0.000	0.000	0.000
184	A	191	ALA	0	-0.025	-0.014	41.586	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	GLN	0	-0.031	-0.015	39.057	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.014	0.013	39.321	0.002	0.002	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.873	-0.929	43.375	0.043	0.043	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.036	0.006	46.797	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	ALA	0	0.005	0.011	47.731	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.039	0.024	48.327	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.005	0.001	43.402	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.786	0.856	47.075	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	200	GLU	-1	-0.972	-0.978	49.744	0.036	0.036	0.000	0.000	0.000	0.000
194	A	201	GLY	0	-0.008	-0.022	48.557	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	202	TRP	0	-0.059	-0.044	43.458	0.001	0.001	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.021	-0.009	48.502	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	204	ALA	0	-0.019	-0.003	51.527	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.002	0.025	45.477	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.879	0.913	49.289	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.738	-0.856	45.967	0.042	0.042	0.000	0.000	0.000	0.000
201	A	208	THR	0	0.063	0.037	44.240	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	HIS	0	-0.032	-0.022	41.638	0.004	0.004	0.000	0.000	0.000	0.000
203	A	210	HIS	0	-0.125	-0.071	41.517	0.005	0.005	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.019	0.011	39.793	0.002	0.002	0.000	0.000	0.000	0.000
205	A	212	HIS	0	0.047	0.010	36.587	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.008	-0.004	38.830	0.003	0.003	0.000	0.000	0.000	0.000
207	A	214	LEU	0	0.020	0.027	40.645	0.002	0.002	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.025	0.015	37.357	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.962	0.979	34.378	-0.097	-0.097	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.865	0.946	38.478	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.032	-0.037	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.027	0.003	37.889	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.008	0.011	37.596	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	GLN	0	0.036	0.004	31.575	0.004	0.004	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.889	0.935	35.042	-0.054	-0.054	0.000	0.000	0.000	0.000
216	A	223	THR	0	0.072	0.032	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.038	-0.041	37.331	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	225	ALA	0	0.012	-0.006	39.127	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.041	-0.012	39.906	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.850	0.897	37.290	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.050	-0.019	42.627	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.005	0.017	45.293	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.036	0.031	47.084	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.054	0.024	49.176	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.788	-0.886	50.662	0.025	0.025	0.000	0.000	0.000	0.000
226	A	233	TRP	0	-0.032	-0.016	48.082	0.000	0.000	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.007	-0.007	44.588	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.839	-0.891	46.355	0.018	0.018	0.000	0.000	0.000	0.000
229	A	236	ARG	1	0.862	0.942	39.234	-0.021	-0.021	0.000	0.000	0.000	0.000
230	A	237	LEU	0	0.013	0.008	43.362	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.829	-0.931	42.846	0.002	0.002	0.000	0.000	0.000	0.000
232	A	239	ASN	0	-0.018	-0.025	37.082	0.002	0.002	0.000	0.000	0.000	0.000
233	A	240	GLY	0	0.039	0.027	40.442	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.826	-0.924	42.194	0.002	0.002	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.028	-0.002	37.994	0.000	0.000	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.007	-0.002	40.733	0.000	0.000	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.854	0.926	42.304	0.001	0.001	0.000	0.000	0.000	0.000
238	A	245	LEU	0	0.002	0.014	44.810	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	PHE	0	0.007	-0.006	39.305	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.865	-0.955	44.572	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.013	0.000	47.176	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	ALA	0	-0.013	-0.017	46.921	0.000	0.000	0.000	0.000	0.000	0.000
243	A	250	ALA	0	-0.048	-0.024	46.914	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	GLU	-1	-1.020	-0.997	48.892	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	252	SER	0	0.022	0.014	52.266	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	GLY	0	-0.036	-0.011	51.124	0.000	0.000	0.000	0.000	0.000	0.000
247	A	254	LEU	0	-0.033	-0.008	49.711	0.001	0.001	0.000	0.000	0.000	0.000
248	A	255	PRO	0	-0.054	-0.022	48.637	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	ILE	0	0.017	-0.002	43.744	0.002	0.002	0.000	0.000	0.000	0.000
250	A	257	MET	0	-0.026	-0.018	42.443	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	VAL	0	0.008	0.008	37.362	0.000	0.000	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.008	-0.008	36.472	0.001	0.001	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.019	-0.007	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.026	0.007	30.282	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	ASN	0	-0.022	-0.004	25.233	0.007	0.007	0.000	0.000	0.000	0.000
256	A	263	ALA	0	0.026	0.006	24.960	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	264	HIS	0	0.001	-0.013	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	265	CYS	0	-0.048	-0.005	27.304	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.002	0.005	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	267	GLN	0	0.002	0.002	32.174	0.004	0.004	0.000	0.000	0.000	0.000
261	A	268	ILE	0	-0.016	-0.017	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	269	HIS	0	0.003	0.033	37.836	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	THR	0	0.028	0.006	40.232	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.009	0.000	43.914	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	272	PRO	0	-0.019	0.005	45.855	0.001	0.001	0.000	0.000	0.000	0.000
266	A	273	VAL	0	-0.016	-0.007	42.564	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	CYS	0	-0.063	-0.044	45.080	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	ASN	0	-0.057	-0.039	43.937	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.023	0.033	42.268	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	LYS	1	0.914	0.954	39.917	0.030	0.030	0.000	0.000	0.000	0.000
271	A	278	TRP	0	0.007	0.014	38.107	0.000	0.000	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.066	-0.047	34.792	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	280	ASP	-1	-0.898	-0.948	34.381	-0.054	-0.054	0.000	0.000	0.000	0.000
274	A	281	ASP	-1	-0.825	-0.901	33.110	-0.028	-0.028	0.000	0.000	0.000	0.000
275	A	282	TRP	0	-0.072	-0.040	27.704	0.005	0.005	0.000	0.000	0.000	0.000
276	A	283	PHE	0	0.015	0.015	34.479	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.024	-0.031	35.012	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	VAL	0	0.036	0.029	37.619	0.000	0.000	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.058	-0.043	37.073	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	287	ASP	-1	-0.692	-0.824	40.266	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	288	PRO	0	-0.019	-0.018	40.839	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	GLU	-1	-0.870	-0.947	40.795	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	290	PHE	0	-0.016	-0.009	36.710	0.003	0.003	0.000	0.000	0.000	0.000
284	A	291	ASN	0	-0.022	-0.003	34.800	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	292	LEU	0	-0.026	-0.004	34.477	0.004	0.004	0.000	0.000	0.000	0.000
286	A	293	HIS	0	-0.039	-0.029	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	294	LEU	0	0.055	0.020	31.723	0.003	0.003	0.000	0.000	0.000	0.000
288	A	295	LYS	1	0.897	0.956	28.706	0.035	0.035	0.000	0.000	0.000	0.000
289	A	296	THR	0	0.006	-0.019	31.606	0.005	0.005	0.000	0.000	0.000	0.000
290	A	297	THR	0	-0.037	-0.025	32.088	0.004	0.004	0.000	0.000	0.000	0.000
291	A	298	GLY	0	-0.016	0.001	30.123	0.001	0.001	0.000	0.000	0.000	0.000
292	A	299	ILE	0	-0.074	-0.039	30.791	0.007	0.007	0.000	0.000	0.000	0.000
293	A	300	ALA	0	-0.002	0.015	32.584	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	301	GLU	-1	-0.874	-0.951	34.570	0.033	0.033	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.015	0.005	37.090	0.002	0.002	0.000	0.000	0.000	0.000
296	A	303	TRP	0	-0.025	-0.023	39.159	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	ARG	1	0.845	0.919	42.336	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.058	-0.040	42.060	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.753	0.851	45.479	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	307	LYS	1	0.857	0.924	42.227	-0.035	-0.035	0.000	0.000	0.000	0.000
301	A	308	PRO	0	-0.002	0.024	48.258	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.042	-0.044	49.573	0.002	0.002	0.000	0.000	0.000	0.000
303	A	310	THR	0	-0.034	-0.044	51.340	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	311	ASP	-1	-0.825	-0.887	51.148	0.028	0.028	0.000	0.000	0.000	0.000
305	A	312	GLY	0	-0.023	-0.008	53.905	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	ILE	0	-0.047	-0.024	51.475	0.001	0.001	0.000	0.000	0.000	0.000
307	A	314	VAL	0	-0.032	-0.009	46.713	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	315	THR	0	-0.014	-0.046	48.145	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	SER	0	-0.018	-0.005	42.658	0.000	0.000	0.000	0.000	0.000	0.000
310	A	317	TRP	0	-0.041	-0.025	42.318	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.789	-0.890	38.319	0.041	0.041	0.000	0.000	0.000	0.000
312	A	319	ALA	0	0.034	0.022	36.043	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	320	PHE	0	-0.010	-0.011	33.245	0.003	0.003	0.000	0.000	0.000	0.000
314	A	321	ASP	-1	-0.700	-0.839	27.518	0.043	0.043	0.000	0.000	0.000	0.000
315	A	322	PRO	0	-0.039	-0.038	28.352	0.002	0.002	0.000	0.000	0.000	0.000
316	A	323	ASP	-1	-0.945	-0.955	25.482	0.065	0.065	0.000	0.000	0.000	0.000
317	A	324	GLY	0	-0.089	-0.041	28.635	0.007	0.007	0.000	0.000	0.000	0.000
318	A	325	GLU	-1	-0.924	-0.961	26.931	0.087	0.087	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.086	-0.045	30.206	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	327	ILE	0	-0.044	-0.016	30.462	0.002	0.002	0.000	0.000	0.000	0.000
321	A	328	VAL	0	0.010	-0.016	32.008	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	GLN	0	-0.029	-0.007	35.142	0.002	0.002	0.000	0.000	0.000	0.000
323	A	330	LEU	0	0.008	0.019	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	PHE	0	0.012	-0.007	40.364	0.002	0.002	0.000	0.000	0.000	0.000
325	A	332	GLY	0	0.093	0.044	44.765	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.063	-0.028	47.313	0.002	0.002	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.817	0.883	47.881	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	335	LYS	1	0.853	0.915	48.513	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	336	PRO	0	0.020	0.001	47.548	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	GLY	0	-0.017	-0.001	49.870	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.863	-0.908	52.576	0.017	0.017	0.000	0.000	0.000	0.000
332	A	339	PRO	0	0.031	0.029	52.792	0.001	0.001	0.000	0.000	0.000	0.000
333	A	340	GLU	-1	-0.769	-0.849	50.125	0.020	0.020	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.831	0.880	52.125	-0.011	-0.011	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.885	-0.952	54.110	0.013	0.013	0.000	0.000	0.000	0.000
336	A	343	ASP	-1	-0.784	-0.866	54.340	0.009	0.009	0.000	0.000	0.000	0.000
337	A	344	TRP	0	0.002	0.007	45.236	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.846	0.919	51.333	-0.018	-0.018	0.000	0.000	0.000	0.000
339	A	346	GLU	-1	-0.938	-0.979	52.964	0.007	0.007	0.000	0.000	0.000	0.000
340	A	347	LEU	0	0.036	0.028	49.083	0.000	0.000	0.000	0.000	0.000	0.000
341	A	348	ALA	0	0.040	0.030	48.332	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	349	GLU	-1	-0.804	-0.892	49.409	0.018	0.018	0.000	0.000	0.000	0.000
343	A	350	SER	0	-0.101	-0.043	51.783	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	351	PHE	0	-0.004	0.003	48.734	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.866	0.930	50.711	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	353	ALA	0	0.038	0.037	48.622	0.000	0.000	0.000	0.000	0.000	0.000
347	A	354	LEU	0	-0.058	-0.031	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)