FMO DATABASE

FMODB ID: 49V5N

Calculation Name: 3CPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[(1-hydroxy-1-oxo-propan-2-ylidene)amino]hexanoic acid

ligand 3-letter code: KPI

PDB ID: 3CPR

Chain ID: A

ChEMBL ID:

UniProt ID: P19808

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4023819.140035
FMO2-HF: Nuclear repulsion	3914629.689063
FMO2-HF: Total energy	-109189.450972
FMO2-MP2: Total energy	-109512.140406

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:3:ILE)

Summations of interaction energy for fragment #1(A:3:ILE)

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.
-2.703	-0.422	-0.027	-0.983	-1.271	0.001

Interaction energy analysis for fragmet #1(A:3:ILE)

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	5	SER	0	-0.010	0.004	3.812	-0.564	1.717	-0.027	-0.983	-1.271	0.001
4	A	6	THR	0	-0.034	-0.019	5.457	-0.199	-0.199	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.035	0.043	9.082	0.098	0.098	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.052	-0.029	11.816	0.059	0.059	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.020	-0.002	14.911	0.038	0.038	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.007	0.017	14.561	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.859	0.898	10.713	0.446	0.446	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.011	0.000	14.382	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.063	0.026	16.877	0.006	0.006	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.026	0.025	13.357	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.942	-0.964	11.191	-0.857	-0.857	0.000	0.000	0.000	0.000
14	A	16	HIS	0	-0.048	-0.031	15.091	0.009	0.009	0.000	0.000	0.000	0.000
15	A	17	PHE	0	-0.003	-0.016	18.854	0.020	0.020	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.041	0.050	17.278	0.020	0.020	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.060	-0.054	15.016	0.017	0.017	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.008	-0.008	18.313	0.046	0.046	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.080	0.047	20.924	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.047	-0.008	23.860	0.016	0.016	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.026	0.001	27.643	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.028	-0.018	29.832	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.014	0.005	31.562	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.019	-0.023	34.651	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.031	-0.009	35.888	0.007	0.007	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.018	-0.010	39.037	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	THR	0	0.040	0.011	42.765	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.945	-0.989	45.269	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	31	SER	0	-0.079	-0.036	48.359	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.012	0.023	46.958	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.903	-0.937	46.105	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.017	0.000	38.256	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.866	-0.941	40.410	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.020	-0.005	36.020	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.022	-0.007	36.005	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.081	0.039	35.787	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.028	-0.014	34.570	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.819	0.890	30.978	0.150	0.150	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.907	-0.946	30.840	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.006	-0.016	31.186	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.036	0.008	27.927	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.022	0.007	26.523	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	45	TYR	0	-0.007	0.000	26.381	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.023	-0.031	26.623	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.005	0.003	21.193	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.900	-0.937	21.980	-0.263	-0.263	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.805	0.915	23.043	0.163	0.163	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.004	-0.003	20.248	0.006	0.006	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.077	-0.016	19.905	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.728	-0.853	16.731	-0.423	-0.423	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.001	-0.014	19.529	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.012	-0.006	22.160	0.021	0.021	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.005	0.013	25.900	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.008	0.004	28.495	0.011	0.011	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.017	-0.001	31.308	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.068	0.034	33.357	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	THR	0	-0.070	-0.050	34.189	0.007	0.007	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.038	-0.036	34.021	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.014	0.030	35.482	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.798	-0.912	36.176	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.009	0.003	37.458	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	PRO	0	-0.020	-0.022	39.422	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.024	0.018	42.999	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.049	0.062	40.062	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.016	-0.019	42.631	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.021	-0.007	40.179	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.002	-0.002	39.281	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.721	-0.849	39.499	-0.088	-0.088	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.846	0.928	36.206	0.089	0.089	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.003	0.004	34.120	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.952	-0.979	34.726	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.030	0.014	33.148	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.018	-0.008	28.619	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.937	0.955	30.264	0.112	0.112	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.040	0.029	31.059	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.011	-0.007	27.425	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.927	0.969	24.700	0.206	0.206	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-1.009	-1.005	26.213	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.921	-0.921	27.727	-0.184	-0.184	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.045	-0.042	23.893	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.033	0.016	22.779	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.978	-0.988	19.975	-0.336	-0.336	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.825	0.916	18.037	0.246	0.246	0.000	0.000	0.000	0.000
84	A	86	ALA	0	-0.009	-0.001	19.039	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.908	0.988	15.584	0.480	0.480	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.012	0.003	20.912	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.029	-0.010	23.072	0.007	0.007	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.041	0.017	26.398	0.010	0.010	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.015	0.008	29.976	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.026	-0.022	32.432	0.005	0.005	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.008	0.003	34.808	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.012	0.004	36.640	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.061	-0.031	40.390	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	ASN	0	0.002	-0.003	42.575	0.004	0.004	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.055	-0.013	40.265	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.926	0.978	40.806	0.057	0.057	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.000	0.002	41.644	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.000	-0.005	37.722	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.026	0.016	36.947	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.898	-0.956	37.057	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.046	-0.027	36.282	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.023	0.008	32.860	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.884	-0.940	32.513	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.056	-0.028	33.694	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.009	-0.002	30.743	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.032	0.022	29.020	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.045	-0.023	29.152	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.077	-0.031	30.826	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	GLY	0	-0.056	-0.035	26.737	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.046	-0.018	25.269	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.834	-0.911	20.792	-0.310	-0.310	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.017	0.006	22.588	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.019	-0.013	24.809	0.010	0.010	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.024	-0.004	28.247	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.005	-0.013	30.087	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.019	-0.007	33.084	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.012	0.007	35.443	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.005	0.007	37.869	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	TYR	0	0.056	0.028	40.308	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.037	-0.013	43.284	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.013	-0.020	46.456	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.863	0.949	45.754	0.043	0.043	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.041	0.039	43.255	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.040	0.010	45.086	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.107	0.054	40.197	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.910	-0.956	41.185	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	129	GLY	0	-0.024	-0.010	42.488	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.034	-0.013	38.567	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.035	0.019	36.829	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.016	0.000	38.131	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.007	0.020	37.938	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.022	-0.018	34.186	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	135	GLY	0	0.029	0.028	34.684	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.037	-0.026	35.562	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.027	-0.022	32.988	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.012	-0.016	30.967	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.034	-0.007	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.039	-0.007	33.920	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.051	-0.015	29.939	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.899	-0.958	26.166	-0.120	-0.120	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.056	-0.017	25.256	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.006	0.008	21.467	0.016	0.016	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.015	0.005	24.471	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	CYS	0	-0.059	-0.022	25.586	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.029	-0.001	27.238	0.007	0.007	0.000	0.000	0.000	0.000
146	A	148	TYR	0	0.030	0.018	29.949	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.766	-0.900	32.437	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.037	0.007	34.419	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.027	0.014	36.993	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.009	0.001	39.898	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.923	0.973	37.835	0.080	0.080	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.019	-0.026	39.879	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.002	0.005	42.313	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.064	-0.042	41.574	0.004	0.004	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.004	0.010	39.000	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.035	0.025	33.981	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.977	-1.001	36.570	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.062	0.005	35.283	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.911	-0.956	35.130	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.024	-0.046	36.374	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	MET	0	0.010	0.012	30.993	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.862	0.928	31.701	0.018	0.018	0.000	0.000	0.000	0.000
163	A	165	ARG	1	0.950	0.998	32.019	0.029	0.029	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.006	0.003	32.094	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.059	-0.028	27.678	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.918	-0.960	27.742	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.074	-0.029	29.369	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	PRO	0	0.030	0.002	26.187	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	THR	0	0.013	0.018	24.906	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.035	0.000	26.002	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.034	0.006	20.874	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.020	-0.011	22.879	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.015	0.026	24.842	0.012	0.012	0.000	0.000	0.000	0.000
174	A	176	MCL	0	0.079	0.051	26.736	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.828	-0.937	28.636	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.004	-0.005	30.610	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.808	0.908	33.627	0.062	0.062	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.012	0.005	33.449	0.005	0.005	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.897	-0.932	34.468	-0.031	-0.031	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.040	-0.005	30.969	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	VAL	0	-0.036	0.011	32.410	0.003	0.003	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.015	-0.017	33.787	0.003	0.003	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.030	0.013	29.655	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.023	-0.021	28.640	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.067	-0.034	28.332	0.006	0.006	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.007	0.000	29.123	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.001	0.027	23.621	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.908	0.957	24.438	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.923	-0.975	25.077	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.012	-0.029	26.561	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.003	0.022	22.731	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.026	-0.004	22.079	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.006	-0.001	20.359	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	TRP	0	0.007	0.004	22.116	0.008	0.008	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.009	-0.024	19.073	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.024	-0.017	24.771	0.020	0.020	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.018	-0.011	27.142	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.882	-0.961	30.138	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.674	-0.811	29.807	-0.124	-0.124	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.038	-0.012	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.022	-0.021	30.341	0.007	0.007	0.000	0.000	0.000	0.000
202	A	204	ASN	0	0.010	0.024	25.717	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.025	0.006	24.337	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.018	-0.009	25.462	0.004	0.004	0.000	0.000	0.000	0.000
205	A	207	TRP	0	0.064	0.008	25.327	0.007	0.007	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.022	0.013	19.930	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.028	-0.010	21.940	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.074	-0.032	24.157	0.015	0.015	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.014	0.002	21.143	0.009	0.009	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.029	-0.011	21.295	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	213	SER	0	-0.043	-0.042	18.383	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.001	-0.002	18.461	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.067	-0.047	20.881	0.026	0.026	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.002	0.025	23.811	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.037	-0.064	26.538	0.015	0.015	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.003	0.016	28.703	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	219	ILE	0	-0.016	-0.021	30.378	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.033	0.002	28.165	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	HIS	0	-0.043	-0.032	28.817	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	222	ALA	0	-0.004	0.001	31.205	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	ALA	0	-0.006	-0.003	29.672	0.004	0.004	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.014	0.028	25.706	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.021	-0.003	23.048	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.006	0.010	23.390	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.016	0.013	24.313	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	228	ARG	1	0.838	0.928	16.360	0.365	0.365	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.819	-0.916	19.665	-0.162	-0.162	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.055	-0.016	20.805	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.018	-0.003	14.632	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.029	0.001	15.902	0.002	0.002	0.000	0.000	0.000	0.000
231	A	233	SER	0	0.003	0.002	16.571	0.010	0.010	0.000	0.000	0.000	0.000
232	A	234	PHE	0	-0.032	-0.014	18.478	0.028	0.028	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.807	-0.896	12.058	-0.395	-0.395	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.988	-0.996	13.419	-0.248	-0.248	0.000	0.000	0.000	0.000
235	A	237	GLY	0	-0.015	-0.014	15.132	0.041	0.041	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.895	-0.939	18.201	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.006	-0.033	20.545	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.082	-0.039	23.365	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.956	1.003	22.114	0.118	0.118	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.037	0.018	22.689	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	243	ARG	1	0.929	0.951	24.500	0.034	0.034	0.000	0.000	0.000	0.000
242	A	244	GLU	-1	-0.948	-0.969	27.713	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	245	ILE	0	-0.003	0.005	23.872	0.003	0.003	0.000	0.000	0.000	0.000
244	A	246	ASN	0	-0.019	-0.014	27.929	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	247	ALA	0	-0.013	-0.006	29.380	0.002	0.002	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.836	0.933	30.810	0.084	0.084	0.000	0.000	0.000	0.000
247	A	249	LEU	0	0.015	-0.007	28.390	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	SER	0	-0.004	-0.003	32.731	0.000	0.000	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.037	-0.017	35.548	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	LEU	0	0.032	0.022	32.763	0.002	0.002	0.000	0.000	0.000	0.000
251	A	253	VAL	0	0.033	0.025	34.076	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.024	-0.010	36.608	0.003	0.003	0.000	0.000	0.000	0.000
253	A	255	ALA	0	0.024	0.004	39.421	0.002	0.002	0.000	0.000	0.000	0.000
254	A	256	GLN	0	-0.034	-0.013	34.237	0.002	0.002	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.021	-0.002	39.208	0.001	0.001	0.000	0.000	0.000	0.000
256	A	258	ARG	1	0.784	0.886	41.472	0.061	0.061	0.000	0.000	0.000	0.000
257	A	259	LEU	0	-0.006	-0.009	42.155	0.001	0.001	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.017	0.024	41.129	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	GLY	0	-0.021	-0.041	37.384	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	VAL	0	0.030	0.024	37.737	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	263	SER	0	0.014	-0.023	39.485	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.018	0.010	36.511	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.012	0.011	35.320	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	LYS	1	0.841	0.921	36.835	0.090	0.090	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.008	0.003	39.237	0.001	0.001	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.015	-0.035	36.813	0.001	0.001	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.048	0.028	33.118	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.918	0.977	37.029	0.077	0.077	0.000	0.000	0.000	0.000
269	A	271	LEU	0	-0.072	-0.039	40.215	0.002	0.002	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.136	-0.075	33.611	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	GLY	0	-0.040	-0.015	37.290	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	274	ILE	0	0.014	0.015	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	275	ASN	0	0.000	-0.007	37.871	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	VAL	0	0.061	0.032	36.427	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.024	0.010	39.839	0.000	0.000	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.911	-0.956	42.836	-0.071	-0.071	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.061	-0.039	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.732	0.854	44.341	0.082	0.082	0.000	0.000	0.000	0.000
279	A	281	LEU	0	0.027	0.017	46.693	0.000	0.000	0.000	0.000	0.000	0.000
280	A	282	PRO	0	-0.049	-0.048	47.935	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	283	ILE	0	-0.021	0.000	43.331	0.002	0.002	0.000	0.000	0.000	0.000
282	A	284	MET	0	0.027	0.002	46.698	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	ALA	0	0.023	0.038	45.515	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	286	PRO	0	-0.019	-0.013	44.210	0.002	0.002	0.000	0.000	0.000	0.000
285	A	287	ASN	0	0.021	0.017	47.376	0.000	0.000	0.000	0.000	0.000	0.000
286	A	288	GLU	-1	-0.868	-0.961	49.639	-0.049	-0.049	0.000	0.000	0.000	0.000
287	A	289	GLN	0	0.021	0.002	50.672	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	290	GLU	-1	-0.891	-0.935	47.256	-0.055	-0.055	0.000	0.000	0.000	0.000
289	A	291	LEU	0	-0.022	-0.015	45.082	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.938	-0.964	45.860	-0.055	-0.055	0.000	0.000	0.000	0.000
291	A	293	ALA	0	0.020	0.013	46.504	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.030	-0.007	39.760	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.972	0.977	41.639	0.060	0.060	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.966	-0.979	41.875	-0.051	-0.051	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.806	-0.906	39.743	-0.062	-0.062	0.000	0.000	0.000	0.000
296	A	298	MET	0	-0.024	-0.001	36.673	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.917	0.967	37.098	0.062	0.062	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.931	0.976	38.016	0.051	0.051	0.000	0.000	0.000	0.000
299	A	301	ALA	0	0.028	0.021	34.209	0.000	0.000	0.000	0.000	0.000	0.000
300	A	302	GLY	0	-0.101	-0.058	33.336	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.013	0.011	31.772	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.010	0.006	34.293	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)