FMO DATABASE

FMODB ID: 76ZRK

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	OptAll
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	-4056191.749212
FMO2-HF: Nuclear repulsion	3947895.778389
FMO2-HF: Total energy	-108295.970824
FMO2-MP2: Total energy	-108615.942865

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.
-4.815	-0.045000000000001	3.344	-2.581	-5.533	-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 : 0.031 / q_NPA : 0.007

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	0.010	-0.022	2.846	-2.770	-0.452	0.331	-1.172	-1.477	-0.004
4	A	24	LYS	1	0.877	0.924	5.328	-0.083	0.036	-0.001	-0.004	-0.114	0.000
5	A	25	GLN	0	0.011	0.009	4.039	-0.051	0.177	0.000	-0.035	-0.192	0.000
6	A	26	TRP	0	0.021	0.019	2.403	-1.390	-0.479	1.697	-1.162	-1.447	-0.001
7	A	27	MET	0	0.025	0.010	3.387	-0.431	-0.507	0.011	0.467	-0.402	-0.002
8	A	28	SER	0	-0.059	-0.037	4.032	-0.001	0.133	-0.001	-0.015	-0.118	0.000
9	A	29	ALA	0	-0.003	0.014	2.593	-0.564	-0.097	1.301	-0.524	-1.244	-0.001
10	A	30	LEU	0	-0.026	0.008	4.346	0.006	0.141	-0.001	-0.023	-0.111	0.000
11	A	31	PRO	0	0.054	0.021	7.393	0.131	0.131	0.000	0.000	0.000	0.000
12	A	32	ASP	-1	-0.733	-0.840	10.609	-0.416	-0.416	0.000	0.000	0.000	0.000
13	A	33	THR	0	0.003	0.001	12.851	0.013	0.013	0.000	0.000	0.000	0.000
14	A	34	THR	0	-0.022	-0.011	11.856	0.030	0.030	0.000	0.000	0.000	0.000
15	A	35	ASN	0	0.021	0.001	14.334	0.000	0.000	0.000	0.000	0.000	0.000
16	A	36	LEU	0	0.027	0.001	13.737	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	37	ALA	0	0.010	0.000	15.755	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	38	ALA	0	-0.011	0.022	15.646	0.002	0.002	0.000	0.000	0.000	0.000
19	A	39	LEU	0	-0.068	-0.039	10.608	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	40	SER	0	-0.034	-0.027	12.075	0.089	0.089	0.000	0.000	0.000	0.000
21	A	41	ILE	0	0.009	0.003	11.424	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	42	PRO	0	-0.002	0.004	10.401	0.078	0.078	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.038	0.013	13.581	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	44	THR	0	-0.048	-0.014	16.635	0.007	0.007	0.000	0.000	0.000	0.000
25	A	45	HIS	0	0.005	-0.020	19.354	0.003	0.003	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.825	-0.922	23.161	-0.087	-0.087	0.000	0.000	0.000	0.000
27	A	47	THR	0	-0.031	-0.012	19.607	0.002	0.002	0.000	0.000	0.000	0.000
28	A	48	MET	0	0.053	0.024	22.073	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.050	0.043	24.616	0.014	0.014	0.000	0.000	0.000	0.000
30	A	50	TYR	0	-0.033	-0.032	22.272	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	51	ASN	0	-0.002	-0.017	25.704	0.013	0.013	0.000	0.000	0.000	0.000
32	A	52	GLY	0	0.040	0.018	28.617	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	53	ASP	-1	-0.777	-0.865	32.061	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	54	ILE	0	0.052	0.023	35.828	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	THR	0	0.035	-0.001	37.902	0.001	0.001	0.000	0.000	0.000	0.000
36	A	56	TRP	0	-0.007	0.015	28.384	0.002	0.002	0.000	0.000	0.000	0.000
37	A	57	THR	0	-0.101	-0.064	34.636	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	LEU	0	0.009	0.004	35.987	0.001	0.001	0.000	0.000	0.000	0.000
39	A	59	THR	0	-0.009	-0.017	36.406	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	60	LYS	1	0.903	0.968	29.918	0.027	0.027	0.000	0.000	0.000	0.000
41	A	61	PRO	0	-0.039	-0.033	32.218	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	62	LEU	0	-0.022	-0.024	32.951	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	63	ALA	0	0.063	0.038	32.358	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	64	GLN	0	-0.097	-0.007	26.179	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.028	0.012	25.076	0.003	0.003	0.000	0.000	0.000	0.000
46	A	66	GLN	0	-0.042	-0.027	20.590	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	67	THR	0	0.006	-0.019	21.689	0.009	0.009	0.000	0.000	0.000	0.000
48	A	68	MET	0	-0.051	0.004	15.872	0.014	0.014	0.000	0.000	0.000	0.000
49	A	69	SER	0	0.080	0.029	19.657	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	70	LEU	0	0.071	0.028	18.233	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	71	TYR	0	0.017	-0.012	13.766	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	72	GLN	0	0.013	0.004	14.614	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.032	-0.028	13.975	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	74	LEU	0	0.027	0.029	12.178	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.788	-0.864	10.124	-0.132	-0.132	0.000	0.000	0.000	0.000
56	A	76	ALA	0	-0.050	-0.021	9.174	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	77	GLY	0	0.000	0.000	8.301	-0.092	-0.092	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.038	0.002	9.098	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	79	ARG	1	0.736	0.839	6.945	0.670	0.670	0.000	0.000	0.000	0.000
60	A	80	TYR	0	0.018	0.020	12.873	0.018	0.018	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.012	-0.008	16.616	0.005	0.005	0.000	0.000	0.000	0.000
62	A	82	ASP	-1	-0.764	-0.853	19.246	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	83	ILE	0	-0.019	-0.017	21.574	0.010	0.010	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.855	0.917	25.086	0.107	0.107	0.000	0.000	0.000	0.000
65	A	85	ALA	0	0.006	-0.008	28.776	0.004	0.004	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.859	0.940	31.074	0.055	0.055	0.000	0.000	0.000	0.000
67	A	87	ASP	-1	-0.803	-0.882	34.348	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.000	-0.015	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	89	LEU	0	-0.038	-0.015	32.277	0.002	0.002	0.000	0.000	0.000	0.000
70	A	90	ASN	0	-0.017	-0.008	31.755	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	91	ILE	0	-0.016	-0.012	27.384	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	92	TYR	0	-0.032	-0.018	30.501	0.006	0.006	0.000	0.000	0.000	0.000
73	A	93	HIS	0	0.022	0.013	30.055	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	94	GLY	0	0.051	0.014	32.403	0.005	0.005	0.000	0.000	0.000	0.000
75	A	95	PRO	0	-0.042	-0.025	35.676	0.000	0.000	0.000	0.000	0.000	0.000
76	A	96	ILE	0	-0.010	0.013	34.105	0.003	0.003	0.000	0.000	0.000	0.000
77	A	97	PHE	0	0.014	0.016	33.049	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	98	LEU	0	-0.008	-0.024	27.990	0.004	0.004	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.089	-0.042	29.187	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	100	ALA	0	0.015	0.015	27.172	0.001	0.001	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.073	0.030	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	102	LEU	0	0.030	0.004	26.181	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.013	-0.005	26.472	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	104	GLY	0	0.065	0.042	25.913	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	105	VAL	0	0.005	0.003	22.102	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	106	LEU	0	0.003	-0.002	21.708	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	107	GLU	-1	-0.837	-0.876	21.842	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	108	THR	0	-0.052	-0.041	18.267	0.000	0.000	0.000	0.000	0.000	0.000
89	A	109	ILE	0	-0.035	-0.028	16.719	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	110	THR	0	0.003	0.003	16.915	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	111	GLN	0	0.034	0.017	17.988	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	112	PHE	0	-0.032	-0.016	9.336	0.020	0.020	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.024	-0.020	12.883	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	114	LYS	1	0.877	0.936	14.316	0.063	0.063	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.806	0.925	11.427	0.138	0.138	0.000	0.000	0.000	0.000
96	A	116	ASN	0	-0.029	-0.016	9.009	0.013	0.013	0.000	0.000	0.000	0.000
97	A	117	PRO	0	0.072	0.038	10.874	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	118	LYS	1	0.870	0.920	8.404	0.372	0.372	0.000	0.000	0.000	0.000
99	A	119	GLU	-1	-0.775	-0.865	6.529	-1.066	-1.066	0.000	0.000	0.000	0.000
100	A	120	THR	0	-0.023	-0.014	9.844	0.071	0.071	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.018	-0.002	12.486	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.008	0.001	15.069	0.034	0.034	0.000	0.000	0.000	0.000
103	A	123	MET	0	0.001	-0.010	17.983	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	124	ARG	1	0.808	0.899	20.943	0.141	0.141	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.021	-0.002	24.055	0.005	0.005	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.819	0.899	26.482	0.092	0.092	0.000	0.000	0.000	0.000
107	A	127	ASP	-1	-0.797	-0.900	29.564	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.818	-0.918	32.112	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	129	GLN	0	0.000	-0.011	34.110	0.005	0.005	0.000	0.000	0.000	0.000
110	A	130	ASN	0	-0.042	-0.013	34.673	0.004	0.004	0.000	0.000	0.000	0.000
111	A	131	SER	0	0.007	0.007	38.010	0.002	0.002	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.013	0.007	40.283	0.004	0.004	0.000	0.000	0.000	0.000
113	A	133	ASP	-1	-0.857	-0.941	39.284	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	134	SER	0	-0.043	-0.042	39.218	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	135	PHE	0	0.038	0.004	30.781	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.796	-0.877	34.440	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	137	TYR	0	0.053	0.007	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	138	ARG	1	0.917	0.974	36.166	0.052	0.052	0.000	0.000	0.000	0.000
119	A	139	ILE	0	-0.003	-0.002	29.932	0.000	0.000	0.000	0.000	0.000	0.000
120	A	140	GLN	0	-0.044	-0.014	31.456	0.000	0.000	0.000	0.000	0.000	0.000
121	A	141	PRO	0	0.006	0.002	32.239	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	142	LEU	0	0.020	0.007	29.014	0.000	0.000	0.000	0.000	0.000	0.000
123	A	143	ILE	0	-0.013	-0.006	26.327	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	144	ASN	0	-0.013	-0.016	27.684	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	145	ILE	0	-0.022	-0.003	28.265	0.000	0.000	0.000	0.000	0.000	0.000
126	A	146	TYR	0	-0.020	-0.029	23.830	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.851	0.917	24.067	0.069	0.069	0.000	0.000	0.000	0.000
128	A	148	ASP	-1	-0.821	-0.893	23.663	-0.100	-0.100	0.000	0.000	0.000	0.000
129	A	149	TYR	0	0.005	0.009	17.949	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	150	PHE	0	0.012	0.004	20.122	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	151	TYR	0	0.008	0.006	19.943	0.001	0.001	0.000	0.000	0.000	0.000
132	A	152	THR	0	0.013	-0.005	21.759	0.012	0.012	0.000	0.000	0.000	0.000
133	A	153	THR	0	-0.043	-0.029	25.368	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	154	PRO	0	0.054	0.013	27.796	0.005	0.005	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.915	0.950	31.664	0.065	0.065	0.000	0.000	0.000	0.000
136	A	156	THR	0	-0.009	-0.004	34.170	0.001	0.001	0.000	0.000	0.000	0.000
137	A	157	ASP	-1	-0.744	-0.828	29.633	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	158	THR	0	0.008	0.005	32.582	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	159	SER	0	-0.031	-0.030	29.154	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.019	-0.010	27.576	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	161	LYS	1	0.952	0.988	21.315	0.203	0.203	0.000	0.000	0.000	0.000
142	A	162	ILE	0	0.008	0.015	19.378	0.000	0.000	0.000	0.000	0.000	0.000
143	A	163	PRO	0	-0.006	0.009	18.445	0.000	0.000	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.043	-0.050	16.627	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	165	LEU	0	0.039	0.006	9.776	0.015	0.015	0.000	0.000	0.000	0.000
146	A	166	LYS	1	0.869	0.914	13.760	0.234	0.234	0.000	0.000	0.000	0.000
147	A	167	ASP	-1	-0.842	-0.873	15.667	-0.204	-0.204	0.000	0.000	0.000	0.000
148	A	168	VAL	0	-0.027	-0.023	14.304	0.024	0.024	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.736	0.843	8.294	0.606	0.606	0.000	0.000	0.000	0.000
150	A	170	GLY	0	0.036	0.025	13.243	0.039	0.039	0.000	0.000	0.000	0.000
151	A	171	LYS	1	0.831	0.914	14.961	0.202	0.202	0.000	0.000	0.000	0.000
152	A	172	ILE	0	0.018	0.008	16.199	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	173	LEU	0	-0.020	-0.012	18.285	0.019	0.019	0.000	0.000	0.000	0.000
154	A	174	LEU	0	0.012	0.002	19.985	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	175	LEU	0	-0.020	-0.013	21.845	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	176	SER	0	0.033	0.003	25.038	0.006	0.006	0.000	0.000	0.000	0.000
157	A	177	GLU	-1	-0.767	-0.871	28.618	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	178	ASN	0	-0.019	-0.015	30.718	0.005	0.005	0.000	0.000	0.000	0.000
159	A	179	HIS	0	0.049	0.025	34.124	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	180	THR	0	0.022	-0.008	35.616	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	181	LYS	1	0.832	0.937	34.876	0.074	0.074	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.867	0.953	34.229	0.080	0.080	0.000	0.000	0.000	0.000
163	A	183	PRO	0	-0.038	-0.025	29.899	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	184	LEU	0	0.051	0.027	28.804	0.007	0.007	0.000	0.000	0.000	0.000
165	A	185	VAL	0	-0.034	-0.027	30.646	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	186	ILE	0	0.026	0.025	30.622	0.004	0.004	0.000	0.000	0.000	0.000
167	A	187	ASN	0	0.045	0.016	33.668	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	188	SER	0	0.020	0.013	34.830	0.002	0.002	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.857	0.939	27.064	0.107	0.107	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.835	0.909	28.649	0.119	0.119	0.000	0.000	0.000	0.000
171	A	191	PHE	0	0.000	-0.003	26.267	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	192	GLY	0	-0.015	-0.004	23.881	0.000	0.000	0.000	0.000	0.000	0.000
173	A	193	MET	0	-0.039	-0.003	23.490	0.004	0.004	0.000	0.000	0.000	0.000
174	A	194	GLN	0	0.005	0.008	26.966	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	PHE	0	0.022	0.000	24.757	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	196	GLY	0	0.039	0.012	27.708	0.010	0.010	0.000	0.000	0.000	0.000
177	A	197	ALA	0	-0.004	0.019	28.510	0.008	0.008	0.000	0.000	0.000	0.000
178	A	198	PRO	0	0.049	0.004	29.224	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	199	ASN	0	-0.035	-0.033	25.288	0.002	0.002	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.027	-0.014	24.325	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.000	-0.001	25.398	0.012	0.012	0.000	0.000	0.000	0.000
182	A	202	ILE	0	-0.012	-0.004	25.406	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	203	GLN	0	-0.011	0.006	25.245	0.021	0.021	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.820	-0.926	26.407	-0.135	-0.135	0.000	0.000	0.000	0.000
185	A	205	ASP	-1	-0.803	-0.852	28.858	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	206	TYR	0	0.028	0.009	30.265	0.001	0.001	0.000	0.000	0.000	0.000
187	A	207	ASN	0	-0.008	-0.003	31.539	0.005	0.005	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.032	0.020	34.624	0.003	0.003	0.000	0.000	0.000	0.000
189	A	209	PRO	0	-0.012	0.031	31.975	0.004	0.004	0.000	0.000	0.000	0.000
190	A	210	SER	0	0.047	0.024	33.745	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	211	VAL	0	0.074	0.018	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.940	0.962	30.267	0.057	0.057	0.000	0.000	0.000	0.000
193	A	213	THR	0	0.000	0.003	31.584	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.868	0.935	26.670	0.115	0.115	0.000	0.000	0.000	0.000
195	A	215	PHE	0	0.055	0.009	23.600	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	216	LYS	1	0.910	0.950	26.742	0.080	0.080	0.000	0.000	0.000	0.000
197	A	217	GLH	0	-0.045	-0.059	28.389	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	218	ILE	0	0.015	0.038	22.428	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.008	0.011	23.731	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	220	GLN	0	0.002	-0.003	24.633	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	221	THR	0	-0.019	-0.022	23.663	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.006	0.003	20.301	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	223	TYR	0	0.012	0.005	21.658	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	224	GLN	0	-0.010	-0.005	24.030	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	225	ALA	0	0.012	0.007	20.536	0.002	0.002	0.000	0.000	0.000	0.000
206	A	226	SER	0	-0.051	-0.030	20.006	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	227	LYS	1	0.833	0.924	21.006	0.162	0.162	0.000	0.000	0.000	0.000
208	A	228	ALA	0	0.005	0.009	22.616	0.016	0.016	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.868	-0.933	19.173	-0.279	-0.279	0.000	0.000	0.000	0.000
210	A	230	ASN	0	-0.067	-0.042	21.424	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	231	LYS	1	0.878	0.936	23.022	0.166	0.166	0.000	0.000	0.000	0.000
212	A	232	LEU	0	-0.015	0.000	18.849	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	233	PHE	0	0.039	0.021	20.843	0.021	0.021	0.000	0.000	0.000	0.000
214	A	234	LEU	0	-0.008	-0.002	20.728	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	235	ASN	0	0.021	-0.003	20.901	0.038	0.038	0.000	0.000	0.000	0.000
216	A	236	HIS	0	0.021	0.005	21.693	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	237	ILE	0	-0.016	-0.020	20.212	0.012	0.012	0.000	0.000	0.000	0.000
218	A	238	SER	0	0.019	0.018	23.537	0.008	0.008	0.000	0.000	0.000	0.000
219	A	239	ALA	0	-0.026	-0.011	25.778	0.000	0.000	0.000	0.000	0.000	0.000
220	A	240	THR	0	-0.029	-0.026	29.598	0.002	0.002	0.000	0.000	0.000	0.000
221	A	241	SER	0	0.034	0.020	32.727	0.001	0.001	0.000	0.000	0.000	0.000
222	A	242	LEU	0	0.023	0.015	36.215	0.001	0.001	0.000	0.000	0.000	0.000
223	A	243	THR	0	0.018	0.016	38.572	0.002	0.002	0.000	0.000	0.000	0.000
224	A	244	PHE	0	-0.079	-0.050	31.154	0.002	0.002	0.000	0.000	0.000	0.000
225	A	245	THR	0	0.067	0.018	32.198	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	246	PRO	0	0.073	0.038	28.210	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	247	ARG	1	0.854	0.941	26.344	0.042	0.042	0.000	0.000	0.000	0.000
228	A	248	GLN	0	0.039	0.048	27.650	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	249	TYR	0	0.000	-0.015	27.875	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	250	ALA	0	-0.001	0.001	23.607	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.016	-0.007	23.865	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	252	ALA	0	-0.015	0.004	25.282	0.001	0.001	0.000	0.000	0.000	0.000
233	A	253	LEU	0	-0.054	-0.027	24.348	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	254	ASN	0	-0.004	-0.012	19.633	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	255	ASN	0	0.077	0.039	19.342	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	256	LYS	1	0.921	0.973	20.260	0.091	0.091	0.000	0.000	0.000	0.000
237	A	257	VAL	0	-0.016	-0.009	18.515	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	258	GLU	-1	-0.793	-0.865	14.787	-0.191	-0.191	0.000	0.000	0.000	0.000
239	A	259	GLN	0	-0.016	-0.014	16.712	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	260	PHE	0	0.002	0.005	19.148	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	261	VAL	0	0.038	0.017	13.959	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	262	LEU	0	0.010	0.019	13.004	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	263	ASN	0	-0.004	0.015	15.805	0.009	0.009	0.000	0.000	0.000	0.000
244	A	264	LEU	0	0.016	-0.002	18.071	0.004	0.004	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.024	-0.023	11.821	-0.044	-0.044	0.000	0.000	0.000	0.000
246	A	266	SER	0	-0.063	-0.026	15.210	0.002	0.002	0.000	0.000	0.000	0.000
247	A	267	GLU	-1	-0.880	-0.930	17.061	-0.123	-0.123	0.000	0.000	0.000	0.000
248	A	268	LYS	1	0.784	0.890	15.899	0.166	0.166	0.000	0.000	0.000	0.000
249	A	269	VAL	0	0.018	0.024	16.976	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	270	ARG	1	0.865	0.918	10.999	0.480	0.480	0.000	0.000	0.000	0.000
251	A	271	GLY	0	0.043	0.024	14.766	0.040	0.040	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.003	-0.012	15.779	0.043	0.043	0.000	0.000	0.000	0.000
253	A	273	GLY	0	0.037	0.018	16.949	0.035	0.035	0.000	0.000	0.000	0.000
254	A	274	ILE	0	-0.042	-0.021	16.263	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	275	LEU	0	-0.011	0.002	15.778	0.042	0.042	0.000	0.000	0.000	0.000
256	A	276	ILE	0	-0.041	-0.013	17.344	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	277	MET	0	-0.009	-0.008	15.306	0.024	0.024	0.000	0.000	0.000	0.000
258	A	278	ASP	-1	-0.727	-0.860	20.742	-0.114	-0.114	0.000	0.000	0.000	0.000
259	A	279	PHE	0	-0.005	-0.019	21.446	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	280	PRO	0	0.003	0.018	16.260	0.006	0.006	0.000	0.000	0.000	0.000
261	A	281	GLU	-1	-0.887	-0.950	16.596	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	282	LYS	1	0.909	0.932	12.391	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	283	GLN	0	-0.013	0.011	11.285	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	284	THR	0	0.052	0.000	11.756	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	285	ILE	0	-0.005	0.006	9.934	-0.065	-0.065	0.000	0.000	0.000	0.000
266	A	286	LYS	1	0.964	0.978	7.039	-0.300	-0.300	0.000	0.000	0.000	0.000
267	A	287	ASN	0	-0.014	-0.027	8.192	-0.226	-0.226	0.000	0.000	0.000	0.000
268	A	288	ILE	0	0.019	0.015	10.714	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.026	-0.004	4.862	-0.065	-0.065	0.000	0.000	0.000	0.000
270	A	290	LYS	1	0.888	0.923	6.498	0.191	0.191	0.000	0.000	0.000	0.000
271	A	291	ASN	0	0.007	0.029	7.991	0.060	0.060	0.000	0.000	0.000	0.000
272	A	292	ASN	0	-0.027	-0.006	7.935	0.200	0.200	0.000	0.000	0.000	0.000
273	A	293	LYS	1	0.911	0.949	9.047	0.593	0.593	0.000	0.000	0.000	0.000
274	A	294	PHE	0	0.018	0.023	4.037	-0.457	0.077	0.007	-0.113	-0.428	-0.001

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