FMO DATABASE

FMODB ID: 98262

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4030302.868681
FMO2-HF: Nuclear repulsion	3922008.649084
FMO2-HF: Total energy	-108294.219597
FMO2-MP2: Total energy	-108614.080666

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.
-5.982	-0.475	1.726	-2.208	-5.024	-0.009

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 : 0.027 / 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	23	THR	0	0.017	-0.014	2.666	-3.509	-1.094	0.626	-1.213	-1.827	-0.006
4	A	24	LYS	1	0.961	0.978	5.364	0.009	0.125	-0.001	-0.004	-0.110	0.000
5	A	25	GLN	0	0.007	0.011	3.938	0.139	0.380	0.000	-0.039	-0.202	0.000
6	A	26	TRP	0	0.034	0.025	2.730	-1.871	-0.648	0.401	-0.552	-1.073	-0.002
7	A	27	MET	0	0.011	0.019	3.670	-0.320	-0.203	0.002	0.099	-0.218	0.000
8	A	28	SER	0	-0.061	-0.045	4.163	0.135	0.241	-0.001	-0.011	-0.095	0.000
9	A	29	ALA	0	-0.029	0.000	2.591	-0.624	0.075	0.694	-0.386	-1.006	-0.001
10	A	30	LEU	0	-0.020	0.009	4.580	0.136	0.257	-0.001	-0.016	-0.104	0.000
11	A	31	PRO	0	0.040	0.012	7.504	0.144	0.144	0.000	0.000	0.000	0.000
12	A	32	ASP	-1	-0.814	-0.926	10.819	-0.502	-0.502	0.000	0.000	0.000	0.000
13	A	33	THR	0	-0.031	-0.025	13.503	0.013	0.013	0.000	0.000	0.000	0.000
14	A	34	THR	0	0.004	0.020	12.049	0.045	0.045	0.000	0.000	0.000	0.000
15	A	35	ASN	0	-0.012	-0.028	14.560	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	36	LEU	0	0.047	0.005	14.431	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.055	-0.028	16.603	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	38	ALA	0	0.032	0.040	15.919	0.011	0.011	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.066	-0.031	10.970	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.043	-0.027	12.193	0.104	0.104	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.031	-0.030	11.673	-0.147	-0.147	0.000	0.000	0.000	0.000
22	A	42	PRO	0	0.013	0.017	10.793	0.094	0.094	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.028	-0.001	14.003	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.030	-0.010	16.989	0.013	0.013	0.000	0.000	0.000	0.000
25	A	45	HIS	0	-0.014	-0.022	19.614	0.003	0.003	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.839	-0.919	23.381	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	47	THR	0	-0.040	-0.015	19.834	0.008	0.008	0.000	0.000	0.000	0.000
28	A	48	MET	0	0.059	0.007	22.414	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.053	0.048	24.788	0.016	0.016	0.000	0.000	0.000	0.000
30	A	50	TYR	0	-0.033	-0.022	22.680	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	51	ASN	0	-0.016	-0.033	26.089	0.015	0.015	0.000	0.000	0.000	0.000
32	A	52	GLY	0	0.019	0.015	28.828	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.805	-0.900	32.100	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	54	ILE	0	0.047	0.007	35.802	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	THR	0	0.044	0.029	38.257	0.003	0.003	0.000	0.000	0.000	0.000
36	A	56	TRP	0	0.016	0.020	28.914	0.003	0.003	0.000	0.000	0.000	0.000
37	A	57	THR	0	-0.083	-0.057	34.498	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.009	-0.002	35.982	0.001	0.001	0.000	0.000	0.000	0.000
39	A	59	THR	0	-0.019	-0.007	36.710	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	60	LYS	1	0.948	0.998	30.311	0.048	0.048	0.000	0.000	0.000	0.000
41	A	61	PRO	0	-0.058	-0.039	32.627	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	62	LEU	0	0.001	-0.014	33.175	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	63	ALA	0	0.050	0.035	32.619	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.070	-0.011	26.823	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.023	0.011	25.456	0.003	0.003	0.000	0.000	0.000	0.000
46	A	66	GLN	0	-0.050	-0.021	20.784	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	67	THR	0	-0.035	-0.035	21.826	0.011	0.011	0.000	0.000	0.000	0.000
48	A	68	MET	0	-0.023	0.005	15.870	0.009	0.009	0.000	0.000	0.000	0.000
49	A	69	SER	0	0.069	0.031	19.899	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	70	LEU	0	0.059	0.013	18.081	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	71	TYR	0	0.050	0.018	14.038	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	72	GLN	0	0.041	0.019	14.693	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.003	-0.003	13.867	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	74	LEU	0	0.005	0.021	12.553	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.892	-0.945	9.959	-0.260	-0.260	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.049	-0.018	9.168	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	77	GLY	0	-0.017	-0.013	8.489	-0.123	-0.123	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.028	0.014	9.310	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.775	0.868	7.258	0.923	0.923	0.000	0.000	0.000	0.000
60	A	80	TYR	0	0.024	0.022	13.182	0.031	0.031	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.016	-0.017	16.873	0.005	0.005	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.774	-0.883	19.448	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	83	ILE	0	-0.023	-0.021	22.017	0.012	0.012	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.896	0.940	25.342	0.148	0.148	0.000	0.000	0.000	0.000
65	A	85	ALA	0	-0.011	-0.008	29.110	0.005	0.005	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.962	1.003	31.490	0.076	0.076	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.849	-0.928	34.797	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.003	-0.015	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.067	-0.043	32.372	0.001	0.001	0.000	0.000	0.000	0.000
70	A	90	ASN	0	0.011	0.013	31.996	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	91	ILE	0	-0.025	-0.023	27.253	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	92	TYR	0	-0.060	-0.028	30.436	0.009	0.009	0.000	0.000	0.000	0.000
73	A	93	HIS	0	0.016	0.012	30.334	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.050	0.017	32.786	0.007	0.007	0.000	0.000	0.000	0.000
75	A	95	PRO	0	-0.084	-0.060	36.228	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	ILE	0	-0.003	0.009	33.975	0.004	0.004	0.000	0.000	0.000	0.000
77	A	97	PHE	0	0.002	0.016	32.908	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	98	LEU	0	0.009	-0.023	28.293	0.004	0.004	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.054	-0.013	29.604	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	100	ALA	0	0.023	0.015	27.127	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.081	0.042	28.546	0.000	0.000	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.030	0.004	26.340	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	103	SER	0	0.011	0.001	26.488	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	104	GLY	0	0.062	0.044	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.011	-0.003	22.164	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	106	LEU	0	-0.013	-0.018	21.759	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.906	-0.938	21.867	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	108	THR	0	-0.030	-0.020	18.337	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	109	ILE	0	-0.043	-0.031	17.143	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	110	THR	0	0.014	0.004	16.846	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	111	GLN	0	0.027	0.012	17.947	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	112	PHE	0	-0.047	-0.022	9.346	0.013	0.013	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.010	-0.008	13.054	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.884	0.964	14.481	0.107	0.107	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.828	0.921	11.666	0.196	0.196	0.000	0.000	0.000	0.000
96	A	116	ASN	0	-0.055	-0.041	8.638	0.024	0.024	0.000	0.000	0.000	0.000
97	A	117	PRO	0	0.071	0.035	10.607	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.932	0.967	8.363	0.412	0.412	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.784	-0.888	6.708	-1.508	-1.508	0.000	0.000	0.000	0.000
100	A	120	THR	0	-0.019	0.000	10.197	0.104	0.104	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.038	0.006	12.925	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.021	0.006	15.397	0.043	0.043	0.000	0.000	0.000	0.000
103	A	123	MET	0	0.013	-0.002	18.252	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	124	ARG	1	0.852	0.935	21.071	0.184	0.184	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.019	-0.004	24.307	0.003	0.003	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.890	0.947	27.018	0.123	0.123	0.000	0.000	0.000	0.000
107	A	127	ASP	-1	-0.861	-0.926	30.119	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.883	-0.969	32.515	-0.108	-0.108	0.000	0.000	0.000	0.000
109	A	129	GLN	0	-0.057	-0.030	34.508	0.007	0.007	0.000	0.000	0.000	0.000
110	A	130	ASN	0	0.009	-0.005	34.911	0.002	0.002	0.000	0.000	0.000	0.000
111	A	131	SER	0	-0.015	-0.005	38.635	0.004	0.004	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.001	-0.002	40.584	0.005	0.005	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.826	-0.909	39.741	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	134	SER	0	-0.037	-0.024	39.977	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.045	0.014	31.121	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.877	-0.952	34.974	-0.110	-0.110	0.000	0.000	0.000	0.000
117	A	137	TYR	0	0.033	0.005	35.420	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.920	0.970	36.426	0.074	0.074	0.000	0.000	0.000	0.000
119	A	139	ILE	0	0.004	0.001	30.758	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	GLN	0	-0.030	-0.003	31.679	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	141	PRO	0	-0.011	-0.003	32.509	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.028	0.006	28.872	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ILE	0	-0.007	0.003	26.737	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.010	-0.017	27.883	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	145	ILE	0	-0.029	0.002	28.220	0.001	0.001	0.000	0.000	0.000	0.000
126	A	146	TYR	0	0.015	0.003	23.935	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.955	0.980	24.351	0.098	0.098	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.908	-0.942	23.362	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	149	TYR	0	-0.038	-0.027	18.373	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	150	PHE	0	0.005	-0.001	20.398	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	151	TYR	0	-0.012	0.004	20.399	0.007	0.007	0.000	0.000	0.000	0.000
132	A	152	THR	0	-0.032	-0.009	22.254	0.014	0.014	0.000	0.000	0.000	0.000
133	A	153	THR	0	0.016	0.009	25.875	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	154	PRO	0	0.031	0.000	28.260	0.005	0.005	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.955	0.987	32.050	0.090	0.090	0.000	0.000	0.000	0.000
136	A	156	THR	0	-0.050	-0.022	34.508	0.001	0.001	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.845	-0.925	30.301	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	158	THR	0	-0.026	-0.021	32.633	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	159	SER	0	-0.009	0.006	29.673	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.031	-0.018	28.323	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	161	LYS	1	1.030	1.032	22.673	0.238	0.238	0.000	0.000	0.000	0.000
142	A	162	ILE	0	-0.017	-0.004	20.094	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	163	PRO	0	-0.011	0.012	19.296	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.009	-0.011	17.045	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.044	0.003	10.255	0.016	0.016	0.000	0.000	0.000	0.000
146	A	166	LYS	1	0.916	0.972	14.239	0.279	0.279	0.000	0.000	0.000	0.000
147	A	167	ASP	-1	-0.918	-0.967	16.022	-0.254	-0.254	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.043	-0.015	14.770	0.028	0.028	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.769	0.882	8.765	0.769	0.769	0.000	0.000	0.000	0.000
150	A	170	GLY	0	0.034	0.026	13.264	0.052	0.052	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.882	0.945	14.777	0.287	0.287	0.000	0.000	0.000	0.000
152	A	172	ILE	0	0.015	0.006	16.566	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	173	LEU	0	-0.027	-0.017	18.867	0.026	0.026	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.014	-0.012	20.590	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	175	LEU	0	-0.011	-0.007	22.502	0.004	0.004	0.000	0.000	0.000	0.000
156	A	176	SER	0	0.030	0.002	25.533	0.007	0.007	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.801	-0.891	28.938	-0.144	-0.144	0.000	0.000	0.000	0.000
158	A	178	ASN	0	0.027	0.013	31.277	0.003	0.003	0.000	0.000	0.000	0.000
159	A	179	HIS	0	0.021	0.008	34.738	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.004	0.007	36.137	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.908	0.967	35.338	0.102	0.102	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.949	0.990	34.791	0.104	0.104	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.040	-0.023	30.660	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.075	0.040	29.456	0.008	0.008	0.000	0.000	0.000	0.000
165	A	185	VAL	0	-0.024	-0.017	31.243	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	186	ILE	0	0.024	0.033	30.789	0.006	0.006	0.000	0.000	0.000	0.000
167	A	187	ASN	0	0.034	0.008	33.612	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	188	SER	0	0.007	-0.015	35.195	0.002	0.002	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.895	0.950	27.287	0.140	0.140	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.946	0.979	29.450	0.156	0.156	0.000	0.000	0.000	0.000
171	A	191	PHE	0	-0.032	-0.039	26.681	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	192	GLY	0	0.008	0.025	24.760	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	193	MET	0	-0.049	-0.032	24.100	0.008	0.008	0.000	0.000	0.000	0.000
174	A	194	GLN	0	0.032	0.018	27.677	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	195	PHE	0	0.005	-0.001	25.576	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.020	-0.005	28.483	0.012	0.012	0.000	0.000	0.000	0.000
177	A	197	ALA	0	-0.036	0.003	29.050	0.009	0.009	0.000	0.000	0.000	0.000
178	A	198	PRO	0	0.059	0.009	30.121	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	199	ASN	0	-0.056	-0.039	26.440	0.004	0.004	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.002	-0.002	24.993	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.004	0.009	25.767	0.016	0.016	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.005	-0.009	25.732	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	203	GLN	0	-0.004	0.013	25.863	0.028	0.028	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.899	-0.979	26.959	-0.163	-0.163	0.000	0.000	0.000	0.000
185	A	205	ASP	-1	-0.806	-0.849	29.393	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	206	TYR	0	0.018	-0.005	30.693	0.003	0.003	0.000	0.000	0.000	0.000
187	A	207	ASN	0	-0.015	-0.018	31.990	0.006	0.006	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.038	0.032	35.187	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	PRO	0	0.012	0.045	32.143	0.005	0.005	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.041	0.022	34.391	0.000	0.000	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.080	0.019	29.352	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.956	0.967	30.529	0.068	0.068	0.000	0.000	0.000	0.000
193	A	213	THR	0	0.012	0.005	31.701	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.889	0.960	27.216	0.143	0.143	0.000	0.000	0.000	0.000
195	A	215	PHE	0	0.002	-0.010	23.623	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.935	0.969	27.333	0.087	0.087	0.000	0.000	0.000	0.000
197	A	217	GLH	0	-0.056	-0.061	28.869	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.005	0.041	23.076	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.004	0.002	24.317	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	220	GLN	0	-0.025	-0.027	25.185	0.000	0.000	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.012	-0.018	24.178	0.000	0.000	0.000	0.000	0.000	0.000
202	A	222	ALA	0	-0.001	0.005	20.884	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	223	TYR	0	0.011	0.004	21.982	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	224	GLN	0	-0.050	-0.021	24.385	0.001	0.001	0.000	0.000	0.000	0.000
205	A	225	ALA	0	-0.012	-0.003	20.951	0.002	0.002	0.000	0.000	0.000	0.000
206	A	226	SER	0	-0.042	-0.029	20.305	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.898	0.958	21.296	0.169	0.169	0.000	0.000	0.000	0.000
208	A	228	ALA	0	-0.048	-0.002	23.890	0.012	0.012	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.815	-0.910	20.102	-0.325	-0.325	0.000	0.000	0.000	0.000
210	A	230	ASN	0	-0.092	-0.054	22.138	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	231	LYS	1	0.909	0.949	23.797	0.190	0.190	0.000	0.000	0.000	0.000
212	A	232	LEU	0	-0.001	0.007	19.478	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	233	PHE	0	0.048	0.029	21.335	0.026	0.026	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.027	-0.007	20.989	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	235	ASN	0	0.014	-0.013	21.286	0.046	0.046	0.000	0.000	0.000	0.000
216	A	236	HIS	0	0.005	0.011	22.016	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	237	ILE	0	-0.021	-0.030	20.696	0.015	0.015	0.000	0.000	0.000	0.000
218	A	238	SER	0	-0.022	-0.005	24.019	0.012	0.012	0.000	0.000	0.000	0.000
219	A	239	ALA	0	-0.006	-0.010	26.195	0.001	0.001	0.000	0.000	0.000	0.000
220	A	240	THR	0	0.000	0.001	29.998	0.001	0.001	0.000	0.000	0.000	0.000
221	A	241	SER	0	0.002	0.007	33.093	0.001	0.001	0.000	0.000	0.000	0.000
222	A	242	LEU	0	0.018	0.016	36.511	0.001	0.001	0.000	0.000	0.000	0.000
223	A	243	THR	0	-0.015	-0.009	39.194	0.001	0.001	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.027	-0.017	31.588	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	THR	0	0.043	0.017	32.503	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	246	PRO	0	0.071	0.034	28.636	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.931	0.966	25.570	0.064	0.064	0.000	0.000	0.000	0.000
228	A	248	GLN	0	-0.002	0.012	27.712	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	249	TYR	0	0.028	-0.016	28.353	0.001	0.001	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.003	0.009	23.669	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.010	-0.002	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	252	ALA	0	-0.028	0.001	25.438	0.005	0.005	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.040	-0.040	24.689	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	254	ASN	0	0.016	0.009	19.666	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	255	ASN	0	0.070	0.029	19.619	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.906	0.970	20.504	0.096	0.096	0.000	0.000	0.000	0.000
237	A	257	VAL	0	0.008	-0.007	18.751	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.822	-0.908	14.982	-0.203	-0.203	0.000	0.000	0.000	0.000
239	A	259	GLN	0	0.002	-0.006	16.701	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	260	PHE	0	-0.024	-0.004	19.123	0.003	0.003	0.000	0.000	0.000	0.000
241	A	261	VAL	0	0.029	0.011	14.178	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.008	0.002	12.890	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	263	ASN	0	0.006	0.009	15.746	0.014	0.014	0.000	0.000	0.000	0.000
244	A	264	LEU	0	0.047	0.016	18.150	0.007	0.007	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.007	0.010	11.938	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	266	SER	0	-0.078	-0.025	15.303	0.006	0.006	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.956	-0.969	17.234	-0.115	-0.115	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.872	0.930	15.649	0.162	0.162	0.000	0.000	0.000	0.000
249	A	269	VAL	0	0.002	0.008	17.348	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	270	ARG	1	0.893	0.940	12.499	0.418	0.418	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.043	0.030	14.736	0.043	0.043	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.002	-0.010	15.963	0.049	0.049	0.000	0.000	0.000	0.000
253	A	273	GLY	0	0.037	0.030	17.001	0.040	0.040	0.000	0.000	0.000	0.000
254	A	274	ILE	0	-0.050	-0.024	16.415	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	275	LEU	0	-0.003	0.004	15.995	0.052	0.052	0.000	0.000	0.000	0.000
256	A	276	ILE	0	-0.016	-0.006	17.650	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	277	MET	0	-0.005	-0.004	15.691	0.033	0.033	0.000	0.000	0.000	0.000
258	A	278	ASP	-1	-0.724	-0.857	20.997	-0.159	-0.159	0.000	0.000	0.000	0.000
259	A	279	PHE	0	-0.056	-0.055	21.917	0.001	0.001	0.000	0.000	0.000	0.000
260	A	280	PRO	0	-0.016	0.018	16.616	0.008	0.008	0.000	0.000	0.000	0.000
261	A	281	GLU	-1	-0.878	-0.946	16.682	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	282	LYS	1	0.947	0.942	12.165	0.021	0.021	0.000	0.000	0.000	0.000
263	A	283	GLN	0	0.006	0.011	11.333	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	284	THR	0	0.045	0.021	11.714	-0.063	-0.063	0.000	0.000	0.000	0.000
265	A	285	ILE	0	-0.003	0.002	10.306	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	286	LYS	1	0.946	0.965	6.862	-0.272	-0.272	0.000	0.000	0.000	0.000
267	A	287	ASN	0	-0.020	-0.025	8.070	-0.256	-0.256	0.000	0.000	0.000	0.000
268	A	288	ILE	0	0.004	0.016	10.448	-0.020	-0.020	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.028	-0.002	5.305	-0.069	-0.069	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.937	0.953	5.305	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	291	ASN	0	-0.005	0.027	7.895	0.087	0.087	0.000	0.000	0.000	0.000
272	A	292	ASN	0	-0.017	-0.005	8.268	0.256	0.256	0.000	0.000	0.000	0.000
273	A	293	LYS	1	0.917	0.956	8.612	0.444	0.444	0.000	0.000	0.000	0.000
274	A	294	PHE	0	0.000	0.015	3.904	-0.497	-0.028	0.006	-0.086	-0.389	0.000

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