FMO DATABASE

FMODB ID: LZ239

Calculation Name: 3K9E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K9E

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4513371.085591
FMO2-HF: Nuclear repulsion	4393645.816817
FMO2-HF: Total energy	-119725.268774
FMO2-MP2: Total energy	-120069.943642

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1: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.
-21.439	-17.968	12.14	-8.023	-7.587	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.022

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	4	VAL	0	0.048	0.022	3.799	-0.107	1.641	-0.030	-0.828	-0.891	0.001
4	A	5	PHE	0	0.007	0.001	6.693	0.086	0.086	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.024	-0.008	9.731	0.068	0.068	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.031	-0.025	13.262	0.007	0.007	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.051	0.030	16.485	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.805	-0.855	20.132	-0.148	-0.148	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.013	0.011	19.278	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.061	-0.030	23.353	0.018	0.018	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.031	-0.001	26.491	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.868	-0.962	29.142	-0.120	-0.120	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.048	-0.022	30.968	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.018	0.010	31.066	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.002	0.010	35.710	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.059	-0.057	38.581	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.876	0.934	40.795	0.054	0.054	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.060	0.030	39.323	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.009	0.001	42.405	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.063	-0.024	42.540	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.017	0.027	43.276	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.030	-0.004	38.192	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.930	-0.949	44.045	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.035	-0.027	47.218	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.039	-0.014	47.200	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.024	0.008	45.929	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.046	-0.016	42.410	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	TRP	0	0.007	0.021	38.511	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.023	0.003	36.131	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.048	0.045	33.413	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.057	-0.037	30.916	0.006	0.006	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.017	0.000	28.451	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.014	0.004	24.028	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.021	0.010	24.392	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.045	0.020	23.381	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.057	0.029	20.943	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.004	0.013	17.465	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.055	0.021	16.737	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.028	-0.007	17.952	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.011	0.010	11.311	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.020	-0.027	11.022	-0.079	-0.079	0.000	0.000	0.000	0.000
42	A	43	ASH	0	-0.057	-0.068	13.530	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.006	-0.009	14.770	0.038	0.038	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.012	-0.003	8.829	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.005	-0.014	10.948	-0.162	-0.162	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.821	0.920	12.115	0.348	0.348	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.123	-0.054	11.613	0.090	0.090	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.030	-0.016	10.647	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.021	0.008	5.130	-0.173	-0.173	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.018	0.013	4.384	0.271	0.464	-0.001	-0.056	-0.135	0.000
51	A	52	CYS	0	0.005	-0.018	6.488	-0.623	-0.623	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.022	0.011	8.628	0.230	0.230	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.033	-0.007	11.068	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.016	0.003	13.426	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.016	-0.030	16.426	0.008	0.008	0.000	0.000	0.000	0.000
56	A	57	CYS	0	-0.061	-0.010	20.086	0.014	0.014	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.012	0.013	23.425	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.082	0.038	25.863	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.067	-0.040	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.784	-0.884	29.792	-0.075	-0.075	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.099	0.039	29.765	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.026	-0.018	29.816	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.053	0.028	26.615	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.904	-0.959	25.288	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.042	-0.020	25.556	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.013	-0.024	23.012	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.017	0.012	20.519	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.051	-0.032	20.639	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.784	0.888	20.967	0.230	0.230	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.022	0.002	17.262	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.005	0.004	17.117	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.055	-0.024	17.623	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.829	-0.864	16.906	-0.288	-0.288	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.038	-0.010	14.072	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.029	-0.003	12.655	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.799	-0.872	10.363	-0.176	-0.176	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.030	-0.008	12.437	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.836	0.895	10.152	0.192	0.192	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.008	0.011	14.835	0.022	0.022	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.033	-0.008	15.932	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.001	0.003	19.147	0.020	0.020	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.004	-0.002	22.066	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.027	-0.027	25.426	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.004	-0.020	28.482	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.042	-0.018	31.780	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.839	-0.890	30.249	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.021	0.025	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.002	-0.028	27.305	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.008	0.007	28.612	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.045	-0.031	29.924	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.030	0.008	31.124	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.024	0.008	32.980	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.052	0.032	32.995	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.028	-0.047	35.860	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	TYR	0	0.042	0.036	32.512	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.055	-0.088	38.930	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.015	-0.094	40.118	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.080	0.197	38.582	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.017	-0.040	35.889	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.828	-0.920	31.587	-0.110	-0.110	0.000	0.000	0.000	0.000
101	A	102	ARG	0	-0.145	-0.058	34.471	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.933	-0.962	36.498	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.026	-0.012	31.336	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.022	0.017	36.291	0.005	0.005	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.000	-0.014	30.578	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.026	-0.005	33.253	0.008	0.008	0.000	0.000	0.000	0.000
107	A	108	ILE	0	0.063	0.014	27.748	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.929	0.958	30.110	0.054	0.054	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.043	-0.022	31.586	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.021	0.034	30.678	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.045	0.026	27.823	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	CYS	0	-0.010	0.009	25.337	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.027	-0.012	25.670	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.733	0.839	27.651	0.056	0.056	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.010	0.011	20.036	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.043	0.002	23.655	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.052	0.014	21.584	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.089	-0.050	21.288	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	HIS	0	0.025	0.022	21.118	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.022	0.011	15.939	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.836	-0.926	15.846	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.905	-0.962	14.061	0.032	0.032	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.053	-0.032	12.484	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.073	-0.039	11.139	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.015	-0.010	9.060	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.907	0.979	8.038	-0.091	-0.091	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.911	-0.962	3.677	-0.023	0.154	0.001	-0.026	-0.151	0.000
128	A	129	CYS	0	-0.112	-0.030	3.333	-2.095	-1.460	0.019	-0.388	-0.265	-0.003
129	A	130	THR	0	0.025	0.009	2.098	-8.297	-8.700	10.021	-5.373	-4.245	0.006
130	A	131	HIS	0	0.025	0.002	4.208	-0.111	0.052	-0.001	-0.031	-0.131	0.000
131	A	132	PHE	0	0.014	-0.007	6.858	-0.422	-0.422	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.005	0.030	10.083	0.046	0.046	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.012	0.009	12.900	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	135	MET	0	0.019	0.032	16.601	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.051	0.011	19.417	0.018	0.018	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.077	-0.054	22.653	0.010	0.010	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.020	-0.046	21.224	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.051	-0.018	21.801	0.010	0.010	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.033	0.015	25.171	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.021	-0.043	27.649	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.077	0.054	27.402	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.017	0.000	26.966	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	MET	0	0.026	0.035	22.930	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.016	-0.017	22.593	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.829	-0.914	22.662	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.057	-0.015	20.433	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.039	0.008	18.061	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.888	0.947	17.823	0.017	0.017	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.865	0.955	18.106	0.028	0.028	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.019	0.004	14.371	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.029	0.015	13.759	0.021	0.021	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.019	-0.026	14.183	0.048	0.048	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.015	0.008	12.239	0.032	0.032	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.019	0.000	8.441	0.039	0.039	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.802	0.898	10.611	-0.110	-0.110	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.031	-0.018	12.994	0.048	0.048	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.085	-0.033	8.446	0.024	0.024	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.030	-0.010	9.504	0.113	0.113	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.014	-0.002	7.552	0.256	0.256	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.059	-0.036	7.691	-0.220	-0.220	0.000	0.000	0.000	0.000
161	A	162	ILE	0	0.015	0.004	9.588	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.016	-0.029	11.763	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.031	0.003	13.281	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.798	-0.882	16.833	-0.194	-0.194	0.000	0.000	0.000	0.000
165	A	166	PRO	0	0.001	0.020	19.030	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.054	0.050	22.007	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.031	-0.028	23.991	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.853	0.919	26.813	0.072	0.072	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.978	0.966	29.435	0.078	0.078	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.735	-0.853	32.504	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.054	-0.023	29.712	0.005	0.005	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.012	0.006	29.437	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.929	-0.959	32.777	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.060	-0.023	33.455	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.019	0.000	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.859	-0.923	30.340	-0.023	-0.023	0.000	0.000	0.000	0.000
177	A	178	MET	0	-0.038	-0.023	28.936	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.905	0.949	28.357	0.023	0.023	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.902	-0.970	28.667	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.050	-0.018	25.273	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.015	-0.016	24.023	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.017	0.013	23.842	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	PHE	0	-0.002	0.014	19.626	0.008	0.008	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.003	-0.005	18.320	0.011	0.011	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.045	-0.003	19.422	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.907	-0.939	20.802	0.054	0.054	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.055	-0.023	17.123	0.024	0.024	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.042	-0.030	16.132	0.021	0.021	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.814	-0.884	12.736	0.292	0.292	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.013	-0.018	10.499	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	192	TYR	0	0.069	0.036	14.647	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	193	MET	0	-0.041	-0.021	15.005	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.030	0.028	18.668	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.009	-0.038	22.472	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.838	-0.932	24.706	-0.073	-0.073	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.019	-0.007	27.717	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.876	-0.944	24.785	-0.110	-0.110	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.031	-0.010	25.569	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.007	-0.012	27.181	0.006	0.006	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.069	-0.007	28.000	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.010	0.004	24.389	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	SER	0	0.062	0.031	27.925	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.043	-0.005	29.763	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	HIS	0	0.021	0.014	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	SER	0	0.035	0.003	33.353	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.055	-0.034	34.198	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.073	0.030	29.833	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.842	-0.912	29.103	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.886	0.930	29.672	0.013	0.013	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.019	-0.004	28.585	0.005	0.005	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.003	-0.006	23.871	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.022	-0.009	25.106	0.005	0.005	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.021	0.005	26.663	0.007	0.007	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.018	0.002	22.597	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.060	-0.029	20.638	0.009	0.009	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-1.016	-1.001	22.916	0.029	0.029	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.971	-0.981	23.982	0.023	0.023	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.016	0.011	21.163	0.009	0.009	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.059	-0.015	17.893	0.020	0.020	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.820	0.902	14.681	-0.214	-0.214	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.806	-0.889	13.145	-0.143	-0.143	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.013	0.010	17.099	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.037	-0.021	15.682	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.013	-0.007	19.211	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.812	0.896	19.959	0.177	0.177	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.868	0.896	23.262	0.101	0.101	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.042	0.034	26.033	0.008	0.008	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.029	0.020	27.461	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.010	-0.003	29.269	0.007	0.007	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.013	0.019	26.186	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.024	-0.013	21.743	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.012	-0.025	22.927	0.006	0.006	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.046	-0.042	15.567	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.001	-0.017	20.004	0.011	0.011	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.057	0.033	18.346	0.004	0.004	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.036	0.018	20.267	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.048	-0.025	18.813	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	GLU	-1	-0.859	-0.923	19.471	-0.094	-0.094	0.000	0.000	0.000	0.000
239	A	240	GLN	0	0.035	0.010	22.472	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	PHE	0	-0.077	-0.022	18.471	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	HIS	0	0.048	0.045	23.545	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.040	-0.005	22.395	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.880	-0.938	25.369	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.045	-0.034	26.847	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	246	TYR	0	-0.030	-0.019	23.189	0.010	0.010	0.000	0.000	0.000	0.000
246	A	247	PRO	0	-0.020	-0.002	28.734	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.054	-0.042	28.642	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.934	-0.964	31.849	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.952	-0.982	30.208	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.082	-0.047	31.350	0.009	0.009	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.775	-0.891	29.652	-0.129	-0.129	0.000	0.000	0.000	0.000
252	A	253	PRO	0	0.019	0.019	27.384	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.043	-0.043	26.464	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.072	0.048	23.268	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.025	-0.008	21.786	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.015	-0.015	21.336	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.784	-0.907	18.759	-0.247	-0.247	0.000	0.000	0.000	0.000
258	A	259	CYS	0	-0.055	-0.038	17.093	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	260	PHE	0	-0.005	0.004	16.672	-0.055	-0.055	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.048	0.015	15.472	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.037	0.010	12.786	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	263	ALA	0	0.005	-0.012	11.838	-0.156	-0.156	0.000	0.000	0.000	0.000
263	A	264	TRP	0	-0.024	-0.011	12.211	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.007	-0.011	7.971	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.030	0.019	7.714	-0.363	-0.363	0.000	0.000	0.000	0.000
266	A	267	CYS	0	-0.027	-0.033	7.888	-0.284	-0.284	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.797	0.891	8.591	0.317	0.317	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.012	0.002	2.158	-8.394	-7.483	2.132	-1.321	-1.722	-0.019
269	A	270	LEU	0	-0.072	-0.022	5.070	-0.460	-0.413	-0.001	0.000	-0.047	0.000
270	A	271	GLY	0	-0.020	-0.001	7.646	0.347	0.347	0.000	0.000	0.000	0.000
271	A	272	PHE	0	-0.081	-0.044	9.155	0.216	0.216	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.814	-0.900	11.702	-0.225	-0.225	0.000	0.000	0.000	0.000
273	A	274	ALA	0	0.051	0.007	14.326	-0.042	-0.042	0.000	0.000	0.000	0.000
274	A	275	HIS	1	0.855	0.909	15.636	0.112	0.112	0.000	0.000	0.000	0.000
275	A	276	ARG	1	0.894	0.962	15.212	0.370	0.370	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.006	0.003	12.923	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	278	LEU	0	0.012	0.011	14.778	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.001	0.005	17.849	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	280	TYR	0	-0.045	-0.068	15.870	0.017	0.017	0.000	0.000	0.000	0.000
280	A	281	ALA	0	0.008	0.024	15.883	0.004	0.004	0.000	0.000	0.000	0.000
281	A	282	ASN	0	-0.013	-0.024	17.507	0.022	0.022	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.022	-0.013	20.757	0.017	0.017	0.000	0.000	0.000	0.000
283	A	284	CYS	0	-0.053	-0.031	18.073	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.007	0.011	20.111	0.009	0.009	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.004	-0.007	22.010	0.018	0.018	0.000	0.000	0.000	0.000
286	A	287	LEU	0	-0.028	-0.031	22.096	0.015	0.015	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.004	0.018	22.244	0.011	0.011	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.074	0.038	24.330	0.010	0.010	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.102	-0.031	27.589	0.014	0.014	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.851	0.933	24.635	0.201	0.201	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.994	1.005	29.093	0.093	0.093	0.000	0.000	0.000	0.000
292	A	293	GLY	0	0.010	-0.004	28.795	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.002	0.013	25.629	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	295	MET	0	-0.001	0.010	20.816	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.906	-0.950	22.845	-0.203	-0.203	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.018	0.012	24.136	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.029	0.030	18.583	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	299	SER	0	-0.059	-0.025	18.964	0.037	0.037	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.939	0.967	17.194	0.199	0.199	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.085	0.030	14.012	0.037	0.037	0.000	0.000	0.000	0.000
301	A	302	MET	0	0.033	0.017	17.233	0.037	0.037	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.855	-0.916	20.758	-0.225	-0.225	0.000	0.000	0.000	0.000
303	A	304	ILE	0	0.065	0.026	16.942	0.024	0.024	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.793	-0.868	18.120	-0.316	-0.316	0.000	0.000	0.000	0.000
305	A	306	THR	0	-0.060	-0.039	21.611	0.032	0.032	0.000	0.000	0.000	0.000
306	A	307	PHE	0	-0.019	-0.010	23.989	0.022	0.022	0.000	0.000	0.000	0.000
307	A	308	ILE	0	0.035	0.034	20.466	0.018	0.018	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.005	0.010	24.818	0.013	0.013	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.863	0.936	27.061	0.137	0.137	0.000	0.000	0.000	0.000
310	A	311	HIS	1	0.832	0.923	27.993	0.161	0.161	0.000	0.000	0.000	0.000

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