FMO DATABASE

FMODB ID: 59KKZ

Calculation Name: 2PJD-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4943669.288866
FMO2-HF: Nuclear repulsion	4815114.276251
FMO2-HF: Total energy	-128555.012615
FMO2-MP2: Total energy	-128931.585619

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
3.899	4.868	3.115	-1.883	-2.201	-0.004

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.080 / q_NPA : 0.029

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	4	PHE	0	0.028	0.012	3.881	0.844	1.598	-0.005	-0.364	-0.385	0.000
4	A	5	THR	0	-0.022	0.005	6.824	0.368	0.368	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.048	0.002	8.325	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	7	ALA	0	-0.014	0.004	10.238	0.059	0.059	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.063	-0.006	5.852	0.173	0.173	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.903	-0.940	4.838	0.495	0.611	0.000	-0.005	-0.111	0.000
9	A	10	VAL	0	-0.095	-0.048	6.993	0.187	0.187	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.010	-0.009	7.522	0.097	0.097	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.072	0.051	2.348	0.369	-0.341	3.029	-1.192	-1.128	-0.006
12	A	13	ARG	0	-0.026	0.006	5.756	0.142	0.142	0.000	0.000	0.000	0.000
13	A	14	HIS	1	0.829	0.915	8.835	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.011	-0.016	6.775	0.021	0.021	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.853	-0.924	8.509	0.208	0.208	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.972	-0.983	11.905	0.054	0.054	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.058	-0.045	9.221	-0.060	-0.060	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.894	-0.935	10.593	0.277	0.277	0.000	0.000	0.000	0.000
19	A	20	GLN	0	-0.071	-0.036	12.587	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.002	0.005	14.196	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.848	0.928	15.108	0.053	0.053	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.050	0.020	11.632	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.017	0.019	15.337	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.004	-0.026	9.403	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.049	0.007	14.502	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.036	0.012	15.985	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.913	-0.956	16.191	-0.282	-0.282	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.058	-0.032	12.858	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.072	-0.062	12.703	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.805	-0.852	8.014	-1.347	-1.347	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.815	-0.923	7.121	-1.542	-1.542	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.023	0.005	3.315	-0.437	-0.261	0.036	-0.071	-0.141	0.000
33	A	34	PRO	0	-0.047	-0.019	6.299	0.303	0.303	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.032	-0.030	8.996	0.156	0.156	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.722	0.837	3.163	3.197	3.830	0.055	-0.251	-0.436	0.002
36	A	37	LEU	0	-0.037	-0.006	5.300	0.231	0.231	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.877	-0.923	6.330	0.352	0.352	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.067	-0.060	8.800	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.022	0.025	11.955	0.015	0.015	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.096	-0.057	14.861	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.058	0.060	11.061	0.017	0.017	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.918	0.963	14.256	0.158	0.158	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.035	0.015	14.548	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.003	0.025	16.608	0.015	0.015	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.002	0.005	17.800	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.020	0.000	19.865	0.014	0.014	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.026	-0.024	19.338	0.019	0.019	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.043	0.003	20.218	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.045	0.019	18.728	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.004	0.002	15.882	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.039	0.028	16.004	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.017	0.000	18.056	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.075	-0.048	12.449	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.030	0.010	11.366	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.009	0.009	14.280	0.015	0.015	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.877	0.959	13.902	0.351	0.351	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.010	-0.013	11.365	0.044	0.044	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.003	0.013	12.981	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.011	0.002	15.281	0.035	0.035	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.887	-0.956	19.020	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.013	0.012	16.658	0.022	0.022	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.020	-0.004	16.196	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.756	0.831	18.158	0.146	0.146	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.002	-0.016	20.703	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.008	-0.001	22.981	0.013	0.013	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.018	0.012	25.206	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.002	-0.001	26.810	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.013	0.030	23.872	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.008	-0.022	25.726	0.014	0.014	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.048	-0.005	26.284	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.853	-0.916	26.641	-0.098	-0.098	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.840	-0.897	23.024	-0.132	-0.132	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.051	-0.035	21.838	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.002	0.017	22.809	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.979	-0.990	22.528	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.009	0.017	19.299	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.873	-0.910	18.849	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.004	-0.030	15.518	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.027	0.001	17.325	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	ILE	0	-0.014	0.006	11.014	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.029	-0.042	14.655	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.008	-0.034	8.317	0.070	0.070	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.008	-0.025	15.277	0.018	0.018	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.032	0.027	18.134	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.886	0.934	18.025	0.208	0.208	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.001	0.009	22.593	0.024	0.024	0.000	0.000	0.000	0.000
87	A	88	LYS	1	1.010	0.997	25.402	0.059	0.059	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.022	-0.005	27.133	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.880	-0.932	22.540	-0.159	-0.159	0.000	0.000	0.000	0.000
90	A	91	ALA	0	0.035	0.012	23.264	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.037	-0.034	24.369	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.013	0.019	26.884	0.002	0.002	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.033	0.017	21.400	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.012	0.013	21.206	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.018	0.004	24.569	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.003	0.010	26.138	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.029	-0.003	20.735	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.010	-0.001	23.196	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.111	-0.051	26.086	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.040	-0.021	26.585	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.020	0.009	21.592	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.035	0.019	24.847	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.033	0.028	26.560	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.093	-0.048	26.676	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.004	-0.012	21.034	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.868	-0.927	19.042	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.037	-0.031	19.338	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.038	0.014	14.875	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.030	-0.012	16.822	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.011	0.013	11.918	0.030	0.030	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.048	0.012	15.111	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.834	-0.907	16.503	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	114	ASN	0	0.001	-0.004	18.480	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.841	0.905	21.568	0.056	0.056	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.038	-0.015	20.539	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.042	0.022	22.585	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.039	0.034	18.626	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.959	0.972	21.880	0.041	0.041	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.076	-0.037	24.545	0.007	0.007	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.011	0.011	22.589	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.905	-0.947	24.652	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.018	-0.015	26.567	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.093	-0.029	26.633	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.044	0.014	23.437	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.021	0.019	27.685	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.898	-0.942	30.221	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.046	-0.024	28.510	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.052	0.022	24.943	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	PRO	0	-0.019	0.003	25.779	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.006	-0.002	21.891	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	ASN	0	0.016	0.013	23.062	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.873	0.930	20.160	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.042	0.023	16.476	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.968	-0.976	18.218	0.035	0.035	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.010	-0.004	15.038	0.005	0.005	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.033	-0.017	14.687	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.957	0.957	16.566	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.875	0.926	18.239	0.035	0.035	0.000	0.000	0.000	0.000
139	A	140	CYS	0	0.001	0.016	14.876	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	141	GLY	0	-0.010	0.001	17.017	0.022	0.022	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.047	0.022	13.574	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.045	-0.021	16.608	0.021	0.021	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.077	0.037	18.168	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.057	0.034	19.855	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.927	0.989	22.104	0.017	0.017	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.007	-0.010	24.484	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.923	-0.958	26.343	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.810	0.890	30.010	0.040	0.040	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.033	-0.016	29.504	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.032	0.007	29.239	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.006	-0.011	32.222	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.022	-0.014	30.186	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.837	-0.932	33.151	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.005	-0.003	32.248	0.001	0.001	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.874	-0.942	33.726	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.860	0.930	36.819	0.050	0.050	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.069	-0.041	31.712	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.037	0.008	35.025	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.015	0.004	36.904	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.923	-0.991	38.587	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.089	-0.060	38.915	0.004	0.004	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.005	0.012	43.725	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.019	-0.003	42.763	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.863	-0.925	46.054	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.004	0.009	48.698	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.041	-0.010	44.544	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.008	0.005	44.148	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.019	0.000	38.949	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.936	0.978	39.206	0.052	0.052	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.052	-0.064	34.486	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.053	0.035	31.512	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	PRO	0	-0.030	-0.011	29.051	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.051	0.021	26.631	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.047	-0.025	27.420	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.029	0.014	25.097	0.007	0.007	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.016	-0.018	30.104	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.765	0.888	27.435	0.115	0.115	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.780	-0.870	32.788	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.056	0.040	35.437	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.044	-0.008	38.389	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.780	-0.850	37.257	-0.060	-0.060	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.050	0.000	39.291	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.003	0.008	37.908	0.002	0.002	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.008	-0.051	37.898	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLN	0	0.003	-0.002	39.943	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.022	0.006	41.504	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	0.033	0.031	39.230	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.008	0.008	42.183	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.082	-0.040	44.703	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.053	-0.046	44.710	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.047	-0.014	43.256	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.025	0.013	47.540	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.015	0.018	50.738	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.027	-0.022	52.651	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.008	-0.012	47.628	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.837	0.896	50.077	0.031	0.031	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.037	0.009	47.174	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.796	0.906	42.582	0.048	0.048	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.025	-0.002	40.433	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.020	0.008	34.104	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.869	-0.934	35.519	-0.071	-0.071	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.026	-0.019	30.176	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.061	-0.012	30.243	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.047	-0.035	31.301	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.046	0.038	31.361	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.000	-0.009	32.574	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.058	0.028	35.387	0.004	0.004	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.013	0.000	37.617	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.011	0.008	37.732	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.027	0.000	38.760	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.003	0.013	41.258	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.003	0.010	43.447	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.039	-0.029	42.791	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.029	-0.002	45.252	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.834	0.913	47.098	0.040	0.040	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.032	0.044	48.258	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.035	-0.018	48.560	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.050	0.029	49.098	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.899	0.948	50.383	0.032	0.032	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.043	0.005	44.437	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.916	0.952	45.143	0.041	0.041	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.059	0.017	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	THR	0	0.020	0.028	35.812	0.002	0.002	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.022	-0.002	35.073	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.007	-0.001	30.413	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.670	-0.835	27.556	-0.120	-0.120	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.015	0.020	22.904	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.025	0.009	24.335	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.071	0.034	25.504	0.011	0.011	0.000	0.000	0.000	0.000
230	A	231	PRO	0	0.013	-0.004	26.236	0.010	0.010	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.007	0.022	28.847	0.009	0.009	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.027	-0.015	29.287	0.008	0.008	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.908	-0.971	31.420	-0.078	-0.078	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.007	-0.002	33.195	0.006	0.006	0.000	0.000	0.000	0.000
235	A	236	SER	0	0.008	0.001	34.118	0.007	0.007	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.890	0.963	33.149	0.087	0.087	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.014	0.013	37.764	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	THR	0	0.041	0.019	38.364	0.005	0.005	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.007	-0.001	39.347	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.013	0.021	42.167	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.083	-0.039	43.499	0.003	0.003	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.086	-0.063	43.912	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.028	-0.011	46.923	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.068	-0.030	44.469	0.001	0.001	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.941	-0.964	44.593	-0.046	-0.046	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.006	-0.029	41.512	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.980	-0.974	36.874	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.015	-0.001	33.634	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.058	-0.038	30.772	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.051	0.031	26.609	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.006	-0.038	26.829	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.026	0.020	20.715	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	VAL	0	0.016	0.006	24.306	0.006	0.006	0.000	0.000	0.000	0.000
254	A	255	PHE	0	-0.008	-0.019	27.013	0.006	0.006	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.097	-0.055	24.935	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.815	-0.880	26.244	-0.126	-0.126	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.015	0.015	29.544	0.009	0.009	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.917	0.948	31.740	0.084	0.084	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.018	0.013	35.261	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.921	0.965	37.536	0.046	0.046	0.000	0.000	0.000	0.000
261	A	262	PHE	0	-0.011	0.003	36.959	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.801	-0.890	41.263	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	264	MET	0	-0.051	-0.009	41.399	0.002	0.002	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.032	0.023	35.141	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.002	0.014	37.666	0.002	0.002	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.015	-0.009	31.770	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.004	-0.001	33.819	0.004	0.004	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.027	-0.003	29.304	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	PRO	0	0.037	0.014	26.438	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	PHE	0	-0.095	-0.038	27.783	0.003	0.003	0.000	0.000	0.000	0.000
271	A	272	HIS	0	0.056	0.030	23.529	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.815	-0.874	20.663	-0.149	-0.149	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.046	-0.024	21.714	0.012	0.012	0.000	0.000	0.000	0.000
274	A	275	MET	0	-0.019	-0.011	22.337	0.006	0.006	0.000	0.000	0.000	0.000
275	A	276	GLN	0	-0.010	-0.018	18.608	0.017	0.017	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.028	-0.008	18.405	0.001	0.001	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.015	-0.046	20.756	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.019	-0.002	23.895	0.004	0.004	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.816	-0.893	19.670	-0.151	-0.151	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.028	-0.020	23.022	0.001	0.001	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.003	0.001	24.660	0.006	0.006	0.000	0.000	0.000	0.000
282	A	283	GLN	0	0.012	-0.007	24.802	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	THR	0	-0.018	-0.002	23.845	0.003	0.003	0.000	0.000	0.000	0.000
284	A	285	LEU	0	-0.024	-0.005	26.459	0.004	0.004	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.029	0.001	29.395	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.869	0.914	26.194	0.083	0.083	0.000	0.000	0.000	0.000
287	A	288	GLY	0	-0.025	-0.014	30.116	0.002	0.002	0.000	0.000	0.000	0.000
288	A	289	ALA	0	0.034	0.015	30.859	0.004	0.004	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.033	0.031	34.221	0.003	0.003	0.000	0.000	0.000	0.000
290	A	291	ARG	1	0.886	0.957	29.324	0.087	0.087	0.000	0.000	0.000	0.000
291	A	292	HIS	1	0.775	0.879	31.943	0.078	0.078	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.066	0.046	36.921	0.000	0.000	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.096	-0.066	40.109	0.001	0.001	0.000	0.000	0.000	0.000
294	A	295	SER	0	0.001	-0.003	43.606	0.000	0.000	0.000	0.000	0.000	0.000
295	A	296	GLY	0	-0.008	-0.010	45.692	0.001	0.001	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.000	0.014	43.419	0.000	0.000	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.779	-0.899	42.599	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.014	0.004	34.815	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.792	0.868	38.772	0.045	0.045	0.000	0.000	0.000	0.000
300	A	301	ILE	0	0.016	0.014	33.382	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.036	0.013	36.413	0.004	0.004	0.000	0.000	0.000	0.000
302	A	303	ALA	0	0.039	0.005	33.038	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	304	ASN	0	0.008	0.004	32.422	0.002	0.002	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.015	-0.030	34.129	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.060	-0.026	28.813	0.002	0.002	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.000	0.014	28.031	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	PRO	0	0.045	0.017	27.632	0.004	0.004	0.000	0.000	0.000	0.000
308	A	309	TYR	0	0.011	-0.001	29.465	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	310	PRO	0	0.024	0.012	32.872	0.001	0.001	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.834	-0.907	32.784	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	312	VAL	0	-0.030	-0.010	29.568	0.000	0.000	0.000	0.000	0.000	0.000
312	A	313	LEU	0	-0.030	-0.030	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.815	-0.895	35.736	-0.039	-0.039	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.927	-0.922	30.859	-0.058	-0.058	0.000	0.000	0.000	0.000
315	A	316	THR	0	-0.098	-0.054	33.268	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	PHE	0	-0.057	-0.050	35.464	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	GLY	0	-0.029	0.003	38.712	0.003	0.003	0.000	0.000	0.000	0.000
318	A	319	PHE	0	-0.057	-0.032	40.708	0.002	0.002	0.000	0.000	0.000	0.000
319	A	320	HIS	0	-0.078	-0.053	39.420	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.868	-0.922	41.815	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.023	-0.011	41.339	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.010	-0.015	43.465	0.002	0.002	0.000	0.000	0.000	0.000
323	A	324	ALA	0	0.020	0.018	44.312	0.001	0.001	0.000	0.000	0.000	0.000
324	A	325	GLN	0	0.011	-0.012	42.854	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	THR	0	0.032	0.028	42.010	0.001	0.001	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.003	0.001	42.952	0.000	0.000	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.906	0.958	32.907	0.051	0.051	0.000	0.000	0.000	0.000
328	A	329	PHE	0	-0.004	-0.009	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	LYS	1	0.960	0.985	38.333	0.043	0.043	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.031	0.019	38.701	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	332	TYR	0	-0.003	-0.015	35.799	0.004	0.004	0.000	0.000	0.000	0.000
332	A	333	ARG	1	0.807	0.881	39.787	0.035	0.035	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.065	0.041	39.107	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	ILE	0	-0.024	-0.006	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	336	MET	0	-0.018	-0.008	40.264	0.000	0.000	0.000	0.000	0.000	0.000
336	A	337	NME	0	0.027	0.025	42.810	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )