FMO DATABASE

FMODB ID: 6YM5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4930870.617155
FMO2-HF: Nuclear repulsion	4802486.407714
FMO2-HF: Total energy	-128384.209441
FMO2-MP2: Total energy	-128760.282287

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.
-15.545	-22.558	30.068	-8.665	-14.387	-0.006

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 : 0.018 / q_NPA : 0.006

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	-0.019	0.006	3.793	-1.205	1.047	-0.018	-1.161	-1.073	0.002
4	A	6	PRO	0	0.052	0.005	5.362	-0.668	-0.668	0.000	0.000	0.000	0.000
5	A	7	ALA	0	-0.016	0.002	7.645	0.010	0.010	0.000	0.000	0.000	0.000
6	A	8	SER	0	0.063	-0.007	2.132	0.755	0.709	1.899	-0.808	-1.045	0.000
7	A	9	GLU	-1	-0.899	-0.938	3.994	-5.673	-5.371	0.000	-0.084	-0.218	0.000
8	A	10	VAL	0	-0.102	-0.050	5.816	0.799	0.799	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.007	-0.008	5.880	0.296	0.296	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.080	0.053	1.724	0.688	-1.189	5.199	-1.514	-1.807	-0.001
11	A	13	ARG	0	-0.029	0.003	6.277	0.618	0.618	0.000	0.000	0.000	0.000
12	A	14	HIS	1	0.828	0.915	9.462	0.897	0.897	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.013	-0.014	8.385	0.048	0.048	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.854	-0.924	9.879	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.972	-0.983	13.378	-0.236	-0.236	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.058	-0.045	9.821	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.894	-0.936	12.316	0.239	0.239	0.000	0.000	0.000	0.000
18	A	20	GLN	0	-0.072	-0.036	14.060	0.085	0.085	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.003	0.005	14.494	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.847	0.927	15.144	-0.068	-0.068	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.056	0.023	11.203	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.013	0.018	13.663	0.056	0.056	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.001	-0.028	7.437	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.049	0.007	11.642	0.059	0.059	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.038	0.014	12.045	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.917	-0.957	11.187	-0.463	-0.463	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.057	-0.032	8.150	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	30	GLN	0	-0.068	-0.060	7.248	0.102	0.102	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.807	-0.853	2.672	-4.308	-3.445	1.453	-0.897	-1.419	-0.012
30	A	32	ASP	-1	-0.822	-0.931	3.590	3.007	3.793	0.018	-0.304	-0.500	-0.002
31	A	33	LEU	0	0.019	0.000	2.188	2.545	-2.742	14.049	-4.077	-4.685	-0.011
32	A	34	PRO	0	-0.040	-0.017	2.678	3.662	0.084	0.503	3.349	-0.273	-0.002
33	A	35	ALA	0	-0.027	-0.027	5.832	-0.040	-0.040	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.753	0.872	2.234	-18.407	-18.907	6.966	-3.165	-3.301	0.020
35	A	37	LEU	0	-0.031	-0.002	5.453	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.875	-0.922	6.586	0.992	0.992	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.067	-0.061	9.854	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.024	0.025	12.525	0.048	0.048	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.097	-0.057	14.684	0.019	0.019	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.054	0.058	9.885	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.922	0.965	12.698	-0.165	-0.165	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.036	0.015	11.217	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.003	0.025	13.330	0.011	0.011	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.001	0.005	13.025	-0.064	-0.064	0.000	0.000	0.000	0.000
45	A	47	GLN	0	0.022	0.001	15.155	0.007	0.007	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.027	-0.025	14.032	0.016	0.016	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.041	0.004	15.188	0.025	0.025	0.000	0.000	0.000	0.000
48	A	50	HIS	0	0.045	0.019	13.615	0.080	0.080	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.004	0.002	10.790	0.052	0.052	0.000	0.000	0.000	0.000
50	A	52	TRP	0	0.037	0.028	11.508	0.079	0.079	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.014	0.001	14.091	0.057	0.057	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.073	-0.047	8.414	0.089	0.089	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.032	0.009	7.259	0.153	0.153	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.010	0.010	10.841	0.080	0.080	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.875	0.958	10.905	-0.680	-0.680	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.014	-0.015	9.722	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	59	MET	0	-0.003	0.014	10.307	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.009	0.002	13.212	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.887	-0.956	16.473	0.145	0.145	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.012	0.012	14.742	-0.070	-0.070	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.018	-0.006	12.940	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.755	0.832	14.839	-0.110	-0.110	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.003	-0.017	16.534	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.007	0.000	18.569	0.004	0.004	0.000	0.000	0.000	0.000
65	A	67	LEU	0	0.022	0.014	20.506	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	VAL	0	-0.002	-0.003	22.157	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.015	0.031	20.061	0.014	0.014	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.013	-0.024	21.940	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.048	-0.006	23.296	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.851	-0.916	24.073	0.080	0.080	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.841	-0.898	19.798	0.046	0.046	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.047	-0.034	19.041	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.007	0.015	20.594	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.979	-0.990	20.644	0.093	0.093	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.008	0.017	17.588	0.029	0.029	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.870	-0.909	18.499	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.001	-0.031	14.443	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.029	0.001	14.831	0.023	0.023	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.014	0.006	8.862	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.027	-0.041	11.854	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.008	-0.034	4.437	0.114	0.186	-0.001	-0.004	-0.066	0.000
82	A	84	TRP	0	-0.007	-0.024	11.385	0.096	0.096	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.028	0.026	13.719	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.890	0.934	13.249	0.568	0.568	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.001	0.009	17.737	0.021	0.021	0.000	0.000	0.000	0.000
86	A	88	LYS	1	1.009	0.997	20.651	0.201	0.201	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.020	-0.006	22.678	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.877	-0.930	17.314	-0.237	-0.237	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.035	0.012	19.143	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.040	-0.035	20.020	0.009	0.009	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.014	0.019	22.299	0.009	0.009	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.037	0.018	16.681	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.009	0.012	17.950	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	MET	0	-0.017	0.004	21.021	0.017	0.017	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.001	0.011	22.215	0.011	0.011	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.028	-0.003	17.065	0.012	0.012	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.006	-0.003	20.527	0.010	0.010	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.104	-0.050	23.322	0.013	0.013	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.041	-0.021	23.603	0.012	0.012	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.022	0.009	19.164	0.011	0.011	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.034	0.019	23.245	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.034	0.028	24.916	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	105	GLY	0	-0.094	-0.049	25.568	0.010	0.010	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.003	-0.012	19.500	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.868	-0.926	18.129	-0.153	-0.153	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.036	-0.031	17.384	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	PHE	0	0.037	0.014	12.991	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.031	-0.013	14.127	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.013	0.014	8.826	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.047	0.012	12.102	0.022	0.022	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.837	-0.907	13.040	-0.643	-0.643	0.000	0.000	0.000	0.000
112	A	114	ASN	0	0.004	-0.003	15.109	0.087	0.087	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.841	0.904	18.297	0.454	0.454	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.042	-0.016	16.544	0.022	0.022	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.043	0.022	18.554	0.018	0.018	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.041	0.035	15.430	0.035	0.035	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.958	0.972	18.466	0.366	0.366	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.077	-0.037	21.496	0.033	0.033	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.012	0.012	19.339	0.025	0.025	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.896	-0.944	21.473	-0.215	-0.215	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.028	-0.019	23.826	0.022	0.022	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.093	-0.030	23.001	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.044	0.015	20.573	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.020	0.018	24.832	0.010	0.010	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.898	-0.942	27.647	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.042	-0.023	25.837	0.014	0.014	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.048	0.021	22.860	0.011	0.011	0.000	0.000	0.000	0.000
128	A	130	PRO	0	-0.018	0.003	23.543	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.005	-0.002	19.597	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.017	0.014	21.431	0.007	0.007	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.875	0.930	18.353	0.437	0.437	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.044	0.024	16.066	0.029	0.029	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.970	-0.978	17.117	-0.407	-0.407	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.010	-0.004	13.732	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.034	-0.016	13.743	0.088	0.088	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.958	0.956	15.489	0.455	0.455	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.873	0.925	15.958	0.578	0.578	0.000	0.000	0.000	0.000
138	A	140	CYS	0	0.006	0.018	12.492	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.007	0.000	14.468	0.076	0.076	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.037	0.019	12.019	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.039	-0.021	14.607	0.050	0.050	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.078	0.038	16.239	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.051	0.032	18.364	0.014	0.014	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.930	0.990	20.597	0.098	0.098	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.003	-0.008	22.971	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.929	-0.961	24.511	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.813	0.891	28.131	0.103	0.103	0.000	0.000	0.000	0.000
148	A	150	GLN	0	-0.031	-0.014	27.236	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.031	0.007	26.204	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	VAL	0	0.004	-0.012	29.333	0.007	0.007	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.019	-0.013	25.880	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.839	-0.931	29.552	-0.040	-0.040	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.008	-0.002	27.908	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.877	-0.943	29.334	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	157	LYS	1	0.860	0.929	32.422	0.055	0.055	0.000	0.000	0.000	0.000
156	A	158	PHE	0	-0.069	-0.040	27.416	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	159	TRP	0	-0.037	0.008	30.096	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	160	GLY	0	-0.015	0.004	31.907	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.926	-0.992	33.434	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.086	-0.058	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.006	0.012	38.325	0.003	0.003	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.019	-0.002	37.209	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.862	-0.925	40.503	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.006	0.007	43.143	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.039	-0.010	38.996	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.009	0.006	38.664	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.025	-0.002	33.413	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.938	0.978	33.862	0.034	0.034	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.047	-0.063	29.014	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.050	0.034	26.356	0.002	0.002	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.028	-0.011	24.095	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.052	0.021	21.284	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	VAL	0	-0.050	-0.026	21.888	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.032	0.012	19.545	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	SER	0	-0.020	-0.018	24.685	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.766	0.888	21.876	0.116	0.116	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.779	-0.870	27.251	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.056	0.041	29.875	0.005	0.005	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.043	-0.007	32.862	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.782	-0.851	31.805	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.052	0.001	33.876	0.005	0.005	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.005	0.007	32.702	0.005	0.005	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.008	-0.050	32.453	0.009	0.009	0.000	0.000	0.000	0.000
184	A	186	GLN	0	0.000	-0.003	34.574	0.003	0.003	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.020	0.007	36.602	0.005	0.005	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.036	0.032	34.060	0.005	0.005	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.006	0.007	36.987	0.005	0.005	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.085	-0.042	39.390	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.049	-0.044	39.594	0.004	0.004	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.047	-0.014	38.028	0.004	0.004	0.000	0.000	0.000	0.000
191	A	193	THR	0	0.025	0.013	42.373	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.013	0.016	45.546	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	HIS	0	-0.028	-0.022	47.386	0.003	0.003	0.000	0.000	0.000	0.000
194	A	196	THR	0	0.011	-0.012	42.590	0.003	0.003	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.836	0.896	45.071	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.038	0.009	42.361	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.793	0.906	37.880	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.028	-0.003	35.328	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	LEU	0	0.022	0.011	29.211	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.875	-0.936	30.213	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.028	-0.018	25.117	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.060	-0.012	24.937	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	CYS	0	-0.048	-0.036	25.988	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.048	0.040	25.875	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.003	-0.008	27.040	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.055	0.026	29.849	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.010	-0.001	32.123	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.013	0.009	32.385	0.003	0.003	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.025	-0.001	33.400	0.006	0.006	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.004	0.012	35.856	0.004	0.004	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.005	0.011	37.959	0.002	0.002	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.038	-0.028	37.545	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.029	-0.002	39.867	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	ARG	1	0.831	0.911	41.735	0.036	0.036	0.000	0.000	0.000	0.000
215	A	217	HIS	0	0.032	0.044	42.931	0.004	0.004	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.035	-0.017	43.304	0.003	0.003	0.000	0.000	0.000	0.000
217	A	219	PRO	0	0.051	0.029	43.850	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	LYS	1	0.899	0.949	45.171	0.004	0.004	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.040	0.005	39.232	0.003	0.003	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.912	0.950	40.260	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.062	0.018	35.876	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	THR	0	0.016	0.027	30.920	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.019	-0.001	29.797	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.010	-0.002	25.431	0.006	0.006	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.669	-0.833	22.105	-0.088	-0.088	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.012	0.018	17.659	0.018	0.018	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.032	0.007	19.085	0.010	0.010	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.079	0.037	20.222	0.010	0.010	0.000	0.000	0.000	0.000
229	A	231	PRO	0	0.012	-0.004	20.903	0.007	0.007	0.000	0.000	0.000	0.000
230	A	232	ALA	0	-0.009	0.021	23.400	0.005	0.005	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.008	-0.009	24.030	0.008	0.008	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.925	-0.977	26.260	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.009	-0.001	27.814	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.012	0.002	28.666	0.003	0.003	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.886	0.961	28.273	0.003	0.003	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.011	0.012	32.449	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	THR	0	0.043	0.020	32.865	0.001	0.001	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.003	0.001	33.960	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	ALA	0	0.007	0.018	36.841	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.080	-0.038	38.121	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	ASN	0	-0.087	-0.063	38.425	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	GLY	0	-0.026	-0.010	41.468	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.071	-0.030	39.104	0.002	0.002	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.939	-0.962	39.321	0.005	0.005	0.000	0.000	0.000	0.000
245	A	247	GLY	0	-0.008	-0.030	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	GLU	-1	-0.979	-0.973	32.058	0.030	0.030	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.016	-0.001	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	PHE	0	-0.059	-0.038	26.023	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	ALA	0	0.062	0.035	21.652	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.014	-0.041	22.140	0.021	0.021	0.000	0.000	0.000	0.000
251	A	253	ASN	0	0.024	0.020	16.263	-0.059	-0.059	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.020	0.007	19.545	0.013	0.013	0.000	0.000	0.000	0.000
253	A	255	PHE	0	-0.010	-0.020	22.236	0.003	0.003	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.098	-0.056	20.720	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.818	-0.880	22.168	0.129	0.129	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.012	0.015	25.274	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	259	LYS	1	0.917	0.948	27.999	-0.083	-0.083	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.020	0.014	31.166	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.921	0.964	33.361	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	262	PHE	0	-0.011	0.003	32.518	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.803	-0.891	36.740	0.014	0.014	0.000	0.000	0.000	0.000
262	A	264	MET	0	-0.053	-0.010	36.468	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.033	0.023	30.426	0.004	0.004	0.000	0.000	0.000	0.000
264	A	266	ILE	0	0.001	0.013	32.660	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	SER	0	0.014	-0.009	26.710	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	268	ASN	0	-0.002	0.000	28.558	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.026	-0.003	24.253	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.035	0.014	21.071	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.092	-0.037	23.397	0.011	0.011	0.000	0.000	0.000	0.000
270	A	272	HIS	0	0.051	0.027	18.959	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	273	ASP	-1	-0.820	-0.883	16.214	-0.399	-0.399	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.024	-0.005	18.318	0.004	0.004	0.000	0.000	0.000	0.000
273	A	275	MET	0	-0.022	-0.012	19.331	0.035	0.035	0.000	0.000	0.000	0.000
274	A	276	GLN	0	-0.008	-0.017	15.638	0.019	0.019	0.000	0.000	0.000	0.000
275	A	277	THR	0	0.014	-0.017	14.255	0.039	0.039	0.000	0.000	0.000	0.000
276	A	278	SER	0	-0.015	-0.046	16.897	0.027	0.027	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.022	-0.002	20.525	0.021	0.021	0.000	0.000	0.000	0.000
278	A	280	ASP	-1	-0.812	-0.892	16.057	-0.047	-0.047	0.000	0.000	0.000	0.000
279	A	281	ALA	0	-0.029	-0.021	19.107	0.026	0.026	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.003	0.001	20.291	0.017	0.017	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.017	-0.005	21.318	0.018	0.018	0.000	0.000	0.000	0.000
282	A	284	THR	0	-0.022	-0.004	19.787	0.023	0.023	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.026	-0.006	22.368	0.010	0.010	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.030	0.002	24.938	0.008	0.008	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.868	0.914	22.833	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	288	GLY	0	-0.025	-0.014	26.072	0.011	0.011	0.000	0.000	0.000	0.000
287	A	289	ALA	0	0.036	0.016	26.857	0.004	0.004	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.041	0.033	30.008	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.886	0.954	25.628	-0.082	-0.082	0.000	0.000	0.000	0.000
290	A	292	HIS	1	0.779	0.881	27.963	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	293	LEU	0	0.070	0.047	32.789	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.106	-0.067	35.892	0.008	0.008	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.002	-0.005	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.002	-0.007	41.727	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.002	0.016	39.029	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.775	-0.896	38.069	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.011	0.005	30.378	0.001	0.001	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.793	0.869	33.969	0.018	0.018	0.000	0.000	0.000	0.000
299	A	301	ILE	0	0.016	0.014	28.806	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	302	VAL	0	-0.035	0.013	31.392	0.001	0.001	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.037	0.005	28.433	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	304	ASN	0	0.011	0.005	28.275	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	305	ALA	0	-0.015	-0.032	29.878	0.000	0.000	0.000	0.000	0.000	0.000
304	A	306	PHE	0	-0.059	-0.025	25.390	0.005	0.005	0.000	0.000	0.000	0.000
305	A	307	LEU	0	0.002	0.014	23.917	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.048	0.018	24.145	0.008	0.008	0.000	0.000	0.000	0.000
307	A	309	TYR	0	0.004	-0.002	24.821	0.011	0.011	0.000	0.000	0.000	0.000
308	A	310	PRO	0	0.027	0.013	28.994	0.008	0.008	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.835	-0.907	29.446	-0.037	-0.037	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.030	-0.010	25.879	0.009	0.009	0.000	0.000	0.000	0.000
311	A	313	LEU	0	-0.033	-0.031	28.856	0.010	0.010	0.000	0.000	0.000	0.000
312	A	314	ASP	-1	-0.817	-0.896	31.969	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.925	-0.922	27.542	0.022	0.022	0.000	0.000	0.000	0.000
314	A	316	THR	0	-0.100	-0.055	29.553	0.010	0.010	0.000	0.000	0.000	0.000
315	A	317	PHE	0	-0.052	-0.046	31.524	0.005	0.005	0.000	0.000	0.000	0.000
316	A	318	GLY	0	-0.029	0.002	35.115	0.001	0.001	0.000	0.000	0.000	0.000
317	A	319	PHE	0	-0.055	-0.032	37.157	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	320	HIS	0	-0.079	-0.053	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	321	GLU	-1	-0.870	-0.921	37.975	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	322	VAL	0	-0.020	-0.011	37.244	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	323	ILE	0	-0.010	-0.015	39.103	0.001	0.001	0.000	0.000	0.000	0.000
322	A	324	ALA	0	0.019	0.017	39.591	0.001	0.001	0.000	0.000	0.000	0.000
323	A	325	GLN	0	0.013	-0.011	38.523	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.030	0.029	37.315	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.004	0.001	38.560	0.000	0.000	0.000	0.000	0.000	0.000
326	A	328	ARG	1	0.906	0.958	28.574	0.125	0.125	0.000	0.000	0.000	0.000
327	A	329	PHE	0	-0.003	-0.009	30.232	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	330	LYS	1	0.957	0.985	33.742	0.064	0.064	0.000	0.000	0.000	0.000
329	A	331	VAL	0	0.029	0.018	34.033	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	332	TYR	0	0.000	-0.014	31.485	0.003	0.003	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.805	0.880	35.175	0.012	0.012	0.000	0.000	0.000	0.000
332	A	334	ALA	0	0.059	0.038	34.909	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	ILE	0	-0.033	-0.008	36.971	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	MET	0	0.008	0.016	36.129	0.003	0.003	0.000	0.000	0.000	0.000

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