FMO DATABASE

FMODB ID: JQK59

Calculation Name: 5K9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5K9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZVY3

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3598303.86609
FMO2-HF: Nuclear repulsion	3494179.304787
FMO2-HF: Total energy	-104124.561302
FMO2-MP2: Total energy	-104423.032266

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-2.123	-0.921	-0.019	-0.543	-0.641	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.016

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	ASN	0	0.066	0.045	3.872	0.250	1.452	-0.019	-0.543	-0.641	0.001
4	A	3	ARG	1	0.843	0.881	6.752	0.067	0.067	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.008	0.005	9.721	0.070	0.070	0.000	0.000	0.000	0.000
6	A	5	ASP	-1	-0.777	-0.844	8.310	-0.838	-0.838	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.943	0.973	7.119	-1.309	-1.309	0.000	0.000	0.000	0.000
8	A	7	THR	0	-0.012	-0.007	10.710	0.041	0.041	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.009	-0.013	13.654	0.008	0.008	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.954	-0.967	9.819	0.143	0.143	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.947	0.971	14.272	-0.311	-0.311	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.024	0.004	16.387	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.971	0.994	16.567	0.079	0.079	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.037	-0.018	17.517	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	14	ASN	0	-0.039	-0.013	19.424	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.873	0.933	22.013	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	16	LYS	1	0.942	0.982	22.467	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.849	0.915	22.464	0.016	0.016	0.000	0.000	0.000	0.000
19	A	18	MET	0	0.011	0.013	19.194	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.016	0.001	22.095	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.046	-0.024	21.568	0.004	0.004	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.001	0.002	23.172	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	22	TYR	0	0.057	0.041	24.228	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.048	-0.024	26.015	0.007	0.007	0.000	0.000	0.000	0.000
25	A	24	THR	0	0.031	0.014	26.667	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	25	ALA	0	0.004	-0.003	25.767	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.034	-0.004	27.819	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.822	-0.846	31.080	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	28	PRO	0	-0.041	-0.034	32.386	0.003	0.003	0.000	0.000	0.000	0.000
30	A	29	TYR	0	0.033	-0.010	34.438	0.000	0.000	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.055	0.021	31.299	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.936	-0.963	30.601	0.020	0.020	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.038	-0.008	32.061	0.006	0.006	0.000	0.000	0.000	0.000
34	A	33	THR	0	0.036	0.021	26.003	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.033	0.007	24.484	0.001	0.001	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.007	-0.002	26.174	0.009	0.009	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.016	0.009	28.785	0.004	0.004	0.000	0.000	0.000	0.000
38	A	37	MET	0	-0.028	0.003	20.777	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	HIS	0	0.026	0.006	22.134	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.030	-0.006	25.265	0.008	0.008	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.030	0.007	25.462	0.000	0.000	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.034	0.014	21.139	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.889	0.955	23.825	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.056	-0.026	26.613	0.000	0.000	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.015	-0.013	25.485	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	45	ALA	0	-0.036	-0.011	23.073	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.805	-0.893	19.304	0.067	0.067	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.002	-0.019	16.645	0.012	0.012	0.000	0.000	0.000	0.000
49	A	48	LEU	0	-0.008	0.005	18.744	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.858	-0.933	19.532	-0.095	-0.095	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.031	-0.030	21.420	0.012	0.012	0.000	0.000	0.000	0.000
52	A	51	GLY	0	0.017	-0.001	22.918	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.023	-0.027	21.694	0.010	0.010	0.000	0.000	0.000	0.000
54	A	53	PRO	0	-0.015	-0.012	25.991	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.014	-0.015	29.340	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	55	SER	0	-0.003	-0.005	31.269	0.003	0.003	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.757	-0.891	32.931	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	57	PRO	0	-0.116	-0.043	34.959	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	MET	0	0.006	0.006	30.243	0.001	0.001	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.058	-0.034	32.302	0.000	0.000	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.898	-0.928	30.942	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	61	GLY	0	-0.025	-0.011	34.277	0.004	0.004	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.057	0.005	36.174	0.001	0.001	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.078	-0.049	35.154	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.064	0.025	30.271	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.032	0.032	33.791	0.001	0.001	0.000	0.000	0.000	0.000
67	A	66	ARG	1	0.963	0.975	35.850	0.020	0.020	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.024	0.000	33.235	0.003	0.003	0.000	0.000	0.000	0.000
69	A	68	MET	0	0.005	0.019	28.706	0.002	0.002	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.920	-0.957	33.491	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.775	0.853	35.734	0.014	0.014	0.000	0.000	0.000	0.000
72	A	71	ALA	0	-0.007	0.007	31.883	0.002	0.002	0.000	0.000	0.000	0.000
73	A	72	LEU	0	-0.008	-0.013	32.248	0.002	0.002	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.030	0.005	34.991	0.001	0.001	0.000	0.000	0.000	0.000
75	A	74	HIS	0	-0.067	-0.032	34.507	0.003	0.003	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.066	-0.034	34.683	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.016	0.016	28.801	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	HIS	0	-0.010	-0.024	28.817	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	CYS	0	0.016	-0.007	23.546	0.003	0.003	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.771	-0.854	23.784	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.860	-0.918	24.558	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.014	-0.016	22.138	0.009	0.009	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.012	0.008	18.612	0.008	0.008	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.007	-0.003	20.672	0.020	0.020	0.000	0.000	0.000	0.000
85	A	84	MET	0	-0.037	-0.006	23.128	0.014	0.014	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.007	0.003	17.062	0.014	0.014	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.964	0.988	18.571	0.003	0.003	0.000	0.000	0.000	0.000
88	A	87	GLN	0	-0.015	-0.010	19.824	0.021	0.021	0.000	0.000	0.000	0.000
89	A	88	PHE	0	-0.015	-0.015	17.927	0.012	0.012	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.784	0.875	13.714	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.819	0.928	17.855	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.055	-0.030	20.500	0.011	0.011	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.793	-0.881	17.872	0.191	0.191	0.000	0.000	0.000	0.000
94	A	93	THR	0	0.018	0.006	13.521	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.994	-0.979	12.936	0.407	0.407	0.000	0.000	0.000	0.000
96	A	95	THR	0	-0.006	-0.002	13.762	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	96	PRO	0	-0.042	-0.017	13.327	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.009	-0.002	14.590	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.026	-0.008	15.237	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.000	0.014	17.721	0.024	0.024	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.004	0.000	19.848	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.034	0.011	22.586	0.015	0.015	0.000	0.000	0.000	0.000
103	A	102	TYR	0	-0.033	-0.018	24.627	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	103	LEU	0	0.035	0.012	22.897	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	104	ASN	0	0.030	0.012	25.262	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.027	-0.021	26.075	0.002	0.002	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.011	0.006	20.181	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	GLU	-1	-0.969	-0.984	23.401	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.064	-0.034	25.086	0.005	0.005	0.000	0.000	0.000	0.000
110	A	109	TYR	0	-0.114	-0.069	21.324	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	GLY	0	0.041	0.029	23.228	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	TYR	0	0.007	-0.013	19.294	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.922	-0.980	16.620	-0.208	-0.208	0.000	0.000	0.000	0.000
114	A	113	LEU	0	0.030	0.020	17.032	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	114	PHE	0	0.027	-0.002	18.038	0.010	0.010	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.018	-0.001	13.819	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	GLN	0	0.010	0.001	13.440	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	117	GLN	0	0.040	0.021	14.529	0.036	0.036	0.000	0.000	0.000	0.000
119	A	118	ALA	0	0.027	0.010	15.072	0.027	0.027	0.000	0.000	0.000	0.000
120	A	119	VAL	0	-0.021	-0.006	9.411	0.033	0.033	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.992	-0.994	12.225	0.054	0.054	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.088	-0.034	14.077	0.044	0.044	0.000	0.000	0.000	0.000
123	A	122	GLY	0	-0.028	-0.016	12.815	0.041	0.041	0.000	0.000	0.000	0.000
124	A	123	VAL	0	-0.023	-0.017	13.742	0.013	0.013	0.000	0.000	0.000	0.000
125	A	124	ASP	-1	-0.767	-0.863	10.782	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.064	0.005	11.238	-0.139	-0.139	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.015	0.019	13.844	0.047	0.047	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.013	-0.018	17.150	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.009	0.001	19.898	0.017	0.017	0.000	0.000	0.000	0.000
130	A	129	VAL	0	-0.008	-0.013	22.307	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.836	-0.917	25.668	-0.102	-0.102	0.000	0.000	0.000	0.000
132	A	131	LEU	0	-0.015	0.007	20.663	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.016	0.003	23.784	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.007	-0.032	22.439	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.784	-0.863	23.146	-0.152	-0.152	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.929	-0.960	24.984	-0.117	-0.117	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.006	0.002	19.857	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.862	-0.917	19.190	-0.249	-0.249	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.025	-0.027	18.535	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.062	0.024	17.166	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	140	SER	0	0.005	0.015	14.943	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.853	0.909	13.530	0.341	0.341	0.000	0.000	0.000	0.000
143	A	142	VAL	0	-0.011	0.001	13.238	-0.042	-0.042	0.000	0.000	0.000	0.000
144	A	143	TRP	0	0.051	-0.002	12.481	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	144	GLN	0	-0.004	0.019	8.931	0.003	0.003	0.000	0.000	0.000	0.000
146	A	145	LYS	1	0.871	0.939	8.149	0.149	0.149	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.010	0.004	8.600	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	147	GLY	0	-0.013	0.005	6.131	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.038	-0.007	6.920	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	149	TYR	0	-0.084	-0.118	7.114	-0.138	-0.138	0.000	0.000	0.000	0.000
151	A	150	SER	0	0.000	-0.004	11.330	0.100	0.100	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.044	-0.010	14.781	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	152	TYR	0	0.043	0.020	16.008	0.019	0.019	0.000	0.000	0.000	0.000
154	A	153	LEU	0	0.047	0.021	19.876	0.010	0.010	0.000	0.000	0.000	0.000
155	A	154	CYS	0	-0.097	-0.042	23.471	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	155	SER	0	0.067	0.030	25.803	0.011	0.011	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.041	0.008	29.446	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.023	-0.006	32.171	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.014	0.023	26.024	0.003	0.003	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.069	0.031	29.484	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.055	0.009	28.204	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.922	-0.957	27.051	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.855	0.892	25.301	0.115	0.115	0.000	0.000	0.000	0.000
164	A	163	MET	0	-0.002	0.004	23.376	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.059	-0.024	22.465	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	165	TYR	0	0.008	0.008	19.666	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	166	ILE	0	0.035	0.003	19.200	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.087	-0.064	17.972	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	168	GLN	0	-0.044	-0.003	16.163	0.006	0.006	0.000	0.000	0.000	0.000
170	A	169	HIS	0	-0.030	-0.014	14.521	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.010	0.013	13.977	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.029	-0.013	9.984	-0.157	-0.157	0.000	0.000	0.000	0.000
173	A	172	GLY	0	0.059	0.024	12.014	0.069	0.069	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.019	-0.033	13.280	0.043	0.043	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.010	0.010	17.046	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	175	TYR	0	0.021	0.011	20.059	0.021	0.021	0.000	0.000	0.000	0.000
177	A	176	TYR	0	0.023	-0.009	22.769	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	VAL	0	0.024	-0.002	26.154	0.012	0.012	0.000	0.000	0.000	0.000
179	A	178	SER	0	-0.023	-0.037	29.171	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.016	0.031	32.015	0.007	0.007	0.000	0.000	0.000	0.000
181	A	187	ALA	0	0.006	-0.011	42.587	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.049	0.034	35.904	0.002	0.002	0.000	0.000	0.000	0.000
183	A	189	LYS	1	0.929	0.963	40.378	0.028	0.028	0.000	0.000	0.000	0.000
184	A	190	LEU	0	0.068	0.028	35.824	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	191	PRO	0	0.007	-0.009	37.586	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.898	-0.946	38.605	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	193	LEU	0	0.015	0.011	32.276	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.945	0.986	33.860	0.026	0.026	0.000	0.000	0.000	0.000
189	A	195	ALA	0	-0.014	-0.007	33.677	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	196	GLN	0	0.014	0.001	33.897	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	197	TYR	0	-0.028	-0.038	25.251	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.008	-0.019	29.300	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	199	GLN	0	-0.029	0.000	29.965	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.842	0.920	26.460	0.109	0.109	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.878	0.910	23.478	0.086	0.086	0.000	0.000	0.000	0.000
196	A	202	ALA	0	-0.028	-0.004	24.932	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	203	GLN	0	-0.049	-0.028	25.947	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	204	SER	0	-0.039	-0.015	21.613	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.923	0.971	17.386	0.234	0.234	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.025	0.007	13.948	0.014	0.014	0.000	0.000	0.000	0.000
201	A	207	PRO	0	-0.021	-0.007	16.714	0.028	0.028	0.000	0.000	0.000	0.000
202	A	208	LEU	0	-0.017	0.006	19.998	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	209	MET	0	0.011	0.051	19.230	0.025	0.025	0.000	0.000	0.000	0.000
204	A	210	VAL	0	-0.006	-0.001	23.747	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	211	GLY	0	0.064	0.046	26.679	0.007	0.007	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.031	-0.025	27.498	0.002	0.002	0.000	0.000	0.000	0.000
207	A	213	GLY	0	-0.011	-0.011	31.239	0.002	0.002	0.000	0.000	0.000	0.000
208	A	214	ILE	0	0.012	0.015	30.150	0.004	0.004	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.952	0.961	33.263	0.024	0.024	0.000	0.000	0.000	0.000
210	A	216	THR	0	0.044	0.023	35.942	0.002	0.002	0.000	0.000	0.000	0.000
211	A	217	PRO	0	0.063	0.015	34.613	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	218	GLU	-1	-0.909	-0.943	35.179	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	219	MET	0	-0.044	-0.008	34.997	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.025	-0.003	31.107	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	221	ALA	0	0.042	0.020	31.563	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	222	GLN	0	0.020	-0.010	33.454	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	223	VAL	0	-0.012	-0.011	29.913	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	224	ALA	0	0.017	0.013	28.870	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	225	GLU	-1	-0.947	-0.965	29.505	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	226	PHE	0	-0.094	-0.051	30.560	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	227	ALA	0	-0.007	0.004	27.264	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	228	ASP	-1	-0.796	-0.873	22.127	-0.085	-0.085	0.000	0.000	0.000	0.000
223	A	229	GLY	0	0.020	-0.014	23.259	0.010	0.010	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.085	-0.030	24.376	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	231	ILE	0	0.067	0.029	22.607	0.005	0.005	0.000	0.000	0.000	0.000
226	A	232	VAL	0	-0.061	-0.036	26.165	0.001	0.001	0.000	0.000	0.000	0.000
227	A	233	GLY	0	0.040	0.020	28.289	0.000	0.000	0.000	0.000	0.000	0.000
228	A	234	ALA	0	0.035	-0.004	29.825	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	ALA	0	-0.040	-0.020	32.893	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.073	0.036	29.057	0.003	0.003	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.022	0.029	31.103	0.003	0.003	0.000	0.000	0.000	0.000
232	A	238	ASN	0	-0.034	-0.030	33.782	0.001	0.001	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.880	-0.933	35.343	0.007	0.007	0.000	0.000	0.000	0.000
234	A	240	ILE	0	-0.011	-0.002	31.526	0.003	0.003	0.000	0.000	0.000	0.000
235	A	241	ILE	0	-0.023	-0.014	36.095	0.002	0.002	0.000	0.000	0.000	0.000
236	A	242	GLU	-1	-0.929	-0.968	38.604	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	243	ALA	0	-0.025	-0.010	38.890	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	TYR	0	0.002	-0.001	38.909	0.002	0.002	0.000	0.000	0.000	0.000
239	A	245	GLU	-1	-0.874	-0.945	40.890	0.002	0.002	0.000	0.000	0.000	0.000
240	A	246	ALA	0	-0.087	-0.024	43.886	0.000	0.000	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.818	0.903	44.643	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	248	LYS	1	0.922	0.969	42.540	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	249	ASP	-1	-0.802	-0.924	37.557	0.031	0.031	0.000	0.000	0.000	0.000
244	A	250	PRO	0	0.021	0.015	35.519	0.000	0.000	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.011	-0.002	31.641	0.000	0.000	0.000	0.000	0.000	0.000
246	A	252	GLN	0	-0.024	-0.015	33.710	0.000	0.000	0.000	0.000	0.000	0.000
247	A	253	ALA	0	-0.002	0.016	36.070	0.000	0.000	0.000	0.000	0.000	0.000
248	A	254	SER	0	-0.011	-0.012	31.814	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	GLY	0	0.062	0.029	31.373	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.005	0.005	32.435	0.001	0.001	0.000	0.000	0.000	0.000
251	A	257	LEU	0	-0.002	0.019	33.763	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	258	LEU	0	0.011	-0.005	26.542	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	259	SER	0	0.043	0.016	30.578	0.003	0.003	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.051	-0.035	31.928	0.001	0.001	0.000	0.000	0.000	0.000
255	A	261	MET	0	-0.067	-0.031	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	262	ARG	1	0.798	0.907	23.835	-0.042	-0.042	0.000	0.000	0.000	0.000
257	A	263	GLN	0	-0.030	-0.024	29.704	0.003	0.003	0.000	0.000	0.000	0.000
258	A	264	ALA	0	-0.026	-0.008	32.608	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	ILE	0	-0.029	-0.021	27.524	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	266	ASP	-1	-0.869	-0.943	27.699	0.043	0.043	0.000	0.000	0.000	0.000
261	A	267	ASN	0	-0.032	-0.002	30.231	0.005	0.005	0.000	0.000	0.000	0.000
262	A	268	ILE	0	0.018	0.061	30.791	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	269	GLY	0	-0.033	-0.008	32.310	0.003	0.003	0.000	0.000	0.000	0.000
264	A	270	SER	0	-0.105	-0.081	34.311	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	MET	0	-0.015	-0.016	36.827	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)