FMO DATABASE

FMODB ID: YV1Y2

Calculation Name: 3PTW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PTW

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-22

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4654631.091952
FMO2-HF: Nuclear repulsion	4532676.421173
FMO2-HF: Total energy	-121954.670779
FMO2-MP2: Total energy	-122306.786579

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-8.9	-2.457	5.531	-5.637	-6.336	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.022

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	LEU	0	0.059	0.033	3.906	-0.489	1.342	-0.008	-0.956	-0.866	0.004
4	A	5	GLY	0	0.024	0.039	5.173	-0.846	-0.858	-0.001	-0.008	0.022	0.000
5	A	6	PHE	0	-0.057	-0.026	7.513	0.345	0.345	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.003	-0.004	10.963	0.054	0.054	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.029	0.011	13.420	0.063	0.063	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.019	0.011	17.027	0.025	0.025	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.025	-0.001	20.426	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.010	-0.001	23.179	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.028	-0.012	26.696	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.039	-0.011	25.055	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.043	0.010	27.022	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.067	-0.064	26.581	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.022	0.019	31.525	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.017	0.009	32.856	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	MET	0	-0.078	-0.011	27.470	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.064	0.019	26.499	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.787	0.902	27.457	0.133	0.133	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.811	-0.915	28.348	-0.184	-0.184	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.017	0.004	21.702	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.008	0.003	26.859	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.823	-0.895	29.429	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.086	-0.052	28.458	0.017	0.017	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.004	0.007	24.092	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.840	-0.903	27.389	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.734	-0.862	23.007	-0.183	-0.183	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.013	-0.033	23.944	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.762	0.861	26.068	0.140	0.140	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.911	-0.940	27.181	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.007	0.000	23.699	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.018	-0.006	27.092	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.852	0.909	29.807	0.122	0.122	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.789	0.868	24.683	0.162	0.162	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.006	-0.025	28.440	0.008	0.008	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.007	-0.015	30.196	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.966	-0.985	33.519	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.075	-0.029	31.072	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.042	-0.041	31.322	0.002	0.002	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.031	0.009	34.905	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.055	-0.034	36.318	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.824	-0.907	36.103	-0.112	-0.112	0.000	0.000	0.000	0.000
43	A	44	MET	0	0.010	-0.004	30.543	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.793	-0.873	32.886	-0.131	-0.131	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.822	-0.905	34.259	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.024	-0.012	33.523	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	CYS	0	-0.042	-0.016	29.492	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.041	-0.025	30.236	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.059	-0.051	34.720	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.820	-0.894	36.604	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.012	0.005	38.526	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.958	-0.977	41.212	-0.082	-0.082	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.025	-0.003	39.827	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.023	-0.027	37.223	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.024	0.019	31.136	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.024	0.003	33.259	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.870	0.932	35.350	0.106	0.106	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.073	0.024	32.318	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.813	-0.874	31.914	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.020	-0.015	33.193	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.035	-0.046	29.294	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.017	0.001	27.702	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.038	0.025	26.935	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.057	0.049	27.832	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.011	-0.003	23.520	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.016	0.002	21.981	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.014	-0.005	23.193	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.017	-0.015	24.208	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.024	-0.039	19.617	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	71	MET	0	0.028	0.027	19.845	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.012	0.020	21.138	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.043	0.007	19.042	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.001	-0.002	14.452	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.000	-0.016	17.464	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.001	0.006	19.919	0.013	0.013	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.026	-0.024	15.181	0.007	0.007	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.831	-0.906	14.470	-0.418	-0.418	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.819	0.904	16.159	0.204	0.204	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.073	-0.031	18.367	0.030	0.030	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.003	0.009	15.003	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.026	-0.011	11.968	-0.073	-0.073	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.822	0.895	10.279	0.437	0.437	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.012	-0.039	5.985	-0.104	-0.104	0.000	0.000	0.000	0.000
84	A	85	HIS	0	0.014	0.011	2.790	-0.876	-0.097	0.137	-0.383	-0.532	-0.001
85	A	86	ILE	0	0.024	0.019	2.334	-0.138	-0.114	1.565	-0.601	-0.988	0.001
86	A	87	SER	0	-0.028	-0.009	6.567	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	88	CYS	0	0.050	0.026	10.131	0.103	0.103	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.057	0.029	13.256	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.016	0.012	16.615	0.023	0.023	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.019	-0.001	19.860	0.021	0.021	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.032	0.007	21.855	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.048	0.021	18.986	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.737	-0.826	17.155	-0.304	-0.304	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.056	0.015	18.048	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.009	-0.002	17.978	0.014	0.014	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.011	0.016	13.816	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.025	0.014	14.857	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.038	-0.004	17.254	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.033	-0.021	10.290	0.100	0.100	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.039	-0.017	13.442	0.019	0.019	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.017	0.001	14.331	0.056	0.056	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.008	0.009	17.379	0.036	0.036	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.038	0.020	19.088	0.024	0.024	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.031	0.013	21.304	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.037	0.015	22.712	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.699	-0.835	24.027	-0.149	-0.149	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.809	-0.892	26.597	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.020	0.012	24.523	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.021	-0.011	25.455	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.820	0.883	27.837	0.115	0.115	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.017	0.007	25.531	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.000	-0.012	24.904	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.836	0.933	28.225	0.110	0.110	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.864	0.923	31.774	0.097	0.097	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.870	0.924	24.812	0.192	0.192	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.004	-0.003	30.775	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.832	0.910	31.855	0.093	0.093	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.001	-0.008	33.155	0.005	0.005	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.019	-0.008	28.381	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.009	0.019	33.496	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.874	-0.947	36.466	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.060	-0.013	36.464	0.005	0.005	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.008	-0.008	37.729	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	ALA	0	-0.001	0.009	40.207	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.853	-0.912	41.311	-0.086	-0.086	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.006	-0.001	42.089	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.020	-0.008	42.194	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.030	0.004	39.386	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.009	0.007	36.691	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.013	-0.008	28.981	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.003	-0.001	33.257	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.023	0.026	30.401	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.004	-0.008	30.088	0.011	0.011	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.039	-0.029	29.046	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.775	0.863	29.347	0.101	0.101	0.000	0.000	0.000	0.000
136	A	137	MET	0	0.011	0.021	29.446	0.011	0.011	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.032	-0.043	27.152	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.037	-0.002	24.368	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.766	-0.860	26.598	-0.083	-0.083	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.014	-0.002	30.233	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.027	-0.015	29.838	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.855	-0.928	29.769	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.842	-0.901	32.724	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.024	-0.018	35.147	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.010	0.015	32.114	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.932	-0.944	36.299	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.774	0.868	38.634	0.054	0.054	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.042	-0.045	38.801	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.012	-0.004	38.493	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	PRO	0	-0.083	-0.038	40.775	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.063	-0.031	43.533	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.010	0.008	42.863	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.019	-0.021	36.959	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.010	-0.015	35.291	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.761	-0.837	31.462	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.042	0.018	28.768	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.014	-0.007	28.047	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.012	-0.026	23.753	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.050	0.035	22.053	0.015	0.015	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.008	0.009	20.403	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.022	-0.004	19.322	-0.036	-0.036	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.046	0.017	19.644	0.025	0.025	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.027	0.007	22.833	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.051	-0.030	24.055	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.061	0.039	24.342	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.029	-0.010	26.699	0.004	0.004	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.049	0.035	28.635	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.062	-0.042	31.452	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.084	0.025	33.540	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.811	-0.915	36.848	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.081	-0.031	39.646	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.010	0.009	41.784	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.050	0.039	40.433	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.016	-0.012	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.819	-0.895	39.468	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.796	0.883	42.527	0.055	0.055	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.054	0.044	37.122	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.068	-0.044	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.857	-0.895	39.550	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.061	0.027	40.135	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.011	-0.004	34.974	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.777	0.879	38.041	0.058	0.058	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.907	-0.957	40.556	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.024	0.008	36.703	0.003	0.003	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.006	0.012	37.690	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.042	0.033	34.873	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.879	0.929	34.265	0.106	0.106	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.072	0.038	34.075	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.079	-0.043	33.380	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.896	0.926	34.787	0.072	0.072	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.022	-0.006	30.736	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.027	-0.005	34.306	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.034	-0.032	32.450	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.050	-0.045	35.890	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.075	0.034	35.271	0.005	0.005	0.000	0.000	0.000	0.000
196	A	197	PRO	0	-0.024	-0.004	34.532	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.032	-0.011	29.761	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	HIS	0	0.008	0.022	25.069	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	200	CYS	0	-0.028	0.024	28.970	0.004	0.004	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.009	-0.033	31.858	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	MET	0	-0.036	-0.009	34.319	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.003	0.006	31.608	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	GLN	0	-0.008	-0.011	33.888	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.024	0.007	35.178	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.023	-0.009	33.121	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.008	-0.009	31.338	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.834	-0.896	32.303	-0.059	-0.059	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.853	0.923	35.124	0.076	0.076	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.025	-0.015	27.538	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.891	-0.949	30.681	-0.067	-0.067	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.849	-0.910	31.717	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.857	-0.923	32.546	-0.077	-0.077	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.020	-0.011	26.184	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.070	-0.040	29.286	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.720	0.855	31.759	0.071	0.071	0.000	0.000	0.000	0.000
216	A	217	ILE	0	-0.077	-0.021	27.363	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.064	-0.025	27.091	0.003	0.003	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.003	-0.007	22.626	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.086	-0.047	20.758	0.031	0.031	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.877	0.919	14.847	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.069	0.045	13.995	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	223	ASN	0	-0.069	-0.031	12.964	0.125	0.125	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.022	0.007	8.574	-0.106	-0.106	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.000	0.001	5.939	0.136	0.136	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.004	0.002	9.367	-0.227	-0.227	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.068	-0.019	8.023	0.129	0.129	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.009	-0.011	12.882	0.011	0.011	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.027	-0.044	16.695	0.039	0.039	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.006	0.009	18.945	0.013	0.013	0.000	0.000	0.000	0.000
230	A	231	LYS	1	0.780	0.887	16.217	0.097	0.097	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.013	-0.003	16.618	0.022	0.022	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.908	-0.975	13.041	-0.062	-0.062	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.025	-0.003	10.548	-0.036	-0.036	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.065	-0.043	12.546	0.064	0.064	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.031	-0.016	13.831	0.019	0.019	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.971	-1.008	16.163	0.100	0.100	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.951	-0.968	18.454	0.026	0.026	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.806	-0.874	17.897	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.011	-0.022	20.925	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	241	ILE	0	0.030	-0.002	20.009	-0.012	-0.012	0.000	0.000	0.000	0.000
241	A	242	ILE	0	0.020	0.022	22.485	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.853	-0.901	26.071	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.031	0.022	19.706	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.002	-0.010	20.894	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.036	-0.025	24.218	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.040	-0.054	25.403	0.006	0.006	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.046	-0.032	20.578	0.018	0.018	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.012	-0.012	24.840	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.824	0.926	28.050	0.085	0.085	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.848	0.908	26.495	0.097	0.097	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.003	0.006	24.745	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.027	-0.006	20.239	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	254	LEU	0	0.027	0.012	18.873	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.013	-0.007	15.663	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.042	-0.031	15.776	-0.062	-0.062	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.001	-0.012	15.298	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.758	-0.876	13.164	-0.404	-0.404	0.000	0.000	0.000	0.000
258	A	259	ILE	0	-0.034	-0.027	11.209	-0.139	-0.139	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.908	-0.948	10.461	-0.389	-0.389	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.894	0.927	10.290	0.064	0.064	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.060	-0.004	6.906	0.017	0.017	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.046	-0.031	5.707	-0.533	-0.533	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.892	-0.920	6.834	0.026	0.026	0.000	0.000	0.000	0.000
264	A	265	SER	0	-0.039	-0.025	4.470	0.513	0.602	-0.001	-0.012	-0.076	0.000
265	A	266	GLY	0	0.006	-0.001	2.560	-3.638	-1.309	0.767	-1.434	-1.662	-0.019
266	A	267	VAL	0	-0.074	-0.014	2.429	-3.161	-1.953	3.073	-2.226	-2.056	-0.022
267	A	268	ASP	-1	-0.815	-0.884	4.368	-0.196	-0.001	-0.001	-0.017	-0.178	0.000
268	A	269	THR	0	-0.033	-0.049	6.729	0.676	0.676	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.029	0.004	8.643	-0.362	-0.362	0.000	0.000	0.000	0.000
270	A	271	ILE	0	0.002	-0.010	10.791	0.210	0.210	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.757	-0.855	13.194	-0.447	-0.447	0.000	0.000	0.000	0.000
272	A	273	ILE	0	-0.012	-0.011	13.739	0.039	0.039	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.062	0.021	17.580	0.012	0.012	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.024	0.000	21.268	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.027	0.010	23.634	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	LYS	1	0.760	0.846	21.261	0.295	0.295	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.018	0.024	21.662	0.002	0.002	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.027	-0.012	16.693	0.007	0.007	0.000	0.000	0.000	0.000
279	A	280	SER	0	-0.005	-0.045	17.074	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.063	-0.030	18.107	0.007	0.007	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.012	-0.008	18.707	0.035	0.035	0.000	0.000	0.000	0.000
282	A	283	VAL	0	0.109	0.050	13.087	0.028	0.028	0.000	0.000	0.000	0.000
283	A	284	LYS	1	0.929	0.964	16.014	0.362	0.362	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.799	0.903	17.935	0.277	0.277	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.002	0.019	14.778	0.039	0.039	0.000	0.000	0.000	0.000
286	A	287	ASN	0	0.017	0.001	12.265	0.039	0.039	0.000	0.000	0.000	0.000
287	A	288	LYS	1	0.927	0.965	15.397	0.161	0.161	0.000	0.000	0.000	0.000
288	A	289	ASN	0	-0.029	-0.018	13.679	0.025	0.025	0.000	0.000	0.000	0.000
289	A	290	VAL	0	0.010	0.029	9.345	0.018	0.018	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.019	-0.006	10.762	0.136	0.136	0.000	0.000	0.000	0.000
291	A	292	VAL	0	-0.053	-0.021	11.826	-0.133	-0.133	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.064	-0.022	13.487	0.113	0.113	0.000	0.000	0.000	0.000
293	A	294	ASN	0	-0.006	0.002	16.055	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	VAL	0	-0.004	0.001	17.427	0.023	0.023	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.762	-0.848	19.917	-0.276	-0.276	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.772	-0.837	23.270	-0.222	-0.222	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.072	0.019	24.117	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	299	LYS	1	0.825	0.905	25.115	0.214	0.214	0.000	0.000	0.000	0.000
299	A	300	SER	0	-0.061	-0.063	21.633	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	301	LEU	0	0.027	0.024	19.684	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.754	-0.849	20.246	-0.263	-0.263	0.000	0.000	0.000	0.000
302	A	303	LYS	1	0.916	0.967	20.515	0.278	0.278	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.011	-0.019	15.445	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.026	0.010	16.405	-0.046	-0.046	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.002	-0.012	17.152	0.012	0.012	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.763	0.879	14.609	0.339	0.339	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.001	-0.012	11.144	-0.024	-0.024	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.862	0.891	13.551	0.274	0.274	0.000	0.000	0.000	0.000
309	A	310	GLU	-1	-0.857	-0.901	15.597	-0.218	-0.218	0.000	0.000	0.000	0.000
310	A	311	MET	0	-0.071	-0.039	10.306	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.894	-0.937	11.542	-0.211	-0.211	0.000	0.000	0.000	0.000
312	A	313	VAL	0	0.014	0.004	12.810	0.066	0.066	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.066	-0.042	13.016	0.034	0.034	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.050	-0.019	10.240	0.051	0.051	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.950	-0.954	12.070	0.097	0.097	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.122	-0.057	14.503	0.014	0.014	0.000	0.000	0.000	0.000

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