FMO DATABASE

FMODB ID: MN27Z

Calculation Name: 2PLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PLC

Chain ID: A

ChEMBL ID:

UniProt ID: P34024

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	274
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4033699.880196
FMO2-HF: Nuclear repulsion	3925404.301159
FMO2-HF: Total energy	-108295.579036
FMO2-MP2: Total energy	-108615.433704

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:21:VAL)

Summations of interaction energy for fragment #1(A:21:VAL)

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.
-5.503	-0.121	2.169	-2.381	-5.169	-0.01

Interaction energy analysis for fragmet #1(A:21:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.001

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	23	THR	0	0.022	-0.009	2.700	-3.207	-0.704	0.562	-1.291	-1.775	-0.006
4	A	24	LYS	1	0.857	0.918	5.374	0.002	0.119	-0.001	-0.004	-0.111	0.000
5	A	25	GLN	0	0.010	0.012	4.018	-0.033	0.203	0.000	-0.039	-0.197	0.000
6	A	26	TRP	0	0.021	0.019	2.620	-1.627	-0.429	0.636	-0.675	-1.159	-0.002
7	A	27	MET	0	0.026	0.019	3.579	-0.420	-0.335	0.003	0.166	-0.255	0.000
8	A	28	SER	0	-0.058	-0.034	4.152	0.072	0.181	-0.001	-0.010	-0.097	0.000
9	A	29	ALA	0	-0.025	0.002	2.467	-0.626	-0.024	0.969	-0.452	-1.119	-0.002
10	A	30	LEU	0	-0.021	0.012	4.436	0.048	0.181	-0.001	-0.022	-0.110	0.000
11	A	31	PRO	0	0.047	0.012	7.509	0.143	0.143	0.000	0.000	0.000	0.000
12	A	32	ASP	-1	-0.767	-0.888	10.808	-0.465	-0.465	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.002	-0.008	13.343	0.013	0.013	0.000	0.000	0.000	0.000
14	A	34	THR	0	-0.015	0.004	11.945	0.035	0.035	0.000	0.000	0.000	0.000
15	A	35	ASN	0	0.004	-0.013	14.560	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	LEU	0	0.040	0.007	14.197	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.038	-0.027	16.325	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	38	ALA	0	0.033	0.042	15.994	0.008	0.008	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.067	-0.029	11.141	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.043	-0.024	12.237	0.095	0.095	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.006	-0.021	11.700	-0.129	-0.129	0.000	0.000	0.000	0.000
22	A	42	PRO	0	0.011	0.017	10.973	0.080	0.080	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.023	0.000	14.075	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.050	-0.010	16.921	0.010	0.010	0.000	0.000	0.000	0.000
25	A	45	HIS	0	0.004	-0.025	19.566	0.002	0.002	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.846	-0.925	23.331	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	47	THR	0	-0.027	-0.015	20.007	0.005	0.005	0.000	0.000	0.000	0.000
28	A	48	MET	0	0.045	0.008	22.398	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.069	0.065	24.792	0.014	0.014	0.000	0.000	0.000	0.000
30	A	50	TYR	0	-0.025	-0.025	22.506	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	51	ASN	0	-0.011	-0.035	26.104	0.014	0.014	0.000	0.000	0.000	0.000
32	A	52	GLY	0	0.020	0.017	28.856	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.786	-0.884	32.125	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	54	ILE	0	0.059	0.011	35.831	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	THR	0	0.041	0.017	38.043	0.002	0.002	0.000	0.000	0.000	0.000
36	A	56	TRP	0	-0.023	0.006	28.684	0.003	0.003	0.000	0.000	0.000	0.000
37	A	57	THR	0	-0.094	-0.054	34.527	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.002	0.003	36.001	0.001	0.001	0.000	0.000	0.000	0.000
39	A	59	THR	0	-0.019	-0.012	36.952	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	60	LYS	1	0.942	0.977	30.141	0.033	0.033	0.000	0.000	0.000	0.000
41	A	61	PRO	0	-0.045	-0.032	32.618	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.011	-0.016	33.151	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	63	ALA	0	0.050	0.034	32.602	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.086	-0.016	26.521	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.023	0.008	25.384	0.003	0.003	0.000	0.000	0.000	0.000
46	A	66	GLN	0	-0.052	-0.028	20.913	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.005	-0.016	21.935	0.009	0.009	0.000	0.000	0.000	0.000
48	A	68	MET	0	-0.035	-0.001	15.839	0.013	0.013	0.000	0.000	0.000	0.000
49	A	69	SER	0	0.083	0.038	20.001	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	70	LEU	0	0.073	0.019	18.456	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	71	TYR	0	0.024	-0.015	14.003	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	72	GLN	0	0.010	0.006	14.750	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.026	-0.020	13.907	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	74	LEU	0	0.025	0.030	12.569	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.786	-0.866	10.018	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.052	-0.021	9.220	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	77	GLY	0	-0.003	-0.007	8.468	-0.104	-0.104	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.029	0.009	9.285	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.755	0.850	7.140	0.766	0.766	0.000	0.000	0.000	0.000
60	A	80	TYR	0	0.032	0.024	13.130	0.023	0.023	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.017	-0.016	16.814	0.007	0.007	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.761	-0.856	19.411	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	83	ILE	0	-0.017	-0.016	21.892	0.011	0.011	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.884	0.924	25.321	0.122	0.122	0.000	0.000	0.000	0.000
65	A	85	ALA	0	0.001	-0.005	29.088	0.004	0.004	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.926	0.981	31.480	0.062	0.062	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.828	-0.900	34.797	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.006	-0.008	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.062	-0.039	32.637	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	ASN	0	-0.003	0.001	32.016	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	91	ILE	0	-0.026	-0.022	27.254	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	92	TYR	0	-0.050	-0.024	30.444	0.007	0.007	0.000	0.000	0.000	0.000
73	A	93	HIS	0	0.014	0.007	30.368	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.054	0.021	32.771	0.005	0.005	0.000	0.000	0.000	0.000
75	A	95	PRO	0	-0.075	-0.053	36.207	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	ILE	0	-0.011	0.006	34.241	0.003	0.003	0.000	0.000	0.000	0.000
77	A	97	PHE	0	0.012	0.015	32.978	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	98	LEU	0	0.000	-0.025	28.319	0.003	0.003	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.068	-0.018	29.631	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	100	ALA	0	0.018	0.012	27.146	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.077	0.039	28.574	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.031	0.003	26.463	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	103	SER	0	0.042	0.015	26.514	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	104	GLY	0	0.033	0.033	26.245	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.013	0.001	22.195	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.001	-0.010	21.792	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.913	-0.932	21.906	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	108	THR	0	-0.034	-0.028	18.411	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	ILE	0	-0.036	-0.027	17.078	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	110	THR	0	0.008	-0.007	16.886	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	111	GLN	0	0.024	0.017	18.005	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	112	PHE	0	-0.036	-0.018	9.337	0.020	0.020	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.013	-0.013	13.092	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.871	0.946	14.532	0.081	0.081	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.813	0.924	11.622	0.151	0.151	0.000	0.000	0.000	0.000
96	A	116	ASN	0	-0.031	-0.029	8.795	0.018	0.018	0.000	0.000	0.000	0.000
97	A	117	PRO	0	0.067	0.032	10.682	-0.070	-0.070	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.884	0.943	8.618	0.420	0.420	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.781	-0.868	6.714	-1.218	-1.218	0.000	0.000	0.000	0.000
100	A	120	THR	0	-0.022	-0.006	10.128	0.084	0.084	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.030	0.005	12.877	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.015	0.009	15.359	0.034	0.034	0.000	0.000	0.000	0.000
103	A	123	MET	0	0.002	-0.006	18.194	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	124	ARG	1	0.866	0.942	21.029	0.154	0.154	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.023	-0.012	24.256	0.004	0.004	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.849	0.920	26.983	0.100	0.100	0.000	0.000	0.000	0.000
107	A	127	ASP	-1	-0.830	-0.909	30.079	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.854	-0.950	32.812	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	129	GLN	0	-0.018	-0.008	34.478	0.005	0.005	0.000	0.000	0.000	0.000
110	A	130	ASN	0	-0.021	-0.020	34.882	0.002	0.002	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.008	0.003	38.591	0.003	0.003	0.000	0.000	0.000	0.000
112	A	132	ASN	0	-0.020	-0.014	40.549	0.004	0.004	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.819	-0.912	39.706	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	134	SER	0	-0.050	-0.040	39.951	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.040	0.005	31.223	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.819	-0.910	34.947	-0.093	-0.093	0.000	0.000	0.000	0.000
117	A	137	TYR	0	0.041	0.012	35.403	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.925	0.973	36.508	0.059	0.059	0.000	0.000	0.000	0.000
119	A	139	ILE	0	0.004	0.000	30.423	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	GLN	0	-0.024	-0.001	31.681	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	PRO	0	-0.001	-0.002	32.514	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.018	0.005	28.806	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ILE	0	-0.005	0.002	26.684	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.022	-0.021	27.893	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	145	ILE	0	-0.017	0.009	28.080	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	TYR	0	0.013	0.001	23.964	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.884	0.936	24.366	0.081	0.081	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.849	-0.903	23.787	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	149	TYR	0	0.002	-0.006	18.006	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	150	PHE	0	0.018	0.006	20.394	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	151	TYR	0	-0.009	0.003	20.218	0.004	0.004	0.000	0.000	0.000	0.000
132	A	152	THR	0	0.016	0.007	22.137	0.011	0.011	0.000	0.000	0.000	0.000
133	A	153	THR	0	-0.022	-0.022	25.743	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	154	PRO	0	0.050	0.022	28.120	0.005	0.005	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.940	0.964	31.914	0.076	0.076	0.000	0.000	0.000	0.000
136	A	156	THR	0	-0.025	-0.007	34.359	0.001	0.001	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.734	-0.845	30.051	-0.134	-0.134	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.013	-0.001	32.439	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	159	SER	0	-0.017	-0.019	29.436	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.015	-0.013	28.081	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	161	LYS	1	0.969	1.006	21.902	0.223	0.223	0.000	0.000	0.000	0.000
142	A	162	ILE	0	-0.001	0.005	19.810	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	PRO	0	-0.013	0.009	19.120	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.022	-0.035	16.798	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.035	0.000	10.065	0.016	0.016	0.000	0.000	0.000	0.000
146	A	166	LYS	1	0.870	0.934	14.049	0.251	0.251	0.000	0.000	0.000	0.000
147	A	167	ASP	-1	-0.846	-0.904	15.889	-0.234	-0.234	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.018	-0.006	14.590	0.026	0.026	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.754	0.865	8.532	0.680	0.680	0.000	0.000	0.000	0.000
150	A	170	GLY	0	0.042	0.032	13.199	0.043	0.043	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.831	0.914	14.758	0.234	0.234	0.000	0.000	0.000	0.000
152	A	172	ILE	0	0.015	0.003	16.495	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	173	LEU	0	-0.020	-0.014	18.813	0.021	0.021	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.016	-0.012	20.437	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	175	LEU	0	-0.003	-0.004	22.341	0.002	0.002	0.000	0.000	0.000	0.000
156	A	176	SER	0	0.022	0.000	25.471	0.007	0.007	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.786	-0.880	28.884	-0.123	-0.123	0.000	0.000	0.000	0.000
158	A	178	ASN	0	-0.014	-0.001	31.220	0.004	0.004	0.000	0.000	0.000	0.000
159	A	179	HIS	0	0.078	0.035	34.688	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.005	-0.015	36.099	0.000	0.000	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.835	0.944	35.257	0.084	0.084	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.887	0.950	34.597	0.089	0.089	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.031	-0.018	30.374	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.049	0.030	29.305	0.007	0.007	0.000	0.000	0.000	0.000
165	A	185	VAL	0	-0.014	-0.009	31.106	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	186	ILE	0	0.026	0.029	30.877	0.005	0.005	0.000	0.000	0.000	0.000
167	A	187	ASN	0	0.047	0.016	33.525	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	188	SER	0	0.018	0.003	35.128	0.002	0.002	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.832	0.921	27.285	0.120	0.120	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.837	0.913	29.141	0.133	0.133	0.000	0.000	0.000	0.000
171	A	191	PHE	0	-0.023	-0.033	26.695	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.003	0.022	24.591	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	193	MET	0	-0.041	-0.017	23.925	0.006	0.006	0.000	0.000	0.000	0.000
174	A	194	GLN	0	0.002	0.000	27.477	0.000	0.000	0.000	0.000	0.000	0.000
175	A	195	PHE	0	0.028	0.006	25.291	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.034	0.012	28.377	0.011	0.011	0.000	0.000	0.000	0.000
177	A	197	ALA	0	-0.023	0.008	28.863	0.008	0.008	0.000	0.000	0.000	0.000
178	A	198	PRO	0	0.085	0.024	29.943	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	199	ASN	0	-0.076	-0.056	26.040	0.001	0.001	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.014	-0.007	24.830	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	201	VAL	0	-0.009	-0.002	25.812	0.014	0.014	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.008	-0.009	25.775	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	203	GLN	0	-0.006	0.001	25.722	0.022	0.022	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.889	-0.973	27.010	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	205	ASP	-1	-0.808	-0.842	29.450	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	206	TYR	0	0.021	0.002	30.687	0.003	0.003	0.000	0.000	0.000	0.000
187	A	207	ASN	0	-0.017	-0.019	32.051	0.006	0.006	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.037	0.033	35.248	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	PRO	0	0.014	0.045	32.246	0.004	0.004	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.037	0.018	34.395	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.086	0.022	29.327	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.950	0.967	30.526	0.058	0.058	0.000	0.000	0.000	0.000
193	A	213	THR	0	-0.003	-0.007	31.689	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.883	0.949	27.217	0.121	0.121	0.000	0.000	0.000	0.000
195	A	215	PHE	0	0.029	-0.003	23.626	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.909	0.952	27.312	0.080	0.080	0.000	0.000	0.000	0.000
197	A	217	GLH	0	-0.050	-0.066	28.853	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.010	0.042	23.028	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.018	0.005	24.290	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	220	GLN	0	-0.006	-0.010	25.155	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.012	-0.018	24.193	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	ALA	0	-0.001	0.002	20.822	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	223	TYR	0	0.015	0.006	21.952	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	224	GLN	0	-0.010	-0.006	24.345	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	225	ALA	0	-0.009	-0.006	20.962	0.001	0.001	0.000	0.000	0.000	0.000
206	A	226	SER	0	-0.039	-0.017	20.278	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.862	0.938	21.254	0.158	0.158	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.053	-0.008	23.904	0.011	0.011	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.799	-0.906	19.945	-0.307	-0.307	0.000	0.000	0.000	0.000
210	A	230	ASN	0	-0.102	-0.059	22.146	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	231	LYS	1	0.870	0.927	23.746	0.172	0.172	0.000	0.000	0.000	0.000
212	A	232	LEU	0	0.003	0.008	19.341	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	233	PHE	0	0.053	0.030	21.369	0.024	0.024	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.021	-0.003	21.033	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	235	ASN	0	0.021	-0.008	21.310	0.041	0.041	0.000	0.000	0.000	0.000
216	A	236	HIS	0	0.000	0.004	22.061	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	237	ILE	0	-0.026	-0.026	20.735	0.012	0.012	0.000	0.000	0.000	0.000
218	A	238	SER	0	-0.009	0.007	24.061	0.010	0.010	0.000	0.000	0.000	0.000
219	A	239	ALA	0	-0.012	-0.011	26.257	0.000	0.000	0.000	0.000	0.000	0.000
220	A	240	THR	0	-0.027	-0.013	30.059	0.001	0.001	0.000	0.000	0.000	0.000
221	A	241	SER	0	0.029	0.015	33.162	0.001	0.001	0.000	0.000	0.000	0.000
222	A	242	LEU	0	0.022	0.020	36.573	0.001	0.001	0.000	0.000	0.000	0.000
223	A	243	THR	0	0.012	0.004	39.158	0.002	0.002	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.067	-0.035	31.336	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	THR	0	0.050	0.009	32.629	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	246	PRO	0	0.067	0.031	28.696	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.909	0.958	25.880	0.046	0.046	0.000	0.000	0.000	0.000
228	A	248	GLN	0	0.028	0.037	27.750	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	249	TYR	0	0.025	-0.010	28.372	0.001	0.001	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.004	0.008	23.770	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.012	-0.002	23.962	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	252	ALA	0	-0.027	-0.001	25.470	0.004	0.004	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.035	-0.034	24.681	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ASN	0	0.012	0.003	19.720	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	255	ASN	0	0.075	0.035	19.632	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.909	0.974	20.515	0.085	0.085	0.000	0.000	0.000	0.000
237	A	257	VAL	0	0.004	-0.011	18.825	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.796	-0.870	14.647	-0.183	-0.183	0.000	0.000	0.000	0.000
239	A	259	GLN	0	-0.022	-0.019	16.694	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	260	PHE	0	-0.007	0.001	19.118	0.000	0.000	0.000	0.000	0.000	0.000
241	A	261	VAL	0	0.033	0.012	14.077	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.004	0.009	13.025	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	263	ASN	0	-0.001	0.007	15.722	0.013	0.013	0.000	0.000	0.000	0.000
244	A	264	LEU	0	0.039	0.013	18.291	0.006	0.006	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.005	0.004	11.842	-0.052	-0.052	0.000	0.000	0.000	0.000
246	A	266	SER	0	-0.059	-0.011	15.247	0.002	0.002	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.919	-0.959	17.182	-0.115	-0.115	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.802	0.905	16.196	0.158	0.158	0.000	0.000	0.000	0.000
249	A	269	VAL	0	0.017	0.012	17.485	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	270	ARG	1	0.876	0.933	11.939	0.447	0.447	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.045	0.031	14.689	0.040	0.040	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.009	-0.016	15.938	0.046	0.046	0.000	0.000	0.000	0.000
253	A	273	GLY	0	0.041	0.031	17.000	0.038	0.038	0.000	0.000	0.000	0.000
254	A	274	ILE	0	-0.062	-0.029	16.442	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	275	LEU	0	0.001	0.006	16.210	0.046	0.046	0.000	0.000	0.000	0.000
256	A	276	ILE	0	-0.021	-0.008	17.711	-0.023	-0.023	0.000	0.000	0.000	0.000
257	A	277	MET	0	0.000	0.001	15.736	0.027	0.027	0.000	0.000	0.000	0.000
258	A	278	ASP	-1	-0.731	-0.859	21.068	-0.129	-0.129	0.000	0.000	0.000	0.000
259	A	279	PHE	0	-0.035	-0.037	21.867	0.001	0.001	0.000	0.000	0.000	0.000
260	A	280	PRO	0	-0.003	0.023	16.642	0.006	0.006	0.000	0.000	0.000	0.000
261	A	281	GLU	-1	-0.883	-0.946	16.746	-0.048	-0.048	0.000	0.000	0.000	0.000
262	A	282	LYS	1	0.926	0.934	12.225	0.011	0.011	0.000	0.000	0.000	0.000
263	A	283	GLN	0	-0.002	0.006	11.385	-0.077	-0.077	0.000	0.000	0.000	0.000
264	A	284	THR	0	0.047	0.002	11.748	-0.058	-0.058	0.000	0.000	0.000	0.000
265	A	285	ILE	0	-0.016	-0.005	10.431	-0.062	-0.062	0.000	0.000	0.000	0.000
266	A	286	LYS	1	0.951	0.972	7.052	-0.322	-0.322	0.000	0.000	0.000	0.000
267	A	287	ASN	0	-0.008	-0.023	8.067	-0.237	-0.237	0.000	0.000	0.000	0.000
268	A	288	ILE	0	0.030	0.027	10.447	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.020	0.001	5.429	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.887	0.932	6.040	0.076	0.076	0.000	0.000	0.000	0.000
271	A	291	ASN	0	-0.013	0.016	7.846	0.071	0.071	0.000	0.000	0.000	0.000
272	A	292	ASN	0	-0.033	-0.013	8.211	0.231	0.231	0.000	0.000	0.000	0.000
273	A	293	LYS	1	0.942	0.972	8.796	0.492	0.492	0.000	0.000	0.000	0.000
274	A	294	PHE	0	-0.003	0.006	4.147	-0.449	-0.050	0.002	-0.054	-0.346	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:VAL)