FMO DATABASE

FMODB ID: R8Z48

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4941831.834667
FMO2-HF: Nuclear repulsion	4813444.815671
FMO2-HF: Total energy	-128387.018996
FMO2-MP2: Total energy	-128762.751189

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.
-23.449	-21.718	21.707	-9.296	-14.144	-0.016

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 : 0.030 / q_NPA : 0.013

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	-0.033	-0.018	3.690	-0.455	1.641	-0.015	-0.897	-1.185	0.002
4	A	6	PRO	0	0.009	-0.021	5.869	-0.549	-0.549	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.031	-0.010	7.868	0.138	0.138	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.079	0.019	2.237	0.618	0.912	1.116	-0.516	-0.894	0.000
7	A	9	GLU	-1	-0.885	-0.933	3.585	-6.155	-5.355	0.011	-0.331	-0.481	-0.002
8	A	10	VAL	0	-0.118	-0.063	5.484	0.883	0.883	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.005	0.006	6.007	0.362	0.362	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.076	0.043	1.912	-0.063	-1.269	4.576	-1.459	-1.911	-0.008
11	A	13	ARG	0	-0.074	-0.025	6.283	0.497	0.497	0.000	0.000	0.000	0.000
12	A	14	HIS	1	0.832	0.913	9.338	0.719	0.719	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.040	0.009	7.963	0.090	0.090	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.875	-0.932	10.077	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.952	-0.972	13.510	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.088	-0.064	9.478	-0.037	-0.037	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.856	-0.917	12.814	0.259	0.259	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.070	-0.052	13.931	0.056	0.056	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.037	0.001	14.783	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.799	0.890	15.550	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.042	0.017	11.170	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.015	0.015	13.638	0.038	0.038	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.024	0.002	7.703	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.036	-0.004	11.567	0.050	0.050	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.035	0.022	12.244	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.847	-0.913	12.254	-0.510	-0.510	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.046	-0.017	8.322	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.075	-0.068	8.140	0.066	0.066	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.832	-0.869	2.582	-5.823	-4.384	1.040	-1.070	-1.409	-0.015
30	A	32	ASP	-1	-0.800	-0.904	3.347	1.544	2.838	0.075	-0.561	-0.809	-0.004
31	A	33	LEU	0	0.021	0.018	2.237	0.243	-0.230	5.346	-1.910	-2.963	-0.007
32	A	34	PRO	0	-0.008	-0.009	3.269	1.097	0.340	0.171	0.738	-0.152	0.000
33	A	35	ALA	0	-0.043	-0.027	6.065	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.744	0.853	2.128	-18.453	-20.294	9.389	-3.287	-4.261	0.018
35	A	37	LEU	0	-0.020	0.005	5.262	0.249	0.284	-0.001	-0.002	-0.032	0.000
36	A	38	ASP	-1	-0.911	-0.943	6.581	0.957	0.957	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.050	-0.033	10.174	-0.142	-0.142	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.033	0.028	12.776	0.039	0.039	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.087	-0.052	15.144	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.059	0.053	10.038	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.929	0.969	13.052	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.018	0.009	11.019	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.005	0.002	12.977	0.009	0.009	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.020	0.007	13.052	-0.070	-0.070	0.000	0.000	0.000	0.000
45	A	47	GLN	0	0.025	0.014	15.157	0.010	0.010	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.031	-0.015	14.345	0.027	0.027	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.015	-0.006	15.011	0.011	0.011	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.044	0.015	13.117	0.082	0.082	0.000	0.000	0.000	0.000
49	A	51	HIS	0	0.006	0.006	10.738	0.014	0.014	0.000	0.000	0.000	0.000
50	A	52	TRP	0	0.019	0.009	11.241	0.062	0.062	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.003	0.021	13.809	0.055	0.055	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.075	-0.031	8.060	0.085	0.085	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.047	0.021	7.048	0.161	0.161	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.017	-0.009	10.499	0.094	0.094	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.822	0.920	10.202	-0.602	-0.602	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.012	-0.005	9.049	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	59	MET	0	0.012	0.025	10.560	0.015	0.015	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.012	0.013	13.321	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.845	-0.917	16.419	0.101	0.101	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.061	-0.019	14.840	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	63	ALA	0	0.011	0.002	12.830	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.722	0.827	14.743	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.003	-0.021	16.320	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.015	-0.004	18.628	0.011	0.011	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.026	0.013	20.891	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.008	0.000	22.947	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.003	0.034	20.111	0.014	0.014	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.002	-0.045	22.055	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.046	-0.006	23.314	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.846	-0.902	23.853	0.057	0.057	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.817	-0.882	19.481	0.016	0.016	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.035	-0.017	18.834	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.005	0.009	20.710	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.912	-0.952	20.651	0.095	0.095	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.037	-0.006	17.896	0.020	0.020	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.831	-0.897	18.126	0.005	0.005	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.015	-0.027	14.481	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.053	-0.014	14.933	0.016	0.016	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.002	0.007	8.903	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.026	-0.043	11.797	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.000	-0.024	4.744	0.121	0.171	-0.001	-0.001	-0.047	0.000
82	A	84	TRP	0	0.016	-0.019	11.722	0.092	0.092	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.020	0.018	14.484	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.789	0.874	12.873	0.648	0.648	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.018	0.013	18.352	0.037	0.037	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.948	0.987	21.440	0.207	0.207	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.030	-0.004	23.207	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.827	-0.922	18.077	-0.255	-0.255	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.036	0.020	19.652	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.024	-0.029	20.594	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.023	0.016	22.604	0.012	0.012	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.006	0.007	17.110	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.007	0.006	18.287	0.008	0.008	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.016	0.001	21.181	0.019	0.019	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.014	-0.007	22.319	0.011	0.011	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.028	0.013	17.256	0.014	0.014	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.030	0.002	20.402	0.011	0.011	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.077	-0.031	23.462	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.069	-0.028	23.638	0.012	0.012	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.002	0.002	19.074	0.009	0.009	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.036	0.028	23.072	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.011	0.017	25.043	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.038	-0.014	25.926	0.010	0.010	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.031	-0.032	19.699	0.008	0.008	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.807	-0.891	18.099	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.056	-0.040	17.702	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.052	0.028	13.361	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.040	-0.023	14.209	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.034	0.026	9.132	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.045	0.018	12.549	0.007	0.007	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.780	-0.881	13.551	-0.569	-0.569	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.021	-0.012	15.592	0.122	0.122	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.852	0.916	19.036	0.427	0.427	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.008	0.006	16.792	0.006	0.006	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.020	0.019	19.044	0.022	0.022	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.013	0.013	15.866	0.037	0.037	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.934	0.952	19.036	0.344	0.344	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.053	-0.028	21.989	0.034	0.034	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.017	0.011	19.486	0.024	0.024	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.854	-0.912	21.582	-0.222	-0.222	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.032	-0.029	23.840	0.013	0.013	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.087	-0.028	23.287	0.010	0.010	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.058	0.025	20.804	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.004	0.017	25.010	0.011	0.011	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.832	-0.896	27.909	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.071	-0.048	26.099	0.009	0.009	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.027	0.003	22.823	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.024	-0.009	23.836	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.012	0.013	19.511	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.023	-0.013	21.745	0.014	0.014	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.799	0.895	18.542	0.400	0.400	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.057	0.032	16.107	0.028	0.028	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.888	-0.944	17.471	-0.382	-0.382	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.005	-0.027	14.642	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.032	0.019	13.238	0.071	0.071	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.965	0.966	15.146	0.381	0.381	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.905	0.949	16.110	0.586	0.586	0.000	0.000	0.000	0.000
138	A	140	CYS	0	-0.037	0.006	11.675	0.031	0.031	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.019	0.005	14.914	0.064	0.064	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.025	0.019	12.228	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.103	-0.065	14.754	0.047	0.047	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.041	0.022	16.149	-0.029	-0.029	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.052	0.026	18.506	0.010	0.010	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.869	0.947	20.661	0.084	0.084	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.013	-0.004	23.024	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.901	-0.954	24.720	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.743	0.859	27.975	0.100	0.100	0.000	0.000	0.000	0.000
148	A	150	GLN	0	0.010	0.007	26.837	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.040	-0.010	26.251	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.014	-0.016	29.405	0.006	0.006	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.002	-0.005	26.090	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.836	-0.921	29.870	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.019	0.008	27.725	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.863	-0.921	29.360	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.817	0.887	32.738	0.058	0.058	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.045	-0.027	27.199	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	159	TRP	0	-0.053	-0.013	30.039	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.028	0.001	32.005	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.842	-0.922	33.625	-0.051	-0.051	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.075	-0.054	34.173	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.028	-0.024	38.952	0.004	0.004	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.009	-0.005	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.848	-0.915	40.931	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.010	-0.008	43.456	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.017	0.011	39.513	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.010	0.016	39.236	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.039	-0.013	33.964	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.842	0.906	34.031	0.049	0.049	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.042	-0.072	29.475	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.044	0.030	26.428	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.023	-0.015	24.270	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.053	0.031	21.388	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.028	-0.006	22.244	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.004	0.000	19.752	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.068	-0.027	24.860	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.815	0.890	22.152	0.139	0.139	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.763	-0.860	27.930	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.053	0.036	30.519	0.005	0.005	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.039	-0.006	33.406	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.752	-0.833	32.505	-0.097	-0.097	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.039	-0.002	34.567	0.005	0.005	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.013	0.021	33.144	0.005	0.005	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.021	-0.042	33.032	0.008	0.008	0.000	0.000	0.000	0.000
184	A	186	GLN	0	-0.037	-0.016	35.156	0.004	0.004	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.017	0.002	37.193	0.005	0.005	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.020	0.022	34.642	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.011	0.007	37.449	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.085	-0.047	40.057	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.042	-0.030	39.916	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.026	0.002	38.433	0.004	0.004	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.027	0.012	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.014	0.016	45.939	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	HIS	0	-0.041	-0.026	47.892	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.031	0.015	42.900	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.842	0.899	45.185	0.015	0.015	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.018	0.006	42.136	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.750	0.864	37.791	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.036	0.003	35.760	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.009	0.013	29.344	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.751	-0.858	30.586	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.005	-0.024	25.464	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.038	-0.013	25.871	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.078	-0.021	26.343	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.045	0.043	26.328	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.009	-0.003	27.305	0.006	0.006	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.044	0.021	30.283	0.007	0.007	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.023	-0.014	32.324	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.000	0.006	32.559	0.004	0.004	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.025	-0.028	33.559	0.007	0.007	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.013	-0.003	35.923	0.005	0.005	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.006	0.006	38.190	0.003	0.003	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.010	-0.009	37.924	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.029	-0.001	40.042	0.003	0.003	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.820	0.909	41.815	0.048	0.048	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.004	0.018	43.712	0.003	0.003	0.000	0.000	0.000	0.000
216	A	218	SER	0	0.014	0.007	43.569	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.099	0.074	44.327	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.801	0.866	45.431	0.017	0.017	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.043	0.004	39.565	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.894	0.959	40.141	0.006	0.006	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.030	0.010	35.859	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.022	0.002	31.028	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.023	-0.005	29.870	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.037	-0.024	25.515	0.008	0.008	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.701	-0.824	22.287	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.005	0.003	17.594	0.018	0.018	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.000	0.010	19.266	0.006	0.006	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.047	0.016	20.543	0.014	0.014	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.003	-0.007	21.407	0.010	0.010	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.016	0.015	23.742	0.006	0.006	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.002	-0.001	24.316	0.009	0.009	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.792	-0.878	26.572	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.001	0.012	28.152	0.004	0.004	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.000	-0.005	29.212	0.005	0.005	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.783	0.863	27.868	0.031	0.031	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.002	0.004	32.600	0.004	0.004	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.019	0.005	33.312	0.002	0.002	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.012	-0.005	33.988	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.010	0.016	37.042	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.038	-0.013	38.369	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.078	-0.062	38.753	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	GLY	0	-0.018	0.000	41.820	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.078	-0.033	38.932	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.939	-0.971	39.253	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.011	-0.028	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.922	-0.929	31.897	0.003	0.003	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.015	-0.007	28.469	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	PHE	0	-0.039	-0.013	25.920	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.058	0.031	21.487	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.033	-0.051	22.215	0.022	0.022	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.006	0.000	15.583	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.035	0.013	19.496	0.014	0.014	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.011	0.004	22.224	0.004	0.004	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.059	-0.051	20.707	0.003	0.003	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.772	-0.868	22.224	0.072	0.072	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.009	0.020	25.227	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.840	0.922	25.812	-0.043	-0.043	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.026	0.019	30.835	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.934	0.972	33.148	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	262	PHE	0	0.019	0.021	32.521	0.000	0.000	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.813	-0.914	36.685	0.000	0.000	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.049	-0.016	36.707	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	265	ILE	0	-0.001	0.015	30.693	0.002	0.002	0.000	0.000	0.000	0.000
264	A	266	ILE	0	-0.005	0.001	32.733	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.023	-0.001	27.267	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.030	-0.032	28.868	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.001	0.011	24.494	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.014	0.003	21.436	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.051	-0.023	23.871	0.008	0.008	0.000	0.000	0.000	0.000
270	A	272	HIS	0	0.020	0.010	19.606	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.847	-0.898	16.457	-0.418	-0.418	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.006	-0.002	19.097	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	275	MET	0	-0.048	-0.023	19.283	0.036	0.036	0.000	0.000	0.000	0.000
274	A	276	GLN	0	-0.009	-0.014	15.593	0.017	0.017	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.024	-0.018	14.773	0.042	0.042	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.008	-0.016	17.190	0.020	0.020	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.001	0.007	20.504	0.024	0.024	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.812	-0.892	16.254	-0.092	-0.092	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.023	0.003	19.250	0.025	0.025	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.005	0.002	20.625	0.019	0.019	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.043	0.011	21.751	0.028	0.028	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.047	-0.032	19.908	0.022	0.022	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.039	-0.023	22.351	0.012	0.012	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.006	-0.002	25.267	0.007	0.007	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.819	0.871	22.784	0.007	0.007	0.000	0.000	0.000	0.000
286	A	288	GLY	0	-0.039	-0.015	25.910	0.011	0.011	0.000	0.000	0.000	0.000
287	A	289	ALA	0	0.022	0.010	26.639	0.005	0.005	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.055	0.030	30.017	0.004	0.004	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.902	0.956	25.239	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	292	HIS	1	0.790	0.892	27.395	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	293	LEU	0	0.027	0.033	32.442	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.037	-0.029	35.600	0.007	0.007	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.024	0.012	39.300	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.013	-0.008	41.874	0.000	0.000	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.009	0.011	39.599	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.772	-0.854	38.399	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.014	-0.003	30.777	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.800	0.863	34.273	0.033	0.033	0.000	0.000	0.000	0.000
299	A	301	ILE	0	0.014	0.006	28.934	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	302	VAL	0	-0.057	0.001	31.906	0.000	0.000	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.052	0.018	29.049	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	304	ASN	0	-0.033	-0.026	28.937	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.017	-0.028	30.319	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	306	PHE	0	-0.017	-0.006	25.495	0.007	0.007	0.000	0.000	0.000	0.000
305	A	307	LEU	0	0.012	0.021	24.416	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.040	0.025	23.982	0.010	0.010	0.000	0.000	0.000	0.000
307	A	309	TYR	0	0.005	-0.018	25.538	0.008	0.008	0.000	0.000	0.000	0.000
308	A	310	PRO	0	-0.001	0.002	28.848	0.008	0.008	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.848	-0.921	28.980	-0.059	-0.059	0.000	0.000	0.000	0.000
310	A	312	VAL	0	0.023	0.011	25.553	0.009	0.009	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.048	-0.009	28.800	0.009	0.009	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.819	-0.902	31.795	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.899	-0.916	27.341	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.085	-0.049	29.472	0.009	0.009	0.000	0.000	0.000	0.000
315	A	317	PHE	0	-0.029	-0.031	31.716	0.005	0.005	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.036	0.003	35.190	0.002	0.002	0.000	0.000	0.000	0.000
317	A	319	PHE	0	-0.067	-0.034	37.174	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	320	HIS	0	-0.061	-0.047	35.530	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.843	-0.899	37.645	-0.026	-0.026	0.000	0.000	0.000	0.000
320	A	322	VAL	0	-0.017	-0.027	36.914	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	323	ILE	0	-0.011	0.005	39.291	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	ALA	0	0.025	0.017	40.158	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	GLN	0	-0.004	-0.012	39.026	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.046	0.028	37.868	0.000	0.000	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.006	-0.002	38.714	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.877	0.944	29.633	0.135	0.135	0.000	0.000	0.000	0.000
327	A	329	PHE	0	0.041	0.028	30.511	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	330	LYS	1	0.917	0.972	34.242	0.082	0.082	0.000	0.000	0.000	0.000
329	A	331	VAL	0	0.017	0.005	34.504	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	332	TYR	0	0.028	0.010	31.570	0.005	0.005	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.765	0.831	35.498	0.025	0.025	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.066	0.042	35.206	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	ILE	0	0.008	0.008	37.220	0.000	0.000	0.000	0.000	0.000	0.000
334	A	336	MET	0	-0.037	-0.003	35.922	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)