FMO DATABASE

FMODB ID: NNK1Q

Calculation Name: 4O0Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4O0Q

Chain ID: A

ChEMBL ID:

UniProt ID: B8FW00

Base Structure: X-ray

Registration Date: 2023-09-23

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3628526.696848
FMO2-HF: Nuclear repulsion	3523118.62208
FMO2-HF: Total energy	-105408.074768
FMO2-MP2: Total energy	-105713.437282

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
-1.543	0.638	0.036	-0.775	-1.443	0.002

Interaction energy analysis for fragmet #1(A:-4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.005

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	-2	GLY	0	0.013	0.003	3.870	-1.233	-0.126	-0.003	-0.466	-0.638	0.002
4	A	-1	SER	0	-0.040	0.002	3.137	0.300	1.229	0.041	-0.297	-0.674	0.000
5	A	0	HIS	1	0.808	0.878	4.934	1.712	1.787	-0.001	-0.012	-0.063	0.000
6	A	1	MET	0	-0.016	-0.003	8.478	-0.086	-0.086	0.000	0.000	0.000	0.000
7	A	2	LEU	0	-0.039	-0.016	10.808	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	3	ILE	0	0.015	0.020	12.315	0.072	0.072	0.000	0.000	0.000	0.000
9	A	4	ILE	0	-0.032	-0.031	15.118	0.009	0.009	0.000	0.000	0.000	0.000
10	A	5	ILE	0	0.034	0.012	18.282	0.027	0.027	0.000	0.000	0.000	0.000
11	A	6	GLY	0	-0.032	-0.013	21.276	0.004	0.004	0.000	0.000	0.000	0.000
12	A	7	GLU	-1	-0.869	-0.959	24.275	-0.195	-0.195	0.000	0.000	0.000	0.000
13	A	8	LYS	1	0.790	0.882	26.391	0.168	0.168	0.000	0.000	0.000	0.000
14	A	9	ILE	0	-0.031	-0.004	29.681	0.011	0.011	0.000	0.000	0.000	0.000
15	A	10	ASN	0	0.151	0.083	29.853	0.009	0.009	0.000	0.000	0.000	0.000
16	A	11	GLY	0	0.084	0.034	32.782	0.004	0.004	0.000	0.000	0.000	0.000
17	A	12	THR	0	-0.047	-0.031	33.647	0.009	0.009	0.000	0.000	0.000	0.000
18	A	13	ILE	0	-0.060	-0.024	31.958	0.004	0.004	0.000	0.000	0.000	0.000
19	A	14	PRO	0	0.014	0.009	35.886	0.004	0.004	0.000	0.000	0.000	0.000
20	A	15	SER	0	-0.029	-0.033	37.171	0.002	0.002	0.000	0.000	0.000	0.000
21	A	16	VAL	0	0.008	0.016	34.453	0.003	0.003	0.000	0.000	0.000	0.000
22	A	17	LYS	1	0.905	0.961	37.915	0.096	0.096	0.000	0.000	0.000	0.000
23	A	18	LYS	1	0.855	0.893	40.284	0.073	0.073	0.000	0.000	0.000	0.000
24	A	19	ALA	0	-0.008	0.006	39.916	0.003	0.003	0.000	0.000	0.000	0.000
25	A	20	ILE	0	0.008	-0.004	37.473	0.002	0.002	0.000	0.000	0.000	0.000
26	A	21	GLU	-1	-0.888	-0.916	41.803	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	22	ALA	0	-0.043	-0.028	45.181	0.003	0.003	0.000	0.000	0.000	0.000
28	A	23	LYS	1	0.900	0.955	43.711	0.077	0.077	0.000	0.000	0.000	0.000
29	A	24	ASP	-1	-0.851	-0.923	42.698	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	25	GLU	-1	-0.884	-0.949	40.978	-0.079	-0.079	0.000	0.000	0.000	0.000
31	A	26	LYS	1	0.842	0.913	39.809	0.076	0.076	0.000	0.000	0.000	0.000
32	A	27	LEU	0	-0.003	-0.003	37.004	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	28	ILE	0	0.023	0.008	35.443	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	29	ARG	1	0.969	0.986	34.749	0.082	0.082	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.830	-0.904	34.637	-0.097	-0.097	0.000	0.000	0.000	0.000
36	A	31	LEU	0	-0.061	-0.030	31.995	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	32	ALA	0	0.047	0.033	30.446	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.005	0.020	29.737	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	34	ARG	1	0.960	0.980	29.542	0.111	0.111	0.000	0.000	0.000	0.000
40	A	35	GLN	0	-0.003	-0.014	26.274	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	36	SER	0	0.041	0.018	25.038	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	37	GLU	-1	-0.951	-0.970	24.941	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	38	ALA	0	-0.127	-0.068	23.989	0.000	0.000	0.000	0.000	0.000	0.000
44	A	39	GLY	0	-0.014	-0.002	20.655	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	40	ALA	0	-0.053	-0.013	20.223	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	41	ASP	-1	-0.840	-0.915	17.577	-0.391	-0.391	0.000	0.000	0.000	0.000
47	A	42	TYR	0	-0.005	-0.007	18.649	0.018	0.018	0.000	0.000	0.000	0.000
48	A	43	ILE	0	-0.054	-0.031	23.305	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	44	ASP	-1	-0.788	-0.892	25.609	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	45	VAL	0	-0.029	-0.014	27.274	0.011	0.011	0.000	0.000	0.000	0.000
51	A	46	CYS	0	-0.012	-0.001	30.788	0.004	0.004	0.000	0.000	0.000	0.000
52	A	47	ALA	0	0.026	0.013	32.648	0.004	0.004	0.000	0.000	0.000	0.000
53	A	48	SER	0	-0.032	-0.032	35.317	0.006	0.006	0.000	0.000	0.000	0.000
54	A	49	THR	0	-0.021	-0.004	37.129	0.002	0.002	0.000	0.000	0.000	0.000
55	A	50	SER	0	-0.034	-0.040	40.561	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	51	PRO	0	0.046	0.005	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	52	GLU	-1	-0.864	-0.910	42.226	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	53	LEU	0	0.023	0.013	43.845	0.002	0.002	0.000	0.000	0.000	0.000
59	A	54	GLU	-1	-0.822	-0.854	36.010	-0.110	-0.110	0.000	0.000	0.000	0.000
60	A	55	VAL	0	0.035	0.004	39.109	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	56	GLU	-1	-0.852	-0.928	39.920	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	57	THR	0	-0.009	-0.013	38.468	0.000	0.000	0.000	0.000	0.000	0.000
63	A	58	LEU	0	-0.037	-0.021	33.841	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	59	GLN	0	0.004	0.017	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	60	TRP	0	0.021	0.012	38.682	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	61	LEU	0	-0.036	-0.027	34.987	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	62	MET	0	-0.044	-0.022	33.000	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	63	ASP	-1	-0.861	-0.925	35.092	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	64	ILE	0	0.002	-0.004	37.361	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	65	VAL	0	-0.049	-0.029	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	66	GLN	0	0.015	-0.002	32.268	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	67	GLU	-1	-0.976	-0.971	34.078	-0.082	-0.082	0.000	0.000	0.000	0.000
73	A	68	ALA	0	-0.087	-0.028	34.166	0.003	0.003	0.000	0.000	0.000	0.000
74	A	69	THR	0	-0.041	-0.038	28.891	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	70	ASP	-1	-0.827	-0.908	29.167	-0.122	-0.122	0.000	0.000	0.000	0.000
76	A	71	THR	0	-0.078	-0.023	24.164	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	72	PRO	0	-0.009	-0.001	23.925	0.011	0.011	0.000	0.000	0.000	0.000
78	A	73	LEU	0	0.042	0.026	25.813	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	74	CYS	0	-0.074	-0.051	24.194	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.005	0.010	26.201	0.008	0.008	0.000	0.000	0.000	0.000
81	A	76	ASP	-1	-0.862	-0.910	28.037	-0.172	-0.172	0.000	0.000	0.000	0.000
82	A	77	SER	0	-0.006	-0.058	29.499	0.012	0.012	0.000	0.000	0.000	0.000
83	A	78	PRO	0	-0.026	0.005	31.228	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	79	ASN	0	-0.025	-0.037	32.966	0.004	0.004	0.000	0.000	0.000	0.000
85	A	80	PRO	0	0.066	0.032	32.695	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	81	ARG	1	0.928	0.958	34.242	0.082	0.082	0.000	0.000	0.000	0.000
87	A	82	ALA	0	0.023	0.012	36.020	0.003	0.003	0.000	0.000	0.000	0.000
88	A	83	ILE	0	0.038	0.015	30.188	0.001	0.001	0.000	0.000	0.000	0.000
89	A	84	GLN	0	-0.019	-0.021	33.929	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	85	GLN	0	-0.068	-0.032	35.877	0.003	0.003	0.000	0.000	0.000	0.000
91	A	86	VAL	0	0.056	0.022	34.132	0.003	0.003	0.000	0.000	0.000	0.000
92	A	87	LEU	0	0.010	0.019	29.912	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	88	LEU	0	-0.038	-0.026	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	89	TYR	0	-0.033	-0.009	36.372	0.004	0.004	0.000	0.000	0.000	0.000
95	A	90	ALA	0	-0.035	-0.003	31.248	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	91	LYS	1	0.879	0.927	33.010	0.106	0.106	0.000	0.000	0.000	0.000
97	A	92	ARG	1	0.815	0.897	27.712	0.142	0.142	0.000	0.000	0.000	0.000
98	A	93	PRO	0	-0.020	0.004	26.059	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	94	GLY	0	0.035	0.015	24.630	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	95	LEU	0	-0.065	-0.026	20.501	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	96	ILE	0	0.024	0.014	24.025	0.016	0.016	0.000	0.000	0.000	0.000
102	A	97	ASN	0	-0.064	-0.037	24.557	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	98	SER	0	0.064	0.017	24.680	0.014	0.014	0.000	0.000	0.000	0.000
104	A	99	VAL	0	-0.059	-0.014	24.890	0.014	0.014	0.000	0.000	0.000	0.000
105	A	100	SER	0	0.023	0.002	25.565	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	101	LEU	0	0.006	-0.005	26.593	0.006	0.006	0.000	0.000	0.000	0.000
107	A	102	GLU	-1	-0.953	-0.968	29.165	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	103	GLY	0	0.011	0.002	32.022	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.936	-0.971	34.557	-0.096	-0.096	0.000	0.000	0.000	0.000
110	A	105	LYS	1	0.874	0.945	29.969	0.127	0.127	0.000	0.000	0.000	0.000
111	A	106	CYS	0	-0.036	-0.020	28.067	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	107	GLU	-1	-0.795	-0.891	30.125	-0.105	-0.105	0.000	0.000	0.000	0.000
113	A	108	VAL	0	-0.019	0.005	33.523	0.004	0.004	0.000	0.000	0.000	0.000
114	A	109	ILE	0	-0.024	-0.014	28.214	0.000	0.000	0.000	0.000	0.000	0.000
115	A	110	PHE	0	-0.002	-0.016	25.034	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	111	PRO	0	0.010	0.006	29.516	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	112	LEU	0	-0.053	0.003	31.773	0.003	0.003	0.000	0.000	0.000	0.000
118	A	113	ILE	0	-0.003	0.000	25.431	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	114	GLN	0	0.008	0.021	28.341	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	115	GLY	0	0.000	0.005	28.734	0.006	0.006	0.000	0.000	0.000	0.000
121	A	116	THR	0	-0.088	-0.050	28.348	0.000	0.000	0.000	0.000	0.000	0.000
122	A	117	SER	0	0.000	-0.025	23.953	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	118	TRP	0	0.031	0.029	23.883	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	119	GLN	0	0.001	0.014	18.621	-0.034	-0.034	0.000	0.000	0.000	0.000
125	A	120	VAL	0	-0.003	-0.009	21.288	0.017	0.017	0.000	0.000	0.000	0.000
126	A	121	ILE	0	0.042	0.023	20.321	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	122	ALA	0	-0.010	-0.008	20.665	0.028	0.028	0.000	0.000	0.000	0.000
128	A	123	LEU	0	-0.001	0.003	20.965	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	124	THR	0	-0.014	-0.019	20.048	0.008	0.008	0.000	0.000	0.000	0.000
130	A	125	CYS	0	-0.019	-0.016	23.163	0.003	0.003	0.000	0.000	0.000	0.000
131	A	126	ASP	-1	-0.810	-0.895	26.919	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	127	ASN	0	0.046	0.017	30.127	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	128	SER	0	-0.066	-0.033	32.255	0.007	0.007	0.000	0.000	0.000	0.000
134	A	129	GLY	0	-0.019	0.004	31.851	0.002	0.002	0.000	0.000	0.000	0.000
135	A	130	ILE	0	-0.027	-0.023	26.481	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	131	PRO	0	0.065	0.034	24.799	0.010	0.010	0.000	0.000	0.000	0.000
137	A	132	GLN	0	-0.024	-0.027	27.045	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	133	ASP	-1	-0.850	-0.895	24.888	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	134	VAL	0	0.012	-0.015	18.299	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	135	GLN	0	-0.042	-0.025	20.764	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	136	SER	0	0.043	0.008	22.205	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	137	ARG	1	0.758	0.873	20.429	0.183	0.183	0.000	0.000	0.000	0.000
143	A	138	VAL	0	-0.023	-0.016	17.110	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	139	GLU	-1	-0.876	-0.926	19.557	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	140	ILE	0	-0.004	0.008	22.733	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	141	ALA	0	0.000	-0.014	18.395	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	142	GLN	0	-0.070	-0.032	20.319	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	143	ALA	0	0.020	0.009	21.141	0.005	0.005	0.000	0.000	0.000	0.000
149	A	144	LEU	0	-0.033	-0.022	22.161	0.005	0.005	0.000	0.000	0.000	0.000
150	A	145	VAL	0	-0.038	-0.009	18.186	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	146	GLU	-1	-0.890	-0.943	21.550	-0.112	-0.112	0.000	0.000	0.000	0.000
152	A	147	LYS	1	0.846	0.917	24.272	0.119	0.119	0.000	0.000	0.000	0.000
153	A	148	ALA	0	0.018	0.014	22.975	0.007	0.007	0.000	0.000	0.000	0.000
154	A	149	GLN	0	-0.014	-0.008	22.197	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	150	SER	0	-0.086	-0.047	24.909	0.011	0.011	0.000	0.000	0.000	0.000
156	A	151	TYR	0	-0.015	-0.014	27.746	0.009	0.009	0.000	0.000	0.000	0.000
157	A	152	ASP	-1	-0.884	-0.937	26.136	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	153	ILE	0	-0.108	-0.037	22.201	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	154	ALA	0	0.023	0.002	19.358	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	155	GLN	0	0.091	0.014	14.913	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	156	GLU	-1	-0.935	-0.966	13.714	-0.480	-0.480	0.000	0.000	0.000	0.000
162	A	157	ARG	1	0.792	0.891	15.931	0.179	0.179	0.000	0.000	0.000	0.000
163	A	158	ILE	0	0.005	0.007	17.615	0.020	0.020	0.000	0.000	0.000	0.000
164	A	159	HIS	0	0.016	0.013	15.787	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	160	ILE	0	0.008	-0.001	16.001	0.042	0.042	0.000	0.000	0.000	0.000
166	A	161	ASP	-1	-0.802	-0.910	16.532	-0.333	-0.333	0.000	0.000	0.000	0.000
167	A	162	PRO	0	0.016	0.001	16.077	0.032	0.032	0.000	0.000	0.000	0.000
168	A	163	LEU	0	-0.047	-0.013	19.293	0.025	0.025	0.000	0.000	0.000	0.000
169	A	164	VAL	0	-0.042	-0.010	19.354	0.019	0.019	0.000	0.000	0.000	0.000
170	A	165	ILE	0	0.007	0.005	21.226	0.013	0.013	0.000	0.000	0.000	0.000
171	A	166	ALA	0	0.014	0.006	23.424	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	167	LEU	0	0.004	-0.016	21.816	0.006	0.006	0.000	0.000	0.000	0.000
173	A	168	SER	0	-0.087	-0.063	24.949	0.009	0.009	0.000	0.000	0.000	0.000
174	A	169	ALA	0	0.006	0.012	28.264	0.008	0.008	0.000	0.000	0.000	0.000
175	A	170	ASP	-1	-0.762	-0.860	24.884	-0.126	-0.126	0.000	0.000	0.000	0.000
176	A	171	ASN	0	0.028	-0.001	24.522	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	172	GLY	0	-0.006	-0.001	21.480	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	173	ALA	0	-0.025	0.000	20.277	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	174	LEU	0	0.023	0.010	14.565	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	175	LEU	0	-0.002	-0.014	15.944	-0.032	-0.032	0.000	0.000	0.000	0.000
181	A	176	LYS	1	0.851	0.908	16.047	0.119	0.119	0.000	0.000	0.000	0.000
182	A	177	PHE	0	0.035	0.025	13.258	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	178	ALA	0	0.018	0.013	11.738	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	179	GLU	-1	-0.764	-0.835	12.200	-0.233	-0.233	0.000	0.000	0.000	0.000
185	A	180	ALA	0	0.011	0.000	14.220	0.003	0.003	0.000	0.000	0.000	0.000
186	A	181	THR	0	0.008	-0.009	9.946	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	182	ARG	1	0.785	0.863	9.067	0.150	0.150	0.000	0.000	0.000	0.000
188	A	183	GLN	0	-0.051	-0.047	10.515	0.016	0.016	0.000	0.000	0.000	0.000
189	A	184	ILE	0	0.039	0.021	13.283	0.015	0.015	0.000	0.000	0.000	0.000
190	A	185	LYS	1	0.852	0.907	6.894	1.078	1.078	0.000	0.000	0.000	0.000
191	A	186	ALA	0	-0.072	-0.024	9.706	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	187	ASN	0	-0.004	0.001	10.555	0.058	0.058	0.000	0.000	0.000	0.000
193	A	188	TYR	0	-0.003	-0.004	12.767	0.034	0.034	0.000	0.000	0.000	0.000
194	A	189	PRO	0	0.013	0.003	8.989	-0.087	-0.087	0.000	0.000	0.000	0.000
195	A	190	MET	0	-0.076	-0.042	9.472	-0.217	-0.217	0.000	0.000	0.000	0.000
196	A	191	ILE	0	-0.004	0.035	12.002	0.003	0.003	0.000	0.000	0.000	0.000
197	A	192	ASN	0	-0.034	-0.007	11.205	-0.209	-0.209	0.000	0.000	0.000	0.000
198	A	193	VAL	0	0.009	0.004	11.590	0.086	0.086	0.000	0.000	0.000	0.000
199	A	194	THR	0	-0.041	-0.039	12.995	-0.056	-0.056	0.000	0.000	0.000	0.000
200	A	195	SER	0	0.015	-0.017	15.776	0.028	0.028	0.000	0.000	0.000	0.000
201	A	196	GLY	0	0.069	0.054	18.174	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	197	LEU	0	-0.008	-0.014	17.709	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	198	SER	0	-0.029	-0.022	21.149	0.009	0.009	0.000	0.000	0.000	0.000
204	A	199	ASN	0	0.060	0.028	23.939	0.020	0.020	0.000	0.000	0.000	0.000
205	A	200	ILE	0	0.017	0.027	20.385	0.016	0.016	0.000	0.000	0.000	0.000
206	A	201	SER	0	0.025	-0.010	23.256	0.017	0.017	0.000	0.000	0.000	0.000
207	A	202	PHE	0	-0.006	-0.002	25.893	0.011	0.011	0.000	0.000	0.000	0.000
208	A	203	GLY	0	0.040	0.031	29.133	0.001	0.001	0.000	0.000	0.000	0.000
209	A	204	MET	0	-0.024	0.008	25.514	0.002	0.002	0.000	0.000	0.000	0.000
210	A	205	PRO	0	0.017	0.007	30.210	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	206	LEU	0	0.017	-0.013	28.785	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	207	ARG	1	0.937	0.961	27.209	0.136	0.136	0.000	0.000	0.000	0.000
213	A	208	LYS	1	0.935	0.977	25.453	0.135	0.135	0.000	0.000	0.000	0.000
214	A	209	VAL	0	0.085	0.044	23.911	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	210	VAL	0	-0.003	0.009	22.402	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	211	ASN	0	0.068	0.042	21.037	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	212	GLN	0	-0.010	0.000	19.610	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	213	ASN	0	-0.028	-0.025	17.825	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	214	PHE	0	0.004	0.006	16.389	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	215	LEU	0	0.047	0.024	14.808	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	216	THR	0	-0.022	-0.014	13.047	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	217	LEU	0	-0.015	-0.021	11.588	-0.084	-0.084	0.000	0.000	0.000	0.000
223	A	218	ALA	0	0.028	0.021	10.994	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	219	MET	0	-0.030	-0.009	9.756	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	220	PHE	0	-0.072	-0.028	5.640	-0.230	-0.230	0.000	0.000	0.000	0.000
226	A	221	ALA	0	-0.048	-0.031	6.204	-0.211	-0.211	0.000	0.000	0.000	0.000
227	A	222	GLY	0	-0.013	-0.001	6.506	0.005	0.005	0.000	0.000	0.000	0.000
228	A	223	MET	0	-0.066	-0.008	7.450	0.049	0.049	0.000	0.000	0.000	0.000
229	A	224	ASP	-1	-0.784	-0.850	8.840	-1.270	-1.270	0.000	0.000	0.000	0.000
230	A	225	SER	0	0.016	-0.006	10.716	0.021	0.021	0.000	0.000	0.000	0.000
231	A	226	ALA	0	0.003	-0.006	14.415	0.002	0.002	0.000	0.000	0.000	0.000
232	A	227	ILE	0	0.013	0.049	17.261	0.010	0.010	0.000	0.000	0.000	0.000
233	A	228	LEU	0	-0.013	-0.023	18.242	0.005	0.005	0.000	0.000	0.000	0.000
234	A	229	ASP	-1	-0.773	-0.887	22.368	-0.161	-0.161	0.000	0.000	0.000	0.000
235	A	230	PRO	0	0.004	-0.003	22.169	0.002	0.002	0.000	0.000	0.000	0.000
236	A	231	LEU	0	-0.023	-0.015	23.519	0.009	0.009	0.000	0.000	0.000	0.000
237	A	232	ASN	0	-0.055	-0.014	24.778	0.025	0.025	0.000	0.000	0.000	0.000
238	A	233	ARG	1	0.896	0.910	24.126	0.107	0.107	0.000	0.000	0.000	0.000
239	A	234	ASP	-1	-0.900	-0.937	23.761	-0.143	-0.143	0.000	0.000	0.000	0.000
240	A	235	LEU	0	-0.024	-0.009	19.965	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	236	LEU	0	0.012	0.014	19.463	-0.029	-0.029	0.000	0.000	0.000	0.000
242	A	237	ALA	0	-0.014	-0.020	18.963	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	238	ALA	0	0.029	0.017	17.926	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	239	LEU	0	0.035	0.033	14.469	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	240	LEU	0	0.009	-0.008	13.926	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	241	ALA	0	-0.017	-0.008	14.227	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	242	THR	0	0.006	-0.011	10.383	0.014	0.014	0.000	0.000	0.000	0.000
248	A	243	GLU	-1	-0.751	-0.871	9.759	-1.016	-1.016	0.000	0.000	0.000	0.000
249	A	244	ALA	0	-0.069	-0.042	9.222	-0.056	-0.056	0.000	0.000	0.000	0.000
250	A	245	LEU	0	-0.030	-0.019	10.189	0.059	0.059	0.000	0.000	0.000	0.000
251	A	246	LEU	0	-0.028	0.007	5.584	0.049	0.049	0.000	0.000	0.000	0.000
252	A	247	GLY	0	-0.007	0.008	5.052	-0.295	-0.225	-0.001	0.000	-0.068	0.000
253	A	248	ARG	1	0.876	0.928	5.352	1.802	1.802	0.000	0.000	0.000	0.000
254	A	249	ASP	-1	-0.744	-0.849	8.195	-0.184	-0.184	0.000	0.000	0.000	0.000
255	A	250	LYS	1	0.913	0.945	7.567	0.319	0.319	0.000	0.000	0.000	0.000
256	A	251	HIS	0	-0.011	-0.018	13.076	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	252	CYS	0	0.033	0.034	13.844	0.019	0.019	0.000	0.000	0.000	0.000
258	A	253	ARG	1	0.895	0.952	15.728	0.050	0.050	0.000	0.000	0.000	0.000
259	A	254	ASN	0	-0.018	-0.029	15.046	0.025	0.025	0.000	0.000	0.000	0.000
260	A	255	PHE	0	0.053	0.030	16.466	0.016	0.016	0.000	0.000	0.000	0.000
261	A	256	ALA	0	-0.009	-0.007	18.348	0.016	0.016	0.000	0.000	0.000	0.000
262	A	257	ASN	0	-0.003	-0.019	20.927	0.026	0.026	0.000	0.000	0.000	0.000
263	A	258	ALA	0	0.029	0.038	20.957	0.011	0.011	0.000	0.000	0.000	0.000
264	A	259	TYR	0	0.025	0.011	22.607	0.007	0.007	0.000	0.000	0.000	0.000
265	A	260	ARG	1	0.875	0.935	24.008	0.080	0.080	0.000	0.000	0.000	0.000
266	A	261	LYS	1	0.896	0.934	24.314	0.126	0.126	0.000	0.000	0.000	0.000
267	A	262	ASN	0	-0.049	-0.020	27.640	0.002	0.002	0.000	0.000	0.000	0.000
268	A	263	LYS	1	0.937	0.963	24.210	0.162	0.162	0.000	0.000	0.000	0.000
269	A	264	ILE	0	0.029	0.039	20.601	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	265	GLY	0	0.024	0.008	24.813	0.012	0.012	0.000	0.000	0.000	0.000
271	A	266	PRO	0	0.036	0.009	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	267	LEU	0	-0.021	0.013	30.427	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	268	LYS	1	0.965	0.986	30.243	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)