FMO DATABASE

FMODB ID: ZVJ9N

Calculation Name: 2PJD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PJD

Chain ID: A

ChEMBL ID:

UniProt ID: P39406

Base Structure: X-ray

Registration Date: 2023-09-24

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	334
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4931584.534483
FMO2-HF: Nuclear repulsion	4803198.624019
FMO2-HF: Total energy	-128385.910464
FMO2-MP2: Total energy	-128761.791612

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-15.887	-20.953	28.533	-8.907	-14.562	-0.023

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : 0.004

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	5	THR	0	-0.032	-0.017	3.793	-1.396	1.031	-0.018	-1.259	-1.150	0.002
4	A	6	PRO	0	0.047	0.003	5.464	-0.633	-0.633	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.030	-0.008	7.715	0.017	0.017	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.081	0.013	2.164	0.615	0.808	1.583	-0.743	-1.033	-0.001
7	A	9	GLU	-1	-0.897	-0.940	4.107	-5.678	-5.352	0.000	-0.090	-0.236	0.000
8	A	10	VAL	0	-0.118	-0.060	5.702	0.818	0.818	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.006	0.004	5.851	0.287	0.287	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.097	0.058	1.692	0.674	-1.883	6.798	-2.189	-2.052	-0.014
11	A	13	ARG	0	-0.064	-0.005	6.248	0.512	0.512	0.000	0.000	0.000	0.000
12	A	14	HIS	1	0.821	0.901	9.449	0.764	0.764	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.011	-0.012	7.939	0.128	0.128	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.869	-0.933	9.981	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.957	-0.971	13.467	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.069	-0.054	9.486	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.888	-0.934	12.872	0.348	0.348	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.074	-0.038	14.291	0.065	0.065	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.011	-0.001	14.462	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.802	0.897	15.117	-0.125	-0.125	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.039	0.014	11.109	-0.057	-0.057	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.008	0.019	13.672	0.057	0.057	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.007	-0.026	7.595	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.048	0.006	11.632	0.039	0.039	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.048	0.025	12.054	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.882	-0.943	11.513	-0.427	-0.427	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.056	-0.029	8.167	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.065	-0.055	7.233	0.072	0.072	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.797	-0.852	2.564	-4.679	-3.596	1.578	-1.064	-1.597	-0.016
30	A	32	ASP	-1	-0.822	-0.923	3.511	2.768	3.673	0.028	-0.365	-0.569	-0.002
31	A	33	LEU	0	0.035	0.012	2.136	1.593	-1.342	10.362	-3.328	-4.099	-0.008
32	A	34	PRO	0	-0.042	-0.018	2.702	3.702	0.004	0.490	3.460	-0.252	-0.002
33	A	35	ALA	0	-0.028	-0.028	5.832	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.749	0.870	2.176	-17.323	-18.204	7.713	-3.324	-3.508	0.018
35	A	37	LEU	0	-0.030	-0.001	5.389	0.036	0.036	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.895	-0.933	6.524	1.143	1.143	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.048	-0.040	9.867	-0.192	-0.192	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.018	0.020	12.474	0.027	0.027	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.091	-0.053	14.658	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.055	0.051	9.726	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.934	0.972	12.681	-0.256	-0.256	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.025	0.006	11.264	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.002	0.017	13.368	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.004	-0.003	13.027	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	47	GLN	0	0.020	0.010	15.131	0.002	0.002	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.032	-0.024	14.067	0.008	0.008	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.034	0.001	15.168	0.030	0.030	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.048	0.020	13.171	0.080	0.080	0.000	0.000	0.000	0.000
49	A	51	HIS	0	0.001	0.001	10.767	0.028	0.028	0.000	0.000	0.000	0.000
50	A	52	TRP	0	0.024	0.013	11.459	0.082	0.082	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.007	0.013	14.039	0.057	0.057	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.088	-0.051	8.484	0.082	0.082	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.035	0.011	7.244	0.147	0.147	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.009	0.004	10.806	0.083	0.083	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.888	0.963	10.700	-0.673	-0.673	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.009	-0.006	9.414	-0.142	-0.142	0.000	0.000	0.000	0.000
57	A	59	MET	0	0.005	0.016	10.295	0.001	0.001	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.014	0.006	13.179	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.869	-0.934	16.467	0.189	0.189	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.060	-0.016	14.661	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.000	0.003	12.924	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.748	0.841	14.855	-0.166	-0.166	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.005	-0.013	16.481	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	66	SER	0	0.011	0.014	18.522	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.009	0.004	20.484	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.008	-0.011	22.147	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.005	0.029	20.053	0.013	0.013	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.022	-0.055	21.905	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.055	0.000	23.283	0.005	0.005	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.853	-0.923	23.999	0.124	0.124	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.834	-0.882	19.686	0.099	0.099	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.047	-0.030	19.071	0.013	0.013	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.005	0.012	20.627	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.892	-0.938	20.651	0.159	0.159	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.027	0.008	17.554	0.036	0.036	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.853	-0.908	18.240	0.081	0.081	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.006	-0.030	14.384	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.024	0.004	14.779	0.027	0.027	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.014	0.008	8.819	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.017	-0.042	11.831	0.010	0.010	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.007	-0.028	4.422	0.103	0.174	-0.001	-0.005	-0.066	0.000
82	A	84	TRP	0	0.006	-0.023	11.434	0.083	0.083	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.012	0.013	13.800	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.851	0.913	12.483	0.561	0.561	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.005	0.014	17.827	0.021	0.021	0.000	0.000	0.000	0.000
86	A	88	LYS	1	1.003	0.995	20.720	0.177	0.177	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.030	0.004	22.751	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.863	-0.936	17.619	-0.188	-0.188	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.050	0.023	19.161	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.026	-0.031	20.069	0.004	0.004	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.019	0.017	22.265	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.026	0.013	16.779	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.015	0.018	17.915	0.013	0.013	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.024	-0.002	21.038	0.016	0.016	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.019	0.002	22.305	0.012	0.012	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.038	0.001	17.109	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.012	-0.002	20.204	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.102	-0.043	23.300	0.010	0.010	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.046	-0.025	23.629	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.017	0.010	19.089	0.010	0.010	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.036	0.024	23.233	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.018	0.022	24.878	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.049	-0.026	25.533	0.010	0.010	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.046	-0.032	19.441	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.832	-0.902	17.976	-0.082	-0.082	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.036	-0.030	17.369	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.037	0.017	13.041	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.035	-0.015	14.119	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.018	0.018	8.824	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.050	0.015	12.146	0.021	0.021	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.822	-0.905	13.103	-0.615	-0.615	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.001	-0.002	15.188	0.113	0.113	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.852	0.912	18.393	0.437	0.437	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.036	-0.012	16.555	0.019	0.019	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.045	0.029	18.662	0.020	0.020	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.034	0.029	15.455	0.034	0.034	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.929	0.954	18.523	0.349	0.349	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.096	-0.048	21.554	0.030	0.030	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.010	0.007	19.386	0.024	0.024	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.896	-0.942	21.510	-0.192	-0.192	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.009	-0.013	23.861	0.015	0.015	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.100	-0.036	22.945	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.049	0.018	20.685	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.020	0.018	24.848	0.010	0.010	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.857	-0.913	27.666	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.026	-0.015	25.850	0.012	0.012	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.062	0.031	22.843	0.012	0.012	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.023	-0.004	23.552	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.014	0.009	19.005	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.017	-0.005	21.440	0.005	0.005	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.829	0.909	17.586	0.427	0.427	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.058	0.030	15.988	0.023	0.023	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.954	-0.966	17.170	-0.372	-0.372	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.032	-0.006	13.932	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.009	0.001	13.661	0.070	0.070	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.970	0.959	15.560	0.434	0.434	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.918	0.960	16.012	0.581	0.581	0.000	0.000	0.000	0.000
138	A	140	CYS	0	-0.017	0.005	11.576	0.021	0.021	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.004	0.004	14.539	0.070	0.070	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.035	0.017	12.046	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.047	-0.024	14.655	0.033	0.033	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.063	0.034	16.258	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.056	0.034	18.376	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.912	0.968	20.588	0.045	0.045	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.023	-0.016	22.904	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.930	-0.964	24.493	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.741	0.845	28.114	0.074	0.074	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.016	-0.014	27.025	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.030	0.004	26.180	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.004	-0.014	29.321	0.007	0.007	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.007	-0.006	25.954	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.824	-0.907	29.551	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.017	0.007	27.870	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.887	-0.937	29.336	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.808	0.880	32.412	0.032	0.032	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.062	-0.039	27.215	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	159	TRP	0	-0.026	0.007	30.128	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.015	0.005	31.932	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.839	-0.930	33.472	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.072	-0.044	33.606	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.002	0.007	38.373	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.010	-0.004	37.183	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.856	-0.916	40.561	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.007	0.000	43.200	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.028	-0.003	39.272	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.009	0.000	38.812	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.023	-0.003	33.446	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.857	0.921	33.952	0.027	0.027	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.045	-0.070	29.132	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.041	0.029	26.320	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.032	-0.014	24.083	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.045	0.020	21.332	0.006	0.006	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.044	-0.024	21.932	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.030	0.014	19.250	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.015	-0.006	24.753	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.729	0.850	21.904	0.100	0.100	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.776	-0.865	27.313	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.052	0.033	29.929	0.005	0.005	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.041	-0.009	32.924	0.001	0.001	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.784	-0.857	31.867	-0.084	-0.084	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.046	-0.001	33.952	0.005	0.005	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.002	0.010	32.779	0.005	0.005	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.022	-0.039	32.471	0.008	0.008	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.014	-0.004	34.639	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.031	-0.001	36.970	0.004	0.004	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.031	0.027	34.162	0.004	0.004	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.017	-0.003	37.048	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.087	-0.036	39.446	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.044	-0.028	39.585	0.003	0.003	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.043	-0.011	37.970	0.003	0.003	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.012	0.004	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.006	0.013	45.584	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	HIS	0	-0.021	-0.015	47.406	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.025	0.007	42.583	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.831	0.891	45.077	0.007	0.007	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.020	0.007	42.378	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.761	0.878	37.963	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.017	-0.012	35.359	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.020	0.010	29.072	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.846	-0.907	30.760	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.021	-0.019	25.075	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.047	-0.012	24.973	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.054	-0.047	26.025	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.052	0.048	25.915	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.008	-0.008	27.080	0.006	0.006	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.052	0.027	29.883	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.000	-0.007	32.154	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.004	0.006	32.366	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.031	-0.015	33.516	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.005	0.009	35.885	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.004	0.011	37.996	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.025	-0.027	37.545	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.029	0.000	39.898	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.829	0.911	41.761	0.034	0.034	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.014	0.028	43.266	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.032	-0.022	43.293	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.047	0.027	43.871	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.897	0.946	45.183	0.003	0.003	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.039	0.006	39.420	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.908	0.957	40.168	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.054	0.014	35.774	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.008	0.022	30.929	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.023	-0.001	29.923	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	226	CYS	0	0.005	-0.001	25.472	0.010	0.010	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.687	-0.816	22.129	-0.081	-0.081	0.000	0.000	0.000	0.000
226	A	228	VAL	0	-0.005	0.007	17.651	0.018	0.018	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.018	0.013	19.085	0.015	0.015	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.073	0.033	20.224	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.016	0.007	21.022	0.006	0.006	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.000	0.017	23.420	0.003	0.003	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.026	-0.014	24.153	0.006	0.006	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.824	-0.908	26.232	0.008	0.008	0.000	0.000	0.000	0.000
233	A	235	ALA	0	-0.007	-0.008	27.827	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.025	0.010	28.699	0.002	0.002	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.825	0.908	27.835	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.003	0.009	32.455	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.040	0.020	33.025	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	LEU	0	0.001	0.005	33.870	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.007	0.017	36.847	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.064	-0.029	38.136	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.094	-0.073	38.498	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	GLY	0	-0.021	-0.005	41.489	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.075	-0.032	38.790	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.949	-0.970	39.326	0.009	0.009	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.011	-0.028	36.356	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.945	-0.956	31.977	0.032	0.032	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.018	-0.006	28.463	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	250	PHE	0	-0.054	-0.029	26.052	0.006	0.006	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.051	0.032	21.653	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.016	-0.049	22.121	0.020	0.020	0.000	0.000	0.000	0.000
251	A	253	ASN	0	0.001	0.002	16.029	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.028	0.005	19.538	0.010	0.010	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.017	0.005	22.243	0.006	0.006	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.067	-0.042	20.712	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.792	-0.882	22.106	0.127	0.127	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.023	0.007	25.242	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.868	0.936	26.186	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.033	0.025	31.136	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.910	0.963	33.345	-0.037	-0.037	0.000	0.000	0.000	0.000
260	A	262	PHE	0	0.025	0.016	32.494	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.799	-0.886	36.741	0.009	0.009	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.040	-0.006	36.478	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.036	0.029	30.395	0.004	0.004	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.015	0.010	32.691	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.019	-0.004	26.749	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.009	-0.004	28.622	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.027	-0.007	24.150	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.036	0.019	20.864	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.081	-0.037	23.570	0.007	0.007	0.000	0.000	0.000	0.000
270	A	272	HIS	0	0.043	0.014	19.201	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.802	-0.866	16.234	-0.416	-0.416	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.033	-0.012	18.436	0.003	0.003	0.000	0.000	0.000	0.000
273	A	275	MET	0	-0.017	-0.013	19.349	0.037	0.037	0.000	0.000	0.000	0.000
274	A	276	GLN	0	-0.010	-0.016	15.652	0.021	0.021	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.006	-0.022	14.383	0.038	0.038	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.024	-0.039	16.981	0.030	0.030	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.013	-0.002	20.515	0.025	0.025	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.816	-0.896	16.154	-0.107	-0.107	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.024	-0.009	19.133	0.030	0.030	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.001	-0.003	20.346	0.020	0.020	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.040	0.016	21.776	0.025	0.025	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.034	-0.015	19.815	0.023	0.023	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.038	-0.011	22.388	0.013	0.013	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.023	-0.002	24.969	0.009	0.009	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.829	0.884	22.904	0.012	0.012	0.000	0.000	0.000	0.000
286	A	288	GLY	0	-0.039	-0.014	26.086	0.011	0.011	0.000	0.000	0.000	0.000
287	A	289	ALA	0	0.028	0.010	26.863	0.006	0.006	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.037	0.030	30.022	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.900	0.960	25.485	-0.067	-0.067	0.000	0.000	0.000	0.000
290	A	292	HIS	1	0.779	0.880	27.757	-0.037	-0.037	0.000	0.000	0.000	0.000
291	A	293	LEU	0	0.043	0.045	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.065	-0.056	35.896	0.007	0.007	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.040	0.014	39.453	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.026	-0.019	41.708	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.005	0.013	39.062	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.772	-0.875	38.097	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.009	0.005	30.457	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.799	0.858	34.017	0.022	0.022	0.000	0.000	0.000	0.000
299	A	301	ILE	0	0.010	0.005	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	VAL	0	-0.035	0.015	31.466	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.031	0.009	28.483	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	304	ASN	0	-0.034	-0.033	28.506	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.019	-0.030	29.967	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	306	PHE	0	-0.043	-0.010	25.482	0.004	0.004	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.014	0.003	24.094	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.054	0.022	24.210	0.009	0.009	0.000	0.000	0.000	0.000
307	A	309	TYR	0	0.006	-0.001	24.915	0.009	0.009	0.000	0.000	0.000	0.000
308	A	310	PRO	0	0.029	0.015	29.062	0.008	0.008	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.866	-0.922	29.300	-0.063	-0.063	0.000	0.000	0.000	0.000
310	A	312	VAL	0	0.001	-0.002	25.656	0.008	0.008	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.036	-0.019	28.866	0.011	0.011	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.823	-0.892	31.982	-0.029	-0.029	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.911	-0.915	27.711	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.082	-0.049	29.542	0.009	0.009	0.000	0.000	0.000	0.000
315	A	317	PHE	0	-0.037	-0.039	31.748	0.006	0.006	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.033	0.002	35.124	0.002	0.002	0.000	0.000	0.000	0.000
317	A	319	PHE	0	-0.058	-0.033	37.166	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	320	HIS	0	-0.076	-0.057	35.874	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.845	-0.894	37.990	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	322	VAL	0	-0.013	-0.009	37.116	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	323	ILE	0	-0.009	-0.011	39.202	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	ALA	0	0.019	0.011	39.739	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	GLN	0	0.012	-0.006	38.449	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.024	0.015	37.638	0.000	0.000	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.006	0.005	38.655	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.910	0.965	28.887	0.131	0.131	0.000	0.000	0.000	0.000
327	A	329	PHE	0	0.024	0.007	30.253	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	330	LYS	1	0.966	0.999	33.825	0.077	0.077	0.000	0.000	0.000	0.000
329	A	331	VAL	0	0.015	0.005	34.108	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	332	TYR	0	0.005	-0.016	31.436	0.003	0.003	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.793	0.855	35.229	0.019	0.019	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.060	0.033	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	335	ILE	0	-0.020	0.002	37.012	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	MET	0	0.003	0.014	36.086	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:3:ALA)