FMO DATABASE

FMODB ID: KGNJ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5332443.134003
FMO2-HF: Nuclear repulsion	5199448.498711
FMO2-HF: Total energy	-132994.635291
FMO2-MP2: Total energy	-133388.992858

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.
-0.427	0.92	-0.01	-0.629	-0.708	0.001

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 : -0.027 / q_NPA : -0.036

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	-0.019	0.002	3.849	2.740	4.143	-0.009	-0.618	-0.777	0.001
4	A	11	PRO	0	0.081	0.011	6.458	-0.747	-0.747	0.000	0.000	0.000	0.000
5	A	12	ALA	0	0.015	0.018	9.312	-0.243	-0.243	0.000	0.000	0.000	0.000
6	A	13	GLU	-1	-0.927	-0.969	5.190	-0.650	-0.706	-0.001	-0.011	0.069	0.000
7	A	14	LEU	0	0.043	0.034	7.568	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.027	0.009	9.218	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.946	0.961	12.291	0.301	0.301	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.032	0.017	10.183	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	18	TRP	0	0.022	0.001	12.266	0.036	0.036	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.030	-0.023	14.084	0.036	0.036	0.000	0.000	0.000	0.000
13	A	20	ASP	-1	-0.896	-0.942	15.174	-0.325	-0.325	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.008	-0.007	13.786	0.029	0.029	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.855	0.927	17.405	0.199	0.199	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.045	-0.009	20.064	0.026	0.026	0.000	0.000	0.000	0.000
17	A	24	GLU	-1	-0.973	-0.977	18.544	-0.350	-0.350	0.000	0.000	0.000	0.000
18	A	25	ARG	1	0.892	0.941	19.539	0.330	0.330	0.000	0.000	0.000	0.000
19	A	26	PRO	0	0.061	0.036	22.091	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	27	GLN	0	-0.015	-0.009	24.128	0.012	0.012	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.082	-0.026	17.292	0.003	0.003	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.996	0.996	21.200	0.155	0.155	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.034	0.007	17.556	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	31	ARG	1	0.932	0.977	16.462	0.176	0.176	0.000	0.000	0.000	0.000
25	A	32	ASP	-1	-0.882	-0.943	16.630	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.022	-0.022	15.375	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	34	ALA	0	0.019	0.008	12.268	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	35	ALA	0	0.037	0.022	11.476	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.064	-0.036	12.551	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.061	-0.026	9.227	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.072	-0.016	7.114	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.015	0.002	6.395	-0.186	-0.186	0.000	0.000	0.000	0.000
33	A	40	SER	0	-0.002	-0.008	9.005	0.156	0.156	0.000	0.000	0.000	0.000
34	A	41	GLU	-1	-0.804	-0.924	12.088	-0.190	-0.190	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.006	0.005	14.712	0.032	0.032	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.823	-0.909	7.547	-0.688	-0.688	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.003	0.005	11.375	0.070	0.070	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.026	-0.007	12.506	0.059	0.059	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.002	0.003	12.220	0.039	0.039	0.000	0.000	0.000	0.000
40	A	47	SER	0	-0.114	-0.072	11.253	0.066	0.066	0.000	0.000	0.000	0.000
41	A	48	ARG	1	0.774	0.847	13.034	0.085	0.085	0.000	0.000	0.000	0.000
42	A	49	VAL	0	-0.019	-0.007	15.987	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	GLY	0	-0.044	-0.011	17.066	0.036	0.036	0.000	0.000	0.000	0.000
44	A	51	ILE	0	-0.091	-0.035	16.399	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	ASP	-1	-0.791	-0.876	20.359	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	53	ALA	0	-0.022	-0.006	19.167	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	54	VAL	0	0.006	0.000	20.861	0.026	0.026	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.947	0.976	14.927	-0.150	-0.150	0.000	0.000	0.000	0.000
49	A	56	LEU	0	-0.014	-0.006	20.646	0.009	0.009	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.865	0.913	22.313	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.004	0.020	22.191	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.866	-0.933	24.480	0.037	0.037	0.000	0.000	0.000	0.000
53	A	60	TRP	0	0.065	0.013	23.373	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	61	ALA	0	0.004	0.000	29.593	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.002	0.012	31.513	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.007	-0.021	26.919	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	64	LEU	0	-0.015	-0.015	29.957	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.005	-0.003	32.767	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.031	0.029	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.009	0.005	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.008	0.014	34.264	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.894	-0.948	36.788	0.013	0.013	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.010	-0.003	32.523	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	GLY	0	-0.003	0.013	37.174	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	PRO	0	-0.041	-0.025	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	73	ILE	0	0.001	0.031	33.889	0.000	0.000	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.012	0.007	30.403	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.005	0.017	31.495	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.030	0.004	26.430	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.012	-0.026	27.836	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.856	0.922	23.695	0.163	0.163	0.000	0.000	0.000	0.000
72	A	79	ASN	0	0.002	-0.003	25.461	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	80	GLU	-1	-0.892	-0.950	21.995	-0.228	-0.228	0.000	0.000	0.000	0.000
74	A	81	HIS	0	0.043	0.029	24.918	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	82	CYS	0	-0.028	0.003	28.366	0.009	0.009	0.000	0.000	0.000	0.000
76	A	83	VAL	0	-0.036	-0.020	27.502	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	84	HIS	0	0.068	0.042	30.128	0.003	0.003	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.910	-0.970	30.939	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	86	ARG	1	0.807	0.906	33.569	0.044	0.044	0.000	0.000	0.000	0.000
80	A	87	LYS	1	0.919	0.969	35.830	0.050	0.050	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.127	0.053	38.159	0.001	0.001	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.033	-0.018	38.242	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	TYR	0	-0.003	-0.021	31.681	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.883	0.955	37.391	0.015	0.015	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.896	-0.958	40.101	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	93	VAL	0	0.007	-0.004	35.471	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	94	THR	0	-0.048	-0.018	38.041	0.003	0.003	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.044	0.010	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	96	SER	0	-0.028	-0.014	35.716	0.003	0.003	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.058	0.022	36.328	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	ASN	0	-0.034	-0.018	34.667	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	GLY	0	0.045	0.010	32.413	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	GLN	0	-0.055	-0.026	28.942	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	101	MET	0	-0.020	-0.003	31.472	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.028	0.018	33.590	0.006	0.006	0.000	0.000	0.000	0.000
96	A	103	LEU	0	-0.054	-0.027	34.526	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.010	0.008	35.134	0.004	0.004	0.000	0.000	0.000	0.000
98	A	105	VAL	0	0.020	0.020	37.986	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.020	-0.020	41.218	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	PRO	0	-0.023	-0.022	43.046	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.886	-0.928	41.144	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	109	ILE	0	-0.024	0.002	35.963	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.809	-0.889	37.733	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	111	LEU	0	-0.039	-0.031	32.327	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.800	0.895	34.513	0.040	0.040	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.033	0.018	30.557	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	114	PHE	0	-0.001	-0.011	29.175	0.007	0.007	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.014	0.003	27.737	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	116	GLY	0	-0.001	0.016	26.342	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	GLY	0	-0.030	-0.018	23.300	0.002	0.002	0.000	0.000	0.000	0.000
111	A	118	TRP	0	-0.046	-0.031	21.935	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	119	ASN	0	-0.079	-0.042	16.818	0.013	0.013	0.000	0.000	0.000	0.000
113	A	120	ALA	0	-0.011	-0.006	17.525	0.026	0.026	0.000	0.000	0.000	0.000
114	A	121	VAL	0	-0.012	-0.009	19.450	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.024	0.016	15.696	0.024	0.024	0.000	0.000	0.000	0.000
116	A	123	ALA	0	0.009	0.012	21.553	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.026	-0.014	20.746	0.011	0.011	0.000	0.000	0.000	0.000
118	A	125	ALA	0	-0.015	-0.018	24.014	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.848	-0.900	23.442	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.883	-0.930	25.608	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	128	THR	0	-0.023	-0.009	27.006	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	129	ALA	0	0.000	-0.019	29.699	0.006	0.006	0.000	0.000	0.000	0.000
123	A	130	ARG	1	0.903	0.957	32.280	0.021	0.021	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.034	0.002	32.605	0.001	0.001	0.000	0.000	0.000	0.000
125	A	132	THR	0	-0.008	0.008	29.232	0.001	0.001	0.000	0.000	0.000	0.000
126	A	133	GLN	0	-0.041	-0.021	27.210	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.957	0.985	27.549	0.007	0.007	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.002	0.001	25.466	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.023	0.027	25.601	0.009	0.009	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.026	-0.030	21.349	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	138	VAL	0	0.037	0.018	21.884	0.013	0.013	0.000	0.000	0.000	0.000
132	A	139	PHE	0	0.002	0.006	17.585	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	140	ASP	-1	-0.717	-0.865	18.472	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.003	0.000	17.383	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.047	-0.030	14.949	0.002	0.002	0.000	0.000	0.000	0.000
136	A	143	GLY	0	0.049	0.028	14.250	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.027	-0.020	15.324	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.035	-0.015	17.944	0.030	0.030	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.025	-0.004	20.650	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	HIS	0	0.002	-0.008	23.792	0.009	0.009	0.000	0.000	0.000	0.000
141	A	148	LYS	1	0.826	0.907	21.170	0.140	0.140	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.028	0.028	26.624	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	PHE	0	-0.009	-0.017	25.546	0.002	0.002	0.000	0.000	0.000	0.000
144	A	151	LEU	0	0.005	0.000	30.462	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	ALA	0	-0.028	-0.034	33.036	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.954	-0.975	35.742	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	154	ALA	0	-0.016	-0.012	38.978	0.003	0.003	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.014	-0.010	36.423	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.868	-0.937	38.452	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.013	-0.026	35.036	0.003	0.003	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.882	0.942	36.366	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	ALA	0	0.029	0.021	37.065	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	TRP	0	0.003	0.000	27.504	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	GLU	-1	-0.892	-0.955	31.168	0.035	0.035	0.000	0.000	0.000	0.000
155	A	162	PRO	0	-0.016	-0.010	32.288	0.006	0.006	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.004	0.017	29.875	0.005	0.005	0.000	0.000	0.000	0.000
157	A	164	VAL	0	0.017	-0.011	26.782	0.005	0.005	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.967	-0.989	28.508	0.083	0.083	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.821	0.910	30.261	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	167	LEU	0	-0.011	-0.019	27.770	0.004	0.004	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.970	1.016	24.366	-0.094	-0.094	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.053	-0.031	21.452	0.003	0.003	0.000	0.000	0.000	0.000
163	A	170	ALA	0	-0.019	-0.020	23.334	0.005	0.005	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.910	-0.941	18.061	0.299	0.299	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.081	-0.044	18.642	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.932	-0.926	13.210	0.357	0.357	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.002	-0.023	13.041	0.073	0.073	0.000	0.000	0.000	0.000
168	A	175	VAL	0	-0.037	-0.040	7.928	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	176	LEU	0	0.029	0.018	10.385	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.018	-0.007	10.496	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.028	-0.004	10.646	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	179	HIS	0	-0.017	-0.007	13.127	0.025	0.025	0.000	0.000	0.000	0.000
173	A	180	GLU	-1	-0.932	-0.960	14.794	-0.213	-0.213	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.000	-0.006	15.779	0.035	0.035	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.942	0.975	19.173	0.065	0.065	0.000	0.000	0.000	0.000
176	A	183	ALA	0	0.000	-0.007	22.505	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	184	PRO	0	0.040	0.026	23.259	0.010	0.010	0.000	0.000	0.000	0.000
178	A	185	ALA	0	-0.059	-0.025	26.199	0.002	0.002	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.017	0.007	29.774	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.024	0.022	30.978	0.006	0.006	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.001	0.004	33.393	0.001	0.001	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.031	0.024	36.982	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.739	-0.880	38.914	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	191	ALA	0	-0.031	-0.017	41.654	0.003	0.003	0.000	0.000	0.000	0.000
185	A	192	GLN	0	-0.038	-0.023	39.277	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	ILE	0	-0.016	0.019	39.574	0.002	0.002	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.880	-0.936	43.428	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.037	0.008	46.845	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	ALA	0	-0.001	0.006	47.782	0.000	0.000	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.049	0.033	48.346	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	LEU	0	-0.006	0.000	43.528	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.815	0.889	47.112	0.036	0.036	0.000	0.000	0.000	0.000
193	A	200	GLU	-1	-0.966	-0.972	49.784	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	201	GLY	0	-0.018	-0.028	48.574	0.001	0.001	0.000	0.000	0.000	0.000
195	A	202	TRP	0	-0.067	-0.048	43.604	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	ALA	0	-0.009	-0.005	48.531	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	ALA	0	-0.049	-0.017	51.566	0.001	0.001	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.017	-0.007	45.367	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.930	0.963	49.297	0.023	0.023	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.757	-0.877	46.232	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	208	THR	0	0.053	0.034	44.402	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	209	HIS	0	-0.037	-0.022	41.072	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	210	HIS	0	-0.111	-0.052	41.436	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.028	0.016	39.590	0.000	0.000	0.000	0.000	0.000	0.000
205	A	212	HIS	0	0.047	0.013	36.249	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	213	ALA	0	-0.009	-0.006	38.819	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	LEU	0	0.013	0.022	40.508	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.018	0.008	37.225	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.956	0.976	33.789	0.041	0.041	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.884	0.953	38.423	0.027	0.027	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.029	-0.029	41.689	0.003	0.003	0.000	0.000	0.000	0.000
212	A	219	GLY	0	-0.027	0.004	37.923	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	ALA	0	-0.007	0.015	37.639	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	221	GLN	0	0.039	0.005	31.932	0.004	0.004	0.000	0.000	0.000	0.000
215	A	222	ARG	1	0.899	0.948	35.089	0.067	0.067	0.000	0.000	0.000	0.000
216	A	223	THR	0	0.079	0.035	35.343	0.005	0.005	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.043	-0.045	37.383	0.002	0.002	0.000	0.000	0.000	0.000
218	A	225	ALA	0	0.010	-0.007	39.186	0.004	0.004	0.000	0.000	0.000	0.000
219	A	226	LEU	0	-0.034	-0.013	39.621	0.004	0.004	0.000	0.000	0.000	0.000
220	A	227	ARG	1	0.849	0.915	37.441	0.074	0.074	0.000	0.000	0.000	0.000
221	A	228	LEU	0	-0.043	-0.016	42.656	0.002	0.002	0.000	0.000	0.000	0.000
222	A	229	ALA	0	-0.001	0.014	45.335	0.003	0.003	0.000	0.000	0.000	0.000
223	A	230	GLY	0	0.033	0.026	47.134	0.003	0.003	0.000	0.000	0.000	0.000
224	A	231	GLY	0	0.049	0.022	49.229	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	232	GLU	-1	-0.815	-0.915	50.720	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	233	TRP	0	-0.046	-0.026	48.112	0.001	0.001	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.016	-0.014	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	235	GLU	-1	-0.894	-0.938	46.415	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	236	ARG	1	0.939	0.978	39.896	0.074	0.074	0.000	0.000	0.000	0.000
230	A	237	LEU	0	0.022	0.010	43.422	0.003	0.003	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.870	-0.933	42.916	-0.074	-0.074	0.000	0.000	0.000	0.000
232	A	239	ASN	0	0.026	-0.005	37.740	0.004	0.004	0.000	0.000	0.000	0.000
233	A	240	GLY	0	-0.021	-0.005	40.506	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.870	-0.954	42.263	-0.057	-0.057	0.000	0.000	0.000	0.000
235	A	242	LEU	0	-0.026	-0.006	38.022	0.002	0.002	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.005	-0.005	40.794	0.002	0.002	0.000	0.000	0.000	0.000
237	A	244	LYS	1	0.977	0.992	42.354	0.066	0.066	0.000	0.000	0.000	0.000
238	A	245	LEU	0	0.012	0.024	44.525	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	PHE	0	0.005	-0.008	39.618	0.002	0.002	0.000	0.000	0.000	0.000
240	A	247	GLU	-1	-0.908	-0.980	44.831	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.016	-0.001	47.216	0.002	0.002	0.000	0.000	0.000	0.000
242	A	249	ALA	0	-0.024	-0.024	46.942	0.002	0.002	0.000	0.000	0.000	0.000
243	A	250	ALA	0	-0.044	-0.024	46.980	0.002	0.002	0.000	0.000	0.000	0.000
244	A	251	GLU	-1	-1.030	-1.000	48.918	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	252	SER	0	0.022	0.015	52.316	0.002	0.002	0.000	0.000	0.000	0.000
246	A	253	GLY	0	-0.019	-0.005	51.140	0.002	0.002	0.000	0.000	0.000	0.000
247	A	254	LEU	0	-0.028	-0.005	49.969	0.001	0.001	0.000	0.000	0.000	0.000
248	A	255	PRO	0	-0.064	-0.026	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	256	ILE	0	0.018	0.002	43.481	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	MET	0	-0.030	-0.022	42.444	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	VAL	0	0.010	0.012	37.343	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.008	-0.007	36.362	0.001	0.001	0.000	0.000	0.000	0.000
253	A	260	VAL	0	0.022	-0.007	30.795	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.020	0.004	30.283	0.005	0.005	0.000	0.000	0.000	0.000
255	A	262	ASN	0	-0.019	-0.001	25.245	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	263	ALA	0	0.025	0.006	24.962	0.008	0.008	0.000	0.000	0.000	0.000
257	A	264	HIS	0	0.022	0.010	22.322	0.022	0.022	0.000	0.000	0.000	0.000
258	A	265	CYS	0	-0.045	-0.002	27.241	0.013	0.013	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.002	0.005	29.591	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	267	GLN	0	0.002	0.002	32.271	0.007	0.007	0.000	0.000	0.000	0.000
261	A	268	ILE	0	-0.030	-0.019	34.213	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	269	HIS	0	0.004	0.031	37.829	0.002	0.002	0.000	0.000	0.000	0.000
263	A	270	THR	0	0.036	0.007	40.227	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.007	-0.001	43.909	0.002	0.002	0.000	0.000	0.000	0.000
265	A	272	PRO	0	-0.020	0.007	45.861	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	VAL	0	-0.011	-0.009	42.606	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	274	CYS	0	-0.064	-0.042	45.121	0.003	0.003	0.000	0.000	0.000	0.000
268	A	275	ASN	0	-0.051	-0.036	43.959	0.001	0.001	0.000	0.000	0.000	0.000
269	A	276	LEU	0	0.022	0.035	42.302	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	277	LYS	1	0.919	0.950	40.146	0.070	0.070	0.000	0.000	0.000	0.000
271	A	278	TRP	0	0.029	0.028	37.697	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.068	-0.043	34.955	0.004	0.004	0.000	0.000	0.000	0.000
273	A	280	ASP	-1	-0.899	-0.943	34.521	-0.118	-0.118	0.000	0.000	0.000	0.000
274	A	281	ASP	-1	-0.882	-0.943	33.332	-0.111	-0.111	0.000	0.000	0.000	0.000
275	A	282	TRP	0	-0.089	-0.045	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	283	PHE	0	0.020	0.015	34.533	0.005	0.005	0.000	0.000	0.000	0.000
277	A	284	ASN	0	-0.019	-0.022	35.034	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	285	VAL	0	0.038	0.029	37.653	0.004	0.004	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.077	-0.051	37.160	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	287	ASP	-1	-0.700	-0.833	40.281	-0.048	-0.048	0.000	0.000	0.000	0.000
281	A	288	PRO	0	-0.038	-0.028	40.837	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	GLU	-1	-0.904	-0.968	40.827	-0.036	-0.036	0.000	0.000	0.000	0.000
283	A	290	PHE	0	-0.025	-0.019	36.578	0.000	0.000	0.000	0.000	0.000	0.000
284	A	291	ASN	0	0.021	0.022	35.235	0.004	0.004	0.000	0.000	0.000	0.000
285	A	292	LEU	0	-0.025	-0.002	34.440	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	293	HIS	0	-0.043	-0.030	31.343	0.002	0.002	0.000	0.000	0.000	0.000
287	A	294	LEU	0	0.059	0.021	31.755	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	295	LYS	1	0.920	0.961	28.227	0.155	0.155	0.000	0.000	0.000	0.000
289	A	296	THR	0	0.013	-0.012	31.662	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	297	THR	0	-0.016	-0.003	31.307	0.001	0.001	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.002	0.002	30.189	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	299	ILE	0	-0.079	-0.039	30.861	0.001	0.001	0.000	0.000	0.000	0.000
293	A	300	ALA	0	-0.019	0.008	32.695	0.001	0.001	0.000	0.000	0.000	0.000
294	A	301	GLU	-1	-0.940	-0.984	34.646	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	302	LEU	0	-0.004	0.011	37.151	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	303	TRP	0	-0.047	-0.038	39.116	0.005	0.005	0.000	0.000	0.000	0.000
297	A	304	ARG	1	0.841	0.911	42.390	0.046	0.046	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.038	-0.029	42.098	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.782	0.878	45.519	0.042	0.042	0.000	0.000	0.000	0.000
300	A	307	LYS	1	0.886	0.952	42.144	0.047	0.047	0.000	0.000	0.000	0.000
301	A	308	PRO	0	-0.002	0.018	48.283	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.036	-0.043	49.647	0.000	0.000	0.000	0.000	0.000	0.000
303	A	310	THR	0	-0.038	-0.045	51.348	0.001	0.001	0.000	0.000	0.000	0.000
304	A	311	ASP	-1	-0.863	-0.931	51.230	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	312	GLY	0	-0.031	-0.009	53.906	0.000	0.000	0.000	0.000	0.000	0.000
306	A	313	ILE	0	-0.065	-0.027	51.384	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	VAL	0	-0.027	-0.002	46.560	0.000	0.000	0.000	0.000	0.000	0.000
308	A	315	THR	0	-0.015	-0.043	48.164	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	316	SER	0	-0.039	-0.009	42.499	0.001	0.001	0.000	0.000	0.000	0.000
310	A	317	TRP	0	-0.023	-0.015	42.285	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.805	-0.921	38.362	-0.060	-0.060	0.000	0.000	0.000	0.000
312	A	319	ALA	0	0.030	0.019	36.008	0.000	0.000	0.000	0.000	0.000	0.000
313	A	320	PHE	0	-0.010	-0.011	33.292	0.001	0.001	0.000	0.000	0.000	0.000
314	A	321	ASP	-1	-0.722	-0.855	27.850	-0.136	-0.136	0.000	0.000	0.000	0.000
315	A	322	PRO	0	-0.043	-0.040	28.443	0.007	0.007	0.000	0.000	0.000	0.000
316	A	323	ASP	-1	-0.945	-0.961	25.354	-0.170	-0.170	0.000	0.000	0.000	0.000
317	A	324	GLY	0	-0.095	-0.041	28.704	0.006	0.006	0.000	0.000	0.000	0.000
318	A	325	GLU	-1	-0.947	-0.971	26.885	-0.100	-0.100	0.000	0.000	0.000	0.000
319	A	326	LEU	0	-0.086	-0.050	30.252	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	ILE	0	-0.037	-0.014	30.441	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	328	VAL	0	-0.005	-0.019	32.046	0.001	0.001	0.000	0.000	0.000	0.000
322	A	329	GLN	0	-0.042	-0.009	35.172	0.003	0.003	0.000	0.000	0.000	0.000
323	A	330	LEU	0	0.004	0.009	38.508	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	PHE	0	0.015	-0.001	40.280	0.001	0.001	0.000	0.000	0.000	0.000
325	A	332	GLY	0	0.094	0.045	44.783	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	333	ALA	0	-0.057	-0.026	47.320	0.000	0.000	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.881	0.937	47.157	0.032	0.032	0.000	0.000	0.000	0.000
328	A	335	LYS	1	0.944	0.970	48.506	0.018	0.018	0.000	0.000	0.000	0.000
329	A	336	PRO	0	0.011	-0.005	47.452	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	GLY	0	-0.018	0.003	49.856	0.001	0.001	0.000	0.000	0.000	0.000
331	A	338	GLU	-1	-0.929	-0.951	52.570	-0.023	-0.023	0.000	0.000	0.000	0.000
332	A	339	PRO	0	0.020	0.018	52.791	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	340	GLU	-1	-0.784	-0.865	50.176	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	341	ARG	1	0.857	0.909	52.313	0.031	0.031	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.877	-0.949	54.129	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	343	ASP	-1	-0.799	-0.890	53.965	-0.033	-0.033	0.000	0.000	0.000	0.000
337	A	344	TRP	0	-0.003	-0.008	45.431	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	345	ARG	1	0.850	0.924	51.362	0.030	0.030	0.000	0.000	0.000	0.000
339	A	346	GLU	-1	-0.939	-0.980	52.999	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	347	LEU	0	0.035	0.028	48.825	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	348	ALA	0	0.036	0.032	48.369	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	349	GLU	-1	-0.819	-0.888	49.454	-0.042	-0.042	0.000	0.000	0.000	0.000
343	A	350	SER	0	-0.112	-0.060	51.813	0.000	0.000	0.000	0.000	0.000	0.000
344	A	351	PHE	0	-0.029	-0.001	48.800	0.000	0.000	0.000	0.000	0.000	0.000
345	A	352	LYS	1	0.935	0.970	50.767	0.042	0.042	0.000	0.000	0.000	0.000
346	A	353	ALA	0	0.039	0.037	48.690	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	354	LEU	0	-0.069	-0.034	44.295	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)